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 4cpv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFAGVLNDAD IAAALEACKA ADSFNHKAFF AKVGLTSKSA DDVKKAFAII DATA SEQUENCE DQDKSGFIEE DELKLFLQNF KADARALTDG ETKTFLKAGD SDGDGKIGVD DATA SEQUENCE EFTALVKA 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 0.000 177.325 177.584 -0.432 0.000 1.274 1 A CA 0.000 51.849 52.037 -0.313 0.000 0.836 1 A CB 0.000 18.704 19.000 -0.494 0.000 0.831 2 F N 0.326 120.231 119.950 -0.074 0.000 2.908 2 F HA 0.513 5.041 4.527 0.002 0.000 0.328 2 F C 1.845 177.659 175.800 0.024 0.000 1.211 2 F CA 0.397 58.385 58.000 -0.020 0.000 1.291 2 F CB 0.341 39.340 39.000 -0.001 0.000 0.962 2 F HN 0.294 nan 8.300 nan 0.000 0.505 3 A N 0.881 123.767 122.820 0.110 0.000 1.859 3 A HA -0.212 4.109 4.320 0.002 0.000 0.218 3 A C 2.381 180.018 177.584 0.088 0.000 1.242 3 A CA 2.274 54.359 52.037 0.080 0.000 0.661 3 A CB -1.270 17.747 19.000 0.030 0.000 0.842 3 A HN 0.496 nan 8.150 nan 0.000 0.455 4 G N -1.962 106.881 108.800 0.070 0.000 3.337 4 G HA2 0.320 4.281 3.960 0.002 0.000 0.246 4 G HA3 0.320 4.281 3.960 0.002 0.000 0.246 4 G C 0.963 175.915 174.900 0.086 0.000 1.131 4 G CA 0.907 46.047 45.100 0.067 0.000 0.773 4 G HN 0.755 nan 8.290 nan 0.000 0.544 5 V N -0.423 119.570 119.914 0.131 0.000 2.672 5 V HA 0.330 4.452 4.120 0.002 0.000 0.242 5 V C 1.969 178.164 176.094 0.168 0.000 1.059 5 V CA 0.769 63.166 62.300 0.161 0.000 1.081 5 V CB -0.167 31.786 31.823 0.215 0.000 0.752 5 V HN 0.244 nan 8.190 nan 0.000 0.472 6 L N 0.307 121.647 121.223 0.196 0.000 2.452 6 L HA 0.421 4.762 4.340 0.002 0.000 0.194 6 L C -0.185 176.740 176.870 0.093 0.000 1.251 6 L CA 0.108 55.034 54.840 0.142 0.000 2.559 6 L CB -0.088 42.062 42.059 0.151 0.000 2.362 6 L HN 0.313 nan 8.230 nan 0.000 1.086 7 N N -0.047 118.701 118.700 0.080 0.000 5.121 7 N HA -0.038 4.703 4.740 0.002 0.000 0.158 7 N C -0.342 175.198 175.510 0.051 0.000 1.033 7 N CA -0.177 52.905 53.050 0.052 0.000 1.122 7 N CB 0.774 39.278 38.487 0.029 0.000 1.541 7 N HN 0.432 nan 8.380 nan 0.000 0.993 8 D N 1.801 122.234 120.400 0.055 0.000 2.133 8 D HA -0.233 4.409 4.640 0.002 0.000 0.192 8 D C 1.265 177.585 176.300 0.034 0.000 1.001 8 D CA 1.951 55.984 54.000 0.055 0.000 0.844 8 D CB 0.007 40.837 40.800 0.049 0.000 0.944 8 D HN 0.521 nan 8.370 nan 0.000 0.447 9 A N 0.794 123.625 122.820 0.019 0.000 1.933 9 A HA -0.181 4.141 4.320 0.002 0.000 0.218 9 A C 1.977 179.550 177.584 -0.018 0.000 1.175 9 A CA 1.927 53.966 52.037 0.003 0.000 0.628 9 A CB -0.407 18.593 19.000 0.000 0.000 0.814 9 A HN 0.195 nan 8.150 nan 0.000 0.444 10 D N 0.117 120.501 120.400 -0.027 0.000 2.097 10 D HA -0.091 4.550 4.640 0.002 0.000 0.197 10 D C 1.887 178.118 176.300 -0.116 0.000 0.984 10 D CA 1.174 55.131 54.000 -0.071 0.000 0.826 10 D CB -0.348 40.414 40.800 -0.063 0.000 0.973 10 D HN 0.527 nan 8.370 nan 0.000 0.460 11 I N 1.144 121.678 120.570 -0.060 0.000 2.226 11 I HA -0.235 3.937 4.170 0.002 0.000 0.245 11 I C 2.482 178.582 176.117 -0.028 0.000 1.100 11 I CA 0.999 62.268 61.300 -0.052 0.000 1.374 11 I CB -0.293 37.767 38.000 0.099 0.000 1.057 11 I HN -0.084 nan 8.210 nan 0.000 0.413 12 A N 0.919 123.741 122.820 0.002 0.000 1.902 12 A HA -0.168 4.153 4.320 0.002 0.000 0.217 12 A C 2.558 180.136 177.584 -0.010 0.000 1.181 12 A CA 1.963 54.008 52.037 0.014 0.000 0.623 12 A CB -0.828 18.184 19.000 0.019 0.000 0.818 12 A HN 0.438 nan 8.150 nan 0.000 0.443 13 A N -0.205 122.590 122.820 -0.041 0.000 1.898 13 A HA 0.186 4.507 4.320 0.002 0.000 0.216 13 A C 2.514 180.051 177.584 -0.077 0.000 1.181 13 A CA 2.034 54.038 52.037 -0.054 0.000 0.620 13 A CB -1.032 17.930 19.000 -0.064 0.000 0.819 13 A HN 1.062 nan 8.150 nan 0.000 0.442 14 A N -0.184 122.543 122.820 -0.155 0.000 1.883 14 A HA -0.083 4.239 4.320 0.002 0.000 0.217 14 A C 2.188 179.777 177.584 0.009 0.000 1.186 14 A CA 1.575 53.467 52.037 -0.241 0.000 0.624 14 A CB -0.617 17.933 19.000 -0.750 0.000 0.822 14 A HN 0.475 nan 8.150 nan 0.000 0.444 15 L N -1.014 120.257 121.223 0.079 0.000 2.056 15 L HA -0.148 4.193 4.340 0.002 0.000 0.207 15 L C 2.767 179.697 176.870 0.100 0.000 1.078 15 L CA 1.401 56.337 54.840 0.159 0.000 0.749 15 L CB -0.516 41.629 42.059 0.143 0.000 0.901 15 L HN 0.437 nan 8.230 nan 0.000 0.433 16 E N 0.480 120.711 120.200 0.052 0.000 2.077 16 E HA -0.217 4.134 4.350 0.002 0.000 0.193 16 E C 2.171 178.790 176.600 0.033 0.000 0.989 16 E CA 1.387 57.808 56.400 0.035 0.000 0.800 16 E CB 0.079 29.789 29.700 0.016 0.000 0.746 16 E HN 0.433 nan 8.360 nan 0.000 0.452 17 A N 0.519 123.354 122.820 0.024 0.000 1.972 17 A HA -0.173 4.148 4.320 0.002 0.000 0.219 17 A C 2.227 179.832 177.584 0.035 0.000 1.169 17 A CA 1.453 53.497 52.037 0.011 0.000 0.635 17 A CB -0.569 18.419 19.000 -0.021 0.000 0.810 17 A HN 0.482 nan 8.150 nan 0.000 0.446 18 C N -0.809 118.544 119.300 0.088 0.000 2.548 18 C HA 0.476 4.937 4.460 0.002 0.000 0.297 18 C C 1.728 176.783 174.990 0.107 0.000 1.422 18 C CA -0.214 58.874 59.018 0.118 0.000 1.785 18 C CB -1.128 26.749 27.740 0.229 0.000 2.593 18 C HN 0.633 nan 8.230 nan 0.000 0.545 19 K N 1.700 122.144 120.400 0.073 0.000 2.097 19 K HA 0.082 4.403 4.320 0.002 0.000 0.205 19 K C 0.955 177.584 176.600 0.049 0.000 1.050 19 K CA 1.401 57.724 56.287 0.060 0.000 0.938 19 K CB -0.423 32.105 32.500 0.047 0.000 0.718 19 K HN 0.542 nan 8.250 nan 0.000 0.442 20 A N 1.931 124.776 122.820 0.042 0.000 2.477 20 A HA 0.437 4.758 4.320 0.002 0.000 0.246 20 A C 0.182 177.790 177.584 0.040 0.000 1.078 20 A CA 0.061 52.118 52.037 0.033 0.000 0.770 20 A CB 0.084 19.099 19.000 0.025 0.000 1.011 20 A HN 0.489 nan 8.150 nan 0.000 0.494 21 A N 2.855 125.694 122.820 0.032 0.000 2.567 21 A HA 0.371 4.692 4.320 0.002 0.000 0.240 21 A C 0.650 178.257 177.584 0.038 0.000 1.053 21 A CA 0.740 52.796 52.037 0.033 0.000 0.755 21 A CB -0.236 18.778 19.000 0.024 0.000 0.978 21 A HN 1.114 nan 8.150 nan 0.000 0.507 22 D N 0.780 121.210 120.400 0.049 0.000 3.041 22 D HA -0.188 4.454 4.640 0.002 0.000 0.220 22 D C 1.007 177.340 176.300 0.055 0.000 1.157 22 D CA 1.578 55.611 54.000 0.054 0.000 0.876 22 D CB -1.550 39.272 40.800 0.036 0.000 1.107 22 D HN 0.950 nan 8.370 nan 0.000 0.422 23 S N -0.996 114.743 115.700 0.066 0.000 2.556 23 S HA 0.114 4.586 4.470 0.002 0.000 0.216 23 S C 0.474 175.101 174.600 0.045 0.000 0.970 23 S CA -0.607 57.618 58.200 0.041 0.000 0.912 23 S CB 0.138 63.359 63.200 0.034 0.000 0.790 23 S HN 0.272 nan 8.310 nan 0.000 0.504 24 F N 3.621 123.532 119.950 -0.065 0.000 2.518 24 F HA 0.455 4.982 4.527 0.001 0.000 0.359 24 F C 0.214 175.915 175.800 -0.165 0.000 1.118 24 F CA -0.066 57.865 58.000 -0.115 0.000 1.287 24 F CB 0.520 39.435 39.000 -0.142 0.000 1.132 24 F HN 0.190 nan 8.300 nan 0.000 0.587 25 N N 4.619 122.681 118.700 -1.063 0.000 2.500 25 N HA 0.044 4.785 4.740 0.002 0.000 0.291 25 N C 0.665 175.296 175.510 -1.465 0.000 1.092 25 N CA -0.521 51.947 53.050 -0.969 0.000 0.890 25 N CB 0.689 38.855 38.487 -0.535 0.000 1.466 25 N HN 0.898 nan 8.380 nan 0.000 0.507 26 H N 3.059 121.324 119.070 -1.342 0.000 2.387 26 H HA -0.017 4.540 4.556 0.002 0.000 0.299 26 H C 0.649 175.546 175.328 -0.717 0.000 1.090 26 H CA 1.024 56.297 56.048 -1.292 0.000 1.332 26 H CB 0.353 29.357 29.762 -1.264 0.000 1.386 26 H HN 0.444 nan 8.280 nan 0.000 0.516 27 K N 0.877 120.793 120.400 -0.808 0.000 2.057 27 K HA -0.013 4.309 4.320 0.002 0.000 0.207 27 K C 2.653 179.112 176.600 -0.234 0.000 1.049 27 K CA 1.238 57.344 56.287 -0.301 0.000 0.931 27 K CB -0.082 32.239 32.500 -0.298 0.000 0.714 27 K HN 0.336 nan 8.250 nan 0.000 0.440 28 A N 0.613 123.227 122.820 -0.343 0.000 1.902 28 A HA -0.183 4.138 4.320 0.002 0.000 0.217 28 A C 1.997 179.445 177.584 -0.227 0.000 1.181 28 A CA 1.229 53.114 52.037 -0.254 0.000 0.623 28 A CB -0.690 18.150 19.000 -0.266 0.000 0.818 28 A HN 0.360 nan 8.150 nan 0.000 0.443 29 F N -0.393 119.269 119.950 -0.480 0.000 2.075 29 F HA -0.134 4.395 4.527 0.004 0.000 0.297 29 F C 2.048 177.720 175.800 -0.215 0.000 1.113 29 F CA 1.871 59.638 58.000 -0.388 0.000 1.218 29 F CB -0.404 38.285 39.000 -0.519 0.000 0.984 29 F HN 0.257 nan 8.300 nan 0.000 0.472 30 F N 0.163 120.180 119.950 0.111 0.000 2.126 30 F HA -0.266 4.262 4.527 0.002 0.000 0.299 30 F C 2.574 178.332 175.800 -0.070 0.000 1.096 30 F CA 0.767 58.809 58.000 0.070 0.000 1.255 30 F CB -0.985 38.086 39.000 0.119 0.000 0.997 30 F HN 0.101 nan 8.300 nan 0.000 0.479 31 A N -0.172 122.699 122.820 0.084 0.000 1.855 31 A HA -0.186 4.136 4.320 0.002 0.000 0.215 31 A C 2.225 179.763 177.584 -0.076 0.000 1.191 31 A CA 1.446 53.481 52.037 -0.003 0.000 0.613 31 A CB -0.528 18.454 19.000 -0.029 0.000 0.829 31 A HN 0.081 nan 8.150 nan 0.000 0.442 32 K N -0.184 120.119 120.400 -0.161 0.000 2.026 32 K HA -0.050 4.271 4.320 0.002 0.000 0.208 32 K C 1.877 178.331 176.600 -0.243 0.000 1.048 32 K CA 1.472 57.635 56.287 -0.207 0.000 0.929 32 K CB -0.931 31.414 32.500 -0.259 0.000 0.713 32 K HN 0.227 nan 8.250 nan 0.000 0.439 33 V N 0.000 119.687 119.914 -0.379 0.000 2.913 33 V HA -0.070 4.051 4.120 0.002 0.000 0.260 33 V C 1.030 177.053 176.094 -0.118 0.000 1.098 33 V CA 1.633 63.726 62.300 -0.346 0.000 1.121 33 V CB -0.434 30.993 31.823 -0.661 0.000 0.714 33 V HN 0.667 nan 8.190 nan 0.000 0.487 34 G N -0.816 107.948 108.800 -0.059 0.000 2.132 34 G HA2 -0.248 3.714 3.960 0.002 0.000 0.234 34 G HA3 -0.248 3.714 3.960 0.002 0.000 0.234 34 G C 0.642 175.573 174.900 0.050 0.000 0.989 34 G CA 0.447 45.547 45.100 0.001 0.000 0.676 34 G HN 0.458 nan 8.290 nan 0.000 0.522 35 L N 0.713 121.993 121.223 0.096 0.000 2.240 35 L HA 0.008 4.349 4.340 0.002 0.000 0.211 35 L C 3.182 180.074 176.870 0.037 0.000 1.106 35 L CA 2.096 57.003 54.840 0.111 0.000 0.793 35 L CB -0.387 41.792 42.059 0.201 0.000 0.927 35 L HN 0.555 nan 8.230 nan 0.000 0.446 36 T N -3.705 110.869 114.554 0.035 0.000 2.929 36 T HA -0.144 4.207 4.350 0.002 0.000 0.271 36 T C 1.635 176.334 174.700 -0.002 0.000 1.085 36 T CA 1.288 63.386 62.100 -0.003 0.000 1.125 36 T CB -0.394 68.489 68.868 0.024 0.000 0.874 36 T HN 0.413 nan 8.240 nan 0.000 0.494 37 S N -0.121 115.587 115.700 0.013 0.000 2.577 37 S HA 0.295 4.766 4.470 0.002 0.000 0.219 37 S C 0.572 175.185 174.600 0.021 0.000 0.962 37 S CA -0.756 57.451 58.200 0.013 0.000 0.921 37 S CB -0.077 63.131 63.200 0.013 0.000 0.789 37 S HN 0.282 nan 8.310 nan 0.000 0.497 38 K N 2.952 123.369 120.400 0.029 0.000 2.126 38 K HA 0.316 4.637 4.320 0.002 0.000 0.257 38 K C 0.509 177.129 176.600 0.033 0.000 1.007 38 K CA -0.059 56.255 56.287 0.045 0.000 0.928 38 K CB 1.156 33.703 32.500 0.077 0.000 1.013 38 K HN 0.457 nan 8.250 nan 0.000 0.473 39 S N -0.049 115.676 115.700 0.041 0.000 2.576 39 S HA 0.161 4.632 4.470 0.002 0.000 0.276 39 S C 1.356 175.980 174.600 0.039 0.000 1.339 39 S CA -0.033 58.187 58.200 0.033 0.000 1.039 39 S CB 1.240 64.460 63.200 0.033 0.000 0.902 39 S HN 0.578 nan 8.310 nan 0.000 0.516 40 A N 2.171 125.006 122.820 0.025 0.000 1.997 40 A HA -0.200 4.121 4.320 0.002 0.000 0.221 40 A C 1.696 179.306 177.584 0.043 0.000 1.172 40 A CA 2.284 54.336 52.037 0.024 0.000 0.645 40 A CB -1.368 17.636 19.000 0.007 0.000 0.813 40 A HN 0.954 nan 8.150 nan 0.000 0.454 41 D N -0.197 120.229 120.400 0.042 0.000 2.084 41 D HA -0.117 4.524 4.640 0.002 0.000 0.194 41 D C 1.537 177.882 176.300 0.076 0.000 0.990 41 D CA 1.554 55.583 54.000 0.048 0.000 0.826 41 D CB -0.134 40.689 40.800 0.038 0.000 0.971 41 D HN 0.467 nan 8.370 nan 0.000 0.453 42 D N -0.281 120.172 120.400 0.088 0.000 2.224 42 D HA -0.077 4.565 4.640 0.002 0.000 0.205 42 D C 2.140 178.550 176.300 0.184 0.000 0.965 42 D CA 0.391 54.465 54.000 0.125 0.000 0.852 42 D CB 0.221 41.092 40.800 0.119 0.000 0.947 42 D HN 0.112 nan 8.370 nan 0.000 0.494 43 V N 1.518 121.533 119.914 0.168 0.000 2.358 43 V HA -0.217 3.904 4.120 0.002 0.000 0.246 43 V C 2.359 178.649 176.094 0.327 0.000 1.047 43 V CA 1.447 63.896 62.300 0.248 0.000 1.035 43 V CB -0.328 31.578 31.823 0.139 0.000 0.658 43 V HN 0.120 nan 8.190 nan 0.000 0.452 44 K N -0.043 120.476 120.400 0.197 0.000 2.147 44 K HA -0.201 4.120 4.320 0.002 0.000 0.205 44 K C 2.245 178.961 176.600 0.193 0.000 1.049 44 K CA 1.306 57.693 56.287 0.168 0.000 0.936 44 K CB -0.160 32.383 32.500 0.071 0.000 0.722 44 K HN 0.317 nan 8.250 nan 0.000 0.446 45 K N 0.716 121.210 120.400 0.157 0.000 2.057 45 K HA -0.086 4.235 4.320 0.002 0.000 0.206 45 K C 1.990 178.662 176.600 0.120 0.000 1.050 45 K CA 1.361 57.712 56.287 0.107 0.000 0.935 45 K CB -0.324 32.223 32.500 0.078 0.000 0.715 45 K HN 0.136 nan 8.250 nan 0.000 0.439 46 A N 0.381 123.362 122.820 0.267 0.000 1.902 46 A HA -0.183 4.138 4.320 0.002 0.000 0.217 46 A C 2.115 179.822 177.584 0.205 0.000 1.181 46 A CA 1.451 53.734 52.037 0.409 0.000 0.623 46 A CB -0.845 18.559 19.000 0.674 0.000 0.818 46 A HN 0.365 nan 8.150 nan 0.000 0.443 47 F N 1.147 121.068 119.950 -0.049 0.000 2.091 47 F HA -0.167 4.361 4.527 0.002 0.000 0.299 47 F C 2.513 178.158 175.800 -0.258 0.000 1.103 47 F CA 1.543 59.279 58.000 -0.441 0.000 1.228 47 F CB -0.509 38.291 39.000 -0.333 0.000 0.984 47 F HN 0.247 nan 8.300 nan 0.000 0.477 48 A N 0.513 123.303 122.820 -0.049 0.000 1.940 48 A HA -0.166 4.155 4.320 0.002 0.000 0.219 48 A C 2.273 179.717 177.584 -0.233 0.000 1.176 48 A CA 2.003 53.952 52.037 -0.148 0.000 0.631 48 A CB -1.250 17.739 19.000 -0.018 0.000 0.814 48 A HN 0.549 nan 8.150 nan 0.000 0.446 49 I N -0.478 119.962 120.570 -0.217 0.000 2.252 49 I HA -0.235 3.936 4.170 0.002 0.000 0.245 49 I C 2.174 178.145 176.117 -0.243 0.000 1.102 49 I CA 1.307 62.448 61.300 -0.265 0.000 1.385 49 I CB -0.256 37.485 38.000 -0.431 0.000 1.064 49 I HN 0.288 nan 8.210 nan 0.000 0.414 50 I N 0.187 120.613 120.570 -0.241 0.000 2.394 50 I HA -0.206 3.965 4.170 0.002 0.000 0.251 50 I C 0.936 176.877 176.117 -0.294 0.000 1.136 50 I CA 0.762 61.941 61.300 -0.201 0.000 1.425 50 I CB -0.339 37.610 38.000 -0.085 0.000 1.079 50 I HN 0.161 nan 8.210 nan 0.000 0.425 51 D N 1.468 121.576 120.400 -0.487 0.000 2.545 51 D HA -0.026 4.615 4.640 0.002 0.000 0.227 51 D C 1.510 177.662 176.300 -0.246 0.000 1.150 51 D CA -0.099 53.636 54.000 -0.440 0.000 1.046 51 D CB 0.497 40.876 40.800 -0.702 0.000 1.098 51 D HN 0.309 nan 8.370 nan 0.000 0.502 52 Q N 2.395 122.092 119.800 -0.172 0.000 2.062 52 Q HA -0.277 4.064 4.340 0.002 0.000 0.209 52 Q C 0.958 176.901 176.000 -0.095 0.000 0.996 52 Q CA 2.345 58.076 55.803 -0.121 0.000 0.859 52 Q CB -0.301 28.387 28.738 -0.084 0.000 0.920 52 Q HN 0.415 nan 8.270 nan 0.000 0.415 53 D N -0.906 119.447 120.400 -0.079 0.000 2.328 53 D HA -0.009 4.633 4.640 0.002 0.000 0.221 53 D C -0.281 175.992 176.300 -0.045 0.000 1.072 53 D CA 0.109 54.078 54.000 -0.051 0.000 0.850 53 D CB 0.081 40.862 40.800 -0.032 0.000 0.922 53 D HN 0.230 nan 8.370 nan 0.000 0.516 54 K N 0.116 120.474 120.400 -0.069 0.000 3.096 54 K HA -0.164 4.157 4.320 0.002 0.000 0.266 54 K C 0.959 177.557 176.600 -0.003 0.000 1.043 54 K CA 0.918 57.175 56.287 -0.050 0.000 0.758 54 K CB -2.775 29.702 32.500 -0.039 0.000 1.260 54 K HN 0.497 nan 8.250 nan 0.000 0.481 55 S N -1.599 114.117 115.700 0.026 0.000 2.527 55 S HA 0.199 4.670 4.470 0.002 0.000 0.222 55 S C 1.466 176.175 174.600 0.180 0.000 0.985 55 S CA 0.877 59.145 58.200 0.113 0.000 0.921 55 S CB 0.538 63.831 63.200 0.155 0.000 0.772 55 S HN 0.990 nan 8.310 nan 0.000 0.529 56 G N -0.001 108.849 108.800 0.083 0.000 2.176 56 G HA2 -0.176 3.785 3.960 0.002 0.000 0.232 56 G HA3 -0.176 3.785 3.960 0.002 0.000 0.232 56 G C -0.144 174.616 174.900 -0.233 0.000 0.986 56 G CA 0.018 45.096 45.100 -0.036 0.000 0.643 56 G HN 0.516 nan 8.290 nan 0.000 0.522 57 F N -0.516 119.513 119.950 0.132 0.000 2.613 57 F HA 0.655 5.185 4.527 0.004 0.000 0.310 57 F C 0.270 176.042 175.800 -0.046 0.000 1.085 57 F CA -1.183 56.909 58.000 0.153 0.000 0.945 57 F CB 1.540 40.591 39.000 0.085 0.000 1.298 57 F HN -0.077 nan 8.300 nan 0.000 0.455 58 I N 2.435 123.093 120.570 0.148 0.000 2.291 58 I HA 0.235 4.406 4.170 0.002 0.000 0.292 58 I C -0.319 175.821 176.117 0.038 0.000 1.064 58 I CA -0.282 60.993 61.300 -0.042 0.000 1.269 58 I CB 0.703 38.633 38.000 -0.116 0.000 1.418 58 I HN 0.567 nan 8.210 nan 0.000 0.485 59 E N 3.742 123.950 120.200 0.013 0.000 2.351 59 E HA 0.077 4.428 4.350 0.002 0.000 0.255 59 E C 0.948 177.531 176.600 -0.028 0.000 1.188 59 E CA -0.357 56.042 56.400 -0.001 0.000 0.940 59 E CB 0.734 30.428 29.700 -0.010 0.000 1.094 59 E HN 0.532 nan 8.360 nan 0.000 0.474 60 E N 0.516 120.698 120.200 -0.029 0.000 2.085 60 E HA -0.282 4.069 4.350 0.002 0.000 0.194 60 E C 1.135 177.718 176.600 -0.029 0.000 0.994 60 E CA 1.629 58.008 56.400 -0.034 0.000 0.801 60 E CB 0.087 29.772 29.700 -0.025 0.000 0.743 60 E HN 0.549 nan 8.360 nan 0.000 0.453 61 D N -0.003 120.383 120.400 -0.023 0.000 2.178 61 D HA -0.143 4.499 4.640 0.002 0.000 0.202 61 D C 1.515 177.805 176.300 -0.017 0.000 0.974 61 D CA 1.048 55.038 54.000 -0.018 0.000 0.841 61 D CB 0.077 40.868 40.800 -0.016 0.000 0.953 61 D HN 0.307 nan 8.370 nan 0.000 0.478 62 E N -0.333 119.851 120.200 -0.026 0.000 2.106 62 E HA -0.092 4.260 4.350 0.002 0.000 0.192 62 E C 2.183 178.785 176.600 0.004 0.000 0.984 62 E CA 0.235 56.620 56.400 -0.025 0.000 0.806 62 E CB 0.033 29.700 29.700 -0.056 0.000 0.750 62 E HN 0.321 nan 8.360 nan 0.000 0.458 63 L N 1.081 122.288 121.223 -0.027 0.000 2.093 63 L HA -0.164 4.178 4.340 0.002 0.000 0.208 63 L C 2.529 179.410 176.870 0.019 0.000 1.085 63 L CA 1.049 55.856 54.840 -0.054 0.000 0.755 63 L CB -0.206 41.743 42.059 -0.184 0.000 0.904 63 L HN 0.081 nan 8.230 nan 0.000 0.435 64 K N 0.222 120.624 120.400 0.002 0.000 2.152 64 K HA -0.153 4.168 4.320 0.002 0.000 0.206 64 K C 1.490 178.104 176.600 0.024 0.000 1.048 64 K CA 1.051 57.342 56.287 0.006 0.000 0.933 64 K CB 0.017 32.516 32.500 -0.003 0.000 0.721 64 K HN 0.226 nan 8.250 nan 0.000 0.447 65 L N 0.747 121.996 121.223 0.044 0.000 2.653 65 L HA 0.042 4.384 4.340 0.002 0.000 0.231 65 L C 1.570 178.497 176.870 0.096 0.000 1.153 65 L CA 0.183 55.050 54.840 0.046 0.000 0.933 65 L CB -1.532 40.538 42.059 0.018 0.000 1.175 65 L HN 0.035 nan 8.230 nan 0.000 0.473 66 F N 1.453 121.398 119.950 -0.007 0.000 2.063 66 F HA -0.324 4.205 4.527 0.003 0.000 0.298 66 F C 2.109 178.024 175.800 0.191 0.000 1.105 66 F CA 1.949 60.000 58.000 0.085 0.000 1.215 66 F CB 0.049 39.095 39.000 0.076 0.000 0.972 66 F HN 0.087 nan 8.300 nan 0.000 0.483 67 L N -0.150 121.058 121.223 -0.025 0.000 2.191 67 L HA -0.241 4.101 4.340 0.002 0.000 0.212 67 L C 2.373 179.321 176.870 0.130 0.000 1.103 67 L CA 1.326 56.147 54.840 -0.032 0.000 0.769 67 L CB -0.869 41.172 42.059 -0.031 0.000 0.908 67 L HN 0.318 nan 8.230 nan 0.000 0.438 68 Q N 0.034 119.873 119.800 0.066 0.000 2.364 68 Q HA -0.170 4.172 4.340 0.002 0.000 0.207 68 Q C 1.594 177.618 176.000 0.041 0.000 0.970 68 Q CA 1.278 57.116 55.803 0.058 0.000 0.888 68 Q CB -0.227 28.527 28.738 0.026 0.000 0.951 68 Q HN 0.625 nan 8.270 nan 0.000 0.469 69 N N -0.580 118.121 118.700 0.001 0.000 2.459 69 N HA -0.063 4.679 4.740 0.002 0.000 0.181 69 N C 0.753 176.202 175.510 -0.101 0.000 1.046 69 N CA 0.785 53.767 53.050 -0.114 0.000 0.904 69 N CB 0.113 38.471 38.487 -0.216 0.000 0.964 69 N HN 0.172 nan 8.380 nan 0.000 0.444 70 F N 0.175 120.221 119.950 0.160 0.000 2.374 70 F HA 0.280 4.808 4.527 0.002 0.000 0.291 70 F C 0.847 176.739 175.800 0.154 0.000 1.084 70 F CA 0.299 58.425 58.000 0.210 0.000 1.413 70 F CB 0.449 39.522 39.000 0.121 0.000 1.099 70 F HN -0.240 nan 8.300 nan 0.000 0.534 71 K N -0.101 120.462 120.400 0.271 0.000 2.652 71 K HA 0.490 4.812 4.320 0.002 0.000 0.249 71 K C 0.354 177.021 176.600 0.111 0.000 0.986 71 K CA -0.224 56.162 56.287 0.165 0.000 0.867 71 K CB 1.663 34.260 32.500 0.161 0.000 1.201 71 K HN -0.028 nan 8.250 nan 0.000 0.450 72 A N 2.780 125.642 122.820 0.070 0.000 1.997 72 A HA -0.210 4.112 4.320 0.002 0.000 0.221 72 A C 1.063 178.671 177.584 0.040 0.000 1.172 72 A CA 2.285 54.348 52.037 0.042 0.000 0.645 72 A CB -0.406 18.608 19.000 0.024 0.000 0.813 72 A HN 0.855 nan 8.150 nan 0.000 0.454 73 D N -0.669 119.759 120.400 0.047 0.000 2.342 73 D HA 0.444 5.085 4.640 0.002 0.000 0.221 73 D C 0.544 176.872 176.300 0.047 0.000 1.101 73 D CA 0.346 54.370 54.000 0.040 0.000 0.837 73 D CB -0.669 40.153 40.800 0.035 0.000 0.938 73 D HN 0.417 nan 8.370 nan 0.000 0.508 74 A N 1.166 124.022 122.820 0.061 0.000 2.406 74 A HA 0.385 4.707 4.320 0.002 0.000 0.243 74 A C 0.861 178.470 177.584 0.043 0.000 1.082 74 A CA -0.648 51.428 52.037 0.065 0.000 0.786 74 A CB 0.260 19.316 19.000 0.093 0.000 1.029 74 A HN 0.405 nan 8.150 nan 0.000 0.495 75 R N 0.842 121.364 120.500 0.036 0.000 2.707 75 R HA 0.562 4.904 4.340 0.002 0.000 0.270 75 R C 0.149 176.453 176.300 0.006 0.000 1.083 75 R CA 0.053 56.166 56.100 0.021 0.000 1.182 75 R CB 0.431 30.744 30.300 0.021 0.000 1.084 75 R HN 0.719 nan 8.270 nan 0.000 0.528 76 A N 2.797 125.618 122.820 0.002 0.000 2.371 76 A HA 0.326 4.647 4.320 0.002 0.000 0.257 76 A C 0.263 177.831 177.584 -0.027 0.000 1.089 76 A CA -0.816 51.216 52.037 -0.007 0.000 0.794 76 A CB 0.332 19.331 19.000 -0.002 0.000 1.029 76 A HN 0.647 nan 8.150 nan 0.000 0.488 77 L N 1.322 122.515 121.223 -0.051 0.000 2.436 77 L HA 0.264 4.605 4.340 0.002 0.000 0.265 77 L C 1.462 178.316 176.870 -0.026 0.000 1.168 77 L CA -0.372 54.420 54.840 -0.079 0.000 0.815 77 L CB 0.775 42.752 42.059 -0.138 0.000 1.109 77 L HN 0.976 nan 8.230 nan 0.000 0.462 78 T N -2.927 111.622 114.554 -0.007 0.000 2.788 78 T HA -0.007 4.344 4.350 0.002 0.000 0.287 78 T C 0.952 175.660 174.700 0.015 0.000 1.007 78 T CA -0.282 61.824 62.100 0.009 0.000 1.005 78 T CB 0.928 69.808 68.868 0.020 0.000 1.012 78 T HN 0.764 nan 8.240 nan 0.000 0.530 79 D N 0.697 121.107 120.400 0.017 0.000 2.117 79 D HA -0.080 4.561 4.640 0.002 0.000 0.197 79 D C 2.216 178.536 176.300 0.032 0.000 0.987 79 D CA 1.887 55.899 54.000 0.020 0.000 0.829 79 D CB -1.190 39.619 40.800 0.015 0.000 0.961 79 D HN 0.722 nan 8.370 nan 0.000 0.460 80 G N 0.412 109.233 108.800 0.035 0.000 2.446 80 G HA2 -0.299 3.662 3.960 0.002 0.000 0.217 80 G HA3 -0.299 3.662 3.960 0.002 0.000 0.217 80 G C 1.684 176.627 174.900 0.070 0.000 1.168 80 G CA 0.961 46.089 45.100 0.046 0.000 0.771 80 G HN 0.436 nan 8.290 nan 0.000 0.551 81 E N -0.272 119.972 120.200 0.073 0.000 2.077 81 E HA -0.084 4.267 4.350 0.002 0.000 0.193 81 E C 2.812 179.501 176.600 0.149 0.000 0.989 81 E CA 1.416 57.884 56.400 0.113 0.000 0.800 81 E CB -0.168 29.579 29.700 0.078 0.000 0.746 81 E HN 0.354 nan 8.360 nan 0.000 0.452 82 T N 1.345 115.953 114.554 0.090 0.000 2.708 82 T HA -0.184 4.167 4.350 0.002 0.000 0.266 82 T C 1.813 176.574 174.700 0.102 0.000 1.037 82 T CA 1.339 63.493 62.100 0.091 0.000 1.146 82 T CB -0.127 68.758 68.868 0.029 0.000 0.865 82 T HN 0.131 nan 8.240 nan 0.000 0.435 83 K N 0.731 121.179 120.400 0.079 0.000 2.057 83 K HA -0.146 4.176 4.320 0.002 0.000 0.207 83 K C 2.224 178.886 176.600 0.103 0.000 1.049 83 K CA 1.613 57.942 56.287 0.070 0.000 0.931 83 K CB -0.474 32.056 32.500 0.050 0.000 0.714 83 K HN 0.232 nan 8.250 nan 0.000 0.440 84 T N 1.379 116.013 114.554 0.134 0.000 2.746 84 T HA -0.138 4.213 4.350 0.002 0.000 0.267 84 T C 1.427 176.270 174.700 0.239 0.000 1.039 84 T CA 1.218 63.413 62.100 0.158 0.000 1.142 84 T CB -0.327 68.628 68.868 0.145 0.000 0.866 84 T HN 0.223 nan 8.240 nan 0.000 0.444 85 F N 1.750 121.743 119.950 0.071 0.000 2.113 85 F HA 0.037 4.565 4.527 0.001 0.000 0.297 85 F C 2.039 177.821 175.800 -0.029 0.000 1.103 85 F CA 0.378 58.388 58.000 0.017 0.000 1.248 85 F CB -1.143 37.867 39.000 0.017 0.000 0.999 85 F HN 0.062 nan 8.300 nan 0.000 0.475 86 L N 1.227 122.516 121.223 0.109 0.000 1.989 86 L HA -0.218 4.123 4.340 0.002 0.000 0.211 86 L C 2.371 179.271 176.870 0.049 0.000 1.071 86 L CA 1.988 56.829 54.840 0.002 0.000 0.749 86 L CB -0.990 41.066 42.059 -0.005 0.000 0.890 86 L HN -0.094 nan 8.230 nan 0.000 0.431 87 K N -0.005 120.441 120.400 0.077 0.000 2.113 87 K HA -0.126 4.196 4.320 0.002 0.000 0.208 87 K C 2.092 178.740 176.600 0.081 0.000 1.047 87 K CA 1.502 57.832 56.287 0.072 0.000 0.928 87 K CB -0.887 31.657 32.500 0.074 0.000 0.716 87 K HN 0.526 nan 8.250 nan 0.000 0.446 88 A N 0.662 123.547 122.820 0.108 0.000 1.930 88 A HA -0.045 4.276 4.320 0.002 0.000 0.217 88 A C 2.400 180.026 177.584 0.070 0.000 1.175 88 A CA 1.990 54.091 52.037 0.106 0.000 0.627 88 A CB -0.686 18.398 19.000 0.140 0.000 0.815 88 A HN 0.403 nan 8.150 nan 0.000 0.443 89 G N -1.180 107.655 108.800 0.059 0.000 2.662 89 G HA2 0.078 4.039 3.960 0.002 0.000 0.212 89 G HA3 0.078 4.039 3.960 0.002 0.000 0.212 89 G C 0.311 175.251 174.900 0.067 0.000 1.141 89 G CA 0.727 45.862 45.100 0.059 0.000 0.797 89 G HN 0.439 nan 8.290 nan 0.000 0.531 90 D N 0.716 121.152 120.400 0.059 0.000 2.551 90 D HA 0.319 4.960 4.640 0.002 0.000 0.223 90 D C 1.626 177.959 176.300 0.055 0.000 1.144 90 D CA -0.098 53.939 54.000 0.063 0.000 1.025 90 D CB 0.300 41.130 40.800 0.050 0.000 1.085 90 D HN -0.023 nan 8.370 nan 0.000 0.506 91 S N 1.939 117.674 115.700 0.057 0.000 2.370 91 S HA -0.201 4.271 4.470 0.002 0.000 0.226 91 S C 1.295 175.921 174.600 0.043 0.000 1.033 91 S CA 1.526 59.755 58.200 0.048 0.000 1.011 91 S CB -0.091 63.136 63.200 0.045 0.000 0.852 91 S HN 0.739 nan 8.310 nan 0.000 0.457 92 D N -0.285 120.145 120.400 0.050 0.000 2.339 92 D HA 0.212 4.853 4.640 0.002 0.000 0.217 92 D C 1.150 177.469 176.300 0.033 0.000 1.050 92 D CA 0.697 54.722 54.000 0.042 0.000 0.856 92 D CB -0.691 40.141 40.800 0.053 0.000 0.922 92 D HN 0.349 nan 8.370 nan 0.000 0.518 93 G N 2.001 110.821 108.800 0.032 0.000 2.179 93 G HA2 -0.342 3.619 3.960 0.002 0.000 0.257 93 G HA3 -0.342 3.619 3.960 0.002 0.000 0.257 93 G C 0.609 175.514 174.900 0.009 0.000 1.010 93 G CA 0.660 45.773 45.100 0.021 0.000 0.736 93 G HN 0.570 nan 8.290 nan 0.000 0.513 94 D N -0.375 120.029 120.400 0.007 0.000 2.349 94 D HA 0.317 4.958 4.640 0.002 0.000 0.224 94 D C 1.807 178.082 176.300 -0.041 0.000 1.029 94 D CA 0.701 54.685 54.000 -0.026 0.000 0.879 94 D CB -0.648 40.124 40.800 -0.048 0.000 0.906 94 D HN 1.576 nan 8.370 nan 0.000 0.528 95 G N 0.306 109.097 108.800 -0.015 0.000 2.157 95 G HA2 -0.270 3.692 3.960 0.002 0.000 0.248 95 G HA3 -0.270 3.692 3.960 0.002 0.000 0.248 95 G C 0.045 174.936 174.900 -0.016 0.000 0.979 95 G CA 0.413 45.502 45.100 -0.018 0.000 0.650 95 G HN 0.691 nan 8.290 nan 0.000 0.529 96 K N -0.875 119.531 120.400 0.009 0.000 2.495 96 K HA 0.818 5.139 4.320 0.002 0.000 0.268 96 K C -0.860 175.849 176.600 0.181 0.000 1.008 96 K CA -1.320 55.007 56.287 0.068 0.000 0.882 96 K CB 1.892 34.412 32.500 0.033 0.000 1.443 96 K HN 0.081 nan 8.250 nan 0.000 0.447 97 I N 1.500 122.220 120.570 0.251 0.000 2.362 97 I HA 0.328 4.499 4.170 0.002 0.000 0.289 97 I C 0.295 176.666 176.117 0.424 0.000 0.994 97 I CA -0.609 60.867 61.300 0.294 0.000 1.158 97 I CB 1.784 39.924 38.000 0.233 0.000 1.315 97 I HN 0.828 nan 8.210 nan 0.000 0.451 98 G N 3.876 112.850 108.800 0.291 0.000 2.547 98 G HA2 0.406 4.367 3.960 0.002 0.000 0.291 98 G HA3 0.406 4.367 3.960 0.002 0.000 0.291 98 G C 1.104 175.828 174.900 -0.294 0.000 1.211 98 G CA -0.537 44.534 45.100 -0.047 0.000 0.950 98 G HN 0.484 nan 8.290 nan 0.000 0.504 99 V N -0.515 118.872 119.914 -0.878 0.000 2.332 99 V HA -0.170 3.951 4.120 0.002 0.000 0.248 99 V C 2.094 177.966 176.094 -0.370 0.000 1.055 99 V CA 2.235 63.864 62.300 -1.117 0.000 1.038 99 V CB -0.612 30.702 31.823 -0.849 0.000 0.651 99 V HN 0.568 nan 8.190 nan 0.000 0.450 100 D N 0.274 120.536 120.400 -0.230 0.000 2.117 100 D HA -0.134 4.508 4.640 0.002 0.000 0.198 100 D C 2.261 178.541 176.300 -0.033 0.000 0.982 100 D CA 1.578 55.518 54.000 -0.100 0.000 0.828 100 D CB -0.090 40.666 40.800 -0.072 0.000 0.967 100 D HN 0.625 nan 8.370 nan 0.000 0.464 101 E N -0.007 120.194 120.200 0.003 0.000 2.110 101 E HA -0.146 4.206 4.350 0.002 0.000 0.193 101 E C 1.893 178.554 176.600 0.102 0.000 0.988 101 E CA 0.421 56.858 56.400 0.063 0.000 0.804 101 E CB -0.184 29.578 29.700 0.104 0.000 0.745 101 E HN 0.232 nan 8.360 nan 0.000 0.458 102 F N 1.467 121.413 119.950 -0.007 0.000 2.134 102 F HA -0.224 4.303 4.527 0.001 0.000 0.299 102 F C 2.311 178.113 175.800 0.003 0.000 1.097 102 F CA 1.610 59.651 58.000 0.068 0.000 1.264 102 F CB -0.220 38.910 39.000 0.217 0.000 1.001 102 F HN -0.091 nan 8.300 nan 0.000 0.479 103 T N 0.459 114.998 114.554 -0.025 0.000 2.720 103 T HA -0.210 4.141 4.350 0.002 0.000 0.268 103 T C 2.161 176.770 174.700 -0.151 0.000 1.037 103 T CA 1.395 63.428 62.100 -0.111 0.000 1.144 103 T CB -0.796 68.046 68.868 -0.043 0.000 0.864 103 T HN 0.385 nan 8.240 nan 0.000 0.444 104 A N 1.014 123.779 122.820 -0.091 0.000 1.930 104 A HA 0.025 4.346 4.320 0.002 0.000 0.217 104 A C 2.217 179.761 177.584 -0.067 0.000 1.175 104 A CA 1.059 53.060 52.037 -0.059 0.000 0.627 104 A CB -0.741 18.247 19.000 -0.019 0.000 0.815 104 A HN 0.381 nan 8.150 nan 0.000 0.443 105 L N -0.265 120.899 121.223 -0.099 0.000 2.083 105 L HA -0.095 4.246 4.340 0.002 0.000 0.209 105 L C 2.403 179.201 176.870 -0.120 0.000 1.083 105 L CA 1.653 56.464 54.840 -0.049 0.000 0.752 105 L CB -0.351 41.698 42.059 -0.018 0.000 0.899 105 L HN 0.178 nan 8.230 nan 0.000 0.433 106 V N -0.626 119.009 119.914 -0.465 0.000 2.346 106 V HA -0.180 3.941 4.120 0.002 0.000 0.244 106 V C 2.419 178.362 176.094 -0.251 0.000 1.037 106 V CA 1.451 63.359 62.300 -0.652 0.000 1.029 106 V CB -0.606 30.709 31.823 -0.848 0.000 0.663 106 V HN 0.366 nan 8.190 nan 0.000 0.454 107 K N 0.187 120.484 120.400 -0.172 0.000 2.365 107 K HA 0.303 4.625 4.320 0.002 0.000 0.199 107 K C 0.837 177.416 176.600 -0.034 0.000 1.045 107 K CA 0.875 57.113 56.287 -0.082 0.000 0.962 107 K CB -0.248 32.210 32.500 -0.070 0.000 0.759 107 K HN 0.520 nan 8.250 nan 0.000 0.469 108 A N 0.000 122.810 122.820 -0.017 0.000 2.254 108 A HA 0.000 4.321 4.320 0.002 0.000 0.244 108 A CA 0.000 52.050 52.037 0.022 0.000 0.836 108 A CB 0.000 19.015 19.000 0.025 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486