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 1pp2_1_R DATA FIRST_RESID 1 DATA SEQUENCE SLVQFETLIM KIAGXRSGLL WYSAYGcYcG WGGHGLPQDA TDRccFVHDc DATA SEQUENCE cYGKATXXDX cXXXXXNPKT VSYTYSEENG EIIcGGXDDP cGTQIcEcDK DATA SEQUENCE AAAIcFRDNI PSYDNKYWLF PPXKDcREEP EPc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.663 174.600 0.105 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 1 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 2 L N 1.220 122.538 121.223 0.158 0.000 2.021 2 L HA -0.108 4.233 4.340 0.001 0.000 0.215 2 L C 2.421 179.425 176.870 0.222 0.000 1.074 2 L CA 2.193 57.189 54.840 0.260 0.000 0.760 2 L CB -0.569 41.617 42.059 0.213 0.000 0.889 2 L HN 0.749 nan 8.230 nan 0.000 0.433 3 V N -0.558 119.436 119.914 0.134 0.000 2.490 3 V HA -0.299 3.821 4.120 0.001 0.000 0.250 3 V C 2.355 178.523 176.094 0.123 0.000 1.061 3 V CA 1.716 64.078 62.300 0.105 0.000 1.064 3 V CB -0.299 31.565 31.823 0.068 0.000 0.670 3 V HN 0.564 nan 8.190 nan 0.000 0.461 4 Q N -1.688 118.187 119.800 0.126 0.000 2.163 4 Q HA -0.090 4.250 4.340 0.001 0.000 0.198 4 Q C 2.186 178.348 176.000 0.271 0.000 0.954 4 Q CA 1.110 57.014 55.803 0.168 0.000 0.851 4 Q CB -0.190 28.550 28.738 0.003 0.000 0.928 4 Q HN 0.599 nan 8.270 nan 0.000 0.459 5 F N 2.740 122.787 119.950 0.162 0.000 2.043 5 F HA -0.221 4.306 4.527 0.001 0.000 0.297 5 F C 1.828 177.684 175.800 0.093 0.000 1.121 5 F CA 1.731 59.832 58.000 0.168 0.000 1.199 5 F CB -0.440 38.687 39.000 0.211 0.000 0.968 5 F HN 0.046 nan 8.300 nan 0.000 0.478 6 E N -0.593 119.647 120.200 0.067 0.000 2.070 6 E HA -0.226 4.124 4.350 0.001 0.000 0.197 6 E C 2.087 178.680 176.600 -0.012 0.000 1.004 6 E CA 2.167 58.535 56.400 -0.053 0.000 0.805 6 E CB -0.457 29.253 29.700 0.016 0.000 0.744 6 E HN 0.414 nan 8.360 nan 0.000 0.451 7 T N 1.647 116.224 114.554 0.037 0.000 2.708 7 T HA -0.160 4.191 4.350 0.001 0.000 0.266 7 T C 1.868 176.534 174.700 -0.057 0.000 1.037 7 T CA 0.794 62.902 62.100 0.013 0.000 1.146 7 T CB -0.286 68.618 68.868 0.060 0.000 0.865 7 T HN -0.028 nan 8.240 nan 0.000 0.435 8 L N 0.795 121.970 121.223 -0.080 0.000 1.997 8 L HA -0.111 4.229 4.340 0.001 0.000 0.216 8 L C 2.336 179.174 176.870 -0.054 0.000 1.074 8 L CA 1.561 56.341 54.840 -0.100 0.000 0.763 8 L CB -0.945 41.117 42.059 0.004 0.000 0.890 8 L HN 0.331 nan 8.230 nan 0.000 0.434 9 I N -2.165 118.376 120.570 -0.047 0.000 2.099 9 I HA -0.366 3.804 4.170 0.001 0.000 0.239 9 I C 2.479 178.579 176.117 -0.030 0.000 1.066 9 I CA 1.204 62.478 61.300 -0.045 0.000 1.324 9 I CB -0.433 37.502 38.000 -0.109 0.000 1.037 9 I HN 0.295 nan 8.210 nan 0.000 0.401 10 M N 0.936 120.522 119.600 -0.025 0.000 2.106 10 M HA -0.247 4.233 4.480 0.001 0.000 0.259 10 M C 2.290 178.575 176.300 -0.026 0.000 1.068 10 M CA 1.876 57.167 55.300 -0.016 0.000 1.100 10 M CB -0.906 31.694 32.600 0.001 0.000 1.351 10 M HN 0.140 nan 8.290 nan 0.000 0.404 11 K N -0.614 119.768 120.400 -0.030 0.000 2.057 11 K HA -0.097 4.223 4.320 0.001 0.000 0.206 11 K C 1.856 178.434 176.600 -0.036 0.000 1.050 11 K CA 1.341 57.610 56.287 -0.030 0.000 0.935 11 K CB 0.016 32.490 32.500 -0.042 0.000 0.715 11 K HN 0.359 nan 8.250 nan 0.000 0.439 12 I N -0.187 120.356 120.570 -0.045 0.000 2.556 12 I HA -0.009 4.161 4.170 0.001 0.000 0.251 12 I C 2.237 178.329 176.117 -0.042 0.000 1.105 12 I CA 0.672 61.947 61.300 -0.042 0.000 1.436 12 I CB 0.089 38.060 38.000 -0.048 0.000 1.139 12 I HN 0.164 nan 8.210 nan 0.000 0.438 13 A N 0.372 123.169 122.820 -0.039 0.000 1.984 13 A HA 0.460 4.781 4.320 0.001 0.000 0.214 13 A C 1.324 178.857 177.584 -0.085 0.000 1.173 13 A CA 0.943 52.952 52.037 -0.047 0.000 0.673 13 A CB -0.526 18.464 19.000 -0.017 0.000 0.830 13 A HN 0.494 nan 8.150 nan 0.000 0.453 17 S N 0.334 116.145 115.700 0.185 0.000 2.465 17 S HA 0.173 4.643 4.470 0.001 0.000 0.280 17 S C 1.270 175.997 174.600 0.213 0.000 1.232 17 S CA 0.420 58.728 58.200 0.180 0.000 1.066 17 S CB 0.554 63.852 63.200 0.163 0.000 0.929 17 S HN 0.679 nan 8.310 nan 0.000 0.494 18 G N 4.609 113.495 108.800 0.143 0.000 2.404 18 G HA2 -0.163 3.797 3.960 0.001 0.000 0.215 18 G HA3 -0.163 3.797 3.960 0.001 0.000 0.215 18 G C 1.308 176.317 174.900 0.181 0.000 1.174 18 G CA 0.951 46.153 45.100 0.169 0.000 0.780 18 G HN 0.704 nan 8.290 nan 0.000 0.537 19 L N -0.457 120.845 121.223 0.132 0.000 2.042 19 L HA 0.052 4.393 4.340 0.001 0.000 0.210 19 L C 2.191 179.178 176.870 0.195 0.000 1.076 19 L CA 1.656 56.591 54.840 0.159 0.000 0.749 19 L CB -0.211 41.916 42.059 0.113 0.000 0.893 19 L HN 0.138 nan 8.230 nan 0.000 0.432 20 L N -2.274 118.989 121.223 0.066 0.000 2.585 20 L HA 0.123 4.464 4.340 0.001 0.000 0.226 20 L C 0.848 177.344 176.870 -0.623 0.000 1.113 20 L CA 0.821 55.552 54.840 -0.182 0.000 0.876 20 L CB -0.048 41.899 42.059 -0.186 0.000 1.072 20 L HN 0.373 nan 8.230 nan 0.000 0.468 21 W N -3.431 117.556 121.300 -0.522 0.000 2.942 21 W HA 0.170 4.830 4.660 0.001 0.000 0.260 21 W C 1.038 176.981 176.519 -0.960 0.000 1.101 21 W CA 0.002 56.728 57.345 -1.031 0.000 1.436 21 W CB 0.256 28.979 29.460 -1.228 0.000 0.883 21 W HN -0.060 nan 8.180 nan 0.000 0.646 22 Y N -0.426 119.999 120.300 0.209 0.000 2.563 22 Y HA 0.125 4.675 4.550 0.001 0.000 0.250 22 Y C 2.125 178.226 175.900 0.334 0.000 1.126 22 Y CA 0.390 58.608 58.100 0.196 0.000 1.231 22 Y CB -0.152 38.035 38.460 -0.455 0.000 1.288 22 Y HN -0.141 nan 8.280 nan 0.000 0.537 23 S N 0.009 116.014 115.700 0.508 0.000 2.489 23 S HA 0.194 4.665 4.470 0.001 0.000 0.228 23 S C 1.343 176.047 174.600 0.174 0.000 0.995 23 S CA 0.535 58.926 58.200 0.319 0.000 0.934 23 S CB 0.133 63.491 63.200 0.263 0.000 0.771 23 S HN 0.226 nan 8.310 nan 0.000 0.522 24 A N -0.021 122.783 122.820 -0.026 0.000 2.674 24 A HA 0.539 4.859 4.320 0.001 0.000 0.286 24 A C -0.641 176.763 177.584 -0.301 0.000 0.980 24 A CA -0.569 51.250 52.037 -0.362 0.000 1.028 24 A CB -0.136 18.318 19.000 -0.911 0.000 1.199 24 A HN 0.502 nan 8.150 nan 0.000 0.499 25 Y N 0.588 120.919 120.300 0.052 0.000 2.330 25 Y HA 0.486 5.037 4.550 0.001 0.000 0.336 25 Y C 0.964 176.977 175.900 0.189 0.000 1.036 25 Y CA 0.672 58.890 58.100 0.196 0.000 1.125 25 Y CB 1.061 39.763 38.460 0.402 0.000 1.194 25 Y HN 0.970 nan 8.280 nan 0.000 0.469 26 G N 2.740 111.489 108.800 -0.086 0.000 2.641 26 G HA2 -0.301 3.660 3.960 0.001 0.000 0.254 26 G HA3 -0.301 3.660 3.960 0.001 0.000 0.254 26 G C 0.703 175.728 174.900 0.209 0.000 1.315 26 G CA -0.257 44.831 45.100 -0.020 0.000 0.907 26 G HN 0.900 nan 8.290 nan 0.000 0.572 27 c N -1.567 117.173 118.600 0.234 0.000 2.485 27 c HA 0.231 4.802 4.570 0.001 0.000 0.277 27 c C 2.004 176.028 174.090 -0.111 0.000 1.376 27 c CA 1.494 57.891 56.329 0.114 0.000 1.759 27 c CB -1.099 41.460 42.510 0.083 0.000 1.970 27 c HN 0.485 nan 8.230 nan 0.000 0.509 28 Y N -1.514 118.944 120.300 0.263 0.000 2.507 28 Y HA 0.160 4.710 4.550 0.001 0.000 0.254 28 Y C 2.080 178.171 175.900 0.319 0.000 1.171 28 Y CA -0.068 58.209 58.100 0.296 0.000 1.238 28 Y CB -0.177 38.476 38.460 0.321 0.000 1.148 28 Y HN 0.289 nan 8.280 nan 0.000 0.525 29 c N -0.678 118.175 118.600 0.421 0.000 2.563 29 c HA 0.304 4.875 4.570 0.001 0.000 0.268 29 c C 2.102 176.410 174.090 0.363 0.000 1.365 29 c CA 0.757 57.352 56.329 0.443 0.000 1.754 29 c CB -1.059 41.755 42.510 0.507 0.000 1.932 29 c HN 0.690 nan 8.230 nan 0.000 0.536 30 G N -1.421 107.556 108.800 0.296 0.000 3.434 30 G HA2 0.097 4.058 3.960 0.001 0.000 0.192 30 G HA3 0.097 4.058 3.960 0.001 0.000 0.192 30 G C 1.005 176.097 174.900 0.319 0.000 1.704 30 G CA 0.072 45.334 45.100 0.271 0.000 0.936 30 G HN 0.353 nan 8.290 nan 0.000 0.623 31 W N 1.850 123.208 121.300 0.096 0.000 2.325 31 W HA 0.022 4.683 4.660 0.000 0.000 0.299 31 W C 1.341 177.921 176.519 0.101 0.000 1.215 31 W CA 2.642 60.045 57.345 0.095 0.000 1.244 31 W CB -0.710 28.790 29.460 0.067 0.000 1.140 31 W HN 0.895 nan 8.180 nan 0.000 0.523 32 G N -0.559 108.435 108.800 0.323 0.000 2.697 32 G HA2 0.003 3.963 3.960 0.001 0.000 0.240 32 G HA3 0.003 3.963 3.960 0.001 0.000 0.240 32 G C 0.775 175.765 174.900 0.150 0.000 1.346 32 G CA 1.309 46.482 45.100 0.122 0.000 0.887 32 G HN 1.333 nan 8.290 nan 0.000 0.569 33 G N -2.377 106.459 108.800 0.059 0.000 2.179 33 G HA2 -0.155 3.805 3.960 0.001 0.000 0.260 33 G HA3 -0.155 3.805 3.960 0.001 0.000 0.260 33 G C 0.320 174.965 174.900 -0.425 0.000 0.977 33 G CA 1.739 46.788 45.100 -0.085 0.000 0.641 33 G HN 1.849 nan 8.290 nan 0.000 0.533 34 H N -0.499 118.565 119.070 -0.010 0.000 2.806 34 H HA 0.549 5.106 4.556 0.001 0.000 0.367 34 H C 0.724 176.010 175.328 -0.070 0.000 1.136 34 H CA 0.144 56.188 56.048 -0.008 0.000 1.178 34 H CB 1.473 31.221 29.762 -0.023 0.000 1.718 34 H HN 1.446 nan 8.280 nan 0.000 0.540 35 G N 0.923 109.843 108.800 0.201 0.000 2.632 35 G HA2 -0.204 3.757 3.960 0.001 0.000 0.224 35 G HA3 -0.204 3.757 3.960 0.001 0.000 0.224 35 G C -1.560 173.518 174.900 0.296 0.000 1.341 35 G CA -0.746 44.467 45.100 0.189 0.000 0.880 35 G HN 0.390 nan 8.290 nan 0.000 0.566 36 L N 1.993 123.358 121.223 0.238 0.000 2.322 36 L HA 0.601 4.941 4.340 0.001 0.000 0.281 36 L C -1.912 175.055 176.870 0.161 0.000 1.014 36 L CA -1.720 53.209 54.840 0.148 0.000 0.815 36 L CB 1.616 43.711 42.059 0.059 0.000 1.247 36 L HN 0.375 nan 8.230 nan 0.000 0.421 37 P HA 0.066 nan 4.420 nan 0.000 0.264 37 P C -0.115 177.131 177.300 -0.091 0.000 1.193 37 P CA -0.131 62.957 63.100 -0.021 0.000 0.763 37 P CB 0.575 32.141 31.700 -0.223 0.000 0.810 38 Q N 1.684 121.371 119.800 -0.188 0.000 2.250 38 Q HA 0.026 4.366 4.340 0.001 0.000 0.200 38 Q C 0.464 176.220 176.000 -0.406 0.000 0.941 38 Q CA 1.348 56.868 55.803 -0.471 0.000 0.872 38 Q CB 0.027 28.099 28.738 -1.110 0.000 0.965 38 Q HN 0.663 nan 8.270 nan 0.000 0.480 39 D N -2.608 117.657 120.400 -0.225 0.000 3.103 39 D HA 0.322 4.962 4.640 0.001 0.000 0.337 39 D C 0.515 176.840 176.300 0.041 0.000 1.356 39 D CA 0.041 54.008 54.000 -0.055 0.000 0.951 39 D CB -0.267 40.557 40.800 0.041 0.000 1.438 39 D HN -0.139 nan 8.370 nan 0.000 0.562 40 A N 0.011 122.885 122.820 0.091 0.000 1.841 40 A HA -0.103 4.217 4.320 0.001 0.000 0.216 40 A C 2.029 179.710 177.584 0.162 0.000 1.199 40 A CA 3.129 55.230 52.037 0.107 0.000 0.621 40 A CB -1.671 17.392 19.000 0.104 0.000 0.835 40 A HN 0.622 nan 8.150 nan 0.000 0.445 41 T N -0.050 114.641 114.554 0.228 0.000 2.635 41 T HA -0.197 4.153 4.350 0.001 0.000 0.267 41 T C 1.754 176.677 174.700 0.371 0.000 1.040 41 T CA 1.730 64.013 62.100 0.304 0.000 1.156 41 T CB -0.544 68.430 68.868 0.176 0.000 0.863 41 T HN 0.535 nan 8.240 nan 0.000 0.430 42 D N 0.704 121.339 120.400 0.391 0.000 2.133 42 D HA -0.122 4.518 4.640 0.001 0.000 0.195 42 D C 2.293 178.771 176.300 0.296 0.000 0.997 42 D CA 1.107 55.343 54.000 0.392 0.000 0.840 42 D CB -0.244 40.706 40.800 0.250 0.000 0.947 42 D HN 0.317 nan 8.370 nan 0.000 0.452 43 R N -0.408 120.198 120.500 0.177 0.000 2.120 43 R HA -0.085 4.256 4.340 0.001 0.000 0.234 43 R C 2.412 178.808 176.300 0.159 0.000 1.123 43 R CA 1.509 57.677 56.100 0.114 0.000 0.975 43 R CB -0.467 29.843 30.300 0.016 0.000 0.866 43 R HN 0.222 nan 8.270 nan 0.000 0.446 44 c N -0.405 118.290 118.600 0.158 0.000 2.413 44 c HA -0.130 4.441 4.570 0.001 0.000 0.277 44 c C 2.682 176.824 174.090 0.086 0.000 1.265 44 c CA 0.551 56.915 56.329 0.058 0.000 1.752 44 c CB -1.058 41.412 42.510 -0.067 0.000 1.998 44 c HN 0.678 nan 8.230 nan 0.000 0.489 45 c N -0.350 118.404 118.600 0.257 0.000 2.468 45 c HA 0.019 4.590 4.570 0.001 0.000 0.277 45 c C 2.318 176.567 174.090 0.264 0.000 1.400 45 c CA 0.106 56.637 56.329 0.337 0.000 1.770 45 c CB -1.810 40.997 42.510 0.495 0.000 1.905 45 c HN 0.683 nan 8.230 nan 0.000 0.519 46 F N 2.081 122.023 119.950 -0.013 0.000 2.074 46 F HA -0.112 4.416 4.527 0.001 0.000 0.293 46 F C 2.443 178.159 175.800 -0.140 0.000 1.116 46 F CA 2.045 59.876 58.000 -0.281 0.000 1.212 46 F CB -0.402 38.295 39.000 -0.504 0.000 0.998 46 F HN 0.065 nan 8.300 nan 0.000 0.471 47 V N 0.267 120.136 119.914 -0.075 0.000 2.427 47 V HA -0.252 3.868 4.120 0.001 0.000 0.248 47 V C 2.454 178.419 176.094 -0.217 0.000 1.051 47 V CA 2.427 64.617 62.300 -0.184 0.000 1.048 47 V CB -1.132 30.669 31.823 -0.038 0.000 0.666 47 V HN 0.652 nan 8.190 nan 0.000 0.456 48 H N -0.155 118.764 119.070 -0.251 0.000 2.321 48 H HA -0.244 4.313 4.556 0.001 0.000 0.295 48 H C 2.213 177.271 175.328 -0.450 0.000 1.102 48 H CA 2.475 58.299 56.048 -0.373 0.000 1.266 48 H CB -0.240 29.327 29.762 -0.325 0.000 1.363 48 H HN 0.545 nan 8.280 nan 0.000 0.492 49 D N -0.257 119.912 120.400 -0.385 0.000 2.183 49 D HA -0.097 4.544 4.640 0.001 0.000 0.203 49 D C 2.282 178.411 176.300 -0.284 0.000 0.969 49 D CA 0.822 54.637 54.000 -0.309 0.000 0.842 49 D CB -0.028 40.731 40.800 -0.069 0.000 0.957 49 D HN 0.406 nan 8.370 nan 0.000 0.484 50 c N -0.031 118.348 118.600 -0.369 0.000 2.467 50 c HA -0.042 4.529 4.570 0.001 0.000 0.279 50 c C 2.931 176.893 174.090 -0.212 0.000 1.347 50 c CA -0.315 55.819 56.329 -0.325 0.000 1.748 50 c CB -0.955 41.279 42.510 -0.459 0.000 1.977 50 c HN 0.516 nan 8.230 nan 0.000 0.501 51 c N 0.111 118.571 118.600 -0.234 0.000 2.455 51 c HA -0.126 4.444 4.570 0.001 0.000 0.281 51 c C 2.608 176.669 174.090 -0.049 0.000 1.237 51 c CA 1.121 57.348 56.329 -0.170 0.000 1.726 51 c CB -1.463 40.910 42.510 -0.229 0.000 2.068 51 c HN 0.640 nan 8.230 nan 0.000 0.466 52 Y N 1.355 121.474 120.300 -0.303 0.000 2.315 52 Y HA -0.016 4.534 4.550 0.001 0.000 0.288 52 Y C 2.663 178.462 175.900 -0.168 0.000 1.154 52 Y CA 1.385 59.340 58.100 -0.242 0.000 1.229 52 Y CB -1.468 36.815 38.460 -0.295 0.000 0.980 52 Y HN 0.507 nan 8.280 nan 0.000 0.540 53 G N -0.528 108.272 108.800 -0.002 0.000 2.484 53 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 53 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 53 G C 1.687 176.558 174.900 -0.048 0.000 1.130 53 G CA 0.298 45.373 45.100 -0.041 0.000 0.784 53 G HN 0.191 nan 8.290 nan 0.000 0.543 54 K N 0.874 121.244 120.400 -0.050 0.000 2.418 54 K HA 0.211 4.531 4.320 0.001 0.000 0.195 54 K C 1.115 177.687 176.600 -0.046 0.000 1.035 54 K CA 0.300 56.558 56.287 -0.048 0.000 1.003 54 K CB -0.010 32.462 32.500 -0.048 0.000 0.793 54 K HN 0.210 nan 8.250 nan 0.000 0.494 55 A N 2.939 125.727 122.820 -0.053 0.000 2.527 55 A HA 0.244 4.565 4.320 0.001 0.000 0.313 55 A C 0.530 178.074 177.584 -0.066 0.000 1.410 55 A CA -0.412 51.586 52.037 -0.065 0.000 1.060 55 A CB -0.475 18.467 19.000 -0.098 0.000 1.137 55 A HN 0.314 nan 8.150 nan 0.000 0.542 68 P HA -0.112 nan 4.420 nan 0.000 0.216 68 P C 0.910 178.015 177.300 -0.326 0.000 1.150 68 P CA 1.420 64.204 63.100 -0.528 0.000 0.843 68 P CB 0.443 31.464 31.700 -1.132 0.000 0.787 69 K N -1.122 119.177 120.400 -0.168 0.000 2.243 69 K HA -0.024 4.296 4.320 0.001 0.000 0.201 69 K C 1.606 178.202 176.600 -0.008 0.000 1.051 69 K CA 1.585 57.861 56.287 -0.018 0.000 0.970 69 K CB -0.087 32.417 32.500 0.007 0.000 0.755 69 K HN 0.209 nan 8.250 nan 0.000 0.465 70 T N -3.288 111.240 114.554 -0.043 0.000 2.959 70 T HA 0.178 4.528 4.350 0.001 0.000 0.254 70 T C 0.477 175.147 174.700 -0.050 0.000 1.003 70 T CA -0.399 61.681 62.100 -0.034 0.000 0.950 70 T CB 0.147 69.000 68.868 -0.026 0.000 1.090 70 T HN -0.080 nan 8.240 nan 0.000 0.503 71 V N 2.706 122.587 119.914 -0.055 0.000 2.694 71 V HA 0.371 4.491 4.120 0.001 0.000 0.306 71 V C 0.065 176.111 176.094 -0.081 0.000 1.054 71 V CA 0.106 62.382 62.300 -0.040 0.000 1.161 71 V CB 1.076 32.890 31.823 -0.015 0.000 0.916 71 V HN 0.540 nan 8.190 nan 0.000 0.490 72 S N 5.970 121.616 115.700 -0.090 0.000 2.429 72 S HA 0.679 5.149 4.470 0.001 0.000 0.302 72 S C -0.847 173.711 174.600 -0.071 0.000 1.115 72 S CA -0.572 57.529 58.200 -0.165 0.000 1.095 72 S CB 0.337 63.487 63.200 -0.083 0.000 0.987 72 S HN 0.735 nan 8.310 nan 0.000 0.474 73 Y N 1.100 121.433 120.300 0.056 0.000 2.805 73 Y HA 0.865 5.416 4.550 0.001 0.000 0.321 73 Y C 0.226 176.145 175.900 0.032 0.000 1.203 73 Y CA -1.292 56.837 58.100 0.049 0.000 1.165 73 Y CB 0.111 38.614 38.460 0.072 0.000 1.371 73 Y HN 0.445 nan 8.280 nan 0.000 0.564 74 T N -0.784 113.976 114.554 0.343 0.000 2.924 74 T HA 0.760 5.110 4.350 0.001 0.000 0.291 74 T C -1.496 173.311 174.700 0.179 0.000 1.045 74 T CA -0.567 61.594 62.100 0.101 0.000 1.015 74 T CB 1.378 70.238 68.868 -0.012 0.000 1.103 74 T HN 0.977 nan 8.240 nan 0.000 0.496 75 Y N -0.803 119.591 120.300 0.157 0.000 2.588 75 Y HA 0.814 5.364 4.550 0.001 0.000 0.343 75 Y C -0.905 175.036 175.900 0.068 0.000 1.065 75 Y CA -1.198 56.965 58.100 0.104 0.000 1.038 75 Y CB 1.406 39.952 38.460 0.142 0.000 1.297 75 Y HN 0.763 nan 8.280 nan 0.000 0.467 76 S N 0.648 116.492 115.700 0.241 0.000 2.549 76 S HA 0.403 4.874 4.470 0.001 0.000 0.280 76 S C -1.501 173.190 174.600 0.151 0.000 1.109 76 S CA -0.899 57.386 58.200 0.141 0.000 0.905 76 S CB 1.984 65.224 63.200 0.067 0.000 1.081 76 S HN 0.671 nan 8.310 nan 0.000 0.477 77 E N 1.778 122.049 120.200 0.119 0.000 2.130 77 E HA 0.304 4.655 4.350 0.001 0.000 0.284 77 E C -0.821 175.811 176.600 0.053 0.000 1.018 77 E CA -0.124 56.327 56.400 0.086 0.000 0.817 77 E CB 0.491 30.239 29.700 0.081 0.000 1.078 77 E HN 0.448 nan 8.360 nan 0.000 0.396 78 E N 4.262 124.486 120.200 0.040 0.000 3.651 78 E HA 0.195 4.546 4.350 0.001 0.000 0.220 78 E C -0.957 175.654 176.600 0.018 0.000 1.222 78 E CA -0.404 56.012 56.400 0.026 0.000 1.114 78 E CB -0.422 29.291 29.700 0.022 0.000 1.278 78 E HN 0.753 nan 8.360 nan 0.000 0.412 79 N N 0.332 119.042 118.700 0.016 0.000 2.791 79 N HA -0.232 4.509 4.740 0.001 0.000 0.250 79 N C 0.660 176.174 175.510 0.007 0.000 1.082 79 N CA 0.495 53.551 53.050 0.010 0.000 0.680 79 N CB -0.668 37.823 38.487 0.008 0.000 0.918 79 N HN 0.685 nan 8.380 nan 0.000 0.555 80 G N -0.685 108.120 108.800 0.008 0.000 2.232 80 G HA2 -0.300 3.660 3.960 0.001 0.000 0.226 80 G HA3 -0.300 3.660 3.960 0.001 0.000 0.226 80 G C -0.095 174.805 174.900 0.001 0.000 0.996 80 G CA 0.382 45.483 45.100 0.002 0.000 0.626 80 G HN 0.532 nan 8.290 nan 0.000 0.509 81 E N 0.239 120.442 120.200 0.006 0.000 2.202 81 E HA 0.648 4.999 4.350 0.001 0.000 0.272 81 E C -0.404 176.208 176.600 0.019 0.000 0.951 81 E CA -0.967 55.436 56.400 0.006 0.000 0.813 81 E CB 0.868 30.571 29.700 0.005 0.000 1.151 81 E HN 0.042 nan 8.360 nan 0.000 0.398 82 I N 4.763 125.345 120.570 0.019 0.000 2.330 82 I HA 0.255 4.425 4.170 0.001 0.000 0.289 82 I C -0.597 175.543 176.117 0.038 0.000 1.001 82 I CA -0.635 60.690 61.300 0.042 0.000 1.193 82 I CB 0.894 38.898 38.000 0.005 0.000 1.345 82 I HN 0.490 nan 8.210 nan 0.000 0.461 83 I N 5.864 126.473 120.570 0.065 0.000 2.354 83 I HA 0.270 4.441 4.170 0.001 0.000 0.292 83 I C 0.360 176.520 176.117 0.072 0.000 0.989 83 I CA -0.443 60.884 61.300 0.046 0.000 1.188 83 I CB 1.353 39.374 38.000 0.035 0.000 1.342 83 I HN 0.425 nan 8.210 nan 0.000 0.457 84 c N 4.932 123.548 118.600 0.027 0.000 2.605 84 c HA 0.788 5.359 4.570 0.001 0.000 0.404 84 c C 0.993 175.088 174.090 0.009 0.000 1.284 84 c CA 0.211 56.538 56.329 -0.003 0.000 2.199 84 c CB 0.495 42.953 42.510 -0.088 0.000 2.647 84 c HN 1.042 nan 8.230 nan 0.000 0.604 85 G N 0.340 109.152 108.800 0.020 0.000 2.663 85 G HA2 0.814 4.775 3.960 0.001 0.000 0.299 85 G HA3 0.814 4.775 3.960 0.001 0.000 0.299 85 G C -0.841 174.095 174.900 0.060 0.000 1.372 85 G CA 0.180 45.298 45.100 0.030 0.000 0.781 85 G HN 1.307 nan 8.290 nan 0.000 0.491 89 D N -1.071 119.342 120.400 0.023 0.000 2.639 89 D HA 0.223 4.863 4.640 0.001 0.000 0.271 89 D C -2.280 174.026 176.300 0.011 0.000 1.254 89 D CA -1.060 52.947 54.000 0.012 0.000 0.810 89 D CB 1.317 42.122 40.800 0.007 0.000 1.351 89 D HN -0.285 nan 8.370 nan 0.000 0.427 90 P HA -0.117 nan 4.420 nan 0.000 0.215 90 P C 1.576 178.871 177.300 -0.008 0.000 1.157 90 P CA 1.216 64.312 63.100 -0.006 0.000 0.874 90 P CB -0.040 31.654 31.700 -0.010 0.000 0.790 91 c N -0.384 118.212 118.600 -0.008 0.000 2.435 91 c HA 0.065 4.636 4.570 0.001 0.000 0.279 91 c C 2.960 177.053 174.090 0.004 0.000 1.321 91 c CA 1.354 57.674 56.329 -0.015 0.000 1.752 91 c CB -2.024 40.471 42.510 -0.024 0.000 1.959 91 c HN 0.288 nan 8.230 nan 0.000 0.500 92 G N -0.186 108.635 108.800 0.035 0.000 2.408 92 G HA2 -0.127 3.834 3.960 0.001 0.000 0.217 92 G HA3 -0.127 3.834 3.960 0.001 0.000 0.217 92 G C 1.769 176.727 174.900 0.097 0.000 1.150 92 G CA 1.569 46.733 45.100 0.107 0.000 0.776 92 G HN 0.549 nan 8.290 nan 0.000 0.542 93 T N 0.301 114.867 114.554 0.020 0.000 2.770 93 T HA -0.107 4.243 4.350 0.001 0.000 0.263 93 T C 2.207 176.851 174.700 -0.093 0.000 1.039 93 T CA 1.398 63.471 62.100 -0.045 0.000 1.142 93 T CB -0.292 68.563 68.868 -0.023 0.000 0.868 93 T HN 0.397 nan 8.240 nan 0.000 0.435 94 Q N 0.305 120.072 119.800 -0.054 0.000 2.012 94 Q HA -0.202 4.138 4.340 0.001 0.000 0.211 94 Q C 2.150 178.111 176.000 -0.064 0.000 1.009 94 Q CA 1.842 57.613 55.803 -0.054 0.000 0.866 94 Q CB -0.267 28.448 28.738 -0.039 0.000 0.945 94 Q HN 0.305 nan 8.270 nan 0.000 0.414 95 I N 0.788 121.332 120.570 -0.043 0.000 2.163 95 I HA -0.314 3.857 4.170 0.001 0.000 0.243 95 I C 2.763 178.814 176.117 -0.110 0.000 1.085 95 I CA 1.007 62.310 61.300 0.006 0.000 1.347 95 I CB -1.875 36.147 38.000 0.037 0.000 1.044 95 I HN 0.570 nan 8.210 nan 0.000 0.408 96 c N 1.396 119.696 118.600 -0.500 0.000 2.385 96 c HA -0.213 4.358 4.570 0.001 0.000 0.275 96 c C 2.794 176.661 174.090 -0.371 0.000 1.207 96 c CA 1.233 56.977 56.329 -0.975 0.000 1.760 96 c CB -0.933 40.942 42.510 -1.059 0.000 2.051 96 c HN 0.495 nan 8.230 nan 0.000 0.467 97 E N -0.233 119.834 120.200 -0.222 0.000 2.110 97 E HA -0.180 4.170 4.350 0.001 0.000 0.193 97 E C 2.336 178.872 176.600 -0.106 0.000 0.988 97 E CA 1.621 57.941 56.400 -0.135 0.000 0.804 97 E CB -0.761 28.878 29.700 -0.101 0.000 0.745 97 E HN 0.793 nan 8.360 nan 0.000 0.458 98 c N 1.446 119.993 118.600 -0.088 0.000 2.413 98 c HA -0.151 4.419 4.570 0.001 0.000 0.277 98 c C 2.277 176.315 174.090 -0.085 0.000 1.228 98 c CA 0.969 57.238 56.329 -0.100 0.000 1.731 98 c CB -0.817 41.645 42.510 -0.080 0.000 2.042 98 c HN 0.410 nan 8.230 nan 0.000 0.468 99 D N 0.209 120.556 120.400 -0.088 0.000 2.183 99 D HA -0.102 4.538 4.640 0.001 0.000 0.203 99 D C 2.161 178.447 176.300 -0.024 0.000 0.969 99 D CA 0.891 54.793 54.000 -0.163 0.000 0.842 99 D CB -0.478 40.311 40.800 -0.017 0.000 0.957 99 D HN 0.557 nan 8.370 nan 0.000 0.484 100 K N 0.776 121.139 120.400 -0.061 0.000 2.025 100 K HA -0.039 4.282 4.320 0.001 0.000 0.207 100 K C 1.990 178.536 176.600 -0.091 0.000 1.049 100 K CA 1.123 57.369 56.287 -0.068 0.000 0.933 100 K CB 0.000 32.449 32.500 -0.086 0.000 0.714 100 K HN 0.018 nan 8.250 nan 0.000 0.438 101 A N 1.256 124.013 122.820 -0.105 0.000 1.877 101 A HA -0.080 4.241 4.320 0.001 0.000 0.216 101 A C 2.356 179.828 177.584 -0.187 0.000 1.186 101 A CA 1.852 53.817 52.037 -0.120 0.000 0.620 101 A CB -0.811 18.128 19.000 -0.102 0.000 0.822 101 A HN 0.493 nan 8.150 nan 0.000 0.443 102 A N -0.130 122.542 122.820 -0.246 0.000 1.877 102 A HA 0.133 4.454 4.320 0.001 0.000 0.216 102 A C 2.502 179.618 177.584 -0.780 0.000 1.186 102 A CA 2.222 53.949 52.037 -0.516 0.000 0.620 102 A CB -1.017 17.623 19.000 -0.601 0.000 0.822 102 A HN 1.077 nan 8.150 nan 0.000 0.443 103 A N -0.309 122.286 122.820 -0.376 0.000 1.930 103 A HA -0.001 4.319 4.320 0.001 0.000 0.217 103 A C 2.111 179.594 177.584 -0.169 0.000 1.175 103 A CA 1.382 53.287 52.037 -0.220 0.000 0.627 103 A CB -0.536 18.434 19.000 -0.050 0.000 0.815 103 A HN 0.505 nan 8.150 nan 0.000 0.443 104 I N -1.009 119.466 120.570 -0.159 0.000 2.202 104 I HA -0.270 3.900 4.170 0.001 0.000 0.242 104 I C 2.690 178.744 176.117 -0.106 0.000 1.091 104 I CA 1.209 62.447 61.300 -0.103 0.000 1.368 104 I CB -0.520 37.432 38.000 -0.081 0.000 1.058 104 I HN 0.533 nan 8.210 nan 0.000 0.410 105 c N 1.118 119.617 118.600 -0.170 0.000 2.413 105 c HA -0.210 4.360 4.570 0.001 0.000 0.277 105 c C 2.824 176.890 174.090 -0.040 0.000 1.265 105 c CA 0.666 56.923 56.329 -0.119 0.000 1.752 105 c CB -1.102 41.313 42.510 -0.159 0.000 1.998 105 c HN 0.397 nan 8.230 nan 0.000 0.489 106 F N 1.229 121.086 119.950 -0.155 0.000 2.075 106 F HA -0.024 4.504 4.527 0.001 0.000 0.297 106 F C 2.572 178.293 175.800 -0.130 0.000 1.113 106 F CA 1.748 59.600 58.000 -0.247 0.000 1.218 106 F CB -1.494 37.115 39.000 -0.652 0.000 0.984 106 F HN 0.245 nan 8.300 nan 0.000 0.472 107 R N 0.464 121.007 120.500 0.071 0.000 2.162 107 R HA -0.237 4.103 4.340 0.001 0.000 0.245 107 R C 1.068 177.377 176.300 0.015 0.000 1.129 107 R CA 2.390 58.497 56.100 0.012 0.000 0.940 107 R CB -0.542 29.745 30.300 -0.021 0.000 0.875 107 R HN 0.192 nan 8.270 nan 0.000 0.437 108 D N -0.551 119.861 120.400 0.020 0.000 2.319 108 D HA 0.030 4.671 4.640 0.001 0.000 0.230 108 D C 0.054 176.382 176.300 0.046 0.000 1.094 108 D CA 0.417 54.430 54.000 0.020 0.000 0.856 108 D CB 0.193 40.997 40.800 0.007 0.000 0.915 108 D HN 0.309 nan 8.370 nan 0.000 0.517 109 N N -0.099 118.649 118.700 0.080 0.000 2.232 109 N HA 0.155 4.895 4.740 0.001 0.000 0.240 109 N C 1.449 177.045 175.510 0.143 0.000 1.307 109 N CA -0.095 53.023 53.050 0.112 0.000 0.859 109 N CB 1.365 39.935 38.487 0.138 0.000 1.260 109 N HN 0.125 nan 8.380 nan 0.000 0.501 110 I N 1.737 122.363 120.570 0.093 0.000 2.226 110 I HA -0.143 4.027 4.170 0.001 0.000 0.245 110 I C -0.612 175.549 176.117 0.073 0.000 1.100 110 I CA 1.467 62.799 61.300 0.052 0.000 1.374 110 I CB -1.153 36.804 38.000 -0.070 0.000 1.057 110 I HN -0.010 nan 8.210 nan 0.000 0.413 111 P HA -0.144 nan 4.420 nan 0.000 0.216 111 P C 1.352 178.714 177.300 0.103 0.000 1.150 111 P CA 1.490 64.626 63.100 0.060 0.000 0.837 111 P CB -0.100 31.625 31.700 0.042 0.000 0.786 112 S N -3.124 112.654 115.700 0.130 0.000 2.671 112 S HA 0.019 4.489 4.470 0.001 0.000 0.220 112 S C 0.304 175.037 174.600 0.222 0.000 0.951 112 S CA -0.587 57.703 58.200 0.151 0.000 0.932 112 S CB -1.308 61.972 63.200 0.133 0.000 0.777 112 S HN 0.062 nan 8.310 nan 0.000 0.508 113 Y N 3.138 123.508 120.300 0.116 0.000 2.465 113 Y HA 0.374 4.925 4.550 0.001 0.000 0.331 113 Y C -0.314 175.717 175.900 0.218 0.000 1.102 113 Y CA -0.615 57.591 58.100 0.175 0.000 1.358 113 Y CB 0.302 38.799 38.460 0.062 0.000 1.213 113 Y HN 0.139 nan 8.280 nan 0.000 0.525 114 D N 5.144 125.566 120.400 0.036 0.000 2.481 114 D HA 0.176 4.817 4.640 0.001 0.000 0.246 114 D C 0.239 176.473 176.300 -0.110 0.000 1.109 114 D CA -0.381 53.620 54.000 0.002 0.000 0.845 114 D CB 0.725 41.517 40.800 -0.013 0.000 1.160 114 D HN 0.633 nan 8.370 nan 0.000 0.534 115 N N 2.733 121.445 118.700 0.020 0.000 2.519 115 N HA -0.144 4.597 4.740 0.001 0.000 0.186 115 N C 1.402 176.905 175.510 -0.012 0.000 1.062 115 N CA 0.432 53.532 53.050 0.083 0.000 0.910 115 N CB 0.149 38.712 38.487 0.127 0.000 0.958 115 N HN 0.573 nan 8.380 nan 0.000 0.445 116 K N -0.347 119.920 120.400 -0.221 0.000 2.365 116 K HA -0.093 4.228 4.320 0.001 0.000 0.199 116 K C 0.303 176.607 176.600 -0.493 0.000 1.045 116 K CA 0.913 56.989 56.287 -0.352 0.000 0.962 116 K CB 0.018 32.226 32.500 -0.486 0.000 0.759 116 K HN 0.082 nan 8.250 nan 0.000 0.469 117 Y N -0.375 119.676 120.300 -0.414 0.000 2.524 117 Y HA 0.164 4.714 4.550 0.001 0.000 0.266 117 Y C -0.216 175.355 175.900 -0.548 0.000 1.180 117 Y CA -1.035 56.598 58.100 -0.779 0.000 1.244 117 Y CB -0.054 37.717 38.460 -1.148 0.000 1.125 117 Y HN 0.158 nan 8.280 nan 0.000 0.524 118 W N 2.384 123.530 121.300 -0.256 0.000 2.416 118 W HA 0.376 5.037 4.660 0.001 0.000 0.318 118 W C -0.475 176.058 176.519 0.022 0.000 1.150 118 W CA -0.681 56.636 57.345 -0.046 0.000 1.392 118 W CB 0.748 30.226 29.460 0.029 0.000 1.311 118 W HN 0.058 nan 8.180 nan 0.000 0.436 119 L N 6.919 127.831 121.223 -0.518 0.000 3.418 119 L HA -0.301 4.040 4.340 0.001 0.000 0.493 119 L C -0.559 176.262 176.870 -0.082 0.000 1.315 119 L CA 0.278 54.886 54.840 -0.388 0.000 0.885 119 L CB -2.295 39.473 42.059 -0.486 0.000 1.727 119 L HN 0.432 nan 8.230 nan 0.000 0.837 120 F N 3.122 122.959 119.950 -0.188 0.000 2.487 120 F HA 0.401 4.928 4.527 0.001 0.000 0.364 120 F C -1.061 174.678 175.800 -0.102 0.000 1.126 120 F CA -2.478 55.458 58.000 -0.106 0.000 1.135 120 F CB 0.079 39.045 39.000 -0.057 0.000 1.127 120 F HN 0.129 nan 8.300 nan 0.000 0.559 121 P HA 0.017 nan 4.420 nan 0.000 0.260 121 P C -2.311 174.743 177.300 -0.410 0.000 1.185 121 P CA -0.446 62.430 63.100 -0.373 0.000 0.763 121 P CB 0.034 31.511 31.700 -0.372 0.000 0.776 125 D N 0.548 120.788 120.400 -0.266 0.000 2.469 125 D HA 0.293 4.933 4.640 0.001 0.000 0.215 125 D C 0.046 176.292 176.300 -0.090 0.000 1.154 125 D CA 0.094 53.945 54.000 -0.249 0.000 0.832 125 D CB 0.488 40.924 40.800 -0.608 0.000 1.008 125 D HN 0.275 nan 8.370 nan 0.000 0.506 126 c N -0.007 118.547 118.600 -0.077 0.000 3.226 126 c HA 0.306 4.877 4.570 0.001 0.000 0.258 126 c C 1.985 176.081 174.090 0.010 0.000 1.688 126 c CA -0.649 55.681 56.329 0.003 0.000 1.774 126 c CB -0.467 42.045 42.510 0.004 0.000 3.167 126 c HN 0.094 nan 8.230 nan 0.000 0.509 127 R N 1.962 122.452 120.500 -0.018 0.000 2.148 127 R HA -0.056 4.284 4.340 0.001 0.000 0.227 127 R C 0.623 176.960 176.300 0.062 0.000 1.103 127 R CA 0.717 56.814 56.100 -0.006 0.000 0.983 127 R CB -0.222 30.061 30.300 -0.027 0.000 0.874 127 R HN 0.692 nan 8.270 nan 0.000 0.451 128 E N 1.376 121.617 120.200 0.067 0.000 2.604 128 E HA -0.102 4.248 4.350 0.001 0.000 0.267 128 E C -0.312 176.359 176.600 0.119 0.000 0.970 128 E CA 0.134 56.584 56.400 0.084 0.000 0.956 128 E CB 0.277 30.025 29.700 0.081 0.000 0.939 128 E HN 0.061 nan 8.360 nan 0.000 0.465 129 E N 3.372 123.636 120.200 0.106 0.000 2.354 129 E HA 0.121 4.472 4.350 0.001 0.000 0.269 129 E C -2.093 174.583 176.600 0.126 0.000 1.036 129 E CA -1.903 54.566 56.400 0.115 0.000 0.876 129 E CB 0.528 30.279 29.700 0.084 0.000 1.009 129 E HN 0.252 nan 8.360 nan 0.000 0.416 130 P HA 0.102 nan 4.420 nan 0.000 0.274 130 P C -0.753 176.637 177.300 0.150 0.000 1.237 130 P CA -0.206 63.019 63.100 0.208 0.000 0.793 130 P CB 0.739 32.614 31.700 0.293 0.000 0.977 131 E N 1.016 121.303 120.200 0.145 0.000 2.283 131 E HA 0.327 4.677 4.350 0.001 0.000 0.271 131 E C -2.039 174.682 176.600 0.203 0.000 1.031 131 E CA -2.076 54.384 56.400 0.100 0.000 0.868 131 E CB 0.445 30.133 29.700 -0.021 0.000 1.094 131 E HN 0.329 nan 8.360 nan 0.000 0.401 132 P HA 0.035 nan 4.420 nan 0.000 0.269 132 P C -0.329 177.098 177.300 0.211 0.000 1.209 132 P CA -0.342 62.840 63.100 0.136 0.000 0.776 132 P CB 0.427 32.170 31.700 0.072 0.000 0.876 133 c N 0.000 118.650 118.600 0.083 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.301 56.329 -0.046 0.000 1.963 133 c CB 0.000 42.401 42.510 -0.181 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568