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 1vcb_1_J DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALCI EPFSSPPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 D N 1.451 121.832 120.400 -0.031 0.000 2.304 2 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 2 D C -0.696 175.441 176.300 -0.272 0.000 1.089 2 D CA -0.029 53.847 54.000 -0.207 0.000 0.910 2 D CB 2.490 43.128 40.800 -0.270 0.000 1.199 2 D HN 0.227 nan 8.370 nan 0.000 0.426 3 V N 2.187 121.824 119.914 -0.462 0.000 2.823 3 V HA 0.409 4.529 4.120 -0.000 0.000 0.312 3 V C -1.133 174.602 176.094 -0.598 0.000 1.072 3 V CA -0.663 61.472 62.300 -0.275 0.000 0.937 3 V CB 1.729 33.502 31.823 -0.084 0.000 1.013 3 V HN 0.329 nan 8.190 nan 0.000 0.430 4 F N 5.469 125.442 119.950 0.039 0.000 2.449 4 F HA 0.674 5.201 4.527 -0.000 0.000 0.342 4 F C -0.010 175.799 175.800 0.014 0.000 1.127 4 F CA -0.483 57.539 58.000 0.037 0.000 0.975 4 F CB 1.295 40.337 39.000 0.070 0.000 1.146 4 F HN 0.125 nan 8.300 nan 0.000 0.444 5 L N 3.395 124.648 121.223 0.051 0.000 2.313 5 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 5 L C -0.517 176.298 176.870 -0.093 0.000 1.010 5 L CA -0.991 53.815 54.840 -0.057 0.000 0.814 5 L CB 2.221 44.150 42.059 -0.216 0.000 1.304 5 L HN 0.622 nan 8.230 nan 0.000 0.441 6 M N 2.646 122.130 119.600 -0.193 0.000 1.980 6 M HA 0.461 4.941 4.480 -0.000 0.000 0.282 6 M C -1.372 174.772 176.300 -0.260 0.000 0.878 6 M CA -0.262 54.799 55.300 -0.398 0.000 0.900 6 M CB 0.787 33.141 32.600 -0.410 0.000 1.577 6 M HN 0.421 nan 8.290 nan 0.000 0.396 7 I N 4.693 125.126 120.570 -0.228 0.000 2.436 7 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 7 I C 0.019 176.045 176.117 -0.153 0.000 1.083 7 I CA 0.115 61.315 61.300 -0.166 0.000 1.372 7 I CB 0.243 38.158 38.000 -0.142 0.000 1.408 7 I HN 0.598 nan 8.210 nan 0.000 0.516 8 R N 6.568 126.988 120.500 -0.134 0.000 2.599 8 R HA 0.729 5.069 4.340 -0.000 0.000 0.295 8 R C -0.570 175.656 176.300 -0.123 0.000 0.963 8 R CA -0.964 55.061 56.100 -0.125 0.000 0.883 8 R CB 2.643 32.858 30.300 -0.141 0.000 1.171 8 R HN 0.566 nan 8.270 nan 0.000 0.450 9 R N 1.652 122.089 120.500 -0.104 0.000 2.523 9 R HA 0.150 4.490 4.340 -0.000 0.000 0.278 9 R C -1.445 174.887 176.300 0.055 0.000 1.150 9 R CA -0.713 55.340 56.100 -0.079 0.000 0.987 9 R CB 0.742 30.886 30.300 -0.261 0.000 1.232 9 R HN 0.782 nan 8.270 nan 0.000 0.424 10 H N 4.103 123.109 119.070 -0.107 0.000 2.581 10 H HA -0.169 4.387 4.556 0.000 0.000 0.308 10 H C -0.080 175.232 175.328 -0.027 0.000 0.924 10 H CA 1.515 57.527 56.048 -0.060 0.000 1.005 10 H CB -0.583 29.158 29.762 -0.036 0.000 1.612 10 H HN 0.847 nan 8.280 nan 0.000 0.332 11 K N -1.427 119.009 120.400 0.060 0.000 3.184 11 K HA -0.265 4.055 4.320 -0.000 0.000 0.301 11 K C 0.072 176.738 176.600 0.109 0.000 1.170 11 K CA 1.684 58.025 56.287 0.090 0.000 0.897 11 K CB -0.971 31.582 32.500 0.089 0.000 1.218 11 K HN 0.574 nan 8.250 nan 0.000 0.441 12 T N 0.459 115.062 114.554 0.081 0.000 2.859 12 T HA 0.421 4.771 4.350 -0.000 0.000 0.281 12 T C -0.247 174.477 174.700 0.041 0.000 1.005 12 T CA -0.339 61.801 62.100 0.066 0.000 1.025 12 T CB 2.074 70.963 68.868 0.035 0.000 0.977 12 T HN 0.193 nan 8.240 nan 0.000 0.458 13 T N 2.691 117.281 114.554 0.059 0.000 3.395 13 T HA 0.533 4.883 4.350 -0.000 0.000 0.330 13 T C -1.244 173.451 174.700 -0.008 0.000 1.076 13 T CA -0.637 61.464 62.100 0.002 0.000 1.070 13 T CB 0.182 69.094 68.868 0.072 0.000 1.119 13 T HN 0.478 nan 8.240 nan 0.000 0.462 14 I N 4.811 125.330 120.570 -0.085 0.000 2.359 14 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 14 I C -0.675 175.360 176.117 -0.137 0.000 0.987 14 I CA -0.905 60.377 61.300 -0.029 0.000 1.225 14 I CB 1.198 39.185 38.000 -0.021 0.000 1.366 14 I HN 0.570 nan 8.210 nan 0.000 0.466 15 F N 4.445 124.415 119.950 0.033 0.000 2.385 15 F HA 0.499 5.026 4.527 0.000 0.000 0.360 15 F C 0.548 176.369 175.800 0.035 0.000 1.122 15 F CA -0.161 57.866 58.000 0.045 0.000 1.090 15 F CB 1.629 40.662 39.000 0.055 0.000 1.150 15 F HN 0.340 nan 8.300 nan 0.000 0.472 16 T N 2.605 117.247 114.554 0.147 0.000 2.762 16 T HA 0.391 4.741 4.350 -0.000 0.000 0.301 16 T C -1.769 172.942 174.700 0.020 0.000 1.299 16 T CA -0.755 61.391 62.100 0.077 0.000 1.005 16 T CB 1.475 70.343 68.868 -0.000 0.000 1.377 16 T HN 0.678 nan 8.240 nan 0.000 0.504 17 D N 0.445 120.803 120.400 -0.071 0.000 2.533 17 D HA 0.784 5.424 4.640 -0.000 0.000 0.247 17 D C -0.689 175.467 176.300 -0.241 0.000 1.056 17 D CA -0.812 53.017 54.000 -0.284 0.000 1.054 17 D CB 2.093 42.594 40.800 -0.499 0.000 1.400 17 D HN 0.958 nan 8.370 nan 0.000 0.533 18 A N -0.176 122.463 122.820 -0.301 0.000 2.544 18 A HA 0.433 4.753 4.320 -0.000 0.000 0.291 18 A C -1.420 176.053 177.584 -0.184 0.000 1.055 18 A CA -0.961 50.961 52.037 -0.193 0.000 0.651 18 A CB 1.204 20.107 19.000 -0.161 0.000 1.296 18 A HN 0.360 nan 8.150 nan 0.000 0.431 19 K N 0.751 121.084 120.400 -0.111 0.000 2.185 19 K HA 0.228 4.548 4.320 -0.000 0.000 0.271 19 K C 0.899 177.471 176.600 -0.047 0.000 1.013 19 K CA -0.223 56.019 56.287 -0.076 0.000 0.943 19 K CB 1.245 33.720 32.500 -0.041 0.000 0.998 19 K HN 0.883 nan 8.250 nan 0.000 0.468 20 E N 0.997 121.184 120.200 -0.020 0.000 2.204 20 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 20 E C 1.011 177.628 176.600 0.028 0.000 0.990 20 E CA 1.346 57.758 56.400 0.021 0.000 0.821 20 E CB 0.289 30.009 29.700 0.033 0.000 0.750 20 E HN 0.601 nan 8.360 nan 0.000 0.477 21 S N -0.393 115.315 115.700 0.014 0.000 2.558 21 S HA 0.026 4.496 4.470 -0.000 0.000 0.217 21 S C 0.996 175.606 174.600 0.017 0.000 0.975 21 S CA 0.019 58.230 58.200 0.018 0.000 0.912 21 S CB 0.274 63.482 63.200 0.013 0.000 0.776 21 S HN 0.114 nan 8.310 nan 0.000 0.526 22 S N 2.492 118.195 115.700 0.005 0.000 2.576 22 S HA 0.337 4.807 4.470 -0.000 0.000 0.272 22 S C 0.396 175.009 174.600 0.023 0.000 1.352 22 S CA 0.137 58.339 58.200 0.002 0.000 1.021 22 S CB 0.258 63.440 63.200 -0.030 0.000 0.887 22 S HN 0.688 nan 8.310 nan 0.000 0.542 23 T N 0.883 115.460 114.554 0.038 0.000 2.925 23 T HA 0.448 4.798 4.350 -0.000 0.000 0.285 23 T C 1.341 176.073 174.700 0.054 0.000 1.021 23 T CA -0.750 61.389 62.100 0.065 0.000 1.042 23 T CB 1.148 70.079 68.868 0.106 0.000 1.037 23 T HN 0.393 nan 8.240 nan 0.000 0.481 24 V N 1.380 121.335 119.914 0.068 0.000 2.324 24 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 24 V C 2.053 178.165 176.094 0.031 0.000 1.060 24 V CA 2.221 64.546 62.300 0.042 0.000 1.042 24 V CB -1.234 30.627 31.823 0.063 0.000 0.650 24 V HN 0.897 nan 8.190 nan 0.000 0.450 25 F N 1.360 121.303 119.950 -0.012 0.000 2.134 25 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 25 F C 2.371 178.163 175.800 -0.013 0.000 1.097 25 F CA 2.083 60.076 58.000 -0.011 0.000 1.264 25 F CB -0.273 38.722 39.000 -0.008 0.000 1.001 25 F HN 0.257 nan 8.300 nan 0.000 0.479 26 E N 0.237 120.385 120.200 -0.086 0.000 2.204 26 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 26 E C 2.366 178.847 176.600 -0.198 0.000 0.990 26 E CA 0.980 57.292 56.400 -0.146 0.000 0.821 26 E CB -0.308 29.387 29.700 -0.008 0.000 0.750 26 E HN 0.477 nan 8.360 nan 0.000 0.477 27 L N 0.894 122.015 121.223 -0.170 0.000 2.109 27 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 27 L C 2.139 178.899 176.870 -0.184 0.000 1.086 27 L CA 1.185 55.929 54.840 -0.160 0.000 0.760 27 L CB -0.034 41.937 42.059 -0.147 0.000 0.910 27 L HN 0.059 nan 8.230 nan 0.000 0.437 28 K N -0.864 119.385 120.400 -0.252 0.000 2.147 28 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 28 K C 2.168 178.608 176.600 -0.266 0.000 1.049 28 K CA 0.718 56.861 56.287 -0.240 0.000 0.936 28 K CB 0.023 32.343 32.500 -0.299 0.000 0.722 28 K HN 0.161 nan 8.250 nan 0.000 0.446 29 R N 1.015 121.287 120.500 -0.380 0.000 2.070 29 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 29 R C 2.230 178.444 176.300 -0.143 0.000 1.137 29 R CA 1.287 57.221 56.100 -0.277 0.000 0.945 29 R CB -0.744 29.396 30.300 -0.267 0.000 0.845 29 R HN 0.265 nan 8.270 nan 0.000 0.430 30 I N 0.676 121.170 120.570 -0.126 0.000 2.264 30 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 30 I C 2.291 178.376 176.117 -0.053 0.000 1.111 30 I CA 1.106 62.360 61.300 -0.077 0.000 1.382 30 I CB -0.308 37.646 38.000 -0.077 0.000 1.060 30 I HN -0.080 nan 8.210 nan 0.000 0.418 31 V N 0.691 120.570 119.914 -0.058 0.000 2.427 31 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 31 V C 2.484 178.590 176.094 0.020 0.000 1.051 31 V CA 2.010 64.305 62.300 -0.009 0.000 1.048 31 V CB -0.641 31.185 31.823 0.004 0.000 0.666 31 V HN 0.500 nan 8.190 nan 0.000 0.456 32 E N 0.633 120.824 120.200 -0.015 0.000 2.058 32 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 32 E C 2.303 178.896 176.600 -0.012 0.000 0.997 32 E CA 1.568 57.958 56.400 -0.016 0.000 0.801 32 E CB -0.526 29.145 29.700 -0.048 0.000 0.746 32 E HN 0.550 nan 8.360 nan 0.000 0.450 33 G N 1.076 109.864 108.800 -0.019 0.000 2.442 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 33 G C 1.555 176.456 174.900 0.002 0.000 1.141 33 G CA 1.150 46.243 45.100 -0.011 0.000 0.763 33 G HN 0.269 nan 8.290 nan 0.000 0.554 34 I N -0.070 120.507 120.570 0.012 0.000 2.188 34 I HA 0.039 4.209 4.170 -0.000 0.000 0.237 34 I C 2.138 178.280 176.117 0.042 0.000 1.073 34 I CA 0.710 62.026 61.300 0.027 0.000 1.359 34 I CB -0.188 37.831 38.000 0.031 0.000 1.083 34 I HN 0.012 nan 8.210 nan 0.000 0.412 35 L N 1.105 122.371 121.223 0.072 0.000 2.627 35 L HA 0.081 4.421 4.340 -0.000 0.000 0.232 35 L C -0.151 176.736 176.870 0.027 0.000 1.150 35 L CA -0.092 54.810 54.840 0.104 0.000 0.917 35 L CB -0.324 41.896 42.059 0.269 0.000 1.104 35 L HN 0.215 nan 8.230 nan 0.000 0.445 36 K N 2.170 122.570 120.400 -0.001 0.000 4.838 36 K HA -0.167 4.153 4.320 -0.000 0.000 0.300 36 K C -0.607 175.927 176.600 -0.109 0.000 0.861 36 K CA 0.826 57.088 56.287 -0.043 0.000 0.929 36 K CB -1.135 31.340 32.500 -0.042 0.000 1.772 36 K HN 0.317 nan 8.250 nan 0.000 0.422 37 R N 0.123 120.560 120.500 -0.105 0.000 2.523 37 R HA 0.262 4.602 4.340 -0.000 0.000 0.278 37 R C -2.786 173.466 176.300 -0.079 0.000 1.150 37 R CA -2.004 53.984 56.100 -0.186 0.000 0.987 37 R CB 1.865 31.919 30.300 -0.411 0.000 1.232 37 R HN -0.020 nan 8.270 nan 0.000 0.424 38 P HA 0.101 nan 4.420 nan 0.000 0.268 38 P C -1.833 175.470 177.300 0.005 0.000 1.205 38 P CA -0.965 62.123 63.100 -0.021 0.000 0.771 38 P CB 0.597 32.291 31.700 -0.011 0.000 0.858 39 P HA -0.268 nan 4.420 nan 0.000 0.218 39 P C 0.985 178.337 177.300 0.088 0.000 1.154 39 P CA 1.698 64.800 63.100 0.003 0.000 0.872 39 P CB -0.312 31.362 31.700 -0.043 0.000 0.790 40 D N -0.666 119.799 120.400 0.107 0.000 2.310 40 D HA -0.172 4.468 4.640 -0.000 0.000 0.212 40 D C 1.207 177.548 176.300 0.070 0.000 0.965 40 D CA 0.942 54.998 54.000 0.093 0.000 0.879 40 D CB -0.609 40.236 40.800 0.076 0.000 0.921 40 D HN 0.329 nan 8.370 nan 0.000 0.510 41 E N 0.125 120.360 120.200 0.059 0.000 2.474 41 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 41 E C 0.289 176.985 176.600 0.160 0.000 1.039 41 E CA -0.061 56.375 56.400 0.060 0.000 0.881 41 E CB 0.332 30.017 29.700 -0.024 0.000 0.970 41 E HN 0.574 nan 8.360 nan 0.000 0.486 42 Q N 0.327 120.232 119.800 0.176 0.000 2.377 42 Q HA 0.592 4.932 4.340 -0.000 0.000 0.271 42 Q C -0.644 175.426 176.000 0.117 0.000 1.077 42 Q CA -0.888 55.053 55.803 0.231 0.000 0.820 42 Q CB 2.054 30.962 28.738 0.282 0.000 1.347 42 Q HN -0.148 nan 8.270 nan 0.000 0.444 43 R N 1.642 122.207 120.500 0.108 0.000 2.534 43 R HA 0.561 4.901 4.340 -0.000 0.000 0.301 43 R C -0.978 175.338 176.300 0.028 0.000 0.961 43 R CA -0.659 55.455 56.100 0.023 0.000 0.871 43 R CB 1.666 31.985 30.300 0.032 0.000 1.170 43 R HN 0.560 nan 8.270 nan 0.000 0.446 44 L N 3.878 125.045 121.223 -0.094 0.000 2.322 44 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 44 L C -0.955 175.858 176.870 -0.094 0.000 1.014 44 L CA -0.823 54.013 54.840 -0.006 0.000 0.815 44 L CB 0.784 42.832 42.059 -0.019 0.000 1.247 44 L HN 0.481 nan 8.230 nan 0.000 0.421 45 Y N 1.398 121.708 120.300 0.017 0.000 2.650 45 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 45 Y C 0.047 176.001 175.900 0.090 0.000 1.082 45 Y CA -1.261 56.864 58.100 0.041 0.000 1.171 45 Y CB 1.445 39.914 38.460 0.014 0.000 1.326 45 Y HN 0.347 nan 8.280 nan 0.000 0.513 46 K N 1.635 122.189 120.400 0.255 0.000 2.756 46 K HA 0.199 4.519 4.320 -0.000 0.000 0.218 46 K C -1.525 175.141 176.600 0.109 0.000 1.057 46 K CA -0.268 56.130 56.287 0.184 0.000 1.056 46 K CB 0.106 32.664 32.500 0.098 0.000 1.235 46 K HN 0.793 nan 8.250 nan 0.000 0.547 47 D N 3.561 124.019 120.400 0.096 0.000 2.718 47 D HA -0.157 4.483 4.640 -0.000 0.000 0.242 47 D C -0.795 175.542 176.300 0.062 0.000 1.123 47 D CA 1.474 55.502 54.000 0.047 0.000 0.690 47 D CB -0.667 40.144 40.800 0.018 0.000 1.059 47 D HN 0.897 nan 8.370 nan 0.000 0.429 48 D N -1.125 119.337 120.400 0.104 0.000 3.017 48 D HA -0.218 4.422 4.640 -0.000 0.000 0.220 48 D C 0.119 176.544 176.300 0.209 0.000 1.141 48 D CA 1.263 55.346 54.000 0.139 0.000 0.848 48 D CB -1.019 39.810 40.800 0.047 0.000 1.102 48 D HN 0.526 nan 8.370 nan 0.000 0.427 49 Q N 0.708 120.640 119.800 0.221 0.000 2.347 49 Q HA 0.484 4.824 4.340 -0.000 0.000 0.265 49 Q C -0.834 175.184 176.000 0.031 0.000 1.024 49 Q CA -0.571 55.296 55.803 0.106 0.000 0.731 49 Q CB 0.927 29.693 28.738 0.047 0.000 1.245 49 Q HN 0.370 nan 8.270 nan 0.000 0.472 50 L N 4.650 125.815 121.223 -0.095 0.000 2.525 50 L HA 0.208 4.548 4.340 -0.000 0.000 0.278 50 L C -0.715 176.048 176.870 -0.177 0.000 1.218 50 L CA 0.112 54.733 54.840 -0.365 0.000 0.878 50 L CB 0.400 42.266 42.059 -0.322 0.000 1.127 50 L HN 0.705 nan 8.230 nan 0.000 0.492 51 L N 3.987 125.104 121.223 -0.177 0.000 2.322 51 L HA 0.377 4.717 4.340 -0.000 0.000 0.279 51 L C -0.332 176.512 176.870 -0.043 0.000 1.036 51 L CA -0.851 53.955 54.840 -0.058 0.000 0.807 51 L CB 1.440 43.505 42.059 0.008 0.000 1.226 51 L HN 0.506 nan 8.230 nan 0.000 0.433 52 D N 1.452 121.847 120.400 -0.008 0.000 2.264 52 D HA 0.049 4.689 4.640 -0.000 0.000 0.250 52 D C 0.145 176.469 176.300 0.040 0.000 1.113 52 D CA -0.220 53.784 54.000 0.007 0.000 0.871 52 D CB 1.930 42.733 40.800 0.005 0.000 1.167 52 D HN 0.523 nan 8.370 nan 0.000 0.447 53 D N 1.614 122.053 120.400 0.065 0.000 2.221 53 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 53 D C 1.977 178.347 176.300 0.117 0.000 0.982 53 D CA 0.859 54.941 54.000 0.138 0.000 0.857 53 D CB 0.054 40.981 40.800 0.212 0.000 0.934 53 D HN 0.585 nan 8.370 nan 0.000 0.475 54 G N -0.534 108.298 108.800 0.053 0.000 2.777 54 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.211 54 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.211 54 G C 0.696 175.620 174.900 0.039 0.000 1.149 54 G CA -0.097 45.023 45.100 0.034 0.000 0.785 54 G HN 0.022 nan 8.290 nan 0.000 0.536 55 K N 1.857 122.285 120.400 0.046 0.000 2.270 55 K HA 0.230 4.550 4.320 -0.000 0.000 0.276 55 K C 0.645 177.281 176.600 0.061 0.000 1.023 55 K CA -0.088 56.227 56.287 0.045 0.000 0.955 55 K CB 1.029 33.554 32.500 0.042 0.000 0.975 55 K HN 0.242 nan 8.250 nan 0.000 0.471 56 T N -0.802 113.786 114.554 0.056 0.000 2.882 56 T HA 0.224 4.574 4.350 -0.000 0.000 0.287 56 T C 1.844 176.605 174.700 0.102 0.000 1.014 56 T CA -0.711 61.427 62.100 0.064 0.000 1.049 56 T CB 0.562 69.459 68.868 0.048 0.000 1.001 56 T HN 0.429 nan 8.240 nan 0.000 0.525 57 L N 1.628 122.925 121.223 0.123 0.000 2.083 57 L HA 0.032 4.372 4.340 -0.000 0.000 0.209 57 L C 3.024 180.047 176.870 0.255 0.000 1.083 57 L CA 1.580 56.579 54.840 0.264 0.000 0.752 57 L CB -1.317 40.829 42.059 0.146 0.000 0.899 57 L HN 1.007 nan 8.230 nan 0.000 0.433 58 G N 0.223 109.102 108.800 0.132 0.000 2.491 58 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 58 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 58 G C 1.388 176.314 174.900 0.042 0.000 1.180 58 G CA 0.883 46.032 45.100 0.082 0.000 0.774 58 G HN 0.459 nan 8.290 nan 0.000 0.562 59 E N -0.514 119.709 120.200 0.039 0.000 2.110 59 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 59 E C 2.331 178.921 176.600 -0.016 0.000 0.988 59 E CA 0.971 57.378 56.400 0.011 0.000 0.804 59 E CB -0.262 29.449 29.700 0.019 0.000 0.745 59 E HN 0.414 nan 8.360 nan 0.000 0.458 60 C N 0.278 119.583 119.300 0.008 0.000 2.511 60 C HA 0.157 4.617 4.460 -0.000 0.000 0.277 60 C C 1.722 176.511 174.990 -0.335 0.000 1.451 60 C CA 0.548 59.527 59.018 -0.066 0.000 1.735 60 C CB -1.311 26.497 27.740 0.113 0.000 1.704 60 C HN 0.747 nan 8.230 nan 0.000 0.571 61 G N -0.431 108.203 108.800 -0.277 0.000 2.176 61 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 61 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 61 G C -0.157 174.483 174.900 -0.432 0.000 0.986 61 G CA -0.488 44.395 45.100 -0.361 0.000 0.643 61 G HN 0.421 nan 8.290 nan 0.000 0.522 62 F N 2.784 122.738 119.950 0.008 0.000 2.375 62 F HA 0.595 5.122 4.527 0.000 0.000 0.362 62 F C 1.050 176.858 175.800 0.013 0.000 1.129 62 F CA 0.109 58.115 58.000 0.011 0.000 1.154 62 F CB 1.203 40.203 39.000 -0.001 0.000 1.205 62 F HN 0.230 nan 8.300 nan 0.000 0.513 63 T N -1.996 112.646 114.554 0.147 0.000 2.888 63 T HA 0.313 4.663 4.350 -0.000 0.000 0.288 63 T C 0.973 175.747 174.700 0.125 0.000 1.063 63 T CA -0.779 61.385 62.100 0.106 0.000 1.010 63 T CB 1.559 70.463 68.868 0.060 0.000 1.214 63 T HN 0.228 nan 8.240 nan 0.000 0.533 64 S N 0.171 115.937 115.700 0.110 0.000 2.442 64 S HA -0.094 4.376 4.470 -0.000 0.000 0.236 64 S C 1.552 176.226 174.600 0.122 0.000 1.007 64 S CA 1.124 59.406 58.200 0.137 0.000 0.965 64 S CB -0.381 62.888 63.200 0.115 0.000 0.773 64 S HN 0.688 nan 8.310 nan 0.000 0.504 65 Q N -0.079 119.775 119.800 0.089 0.000 2.360 65 Q HA 0.250 4.590 4.340 -0.000 0.000 0.202 65 Q C 1.326 177.370 176.000 0.073 0.000 0.915 65 Q CA 0.552 56.397 55.803 0.070 0.000 0.943 65 Q CB 0.238 29.004 28.738 0.047 0.000 1.064 65 Q HN 0.333 nan 8.270 nan 0.000 0.511 66 T N -1.558 113.055 114.554 0.098 0.000 2.980 66 T HA 0.355 4.705 4.350 -0.000 0.000 0.252 66 T C 0.345 175.141 174.700 0.159 0.000 0.962 66 T CA 0.378 62.540 62.100 0.103 0.000 0.932 66 T CB 0.632 69.545 68.868 0.075 0.000 1.188 66 T HN 0.089 nan 8.240 nan 0.000 0.500 67 A N 2.668 125.611 122.820 0.206 0.000 3.047 67 A HA 0.586 4.906 4.320 -0.000 0.000 0.337 67 A C 0.000 177.793 177.584 0.349 0.000 1.143 67 A CA -0.642 51.555 52.037 0.265 0.000 0.905 67 A CB -0.061 19.093 19.000 0.256 0.000 1.088 67 A HN 0.281 nan 8.150 nan 0.000 0.488 68 R N 1.426 122.062 120.500 0.227 0.000 2.457 68 R HA 0.350 4.690 4.340 -0.000 0.000 0.284 68 R C -2.051 174.229 176.300 -0.032 0.000 1.024 68 R CA -1.891 54.278 56.100 0.115 0.000 1.025 68 R CB 0.679 31.008 30.300 0.048 0.000 1.063 68 R HN 0.164 nan 8.270 nan 0.000 0.493 69 P HA -0.223 nan 4.420 nan 0.000 0.215 69 P C 0.470 177.680 177.300 -0.149 0.000 1.157 69 P CA 1.424 64.211 63.100 -0.522 0.000 0.874 69 P CB 0.270 31.520 31.700 -0.749 0.000 0.790 70 Q N -1.065 118.671 119.800 -0.107 0.000 2.436 70 Q HA 0.175 4.515 4.340 -0.000 0.000 0.209 70 Q C 0.731 176.748 176.000 0.028 0.000 0.965 70 Q CA 0.996 56.778 55.803 -0.035 0.000 0.910 70 Q CB -0.254 28.463 28.738 -0.034 0.000 0.980 70 Q HN 0.137 nan 8.270 nan 0.000 0.491 71 A N 1.037 123.888 122.820 0.051 0.000 3.307 71 A HA 0.343 4.663 4.320 -0.000 0.000 0.289 71 A C -2.717 174.943 177.584 0.127 0.000 1.138 71 A CA -1.222 50.870 52.037 0.091 0.000 0.860 71 A CB 0.460 19.501 19.000 0.068 0.000 1.318 71 A HN -0.034 nan 8.150 nan 0.000 0.551 72 P HA 0.308 nan 4.420 nan 0.000 0.269 72 P C 0.285 177.677 177.300 0.154 0.000 1.209 72 P CA 0.346 63.566 63.100 0.200 0.000 0.776 72 P CB 1.066 32.908 31.700 0.236 0.000 0.876 73 A N 2.885 125.807 122.820 0.171 0.000 2.351 73 A HA 0.439 4.759 4.320 -0.000 0.000 0.257 73 A C 0.331 177.986 177.584 0.119 0.000 1.087 73 A CA -0.063 52.094 52.037 0.200 0.000 0.798 73 A CB -0.266 18.974 19.000 0.399 0.000 1.033 73 A HN 0.518 nan 8.150 nan 0.000 0.488 74 T N 1.367 116.001 114.554 0.133 0.000 2.795 74 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 74 T C -0.475 174.286 174.700 0.101 0.000 0.980 74 T CA -0.227 61.903 62.100 0.050 0.000 1.012 74 T CB 1.033 69.911 68.868 0.016 0.000 0.936 74 T HN 0.419 nan 8.240 nan 0.000 0.457 75 V N 2.711 122.623 119.914 -0.003 0.000 2.487 75 V HA 0.641 4.760 4.120 -0.000 0.000 0.298 75 V C 0.800 176.898 176.094 0.005 0.000 1.028 75 V CA -0.937 61.377 62.300 0.024 0.000 0.860 75 V CB 1.793 33.544 31.823 -0.120 0.000 0.991 75 V HN 1.041 nan 8.190 nan 0.000 0.427 76 G N 3.439 112.285 108.800 0.077 0.000 2.503 76 G HA2 0.530 4.490 3.960 -0.000 0.000 0.257 76 G HA3 0.530 4.490 3.960 -0.000 0.000 0.257 76 G C -1.121 173.828 174.900 0.081 0.000 1.214 76 G CA -0.123 44.998 45.100 0.035 0.000 0.839 76 G HN 0.561 nan 8.290 nan 0.000 0.559 77 L N 0.951 122.153 121.223 -0.035 0.000 2.401 77 L HA 0.855 5.195 4.340 -0.000 0.000 0.266 77 L C -0.350 176.432 176.870 -0.148 0.000 0.991 77 L CA -0.802 53.984 54.840 -0.090 0.000 0.818 77 L CB 2.124 44.021 42.059 -0.269 0.000 1.321 77 L HN 0.872 nan 8.230 nan 0.000 0.413 78 A N 3.276 126.049 122.820 -0.078 0.000 2.427 78 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 78 A C -1.348 176.253 177.584 0.027 0.000 1.036 78 A CA -0.391 51.623 52.037 -0.038 0.000 0.701 78 A CB 0.668 19.759 19.000 0.152 0.000 1.250 78 A HN 0.499 nan 8.150 nan 0.000 0.412 79 F N 1.574 121.514 119.950 -0.017 0.000 2.363 79 F HA 0.865 5.392 4.527 -0.000 0.000 0.332 79 F C 1.484 177.279 175.800 -0.008 0.000 1.039 79 F CA 0.204 58.189 58.000 -0.024 0.000 1.127 79 F CB 0.063 39.022 39.000 -0.068 0.000 1.701 79 F HN 1.471 nan 8.300 nan 0.000 0.532 80 R N -0.161 120.449 120.500 0.183 0.000 1.134 80 R HA 0.293 4.633 4.340 -0.000 0.000 0.422 80 R C -0.051 176.287 176.300 0.064 0.000 1.353 80 R CA 0.176 56.315 56.100 0.065 0.000 1.224 80 R CB -2.436 27.906 30.300 0.070 0.000 3.509 80 R HN 1.777 nan 8.270 nan 0.000 0.499 81 A N 1.250 124.085 122.820 0.024 0.000 2.141 81 A HA 0.461 4.781 4.320 -0.000 0.000 0.311 81 A C 2.057 179.665 177.584 0.041 0.000 1.377 81 A CA 1.768 53.822 52.037 0.028 0.000 0.923 81 A CB -0.719 18.286 19.000 0.009 0.000 1.158 81 A HN 2.417 nan 8.150 nan 0.000 0.520 82 D N -2.083 118.337 120.400 0.033 0.000 2.349 82 D HA 0.344 4.984 4.640 -0.000 0.000 0.224 82 D C 0.767 177.084 176.300 0.028 0.000 1.029 82 D CA 1.170 55.190 54.000 0.033 0.000 0.879 82 D CB -0.973 39.843 40.800 0.027 0.000 0.906 82 D HN 0.902 nan 8.370 nan 0.000 0.528 83 D N -0.508 119.906 120.400 0.024 0.000 3.085 83 D HA 0.520 5.160 4.640 -0.000 0.000 0.243 83 D C 0.930 177.244 176.300 0.025 0.000 1.232 83 D CA 0.607 54.619 54.000 0.020 0.000 0.913 83 D CB -1.461 39.347 40.800 0.013 0.000 1.108 83 D HN 1.153 nan 8.370 nan 0.000 0.468 84 T N -2.385 112.188 114.554 0.032 0.000 3.352 84 T HA 0.435 4.785 4.350 -0.000 0.000 0.422 84 T C 0.252 174.982 174.700 0.049 0.000 0.769 84 T CA -0.136 61.986 62.100 0.037 0.000 2.235 84 T CB -2.641 66.246 68.868 0.031 0.000 1.726 84 T HN 1.835 nan 8.240 nan 0.000 0.747 85 F N 2.538 122.526 119.950 0.062 0.000 2.484 85 F HA 0.658 5.185 4.527 -0.000 0.000 0.360 85 F C 0.748 176.598 175.800 0.082 0.000 1.101 85 F CA -0.435 57.616 58.000 0.085 0.000 1.251 85 F CB 0.252 39.315 39.000 0.105 0.000 1.132 85 F HN 1.054 nan 8.300 nan 0.000 0.570 86 E N 2.546 122.798 120.200 0.085 0.000 2.425 86 E HA 0.482 4.832 4.350 -0.000 0.000 0.258 86 E C 0.259 176.898 176.600 0.065 0.000 1.151 86 E CA 0.029 56.473 56.400 0.073 0.000 0.958 86 E CB 0.698 30.441 29.700 0.072 0.000 0.968 86 E HN 1.154 nan 8.360 nan 0.000 0.451 87 A N 1.884 124.733 122.820 0.047 0.000 2.371 87 A HA 0.246 4.566 4.320 -0.000 0.000 0.257 87 A C -0.235 177.327 177.584 -0.036 0.000 1.089 87 A CA -0.701 51.340 52.037 0.007 0.000 0.794 87 A CB 0.368 19.367 19.000 -0.002 0.000 1.029 87 A HN 0.589 nan 8.150 nan 0.000 0.488 88 L N 2.323 123.443 121.223 -0.171 0.000 2.534 88 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 88 L C -0.216 176.556 176.870 -0.164 0.000 1.178 88 L CA 0.482 55.152 54.840 -0.285 0.000 0.907 88 L CB 0.054 41.697 42.059 -0.693 0.000 1.164 88 L HN 0.683 nan 8.230 nan 0.000 0.482 89 C N 7.246 126.504 119.300 -0.071 0.000 2.381 89 C HA 0.605 5.065 4.460 -0.000 0.000 0.328 89 C C -0.412 174.510 174.990 -0.112 0.000 1.190 89 C CA -0.874 58.074 59.018 -0.117 0.000 1.369 89 C CB -0.094 27.515 27.740 -0.219 0.000 2.029 89 C HN 0.793 nan 8.230 nan 0.000 0.448 90 I N 5.889 126.367 120.570 -0.152 0.000 2.382 90 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 90 I C -0.131 175.877 176.117 -0.182 0.000 1.002 90 I CA -0.225 60.982 61.300 -0.156 0.000 1.135 90 I CB 1.301 39.197 38.000 -0.172 0.000 1.288 90 I HN 0.551 nan 8.210 nan 0.000 0.448 91 E N 8.271 128.369 120.200 -0.170 0.000 2.299 91 E HA 0.186 4.536 4.350 -0.000 0.000 0.272 91 E C -2.017 174.465 176.600 -0.198 0.000 1.043 91 E CA -1.417 54.895 56.400 -0.147 0.000 0.895 91 E CB 0.515 30.164 29.700 -0.085 0.000 1.011 91 E HN 0.349 nan 8.360 nan 0.000 0.432 92 P HA 0.115 nan 4.420 nan 0.000 0.273 92 P C -0.277 176.964 177.300 -0.098 0.000 1.250 92 P CA -0.250 62.717 63.100 -0.221 0.000 0.793 92 P CB 0.482 32.114 31.700 -0.114 0.000 1.011 93 F N -0.429 119.521 119.950 -0.000 0.000 2.378 93 F HA 0.165 4.692 4.527 0.000 0.000 0.319 93 F C 1.733 177.536 175.800 0.006 0.000 1.155 93 F CA -0.576 57.430 58.000 0.009 0.000 1.157 93 F CB -0.230 38.782 39.000 0.021 0.000 1.252 93 F HN 0.287 nan 8.300 nan 0.000 0.550 94 S N -0.156 115.674 115.700 0.217 0.000 2.580 94 S HA 0.206 4.676 4.470 -0.000 0.000 0.261 94 S C -0.166 174.490 174.600 0.093 0.000 1.366 94 S CA -0.840 57.425 58.200 0.109 0.000 0.996 94 S CB 0.190 63.429 63.200 0.066 0.000 0.902 94 S HN 0.474 nan 8.310 nan 0.000 0.566 95 S N 2.585 118.320 115.700 0.057 0.000 2.451 95 S HA 0.546 5.016 4.470 -0.000 0.000 0.301 95 S C -1.958 172.662 174.600 0.032 0.000 1.116 95 S CA -0.976 57.252 58.200 0.046 0.000 1.093 95 S CB 0.724 63.944 63.200 0.034 0.000 1.017 95 S HN 0.769 nan 8.310 nan 0.000 0.482 96 P HA 0.254 nan 4.420 nan 0.000 0.269 96 P C -1.908 175.400 177.300 0.014 0.000 1.215 96 P CA -0.858 62.253 63.100 0.018 0.000 0.780 96 P CB -0.193 31.518 31.700 0.018 0.000 0.898 97 P HA 0.023 nan 4.420 nan 0.000 0.323 97 P C -0.435 176.869 177.300 0.007 0.000 1.435 97 P CA 0.232 63.337 63.100 0.007 0.000 0.853 97 P CB 0.020 31.722 31.700 0.004 0.000 2.066 98 E N 0.000 120.203 120.200 0.005 0.000 2.725 98 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 98 E CA 0.000 56.403 56.400 0.004 0.000 0.976 98 E CB 0.000 29.703 29.700 0.005 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440