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 1ox9_1_F DATA FIRST_RESID 4 DATA SEQUENCE SQLTPRRPYL LRAFYEWLLD NQLTPHLVVD VTLPGVQVPM EYARDGQIVL DATA SEQUENCE NIAPRAVGNL ELANDEVRFN ARFGGIPRQV SVPLAAVLAI YARENGAGTM DATA SEQUENCE FEPEAAYD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.583 174.600 -0.028 0.000 1.055 4 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 4 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 5 Q N 1.587 121.369 119.800 -0.029 0.000 2.381 5 Q HA 0.758 5.098 4.340 0.000 0.000 0.263 5 Q C -0.786 175.190 176.000 -0.039 0.000 1.030 5 Q CA -0.075 55.707 55.803 -0.035 0.000 0.772 5 Q CB 1.634 30.353 28.738 -0.030 0.000 1.232 5 Q HN 0.666 nan 8.270 nan 0.000 0.476 6 L N 0.832 122.025 121.223 -0.050 0.000 2.333 6 L HA 0.638 4.978 4.340 0.000 0.000 0.269 6 L C 0.329 177.161 176.870 -0.062 0.000 1.010 6 L CA -1.343 53.465 54.840 -0.054 0.000 0.818 6 L CB 1.821 43.842 42.059 -0.063 0.000 1.306 6 L HN 0.581 nan 8.230 nan 0.000 0.430 7 T N -0.610 113.916 114.554 -0.047 0.000 2.946 7 T HA 0.125 4.475 4.350 0.000 0.000 0.312 7 T C -2.319 172.353 174.700 -0.046 0.000 1.066 7 T CA -0.996 61.088 62.100 -0.027 0.000 1.138 7 T CB -0.260 68.626 68.868 0.031 0.000 1.014 7 T HN 0.284 nan 8.240 nan 0.000 0.544 8 P HA 0.132 nan 4.420 nan 0.000 0.262 8 P C 0.772 178.096 177.300 0.040 0.000 1.182 8 P CA -0.297 62.739 63.100 -0.108 0.000 0.761 8 P CB 0.476 32.010 31.700 -0.277 0.000 0.795 9 R N 2.630 123.138 120.500 0.013 0.000 2.115 9 R HA -0.094 4.246 4.340 0.000 0.000 0.226 9 R C 2.150 178.539 176.300 0.149 0.000 1.100 9 R CA 0.711 56.857 56.100 0.077 0.000 0.980 9 R CB -0.242 30.073 30.300 0.026 0.000 0.875 9 R HN 0.447 nan 8.270 nan 0.000 0.445 10 R N 1.271 121.790 120.500 0.032 0.000 2.227 10 R HA -0.196 4.144 4.340 0.000 0.000 0.246 10 R C -0.774 175.367 176.300 -0.264 0.000 1.119 10 R CA 2.605 58.575 56.100 -0.217 0.000 0.930 10 R CB -1.227 29.010 30.300 -0.106 0.000 0.912 10 R HN 0.178 nan 8.270 nan 0.000 0.435 11 P HA -0.170 nan 4.420 nan 0.000 0.221 11 P C 0.619 177.810 177.300 -0.181 0.000 1.145 11 P CA 1.547 64.551 63.100 -0.160 0.000 0.795 11 P CB -0.131 31.470 31.700 -0.165 0.000 0.775 12 Y N 0.093 120.384 120.300 -0.016 0.000 2.206 12 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 12 Y C 2.663 178.623 175.900 0.100 0.000 1.123 12 Y CA 0.911 59.032 58.100 0.035 0.000 1.142 12 Y CB -1.282 37.197 38.460 0.031 0.000 1.006 12 Y HN -0.223 nan 8.280 nan 0.000 0.518 13 L N -0.592 120.802 121.223 0.286 0.000 2.291 13 L HA -0.139 4.201 4.340 0.000 0.000 0.214 13 L C 2.274 179.466 176.870 0.536 0.000 1.120 13 L CA 0.724 55.821 54.840 0.428 0.000 0.799 13 L CB -0.450 41.909 42.059 0.500 0.000 0.925 13 L HN 0.263 nan 8.230 nan 0.000 0.446 14 L N -0.271 121.114 121.223 0.269 0.000 2.093 14 L HA -0.161 4.179 4.340 0.000 0.000 0.208 14 L C 2.850 179.912 176.870 0.320 0.000 1.085 14 L CA 1.325 56.376 54.840 0.353 0.000 0.755 14 L CB -0.103 41.986 42.059 0.050 0.000 0.904 14 L HN 0.152 nan 8.230 nan 0.000 0.435 15 R N -0.552 120.059 120.500 0.186 0.000 2.090 15 R HA -0.036 4.304 4.340 0.000 0.000 0.228 15 R C 2.336 178.795 176.300 0.264 0.000 1.110 15 R CA 1.024 57.221 56.100 0.162 0.000 0.973 15 R CB -0.416 29.907 30.300 0.038 0.000 0.869 15 R HN 0.468 nan 8.270 nan 0.000 0.440 16 A N 0.600 123.580 122.820 0.267 0.000 1.908 16 A HA -0.159 4.161 4.320 0.000 0.000 0.218 16 A C 1.765 179.455 177.584 0.176 0.000 1.181 16 A CA 1.304 53.451 52.037 0.184 0.000 0.627 16 A CB -0.515 18.564 19.000 0.133 0.000 0.818 16 A HN 0.212 nan 8.150 nan 0.000 0.445 17 F N -2.457 117.653 119.950 0.267 0.000 2.367 17 F HA 0.025 4.552 4.527 0.000 0.000 0.298 17 F C 2.022 178.047 175.800 0.375 0.000 1.094 17 F CA 0.772 58.978 58.000 0.343 0.000 1.409 17 F CB -0.557 38.626 39.000 0.306 0.000 1.064 17 F HN 0.386 nan 8.300 nan 0.000 0.528 18 Y N 1.652 122.148 120.300 0.327 0.000 2.060 18 Y HA -0.252 4.298 4.550 0.000 0.000 0.276 18 Y C 2.456 178.444 175.900 0.147 0.000 1.127 18 Y CA 1.932 60.143 58.100 0.186 0.000 1.104 18 Y CB -0.529 37.999 38.460 0.113 0.000 0.983 18 Y HN -0.073 nan 8.280 nan 0.000 0.483 19 E N -0.401 119.960 120.200 0.268 0.000 2.065 19 E HA -0.326 4.024 4.350 0.000 0.000 0.201 19 E C 1.952 178.617 176.600 0.107 0.000 1.016 19 E CA 1.741 58.219 56.400 0.131 0.000 0.818 19 E CB -1.480 28.318 29.700 0.162 0.000 0.749 19 E HN 0.726 nan 8.360 nan 0.000 0.453 20 W N 1.895 123.171 121.300 -0.041 0.000 2.311 20 W HA -0.213 4.447 4.660 -0.000 0.000 0.326 20 W C 2.338 178.817 176.519 -0.066 0.000 1.239 20 W CA 1.880 59.179 57.345 -0.077 0.000 1.258 20 W CB -0.878 28.491 29.460 -0.152 0.000 1.165 20 W HN 0.007 nan 8.180 nan 0.000 0.466 21 L N 0.081 121.267 121.223 -0.061 0.000 2.051 21 L HA -0.317 4.023 4.340 0.000 0.000 0.214 21 L C 2.599 179.287 176.870 -0.303 0.000 1.076 21 L CA 1.721 56.381 54.840 -0.299 0.000 0.758 21 L CB -1.063 40.944 42.059 -0.087 0.000 0.890 21 L HN 0.142 nan 8.230 nan 0.000 0.433 22 L N -0.908 120.155 121.223 -0.266 0.000 2.056 22 L HA -0.211 4.129 4.340 0.000 0.000 0.207 22 L C 2.007 178.758 176.870 -0.197 0.000 1.078 22 L CA 1.110 55.792 54.840 -0.262 0.000 0.749 22 L CB -0.600 41.270 42.059 -0.314 0.000 0.901 22 L HN 0.293 nan 8.230 nan 0.000 0.433 23 D N 0.169 120.469 120.400 -0.167 0.000 2.378 23 D HA -0.116 4.524 4.640 0.000 0.000 0.222 23 D C 0.733 176.926 176.300 -0.179 0.000 0.980 23 D CA 0.898 54.821 54.000 -0.128 0.000 0.907 23 D CB -0.099 40.666 40.800 -0.057 0.000 0.899 23 D HN 0.366 nan 8.370 nan 0.000 0.527 24 N N 0.225 118.758 118.700 -0.278 0.000 2.234 24 N HA 0.026 4.766 4.740 0.000 0.000 0.227 24 N C -0.683 174.695 175.510 -0.220 0.000 1.151 24 N CA -0.078 52.798 53.050 -0.290 0.000 0.865 24 N CB 0.600 38.797 38.487 -0.483 0.000 1.066 24 N HN -0.175 nan 8.380 nan 0.000 0.515 25 Q N -0.527 119.165 119.800 -0.181 0.000 2.463 25 Q HA -0.170 4.170 4.340 0.000 0.000 0.299 25 Q C -0.933 174.978 176.000 -0.149 0.000 1.353 25 Q CA 0.833 56.551 55.803 -0.141 0.000 0.828 25 Q CB -1.917 26.756 28.738 -0.108 0.000 1.157 25 Q HN 0.457 nan 8.270 nan 0.000 0.436 26 L N -1.265 119.847 121.223 -0.184 0.000 2.260 26 L HA 0.717 5.057 4.340 0.000 0.000 0.265 26 L C 0.339 177.123 176.870 -0.144 0.000 1.015 26 L CA -1.097 53.644 54.840 -0.166 0.000 0.826 26 L CB 1.754 43.686 42.059 -0.212 0.000 1.373 26 L HN -0.034 nan 8.230 nan 0.000 0.450 27 T N 1.990 116.486 114.554 -0.098 0.000 2.874 27 T HA 0.293 4.643 4.350 0.000 0.000 0.321 27 T C -2.595 172.111 174.700 0.010 0.000 1.075 27 T CA -1.181 60.894 62.100 -0.041 0.000 0.966 27 T CB 0.818 69.718 68.868 0.053 0.000 1.001 27 T HN 0.275 nan 8.240 nan 0.000 0.476 28 P HA 0.154 nan 4.420 nan 0.000 0.265 28 P C -0.804 176.454 177.300 -0.069 0.000 1.222 28 P CA -0.145 62.926 63.100 -0.049 0.000 0.767 28 P CB 0.296 31.959 31.700 -0.061 0.000 0.801 29 H N 2.148 120.999 119.070 -0.365 0.000 2.505 29 H HA 0.469 5.025 4.556 -0.000 0.000 0.338 29 H C -0.200 174.966 175.328 -0.269 0.000 1.057 29 H CA -0.685 55.128 56.048 -0.392 0.000 1.202 29 H CB 1.236 30.591 29.762 -0.678 0.000 1.466 29 H HN 0.259 nan 8.280 nan 0.000 0.499 30 L N 3.554 124.768 121.223 -0.015 0.000 2.343 30 L HA 0.484 4.824 4.340 0.000 0.000 0.275 30 L C -0.854 176.114 176.870 0.163 0.000 1.056 30 L CA -0.550 54.340 54.840 0.084 0.000 0.804 30 L CB 1.449 43.541 42.059 0.055 0.000 1.203 30 L HN 0.449 nan 8.230 nan 0.000 0.440 31 V N 4.989 125.017 119.914 0.190 0.000 2.376 31 V HA 0.527 4.647 4.120 0.000 0.000 0.287 31 V C -0.353 175.825 176.094 0.140 0.000 1.015 31 V CA -0.678 61.731 62.300 0.182 0.000 0.834 31 V CB 1.550 33.485 31.823 0.187 0.000 1.001 31 V HN 0.496 nan 8.190 nan 0.000 0.428 32 V N 2.599 122.588 119.914 0.124 0.000 2.881 32 V HA 0.526 4.646 4.120 0.000 0.000 0.316 32 V C -0.408 175.730 176.094 0.074 0.000 1.070 32 V CA -0.701 61.656 62.300 0.096 0.000 0.976 32 V CB 2.381 34.260 31.823 0.094 0.000 1.038 32 V HN 0.836 nan 8.190 nan 0.000 0.446 33 D N 1.597 122.028 120.400 0.052 0.000 2.412 33 D HA 0.223 4.863 4.640 0.000 0.000 0.224 33 D C 0.821 177.139 176.300 0.029 0.000 1.093 33 D CA -0.298 53.725 54.000 0.039 0.000 0.850 33 D CB 1.840 42.658 40.800 0.030 0.000 1.046 33 D HN 0.398 nan 8.370 nan 0.000 0.507 34 V N 1.958 121.891 119.914 0.032 0.000 2.970 34 V HA -0.059 4.061 4.120 0.000 0.000 0.260 34 V C 1.733 177.834 176.094 0.012 0.000 1.100 34 V CA 1.071 63.384 62.300 0.021 0.000 1.122 34 V CB -0.864 30.975 31.823 0.026 0.000 0.721 34 V HN 0.428 nan 8.190 nan 0.000 0.483 35 T N 1.508 116.070 114.554 0.015 0.000 3.051 35 T HA 0.202 4.552 4.350 0.000 0.000 0.269 35 T C 0.766 175.470 174.700 0.007 0.000 1.127 35 T CA 0.695 62.801 62.100 0.010 0.000 1.107 35 T CB -0.497 68.379 68.868 0.014 0.000 0.898 35 T HN 0.396 nan 8.240 nan 0.000 0.517 36 L N 2.258 123.484 121.223 0.004 0.000 2.421 36 L HA 0.356 4.696 4.340 0.000 0.000 0.263 36 L C -1.831 175.035 176.870 -0.007 0.000 1.122 36 L CA -2.330 52.509 54.840 -0.002 0.000 0.804 36 L CB 0.250 42.303 42.059 -0.010 0.000 1.150 36 L HN -0.062 nan 8.230 nan 0.000 0.457 37 P HA 0.114 nan 4.420 nan 0.000 0.274 37 P C 0.485 177.775 177.300 -0.016 0.000 1.231 37 P CA 0.167 63.261 63.100 -0.009 0.000 0.790 37 P CB 1.236 32.935 31.700 -0.003 0.000 0.951 38 G N 0.756 109.545 108.800 -0.017 0.000 2.184 38 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 38 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 38 G C 0.028 174.911 174.900 -0.029 0.000 0.975 38 G CA 0.055 45.142 45.100 -0.023 0.000 0.642 38 G HN 0.535 nan 8.290 nan 0.000 0.536 39 V N 1.231 121.129 119.914 -0.027 0.000 2.470 39 V HA 0.360 4.480 4.120 0.000 0.000 0.276 39 V C 0.557 176.628 176.094 -0.039 0.000 1.040 39 V CA 0.357 62.640 62.300 -0.028 0.000 1.008 39 V CB 1.393 33.206 31.823 -0.017 0.000 0.990 39 V HN 0.438 nan 8.190 nan 0.000 0.477 40 Q N 4.427 124.195 119.800 -0.054 0.000 2.462 40 Q HA 0.618 4.958 4.340 0.000 0.000 0.247 40 Q C -0.759 175.174 176.000 -0.110 0.000 1.044 40 Q CA -0.327 55.428 55.803 -0.079 0.000 0.803 40 Q CB 1.891 30.578 28.738 -0.086 0.000 1.190 40 Q HN 0.768 nan 8.270 nan 0.000 0.507 41 V N -1.105 118.739 119.914 -0.117 0.000 3.188 41 V HA 0.630 4.750 4.120 0.000 0.000 0.305 41 V C -2.743 173.214 176.094 -0.228 0.000 1.232 41 V CA -2.560 59.632 62.300 -0.180 0.000 1.043 41 V CB 1.835 33.603 31.823 -0.092 0.000 1.068 41 V HN 0.447 nan 8.190 nan 0.000 0.439 42 P HA 0.160 nan 4.420 nan 0.000 0.259 42 P C 1.078 178.359 177.300 -0.031 0.000 1.635 42 P CA -0.120 62.790 63.100 -0.316 0.000 1.199 42 P CB 0.611 31.850 31.700 -0.768 0.000 1.850 43 M N 1.426 121.010 119.600 -0.027 0.000 2.192 43 M HA -0.206 4.274 4.480 0.000 0.000 0.256 43 M C 1.712 178.034 176.300 0.036 0.000 1.076 43 M CA 1.818 57.125 55.300 0.012 0.000 1.075 43 M CB -1.452 31.142 32.600 -0.010 0.000 1.368 43 M HN 0.282 nan 8.290 nan 0.000 0.406 44 E N -0.937 119.280 120.200 0.028 0.000 2.331 44 E HA -0.189 4.161 4.350 0.000 0.000 0.199 44 E C 1.495 178.017 176.600 -0.131 0.000 1.008 44 E CA 1.022 57.387 56.400 -0.059 0.000 0.843 44 E CB -0.055 29.576 29.700 -0.114 0.000 0.761 44 E HN 0.550 nan 8.360 nan 0.000 0.507 45 Y N -0.500 119.784 120.300 -0.026 0.000 2.490 45 Y HA 0.240 4.790 4.550 0.000 0.000 0.285 45 Y C 0.904 176.826 175.900 0.037 0.000 1.117 45 Y CA 0.337 58.449 58.100 0.021 0.000 1.262 45 Y CB 0.058 38.545 38.460 0.045 0.000 1.043 45 Y HN -0.057 nan 8.280 nan 0.000 0.553 46 A N 1.489 124.396 122.820 0.144 0.000 2.440 46 A HA 0.410 4.730 4.320 0.000 0.000 0.251 46 A C 0.078 177.697 177.584 0.060 0.000 1.089 46 A CA -0.386 51.711 52.037 0.101 0.000 0.779 46 A CB 0.196 19.240 19.000 0.073 0.000 1.022 46 A HN 0.114 nan 8.150 nan 0.000 0.492 47 R N 2.163 122.701 120.500 0.062 0.000 2.494 47 R HA 0.314 4.654 4.340 0.000 0.000 0.305 47 R C -0.972 175.350 176.300 0.036 0.000 0.959 47 R CA -0.503 55.621 56.100 0.040 0.000 0.864 47 R CB 1.140 31.466 30.300 0.043 0.000 1.159 47 R HN 0.864 nan 8.270 nan 0.000 0.446 48 D N 1.627 122.041 120.400 0.024 0.000 2.772 48 D HA -0.167 4.473 4.640 0.000 0.000 0.233 48 D C 0.619 176.934 176.300 0.025 0.000 1.143 48 D CA 1.646 55.658 54.000 0.021 0.000 0.700 48 D CB -0.756 40.056 40.800 0.021 0.000 1.076 48 D HN 1.060 nan 8.370 nan 0.000 0.430 49 G N 0.062 108.877 108.800 0.026 0.000 2.198 49 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 49 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 49 G C 0.085 175.007 174.900 0.037 0.000 1.025 49 G CA 0.901 46.017 45.100 0.027 0.000 0.769 49 G HN 0.534 nan 8.290 nan 0.000 0.507 50 Q N -1.395 118.434 119.800 0.049 0.000 2.435 50 Q HA 0.756 5.096 4.340 0.000 0.000 0.282 50 Q C -0.881 175.172 176.000 0.087 0.000 1.020 50 Q CA -0.858 54.983 55.803 0.065 0.000 0.820 50 Q CB 2.871 31.647 28.738 0.063 0.000 1.436 50 Q HN 0.395 nan 8.270 nan 0.000 0.395 51 I N 0.628 121.264 120.570 0.108 0.000 2.827 51 I HA 0.557 4.727 4.170 0.000 0.000 0.298 51 I C -1.514 174.701 176.117 0.162 0.000 1.235 51 I CA -1.016 60.371 61.300 0.144 0.000 1.021 51 I CB 2.244 40.335 38.000 0.151 0.000 1.259 51 I HN 0.435 nan 8.210 nan 0.000 0.427 52 V N 6.647 126.674 119.914 0.189 0.000 2.769 52 V HA 0.615 4.735 4.120 0.000 0.000 0.312 52 V C -0.567 175.635 176.094 0.180 0.000 1.058 52 V CA -0.573 61.850 62.300 0.206 0.000 0.952 52 V CB 1.957 33.935 31.823 0.258 0.000 1.019 52 V HN 0.484 nan 8.190 nan 0.000 0.445 53 L N 2.594 123.886 121.223 0.116 0.000 2.455 53 L HA 0.514 4.854 4.340 0.000 0.000 0.264 53 L C -0.616 176.105 176.870 -0.248 0.000 0.968 53 L CA -0.591 54.259 54.840 0.016 0.000 0.827 53 L CB 2.161 44.300 42.059 0.134 0.000 1.317 53 L HN 0.548 nan 8.230 nan 0.000 0.407 54 N N 3.848 122.303 118.700 -0.408 0.000 2.408 54 N HA 0.291 5.031 4.740 0.000 0.000 0.257 54 N C -0.017 175.221 175.510 -0.454 0.000 1.064 54 N CA -0.272 52.351 53.050 -0.711 0.000 0.952 54 N CB 1.114 39.233 38.487 -0.614 0.000 1.093 54 N HN 0.713 nan 8.380 nan 0.000 0.490 55 I N 0.774 121.106 120.570 -0.397 0.000 3.816 55 I HA 0.477 4.647 4.170 0.000 0.000 0.334 55 I C 0.446 176.509 176.117 -0.090 0.000 1.551 55 I CA -0.845 60.235 61.300 -0.367 0.000 1.153 55 I CB 0.343 38.084 38.000 -0.433 0.000 1.197 55 I HN 0.222 nan 8.210 nan 0.000 0.439 56 A N 2.835 125.568 122.820 -0.145 0.000 2.386 56 A HA 0.417 4.737 4.320 0.000 0.000 0.246 56 A C -0.978 176.571 177.584 -0.057 0.000 1.089 56 A CA -0.941 51.031 52.037 -0.108 0.000 0.790 56 A CB -0.351 18.566 19.000 -0.138 0.000 1.042 56 A HN 0.346 nan 8.150 nan 0.000 0.497 57 P HA -0.202 nan 4.420 nan 0.000 0.219 57 P C 0.934 178.218 177.300 -0.027 0.000 1.146 57 P CA 1.518 64.614 63.100 -0.007 0.000 0.808 57 P CB 0.024 31.717 31.700 -0.013 0.000 0.779 58 R N -0.891 119.580 120.500 -0.048 0.000 2.334 58 R HA 0.428 4.768 4.340 0.000 0.000 0.216 58 R C 1.600 177.868 176.300 -0.053 0.000 0.905 58 R CA 0.577 56.651 56.100 -0.043 0.000 1.064 58 R CB -0.241 30.034 30.300 -0.041 0.000 1.046 58 R HN -0.026 nan 8.270 nan 0.000 0.508 59 A N 0.717 123.491 122.820 -0.076 0.000 2.343 59 A HA 0.354 4.674 4.320 0.000 0.000 0.223 59 A C 0.237 177.766 177.584 -0.092 0.000 1.214 59 A CA -0.058 51.920 52.037 -0.098 0.000 0.900 59 A CB 0.809 19.727 19.000 -0.137 0.000 0.942 59 A HN 0.087 nan 8.150 nan 0.000 0.507 60 V N -0.848 119.026 119.914 -0.067 0.000 3.001 60 V HA 0.719 4.838 4.120 0.000 0.000 0.314 60 V C 0.203 176.317 176.094 0.033 0.000 1.099 60 V CA -0.241 62.054 62.300 -0.008 0.000 0.989 60 V CB 2.013 33.756 31.823 -0.134 0.000 1.040 60 V HN 0.348 nan 8.190 nan 0.000 0.434 61 G N 0.600 109.460 108.800 0.099 0.000 2.530 61 G HA2 0.544 4.504 3.960 0.000 0.000 0.316 61 G HA3 0.544 4.504 3.960 0.000 0.000 0.316 61 G C -0.322 174.636 174.900 0.097 0.000 1.298 61 G CA -0.552 44.591 45.100 0.071 0.000 0.948 61 G HN 0.870 nan 8.290 nan 0.000 0.486 62 N N -0.400 118.337 118.700 0.061 0.000 2.738 62 N HA -0.155 4.585 4.740 0.000 0.000 0.249 62 N C 0.374 175.930 175.510 0.077 0.000 1.047 62 N CA 0.234 53.317 53.050 0.055 0.000 0.707 62 N CB -0.796 37.719 38.487 0.046 0.000 0.937 62 N HN 0.547 nan 8.380 nan 0.000 0.545 63 L N 0.462 121.718 121.223 0.055 0.000 2.559 63 L HA 0.112 4.452 4.340 0.000 0.000 0.282 63 L C 0.546 177.406 176.870 -0.016 0.000 1.232 63 L CA 1.167 56.012 54.840 0.009 0.000 0.885 63 L CB 0.536 42.528 42.059 -0.111 0.000 1.131 63 L HN 0.458 nan 8.230 nan 0.000 0.498 64 E N 5.291 125.485 120.200 -0.010 0.000 2.302 64 E HA 0.297 4.647 4.350 0.000 0.000 0.263 64 E C -1.400 175.161 176.600 -0.064 0.000 0.897 64 E CA -0.522 55.858 56.400 -0.033 0.000 0.809 64 E CB 1.077 30.778 29.700 0.002 0.000 1.270 64 E HN 0.709 nan 8.360 nan 0.000 0.410 65 L N 4.106 125.256 121.223 -0.121 0.000 2.475 65 L HA 0.514 4.854 4.340 0.000 0.000 0.253 65 L C 0.322 177.118 176.870 -0.123 0.000 1.137 65 L CA -0.472 54.285 54.840 -0.139 0.000 1.058 65 L CB 0.593 42.527 42.059 -0.208 0.000 1.382 65 L HN 0.489 nan 8.230 nan 0.000 0.416 66 A N 1.647 124.413 122.820 -0.089 0.000 2.287 66 A HA 0.285 4.605 4.320 0.000 0.000 0.273 66 A C 0.806 178.328 177.584 -0.103 0.000 1.091 66 A CA -0.382 51.603 52.037 -0.086 0.000 0.817 66 A CB 0.337 19.307 19.000 -0.050 0.000 1.069 66 A HN 0.752 nan 8.150 nan 0.000 0.492 67 N N -0.408 118.231 118.700 -0.102 0.000 2.494 67 N HA -0.105 4.635 4.740 0.000 0.000 0.182 67 N C 0.283 175.786 175.510 -0.011 0.000 1.076 67 N CA 0.967 53.967 53.050 -0.084 0.000 0.908 67 N CB 0.149 38.600 38.487 -0.060 0.000 0.967 67 N HN 0.809 nan 8.380 nan 0.000 0.449 68 D N 0.140 120.531 120.400 -0.016 0.000 2.380 68 D HA -0.028 4.612 4.640 0.000 0.000 0.212 68 D C 0.305 176.587 176.300 -0.030 0.000 1.021 68 D CA 0.459 54.459 54.000 0.000 0.000 0.884 68 D CB 0.150 40.955 40.800 0.007 0.000 1.001 68 D HN 0.477 nan 8.370 nan 0.000 0.506 69 E N -1.023 119.155 120.200 -0.038 0.000 2.388 69 E HA 0.415 4.765 4.350 0.000 0.000 0.281 69 E C -1.775 174.812 176.600 -0.021 0.000 1.046 69 E CA -1.066 55.313 56.400 -0.035 0.000 0.825 69 E CB 1.374 31.058 29.700 -0.027 0.000 1.243 69 E HN -0.167 nan 8.360 nan 0.000 0.438 70 V N 1.883 121.803 119.914 0.009 0.000 2.370 70 V HA 0.520 4.640 4.120 0.000 0.000 0.279 70 V C -0.184 175.992 176.094 0.136 0.000 1.029 70 V CA -0.404 61.934 62.300 0.064 0.000 0.870 70 V CB 0.888 32.765 31.823 0.089 0.000 0.984 70 V HN 0.560 nan 8.190 nan 0.000 0.451 71 R N 4.694 125.282 120.500 0.146 0.000 2.750 71 R HA 0.894 5.234 4.340 0.000 0.000 0.281 71 R C -1.123 175.329 176.300 0.253 0.000 0.972 71 R CA -0.500 55.655 56.100 0.092 0.000 0.912 71 R CB 2.390 32.695 30.300 0.009 0.000 1.187 71 R HN 0.723 nan 8.270 nan 0.000 0.464 72 F N -1.907 118.029 119.950 -0.023 0.000 2.944 72 F HA 0.391 4.918 4.527 0.000 0.000 0.324 72 F C -1.960 173.836 175.800 -0.006 0.000 1.151 72 F CA -1.377 56.608 58.000 -0.024 0.000 0.883 72 F CB 1.198 40.175 39.000 -0.038 0.000 1.341 72 F HN 0.206 nan 8.300 nan 0.000 0.456 73 N N 1.476 120.264 118.700 0.146 0.000 2.483 73 N HA 0.677 5.417 4.740 0.000 0.000 0.267 73 N C -0.594 175.002 175.510 0.142 0.000 0.998 73 N CA -0.220 52.846 53.050 0.026 0.000 0.918 73 N CB 2.028 40.529 38.487 0.022 0.000 1.215 73 N HN 1.002 nan 8.380 nan 0.000 0.500 74 A N 2.490 125.354 122.820 0.074 0.000 2.806 74 A HA 0.743 5.063 4.320 0.000 0.000 0.254 74 A C -0.110 177.326 177.584 -0.247 0.000 1.437 74 A CA -0.419 51.575 52.037 -0.071 0.000 0.903 74 A CB 0.999 19.871 19.000 -0.213 0.000 1.609 74 A HN 0.593 nan 8.150 nan 0.000 0.505 75 R N -1.095 119.088 120.500 -0.528 0.000 2.515 75 R HA 0.456 4.796 4.340 0.000 0.000 0.291 75 R C -2.218 173.725 176.300 -0.594 0.000 1.046 75 R CA -0.096 55.791 56.100 -0.355 0.000 0.914 75 R CB 1.501 31.703 30.300 -0.163 0.000 1.191 75 R HN 0.509 nan 8.270 nan 0.000 0.435 76 F N 1.017 120.891 119.950 -0.126 0.000 2.375 76 F HA 0.362 4.889 4.527 0.000 0.000 0.361 76 F C 1.236 177.025 175.800 -0.018 0.000 1.117 76 F CA -0.823 57.050 58.000 -0.212 0.000 1.037 76 F CB 2.066 40.723 39.000 -0.571 0.000 1.192 76 F HN 0.828 nan 8.300 nan 0.000 0.452 77 G N 1.807 110.711 108.800 0.174 0.000 2.323 77 G HA2 0.071 4.031 3.960 0.000 0.000 0.292 77 G HA3 0.071 4.031 3.960 0.000 0.000 0.292 77 G C 1.155 176.119 174.900 0.107 0.000 1.040 77 G CA 0.555 45.759 45.100 0.174 0.000 0.942 77 G HN 1.797 nan 8.290 nan 0.000 0.506 78 G N -1.514 107.319 108.800 0.054 0.000 2.267 78 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 78 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 78 G C 0.520 175.446 174.900 0.042 0.000 0.998 78 G CA 0.547 45.668 45.100 0.034 0.000 0.620 78 G HN 1.407 nan 8.290 nan 0.000 0.529 79 I N 3.793 124.411 120.570 0.080 0.000 2.352 79 I HA 0.297 4.467 4.170 0.000 0.000 0.290 79 I C -1.693 174.484 176.117 0.100 0.000 1.036 79 I CA -2.201 59.153 61.300 0.089 0.000 1.336 79 I CB 1.317 39.383 38.000 0.111 0.000 1.407 79 I HN -0.064 nan 8.210 nan 0.000 0.497 80 P HA 0.140 nan 4.420 nan 0.000 0.276 80 P C -0.858 176.491 177.300 0.082 0.000 1.264 80 P CA -0.227 62.905 63.100 0.053 0.000 0.769 80 P CB 0.796 32.511 31.700 0.025 0.000 0.840 81 R N 2.816 123.399 120.500 0.139 0.000 2.621 81 R HA 0.251 4.591 4.340 0.000 0.000 0.284 81 R C -0.517 175.821 176.300 0.063 0.000 0.998 81 R CA -0.733 55.437 56.100 0.116 0.000 0.895 81 R CB 1.920 32.296 30.300 0.126 0.000 1.195 81 R HN 0.437 nan 8.270 nan 0.000 0.450 82 Q N 2.737 122.514 119.800 -0.038 0.000 2.373 82 Q HA 0.318 4.658 4.340 0.000 0.000 0.255 82 Q C -1.281 174.584 176.000 -0.225 0.000 0.980 82 Q CA -0.283 55.441 55.803 -0.131 0.000 0.882 82 Q CB 1.275 29.952 28.738 -0.101 0.000 1.249 82 Q HN 0.390 nan 8.270 nan 0.000 0.438 83 V N 2.682 122.317 119.914 -0.465 0.000 2.656 83 V HA 0.500 4.620 4.120 0.000 0.000 0.307 83 V C -0.817 175.015 176.094 -0.435 0.000 1.051 83 V CA -0.698 61.274 62.300 -0.546 0.000 0.893 83 V CB 1.927 33.122 31.823 -1.047 0.000 0.999 83 V HN 0.774 nan 8.190 nan 0.000 0.426 84 S N 3.338 118.905 115.700 -0.222 0.000 2.647 84 S HA 0.820 5.290 4.470 0.000 0.000 0.300 84 S C -1.289 173.277 174.600 -0.057 0.000 1.129 84 S CA -0.384 57.747 58.200 -0.115 0.000 1.029 84 S CB 1.428 64.575 63.200 -0.090 0.000 1.007 84 S HN 0.523 nan 8.310 nan 0.000 0.484 85 V N 6.654 126.562 119.914 -0.010 0.000 2.623 85 V HA 0.506 4.626 4.120 0.000 0.000 0.304 85 V C -2.568 173.513 176.094 -0.023 0.000 1.054 85 V CA -2.007 60.293 62.300 0.000 0.000 0.882 85 V CB 2.106 33.960 31.823 0.051 0.000 1.002 85 V HN 0.688 nan 8.190 nan 0.000 0.424 86 P HA 0.189 nan 4.420 nan 0.000 0.271 86 P C 0.899 178.103 177.300 -0.160 0.000 1.216 86 P CA -0.257 62.788 63.100 -0.091 0.000 0.771 86 P CB 0.682 32.329 31.700 -0.089 0.000 0.864 87 L N 2.471 123.565 121.223 -0.215 0.000 2.187 87 L HA -0.212 4.128 4.340 0.000 0.000 0.213 87 L C 2.070 178.554 176.870 -0.644 0.000 1.100 87 L CA 2.043 56.684 54.840 -0.332 0.000 0.765 87 L CB -1.588 40.321 42.059 -0.249 0.000 0.904 87 L HN 0.423 nan 8.230 nan 0.000 0.437 88 A N -0.247 122.095 122.820 -0.796 0.000 1.933 88 A HA -0.134 4.186 4.320 0.000 0.000 0.218 88 A C 2.447 179.837 177.584 -0.324 0.000 1.175 88 A CA 1.635 53.181 52.037 -0.818 0.000 0.628 88 A CB -0.402 18.343 19.000 -0.424 0.000 0.814 88 A HN 0.413 nan 8.150 nan 0.000 0.444 89 A N -0.608 122.094 122.820 -0.198 0.000 2.067 89 A HA 0.297 4.617 4.320 0.000 0.000 0.217 89 A C 0.956 178.532 177.584 -0.013 0.000 1.156 89 A CA 0.572 52.566 52.037 -0.071 0.000 0.683 89 A CB -0.539 18.436 19.000 -0.042 0.000 0.808 89 A HN 0.312 nan 8.150 nan 0.000 0.455 90 V N 1.975 121.876 119.914 -0.022 0.000 2.421 90 V HA 0.008 4.128 4.120 0.000 0.000 0.271 90 V C 1.177 177.392 176.094 0.201 0.000 1.031 90 V CA -0.059 62.298 62.300 0.094 0.000 1.032 90 V CB 0.520 32.400 31.823 0.095 0.000 1.009 90 V HN 0.349 nan 8.190 nan 0.000 0.477 91 L N 4.412 125.743 121.223 0.181 0.000 2.253 91 L HA 0.500 4.840 4.340 0.000 0.000 0.205 91 L C 0.967 177.901 176.870 0.106 0.000 1.078 91 L CA 1.219 56.156 54.840 0.162 0.000 0.805 91 L CB -0.937 41.175 42.059 0.089 0.000 0.963 91 L HN 0.803 nan 8.230 nan 0.000 0.459 92 A N -1.180 121.690 122.820 0.083 0.000 2.599 92 A HA 0.676 4.996 4.320 0.000 0.000 0.290 92 A C -1.540 176.065 177.584 0.035 0.000 1.101 92 A CA -0.343 51.633 52.037 -0.102 0.000 0.674 92 A CB 1.562 20.519 19.000 -0.071 0.000 1.277 92 A HN -0.059 nan 8.150 nan 0.000 0.419 93 I N 0.606 121.139 120.570 -0.061 0.000 2.686 93 I HA 0.812 4.982 4.170 0.000 0.000 0.295 93 I C -1.635 174.586 176.117 0.173 0.000 1.114 93 I CA -0.820 60.528 61.300 0.080 0.000 1.038 93 I CB 2.073 40.146 38.000 0.121 0.000 1.238 93 I HN 1.041 nan 8.210 nan 0.000 0.420 94 Y N 4.947 125.297 120.300 0.083 0.000 2.702 94 Y HA 0.734 5.284 4.550 -0.000 0.000 0.336 94 Y C -1.234 174.710 175.900 0.074 0.000 1.203 94 Y CA -1.163 56.985 58.100 0.079 0.000 1.072 94 Y CB 0.358 38.830 38.460 0.019 0.000 1.327 94 Y HN 0.636 nan 8.280 nan 0.000 0.456 95 A N 3.394 126.290 122.820 0.127 0.000 2.440 95 A HA 0.375 4.695 4.320 0.000 0.000 0.251 95 A C 1.359 178.933 177.584 -0.017 0.000 1.089 95 A CA 0.006 52.036 52.037 -0.012 0.000 0.779 95 A CB 0.562 19.563 19.000 0.001 0.000 1.022 95 A HN 0.991 nan 8.150 nan 0.000 0.492 96 R N 1.308 121.673 120.500 -0.226 0.000 2.082 96 R HA -0.167 4.173 4.340 0.000 0.000 0.234 96 R C 1.538 177.794 176.300 -0.073 0.000 1.136 96 R CA 2.102 58.005 56.100 -0.329 0.000 0.935 96 R CB -0.293 29.792 30.300 -0.358 0.000 0.842 96 R HN 0.943 nan 8.270 nan 0.000 0.430 97 E N 1.613 121.779 120.200 -0.057 0.000 3.744 97 E HA -0.210 4.140 4.350 0.000 0.000 0.519 97 E C 1.384 177.985 176.600 0.003 0.000 0.605 97 E CA 1.285 57.668 56.400 -0.027 0.000 3.302 97 E CB -1.308 28.369 29.700 -0.040 0.000 1.647 97 E HN 0.530 nan 8.360 nan 0.000 0.425 98 N N 0.894 119.590 118.700 -0.005 0.000 2.187 98 N HA -0.186 4.554 4.740 0.000 0.000 0.194 98 N C 1.324 176.859 175.510 0.042 0.000 1.002 98 N CA 2.449 55.505 53.050 0.009 0.000 0.882 98 N CB -0.722 37.763 38.487 -0.003 0.000 1.003 98 N HN 0.774 nan 8.380 nan 0.000 0.443 99 G N -1.660 107.196 108.800 0.094 0.000 2.137 99 G HA2 -0.117 3.843 3.960 0.000 0.000 0.237 99 G HA3 -0.117 3.843 3.960 0.000 0.000 0.237 99 G C 0.133 175.135 174.900 0.171 0.000 1.002 99 G CA 0.256 45.458 45.100 0.170 0.000 0.702 99 G HN 0.907 nan 8.290 nan 0.000 0.515 100 A N -0.741 122.186 122.820 0.178 0.000 2.322 100 A HA 1.008 5.328 4.320 0.000 0.000 0.269 100 A C 1.119 178.921 177.584 0.364 0.000 1.094 100 A CA 1.044 53.233 52.037 0.253 0.000 0.807 100 A CB 1.196 20.362 19.000 0.276 0.000 1.047 100 A HN 2.273 nan 8.150 nan 0.000 0.487 101 G N -1.186 107.852 108.800 0.396 0.000 2.455 101 G HA2 0.519 4.479 3.960 0.000 0.000 0.223 101 G HA3 0.519 4.479 3.960 0.000 0.000 0.223 101 G C -0.566 174.325 174.900 -0.016 0.000 1.226 101 G CA 0.413 45.715 45.100 0.337 0.000 0.948 101 G HN 1.594 nan 8.290 nan 0.000 0.478 102 T N -0.631 113.684 114.554 -0.400 0.000 2.942 102 T HA 0.576 4.926 4.350 0.000 0.000 0.327 102 T C -1.058 173.241 174.700 -0.668 0.000 1.360 102 T CA -0.137 61.608 62.100 -0.591 0.000 1.055 102 T CB 1.481 69.719 68.868 -1.051 0.000 1.261 102 T HN 0.906 nan 8.240 nan 0.000 0.485 103 M N 3.693 123.025 119.600 -0.446 0.000 2.277 103 M HA 0.675 5.155 4.480 0.000 0.000 0.350 103 M C -1.382 174.697 176.300 -0.368 0.000 1.180 103 M CA -0.447 54.636 55.300 -0.362 0.000 1.103 103 M CB 0.509 33.014 32.600 -0.158 0.000 1.577 103 M HN 0.520 nan 8.290 nan 0.000 0.459 104 F N 3.171 123.102 119.950 -0.031 0.000 2.411 104 F HA 0.315 4.842 4.527 -0.000 0.000 0.350 104 F C 0.498 176.315 175.800 0.028 0.000 1.114 104 F CA -0.553 57.445 58.000 -0.003 0.000 1.135 104 F CB 0.456 39.472 39.000 0.027 0.000 1.120 104 F HN 0.555 nan 8.300 nan 0.000 0.495 105 E N 4.290 124.633 120.200 0.239 0.000 2.415 105 E HA 0.103 4.453 4.350 0.000 0.000 0.262 105 E C -2.108 174.586 176.600 0.155 0.000 1.038 105 E CA -1.494 54.994 56.400 0.147 0.000 0.921 105 E CB 0.146 29.911 29.700 0.108 0.000 0.950 105 E HN 0.296 nan 8.360 nan 0.000 0.438 106 P HA 0.044 nan 4.420 nan 0.000 0.269 106 P C -0.962 176.379 177.300 0.068 0.000 1.215 106 P CA 0.378 63.548 63.100 0.118 0.000 0.780 106 P CB 0.603 32.354 31.700 0.085 0.000 0.898 107 E N 0.331 120.552 120.200 0.034 0.000 2.292 107 E HA 0.381 4.731 4.350 0.000 0.000 0.272 107 E C 0.408 176.903 176.600 -0.176 0.000 0.881 107 E CA -0.791 55.536 56.400 -0.122 0.000 0.754 107 E CB 1.825 31.354 29.700 -0.285 0.000 1.201 107 E HN 0.312 nan 8.360 nan 0.000 0.425 108 A N 2.335 125.072 122.820 -0.139 0.000 2.093 108 A HA -0.247 4.073 4.320 0.000 0.000 0.222 108 A C 1.958 179.460 177.584 -0.137 0.000 1.162 108 A CA 2.314 54.289 52.037 -0.104 0.000 0.655 108 A CB -0.454 18.499 19.000 -0.079 0.000 0.805 108 A HN 0.626 nan 8.150 nan 0.000 0.461 109 A N -1.629 121.011 122.820 -0.300 0.000 2.014 109 A HA 0.069 4.389 4.320 0.000 0.000 0.218 109 A C 1.207 178.747 177.584 -0.074 0.000 1.163 109 A CA 0.610 52.485 52.037 -0.269 0.000 0.652 109 A CB -0.456 18.285 19.000 -0.432 0.000 0.808 109 A HN 0.647 nan 8.150 nan 0.000 0.449 110 Y N 0.817 121.121 120.300 0.007 0.000 2.928 110 Y HA 0.348 4.898 4.550 0.000 0.000 0.390 110 Y C -0.057 175.850 175.900 0.012 0.000 1.101 110 Y CA -0.849 57.256 58.100 0.009 0.000 1.777 110 Y CB -0.459 38.007 38.460 0.011 0.000 1.720 110 Y HN 0.319 nan 8.280 nan 0.000 0.484 111 D N 0.000 120.475 120.400 0.125 0.000 6.856 111 D HA 0.000 4.640 4.640 0.000 0.000 0.175 111 D CA 0.000 54.045 54.000 0.075 0.000 0.868 111 D CB 0.000 40.846 40.800 0.076 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683