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 2c9w_1_B DATA FIRST_RESID 2 DATA SEQUENCE DVFLMIRRHK TTIFTDAKES STVFELKRIV EGILKRPPDE QRLYKDDQLL DATA SEQUENCE DDGKTLGECG FTSQTARPQA PATVGLAFRA DDTFEALCIE PFSSPPELPD DATA SEQUENCE VMK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.176 176.300 -0.206 0.000 2.045 2 D CA 0.000 53.882 54.000 -0.197 0.000 0.868 2 D CB 0.000 40.577 40.800 -0.371 0.000 0.688 3 V N 1.707 121.421 119.914 -0.335 0.000 2.604 3 V HA 0.662 4.783 4.120 0.001 0.000 0.305 3 V C -1.203 174.650 176.094 -0.401 0.000 1.043 3 V CA -0.480 61.711 62.300 -0.182 0.000 0.888 3 V CB 1.264 33.062 31.823 -0.040 0.000 0.995 3 V HN 0.428 nan 8.190 nan 0.000 0.429 4 F N 6.618 126.582 119.950 0.023 0.000 2.427 4 F HA 0.678 5.205 4.527 0.001 0.000 0.346 4 F C 0.026 175.821 175.800 -0.009 0.000 1.120 4 F CA -0.453 57.560 58.000 0.022 0.000 1.033 4 F CB 1.498 40.533 39.000 0.059 0.000 1.126 4 F HN 0.177 nan 8.300 nan 0.000 0.462 5 L N 3.827 125.091 121.223 0.068 0.000 2.354 5 L HA 0.628 4.968 4.340 0.001 0.000 0.264 5 L C -0.687 176.095 176.870 -0.146 0.000 1.008 5 L CA -0.890 53.900 54.840 -0.082 0.000 0.819 5 L CB 2.427 44.356 42.059 -0.218 0.000 1.339 5 L HN 0.549 nan 8.230 nan 0.000 0.420 6 M N 3.368 122.833 119.600 -0.224 0.000 2.125 6 M HA 0.491 4.972 4.480 0.001 0.000 0.321 6 M C -0.996 175.165 176.300 -0.232 0.000 0.983 6 M CA -0.351 54.719 55.300 -0.383 0.000 0.934 6 M CB 1.835 34.190 32.600 -0.409 0.000 1.542 6 M HN 0.385 nan 8.290 nan 0.000 0.424 7 I N 4.346 124.795 120.570 -0.202 0.000 2.315 7 I HA 0.389 4.559 4.170 0.001 0.000 0.291 7 I C -0.085 175.966 176.117 -0.110 0.000 1.006 7 I CA -0.428 60.792 61.300 -0.133 0.000 1.265 7 I CB 0.630 38.567 38.000 -0.105 0.000 1.387 7 I HN 0.580 nan 8.210 nan 0.000 0.475 8 R N 6.379 126.821 120.500 -0.096 0.000 2.513 8 R HA 0.649 4.990 4.340 0.001 0.000 0.301 8 R C -0.710 175.536 176.300 -0.089 0.000 0.968 8 R CA -0.904 55.144 56.100 -0.086 0.000 0.872 8 R CB 2.864 33.101 30.300 -0.105 0.000 1.177 8 R HN 0.577 nan 8.270 nan 0.000 0.444 9 R N 2.603 123.054 120.500 -0.081 0.000 2.533 9 R HA 0.271 4.612 4.340 0.001 0.000 0.288 9 R C -0.048 176.283 176.300 0.053 0.000 1.039 9 R CA -0.309 55.740 56.100 -0.085 0.000 0.909 9 R CB 0.860 30.975 30.300 -0.308 0.000 1.195 9 R HN 0.930 nan 8.270 nan 0.000 0.438 10 H N 2.213 121.225 119.070 -0.098 0.000 1.452 10 H HA -0.299 4.257 4.556 0.001 0.000 0.090 10 H C -0.185 175.121 175.328 -0.037 0.000 0.740 10 H CA 1.983 57.996 56.048 -0.057 0.000 1.901 10 H CB -0.449 29.295 29.762 -0.030 0.000 2.257 10 H HN 0.559 nan 8.280 nan 0.000 0.961 11 K N 1.460 121.958 120.400 0.162 0.000 2.514 11 K HA 0.218 4.539 4.320 0.001 0.000 0.207 11 K C -0.645 176.026 176.600 0.119 0.000 1.035 11 K CA 0.084 56.440 56.287 0.114 0.000 1.113 11 K CB 1.049 33.612 32.500 0.106 0.000 0.846 11 K HN 0.181 nan 8.250 nan 0.000 0.491 12 T N 0.784 115.395 114.554 0.095 0.000 2.824 12 T HA 0.312 4.663 4.350 0.001 0.000 0.280 12 T C -0.329 174.416 174.700 0.074 0.000 0.995 12 T CA -0.304 61.847 62.100 0.085 0.000 1.009 12 T CB 1.856 70.756 68.868 0.053 0.000 0.955 12 T HN -0.121 nan 8.240 nan 0.000 0.452 13 T N 3.256 117.875 114.554 0.108 0.000 2.937 13 T HA 0.501 4.851 4.350 0.001 0.000 0.297 13 T C -0.366 174.376 174.700 0.069 0.000 0.991 13 T CA -0.480 61.662 62.100 0.070 0.000 0.990 13 T CB 0.591 69.566 68.868 0.179 0.000 0.991 13 T HN 0.425 nan 8.240 nan 0.000 0.440 14 I N 3.354 123.910 120.570 -0.024 0.000 2.321 14 I HA 0.406 4.577 4.170 0.001 0.000 0.291 14 I C -0.638 175.432 176.117 -0.079 0.000 0.998 14 I CA -0.721 60.594 61.300 0.025 0.000 1.227 14 I CB 0.916 38.922 38.000 0.011 0.000 1.368 14 I HN 0.541 nan 8.210 nan 0.000 0.466 15 F N 4.675 124.652 119.950 0.044 0.000 2.424 15 F HA 0.444 4.971 4.527 0.001 0.000 0.356 15 F C 0.705 176.532 175.800 0.046 0.000 1.110 15 F CA 0.119 58.152 58.000 0.054 0.000 1.161 15 F CB 1.363 40.398 39.000 0.060 0.000 1.115 15 F HN 0.358 nan 8.300 nan 0.000 0.507 16 T N 2.856 117.490 114.554 0.133 0.000 2.821 16 T HA 0.317 4.668 4.350 0.001 0.000 0.306 16 T C -1.767 172.942 174.700 0.014 0.000 1.313 16 T CA -0.838 61.306 62.100 0.074 0.000 1.012 16 T CB 1.348 70.220 68.868 0.005 0.000 1.298 16 T HN 0.683 nan 8.240 nan 0.000 0.502 17 D N 0.679 121.033 120.400 -0.077 0.000 2.419 17 D HA 0.755 5.396 4.640 0.001 0.000 0.234 17 D C -0.850 175.300 176.300 -0.250 0.000 1.014 17 D CA -0.788 53.026 54.000 -0.309 0.000 0.919 17 D CB 2.292 42.723 40.800 -0.615 0.000 1.366 17 D HN 0.799 nan 8.370 nan 0.000 0.490 18 A N 0.556 123.199 122.820 -0.295 0.000 2.610 18 A HA 0.474 4.795 4.320 0.001 0.000 0.291 18 A C -1.043 176.436 177.584 -0.176 0.000 1.086 18 A CA -0.979 50.946 52.037 -0.187 0.000 0.677 18 A CB 1.521 20.434 19.000 -0.144 0.000 1.278 18 A HN 0.376 nan 8.150 nan 0.000 0.414 19 K N 0.978 121.314 120.400 -0.105 0.000 2.326 19 K HA 0.120 4.441 4.320 0.001 0.000 0.275 19 K C 0.868 177.444 176.600 -0.041 0.000 1.018 19 K CA -0.095 56.151 56.287 -0.069 0.000 0.962 19 K CB 1.057 33.535 32.500 -0.037 0.000 0.953 19 K HN 0.903 nan 8.250 nan 0.000 0.475 20 E N 1.305 121.494 120.200 -0.018 0.000 2.171 20 E HA -0.218 4.132 4.350 0.001 0.000 0.197 20 E C 1.138 177.753 176.600 0.025 0.000 0.997 20 E CA 1.722 58.134 56.400 0.021 0.000 0.810 20 E CB 0.257 29.976 29.700 0.032 0.000 0.738 20 E HN 0.638 nan 8.360 nan 0.000 0.467 21 S N -0.165 115.542 115.700 0.012 0.000 2.527 21 S HA -0.019 4.452 4.470 0.001 0.000 0.222 21 S C 0.996 175.605 174.600 0.015 0.000 0.985 21 S CA 0.148 58.356 58.200 0.015 0.000 0.921 21 S CB -0.033 63.173 63.200 0.010 0.000 0.772 21 S HN 0.195 nan 8.310 nan 0.000 0.529 22 S N 2.185 117.890 115.700 0.008 0.000 2.593 22 S HA 0.463 4.934 4.470 0.001 0.000 0.269 22 S C 0.347 174.963 174.600 0.028 0.000 1.334 22 S CA -0.224 57.983 58.200 0.012 0.000 1.015 22 S CB 0.526 63.721 63.200 -0.009 0.000 0.912 22 S HN 0.569 nan 8.310 nan 0.000 0.541 23 T N -1.556 113.025 114.554 0.046 0.000 2.912 23 T HA 0.427 4.778 4.350 0.001 0.000 0.280 23 T C 1.280 176.020 174.700 0.066 0.000 0.989 23 T CA -0.762 61.378 62.100 0.067 0.000 0.995 23 T CB 0.826 69.750 68.868 0.094 0.000 1.077 23 T HN 0.362 nan 8.240 nan 0.000 0.531 24 V N 0.455 120.415 119.914 0.077 0.000 2.332 24 V HA -0.098 4.023 4.120 0.001 0.000 0.248 24 V C 2.078 178.212 176.094 0.068 0.000 1.055 24 V CA 2.030 64.364 62.300 0.057 0.000 1.038 24 V CB -1.203 30.655 31.823 0.058 0.000 0.651 24 V HN 0.861 nan 8.190 nan 0.000 0.450 25 F N 1.127 121.071 119.950 -0.011 0.000 2.102 25 F HA -0.192 4.336 4.527 0.001 0.000 0.298 25 F C 2.442 178.239 175.800 -0.006 0.000 1.105 25 F CA 2.150 60.147 58.000 -0.006 0.000 1.239 25 F CB -0.257 38.741 39.000 -0.004 0.000 0.991 25 F HN 0.204 nan 8.300 nan 0.000 0.474 26 E N -0.168 120.089 120.200 0.096 0.000 2.160 26 E HA -0.252 4.099 4.350 0.001 0.000 0.195 26 E C 2.069 178.617 176.600 -0.087 0.000 0.991 26 E CA 1.276 57.678 56.400 0.003 0.000 0.810 26 E CB -0.383 29.347 29.700 0.050 0.000 0.742 26 E HN 0.353 nan 8.360 nan 0.000 0.466 27 L N 1.487 122.662 121.223 -0.081 0.000 2.093 27 L HA -0.142 4.198 4.340 0.001 0.000 0.208 27 L C 1.810 178.606 176.870 -0.124 0.000 1.085 27 L CA 1.730 56.511 54.840 -0.099 0.000 0.755 27 L CB -0.092 41.908 42.059 -0.099 0.000 0.904 27 L HN -0.104 nan 8.230 nan 0.000 0.435 28 K N -1.011 119.283 120.400 -0.177 0.000 2.147 28 K HA -0.126 4.195 4.320 0.001 0.000 0.205 28 K C 2.135 178.593 176.600 -0.237 0.000 1.049 28 K CA 1.016 57.180 56.287 -0.206 0.000 0.936 28 K CB -0.132 32.192 32.500 -0.293 0.000 0.722 28 K HN 0.280 nan 8.250 nan 0.000 0.446 29 R N 0.573 120.886 120.500 -0.313 0.000 2.092 29 R HA -0.052 4.288 4.340 0.001 0.000 0.231 29 R C 2.197 178.428 176.300 -0.116 0.000 1.119 29 R CA 0.888 56.850 56.100 -0.229 0.000 0.970 29 R CB -0.315 29.864 30.300 -0.200 0.000 0.864 29 R HN 0.193 nan 8.270 nan 0.000 0.440 30 I N 0.561 121.073 120.570 -0.096 0.000 2.179 30 I HA -0.200 3.971 4.170 0.001 0.000 0.242 30 I C 2.495 178.589 176.117 -0.037 0.000 1.088 30 I CA 1.153 62.419 61.300 -0.057 0.000 1.357 30 I CB -1.139 36.827 38.000 -0.056 0.000 1.051 30 I HN -0.105 nan 8.210 nan 0.000 0.409 31 V N 0.941 120.833 119.914 -0.035 0.000 2.407 31 V HA -0.269 3.852 4.120 0.001 0.000 0.248 31 V C 2.575 178.682 176.094 0.021 0.000 1.055 31 V CA 1.964 64.273 62.300 0.014 0.000 1.049 31 V CB -0.739 31.112 31.823 0.046 0.000 0.662 31 V HN 0.486 nan 8.190 nan 0.000 0.455 32 E N 0.499 120.685 120.200 -0.024 0.000 2.106 32 E HA -0.167 4.183 4.350 0.001 0.000 0.192 32 E C 2.261 178.839 176.600 -0.035 0.000 0.984 32 E CA 1.298 57.672 56.400 -0.043 0.000 0.806 32 E CB -0.389 29.264 29.700 -0.078 0.000 0.750 32 E HN 0.578 nan 8.360 nan 0.000 0.458 33 G N 0.693 109.475 108.800 -0.030 0.000 2.422 33 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 33 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 33 G C 1.492 176.389 174.900 -0.006 0.000 1.140 33 G CA 0.664 45.752 45.100 -0.019 0.000 0.775 33 G HN 0.239 nan 8.290 nan 0.000 0.545 34 I N -0.520 120.053 120.570 0.005 0.000 2.512 34 I HA 0.158 4.329 4.170 0.001 0.000 0.247 34 I C 2.128 178.262 176.117 0.027 0.000 1.094 34 I CA 0.589 61.902 61.300 0.021 0.000 1.427 34 I CB 0.093 38.114 38.000 0.034 0.000 1.149 34 I HN 0.025 nan 8.210 nan 0.000 0.438 35 L N -0.154 121.093 121.223 0.039 0.000 2.616 35 L HA 0.171 4.512 4.340 0.001 0.000 0.229 35 L C 0.193 177.036 176.870 -0.046 0.000 1.110 35 L CA -0.027 54.843 54.840 0.050 0.000 0.884 35 L CB 0.189 42.366 42.059 0.197 0.000 1.115 35 L HN 0.116 nan 8.230 nan 0.000 0.481 36 K N 1.086 121.449 120.400 -0.062 0.000 3.167 36 K HA -0.109 4.211 4.320 0.001 0.000 0.272 36 K C -0.702 175.792 176.600 -0.177 0.000 1.137 36 K CA 0.487 56.716 56.287 -0.097 0.000 0.800 36 K CB -0.962 31.491 32.500 -0.078 0.000 1.253 36 K HN 0.103 nan 8.250 nan 0.000 0.497 37 R N -0.030 120.339 120.500 -0.218 0.000 2.575 37 R HA 0.405 4.746 4.340 0.001 0.000 0.293 37 R C -2.572 173.635 176.300 -0.155 0.000 0.983 37 R CA -2.127 53.793 56.100 -0.299 0.000 0.887 37 R CB 1.542 31.424 30.300 -0.696 0.000 1.184 37 R HN -0.072 nan 8.270 nan 0.000 0.445 38 P HA 0.142 nan 4.420 nan 0.000 0.272 38 P C -2.058 175.228 177.300 -0.024 0.000 1.230 38 P CA -1.228 61.837 63.100 -0.057 0.000 0.788 38 P CB 0.512 32.194 31.700 -0.029 0.000 0.949 39 P HA -0.217 nan 4.420 nan 0.000 0.216 39 P C 0.908 178.278 177.300 0.117 0.000 1.154 39 P CA 1.873 64.947 63.100 -0.043 0.000 0.865 39 P CB -0.339 31.228 31.700 -0.222 0.000 0.789 40 D N -1.011 119.476 120.400 0.146 0.000 2.363 40 D HA -0.116 4.524 4.640 0.001 0.000 0.226 40 D C 0.947 177.395 176.300 0.247 0.000 1.020 40 D CA 0.672 54.792 54.000 0.199 0.000 0.892 40 D CB -0.863 40.031 40.800 0.155 0.000 0.900 40 D HN 0.275 nan 8.370 nan 0.000 0.531 41 E N -0.527 119.783 120.200 0.184 0.000 2.548 41 E HA 0.139 4.489 4.350 0.001 0.000 0.206 41 E C -0.074 176.767 176.600 0.400 0.000 1.005 41 E CA -0.159 56.306 56.400 0.109 0.000 0.951 41 E CB 0.578 30.226 29.700 -0.088 0.000 1.035 41 E HN 0.357 nan 8.360 nan 0.000 0.470 42 Q N 0.646 120.749 119.800 0.504 0.000 2.365 42 Q HA 0.509 4.849 4.340 0.001 0.000 0.269 42 Q C -0.624 175.537 176.000 0.269 0.000 1.061 42 Q CA -0.550 55.542 55.803 0.482 0.000 0.816 42 Q CB 2.544 31.442 28.738 0.267 0.000 1.325 42 Q HN -0.079 nan 8.270 nan 0.000 0.446 43 R N 1.737 122.305 120.500 0.114 0.000 2.561 43 R HA 0.576 4.917 4.340 0.001 0.000 0.297 43 R C -1.093 175.112 176.300 -0.159 0.000 0.969 43 R CA -0.521 55.449 56.100 -0.216 0.000 0.879 43 R CB 1.532 31.553 30.300 -0.465 0.000 1.178 43 R HN 0.447 nan 8.270 nan 0.000 0.445 44 L N 3.085 124.138 121.223 -0.282 0.000 2.334 44 L HA 0.600 4.940 4.340 0.001 0.000 0.273 44 L C -1.050 175.618 176.870 -0.337 0.000 1.013 44 L CA -0.935 53.813 54.840 -0.154 0.000 0.816 44 L CB 1.261 43.280 42.059 -0.067 0.000 1.278 44 L HN 0.529 nan 8.230 nan 0.000 0.431 45 Y N 0.536 120.846 120.300 0.016 0.000 2.524 45 Y HA 0.384 4.934 4.550 0.001 0.000 0.347 45 Y C -0.341 175.620 175.900 0.103 0.000 1.005 45 Y CA -0.874 57.245 58.100 0.032 0.000 1.025 45 Y CB 2.277 40.735 38.460 -0.003 0.000 1.275 45 Y HN 0.369 nan 8.280 nan 0.000 0.460 46 K N 3.233 123.781 120.400 0.247 0.000 2.389 46 K HA 0.283 4.603 4.320 0.001 0.000 0.261 46 K C -0.800 175.864 176.600 0.107 0.000 1.014 46 K CA -0.199 56.201 56.287 0.188 0.000 0.920 46 K CB 0.333 32.825 32.500 -0.013 0.000 1.149 46 K HN 0.821 nan 8.250 nan 0.000 0.444 47 D N 2.126 122.582 120.400 0.092 0.000 3.685 47 D HA -0.317 4.323 4.640 0.001 0.000 0.152 47 D C 0.644 176.972 176.300 0.046 0.000 0.966 47 D CA 2.100 56.123 54.000 0.038 0.000 1.085 47 D CB -0.719 40.087 40.800 0.010 0.000 0.521 47 D HN 0.745 nan 8.370 nan 0.000 0.543 48 D N 0.275 120.693 120.400 0.031 0.000 2.340 48 D HA 0.164 4.805 4.640 0.001 0.000 0.220 48 D C 0.890 177.295 176.300 0.175 0.000 1.039 48 D CA 1.054 55.075 54.000 0.034 0.000 0.866 48 D CB -0.044 40.754 40.800 -0.005 0.000 0.913 48 D HN 0.219 nan 8.370 nan 0.000 0.523 49 Q N 0.530 120.436 119.800 0.177 0.000 2.322 49 Q HA 0.454 4.794 4.340 0.001 0.000 0.256 49 Q C -0.512 175.565 176.000 0.128 0.000 0.960 49 Q CA -0.614 55.266 55.803 0.127 0.000 0.934 49 Q CB 1.087 29.848 28.738 0.038 0.000 1.200 49 Q HN 0.402 nan 8.270 nan 0.000 0.435 50 L N 5.071 126.302 121.223 0.013 0.000 2.453 50 L HA 0.293 4.633 4.340 0.001 0.000 0.272 50 L C -1.244 175.495 176.870 -0.217 0.000 1.182 50 L CA 0.472 55.105 54.840 -0.345 0.000 0.858 50 L CB 0.320 42.193 42.059 -0.309 0.000 1.120 50 L HN 0.735 nan 8.230 nan 0.000 0.474 51 L N 4.722 125.792 121.223 -0.255 0.000 2.282 51 L HA 0.389 4.730 4.340 0.001 0.000 0.288 51 L C -0.386 176.427 176.870 -0.094 0.000 1.033 51 L CA -0.821 53.956 54.840 -0.106 0.000 0.807 51 L CB 1.127 43.171 42.059 -0.025 0.000 1.209 51 L HN 0.554 nan 8.230 nan 0.000 0.423 52 D N 2.091 122.463 120.400 -0.048 0.000 2.308 52 D HA 0.019 4.660 4.640 0.001 0.000 0.251 52 D C 0.591 176.898 176.300 0.010 0.000 1.127 52 D CA -0.253 53.730 54.000 -0.029 0.000 0.876 52 D CB 1.666 42.451 40.800 -0.024 0.000 1.176 52 D HN 0.454 nan 8.370 nan 0.000 0.446 53 D N 2.167 122.588 120.400 0.035 0.000 2.172 53 D HA -0.145 4.496 4.640 0.001 0.000 0.196 53 D C 1.931 178.284 176.300 0.088 0.000 0.999 53 D CA 1.172 55.238 54.000 0.110 0.000 0.856 53 D CB -0.000 40.895 40.800 0.159 0.000 0.934 53 D HN 0.621 nan 8.370 nan 0.000 0.453 54 G N 0.135 108.953 108.800 0.030 0.000 2.623 54 G HA2 -0.106 3.854 3.960 0.001 0.000 0.214 54 G HA3 -0.106 3.854 3.960 0.001 0.000 0.214 54 G C 0.765 175.678 174.900 0.021 0.000 1.138 54 G CA -0.010 45.097 45.100 0.011 0.000 0.794 54 G HN 0.092 nan 8.290 nan 0.000 0.535 55 K N 1.779 122.195 120.400 0.026 0.000 2.295 55 K HA 0.191 4.512 4.320 0.001 0.000 0.270 55 K C 0.734 177.361 176.600 0.045 0.000 1.011 55 K CA -0.037 56.267 56.287 0.028 0.000 0.953 55 K CB 0.766 33.280 32.500 0.024 0.000 0.956 55 K HN 0.256 nan 8.250 nan 0.000 0.477 56 T N -1.214 113.366 114.554 0.042 0.000 2.828 56 T HA 0.198 4.548 4.350 0.001 0.000 0.290 56 T C 1.819 176.570 174.700 0.085 0.000 1.019 56 T CA -0.702 61.430 62.100 0.053 0.000 1.031 56 T CB 0.495 69.387 68.868 0.039 0.000 1.001 56 T HN 0.443 nan 8.240 nan 0.000 0.531 57 L N 1.299 122.585 121.223 0.106 0.000 2.083 57 L HA 0.033 4.374 4.340 0.001 0.000 0.209 57 L C 3.040 180.039 176.870 0.215 0.000 1.083 57 L CA 1.617 56.586 54.840 0.215 0.000 0.752 57 L CB -1.309 40.837 42.059 0.145 0.000 0.899 57 L HN 1.007 nan 8.230 nan 0.000 0.433 58 G N -0.076 108.793 108.800 0.114 0.000 2.446 58 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 58 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 58 G C 1.407 176.324 174.900 0.028 0.000 1.168 58 G CA 0.639 45.781 45.100 0.069 0.000 0.771 58 G HN 0.429 nan 8.290 nan 0.000 0.551 59 E N -0.655 119.561 120.200 0.027 0.000 2.265 59 E HA -0.082 4.268 4.350 0.001 0.000 0.196 59 E C 2.274 178.860 176.600 -0.023 0.000 0.996 59 E CA 0.680 57.081 56.400 0.002 0.000 0.832 59 E CB -0.136 29.570 29.700 0.009 0.000 0.756 59 E HN 0.456 nan 8.360 nan 0.000 0.491 60 C N -0.244 119.048 119.300 -0.013 0.000 2.539 60 C HA 0.211 4.672 4.460 0.001 0.000 0.268 60 C C 1.635 176.434 174.990 -0.317 0.000 1.395 60 C CA 0.441 59.403 59.018 -0.093 0.000 1.757 60 C CB -0.741 27.030 27.740 0.052 0.000 1.851 60 C HN 0.669 nan 8.230 nan 0.000 0.545 61 G N -0.029 108.616 108.800 -0.258 0.000 2.131 61 G HA2 -0.208 3.753 3.960 0.001 0.000 0.201 61 G HA3 -0.208 3.753 3.960 0.001 0.000 0.201 61 G C -0.271 174.389 174.900 -0.399 0.000 1.000 61 G CA -0.549 44.366 45.100 -0.309 0.000 0.680 61 G HN 0.394 nan 8.290 nan 0.000 0.514 62 F N 2.724 122.677 119.950 0.006 0.000 2.309 62 F HA 0.532 5.060 4.527 0.001 0.000 0.366 62 F C 1.111 176.918 175.800 0.011 0.000 1.104 62 F CA -0.165 57.840 58.000 0.009 0.000 1.179 62 F CB 0.902 39.902 39.000 0.000 0.000 1.437 62 F HN 0.210 nan 8.300 nan 0.000 0.528 63 T N -2.466 112.178 114.554 0.151 0.000 2.925 63 T HA 0.294 4.645 4.350 0.001 0.000 0.285 63 T C 1.169 175.940 174.700 0.120 0.000 1.021 63 T CA -0.468 61.694 62.100 0.104 0.000 1.042 63 T CB 1.644 70.547 68.868 0.058 0.000 1.037 63 T HN 0.369 nan 8.240 nan 0.000 0.481 64 S N 0.798 116.559 115.700 0.102 0.000 2.419 64 S HA -0.192 4.279 4.470 0.001 0.000 0.235 64 S C 2.028 176.702 174.600 0.124 0.000 1.019 64 S CA 0.942 59.217 58.200 0.125 0.000 0.982 64 S CB -0.735 62.529 63.200 0.107 0.000 0.789 64 S HN 0.679 nan 8.310 nan 0.000 0.490 65 Q N 0.318 120.172 119.800 0.090 0.000 2.172 65 Q HA 0.059 4.399 4.340 0.001 0.000 0.200 65 Q C 2.358 178.406 176.000 0.080 0.000 0.964 65 Q CA 1.472 57.320 55.803 0.074 0.000 0.855 65 Q CB -1.081 27.688 28.738 0.051 0.000 0.918 65 Q HN 0.828 nan 8.270 nan 0.000 0.444 66 T N -0.749 113.861 114.554 0.094 0.000 3.044 66 T HA 0.440 4.791 4.350 0.001 0.000 0.250 66 T C 0.281 175.065 174.700 0.140 0.000 1.081 66 T CA 0.668 62.826 62.100 0.095 0.000 1.040 66 T CB 0.149 69.060 68.868 0.071 0.000 0.962 66 T HN 0.323 nan 8.240 nan 0.000 0.506 67 A N 2.008 124.934 122.820 0.176 0.000 3.082 67 A HA 0.584 4.905 4.320 0.001 0.000 0.328 67 A C -0.076 177.681 177.584 0.289 0.000 1.089 67 A CA -0.751 51.420 52.037 0.222 0.000 0.802 67 A CB 0.451 19.595 19.000 0.240 0.000 1.138 67 A HN 0.141 nan 8.150 nan 0.000 0.474 68 R N 1.439 122.059 120.500 0.200 0.000 2.532 68 R HA 0.358 4.698 4.340 0.001 0.000 0.272 68 R C -2.048 174.224 176.300 -0.046 0.000 1.032 68 R CA -1.998 54.169 56.100 0.111 0.000 1.089 68 R CB 0.472 30.793 30.300 0.036 0.000 1.098 68 R HN 0.175 nan 8.270 nan 0.000 0.526 69 P HA -0.219 nan 4.420 nan 0.000 0.216 69 P C 1.103 178.297 177.300 -0.176 0.000 1.153 69 P CA 1.455 64.181 63.100 -0.623 0.000 0.858 69 P CB 0.248 31.485 31.700 -0.772 0.000 0.789 70 Q N -0.832 118.897 119.800 -0.118 0.000 2.432 70 Q HA 0.115 4.456 4.340 0.001 0.000 0.205 70 Q C 0.432 176.448 176.000 0.026 0.000 0.945 70 Q CA 0.988 56.768 55.803 -0.039 0.000 0.924 70 Q CB 0.078 28.789 28.738 -0.045 0.000 1.016 70 Q HN 0.115 nan 8.270 nan 0.000 0.503 71 A N 2.335 125.185 122.820 0.050 0.000 3.422 71 A HA 0.422 4.743 4.320 0.001 0.000 0.271 71 A C -2.687 174.968 177.584 0.118 0.000 1.104 71 A CA -1.120 50.968 52.037 0.085 0.000 0.899 71 A CB 0.588 19.627 19.000 0.065 0.000 1.309 71 A HN 0.084 nan 8.150 nan 0.000 0.580 72 P HA 0.345 nan 4.420 nan 0.000 0.269 72 P C 0.209 177.585 177.300 0.126 0.000 1.215 72 P CA 0.268 63.467 63.100 0.165 0.000 0.780 72 P CB 1.032 32.832 31.700 0.166 0.000 0.898 73 A N 2.512 125.415 122.820 0.139 0.000 2.354 73 A HA 0.419 4.739 4.320 0.001 0.000 0.269 73 A C 0.299 177.938 177.584 0.091 0.000 1.109 73 A CA -0.130 52.012 52.037 0.175 0.000 0.800 73 A CB -0.310 18.911 19.000 0.368 0.000 1.045 73 A HN 0.489 nan 8.150 nan 0.000 0.489 74 T N 2.069 116.691 114.554 0.113 0.000 2.780 74 T HA 0.442 4.792 4.350 0.001 0.000 0.294 74 T C -0.148 174.611 174.700 0.098 0.000 0.949 74 T CA -0.099 62.026 62.100 0.042 0.000 1.074 74 T CB 0.582 69.459 68.868 0.016 0.000 0.910 74 T HN 0.397 nan 8.240 nan 0.000 0.501 75 V N 3.364 123.270 119.914 -0.014 0.000 2.398 75 V HA 0.621 4.742 4.120 0.001 0.000 0.286 75 V C 0.908 177.014 176.094 0.021 0.000 1.026 75 V CA -0.923 61.388 62.300 0.017 0.000 0.868 75 V CB 1.535 33.272 31.823 -0.144 0.000 0.982 75 V HN 1.002 nan 8.190 nan 0.000 0.443 76 G N 3.572 112.431 108.800 0.099 0.000 2.476 76 G HA2 0.576 4.537 3.960 0.001 0.000 0.269 76 G HA3 0.576 4.537 3.960 0.001 0.000 0.269 76 G C -1.170 173.809 174.900 0.132 0.000 1.195 76 G CA -0.288 44.855 45.100 0.072 0.000 0.843 76 G HN 0.633 nan 8.290 nan 0.000 0.545 77 L N 1.236 122.475 121.223 0.028 0.000 2.436 77 L HA 0.843 5.184 4.340 0.001 0.000 0.268 77 L C -0.281 176.530 176.870 -0.099 0.000 0.974 77 L CA -0.740 54.082 54.840 -0.031 0.000 0.826 77 L CB 1.890 43.842 42.059 -0.179 0.000 1.291 77 L HN 0.823 nan 8.230 nan 0.000 0.406 78 A N 3.751 126.587 122.820 0.027 0.000 2.386 78 A HA 0.844 5.164 4.320 0.001 0.000 0.311 78 A C -1.463 176.264 177.584 0.239 0.000 1.068 78 A CA -0.381 51.702 52.037 0.076 0.000 0.743 78 A CB 0.811 19.981 19.000 0.283 0.000 1.258 78 A HN 0.500 nan 8.150 nan 0.000 0.429 79 F N 0.611 120.692 119.950 0.218 0.000 2.450 79 F HA 0.574 5.102 4.527 0.001 0.000 0.328 79 F C 1.129 176.878 175.800 -0.085 0.000 1.068 79 F CA -1.081 56.986 58.000 0.111 0.000 1.007 79 F CB 1.067 40.050 39.000 -0.028 0.000 1.251 79 F HN 0.714 nan 8.300 nan 0.000 0.492 80 R N 1.273 121.599 120.500 -0.289 0.000 2.640 80 R HA 0.444 4.784 4.340 0.001 0.000 0.270 80 R C -1.006 175.156 176.300 -0.230 0.000 1.024 80 R CA 0.100 55.792 56.100 -0.680 0.000 1.085 80 R CB 0.230 30.160 30.300 -0.617 0.000 0.963 80 R HN 0.733 nan 8.270 nan 0.000 0.426 81 A N 4.533 127.243 122.820 -0.184 0.000 2.842 81 A HA 0.251 4.571 4.320 0.001 0.000 0.339 81 A C -0.063 177.481 177.584 -0.067 0.000 1.177 81 A CA -0.157 51.842 52.037 -0.063 0.000 0.797 81 A CB 0.304 19.311 19.000 0.011 0.000 1.094 81 A HN 1.076 nan 8.150 nan 0.000 0.474 82 D N 1.130 121.480 120.400 -0.083 0.000 4.344 82 D HA -0.282 4.359 4.640 0.001 0.000 0.144 82 D C 0.669 176.928 176.300 -0.069 0.000 0.730 82 D CA 2.795 56.756 54.000 -0.065 0.000 1.156 82 D CB -0.734 40.047 40.800 -0.033 0.000 0.570 82 D HN 0.597 nan 8.370 nan 0.000 0.533 83 D N -0.098 120.281 120.400 -0.036 0.000 2.328 83 D HA 0.242 4.882 4.640 0.001 0.000 0.226 83 D C 0.793 177.091 176.300 -0.002 0.000 1.066 83 D CA 1.051 55.040 54.000 -0.018 0.000 0.861 83 D CB 0.461 41.261 40.800 -0.000 0.000 0.912 83 D HN 0.381 nan 8.370 nan 0.000 0.521 84 T N -1.862 112.679 114.554 -0.020 0.000 2.626 84 T HA 0.515 4.865 4.350 0.001 0.000 0.299 84 T C -1.830 172.852 174.700 -0.031 0.000 1.181 84 T CA -0.837 61.291 62.100 0.046 0.000 1.053 84 T CB 0.364 69.286 68.868 0.090 0.000 1.566 84 T HN -0.141 nan 8.240 nan 0.000 0.486 85 F N 2.215 122.206 119.950 0.069 0.000 2.450 85 F HA 0.423 4.951 4.527 0.001 0.000 0.332 85 F C 0.861 176.711 175.800 0.085 0.000 1.093 85 F CA -0.775 57.279 58.000 0.091 0.000 1.003 85 F CB 1.372 40.437 39.000 0.107 0.000 1.151 85 F HN 0.616 nan 8.300 nan 0.000 0.474 86 E N 2.134 122.481 120.200 0.245 0.000 2.422 86 E HA 0.376 4.727 4.350 0.001 0.000 0.260 86 E C -0.524 176.193 176.600 0.195 0.000 1.108 86 E CA -0.726 55.788 56.400 0.190 0.000 0.943 86 E CB 0.716 30.528 29.700 0.187 0.000 0.961 86 E HN 0.630 nan 8.360 nan 0.000 0.443 87 A N 2.694 125.584 122.820 0.116 0.000 2.477 87 A HA 0.144 4.465 4.320 0.001 0.000 0.246 87 A C 0.028 177.623 177.584 0.017 0.000 1.078 87 A CA -0.565 51.504 52.037 0.053 0.000 0.770 87 A CB 0.146 19.153 19.000 0.012 0.000 1.011 87 A HN 0.620 nan 8.150 nan 0.000 0.494 88 L N 2.702 123.866 121.223 -0.097 0.000 2.628 88 L HA 0.271 4.611 4.340 0.001 0.000 0.274 88 L C -0.182 176.601 176.870 -0.146 0.000 1.209 88 L CA 0.764 55.477 54.840 -0.212 0.000 0.930 88 L CB -0.130 41.549 42.059 -0.634 0.000 1.183 88 L HN 0.712 nan 8.230 nan 0.000 0.492 89 C N 6.807 126.061 119.300 -0.077 0.000 2.607 89 C HA 0.603 5.063 4.460 0.001 0.000 0.350 89 C C -0.583 174.363 174.990 -0.074 0.000 1.101 89 C CA -0.873 58.084 59.018 -0.102 0.000 1.282 89 C CB 0.260 27.901 27.740 -0.164 0.000 1.825 89 C HN 0.798 nan 8.230 nan 0.000 0.460 90 I N 4.231 124.731 120.570 -0.116 0.000 2.418 90 I HA 0.344 4.515 4.170 0.001 0.000 0.287 90 I C -0.323 175.707 176.117 -0.145 0.000 1.008 90 I CA -0.261 60.969 61.300 -0.117 0.000 1.104 90 I CB 1.779 39.692 38.000 -0.145 0.000 1.264 90 I HN 0.607 nan 8.210 nan 0.000 0.438 91 E N 8.669 128.793 120.200 -0.127 0.000 2.290 91 E HA 0.317 4.667 4.350 0.001 0.000 0.277 91 E C -2.349 174.149 176.600 -0.169 0.000 1.035 91 E CA -1.440 54.891 56.400 -0.115 0.000 0.873 91 E CB 0.716 30.382 29.700 -0.058 0.000 1.029 91 E HN 0.190 nan 8.360 nan 0.000 0.419 92 P HA 0.027 nan 4.420 nan 0.000 0.269 92 P C -0.718 176.524 177.300 -0.096 0.000 1.215 92 P CA -0.039 62.946 63.100 -0.191 0.000 0.780 92 P CB 0.271 31.917 31.700 -0.090 0.000 0.898 93 F N -0.315 119.641 119.950 0.010 0.000 2.485 93 F HA 0.104 4.632 4.527 0.001 0.000 0.327 93 F C 1.640 177.448 175.800 0.013 0.000 1.203 93 F CA -0.553 57.458 58.000 0.019 0.000 1.295 93 F CB -0.585 38.433 39.000 0.029 0.000 1.191 93 F HN 0.250 nan 8.300 nan 0.000 0.588 94 S N -0.129 115.712 115.700 0.235 0.000 2.580 94 S HA 0.228 4.699 4.470 0.001 0.000 0.266 94 S C -0.165 174.497 174.600 0.103 0.000 1.354 94 S CA -0.969 57.303 58.200 0.121 0.000 1.008 94 S CB 0.307 63.554 63.200 0.079 0.000 0.898 94 S HN 0.476 nan 8.310 nan 0.000 0.555 95 S N 2.688 118.427 115.700 0.065 0.000 2.525 95 S HA 0.496 4.966 4.470 0.001 0.000 0.278 95 S C -2.166 172.457 174.600 0.039 0.000 1.234 95 S CA -0.869 57.361 58.200 0.051 0.000 1.058 95 S CB 0.188 63.409 63.200 0.035 0.000 0.983 95 S HN 0.663 nan 8.310 nan 0.000 0.495 96 P HA 0.308 nan 4.420 nan 0.000 0.271 96 P C -2.147 175.163 177.300 0.018 0.000 1.218 96 P CA -1.018 62.097 63.100 0.024 0.000 0.780 96 P CB -0.394 31.321 31.700 0.024 0.000 0.901 97 P HA 0.207 nan 4.420 nan 0.000 0.274 97 P C -0.274 177.031 177.300 0.009 0.000 1.256 97 P CA -0.193 62.913 63.100 0.010 0.000 0.795 97 P CB 0.161 31.865 31.700 0.007 0.000 1.038 98 E N 1.086 121.291 120.200 0.008 0.000 2.414 98 E HA 0.105 4.456 4.350 0.001 0.000 0.263 98 E C 0.320 176.924 176.600 0.005 0.000 1.000 98 E CA -0.312 56.092 56.400 0.007 0.000 0.914 98 E CB -0.429 29.275 29.700 0.005 0.000 0.948 98 E HN 0.473 nan 8.360 nan 0.000 0.444 99 L N 3.025 124.251 121.223 0.005 0.000 2.514 99 L HA 0.146 4.486 4.340 0.001 0.000 0.280 99 L C -1.629 175.243 176.870 0.003 0.000 1.223 99 L CA -1.279 53.563 54.840 0.004 0.000 0.864 99 L CB 0.398 42.460 42.059 0.004 0.000 1.118 99 L HN 0.601 nan 8.230 nan 0.000 0.494 100 P HA -0.025 nan 4.420 nan 0.000 0.269 100 P C 0.064 177.365 177.300 0.001 0.000 1.211 100 P CA -0.261 62.840 63.100 0.001 0.000 0.781 100 P CB 0.514 32.214 31.700 0.000 0.000 0.877 101 D N 0.386 120.787 120.400 0.001 0.000 2.104 101 D HA -0.141 4.499 4.640 0.001 0.000 0.194 101 D C 1.766 178.066 176.300 0.001 0.000 0.994 101 D CA 1.522 55.523 54.000 0.001 0.000 0.830 101 D CB -0.555 40.245 40.800 0.001 0.000 0.959 101 D HN 0.241 nan 8.370 nan 0.000 0.452 102 V N -1.085 118.829 119.914 0.000 0.000 2.568 102 V HA -0.184 3.936 4.120 0.001 0.000 0.253 102 V C 2.110 178.205 176.094 0.000 0.000 1.072 102 V CA 1.262 63.562 62.300 0.000 0.000 1.084 102 V CB -0.810 31.013 31.823 -0.000 0.000 0.676 102 V HN 0.100 nan 8.190 nan 0.000 0.469 103 M N 0.499 120.099 119.600 0.001 0.000 2.618 103 M HA 0.210 4.691 4.480 0.001 0.000 0.240 103 M C 1.321 177.622 176.300 0.002 0.000 1.123 103 M CA 0.740 56.040 55.300 0.001 0.000 1.060 103 M CB -0.787 31.813 32.600 0.001 0.000 1.535 103 M HN 0.593 nan 8.290 nan 0.000 0.507 104 K N 0.000 120.401 120.400 0.002 0.000 2.780 104 K HA 0.000 4.321 4.320 0.001 0.000 0.191 104 K CA 0.000 56.288 56.287 0.002 0.000 0.838 104 K CB 0.000 32.501 32.500 0.001 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543