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 3d10_1_B DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDNDGDGECD FQEFMAFVAM VTTACHEFFE H 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 S N 1.913 117.619 115.700 0.010 0.000 2.569 1 S HA 0.152 4.660 4.470 0.063 0.000 0.274 1 S C 0.796 175.404 174.600 0.012 0.000 1.353 1 S CA -0.015 58.191 58.200 0.010 0.000 1.023 1 S CB 0.820 64.025 63.200 0.009 0.000 0.876 1 S HN 0.730 nan 8.310 nan 0.000 0.540 2 E N 0.360 120.566 120.200 0.011 0.000 2.204 2 E HA -0.090 4.298 4.350 0.063 0.000 0.194 2 E C 1.732 178.342 176.600 0.018 0.000 0.989 2 E CA 0.617 57.025 56.400 0.013 0.000 0.824 2 E CB -0.448 29.257 29.700 0.009 0.000 0.756 2 E HN 0.677 nan 8.360 nan 0.000 0.477 3 L N 1.766 122.998 121.223 0.015 0.000 1.994 3 L HA -0.182 4.196 4.340 0.063 0.000 0.208 3 L C 1.955 178.841 176.870 0.027 0.000 1.071 3 L CA 1.905 56.756 54.840 0.018 0.000 0.745 3 L CB -0.414 41.652 42.059 0.012 0.000 0.892 3 L HN -0.006 nan 8.230 nan 0.000 0.431 4 E N -0.629 119.585 120.200 0.024 0.000 2.085 4 E HA -0.258 4.130 4.350 0.063 0.000 0.194 4 E C 2.195 178.816 176.600 0.035 0.000 0.994 4 E CA 1.354 57.772 56.400 0.029 0.000 0.801 4 E CB -0.136 29.577 29.700 0.022 0.000 0.743 4 E HN 0.444 nan 8.360 nan 0.000 0.453 5 K N 0.346 120.764 120.400 0.031 0.000 2.044 5 K HA -0.203 4.155 4.320 0.063 0.000 0.210 5 K C 2.191 178.822 176.600 0.051 0.000 1.049 5 K CA 1.300 57.608 56.287 0.035 0.000 0.927 5 K CB -0.181 32.336 32.500 0.028 0.000 0.713 5 K HN 0.083 nan 8.250 nan 0.000 0.443 6 A N 0.987 123.837 122.820 0.051 0.000 1.898 6 A HA -0.168 4.190 4.320 0.063 0.000 0.216 6 A C 2.104 179.742 177.584 0.090 0.000 1.181 6 A CA 1.515 53.591 52.037 0.065 0.000 0.620 6 A CB -0.426 18.604 19.000 0.050 0.000 0.819 6 A HN 0.213 nan 8.150 nan 0.000 0.442 7 M N -0.724 118.926 119.600 0.083 0.000 2.117 7 M HA -0.140 4.378 4.480 0.063 0.000 0.262 7 M C 2.055 178.434 176.300 0.133 0.000 1.065 7 M CA 1.429 56.796 55.300 0.112 0.000 1.114 7 M CB -0.420 32.233 32.600 0.089 0.000 1.361 7 M HN 0.250 nan 8.290 nan 0.000 0.408 8 V N 0.146 120.117 119.914 0.094 0.000 2.453 8 V HA -0.189 3.969 4.120 0.063 0.000 0.247 8 V C 2.622 178.784 176.094 0.112 0.000 1.048 8 V CA 1.782 64.130 62.300 0.080 0.000 1.049 8 V CB -1.167 30.683 31.823 0.045 0.000 0.672 8 V HN 0.504 nan 8.190 nan 0.000 0.457 9 A N 0.074 122.966 122.820 0.120 0.000 1.908 9 A HA -0.192 4.166 4.320 0.063 0.000 0.218 9 A C 2.218 179.943 177.584 0.236 0.000 1.181 9 A CA 1.902 54.026 52.037 0.147 0.000 0.627 9 A CB -0.556 18.518 19.000 0.122 0.000 0.818 9 A HN 0.508 nan 8.150 nan 0.000 0.445 10 L N -0.735 120.656 121.223 0.281 0.000 2.017 10 L HA -0.200 4.178 4.340 0.063 0.000 0.208 10 L C 2.517 179.749 176.870 0.602 0.000 1.073 10 L CA 1.488 56.609 54.840 0.468 0.000 0.745 10 L CB -0.575 41.745 42.059 0.436 0.000 0.894 10 L HN 0.381 nan 8.230 nan 0.000 0.432 11 I N -0.199 120.619 120.570 0.413 0.000 2.226 11 I HA -0.290 3.918 4.170 0.063 0.000 0.245 11 I C 2.254 178.556 176.117 0.309 0.000 1.100 11 I CA 1.466 62.906 61.300 0.233 0.000 1.374 11 I CB -0.338 37.644 38.000 -0.030 0.000 1.057 11 I HN 0.295 nan 8.210 nan 0.000 0.413 12 D N 0.713 121.238 120.400 0.207 0.000 2.097 12 D HA -0.132 4.546 4.640 0.063 0.000 0.197 12 D C 2.182 178.622 176.300 0.233 0.000 0.984 12 D CA 1.201 55.293 54.000 0.154 0.000 0.826 12 D CB 0.055 40.913 40.800 0.097 0.000 0.973 12 D HN 0.055 nan 8.370 nan 0.000 0.460 13 V N 0.436 120.518 119.914 0.280 0.000 2.343 13 V HA -0.196 3.962 4.120 0.063 0.000 0.247 13 V C 2.266 178.527 176.094 0.278 0.000 1.051 13 V CA 1.717 64.198 62.300 0.302 0.000 1.036 13 V CB -0.823 31.195 31.823 0.324 0.000 0.654 13 V HN 0.235 nan 8.190 nan 0.000 0.451 14 F N 1.085 121.079 119.950 0.073 0.000 2.095 14 F HA -0.252 4.308 4.527 0.055 0.000 0.298 14 F C 2.379 178.148 175.800 -0.052 0.000 1.104 14 F CA 2.387 60.258 58.000 -0.215 0.000 1.232 14 F CB -0.419 38.496 39.000 -0.143 0.000 0.987 14 F HN 0.257 nan 8.300 nan 0.000 0.475 15 H N -0.500 118.600 119.070 0.051 0.000 2.462 15 H HA -0.056 4.535 4.556 0.058 0.000 0.292 15 H C 2.207 177.463 175.328 -0.121 0.000 1.049 15 H CA 1.469 57.489 56.048 -0.048 0.000 1.334 15 H CB -0.402 29.389 29.762 0.048 0.000 1.404 15 H HN 0.406 nan 8.280 nan 0.000 0.544 16 Q N -0.726 119.099 119.800 0.042 0.000 2.096 16 Q HA -0.194 4.184 4.340 0.063 0.000 0.204 16 Q C 1.250 177.068 176.000 -0.303 0.000 0.982 16 Q CA 1.711 57.449 55.803 -0.109 0.000 0.850 16 Q CB -0.018 28.676 28.738 -0.074 0.000 0.901 16 Q HN 0.561 nan 8.270 nan 0.000 0.422 17 Y N -0.806 119.378 120.300 -0.194 0.000 2.389 17 Y HA -0.077 4.509 4.550 0.061 0.000 0.292 17 Y C 2.732 178.447 175.900 -0.309 0.000 1.117 17 Y CA 1.004 58.968 58.100 -0.227 0.000 1.195 17 Y CB -0.035 38.291 38.460 -0.223 0.000 1.076 17 Y HN 0.152 nan 8.280 nan 0.000 0.548 18 S N -0.916 114.555 115.700 -0.381 0.000 2.402 18 S HA -0.076 4.432 4.470 0.063 0.000 0.229 18 S C 2.058 176.521 174.600 -0.229 0.000 1.021 18 S CA 1.035 58.965 58.200 -0.451 0.000 0.974 18 S CB -0.877 61.778 63.200 -0.909 0.000 0.800 18 S HN 0.370 nan 8.310 nan 0.000 0.484 19 G N 0.719 109.410 108.800 -0.182 0.000 3.124 19 G HA2 0.151 4.149 3.960 0.063 0.000 0.212 19 G HA3 0.151 4.149 3.960 0.063 0.000 0.212 19 G C 1.376 176.216 174.900 -0.101 0.000 1.181 19 G CA -0.436 44.601 45.100 -0.105 0.000 0.803 19 G HN 0.470 nan 8.290 nan 0.000 0.529 20 R N -0.168 120.261 120.500 -0.118 0.000 2.073 20 R HA 0.113 4.491 4.340 0.063 0.000 0.229 20 R C 0.281 176.541 176.300 -0.067 0.000 1.120 20 R CA 0.914 56.954 56.100 -0.100 0.000 0.967 20 R CB 0.126 30.362 30.300 -0.106 0.000 0.862 20 R HN 0.354 nan 8.270 nan 0.000 0.436 21 E N -1.850 118.315 120.200 -0.059 0.000 2.392 21 E HA 0.343 4.731 4.350 0.063 0.000 0.279 21 E C -0.490 176.089 176.600 -0.035 0.000 0.964 21 E CA -0.224 56.152 56.400 -0.041 0.000 0.777 21 E CB 2.235 31.915 29.700 -0.034 0.000 1.249 21 E HN 0.210 nan 8.360 nan 0.000 0.449 22 G N 2.323 111.109 108.800 -0.023 0.000 2.566 22 G HA2 -0.296 3.702 3.960 0.063 0.000 0.280 22 G HA3 -0.296 3.702 3.960 0.063 0.000 0.280 22 G C -0.181 174.713 174.900 -0.010 0.000 1.225 22 G CA 0.266 45.357 45.100 -0.014 0.000 0.966 22 G HN 0.687 nan 8.290 nan 0.000 0.560 23 D N 1.045 121.445 120.400 0.001 0.000 2.520 23 D HA 0.061 4.739 4.640 0.063 0.000 0.243 23 D C 1.558 177.864 176.300 0.010 0.000 1.160 23 D CA 0.417 54.429 54.000 0.019 0.000 0.877 23 D CB 0.441 41.262 40.800 0.036 0.000 1.150 23 D HN 0.472 nan 8.370 nan 0.000 0.494 24 K N 2.183 122.594 120.400 0.019 0.000 2.525 24 K HA -0.076 4.282 4.320 0.063 0.000 0.192 24 K C 1.011 177.636 176.600 0.041 0.000 1.029 24 K CA 0.357 56.642 56.287 -0.003 0.000 1.029 24 K CB 0.206 32.697 32.500 -0.015 0.000 0.814 24 K HN 0.534 nan 8.250 nan 0.000 0.503 25 H N 0.006 119.048 119.070 -0.046 0.000 2.767 25 H HA 0.213 4.806 4.556 0.061 0.000 0.260 25 H C -0.803 174.580 175.328 0.092 0.000 1.172 25 H CA -0.186 55.863 56.048 0.002 0.000 1.048 25 H CB 0.578 30.378 29.762 0.065 0.000 1.697 25 H HN -0.098 nan 8.280 nan 0.000 0.606 26 K N 1.145 121.569 120.400 0.039 0.000 2.502 26 K HA 0.328 4.686 4.320 0.063 0.000 0.257 26 K C -1.256 175.277 176.600 -0.112 0.000 0.938 26 K CA -0.809 55.503 56.287 0.041 0.000 0.819 26 K CB 3.092 35.634 32.500 0.070 0.000 1.333 26 K HN 0.008 nan 8.250 nan 0.000 0.434 27 L N 3.487 124.638 121.223 -0.121 0.000 2.313 27 L HA 0.287 4.665 4.340 0.063 0.000 0.282 27 L C 0.475 177.312 176.870 -0.056 0.000 1.092 27 L CA -0.394 54.364 54.840 -0.137 0.000 0.831 27 L CB 0.206 42.180 42.059 -0.141 0.000 1.159 27 L HN 0.562 nan 8.230 nan 0.000 0.442 28 K N 2.641 123.010 120.400 -0.052 0.000 2.179 28 K HA 0.355 4.713 4.320 0.063 0.000 0.238 28 K C 0.377 176.957 176.600 -0.035 0.000 1.033 28 K CA -0.872 55.396 56.287 -0.032 0.000 0.926 28 K CB 1.088 33.573 32.500 -0.024 0.000 1.151 28 K HN 0.294 nan 8.250 nan 0.000 0.492 29 K N 0.410 120.793 120.400 -0.028 0.000 2.074 29 K HA -0.204 4.154 4.320 0.063 0.000 0.209 29 K C 2.328 178.912 176.600 -0.027 0.000 1.048 29 K CA 2.373 58.641 56.287 -0.032 0.000 0.926 29 K CB -0.312 32.174 32.500 -0.024 0.000 0.713 29 K HN 0.750 nan 8.250 nan 0.000 0.444 30 S N 1.024 116.715 115.700 -0.016 0.000 2.383 30 S HA -0.156 4.352 4.470 0.063 0.000 0.227 30 S C 1.837 176.443 174.600 0.010 0.000 1.026 30 S CA 1.057 59.254 58.200 -0.004 0.000 0.981 30 S CB -0.226 62.973 63.200 -0.001 0.000 0.818 30 S HN 0.304 nan 8.310 nan 0.000 0.472 31 E N 0.953 121.157 120.200 0.007 0.000 2.072 31 E HA -0.041 4.347 4.350 0.063 0.000 0.191 31 E C 2.049 178.650 176.600 0.002 0.000 0.985 31 E CA 1.011 57.439 56.400 0.047 0.000 0.801 31 E CB -0.342 29.358 29.700 -0.001 0.000 0.750 31 E HN 0.372 nan 8.360 nan 0.000 0.452 32 L N 2.075 123.263 121.223 -0.059 0.000 2.042 32 L HA -0.235 4.143 4.340 0.063 0.000 0.210 32 L C 2.238 179.047 176.870 -0.102 0.000 1.076 32 L CA 1.921 56.697 54.840 -0.106 0.000 0.749 32 L CB -0.406 41.584 42.059 -0.115 0.000 0.893 32 L HN -0.048 nan 8.230 nan 0.000 0.432 33 K N -0.871 119.494 120.400 -0.058 0.000 2.026 33 K HA -0.194 4.164 4.320 0.063 0.000 0.208 33 K C 1.874 178.452 176.600 -0.037 0.000 1.048 33 K CA 1.688 57.952 56.287 -0.038 0.000 0.929 33 K CB -0.110 32.380 32.500 -0.016 0.000 0.713 33 K HN 0.381 nan 8.250 nan 0.000 0.439 34 E N 1.064 121.258 120.200 -0.009 0.000 2.106 34 E HA -0.194 4.194 4.350 0.063 0.000 0.192 34 E C 2.151 178.657 176.600 -0.158 0.000 0.984 34 E CA 0.714 57.134 56.400 0.033 0.000 0.806 34 E CB -0.342 29.469 29.700 0.186 0.000 0.750 34 E HN 0.364 nan 8.360 nan 0.000 0.458 35 L N 0.904 121.828 121.223 -0.498 0.000 1.990 35 L HA -0.219 4.159 4.340 0.063 0.000 0.213 35 L C 2.408 179.094 176.870 -0.307 0.000 1.072 35 L CA 1.434 55.730 54.840 -0.907 0.000 0.755 35 L CB -0.216 41.432 42.059 -0.685 0.000 0.889 35 L HN 0.042 nan 8.230 nan 0.000 0.432 36 I N -0.159 120.347 120.570 -0.106 0.000 2.252 36 I HA -0.287 3.921 4.170 0.063 0.000 0.245 36 I C 2.062 178.170 176.117 -0.015 0.000 1.102 36 I CA 1.127 62.442 61.300 0.025 0.000 1.385 36 I CB -0.481 37.569 38.000 0.083 0.000 1.064 36 I HN 0.374 nan 8.210 nan 0.000 0.414 37 N N 0.948 119.628 118.700 -0.034 0.000 2.188 37 N HA -0.131 4.647 4.740 0.063 0.000 0.184 37 N C 1.445 176.931 175.510 -0.040 0.000 1.018 37 N CA 1.167 54.201 53.050 -0.028 0.000 0.858 37 N CB -0.382 38.099 38.487 -0.011 0.000 0.989 37 N HN 0.392 nan 8.380 nan 0.000 0.426 38 N N 0.266 118.945 118.700 -0.035 0.000 2.402 38 N HA -0.001 4.776 4.740 0.063 0.000 0.174 38 N C 0.854 176.348 175.510 -0.027 0.000 1.027 38 N CA 0.640 53.688 53.050 -0.003 0.000 0.891 38 N CB 0.167 38.715 38.487 0.102 0.000 1.016 38 N HN 0.257 nan 8.380 nan 0.000 0.439 39 E N 0.099 120.264 120.200 -0.057 0.000 2.447 39 E HA 0.234 4.622 4.350 0.063 0.000 0.204 39 E C 0.667 177.215 176.600 -0.086 0.000 0.977 39 E CA 0.104 56.477 56.400 -0.044 0.000 0.950 39 E CB 0.784 30.471 29.700 -0.021 0.000 0.975 39 E HN 0.260 nan 8.360 nan 0.000 0.496 40 L N 1.870 123.046 121.223 -0.079 0.000 3.141 40 L HA 0.177 4.555 4.340 0.063 0.000 0.267 40 L C 1.564 178.376 176.870 -0.097 0.000 1.281 40 L CA -0.025 54.760 54.840 -0.091 0.000 1.037 40 L CB 0.327 42.411 42.059 0.041 0.000 1.407 40 L HN -0.046 nan 8.230 nan 0.000 0.566 41 S N -1.904 113.672 115.700 -0.207 0.000 2.442 41 S HA -0.178 4.330 4.470 0.063 0.000 0.236 41 S C 1.384 175.808 174.600 -0.295 0.000 1.007 41 S CA 1.108 59.142 58.200 -0.278 0.000 0.965 41 S CB -0.317 62.650 63.200 -0.389 0.000 0.773 41 S HN 0.612 nan 8.310 nan 0.000 0.504 42 H N -1.327 117.728 119.070 -0.026 0.000 2.654 42 H HA 0.380 4.969 4.556 0.056 0.000 0.264 42 H C 0.800 176.314 175.328 0.310 0.000 0.954 42 H CA 0.430 56.524 56.048 0.078 0.000 1.199 42 H CB 0.190 29.967 29.762 0.026 0.000 1.446 42 H HN 0.366 nan 8.280 nan 0.000 0.516 43 F N 0.064 120.036 119.950 0.037 0.000 2.622 43 F HA 0.329 4.869 4.527 0.021 0.000 0.288 43 F C 0.345 176.115 175.800 -0.049 0.000 1.120 43 F CA 0.139 58.122 58.000 -0.027 0.000 1.423 43 F CB 0.272 39.260 39.000 -0.021 0.000 1.127 43 F HN -0.081 nan 8.300 nan 0.000 0.588 44 L N -0.158 121.167 121.223 0.170 0.000 2.370 44 L HA 0.366 4.743 4.340 0.063 0.000 0.266 44 L C -0.034 176.871 176.870 0.059 0.000 1.002 44 L CA -1.090 53.809 54.840 0.099 0.000 0.818 44 L CB 2.480 44.612 42.059 0.122 0.000 1.325 44 L HN -0.170 nan 8.230 nan 0.000 0.418 45 E N 1.912 122.140 120.200 0.047 0.000 2.414 45 E HA -0.034 4.354 4.350 0.063 0.000 0.263 45 E C -0.169 176.447 176.600 0.027 0.000 1.000 45 E CA -0.146 56.273 56.400 0.031 0.000 0.914 45 E CB 0.768 30.486 29.700 0.031 0.000 0.948 45 E HN 0.510 nan 8.360 nan 0.000 0.444 46 E N 3.997 124.204 120.200 0.012 0.000 2.452 46 E HA -0.034 4.354 4.350 0.063 0.000 0.261 46 E C -0.494 176.114 176.600 0.013 0.000 0.987 46 E CA -0.132 56.272 56.400 0.005 0.000 0.926 46 E CB 0.493 30.191 29.700 -0.004 0.000 0.934 46 E HN 0.469 nan 8.360 nan 0.000 0.452 47 I N 5.486 126.064 120.570 0.012 0.000 2.337 47 I HA 0.069 4.277 4.170 0.063 0.000 0.291 47 I C 0.825 176.946 176.117 0.007 0.000 1.046 47 I CA 0.101 61.408 61.300 0.011 0.000 1.324 47 I CB 0.722 38.728 38.000 0.009 0.000 1.409 47 I HN 0.552 nan 8.210 nan 0.000 0.494 48 K N 4.141 124.546 120.400 0.007 0.000 2.438 48 K HA 0.251 4.609 4.320 0.063 0.000 0.206 48 K C -0.122 176.481 176.600 0.005 0.000 1.081 48 K CA -0.056 56.234 56.287 0.006 0.000 1.053 48 K CB 0.905 33.409 32.500 0.006 0.000 0.908 48 K HN 0.471 nan 8.250 nan 0.000 0.556 49 E N 0.801 121.004 120.200 0.005 0.000 2.248 49 E HA 0.069 4.457 4.350 0.063 0.000 0.267 49 E C -0.047 176.555 176.600 0.002 0.000 0.877 49 E CA -0.244 56.159 56.400 0.004 0.000 0.759 49 E CB 2.167 31.871 29.700 0.006 0.000 1.182 49 E HN -0.110 nan 8.360 nan 0.000 0.418 50 Q N 2.138 121.939 119.800 0.001 0.000 2.170 50 Q HA -0.190 4.188 4.340 0.063 0.000 0.203 50 Q C 1.341 177.341 176.000 -0.001 0.000 0.976 50 Q CA 2.189 57.992 55.803 -0.001 0.000 0.858 50 Q CB 0.155 28.892 28.738 -0.001 0.000 0.907 50 Q HN 0.618 nan 8.270 nan 0.000 0.433 51 E N -1.228 118.972 120.200 0.001 0.000 2.204 51 E HA -0.126 4.262 4.350 0.063 0.000 0.194 51 E C 1.724 178.326 176.600 0.003 0.000 0.989 51 E CA 1.321 57.722 56.400 0.002 0.000 0.824 51 E CB -0.168 29.534 29.700 0.004 0.000 0.756 51 E HN 0.218 nan 8.360 nan 0.000 0.477 52 V N 1.316 121.232 119.914 0.004 0.000 2.407 52 V HA -0.173 3.985 4.120 0.063 0.000 0.245 52 V C 2.316 178.410 176.094 -0.000 0.000 1.041 52 V CA 1.257 63.561 62.300 0.007 0.000 1.040 52 V CB 0.089 31.920 31.823 0.012 0.000 0.671 52 V HN 0.223 nan 8.190 nan 0.000 0.455 53 V N 0.384 120.294 119.914 -0.007 0.000 2.427 53 V HA -0.235 3.923 4.120 0.063 0.000 0.248 53 V C 2.244 178.324 176.094 -0.023 0.000 1.051 53 V CA 2.415 64.704 62.300 -0.019 0.000 1.048 53 V CB -0.433 31.377 31.823 -0.021 0.000 0.666 53 V HN 0.572 nan 8.190 nan 0.000 0.456 54 D N 0.635 121.026 120.400 -0.014 0.000 2.104 54 D HA -0.212 4.466 4.640 0.063 0.000 0.194 54 D C 2.195 178.488 176.300 -0.012 0.000 0.994 54 D CA 2.069 56.062 54.000 -0.012 0.000 0.830 54 D CB -0.374 40.422 40.800 -0.006 0.000 0.959 54 D HN 0.689 nan 8.370 nan 0.000 0.452 55 K N 0.745 121.141 120.400 -0.006 0.000 2.057 55 K HA -0.068 4.290 4.320 0.063 0.000 0.207 55 K C 2.139 178.736 176.600 -0.005 0.000 1.049 55 K CA 0.978 57.264 56.287 -0.001 0.000 0.931 55 K CB -0.649 31.855 32.500 0.007 0.000 0.714 55 K HN 0.029 nan 8.250 nan 0.000 0.440 56 V N 1.825 121.731 119.914 -0.014 0.000 2.295 56 V HA -0.255 3.903 4.120 0.063 0.000 0.246 56 V C 2.605 178.660 176.094 -0.066 0.000 1.049 56 V CA 2.114 64.393 62.300 -0.035 0.000 1.024 56 V CB -0.486 31.302 31.823 -0.057 0.000 0.648 56 V HN 0.353 nan 8.190 nan 0.000 0.447 57 M N 0.285 119.847 119.600 -0.063 0.000 2.117 57 M HA -0.166 4.352 4.480 0.063 0.000 0.262 57 M C 2.070 178.350 176.300 -0.033 0.000 1.065 57 M CA 1.985 57.249 55.300 -0.060 0.000 1.114 57 M CB -0.700 31.873 32.600 -0.045 0.000 1.361 57 M HN 0.420 nan 8.290 nan 0.000 0.408 58 E N -1.272 118.916 120.200 -0.020 0.000 2.085 58 E HA -0.207 4.181 4.350 0.063 0.000 0.194 58 E C 1.577 178.175 176.600 -0.004 0.000 0.994 58 E CA 1.951 58.346 56.400 -0.008 0.000 0.801 58 E CB -0.107 29.591 29.700 -0.004 0.000 0.743 58 E HN 0.577 nan 8.360 nan 0.000 0.453 59 T N 1.390 115.943 114.554 -0.002 0.000 2.708 59 T HA -0.162 4.226 4.350 0.063 0.000 0.266 59 T C 1.733 176.441 174.700 0.013 0.000 1.037 59 T CA 1.659 63.766 62.100 0.012 0.000 1.146 59 T CB -0.191 68.692 68.868 0.025 0.000 0.865 59 T HN 0.276 nan 8.240 nan 0.000 0.435 60 L N 0.156 121.377 121.223 -0.004 0.000 2.509 60 L HA 0.413 4.791 4.340 0.063 0.000 0.222 60 L C 0.631 177.502 176.870 0.003 0.000 1.123 60 L CA 0.493 55.335 54.840 0.004 0.000 0.856 60 L CB -0.643 41.403 42.059 -0.022 0.000 0.985 60 L HN -0.124 nan 8.230 nan 0.000 0.456 61 D N 0.585 120.983 120.400 -0.003 0.000 2.551 61 D HA 0.028 4.706 4.640 0.063 0.000 0.223 61 D C 0.821 177.124 176.300 0.005 0.000 1.144 61 D CA 0.182 54.184 54.000 0.003 0.000 1.025 61 D CB -0.183 40.617 40.800 -0.000 0.000 1.085 61 D HN 0.196 nan 8.370 nan 0.000 0.506 62 N N 1.164 119.868 118.700 0.006 0.000 2.396 62 N HA -0.114 4.664 4.740 0.063 0.000 0.180 62 N C 1.060 176.573 175.510 0.005 0.000 1.028 62 N CA 1.005 54.057 53.050 0.004 0.000 0.893 62 N CB 0.277 38.766 38.487 0.002 0.000 0.967 62 N HN 0.483 nan 8.380 nan 0.000 0.440 63 D N -1.675 118.729 120.400 0.006 0.000 2.144 63 D HA 0.109 4.787 4.640 0.063 0.000 0.207 63 D C 1.169 177.474 176.300 0.007 0.000 0.970 63 D CA 1.246 55.250 54.000 0.007 0.000 0.853 63 D CB -0.577 40.229 40.800 0.009 0.000 1.007 63 D HN 0.090 nan 8.370 nan 0.000 0.469 64 G N 0.720 109.525 108.800 0.008 0.000 2.157 64 G HA2 -0.158 3.840 3.960 0.063 0.000 0.114 64 G HA3 -0.158 3.840 3.960 0.063 0.000 0.114 64 G C 0.209 175.113 174.900 0.007 0.000 1.041 64 G CA 0.368 45.472 45.100 0.006 0.000 0.714 64 G HN 0.485 nan 8.290 nan 0.000 0.492 65 D N 0.181 120.587 120.400 0.010 0.000 2.328 65 D HA 0.343 5.021 4.640 0.063 0.000 0.221 65 D C 1.809 178.114 176.300 0.009 0.000 1.072 65 D CA 0.472 54.479 54.000 0.011 0.000 0.850 65 D CB -0.413 40.397 40.800 0.016 0.000 0.922 65 D HN 1.499 nan 8.370 nan 0.000 0.516 66 G N -0.104 108.700 108.800 0.006 0.000 2.184 66 G HA2 -0.284 3.714 3.960 0.063 0.000 0.264 66 G HA3 -0.284 3.714 3.960 0.063 0.000 0.264 66 G C 0.066 174.966 174.900 0.001 0.000 0.975 66 G CA 0.524 45.625 45.100 0.001 0.000 0.642 66 G HN 0.507 nan 8.290 nan 0.000 0.536 67 E N -1.396 118.809 120.200 0.009 0.000 2.393 67 E HA 0.563 4.951 4.350 0.063 0.000 0.265 67 E C -0.715 175.903 176.600 0.031 0.000 0.941 67 E CA -0.612 55.796 56.400 0.013 0.000 0.801 67 E CB 2.129 31.839 29.700 0.017 0.000 1.313 67 E HN 0.307 nan 8.360 nan 0.000 0.435 68 C N 2.427 121.758 119.300 0.052 0.000 2.281 68 C HA 0.368 4.865 4.460 0.063 0.000 0.323 68 C C -0.525 174.593 174.990 0.214 0.000 1.270 68 C CA -0.503 58.579 59.018 0.106 0.000 1.559 68 C CB -1.181 26.624 27.740 0.108 0.000 2.239 68 C HN 0.725 nan 8.230 nan 0.000 0.488 69 D N 3.181 123.679 120.400 0.164 0.000 2.506 69 D HA 0.193 4.871 4.640 0.063 0.000 0.272 69 D C 0.765 177.079 176.300 0.024 0.000 1.214 69 D CA -0.808 53.291 54.000 0.164 0.000 1.067 69 D CB 0.140 40.968 40.800 0.045 0.000 1.117 69 D HN 0.363 nan 8.370 nan 0.000 0.578 70 F N -0.328 119.352 119.950 -0.450 0.000 2.102 70 F HA -0.162 4.394 4.527 0.048 0.000 0.298 70 F C 2.416 178.047 175.800 -0.282 0.000 1.105 70 F CA 1.906 59.407 58.000 -0.832 0.000 1.239 70 F CB -0.325 38.168 39.000 -0.844 0.000 0.991 70 F HN 0.483 nan 8.300 nan 0.000 0.474 71 Q N 0.255 119.901 119.800 -0.257 0.000 2.077 71 Q HA -0.290 4.088 4.340 0.063 0.000 0.206 71 Q C 2.118 178.011 176.000 -0.180 0.000 0.989 71 Q CA 2.424 58.097 55.803 -0.216 0.000 0.853 71 Q CB -0.293 28.394 28.738 -0.086 0.000 0.907 71 Q HN 0.578 nan 8.270 nan 0.000 0.418 72 E N -0.449 119.701 120.200 -0.084 0.000 2.077 72 E HA -0.192 4.196 4.350 0.063 0.000 0.193 72 E C 1.723 178.340 176.600 0.028 0.000 0.989 72 E CA 1.172 57.563 56.400 -0.014 0.000 0.800 72 E CB -0.254 29.467 29.700 0.035 0.000 0.746 72 E HN 0.360 nan 8.360 nan 0.000 0.452 73 F N 1.107 120.968 119.950 -0.148 0.000 2.134 73 F HA -0.218 4.342 4.527 0.055 0.000 0.299 73 F C 2.076 177.793 175.800 -0.139 0.000 1.097 73 F CA 1.226 59.183 58.000 -0.072 0.000 1.264 73 F CB -0.028 38.935 39.000 -0.062 0.000 1.001 73 F HN -0.032 nan 8.300 nan 0.000 0.479 74 M N 0.401 119.709 119.600 -0.487 0.000 2.117 74 M HA -0.136 4.382 4.480 0.063 0.000 0.262 74 M C 2.517 178.632 176.300 -0.309 0.000 1.065 74 M CA 1.647 56.644 55.300 -0.506 0.000 1.114 74 M CB -1.993 30.294 32.600 -0.521 0.000 1.361 74 M HN 0.308 nan 8.290 nan 0.000 0.408 75 A N -0.763 121.944 122.820 -0.188 0.000 1.969 75 A HA -0.178 4.180 4.320 0.063 0.000 0.218 75 A C 2.061 179.614 177.584 -0.051 0.000 1.169 75 A CA 1.057 53.034 52.037 -0.100 0.000 0.635 75 A CB -0.976 17.996 19.000 -0.048 0.000 0.810 75 A HN 0.429 nan 8.150 nan 0.000 0.445 76 F N 0.569 120.391 119.950 -0.213 0.000 2.134 76 F HA -0.119 4.454 4.527 0.075 0.000 0.299 76 F C 2.172 177.825 175.800 -0.245 0.000 1.097 76 F CA 1.679 59.566 58.000 -0.189 0.000 1.264 76 F CB -0.353 38.558 39.000 -0.148 0.000 1.001 76 F HN 0.027 nan 8.300 nan 0.000 0.479 77 V N 0.413 120.038 119.914 -0.482 0.000 2.358 77 V HA -0.268 3.890 4.120 0.063 0.000 0.246 77 V C 2.756 178.653 176.094 -0.328 0.000 1.047 77 V CA 1.703 63.691 62.300 -0.518 0.000 1.035 77 V CB -1.430 30.079 31.823 -0.523 0.000 0.658 77 V HN 0.464 nan 8.190 nan 0.000 0.452 78 A N -0.403 122.271 122.820 -0.243 0.000 1.908 78 A HA -0.282 4.076 4.320 0.063 0.000 0.218 78 A C 2.294 179.794 177.584 -0.140 0.000 1.181 78 A CA 2.382 54.326 52.037 -0.156 0.000 0.627 78 A CB -0.531 18.399 19.000 -0.117 0.000 0.818 78 A HN 0.525 nan 8.150 nan 0.000 0.445 79 M N -0.211 119.294 119.600 -0.157 0.000 2.086 79 M HA -0.118 4.400 4.480 0.063 0.000 0.261 79 M C 1.900 178.100 176.300 -0.166 0.000 1.067 79 M CA 2.095 57.321 55.300 -0.123 0.000 1.116 79 M CB -0.265 32.298 32.600 -0.063 0.000 1.348 79 M HN 0.210 nan 8.290 nan 0.000 0.407 80 V N 0.590 120.319 119.914 -0.309 0.000 2.358 80 V HA -0.234 3.924 4.120 0.063 0.000 0.246 80 V C 2.335 178.341 176.094 -0.147 0.000 1.047 80 V CA 2.295 64.434 62.300 -0.269 0.000 1.035 80 V CB -1.256 30.304 31.823 -0.438 0.000 0.658 80 V HN 0.565 nan 8.190 nan 0.000 0.452 81 T N -0.292 114.184 114.554 -0.130 0.000 2.720 81 T HA -0.213 4.175 4.350 0.063 0.000 0.268 81 T C 1.942 176.627 174.700 -0.026 0.000 1.037 81 T CA 2.129 64.190 62.100 -0.064 0.000 1.144 81 T CB -0.444 68.387 68.868 -0.062 0.000 0.864 81 T HN 0.555 nan 8.240 nan 0.000 0.444 82 T N 1.943 116.483 114.554 -0.024 0.000 2.746 82 T HA -0.006 4.382 4.350 0.063 0.000 0.267 82 T C 2.417 177.152 174.700 0.059 0.000 1.039 82 T CA 1.134 63.264 62.100 0.050 0.000 1.142 82 T CB -0.512 68.370 68.868 0.022 0.000 0.866 82 T HN 0.451 nan 8.240 nan 0.000 0.444 83 A N 0.352 123.167 122.820 -0.008 0.000 1.930 83 A HA -0.103 4.255 4.320 0.063 0.000 0.217 83 A C 2.697 180.284 177.584 0.005 0.000 1.175 83 A CA 1.459 53.493 52.037 -0.006 0.000 0.627 83 A CB -1.343 17.637 19.000 -0.032 0.000 0.815 83 A HN 0.646 nan 8.150 nan 0.000 0.443 84 C N -0.817 118.439 119.300 -0.073 0.000 2.446 84 C HA -0.140 4.357 4.460 0.063 0.000 0.277 84 C C 2.617 177.714 174.990 0.177 0.000 1.275 84 C CA 1.475 60.430 59.018 -0.105 0.000 1.727 84 C CB -1.408 26.044 27.740 -0.480 0.000 2.010 84 C HN 0.764 nan 8.230 nan 0.000 0.486 85 H N 0.241 119.332 119.070 0.035 0.000 2.319 85 H HA -0.153 4.442 4.556 0.065 0.000 0.299 85 H C 2.095 177.489 175.328 0.110 0.000 1.092 85 H CA 2.308 58.401 56.048 0.075 0.000 1.302 85 H CB -0.309 29.464 29.762 0.020 0.000 1.373 85 H HN 0.625 nan 8.280 nan 0.000 0.497 86 E N -0.274 119.846 120.200 -0.134 0.000 2.106 86 E HA -0.151 4.237 4.350 0.063 0.000 0.192 86 E C 2.029 178.580 176.600 -0.081 0.000 0.984 86 E CA 0.764 57.053 56.400 -0.185 0.000 0.806 86 E CB -0.201 29.439 29.700 -0.101 0.000 0.750 86 E HN 0.398 nan 8.360 nan 0.000 0.458 87 F N 0.106 119.969 119.950 -0.145 0.000 2.126 87 F HA -0.192 4.375 4.527 0.067 0.000 0.299 87 F C 1.276 176.844 175.800 -0.387 0.000 1.096 87 F CA 1.357 59.184 58.000 -0.289 0.000 1.255 87 F CB 0.052 38.812 39.000 -0.400 0.000 0.997 87 F HN -0.064 nan 8.300 nan 0.000 0.479 88 F N 0.120 120.120 119.950 0.084 0.000 2.692 88 F HA 0.222 4.792 4.527 0.072 0.000 0.303 88 F C 0.461 176.238 175.800 -0.039 0.000 1.114 88 F CA -0.034 57.992 58.000 0.043 0.000 1.361 88 F CB -0.226 38.834 39.000 0.101 0.000 1.063 88 F HN -0.145 nan 8.300 nan 0.000 0.550 89 E N -0.784 119.420 120.200 0.006 0.000 2.277 89 E HA 0.325 4.713 4.350 0.063 0.000 0.266 89 E C -0.260 176.340 176.600 0.001 0.000 0.901 89 E CA -0.546 55.842 56.400 -0.021 0.000 0.782 89 E CB 1.252 30.884 29.700 -0.112 0.000 1.228 89 E HN 0.189 nan 8.360 nan 0.000 0.424 90 H N 0.000 119.009 119.070 -0.102 0.000 2.539 90 H HA 0.000 4.593 4.556 0.062 0.000 0.296 90 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 90 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496