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 3jrf_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDVLTVSTVN SQDQVTQKPL RDSVKQALKN YFAQLNGQDV NDLYELVLAE DATA SEQUENCE VEQPLLDMVM QYTRGNQTRA ALMMGINRGT LRKKLKKYGM N 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.597 174.600 -0.006 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 9 D N 1.878 122.273 120.400 -0.007 0.000 2.344 9 D HA 0.462 5.108 4.640 0.009 0.000 0.239 9 D C 1.160 177.452 176.300 -0.012 0.000 1.064 9 D CA -0.174 53.821 54.000 -0.009 0.000 0.829 9 D CB 1.785 42.580 40.800 -0.007 0.000 1.129 9 D HN 0.048 nan 8.370 nan 0.000 0.506 10 V N 2.156 122.061 119.914 -0.015 0.000 2.649 10 V HA 0.217 4.342 4.120 0.009 0.000 0.248 10 V C 0.801 176.880 176.094 -0.025 0.000 1.054 10 V CA 0.637 62.925 62.300 -0.020 0.000 1.073 10 V CB -0.649 31.160 31.823 -0.023 0.000 0.699 10 V HN 0.424 nan 8.190 nan 0.000 0.463 11 L N 2.957 124.166 121.223 -0.024 0.000 2.255 11 L HA 0.640 4.986 4.340 0.009 0.000 0.289 11 L C 0.140 176.996 176.870 -0.023 0.000 1.046 11 L CA 0.539 55.363 54.840 -0.027 0.000 0.816 11 L CB 1.115 43.157 42.059 -0.029 0.000 1.197 11 L HN 0.577 nan 8.230 nan 0.000 0.427 12 T N 1.150 115.689 114.554 -0.024 0.000 2.843 12 T HA 0.785 5.141 4.350 0.009 0.000 0.302 12 T C -0.734 173.954 174.700 -0.021 0.000 1.232 12 T CA -0.660 61.428 62.100 -0.020 0.000 1.009 12 T CB 2.041 70.899 68.868 -0.016 0.000 1.254 12 T HN 0.347 nan 8.240 nan 0.000 0.504 13 V N -1.075 118.828 119.914 -0.019 0.000 3.130 13 V HA 0.906 5.032 4.120 0.009 0.000 0.310 13 V C -0.514 175.571 176.094 -0.015 0.000 1.158 13 V CA -0.847 61.442 62.300 -0.019 0.000 1.029 13 V CB 1.694 33.505 31.823 -0.021 0.000 1.057 13 V HN 1.105 nan 8.190 nan 0.000 0.436 14 S N 1.646 117.337 115.700 -0.014 0.000 2.585 14 S HA 0.850 5.326 4.470 0.009 0.000 0.277 14 S C 0.020 174.614 174.600 -0.010 0.000 1.241 14 S CA 0.031 58.224 58.200 -0.011 0.000 1.041 14 S CB 1.365 64.559 63.200 -0.010 0.000 0.987 14 S HN 1.435 nan 8.310 nan 0.000 0.512 15 T N -1.445 113.104 114.554 -0.008 0.000 2.900 15 T HA 0.702 5.057 4.350 0.009 0.000 0.303 15 T C -0.845 173.852 174.700 -0.006 0.000 1.142 15 T CA -0.909 61.187 62.100 -0.007 0.000 1.007 15 T CB 0.944 69.808 68.868 -0.007 0.000 1.156 15 T HN 0.539 nan 8.240 nan 0.000 0.490 16 V N 1.078 120.988 119.914 -0.005 0.000 2.495 16 V HA 0.774 4.900 4.120 0.009 0.000 0.298 16 V C -0.301 175.791 176.094 -0.003 0.000 1.031 16 V CA -1.180 61.117 62.300 -0.004 0.000 0.871 16 V CB 0.780 32.600 31.823 -0.004 0.000 0.988 16 V HN 1.134 nan 8.190 nan 0.000 0.432 17 N N 2.747 121.446 118.700 -0.003 0.000 2.447 17 N HA 0.315 5.061 4.740 0.009 0.000 0.271 17 N C 1.306 176.815 175.510 -0.002 0.000 1.226 17 N CA -0.166 52.883 53.050 -0.002 0.000 0.980 17 N CB 0.947 39.434 38.487 -0.001 0.000 1.206 17 N HN 0.739 nan 8.380 nan 0.000 0.558 18 S N -1.499 114.201 115.700 -0.001 0.000 2.383 18 S HA -0.258 4.218 4.470 0.009 0.000 0.229 18 S C 1.163 175.763 174.600 -0.001 0.000 1.030 18 S CA 0.953 59.152 58.200 -0.001 0.000 1.002 18 S CB -0.603 62.597 63.200 -0.000 0.000 0.829 18 S HN 0.731 nan 8.310 nan 0.000 0.467 19 Q N 0.899 120.698 119.800 -0.001 0.000 2.265 19 Q HA 0.024 4.369 4.340 0.009 0.000 0.217 19 Q C -0.664 175.336 176.000 -0.001 0.000 0.916 19 Q CA 0.168 55.970 55.803 -0.001 0.000 0.948 19 Q CB -0.510 28.228 28.738 -0.001 0.000 1.020 19 Q HN 0.434 nan 8.270 nan 0.000 0.462 20 D N 1.163 121.562 120.400 -0.001 0.000 2.837 20 D HA -0.185 4.461 4.640 0.009 0.000 0.230 20 D C -0.920 175.379 176.300 -0.002 0.000 1.152 20 D CA 0.987 54.986 54.000 -0.002 0.000 0.736 20 D CB -0.785 40.014 40.800 -0.002 0.000 1.084 20 D HN 0.557 nan 8.370 nan 0.000 0.429 21 Q N -0.278 119.521 119.800 -0.002 0.000 2.271 21 Q HA 0.553 4.898 4.340 0.009 0.000 0.258 21 Q C 0.280 176.278 176.000 -0.003 0.000 0.936 21 Q CA -0.724 55.077 55.803 -0.002 0.000 0.909 21 Q CB 2.319 31.056 28.738 -0.002 0.000 1.253 21 Q HN -0.052 nan 8.270 nan 0.000 0.440 22 V N 1.687 121.599 119.914 -0.003 0.000 3.083 22 V HA 0.560 4.685 4.120 0.009 0.000 0.306 22 V C 0.234 176.326 176.094 -0.004 0.000 1.077 22 V CA -0.066 62.232 62.300 -0.004 0.000 1.073 22 V CB 1.661 33.481 31.823 -0.004 0.000 1.081 22 V HN 0.928 nan 8.190 nan 0.000 0.474 23 T N 1.855 116.406 114.554 -0.005 0.000 3.343 23 T HA 0.224 4.579 4.350 0.009 0.000 0.383 23 T C -1.338 173.358 174.700 -0.006 0.000 1.615 23 T CA -0.749 61.348 62.100 -0.005 0.000 1.153 23 T CB 1.423 70.289 68.868 -0.004 0.000 1.434 23 T HN 0.554 nan 8.240 nan 0.000 0.476 24 Q N 2.664 122.461 119.800 -0.006 0.000 2.312 24 Q HA 0.590 4.936 4.340 0.009 0.000 0.236 24 Q C -0.047 175.948 176.000 -0.007 0.000 0.965 24 Q CA -0.383 55.415 55.803 -0.008 0.000 0.894 24 Q CB 1.414 30.147 28.738 -0.009 0.000 1.225 24 Q HN 0.852 nan 8.270 nan 0.000 0.478 25 K N -0.615 119.780 120.400 -0.009 0.000 2.532 25 K HA 0.637 4.962 4.320 0.009 0.000 0.265 25 K C -2.919 173.675 176.600 -0.010 0.000 0.948 25 K CA -1.969 54.313 56.287 -0.008 0.000 0.842 25 K CB 1.842 34.338 32.500 -0.007 0.000 1.392 25 K HN 0.118 nan 8.250 nan 0.000 0.436 26 P HA -0.028 nan 4.420 nan 0.000 0.269 26 P C 0.468 177.760 177.300 -0.014 0.000 1.215 26 P CA -0.564 62.529 63.100 -0.011 0.000 0.780 26 P CB 0.481 32.177 31.700 -0.007 0.000 0.898 27 L N 4.011 125.223 121.223 -0.018 0.000 2.083 27 L HA -0.160 4.185 4.340 0.009 0.000 0.209 27 L C 2.445 179.303 176.870 -0.021 0.000 1.083 27 L CA 1.645 56.471 54.840 -0.023 0.000 0.752 27 L CB -0.910 41.131 42.059 -0.029 0.000 0.899 27 L HN 0.324 nan 8.230 nan 0.000 0.433 28 R N -0.987 119.504 120.500 -0.015 0.000 2.154 28 R HA -0.228 4.117 4.340 0.009 0.000 0.248 28 R C 1.545 177.841 176.300 -0.006 0.000 1.155 28 R CA 1.988 58.082 56.100 -0.009 0.000 0.979 28 R CB -1.179 29.120 30.300 -0.001 0.000 0.869 28 R HN 0.311 nan 8.270 nan 0.000 0.452 29 D N 0.596 120.993 120.400 -0.006 0.000 2.144 29 D HA -0.069 4.576 4.640 0.009 0.000 0.199 29 D C 1.896 178.191 176.300 -0.009 0.000 0.984 29 D CA 1.515 55.513 54.000 -0.003 0.000 0.834 29 D CB -0.094 40.704 40.800 -0.003 0.000 0.955 29 D HN 0.229 nan 8.370 nan 0.000 0.465 30 S N -0.518 115.172 115.700 -0.016 0.000 2.356 30 S HA -0.102 4.374 4.470 0.009 0.000 0.223 30 S C 2.231 176.812 174.600 -0.032 0.000 1.032 30 S CA 0.598 58.784 58.200 -0.024 0.000 1.005 30 S CB -0.153 63.029 63.200 -0.031 0.000 0.867 30 S HN 0.083 nan 8.310 nan 0.000 0.449 31 V N 1.879 121.773 119.914 -0.033 0.000 2.343 31 V HA -0.191 3.935 4.120 0.009 0.000 0.247 31 V C 2.336 178.408 176.094 -0.035 0.000 1.051 31 V CA 1.566 63.840 62.300 -0.044 0.000 1.036 31 V CB -0.566 31.234 31.823 -0.040 0.000 0.654 31 V HN 0.392 nan 8.190 nan 0.000 0.451 32 K N -0.276 120.117 120.400 -0.012 0.000 2.001 32 K HA -0.301 4.025 4.320 0.009 0.000 0.214 32 K C 2.374 178.971 176.600 -0.004 0.000 1.050 32 K CA 2.226 58.517 56.287 0.007 0.000 0.934 32 K CB -0.312 32.201 32.500 0.021 0.000 0.718 32 K HN 0.476 nan 8.250 nan 0.000 0.443 33 Q N 0.150 119.945 119.800 -0.007 0.000 2.096 33 Q HA -0.249 4.096 4.340 0.009 0.000 0.208 33 Q C 1.980 177.967 176.000 -0.022 0.000 0.993 33 Q CA 1.914 57.713 55.803 -0.006 0.000 0.862 33 Q CB -0.174 28.559 28.738 -0.009 0.000 0.915 33 Q HN 0.386 nan 8.270 nan 0.000 0.416 34 A N 0.758 123.551 122.820 -0.045 0.000 1.859 34 A HA -0.229 4.096 4.320 0.009 0.000 0.217 34 A C 2.072 179.596 177.584 -0.101 0.000 1.198 34 A CA 1.729 53.722 52.037 -0.073 0.000 0.629 34 A CB -1.034 17.906 19.000 -0.099 0.000 0.830 34 A HN 0.471 nan 8.150 nan 0.000 0.446 35 L N -0.931 120.206 121.223 -0.142 0.000 2.079 35 L HA -0.227 4.118 4.340 0.009 0.000 0.210 35 L C 2.670 179.392 176.870 -0.246 0.000 1.081 35 L CA 1.986 56.651 54.840 -0.292 0.000 0.752 35 L CB -0.420 41.503 42.059 -0.227 0.000 0.896 35 L HN 0.470 nan 8.230 nan 0.000 0.433 36 K N 0.246 120.628 120.400 -0.030 0.000 2.103 36 K HA -0.239 4.087 4.320 0.009 0.000 0.207 36 K C 1.915 178.554 176.600 0.064 0.000 1.048 36 K CA 1.845 58.181 56.287 0.081 0.000 0.930 36 K CB -0.021 32.519 32.500 0.067 0.000 0.716 36 K HN 0.159 nan 8.250 nan 0.000 0.444 37 N N -0.625 118.086 118.700 0.019 0.000 2.300 37 N HA -0.167 4.578 4.740 0.009 0.000 0.179 37 N C 1.593 177.140 175.510 0.061 0.000 1.016 37 N CA 0.808 53.880 53.050 0.035 0.000 0.876 37 N CB -0.153 38.345 38.487 0.019 0.000 0.979 37 N HN 0.210 nan 8.380 nan 0.000 0.432 38 Y N 0.278 120.478 120.300 -0.167 0.000 2.145 38 Y HA -0.090 4.464 4.550 0.007 0.000 0.286 38 Y C 1.543 177.411 175.900 -0.054 0.000 1.145 38 Y CA 1.582 59.571 58.100 -0.184 0.000 1.148 38 Y CB -0.808 37.429 38.460 -0.372 0.000 0.981 38 Y HN 0.118 nan 8.280 nan 0.000 0.507 39 F N -0.386 119.544 119.950 -0.032 0.000 2.186 39 F HA -0.132 4.396 4.527 0.003 0.000 0.299 39 F C 2.634 178.378 175.800 -0.092 0.000 1.090 39 F CA 0.459 58.378 58.000 -0.134 0.000 1.307 39 F CB -0.637 38.336 39.000 -0.045 0.000 1.019 39 F HN 0.135 nan 8.300 nan 0.000 0.489 40 A N 0.043 122.958 122.820 0.159 0.000 1.917 40 A HA -0.293 4.033 4.320 0.009 0.000 0.219 40 A C 2.007 179.615 177.584 0.039 0.000 1.182 40 A CA 2.033 54.119 52.037 0.081 0.000 0.633 40 A CB -0.784 18.255 19.000 0.066 0.000 0.819 40 A HN 0.475 nan 8.150 nan 0.000 0.448 41 Q N -0.945 118.870 119.800 0.026 0.000 2.398 41 Q HA 0.272 4.617 4.340 0.009 0.000 0.204 41 Q C 0.040 176.028 176.000 -0.019 0.000 0.932 41 Q CA -0.275 55.535 55.803 0.011 0.000 0.916 41 Q CB 0.022 28.778 28.738 0.031 0.000 1.024 41 Q HN 0.596 nan 8.270 nan 0.000 0.504 42 L N 1.309 122.492 121.223 -0.066 0.000 2.452 42 L HA 0.100 4.445 4.340 0.009 0.000 0.267 42 L C 0.299 177.147 176.870 -0.037 0.000 1.188 42 L CA 0.231 55.023 54.840 -0.079 0.000 0.821 42 L CB 0.384 42.358 42.059 -0.140 0.000 1.102 42 L HN 0.163 nan 8.230 nan 0.000 0.470 43 N N 1.643 120.324 118.700 -0.032 0.000 2.790 43 N HA 0.154 4.899 4.740 0.009 0.000 0.256 43 N C 0.388 175.881 175.510 -0.028 0.000 1.409 43 N CA 0.282 53.317 53.050 -0.025 0.000 0.799 43 N CB 1.383 39.861 38.487 -0.015 0.000 1.170 43 N HN 0.957 nan 8.380 nan 0.000 0.507 44 G N 1.657 110.434 108.800 -0.039 0.000 2.225 44 G HA2 -0.309 3.657 3.960 0.009 0.000 0.267 44 G HA3 -0.309 3.657 3.960 0.009 0.000 0.267 44 G C 0.027 174.909 174.900 -0.030 0.000 1.024 44 G CA 0.187 45.263 45.100 -0.039 0.000 0.784 44 G HN 0.534 nan 8.290 nan 0.000 0.507 45 Q N 1.136 120.916 119.800 -0.032 0.000 2.286 45 Q HA 0.353 4.698 4.340 0.009 0.000 0.257 45 Q C 0.296 176.286 176.000 -0.018 0.000 0.941 45 Q CA -0.238 55.553 55.803 -0.020 0.000 0.912 45 Q CB 1.043 29.770 28.738 -0.019 0.000 1.192 45 Q HN 0.646 nan 8.270 nan 0.000 0.410 46 D N 1.183 121.581 120.400 -0.003 0.000 2.443 46 D HA 0.062 4.708 4.640 0.009 0.000 0.239 46 D C -0.500 175.816 176.300 0.026 0.000 1.136 46 D CA -0.160 53.843 54.000 0.006 0.000 0.879 46 D CB 0.813 41.619 40.800 0.011 0.000 1.195 46 D HN 0.060 nan 8.370 nan 0.000 0.443 47 V N 2.705 122.646 119.914 0.044 0.000 2.435 47 V HA 0.257 4.383 4.120 0.009 0.000 0.290 47 V C 1.146 177.301 176.094 0.102 0.000 1.030 47 V CA -0.741 61.618 62.300 0.099 0.000 0.881 47 V CB 0.951 32.868 31.823 0.156 0.000 0.983 47 V HN 0.777 nan 8.190 nan 0.000 0.445 48 N N 1.870 120.636 118.700 0.111 0.000 2.557 48 N HA 0.091 4.836 4.740 0.009 0.000 0.217 48 N C -0.318 175.251 175.510 0.099 0.000 1.062 48 N CA 0.045 53.147 53.050 0.088 0.000 0.863 48 N CB 0.858 39.385 38.487 0.067 0.000 1.390 48 N HN 0.716 nan 8.380 nan 0.000 0.445 49 D N 1.648 122.116 120.400 0.113 0.000 2.613 49 D HA 0.102 4.747 4.640 0.009 0.000 0.312 49 D C 0.366 176.739 176.300 0.123 0.000 1.202 49 D CA -0.203 53.864 54.000 0.112 0.000 0.825 49 D CB 1.600 42.452 40.800 0.086 0.000 1.113 49 D HN 0.166 nan 8.370 nan 0.000 0.502 50 L N 0.551 121.868 121.223 0.157 0.000 2.270 50 L HA 0.028 4.374 4.340 0.009 0.000 0.210 50 L C 1.760 178.699 176.870 0.116 0.000 1.104 50 L CA 1.192 56.120 54.840 0.147 0.000 0.804 50 L CB -0.344 41.849 42.059 0.223 0.000 0.937 50 L HN 0.238 nan 8.230 nan 0.000 0.450 51 Y N 0.222 120.555 120.300 0.055 0.000 2.220 51 Y HA -0.162 4.393 4.550 0.009 0.000 0.291 51 Y C 2.191 178.109 175.900 0.030 0.000 1.129 51 Y CA 1.661 59.785 58.100 0.039 0.000 1.161 51 Y CB 0.199 38.682 38.460 0.039 0.000 0.997 51 Y HN 0.201 nan 8.280 nan 0.000 0.522 52 E N -0.104 120.160 120.200 0.106 0.000 2.482 52 E HA -0.037 4.318 4.350 0.009 0.000 0.196 52 E C 1.683 178.265 176.600 -0.030 0.000 1.047 52 E CA 0.315 56.736 56.400 0.035 0.000 0.869 52 E CB -0.150 29.614 29.700 0.106 0.000 0.836 52 E HN 0.525 nan 8.360 nan 0.000 0.520 53 L N -1.052 120.140 121.223 -0.051 0.000 2.130 53 L HA -0.037 4.308 4.340 0.009 0.000 0.200 53 L C 1.875 178.664 176.870 -0.136 0.000 1.075 53 L CA 0.758 55.551 54.840 -0.078 0.000 0.768 53 L CB -0.071 41.934 42.059 -0.090 0.000 0.933 53 L HN -0.020 nan 8.230 nan 0.000 0.451 54 V N -0.437 119.370 119.914 -0.180 0.000 2.307 54 V HA -0.256 3.869 4.120 0.009 0.000 0.245 54 V C 2.437 178.401 176.094 -0.216 0.000 1.045 54 V CA 1.569 63.749 62.300 -0.200 0.000 1.024 54 V CB -0.529 31.178 31.823 -0.193 0.000 0.651 54 V HN 0.388 nan 8.190 nan 0.000 0.449 55 L N 0.984 122.022 121.223 -0.309 0.000 1.997 55 L HA -0.255 4.091 4.340 0.009 0.000 0.216 55 L C 2.497 179.296 176.870 -0.119 0.000 1.074 55 L CA 2.605 57.288 54.840 -0.260 0.000 0.763 55 L CB -0.953 40.905 42.059 -0.336 0.000 0.890 55 L HN 0.286 nan 8.230 nan 0.000 0.434 56 A N -1.511 121.276 122.820 -0.055 0.000 1.978 56 A HA -0.237 4.088 4.320 0.009 0.000 0.220 56 A C 2.153 179.641 177.584 -0.159 0.000 1.170 56 A CA 1.735 53.777 52.037 0.008 0.000 0.636 56 A CB -0.555 18.511 19.000 0.111 0.000 0.810 56 A HN 0.517 nan 8.150 nan 0.000 0.448 57 E N -1.363 118.746 120.200 -0.151 0.000 2.476 57 E HA 0.201 4.557 4.350 0.009 0.000 0.191 57 E C 0.980 177.479 176.600 -0.168 0.000 1.064 57 E CA 0.417 56.718 56.400 -0.164 0.000 0.866 57 E CB 0.227 29.836 29.700 -0.152 0.000 0.952 57 E HN 0.278 nan 8.360 nan 0.000 0.492 58 V N -1.086 118.723 119.914 -0.175 0.000 3.141 58 V HA 0.018 4.144 4.120 0.009 0.000 0.225 58 V C 1.637 177.639 176.094 -0.153 0.000 1.352 58 V CA 0.233 62.446 62.300 -0.146 0.000 1.316 58 V CB 0.092 31.842 31.823 -0.123 0.000 1.126 58 V HN 0.117 nan 8.190 nan 0.000 0.493 59 E N 0.516 120.622 120.200 -0.157 0.000 2.065 59 E HA -0.348 4.007 4.350 0.009 0.000 0.201 59 E C 2.143 178.577 176.600 -0.278 0.000 1.016 59 E CA 2.247 58.556 56.400 -0.152 0.000 0.818 59 E CB -0.106 29.572 29.700 -0.035 0.000 0.749 59 E HN 0.601 nan 8.360 nan 0.000 0.453 60 Q N -0.331 119.162 119.800 -0.513 0.000 1.985 60 Q HA -0.167 4.178 4.340 0.009 0.000 0.207 60 Q C -0.732 175.122 176.000 -0.244 0.000 0.996 60 Q CA 2.099 57.586 55.803 -0.527 0.000 0.851 60 Q CB -0.871 27.517 28.738 -0.582 0.000 0.921 60 Q HN 0.342 nan 8.270 nan 0.000 0.418 61 P HA -0.108 nan 4.420 nan 0.000 0.237 61 P C 1.127 178.373 177.300 -0.089 0.000 1.178 61 P CA 0.810 63.840 63.100 -0.116 0.000 0.766 61 P CB 0.115 31.753 31.700 -0.103 0.000 0.876 62 L N -0.601 120.564 121.223 -0.096 0.000 2.131 62 L HA 0.002 4.348 4.340 0.009 0.000 0.206 62 L C 2.336 179.180 176.870 -0.045 0.000 1.087 62 L CA 1.496 56.296 54.840 -0.066 0.000 0.767 62 L CB -1.277 40.745 42.059 -0.061 0.000 0.917 62 L HN -0.199 nan 8.230 nan 0.000 0.441 63 L N -0.624 120.570 121.223 -0.049 0.000 2.044 63 L HA -0.150 4.196 4.340 0.009 0.000 0.205 63 L C 2.316 179.180 176.870 -0.010 0.000 1.075 63 L CA 1.389 56.221 54.840 -0.013 0.000 0.747 63 L CB -0.832 41.230 42.059 0.006 0.000 0.903 63 L HN 0.244 nan 8.230 nan 0.000 0.435 64 D N -0.115 120.266 120.400 -0.032 0.000 2.157 64 D HA -0.246 4.399 4.640 0.009 0.000 0.191 64 D C 2.145 178.443 176.300 -0.003 0.000 1.004 64 D CA 1.703 55.690 54.000 -0.021 0.000 0.854 64 D CB 0.086 40.859 40.800 -0.044 0.000 0.936 64 D HN 0.086 nan 8.370 nan 0.000 0.446 65 M N -0.306 119.289 119.600 -0.008 0.000 2.334 65 M HA 0.012 4.498 4.480 0.009 0.000 0.266 65 M C 2.358 178.685 176.300 0.045 0.000 1.082 65 M CA 0.539 55.846 55.300 0.011 0.000 1.141 65 M CB -0.592 31.998 32.600 -0.017 0.000 1.380 65 M HN 0.145 nan 8.290 nan 0.000 0.440 66 V N -1.699 118.234 119.914 0.032 0.000 2.719 66 V HA -0.107 4.018 4.120 0.009 0.000 0.252 66 V C 2.133 178.295 176.094 0.114 0.000 1.065 66 V CA 0.894 63.235 62.300 0.069 0.000 1.086 66 V CB -0.409 31.433 31.823 0.031 0.000 0.700 66 V HN 0.219 nan 8.190 nan 0.000 0.467 67 M N 0.102 119.745 119.600 0.071 0.000 2.134 67 M HA -0.063 4.423 4.480 0.009 0.000 0.262 67 M C 2.372 178.709 176.300 0.061 0.000 1.076 67 M CA 2.174 57.510 55.300 0.059 0.000 1.143 67 M CB -1.297 31.326 32.600 0.038 0.000 1.346 67 M HN 0.481 nan 8.290 nan 0.000 0.421 68 Q N -0.552 119.284 119.800 0.060 0.000 2.133 68 Q HA -0.263 4.083 4.340 0.009 0.000 0.208 68 Q C 2.025 178.075 176.000 0.082 0.000 0.991 68 Q CA 2.200 58.037 55.803 0.057 0.000 0.867 68 Q CB -0.303 28.469 28.738 0.056 0.000 0.911 68 Q HN 0.500 nan 8.270 nan 0.000 0.417 69 Y N 0.260 120.555 120.300 -0.007 0.000 2.133 69 Y HA -0.151 4.406 4.550 0.011 0.000 0.287 69 Y C 2.181 178.079 175.900 -0.004 0.000 1.134 69 Y CA 1.809 59.905 58.100 -0.006 0.000 1.133 69 Y CB -0.442 38.014 38.460 -0.007 0.000 0.987 69 Y HN 0.218 nan 8.280 nan 0.000 0.502 70 T N -1.437 113.160 114.554 0.071 0.000 3.380 70 T HA 0.105 4.461 4.350 0.009 0.000 0.250 70 T C 0.786 175.461 174.700 -0.042 0.000 1.082 70 T CA 0.354 62.443 62.100 -0.018 0.000 0.968 70 T CB -0.705 68.208 68.868 0.076 0.000 1.027 70 T HN 0.371 nan 8.240 nan 0.000 0.575 71 R N -0.224 120.241 120.500 -0.057 0.000 3.741 71 R HA -0.197 4.148 4.340 0.009 0.000 0.292 71 R C 1.360 177.649 176.300 -0.018 0.000 1.176 71 R CA 1.101 57.174 56.100 -0.046 0.000 0.794 71 R CB -1.765 28.493 30.300 -0.070 0.000 1.213 71 R HN 1.093 nan 8.270 nan 0.000 0.494 72 G N -1.477 107.323 108.800 -0.000 0.000 2.213 72 G HA2 -0.362 3.604 3.960 0.009 0.000 0.236 72 G HA3 -0.362 3.604 3.960 0.009 0.000 0.236 72 G C -0.044 174.862 174.900 0.010 0.000 0.991 72 G CA 0.001 45.105 45.100 0.007 0.000 0.629 72 G HN 0.472 nan 8.290 nan 0.000 0.517 73 N N 1.701 120.405 118.700 0.007 0.000 2.434 73 N HA 0.218 4.964 4.740 0.009 0.000 0.273 73 N C 1.658 177.179 175.510 0.019 0.000 1.210 73 N CA 0.472 53.527 53.050 0.009 0.000 0.992 73 N CB 0.079 38.568 38.487 0.003 0.000 1.355 73 N HN 0.615 nan 8.380 nan 0.000 0.495 74 Q N 1.028 120.838 119.800 0.018 0.000 2.156 74 Q HA -0.217 4.129 4.340 0.009 0.000 0.211 74 Q C 0.969 176.982 176.000 0.022 0.000 0.995 74 Q CA 2.249 58.065 55.803 0.021 0.000 0.877 74 Q CB 0.024 28.772 28.738 0.018 0.000 0.920 74 Q HN 0.631 nan 8.270 nan 0.000 0.416 75 T N 0.064 114.629 114.554 0.018 0.000 2.701 75 T HA -0.122 4.234 4.350 0.009 0.000 0.263 75 T C 1.745 176.459 174.700 0.024 0.000 1.040 75 T CA 1.100 63.211 62.100 0.018 0.000 1.147 75 T CB -0.174 68.702 68.868 0.013 0.000 0.865 75 T HN 0.239 nan 8.240 nan 0.000 0.426 76 R N 0.732 121.247 120.500 0.026 0.000 2.091 76 R HA -0.023 4.322 4.340 0.009 0.000 0.238 76 R C 2.773 179.104 176.300 0.051 0.000 1.136 76 R CA 1.293 57.415 56.100 0.037 0.000 0.959 76 R CB -0.496 29.826 30.300 0.037 0.000 0.856 76 R HN 0.388 nan 8.270 nan 0.000 0.437 77 A N 0.886 123.736 122.820 0.051 0.000 1.865 77 A HA -0.193 4.132 4.320 0.009 0.000 0.217 77 A C 2.346 179.953 177.584 0.039 0.000 1.191 77 A CA 1.923 53.993 52.037 0.054 0.000 0.623 77 A CB -0.906 18.123 19.000 0.049 0.000 0.826 77 A HN 0.445 nan 8.150 nan 0.000 0.444 78 A N -1.012 121.828 122.820 0.032 0.000 1.940 78 A HA -0.024 4.302 4.320 0.009 0.000 0.219 78 A C 2.074 179.672 177.584 0.024 0.000 1.176 78 A CA 1.765 53.818 52.037 0.026 0.000 0.631 78 A CB -0.529 18.485 19.000 0.023 0.000 0.814 78 A HN 0.416 nan 8.150 nan 0.000 0.446 79 L N -1.424 119.814 121.223 0.026 0.000 2.109 79 L HA -0.038 4.308 4.340 0.009 0.000 0.207 79 L C 2.648 179.532 176.870 0.024 0.000 1.086 79 L CA 1.871 56.724 54.840 0.023 0.000 0.760 79 L CB -0.478 41.596 42.059 0.024 0.000 0.910 79 L HN 0.529 nan 8.230 nan 0.000 0.437 80 M N -1.462 118.156 119.600 0.031 0.000 2.108 80 M HA -0.267 4.219 4.480 0.009 0.000 0.261 80 M C 2.085 178.391 176.300 0.009 0.000 1.066 80 M CA 1.870 57.185 55.300 0.026 0.000 1.107 80 M CB -0.021 32.606 32.600 0.045 0.000 1.356 80 M HN 0.199 nan 8.290 nan 0.000 0.406 81 M N -1.047 118.560 119.600 0.012 0.000 2.558 81 M HA 0.120 4.606 4.480 0.009 0.000 0.255 81 M C 1.107 177.412 176.300 0.009 0.000 1.113 81 M CA 0.871 56.175 55.300 0.006 0.000 1.097 81 M CB 0.189 32.796 32.600 0.011 0.000 1.426 81 M HN 0.614 nan 8.290 nan 0.000 0.488 82 G N 2.297 111.104 108.800 0.012 0.000 2.143 82 G HA2 -0.242 3.723 3.960 0.009 0.000 0.248 82 G HA3 -0.242 3.723 3.960 0.009 0.000 0.248 82 G C 0.137 175.046 174.900 0.014 0.000 0.991 82 G CA 0.516 45.623 45.100 0.012 0.000 0.689 82 G HN 0.609 nan 8.290 nan 0.000 0.522 83 I N -3.316 117.264 120.570 0.017 0.000 2.910 83 I HA 0.568 4.743 4.170 0.009 0.000 0.310 83 I C 0.369 176.497 176.117 0.018 0.000 1.043 83 I CA -1.442 59.870 61.300 0.019 0.000 1.053 83 I CB 1.399 39.412 38.000 0.023 0.000 1.242 83 I HN 0.003 nan 8.210 nan 0.000 0.452 84 N N 2.052 120.762 118.700 0.017 0.000 2.374 84 N HA -0.013 4.732 4.740 0.009 0.000 0.241 84 N C 0.774 176.294 175.510 0.016 0.000 1.262 84 N CA 0.156 53.215 53.050 0.015 0.000 0.880 84 N CB 0.904 39.399 38.487 0.013 0.000 1.105 84 N HN 0.644 nan 8.380 nan 0.000 0.438 85 R N 1.831 122.340 120.500 0.015 0.000 2.193 85 R HA -0.086 4.260 4.340 0.009 0.000 0.229 85 R C 1.767 178.076 176.300 0.014 0.000 1.110 85 R CA 1.527 57.636 56.100 0.015 0.000 0.988 85 R CB -0.243 30.064 30.300 0.013 0.000 0.871 85 R HN 0.724 nan 8.270 nan 0.000 0.458 86 G N -1.336 107.471 108.800 0.012 0.000 2.459 86 G HA2 -0.132 3.834 3.960 0.009 0.000 0.213 86 G HA3 -0.132 3.834 3.960 0.009 0.000 0.213 86 G C 1.245 176.152 174.900 0.012 0.000 1.155 86 G CA 0.626 45.732 45.100 0.010 0.000 0.811 86 G HN 0.251 nan 8.290 nan 0.000 0.534 87 T N 1.598 116.161 114.554 0.014 0.000 2.720 87 T HA -0.176 4.179 4.350 0.009 0.000 0.268 87 T C 2.227 176.941 174.700 0.022 0.000 1.037 87 T CA 1.376 63.487 62.100 0.017 0.000 1.144 87 T CB -0.253 68.628 68.868 0.021 0.000 0.864 87 T HN 0.152 nan 8.240 nan 0.000 0.444 88 L N 1.682 122.920 121.223 0.025 0.000 2.083 88 L HA -0.036 4.310 4.340 0.009 0.000 0.209 88 L C 2.330 179.218 176.870 0.030 0.000 1.083 88 L CA 1.602 56.462 54.840 0.032 0.000 0.752 88 L CB -0.580 41.497 42.059 0.030 0.000 0.899 88 L HN 0.124 nan 8.230 nan 0.000 0.433 89 R N -0.116 120.396 120.500 0.021 0.000 2.073 89 R HA -0.170 4.176 4.340 0.009 0.000 0.234 89 R C 2.258 178.565 176.300 0.011 0.000 1.134 89 R CA 1.766 57.876 56.100 0.016 0.000 0.952 89 R CB -0.556 29.750 30.300 0.010 0.000 0.850 89 R HN 0.373 nan 8.270 nan 0.000 0.433 90 K N 1.133 121.536 120.400 0.004 0.000 2.032 90 K HA -0.138 4.188 4.320 0.009 0.000 0.209 90 K C 2.091 178.676 176.600 -0.025 0.000 1.048 90 K CA 1.497 57.777 56.287 -0.012 0.000 0.927 90 K CB -0.040 32.453 32.500 -0.012 0.000 0.712 90 K HN 0.138 nan 8.250 nan 0.000 0.441 91 K N 0.608 121.011 120.400 0.005 0.000 2.147 91 K HA -0.107 4.218 4.320 0.009 0.000 0.205 91 K C 2.064 178.705 176.600 0.068 0.000 1.049 91 K CA 1.011 57.316 56.287 0.029 0.000 0.936 91 K CB -0.096 32.469 32.500 0.110 0.000 0.722 91 K HN 0.125 nan 8.250 nan 0.000 0.446 92 L N 1.476 122.736 121.223 0.062 0.000 2.109 92 L HA -0.140 4.205 4.340 0.009 0.000 0.207 92 L C 2.600 179.493 176.870 0.039 0.000 1.086 92 L CA 1.072 55.959 54.840 0.079 0.000 0.760 92 L CB -0.455 41.638 42.059 0.056 0.000 0.910 92 L HN 0.173 nan 8.230 nan 0.000 0.437 93 K N 0.948 121.346 120.400 -0.004 0.000 2.032 93 K HA -0.278 4.047 4.320 0.009 0.000 0.209 93 K C 2.164 178.713 176.600 -0.085 0.000 1.048 93 K CA 1.707 57.975 56.287 -0.031 0.000 0.927 93 K CB -0.289 32.190 32.500 -0.035 0.000 0.712 93 K HN 0.134 nan 8.250 nan 0.000 0.441 94 K N -0.162 120.129 120.400 -0.182 0.000 2.074 94 K HA -0.181 4.144 4.320 0.009 0.000 0.209 94 K C 1.135 177.437 176.600 -0.495 0.000 1.048 94 K CA 1.780 57.825 56.287 -0.405 0.000 0.926 94 K CB -0.110 31.995 32.500 -0.659 0.000 0.713 94 K HN 0.354 nan 8.250 nan 0.000 0.444 95 Y N -0.532 119.764 120.300 -0.006 0.000 2.485 95 Y HA 0.269 4.823 4.550 0.006 0.000 0.260 95 Y C 0.818 176.713 175.900 -0.007 0.000 1.173 95 Y CA 0.051 58.146 58.100 -0.009 0.000 1.252 95 Y CB 0.648 39.099 38.460 -0.013 0.000 1.123 95 Y HN 0.204 nan 8.280 nan 0.000 0.524 96 G N 1.670 110.513 108.800 0.072 0.000 2.370 96 G HA2 -0.310 3.655 3.960 0.009 0.000 0.293 96 G HA3 -0.310 3.655 3.960 0.009 0.000 0.293 96 G C 0.172 175.110 174.900 0.064 0.000 0.992 96 G CA 0.304 45.434 45.100 0.050 0.000 1.247 96 G HN 0.444 nan 8.290 nan 0.000 0.505 97 M N 0.379 120.022 119.600 0.072 0.000 2.869 97 M HA 0.182 4.667 4.480 0.009 0.000 0.338 97 M C 0.559 176.882 176.300 0.038 0.000 1.227 97 M CA -0.629 54.705 55.300 0.056 0.000 0.946 97 M CB 0.038 32.679 32.600 0.068 0.000 1.299 97 M HN 0.255 nan 8.290 nan 0.000 0.518 98 N N 0.000 118.718 118.700 0.030 0.000 1.763 98 N HA 0.000 4.745 4.740 0.009 0.000 0.220 98 N CA 0.000 53.062 53.050 0.020 0.000 0.885 98 N CB 0.000 38.495 38.487 0.014 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667