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 3jr9_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 -0.005 0.000 1.055 8 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 9 D N 1.120 121.515 120.400 -0.007 0.000 2.365 9 D HA 0.332 4.977 4.640 0.009 0.000 0.235 9 D C 0.985 177.278 176.300 -0.012 0.000 1.368 9 D CA 0.138 54.133 54.000 -0.008 0.000 1.001 9 D CB 1.566 42.362 40.800 -0.006 0.000 1.364 9 D HN 0.084 nan 8.370 nan 0.000 0.577 10 V N 1.535 121.440 119.914 -0.015 0.000 2.548 10 V HA 0.192 4.317 4.120 0.009 0.000 0.249 10 V C 0.846 176.925 176.094 -0.024 0.000 1.055 10 V CA 0.832 63.120 62.300 -0.020 0.000 1.065 10 V CB -0.585 31.224 31.823 -0.024 0.000 0.681 10 V HN 0.456 nan 8.190 nan 0.000 0.462 11 L N 3.140 124.349 121.223 -0.023 0.000 2.272 11 L HA 0.609 4.955 4.340 0.009 0.000 0.284 11 L C -0.029 176.828 176.870 -0.022 0.000 1.045 11 L CA 0.219 55.043 54.840 -0.026 0.000 0.842 11 L CB 1.044 43.087 42.059 -0.028 0.000 1.224 11 L HN 0.509 nan 8.230 nan 0.000 0.430 12 T N 0.140 114.680 114.554 -0.022 0.000 2.916 12 T HA 0.711 5.066 4.350 0.009 0.000 0.305 12 T C -0.374 174.314 174.700 -0.019 0.000 1.119 12 T CA -0.795 61.294 62.100 -0.018 0.000 1.008 12 T CB 2.071 70.931 68.868 -0.015 0.000 1.129 12 T HN 0.200 nan 8.240 nan 0.000 0.480 13 V N -0.482 119.422 119.914 -0.018 0.000 2.994 13 V HA 0.881 5.006 4.120 0.009 0.000 0.318 13 V C -0.137 175.949 176.094 -0.014 0.000 1.085 13 V CA -0.891 61.399 62.300 -0.018 0.000 0.998 13 V CB 1.711 33.522 31.823 -0.020 0.000 1.063 13 V HN 1.031 nan 8.190 nan 0.000 0.447 14 S N 1.935 117.628 115.700 -0.013 0.000 2.480 14 S HA 0.675 5.150 4.470 0.009 0.000 0.286 14 S C 0.200 174.794 174.600 -0.009 0.000 1.180 14 S CA -0.175 58.019 58.200 -0.010 0.000 1.075 14 S CB 1.062 64.256 63.200 -0.009 0.000 0.996 14 S HN 1.245 nan 8.310 nan 0.000 0.487 15 T N -0.703 113.847 114.554 -0.008 0.000 2.932 15 T HA 0.782 5.138 4.350 0.009 0.000 0.289 15 T C -0.372 174.325 174.700 -0.005 0.000 1.039 15 T CA -0.888 61.208 62.100 -0.007 0.000 1.024 15 T CB 1.064 69.928 68.868 -0.006 0.000 1.090 15 T HN 0.436 nan 8.240 nan 0.000 0.496 16 V N 0.935 120.846 119.914 -0.005 0.000 2.604 16 V HA 0.737 4.863 4.120 0.009 0.000 0.305 16 V C -0.488 175.604 176.094 -0.003 0.000 1.043 16 V CA -1.254 61.044 62.300 -0.004 0.000 0.888 16 V CB 0.997 32.818 31.823 -0.004 0.000 0.995 16 V HN 1.131 nan 8.190 nan 0.000 0.429 17 N N 2.115 120.814 118.700 -0.002 0.000 2.502 17 N HA 0.331 5.076 4.740 0.009 0.000 0.280 17 N C 1.166 176.675 175.510 -0.001 0.000 1.223 17 N CA -0.252 52.797 53.050 -0.001 0.000 0.966 17 N CB 1.062 39.548 38.487 -0.001 0.000 1.203 17 N HN 0.710 nan 8.380 nan 0.000 0.565 18 S N -1.344 114.355 115.700 -0.001 0.000 2.420 18 S HA -0.281 4.194 4.470 0.009 0.000 0.237 18 S C 1.134 175.734 174.600 -0.001 0.000 1.023 18 S CA 1.175 59.374 58.200 -0.000 0.000 0.991 18 S CB -0.577 62.623 63.200 -0.000 0.000 0.792 18 S HN 0.785 nan 8.310 nan 0.000 0.488 19 Q N 0.905 120.705 119.800 -0.001 0.000 2.217 19 Q HA 0.087 4.432 4.340 0.009 0.000 0.226 19 Q C -0.734 175.265 176.000 -0.001 0.000 0.875 19 Q CA -0.078 55.724 55.803 -0.001 0.000 0.974 19 Q CB -0.421 28.317 28.738 -0.000 0.000 1.079 19 Q HN 0.366 nan 8.270 nan 0.000 0.463 20 D N 1.057 121.456 120.400 -0.001 0.000 2.811 20 D HA -0.196 4.449 4.640 0.009 0.000 0.231 20 D C -0.920 175.379 176.300 -0.002 0.000 1.157 20 D CA 1.026 55.025 54.000 -0.002 0.000 0.716 20 D CB -0.505 40.294 40.800 -0.001 0.000 1.077 20 D HN 0.588 nan 8.370 nan 0.000 0.428 21 Q N 0.068 119.867 119.800 -0.002 0.000 2.303 21 Q HA 0.473 4.819 4.340 0.009 0.000 0.257 21 Q C 0.165 176.163 176.000 -0.002 0.000 0.941 21 Q CA -0.554 55.248 55.803 -0.002 0.000 0.931 21 Q CB 2.185 30.922 28.738 -0.001 0.000 1.215 21 Q HN -0.035 nan 8.270 nan 0.000 0.437 22 V N 2.186 122.099 119.914 -0.003 0.000 2.732 22 V HA 0.522 4.647 4.120 0.009 0.000 0.297 22 V C 0.259 176.351 176.094 -0.003 0.000 1.060 22 V CA -0.073 62.225 62.300 -0.003 0.000 1.038 22 V CB 1.589 33.410 31.823 -0.004 0.000 1.003 22 V HN 0.892 nan 8.190 nan 0.000 0.481 23 T N 2.906 117.457 114.554 -0.004 0.000 3.225 23 T HA 0.266 4.621 4.350 0.009 0.000 0.356 23 T C -1.245 173.452 174.700 -0.005 0.000 1.460 23 T CA -0.763 61.335 62.100 -0.004 0.000 1.126 23 T CB 1.641 70.507 68.868 -0.003 0.000 1.321 23 T HN 0.551 nan 8.240 nan 0.000 0.478 24 Q N 2.766 122.563 119.800 -0.005 0.000 2.354 24 Q HA 0.473 4.819 4.340 0.009 0.000 0.244 24 Q C -0.090 175.906 176.000 -0.006 0.000 0.969 24 Q CA -0.236 55.563 55.803 -0.007 0.000 0.885 24 Q CB 1.418 30.152 28.738 -0.007 0.000 1.241 24 Q HN 0.814 nan 8.270 nan 0.000 0.461 25 K N 0.353 120.748 120.400 -0.008 0.000 2.498 25 K HA 0.591 4.916 4.320 0.009 0.000 0.254 25 K C -2.905 173.690 176.600 -0.009 0.000 0.933 25 K CA -1.997 54.285 56.287 -0.007 0.000 0.806 25 K CB 1.979 34.475 32.500 -0.006 0.000 1.301 25 K HN 0.112 nan 8.250 nan 0.000 0.432 26 P HA -0.080 nan 4.420 nan 0.000 0.266 26 P C 0.617 177.910 177.300 -0.012 0.000 1.195 26 P CA -0.423 62.672 63.100 -0.009 0.000 0.768 26 P CB 0.434 32.131 31.700 -0.005 0.000 0.838 27 L N 4.922 126.135 121.223 -0.016 0.000 2.127 27 L HA -0.187 4.159 4.340 0.009 0.000 0.211 27 L C 2.283 179.142 176.870 -0.019 0.000 1.089 27 L CA 1.763 56.590 54.840 -0.022 0.000 0.757 27 L CB -0.871 41.172 42.059 -0.027 0.000 0.899 27 L HN 0.343 nan 8.230 nan 0.000 0.434 28 R N -1.385 119.107 120.500 -0.013 0.000 2.152 28 R HA -0.147 4.198 4.340 0.009 0.000 0.232 28 R C 1.441 177.739 176.300 -0.004 0.000 1.117 28 R CA 1.578 57.673 56.100 -0.007 0.000 0.981 28 R CB -0.836 29.463 30.300 -0.000 0.000 0.870 28 R HN 0.294 nan 8.270 nan 0.000 0.451 29 D N 0.872 121.270 120.400 -0.004 0.000 2.144 29 D HA -0.054 4.592 4.640 0.009 0.000 0.200 29 D C 1.834 178.130 176.300 -0.006 0.000 0.978 29 D CA 1.520 55.520 54.000 -0.001 0.000 0.833 29 D CB -0.032 40.767 40.800 -0.001 0.000 0.961 29 D HN 0.224 nan 8.370 nan 0.000 0.470 30 S N -0.092 115.600 115.700 -0.015 0.000 2.348 30 S HA -0.121 4.354 4.470 0.009 0.000 0.221 30 S C 2.339 176.921 174.600 -0.030 0.000 1.033 30 S CA 0.778 58.964 58.200 -0.023 0.000 1.010 30 S CB -0.410 62.773 63.200 -0.030 0.000 0.891 30 S HN 0.090 nan 8.310 nan 0.000 0.442 31 V N 2.037 121.932 119.914 -0.032 0.000 2.332 31 V HA -0.236 3.889 4.120 0.009 0.000 0.248 31 V C 2.411 178.487 176.094 -0.030 0.000 1.055 31 V CA 1.950 64.226 62.300 -0.041 0.000 1.038 31 V CB -0.602 31.200 31.823 -0.035 0.000 0.651 31 V HN 0.406 nan 8.190 nan 0.000 0.450 32 K N -0.297 120.099 120.400 -0.007 0.000 2.002 32 K HA -0.259 4.066 4.320 0.009 0.000 0.209 32 K C 2.379 178.984 176.600 0.008 0.000 1.048 32 K CA 1.918 58.214 56.287 0.015 0.000 0.930 32 K CB -0.232 32.284 32.500 0.026 0.000 0.714 32 K HN 0.513 nan 8.250 nan 0.000 0.438 33 Q N -0.068 119.731 119.800 -0.001 0.000 2.045 33 Q HA -0.236 4.110 4.340 0.009 0.000 0.206 33 Q C 1.937 177.927 176.000 -0.017 0.000 0.991 33 Q CA 1.934 57.736 55.803 -0.001 0.000 0.851 33 Q CB -0.261 28.474 28.738 -0.006 0.000 0.911 33 Q HN 0.429 nan 8.270 nan 0.000 0.418 34 A N 0.745 123.541 122.820 -0.040 0.000 1.892 34 A HA -0.214 4.111 4.320 0.009 0.000 0.218 34 A C 2.087 179.615 177.584 -0.094 0.000 1.188 34 A CA 1.675 53.673 52.037 -0.066 0.000 0.631 34 A CB -0.900 18.045 19.000 -0.091 0.000 0.822 34 A HN 0.468 nan 8.150 nan 0.000 0.447 35 L N -1.160 119.982 121.223 -0.136 0.000 2.046 35 L HA -0.188 4.157 4.340 0.009 0.000 0.208 35 L C 2.605 179.320 176.870 -0.258 0.000 1.077 35 L CA 1.871 56.532 54.840 -0.298 0.000 0.747 35 L CB -0.407 41.505 42.059 -0.245 0.000 0.896 35 L HN 0.370 nan 8.230 nan 0.000 0.432 36 K N 0.189 120.577 120.400 -0.020 0.000 2.103 36 K HA -0.244 4.081 4.320 0.009 0.000 0.207 36 K C 1.923 178.565 176.600 0.069 0.000 1.048 36 K CA 1.821 58.167 56.287 0.098 0.000 0.930 36 K CB -0.050 32.498 32.500 0.080 0.000 0.716 36 K HN 0.176 nan 8.250 nan 0.000 0.444 37 N N -0.638 118.072 118.700 0.018 0.000 2.109 37 N HA -0.198 4.547 4.740 0.009 0.000 0.188 37 N C 1.643 177.180 175.510 0.044 0.000 1.034 37 N CA 1.237 54.304 53.050 0.029 0.000 0.846 37 N CB -0.348 38.149 38.487 0.017 0.000 1.010 37 N HN 0.183 nan 8.380 nan 0.000 0.425 38 Y N 0.607 120.810 120.300 -0.162 0.000 2.069 38 Y HA -0.271 4.283 4.550 0.006 0.000 0.278 38 Y C 1.783 177.635 175.900 -0.080 0.000 1.175 38 Y CA 1.902 59.889 58.100 -0.190 0.000 1.134 38 Y CB -1.010 37.233 38.460 -0.361 0.000 0.965 38 Y HN 0.191 nan 8.280 nan 0.000 0.498 39 F N -0.590 119.318 119.950 -0.070 0.000 2.216 39 F HA -0.168 4.361 4.527 0.003 0.000 0.300 39 F C 2.586 178.318 175.800 -0.113 0.000 1.085 39 F CA 0.463 58.366 58.000 -0.161 0.000 1.326 39 F CB -0.619 38.348 39.000 -0.055 0.000 1.027 39 F HN 0.172 nan 8.300 nan 0.000 0.497 40 A N 0.150 123.047 122.820 0.128 0.000 1.877 40 A HA -0.255 4.070 4.320 0.009 0.000 0.216 40 A C 2.062 179.661 177.584 0.024 0.000 1.186 40 A CA 1.709 53.786 52.037 0.068 0.000 0.620 40 A CB -0.845 18.190 19.000 0.058 0.000 0.822 40 A HN 0.405 nan 8.150 nan 0.000 0.443 41 Q N -0.417 119.388 119.800 0.008 0.000 2.124 41 Q HA 0.031 4.376 4.340 0.009 0.000 0.202 41 Q C 0.180 176.161 176.000 -0.032 0.000 0.977 41 Q CA 0.350 56.150 55.803 -0.005 0.000 0.850 41 Q CB -0.360 28.386 28.738 0.013 0.000 0.901 41 Q HN 0.604 nan 8.270 nan 0.000 0.429 42 L N 1.730 122.903 121.223 -0.084 0.000 2.485 42 L HA 0.002 4.347 4.340 0.009 0.000 0.275 42 L C 0.228 177.074 176.870 -0.040 0.000 1.207 42 L CA 0.363 55.151 54.840 -0.088 0.000 0.855 42 L CB 0.221 42.190 42.059 -0.150 0.000 1.114 42 L HN 0.226 nan 8.230 nan 0.000 0.485 43 N N 2.207 120.887 118.700 -0.032 0.000 2.918 43 N HA 0.152 4.898 4.740 0.009 0.000 0.270 43 N C 0.662 176.157 175.510 -0.025 0.000 1.536 43 N CA 0.261 53.298 53.050 -0.023 0.000 0.877 43 N CB 1.111 39.589 38.487 -0.014 0.000 1.190 43 N HN 0.968 nan 8.380 nan 0.000 0.492 44 G N 1.465 110.245 108.800 -0.034 0.000 2.212 44 G HA2 -0.333 3.633 3.960 0.009 0.000 0.267 44 G HA3 -0.333 3.633 3.960 0.009 0.000 0.267 44 G C 0.153 175.037 174.900 -0.027 0.000 1.002 44 G CA 0.310 45.389 45.100 -0.035 0.000 0.729 44 G HN 0.532 nan 8.290 nan 0.000 0.517 45 Q N 1.033 120.817 119.800 -0.027 0.000 2.352 45 Q HA 0.373 4.718 4.340 0.009 0.000 0.260 45 Q C 0.252 176.244 176.000 -0.013 0.000 0.976 45 Q CA 0.151 55.944 55.803 -0.017 0.000 0.881 45 Q CB 0.681 29.409 28.738 -0.018 0.000 1.235 45 Q HN 0.632 nan 8.270 nan 0.000 0.419 46 D N 0.640 121.041 120.400 0.003 0.000 2.345 46 D HA 0.173 4.818 4.640 0.009 0.000 0.247 46 D C -0.421 175.902 176.300 0.038 0.000 1.108 46 D CA -0.370 53.638 54.000 0.014 0.000 0.894 46 D CB 0.782 41.593 40.800 0.017 0.000 1.203 46 D HN 0.073 nan 8.370 nan 0.000 0.430 47 V N 2.118 122.070 119.914 0.063 0.000 2.617 47 V HA 0.270 4.395 4.120 0.009 0.000 0.298 47 V C 1.200 177.359 176.094 0.108 0.000 1.048 47 V CA -0.694 61.680 62.300 0.124 0.000 0.964 47 V CB 1.124 33.072 31.823 0.209 0.000 1.004 47 V HN 0.816 nan 8.190 nan 0.000 0.466 48 N N 0.780 119.550 118.700 0.117 0.000 2.430 48 N HA 0.071 4.816 4.740 0.009 0.000 0.235 48 N C -0.433 175.135 175.510 0.097 0.000 1.108 48 N CA 0.073 53.176 53.050 0.089 0.000 0.834 48 N CB 1.084 39.612 38.487 0.069 0.000 1.430 48 N HN 0.750 nan 8.380 nan 0.000 0.463 49 D N 1.800 122.266 120.400 0.110 0.000 2.739 49 D HA 0.101 4.747 4.640 0.009 0.000 0.335 49 D C 0.702 177.073 176.300 0.119 0.000 1.216 49 D CA -0.252 53.814 54.000 0.110 0.000 0.808 49 D CB 1.337 42.188 40.800 0.085 0.000 1.121 49 D HN 0.149 nan 8.370 nan 0.000 0.499 50 L N 0.380 121.695 121.223 0.154 0.000 2.240 50 L HA -0.036 4.309 4.340 0.009 0.000 0.211 50 L C 1.838 178.775 176.870 0.112 0.000 1.106 50 L CA 1.433 56.359 54.840 0.144 0.000 0.793 50 L CB -0.414 41.780 42.059 0.225 0.000 0.927 50 L HN 0.216 nan 8.230 nan 0.000 0.446 51 Y N 0.518 120.848 120.300 0.051 0.000 2.133 51 Y HA -0.241 4.314 4.550 0.009 0.000 0.287 51 Y C 2.564 178.479 175.900 0.026 0.000 1.134 51 Y CA 2.132 60.253 58.100 0.037 0.000 1.133 51 Y CB -0.101 38.381 38.460 0.038 0.000 0.987 51 Y HN 0.355 nan 8.280 nan 0.000 0.502 52 E N 0.225 120.473 120.200 0.079 0.000 2.347 52 E HA -0.139 4.216 4.350 0.009 0.000 0.196 52 E C 2.083 178.655 176.600 -0.047 0.000 1.008 52 E CA 0.761 57.164 56.400 0.005 0.000 0.852 52 E CB -0.550 29.211 29.700 0.102 0.000 0.783 52 E HN 0.546 nan 8.360 nan 0.000 0.505 53 L N -0.055 121.138 121.223 -0.049 0.000 2.005 53 L HA -0.096 4.249 4.340 0.009 0.000 0.207 53 L C 1.967 178.751 176.870 -0.142 0.000 1.072 53 L CA 1.540 56.331 54.840 -0.082 0.000 0.744 53 L CB -0.715 41.289 42.059 -0.092 0.000 0.895 53 L HN 0.151 nan 8.230 nan 0.000 0.433 54 V N 0.194 120.000 119.914 -0.180 0.000 2.453 54 V HA -0.249 3.876 4.120 0.009 0.000 0.247 54 V C 2.622 178.582 176.094 -0.224 0.000 1.048 54 V CA 1.201 63.379 62.300 -0.203 0.000 1.049 54 V CB -0.551 31.158 31.823 -0.190 0.000 0.672 54 V HN 0.386 nan 8.190 nan 0.000 0.457 55 L N 1.075 122.116 121.223 -0.303 0.000 2.042 55 L HA -0.147 4.198 4.340 0.009 0.000 0.210 55 L C 2.503 179.295 176.870 -0.129 0.000 1.076 55 L CA 2.378 57.054 54.840 -0.273 0.000 0.749 55 L CB -0.829 41.015 42.059 -0.358 0.000 0.893 55 L HN 0.243 nan 8.230 nan 0.000 0.432 56 A N -1.133 121.644 122.820 -0.072 0.000 1.933 56 A HA -0.242 4.083 4.320 0.009 0.000 0.218 56 A C 2.236 179.696 177.584 -0.206 0.000 1.175 56 A CA 1.695 53.708 52.037 -0.040 0.000 0.628 56 A CB -0.653 18.387 19.000 0.068 0.000 0.814 56 A HN 0.497 nan 8.150 nan 0.000 0.444 57 E N -0.572 119.527 120.200 -0.169 0.000 2.204 57 E HA -0.074 4.281 4.350 0.009 0.000 0.194 57 E C 1.632 178.124 176.600 -0.180 0.000 0.989 57 E CA 1.280 57.575 56.400 -0.176 0.000 0.824 57 E CB -0.041 29.562 29.700 -0.162 0.000 0.756 57 E HN 0.334 nan 8.360 nan 0.000 0.477 58 V N -0.202 119.608 119.914 -0.174 0.000 2.922 58 V HA 0.005 4.130 4.120 0.009 0.000 0.242 58 V C 1.836 177.838 176.094 -0.153 0.000 1.094 58 V CA 0.921 63.133 62.300 -0.146 0.000 1.106 58 V CB -0.139 31.612 31.823 -0.121 0.000 0.799 58 V HN 0.163 nan 8.190 nan 0.000 0.474 59 E N 0.272 120.368 120.200 -0.174 0.000 2.072 59 E HA -0.264 4.092 4.350 0.009 0.000 0.191 59 E C 2.232 178.665 176.600 -0.278 0.000 0.985 59 E CA 1.349 57.657 56.400 -0.153 0.000 0.801 59 E CB -0.078 29.617 29.700 -0.009 0.000 0.750 59 E HN 0.619 nan 8.360 nan 0.000 0.452 60 Q N 0.047 119.526 119.800 -0.535 0.000 2.014 60 Q HA -0.166 4.179 4.340 0.009 0.000 0.207 60 Q C -0.721 175.146 176.000 -0.222 0.000 0.993 60 Q CA 2.100 57.610 55.803 -0.488 0.000 0.850 60 Q CB -0.793 27.627 28.738 -0.529 0.000 0.916 60 Q HN 0.246 nan 8.270 nan 0.000 0.417 61 P HA -0.134 nan 4.420 nan 0.000 0.223 61 P C 1.041 178.293 177.300 -0.081 0.000 1.151 61 P CA 0.782 63.817 63.100 -0.109 0.000 0.787 61 P CB 0.040 31.680 31.700 -0.101 0.000 0.788 62 L N -0.926 120.245 121.223 -0.086 0.000 2.072 62 L HA -0.047 4.298 4.340 0.009 0.000 0.205 62 L C 2.108 178.959 176.870 -0.033 0.000 1.079 62 L CA 1.704 56.511 54.840 -0.056 0.000 0.752 62 L CB -1.409 40.619 42.059 -0.052 0.000 0.906 62 L HN -0.156 nan 8.230 nan 0.000 0.436 63 L N -0.574 120.629 121.223 -0.033 0.000 2.027 63 L HA -0.171 4.174 4.340 0.009 0.000 0.206 63 L C 2.422 179.293 176.870 0.002 0.000 1.074 63 L CA 1.447 56.288 54.840 0.002 0.000 0.745 63 L CB -0.907 41.170 42.059 0.029 0.000 0.898 63 L HN 0.304 nan 8.230 nan 0.000 0.433 64 D N 0.082 120.469 120.400 -0.021 0.000 2.126 64 D HA -0.228 4.417 4.640 0.009 0.000 0.190 64 D C 2.209 178.512 176.300 0.005 0.000 1.001 64 D CA 1.647 55.640 54.000 -0.012 0.000 0.841 64 D CB 0.065 40.845 40.800 -0.033 0.000 0.949 64 D HN 0.114 nan 8.370 nan 0.000 0.446 65 M N 0.262 119.862 119.600 -0.001 0.000 2.156 65 M HA -0.088 4.397 4.480 0.009 0.000 0.264 65 M C 2.481 178.813 176.300 0.054 0.000 1.067 65 M CA 0.746 56.056 55.300 0.018 0.000 1.131 65 M CB -0.980 31.615 32.600 -0.009 0.000 1.368 65 M HN 0.097 nan 8.290 nan 0.000 0.416 66 V N -2.177 117.760 119.914 0.039 0.000 2.548 66 V HA -0.151 3.974 4.120 0.009 0.000 0.249 66 V C 2.286 178.444 176.094 0.107 0.000 1.055 66 V CA 1.015 63.359 62.300 0.073 0.000 1.065 66 V CB -0.710 31.135 31.823 0.036 0.000 0.681 66 V HN 0.241 nan 8.190 nan 0.000 0.462 67 M N 0.171 119.812 119.600 0.067 0.000 2.175 67 M HA -0.116 4.369 4.480 0.009 0.000 0.264 67 M C 2.322 178.656 176.300 0.056 0.000 1.063 67 M CA 2.049 57.383 55.300 0.056 0.000 1.119 67 M CB -1.263 31.360 32.600 0.038 0.000 1.377 67 M HN 0.556 nan 8.290 nan 0.000 0.415 68 Q N -0.985 118.853 119.800 0.063 0.000 2.046 68 Q HA -0.211 4.134 4.340 0.009 0.000 0.200 68 Q C 2.072 178.118 176.000 0.076 0.000 0.975 68 Q CA 1.606 57.443 55.803 0.056 0.000 0.836 68 Q CB -0.196 28.575 28.738 0.054 0.000 0.896 68 Q HN 0.500 nan 8.270 nan 0.000 0.428 69 Y N 0.472 120.769 120.300 -0.005 0.000 2.181 69 Y HA -0.179 4.378 4.550 0.011 0.000 0.288 69 Y C 2.147 178.046 175.900 -0.003 0.000 1.146 69 Y CA 1.833 59.931 58.100 -0.004 0.000 1.164 69 Y CB -0.135 38.322 38.460 -0.005 0.000 0.982 69 Y HN 0.219 nan 8.280 nan 0.000 0.515 70 T N -2.350 112.269 114.554 0.108 0.000 3.219 70 T HA 0.139 4.494 4.350 0.009 0.000 0.249 70 T C 0.887 175.574 174.700 -0.020 0.000 1.099 70 T CA 0.341 62.456 62.100 0.025 0.000 0.988 70 T CB -0.342 68.577 68.868 0.085 0.000 0.999 70 T HN 0.297 nan 8.240 nan 0.000 0.550 71 R N 0.066 120.546 120.500 -0.033 0.000 3.641 71 R HA -0.171 4.174 4.340 0.009 0.000 0.286 71 R C 1.264 177.558 176.300 -0.011 0.000 1.153 71 R CA 1.103 57.183 56.100 -0.033 0.000 0.775 71 R CB -1.885 28.381 30.300 -0.058 0.000 1.215 71 R HN 1.173 nan 8.270 nan 0.000 0.474 72 G N -1.492 107.311 108.800 0.005 0.000 2.195 72 G HA2 -0.364 3.601 3.960 0.009 0.000 0.246 72 G HA3 -0.364 3.601 3.960 0.009 0.000 0.246 72 G C -0.052 174.856 174.900 0.012 0.000 0.984 72 G CA 0.045 45.151 45.100 0.010 0.000 0.633 72 G HN 0.528 nan 8.290 nan 0.000 0.525 73 N N 1.516 120.223 118.700 0.011 0.000 2.434 73 N HA 0.198 4.943 4.740 0.009 0.000 0.273 73 N C 1.643 177.166 175.510 0.022 0.000 1.210 73 N CA 0.437 53.495 53.050 0.013 0.000 0.992 73 N CB 0.213 38.705 38.487 0.008 0.000 1.355 73 N HN 0.638 nan 8.380 nan 0.000 0.495 74 Q N 1.129 120.940 119.800 0.020 0.000 2.197 74 Q HA -0.155 4.190 4.340 0.009 0.000 0.207 74 Q C 1.100 177.114 176.000 0.023 0.000 0.984 74 Q CA 1.829 57.646 55.803 0.023 0.000 0.869 74 Q CB 0.144 28.894 28.738 0.019 0.000 0.906 74 Q HN 0.605 nan 8.270 nan 0.000 0.426 75 T N 0.261 114.827 114.554 0.020 0.000 2.732 75 T HA -0.094 4.261 4.350 0.009 0.000 0.261 75 T C 1.708 176.422 174.700 0.025 0.000 1.040 75 T CA 1.032 63.143 62.100 0.019 0.000 1.145 75 T CB -0.121 68.755 68.868 0.014 0.000 0.866 75 T HN 0.237 nan 8.240 nan 0.000 0.427 76 R N 0.931 121.448 120.500 0.028 0.000 2.092 76 R HA 0.084 4.430 4.340 0.009 0.000 0.231 76 R C 2.788 179.119 176.300 0.052 0.000 1.119 76 R CA 1.074 57.198 56.100 0.040 0.000 0.970 76 R CB -0.448 29.877 30.300 0.042 0.000 0.864 76 R HN 0.353 nan 8.270 nan 0.000 0.440 77 A N 1.346 124.197 122.820 0.052 0.000 1.865 77 A HA -0.170 4.155 4.320 0.009 0.000 0.217 77 A C 2.387 179.994 177.584 0.039 0.000 1.191 77 A CA 1.845 53.915 52.037 0.055 0.000 0.623 77 A CB -0.828 18.202 19.000 0.050 0.000 0.826 77 A HN 0.397 nan 8.150 nan 0.000 0.444 78 A N -0.545 122.295 122.820 0.032 0.000 1.933 78 A HA -0.042 4.284 4.320 0.009 0.000 0.218 78 A C 2.182 179.780 177.584 0.023 0.000 1.175 78 A CA 1.547 53.600 52.037 0.026 0.000 0.628 78 A CB -0.597 18.416 19.000 0.023 0.000 0.814 78 A HN 0.481 nan 8.150 nan 0.000 0.444 79 L N -1.669 119.569 121.223 0.025 0.000 2.093 79 L HA -0.153 4.193 4.340 0.009 0.000 0.208 79 L C 2.795 179.679 176.870 0.022 0.000 1.085 79 L CA 1.558 56.412 54.840 0.023 0.000 0.755 79 L CB -0.360 41.714 42.059 0.025 0.000 0.904 79 L HN 0.488 nan 8.230 nan 0.000 0.435 80 M N -0.758 118.859 119.600 0.028 0.000 2.086 80 M HA -0.246 4.239 4.480 0.009 0.000 0.261 80 M C 2.248 178.550 176.300 0.004 0.000 1.067 80 M CA 1.941 57.252 55.300 0.019 0.000 1.116 80 M CB 0.000 32.619 32.600 0.031 0.000 1.348 80 M HN 0.176 nan 8.290 nan 0.000 0.407 81 M N -0.888 118.717 119.600 0.008 0.000 2.476 81 M HA 0.073 4.558 4.480 0.009 0.000 0.262 81 M C 1.016 177.321 176.300 0.007 0.000 1.079 81 M CA 0.922 56.225 55.300 0.004 0.000 1.104 81 M CB -0.111 32.495 32.600 0.011 0.000 1.409 81 M HN 0.587 nan 8.290 nan 0.000 0.467 82 G N 2.721 111.527 108.800 0.011 0.000 2.225 82 G HA2 -0.234 3.732 3.960 0.009 0.000 0.264 82 G HA3 -0.234 3.732 3.960 0.009 0.000 0.264 82 G C -0.015 174.894 174.900 0.014 0.000 1.060 82 G CA 0.508 45.615 45.100 0.011 0.000 0.833 82 G HN 0.632 nan 8.290 nan 0.000 0.498 83 I N -3.846 116.734 120.570 0.016 0.000 3.002 83 I HA 0.593 4.768 4.170 0.009 0.000 0.310 83 I C 0.168 176.296 176.117 0.017 0.000 1.087 83 I CA -1.590 59.721 61.300 0.018 0.000 1.017 83 I CB 1.750 39.763 38.000 0.022 0.000 1.226 83 I HN 0.018 nan 8.210 nan 0.000 0.443 84 N N 2.066 120.775 118.700 0.016 0.000 2.479 84 N HA 0.031 4.776 4.740 0.009 0.000 0.257 84 N C 0.860 176.378 175.510 0.015 0.000 1.232 84 N CA 0.056 53.114 53.050 0.014 0.000 0.920 84 N CB 1.210 39.704 38.487 0.012 0.000 1.105 84 N HN 0.721 nan 8.380 nan 0.000 0.444 85 R N 2.448 122.956 120.500 0.014 0.000 2.105 85 R HA -0.132 4.213 4.340 0.009 0.000 0.239 85 R C 1.859 178.166 176.300 0.012 0.000 1.135 85 R CA 1.999 58.107 56.100 0.014 0.000 0.967 85 R CB -0.558 29.749 30.300 0.012 0.000 0.861 85 R HN 0.769 nan 8.270 nan 0.000 0.442 86 G N -0.727 108.079 108.800 0.010 0.000 2.421 86 G HA2 -0.233 3.732 3.960 0.009 0.000 0.216 86 G HA3 -0.233 3.732 3.960 0.009 0.000 0.216 86 G C 1.306 176.210 174.900 0.007 0.000 1.171 86 G CA 1.201 46.305 45.100 0.007 0.000 0.775 86 G HN 0.348 nan 8.290 nan 0.000 0.543 87 T N 1.288 115.848 114.554 0.010 0.000 2.684 87 T HA -0.175 4.180 4.350 0.009 0.000 0.267 87 T C 2.240 176.950 174.700 0.016 0.000 1.036 87 T CA 1.336 63.443 62.100 0.012 0.000 1.148 87 T CB -0.307 68.571 68.868 0.017 0.000 0.863 87 T HN 0.144 nan 8.240 nan 0.000 0.436 88 L N 1.738 122.974 121.223 0.021 0.000 2.012 88 L HA -0.101 4.244 4.340 0.009 0.000 0.210 88 L C 2.412 179.297 176.870 0.025 0.000 1.073 88 L CA 1.712 56.569 54.840 0.028 0.000 0.748 88 L CB -0.575 41.501 42.059 0.028 0.000 0.891 88 L HN 0.138 nan 8.230 nan 0.000 0.431 89 R N -0.266 120.244 120.500 0.016 0.000 2.083 89 R HA -0.215 4.130 4.340 0.009 0.000 0.237 89 R C 2.377 178.678 176.300 0.001 0.000 1.137 89 R CA 1.752 57.858 56.100 0.011 0.000 0.951 89 R CB -0.684 29.619 30.300 0.006 0.000 0.851 89 R HN 0.399 nan 8.270 nan 0.000 0.434 90 K N 1.581 121.977 120.400 -0.006 0.000 2.044 90 K HA -0.198 4.127 4.320 0.009 0.000 0.210 90 K C 1.963 178.534 176.600 -0.049 0.000 1.049 90 K CA 1.713 57.984 56.287 -0.026 0.000 0.927 90 K CB 0.029 32.515 32.500 -0.023 0.000 0.713 90 K HN 0.070 nan 8.250 nan 0.000 0.443 91 K N 0.413 120.799 120.400 -0.024 0.000 2.097 91 K HA -0.082 4.243 4.320 0.009 0.000 0.205 91 K C 2.147 178.761 176.600 0.023 0.000 1.050 91 K CA 1.116 57.389 56.287 -0.023 0.000 0.938 91 K CB -0.050 32.494 32.500 0.073 0.000 0.718 91 K HN 0.145 nan 8.250 nan 0.000 0.442 92 L N 1.152 122.404 121.223 0.048 0.000 2.017 92 L HA -0.234 4.111 4.340 0.009 0.000 0.208 92 L C 2.350 179.241 176.870 0.034 0.000 1.073 92 L CA 1.442 56.325 54.840 0.071 0.000 0.745 92 L CB -0.516 41.572 42.059 0.049 0.000 0.894 92 L HN 0.156 nan 8.230 nan 0.000 0.432 93 K N 0.841 121.235 120.400 -0.011 0.000 2.148 93 K HA -0.216 4.110 4.320 0.009 0.000 0.204 93 K C 1.933 178.487 176.600 -0.077 0.000 1.050 93 K CA 1.525 57.795 56.287 -0.028 0.000 0.942 93 K CB -0.442 32.041 32.500 -0.028 0.000 0.724 93 K HN 0.097 nan 8.250 nan 0.000 0.446 94 K N -0.290 120.007 120.400 -0.172 0.000 2.113 94 K HA -0.185 4.141 4.320 0.009 0.000 0.208 94 K C 0.696 177.066 176.600 -0.382 0.000 1.047 94 K CA 1.528 57.607 56.287 -0.347 0.000 0.928 94 K CB -0.145 31.994 32.500 -0.602 0.000 0.716 94 K HN 0.354 nan 8.250 nan 0.000 0.446 95 Y N -0.291 120.005 120.300 -0.007 0.000 2.485 95 Y HA 0.289 4.842 4.550 0.006 0.000 0.260 95 Y C 0.899 176.794 175.900 -0.008 0.000 1.173 95 Y CA -0.030 58.063 58.100 -0.010 0.000 1.252 95 Y CB 0.677 39.129 38.460 -0.014 0.000 1.123 95 Y HN 0.262 nan 8.280 nan 0.000 0.524 96 G N 1.944 110.791 108.800 0.079 0.000 2.314 96 G HA2 -0.300 3.665 3.960 0.009 0.000 0.292 96 G HA3 -0.300 3.665 3.960 0.009 0.000 0.292 96 G C 0.072 175.007 174.900 0.058 0.000 1.059 96 G CA 0.435 45.566 45.100 0.051 0.000 0.982 96 G HN 0.418 nan 8.290 nan 0.000 0.505 97 M N -0.333 119.307 119.600 0.068 0.000 2.182 97 M HA 0.508 4.994 4.480 0.009 0.000 0.285 97 M C -0.072 176.251 176.300 0.038 0.000 0.956 97 M CA -0.659 54.672 55.300 0.053 0.000 0.878 97 M CB 0.166 32.803 32.600 0.062 0.000 1.373 97 M HN 0.465 nan 8.290 nan 0.000 0.393 98 N N 0.000 118.716 118.700 0.026 0.000 1.763 98 N HA 0.000 4.745 4.740 0.009 0.000 0.220 98 N CA 0.000 53.061 53.050 0.019 0.000 0.885 98 N CB 0.000 38.498 38.487 0.017 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667