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 3jra_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.083 176.300 -0.362 0.000 1.140 1 M CA 0.000 55.112 55.300 -0.314 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 2 F N 1.173 121.123 119.950 0.000 0.000 2.396 2 F HA 0.382 4.805 4.527 -0.174 0.000 0.343 2 F C 0.985 176.785 175.800 -0.000 0.000 1.104 2 F CA -0.405 57.595 58.000 0.000 0.000 1.161 2 F CB 0.406 39.406 39.000 0.000 0.000 1.146 2 F HN 0.306 nan 8.300 nan 0.000 0.522 3 E N 1.428 121.724 120.200 0.160 0.000 2.383 3 E HA 0.031 4.276 4.350 -0.175 0.000 0.264 3 E C -0.326 176.330 176.600 0.094 0.000 1.050 3 E CA -0.559 55.898 56.400 0.094 0.000 0.896 3 E CB 0.670 30.406 29.700 0.060 0.000 0.982 3 E HN 0.563 nan 8.360 nan 0.000 0.424 4 Q N 2.268 122.105 119.800 0.061 0.000 2.352 4 Q HA 0.048 4.283 4.340 -0.175 0.000 0.260 4 Q C -0.547 175.471 176.000 0.030 0.000 0.976 4 Q CA -0.003 55.827 55.803 0.044 0.000 0.881 4 Q CB 0.683 29.440 28.738 0.031 0.000 1.235 4 Q HN 0.340 nan 8.270 nan 0.000 0.419 5 R N 3.661 124.172 120.500 0.018 0.000 2.358 5 R HA 0.337 4.572 4.340 -0.175 0.000 0.309 5 R C -1.450 174.850 176.300 -0.000 0.000 1.026 5 R CA -0.517 55.588 56.100 0.007 0.000 0.909 5 R CB 0.944 31.245 30.300 0.001 0.000 1.153 5 R HN 0.465 nan 8.270 nan 0.000 0.515 6 V N 4.376 124.291 119.914 0.001 0.000 2.811 6 V HA -0.046 3.969 4.120 -0.175 0.000 0.302 6 V C 0.990 177.081 176.094 -0.007 0.000 1.063 6 V CA -0.172 62.128 62.300 -0.001 0.000 1.088 6 V CB 1.186 33.009 31.823 0.001 0.000 0.982 6 V HN 0.857 nan 8.190 nan 0.000 0.485 7 N N 2.082 120.777 118.700 -0.008 0.000 2.192 7 N HA -0.174 4.461 4.740 -0.175 0.000 0.188 7 N C 1.812 177.314 175.510 -0.014 0.000 1.013 7 N CA 1.604 54.646 53.050 -0.013 0.000 0.863 7 N CB -0.436 38.044 38.487 -0.011 0.000 0.990 7 N HN 0.719 nan 8.380 nan 0.000 0.430 8 S N 0.568 116.262 115.700 -0.010 0.000 2.374 8 S HA -0.143 4.222 4.470 -0.175 0.000 0.227 8 S C 0.992 175.584 174.600 -0.013 0.000 1.037 8 S CA 1.483 59.677 58.200 -0.010 0.000 1.024 8 S CB -0.265 62.931 63.200 -0.006 0.000 0.861 8 S HN 0.352 nan 8.310 nan 0.000 0.456 9 D N 0.444 120.837 120.400 -0.011 0.000 2.349 9 D HA 0.140 4.675 4.640 -0.175 0.000 0.215 9 D C 1.577 177.868 176.300 -0.016 0.000 1.016 9 D CA 0.072 54.066 54.000 -0.011 0.000 0.870 9 D CB -0.097 40.700 40.800 -0.006 0.000 0.917 9 D HN 0.196 nan 8.370 nan 0.000 0.524 10 V N 0.168 120.070 119.914 -0.020 0.000 2.759 10 V HA -0.069 3.946 4.120 -0.175 0.000 0.256 10 V C 0.928 177.002 176.094 -0.033 0.000 1.080 10 V CA 0.995 63.279 62.300 -0.027 0.000 1.101 10 V CB -0.105 31.700 31.823 -0.030 0.000 0.698 10 V HN 0.144 nan 8.190 nan 0.000 0.477 11 L N 0.660 121.864 121.223 -0.031 0.000 2.446 11 L HA 0.537 4.772 4.340 -0.175 0.000 0.268 11 L C -0.447 176.405 176.870 -0.030 0.000 0.975 11 L CA 0.033 54.852 54.840 -0.036 0.000 0.848 11 L CB 2.114 44.148 42.059 -0.041 0.000 1.225 11 L HN 0.195 nan 8.230 nan 0.000 0.410 12 T N 0.453 114.990 114.554 -0.029 0.000 2.956 12 T HA 0.753 4.998 4.350 -0.175 0.000 0.312 12 T C -0.823 173.863 174.700 -0.023 0.000 1.151 12 T CA -0.696 61.390 62.100 -0.024 0.000 1.024 12 T CB 1.890 70.747 68.868 -0.018 0.000 1.140 12 T HN 0.058 nan 8.240 nan 0.000 0.473 13 V N 2.923 122.823 119.914 -0.022 0.000 2.630 13 V HA 0.689 4.704 4.120 -0.175 0.000 0.305 13 V C 0.568 176.653 176.094 -0.016 0.000 1.046 13 V CA -0.869 61.419 62.300 -0.021 0.000 0.934 13 V CB 2.026 33.834 31.823 -0.024 0.000 1.003 13 V HN 1.185 nan 8.190 nan 0.000 0.451 14 S N 2.054 117.745 115.700 -0.014 0.000 2.562 14 S HA 0.746 5.111 4.470 -0.175 0.000 0.275 14 S C -0.080 174.514 174.600 -0.010 0.000 1.281 14 S CA -0.527 57.667 58.200 -0.010 0.000 1.045 14 S CB 1.407 64.602 63.200 -0.009 0.000 0.962 14 S HN 1.040 nan 8.310 nan 0.000 0.503 15 T N -1.597 112.953 114.554 -0.008 0.000 2.916 15 T HA 0.553 4.798 4.350 -0.175 0.000 0.305 15 T C -0.631 174.066 174.700 -0.005 0.000 1.119 15 T CA -0.818 61.278 62.100 -0.007 0.000 1.008 15 T CB 0.924 69.787 68.868 -0.007 0.000 1.129 15 T HN 0.460 nan 8.240 nan 0.000 0.480 16 V N 4.523 124.434 119.914 -0.004 0.000 2.530 16 V HA 0.374 4.389 4.120 -0.175 0.000 0.282 16 V C 0.701 176.793 176.094 -0.002 0.000 1.048 16 V CA -0.594 61.705 62.300 -0.003 0.000 0.997 16 V CB 0.505 32.327 31.823 -0.003 0.000 0.987 16 V HN 1.057 nan 8.190 nan 0.000 0.477 17 N N 3.182 121.881 118.700 -0.002 0.000 2.604 17 N HA 0.195 4.830 4.740 -0.175 0.000 0.297 17 N C 1.257 176.767 175.510 -0.000 0.000 1.266 17 N CA -0.111 52.938 53.050 -0.001 0.000 0.961 17 N CB 0.759 39.246 38.487 -0.001 0.000 1.166 17 N HN 0.460 nan 8.380 nan 0.000 0.601 18 S N -0.554 115.146 115.700 0.000 0.000 2.392 18 S HA -0.275 4.090 4.470 -0.175 0.000 0.232 18 S C 0.860 175.461 174.600 0.000 0.000 1.041 18 S CA 1.450 59.650 58.200 0.001 0.000 1.026 18 S CB -0.600 62.601 63.200 0.001 0.000 0.845 18 S HN 0.719 nan 8.310 nan 0.000 0.465 19 Q N 1.400 121.200 119.800 0.000 0.000 2.242 19 Q HA 0.276 4.511 4.340 -0.175 0.000 0.246 19 Q C -0.746 175.254 176.000 0.000 0.000 0.883 19 Q CA 0.011 55.814 55.803 0.000 0.000 0.984 19 Q CB -0.302 28.436 28.738 0.000 0.000 1.096 19 Q HN 0.366 nan 8.270 nan 0.000 0.452 20 D N 0.633 121.033 120.400 -0.000 0.000 2.697 20 D HA -0.207 4.328 4.640 -0.175 0.000 0.235 20 D C -0.540 175.760 176.300 -0.001 0.000 1.167 20 D CA 0.833 54.833 54.000 -0.001 0.000 0.656 20 D CB -0.673 40.126 40.800 -0.000 0.000 1.025 20 D HN 0.308 nan 8.370 nan 0.000 0.419 21 Q N -0.101 119.699 119.800 -0.001 0.000 2.309 21 Q HA 0.447 4.682 4.340 -0.175 0.000 0.270 21 Q C -0.726 175.273 176.000 -0.001 0.000 1.023 21 Q CA -0.693 55.110 55.803 -0.001 0.000 0.758 21 Q CB 1.953 30.691 28.738 -0.000 0.000 1.247 21 Q HN 0.053 nan 8.270 nan 0.000 0.455 22 V N 2.967 122.880 119.914 -0.001 0.000 2.614 22 V HA 0.610 4.625 4.120 -0.175 0.000 0.291 22 V C 0.277 176.370 176.094 -0.002 0.000 1.049 22 V CA 0.177 62.475 62.300 -0.002 0.000 1.038 22 V CB 1.198 33.020 31.823 -0.002 0.000 0.980 22 V HN 0.879 nan 8.190 nan 0.000 0.481 23 T N 3.527 118.079 114.554 -0.003 0.000 2.885 23 T HA 0.346 4.591 4.350 -0.175 0.000 0.322 23 T C -1.282 173.415 174.700 -0.005 0.000 1.387 23 T CA -0.882 61.216 62.100 -0.003 0.000 1.041 23 T CB 2.009 70.876 68.868 -0.002 0.000 1.287 23 T HN 0.509 nan 8.240 nan 0.000 0.491 24 Q N 2.751 122.548 119.800 -0.005 0.000 2.267 24 Q HA 0.420 4.655 4.340 -0.175 0.000 0.255 24 Q C -0.142 175.854 176.000 -0.007 0.000 0.923 24 Q CA -0.316 55.482 55.803 -0.007 0.000 0.925 24 Q CB 1.569 30.303 28.738 -0.007 0.000 1.195 24 Q HN 0.820 nan 8.270 nan 0.000 0.417 25 K N 1.110 121.504 120.400 -0.010 0.000 2.318 25 K HA 0.703 4.918 4.320 -0.175 0.000 0.249 25 K C -2.779 173.813 176.600 -0.013 0.000 0.942 25 K CA -2.144 54.137 56.287 -0.009 0.000 0.808 25 K CB 1.556 34.051 32.500 -0.009 0.000 1.189 25 K HN 0.090 nan 8.250 nan 0.000 0.428 26 P HA -0.100 nan 4.420 nan 0.000 0.267 26 P C 0.428 177.715 177.300 -0.021 0.000 1.201 26 P CA -0.400 62.690 63.100 -0.016 0.000 0.775 26 P CB 0.400 32.093 31.700 -0.013 0.000 0.854 27 L N 3.299 124.506 121.223 -0.027 0.000 2.093 27 L HA -0.140 4.095 4.340 -0.175 0.000 0.208 27 L C 2.315 179.165 176.870 -0.034 0.000 1.085 27 L CA 1.684 56.504 54.840 -0.034 0.000 0.755 27 L CB -0.714 41.320 42.059 -0.041 0.000 0.904 27 L HN 0.259 nan 8.230 nan 0.000 0.435 28 R N -0.189 120.294 120.500 -0.029 0.000 2.189 28 R HA -0.270 3.965 4.340 -0.175 0.000 0.252 28 R C 1.865 178.151 176.300 -0.023 0.000 1.134 28 R CA 2.121 58.206 56.100 -0.025 0.000 0.954 28 R CB -0.944 29.347 30.300 -0.015 0.000 0.890 28 R HN 0.445 nan 8.270 nan 0.000 0.443 29 D N -0.248 120.140 120.400 -0.019 0.000 2.144 29 D HA -0.078 4.457 4.640 -0.175 0.000 0.199 29 D C 1.984 178.271 176.300 -0.022 0.000 0.984 29 D CA 1.252 55.243 54.000 -0.015 0.000 0.834 29 D CB -0.257 40.537 40.800 -0.011 0.000 0.955 29 D HN 0.118 nan 8.370 nan 0.000 0.465 30 S N -0.050 115.633 115.700 -0.029 0.000 2.368 30 S HA -0.110 4.255 4.470 -0.175 0.000 0.225 30 S C 2.317 176.888 174.600 -0.049 0.000 1.030 30 S CA 0.622 58.800 58.200 -0.037 0.000 0.999 30 S CB -0.270 62.906 63.200 -0.041 0.000 0.844 30 S HN 0.098 nan 8.310 nan 0.000 0.459 31 V N 2.071 121.952 119.914 -0.054 0.000 2.343 31 V HA -0.196 3.819 4.120 -0.175 0.000 0.247 31 V C 2.359 178.414 176.094 -0.066 0.000 1.051 31 V CA 1.557 63.814 62.300 -0.071 0.000 1.036 31 V CB -0.564 31.216 31.823 -0.071 0.000 0.654 31 V HN 0.413 nan 8.190 nan 0.000 0.451 32 K N -0.219 120.158 120.400 -0.038 0.000 1.978 32 K HA -0.297 3.918 4.320 -0.175 0.000 0.214 32 K C 2.311 178.892 176.600 -0.031 0.000 1.049 32 K CA 2.142 58.417 56.287 -0.020 0.000 0.939 32 K CB -0.415 32.086 32.500 0.003 0.000 0.721 32 K HN 0.468 nan 8.250 nan 0.000 0.441 33 Q N 0.415 120.200 119.800 -0.024 0.000 2.156 33 Q HA -0.252 3.983 4.340 -0.175 0.000 0.211 33 Q C 1.916 177.889 176.000 -0.044 0.000 0.995 33 Q CA 2.024 57.813 55.803 -0.023 0.000 0.877 33 Q CB -0.172 28.554 28.738 -0.020 0.000 0.920 33 Q HN 0.397 nan 8.270 nan 0.000 0.416 34 A N 0.113 122.893 122.820 -0.067 0.000 1.969 34 A HA -0.117 4.098 4.320 -0.175 0.000 0.218 34 A C 1.955 179.463 177.584 -0.128 0.000 1.169 34 A CA 1.184 53.169 52.037 -0.088 0.000 0.635 34 A CB -0.385 18.551 19.000 -0.107 0.000 0.810 34 A HN 0.431 nan 8.150 nan 0.000 0.445 35 L N -0.976 120.130 121.223 -0.195 0.000 2.084 35 L HA -0.063 4.172 4.340 -0.175 0.000 0.202 35 L C 2.495 179.078 176.870 -0.478 0.000 1.074 35 L CA 1.463 56.050 54.840 -0.422 0.000 0.757 35 L CB -0.490 41.306 42.059 -0.438 0.000 0.918 35 L HN 0.422 nan 8.230 nan 0.000 0.444 36 K N 0.826 121.134 120.400 -0.153 0.000 2.107 36 K HA -0.312 3.903 4.320 -0.175 0.000 0.211 36 K C 1.955 178.573 176.600 0.029 0.000 1.049 36 K CA 2.383 58.697 56.287 0.045 0.000 0.927 36 K CB -0.170 32.365 32.500 0.059 0.000 0.714 36 K HN 0.184 nan 8.250 nan 0.000 0.452 37 N N -0.248 118.442 118.700 -0.017 0.000 2.216 37 N HA -0.195 4.440 4.740 -0.175 0.000 0.183 37 N C 1.701 177.218 175.510 0.012 0.000 1.017 37 N CA 1.350 54.403 53.050 0.005 0.000 0.861 37 N CB -0.323 38.165 38.487 0.001 0.000 0.986 37 N HN 0.429 nan 8.380 nan 0.000 0.428 38 Y N -0.314 119.875 120.300 -0.185 0.000 2.242 38 Y HA -0.122 4.325 4.550 -0.170 0.000 0.291 38 Y C 1.373 177.224 175.900 -0.081 0.000 1.137 38 Y CA 1.490 59.480 58.100 -0.183 0.000 1.181 38 Y CB -0.287 37.991 38.460 -0.304 0.000 0.989 38 Y HN -0.050 nan 8.280 nan 0.000 0.527 39 F N 0.528 120.419 119.950 -0.099 0.000 2.075 39 F HA -0.137 4.285 4.527 -0.174 0.000 0.297 39 F C 2.735 178.445 175.800 -0.151 0.000 1.113 39 F CA 1.026 58.918 58.000 -0.180 0.000 1.218 39 F CB -1.611 37.365 39.000 -0.040 0.000 0.984 39 F HN 0.145 nan 8.300 nan 0.000 0.472 40 A N -0.532 122.359 122.820 0.119 0.000 1.971 40 A HA -0.306 3.909 4.320 -0.175 0.000 0.222 40 A C 2.062 179.644 177.584 -0.003 0.000 1.182 40 A CA 2.124 54.191 52.037 0.049 0.000 0.649 40 A CB -0.881 18.146 19.000 0.044 0.000 0.818 40 A HN 0.389 nan 8.150 nan 0.000 0.458 41 Q N -1.625 118.151 119.800 -0.040 0.000 2.378 41 Q HA 0.123 4.358 4.340 -0.175 0.000 0.205 41 Q C 1.790 177.735 176.000 -0.093 0.000 0.954 41 Q CA 0.515 56.284 55.803 -0.057 0.000 0.901 41 Q CB -0.196 28.514 28.738 -0.047 0.000 0.981 41 Q HN 0.579 nan 8.270 nan 0.000 0.483 42 L N 0.788 121.925 121.223 -0.144 0.000 2.072 42 L HA -0.017 4.218 4.340 -0.175 0.000 0.205 42 L C 0.074 176.899 176.870 -0.076 0.000 1.079 42 L CA 1.293 56.035 54.840 -0.162 0.000 0.752 42 L CB -0.270 41.660 42.059 -0.214 0.000 0.906 42 L HN 0.354 nan 8.230 nan 0.000 0.436 43 N N -0.024 118.647 118.700 -0.049 0.000 2.705 43 N HA -0.244 4.391 4.740 -0.175 0.000 0.255 43 N C 0.979 176.472 175.510 -0.029 0.000 1.008 43 N CA 0.491 53.522 53.050 -0.032 0.000 0.742 43 N CB -1.202 37.270 38.487 -0.024 0.000 0.906 43 N HN 0.731 nan 8.380 nan 0.000 0.541 44 G N -0.538 108.242 108.800 -0.033 0.000 2.225 44 G HA2 -0.377 3.478 3.960 -0.175 0.000 0.254 44 G HA3 -0.377 3.478 3.960 -0.175 0.000 0.254 44 G C 0.068 174.956 174.900 -0.020 0.000 0.988 44 G CA 0.705 45.789 45.100 -0.027 0.000 0.625 44 G HN 0.581 nan 8.290 nan 0.000 0.527 45 Q N 1.792 121.579 119.800 -0.022 0.000 2.330 45 Q HA 0.440 4.675 4.340 -0.175 0.000 0.279 45 Q C 0.397 176.397 176.000 -0.000 0.000 1.024 45 Q CA 0.670 56.467 55.803 -0.011 0.000 0.900 45 Q CB 0.529 29.258 28.738 -0.016 0.000 1.221 45 Q HN 0.688 nan 8.270 nan 0.000 0.396 46 D N 1.032 121.441 120.400 0.015 0.000 2.253 46 D HA 0.490 5.025 4.640 -0.175 0.000 0.249 46 D C -1.037 175.299 176.300 0.059 0.000 1.049 46 D CA -0.642 53.376 54.000 0.030 0.000 0.929 46 D CB 0.996 41.810 40.800 0.024 0.000 1.176 46 D HN 0.257 nan 8.370 nan 0.000 0.437 47 V N 1.978 121.942 119.914 0.084 0.000 2.864 47 V HA 0.441 4.457 4.120 -0.175 0.000 0.314 47 V C 0.576 176.733 176.094 0.104 0.000 1.073 47 V CA -0.553 61.824 62.300 0.128 0.000 0.956 47 V CB 1.408 33.358 31.823 0.210 0.000 1.023 47 V HN 0.944 nan 8.190 nan 0.000 0.435 48 N N 0.475 119.237 118.700 0.103 0.000 2.200 48 N HA 0.025 4.660 4.740 -0.175 0.000 0.233 48 N C 0.340 175.901 175.510 0.086 0.000 1.236 48 N CA 0.280 53.378 53.050 0.081 0.000 0.845 48 N CB 0.475 38.998 38.487 0.059 0.000 1.257 48 N HN 0.689 nan 8.380 nan 0.000 0.472 49 D N 0.929 121.385 120.400 0.094 0.000 2.398 49 D HA 0.010 4.545 4.640 -0.175 0.000 0.210 49 D C 1.673 178.034 176.300 0.102 0.000 1.094 49 D CA -0.417 53.637 54.000 0.089 0.000 0.839 49 D CB 0.165 41.006 40.800 0.068 0.000 0.963 49 D HN 0.132 nan 8.370 nan 0.000 0.506 50 L N 0.360 121.650 121.223 0.112 0.000 2.151 50 L HA -0.246 3.989 4.340 -0.175 0.000 0.215 50 L C 1.915 178.817 176.870 0.055 0.000 1.084 50 L CA 1.644 56.528 54.840 0.073 0.000 0.764 50 L CB -1.006 41.138 42.059 0.141 0.000 0.891 50 L HN 0.137 nan 8.230 nan 0.000 0.435 51 Y N 0.232 120.540 120.300 0.013 0.000 2.092 51 Y HA -0.286 4.153 4.550 -0.184 0.000 0.282 51 Y C 2.702 178.601 175.900 -0.002 0.000 1.126 51 Y CA 2.105 60.208 58.100 0.006 0.000 1.111 51 Y CB -0.251 38.219 38.460 0.016 0.000 0.987 51 Y HN 0.366 nan 8.280 nan 0.000 0.489 52 E N 0.635 120.984 120.200 0.249 0.000 2.070 52 E HA -0.279 3.966 4.350 -0.175 0.000 0.197 52 E C 2.101 178.724 176.600 0.038 0.000 1.004 52 E CA 1.746 58.235 56.400 0.149 0.000 0.805 52 E CB -0.863 28.910 29.700 0.122 0.000 0.744 52 E HN 0.535 nan 8.360 nan 0.000 0.451 53 L N -0.472 120.752 121.223 0.002 0.000 1.997 53 L HA -0.220 4.015 4.340 -0.175 0.000 0.216 53 L C 2.436 179.235 176.870 -0.119 0.000 1.074 53 L CA 1.920 56.724 54.840 -0.061 0.000 0.763 53 L CB -0.615 41.379 42.059 -0.109 0.000 0.890 53 L HN 0.149 nan 8.230 nan 0.000 0.434 54 V N -0.761 119.046 119.914 -0.178 0.000 2.261 54 V HA -0.305 3.710 4.120 -0.175 0.000 0.246 54 V C 2.430 178.401 176.094 -0.204 0.000 1.047 54 V CA 1.866 64.029 62.300 -0.227 0.000 1.015 54 V CB -0.614 31.032 31.823 -0.295 0.000 0.642 54 V HN 0.487 nan 8.190 nan 0.000 0.446 55 L N 0.667 121.750 121.223 -0.233 0.000 1.997 55 L HA -0.233 4.002 4.340 -0.175 0.000 0.216 55 L C 2.487 179.334 176.870 -0.038 0.000 1.074 55 L CA 2.582 57.336 54.840 -0.144 0.000 0.763 55 L CB -0.869 41.157 42.059 -0.056 0.000 0.890 55 L HN 0.278 nan 8.230 nan 0.000 0.434 56 A N -1.260 121.580 122.820 0.033 0.000 1.940 56 A HA -0.268 3.947 4.320 -0.175 0.000 0.219 56 A C 2.235 179.776 177.584 -0.071 0.000 1.176 56 A CA 1.833 53.937 52.037 0.112 0.000 0.631 56 A CB -0.669 18.440 19.000 0.183 0.000 0.814 56 A HN 0.549 nan 8.150 nan 0.000 0.446 57 E N -0.678 119.465 120.200 -0.094 0.000 2.106 57 E HA -0.079 4.166 4.350 -0.175 0.000 0.192 57 E C 1.781 178.288 176.600 -0.155 0.000 0.984 57 E CA 1.278 57.603 56.400 -0.124 0.000 0.806 57 E CB -0.231 29.393 29.700 -0.126 0.000 0.750 57 E HN 0.223 nan 8.360 nan 0.000 0.458 58 V N 0.069 119.890 119.914 -0.155 0.000 2.426 58 V HA -0.109 3.906 4.120 -0.175 0.000 0.242 58 V C 1.842 177.829 176.094 -0.177 0.000 1.036 58 V CA 1.624 63.834 62.300 -0.149 0.000 1.044 58 V CB -0.160 31.583 31.823 -0.133 0.000 0.688 58 V HN 0.263 nan 8.190 nan 0.000 0.462 59 E N -0.536 119.541 120.200 -0.206 0.000 2.058 59 E HA -0.301 3.944 4.350 -0.175 0.000 0.194 59 E C 2.202 178.550 176.600 -0.420 0.000 0.997 59 E CA 1.689 57.940 56.400 -0.249 0.000 0.801 59 E CB -0.150 29.458 29.700 -0.154 0.000 0.746 59 E HN 0.652 nan 8.360 nan 0.000 0.450 60 Q N -0.110 119.287 119.800 -0.671 0.000 1.978 60 Q HA -0.208 4.027 4.340 -0.175 0.000 0.211 60 Q C -0.568 175.269 176.000 -0.271 0.000 1.013 60 Q CA 2.339 57.799 55.803 -0.572 0.000 0.869 60 Q CB -1.169 27.301 28.738 -0.447 0.000 0.953 60 Q HN 0.223 nan 8.270 nan 0.000 0.415 61 P HA -0.216 nan 4.420 nan 0.000 0.216 61 P C 1.378 178.614 177.300 -0.106 0.000 1.157 61 P CA 1.086 64.110 63.100 -0.126 0.000 0.880 61 P CB -0.180 31.451 31.700 -0.114 0.000 0.791 62 L N -0.674 120.479 121.223 -0.116 0.000 1.943 62 L HA -0.180 4.056 4.340 -0.175 0.000 0.215 62 L C 2.332 179.160 176.870 -0.070 0.000 1.074 62 L CA 1.876 56.663 54.840 -0.088 0.000 0.759 62 L CB -1.633 40.377 42.059 -0.083 0.000 0.888 62 L HN -0.123 nan 8.230 nan 0.000 0.433 63 L N -0.331 120.847 121.223 -0.075 0.000 1.997 63 L HA -0.316 3.919 4.340 -0.175 0.000 0.216 63 L C 2.508 179.362 176.870 -0.026 0.000 1.074 63 L CA 1.901 56.719 54.840 -0.035 0.000 0.763 63 L CB -1.129 40.916 42.059 -0.023 0.000 0.890 63 L HN 0.448 nan 8.230 nan 0.000 0.434 64 D N 0.005 120.375 120.400 -0.050 0.000 2.127 64 D HA -0.270 4.265 4.640 -0.175 0.000 0.190 64 D C 2.135 178.428 176.300 -0.011 0.000 1.000 64 D CA 1.906 55.887 54.000 -0.030 0.000 0.839 64 D CB -0.018 40.752 40.800 -0.050 0.000 0.955 64 D HN 0.101 nan 8.370 nan 0.000 0.446 65 M N -0.457 119.129 119.600 -0.023 0.000 2.200 65 M HA -0.052 4.323 4.480 -0.175 0.000 0.265 65 M C 2.070 178.382 176.300 0.019 0.000 1.066 65 M CA 0.662 55.957 55.300 -0.008 0.000 1.127 65 M CB -0.138 32.441 32.600 -0.036 0.000 1.379 65 M HN -0.077 nan 8.290 nan 0.000 0.420 66 V N -0.171 119.744 119.914 0.001 0.000 2.358 66 V HA -0.272 3.743 4.120 -0.175 0.000 0.246 66 V C 2.386 178.536 176.094 0.093 0.000 1.047 66 V CA 1.369 63.687 62.300 0.030 0.000 1.035 66 V CB -0.492 31.331 31.823 -0.001 0.000 0.658 66 V HN 0.445 nan 8.190 nan 0.000 0.452 67 M N -0.932 118.702 119.600 0.057 0.000 2.229 67 M HA -0.177 4.198 4.480 -0.175 0.000 0.264 67 M C 2.170 178.507 176.300 0.062 0.000 1.063 67 M CA 1.569 56.903 55.300 0.055 0.000 1.114 67 M CB -1.074 31.547 32.600 0.035 0.000 1.387 67 M HN 0.436 nan 8.290 nan 0.000 0.420 68 Q N -1.201 118.639 119.800 0.066 0.000 2.079 68 Q HA -0.207 4.028 4.340 -0.175 0.000 0.200 68 Q C 1.994 178.050 176.000 0.093 0.000 0.974 68 Q CA 1.512 57.353 55.803 0.063 0.000 0.840 68 Q CB -0.293 28.478 28.738 0.056 0.000 0.898 68 Q HN 0.476 nan 8.270 nan 0.000 0.430 69 Y N 1.158 121.452 120.300 -0.010 0.000 2.145 69 Y HA -0.227 4.217 4.550 -0.177 0.000 0.286 69 Y C 2.519 178.415 175.900 -0.007 0.000 1.145 69 Y CA 1.905 60.000 58.100 -0.009 0.000 1.148 69 Y CB -0.274 38.180 38.460 -0.010 0.000 0.981 69 Y HN 0.167 nan 8.280 nan 0.000 0.507 70 T N -2.088 112.539 114.554 0.122 0.000 3.148 70 T HA 0.079 4.324 4.350 -0.175 0.000 0.253 70 T C 0.863 175.559 174.700 -0.005 0.000 1.134 70 T CA 0.350 62.469 62.100 0.031 0.000 1.051 70 T CB -0.472 68.444 68.868 0.079 0.000 0.959 70 T HN 0.362 nan 8.240 nan 0.000 0.525 71 R N 0.121 120.618 120.500 -0.004 0.000 3.416 71 R HA -0.165 4.070 4.340 -0.175 0.000 0.263 71 R C 1.218 177.518 176.300 0.001 0.000 1.053 71 R CA 0.637 56.731 56.100 -0.010 0.000 0.705 71 R CB -1.779 28.500 30.300 -0.035 0.000 1.124 71 R HN 0.944 nan 8.270 nan 0.000 0.444 72 G N -1.121 107.687 108.800 0.014 0.000 2.175 72 G HA2 -0.358 3.497 3.960 -0.175 0.000 0.244 72 G HA3 -0.358 3.497 3.960 -0.175 0.000 0.244 72 G C -0.149 174.761 174.900 0.016 0.000 0.982 72 G CA 0.045 45.154 45.100 0.015 0.000 0.641 72 G HN 0.466 nan 8.290 nan 0.000 0.527 73 N N 1.221 119.931 118.700 0.016 0.000 2.402 73 N HA 0.365 5.000 4.740 -0.175 0.000 0.252 73 N C 1.556 177.081 175.510 0.024 0.000 1.118 73 N CA 0.166 53.226 53.050 0.016 0.000 0.945 73 N CB 0.518 39.011 38.487 0.010 0.000 1.147 73 N HN 0.584 nan 8.380 nan 0.000 0.495 74 Q N 1.538 121.351 119.800 0.021 0.000 2.046 74 Q HA -0.098 4.137 4.340 -0.175 0.000 0.200 74 Q C 1.185 177.199 176.000 0.023 0.000 0.975 74 Q CA 1.627 57.444 55.803 0.024 0.000 0.836 74 Q CB -0.009 28.741 28.738 0.020 0.000 0.896 74 Q HN 0.619 nan 8.270 nan 0.000 0.428 75 T N 0.976 115.541 114.554 0.019 0.000 2.665 75 T HA -0.192 4.053 4.350 -0.175 0.000 0.268 75 T C 1.766 176.479 174.700 0.022 0.000 1.035 75 T CA 1.233 63.344 62.100 0.017 0.000 1.151 75 T CB -0.142 68.734 68.868 0.013 0.000 0.862 75 T HN 0.224 nan 8.240 nan 0.000 0.438 76 R N 0.562 121.077 120.500 0.026 0.000 2.062 76 R HA 0.009 4.244 4.340 -0.175 0.000 0.231 76 R C 2.899 179.228 176.300 0.047 0.000 1.136 76 R CA 1.323 57.445 56.100 0.037 0.000 0.948 76 R CB -0.728 29.596 30.300 0.040 0.000 0.845 76 R HN 0.400 nan 8.270 nan 0.000 0.430 77 A N 1.374 124.224 122.820 0.050 0.000 1.869 77 A HA -0.248 3.967 4.320 -0.175 0.000 0.218 77 A C 2.381 179.985 177.584 0.032 0.000 1.203 77 A CA 2.333 54.400 52.037 0.049 0.000 0.638 77 A CB -0.988 18.038 19.000 0.044 0.000 0.831 77 A HN 0.468 nan 8.150 nan 0.000 0.450 78 A N -1.135 121.702 122.820 0.027 0.000 2.024 78 A HA -0.048 4.167 4.320 -0.175 0.000 0.220 78 A C 2.223 179.818 177.584 0.018 0.000 1.164 78 A CA 1.650 53.700 52.037 0.022 0.000 0.643 78 A CB -0.541 18.471 19.000 0.020 0.000 0.806 78 A HN 0.596 nan 8.150 nan 0.000 0.451 79 L N -0.466 120.769 121.223 0.021 0.000 2.044 79 L HA -0.121 4.114 4.340 -0.175 0.000 0.205 79 L C 2.786 179.665 176.870 0.016 0.000 1.075 79 L CA 1.857 56.708 54.840 0.018 0.000 0.747 79 L CB -0.270 41.801 42.059 0.020 0.000 0.903 79 L HN 0.669 nan 8.230 nan 0.000 0.435 80 M N -2.485 117.128 119.600 0.021 0.000 2.419 80 M HA -0.108 4.267 4.480 -0.175 0.000 0.264 80 M C 1.910 178.206 176.300 -0.006 0.000 1.082 80 M CA 1.539 56.846 55.300 0.011 0.000 1.119 80 M CB -0.342 32.274 32.600 0.026 0.000 1.398 80 M HN 0.158 nan 8.290 nan 0.000 0.453 81 M N 0.921 120.520 119.600 -0.001 0.000 2.419 81 M HA 0.181 4.556 4.480 -0.175 0.000 0.264 81 M C 1.188 177.487 176.300 -0.002 0.000 1.082 81 M CA 1.157 56.453 55.300 -0.006 0.000 1.119 81 M CB 0.002 32.603 32.600 0.001 0.000 1.398 81 M HN 0.720 nan 8.290 nan 0.000 0.453 82 G N 2.577 111.378 108.800 0.003 0.000 2.137 82 G HA2 -0.219 3.636 3.960 -0.175 0.000 0.237 82 G HA3 -0.219 3.636 3.960 -0.175 0.000 0.237 82 G C 0.062 174.967 174.900 0.008 0.000 1.002 82 G CA 0.428 45.530 45.100 0.004 0.000 0.702 82 G HN 0.604 nan 8.290 nan 0.000 0.515 83 I N -3.276 117.301 120.570 0.011 0.000 2.957 83 I HA 0.583 4.648 4.170 -0.175 0.000 0.310 83 I C 0.241 176.366 176.117 0.014 0.000 1.063 83 I CA -1.418 59.890 61.300 0.014 0.000 1.033 83 I CB 1.660 39.671 38.000 0.019 0.000 1.230 83 I HN 0.028 nan 8.210 nan 0.000 0.447 84 N N 2.282 120.990 118.700 0.014 0.000 2.395 84 N HA -0.030 4.605 4.740 -0.175 0.000 0.246 84 N C 0.796 176.315 175.510 0.014 0.000 1.246 84 N CA 0.220 53.278 53.050 0.012 0.000 0.879 84 N CB 0.938 39.431 38.487 0.011 0.000 1.098 84 N HN 0.649 nan 8.380 nan 0.000 0.444 85 R N 2.180 122.688 120.500 0.013 0.000 2.120 85 R HA -0.091 4.144 4.340 -0.175 0.000 0.234 85 R C 1.954 178.262 176.300 0.014 0.000 1.123 85 R CA 1.659 57.768 56.100 0.014 0.000 0.975 85 R CB -0.384 29.923 30.300 0.012 0.000 0.866 85 R HN 0.764 nan 8.270 nan 0.000 0.446 86 G N -0.836 107.971 108.800 0.011 0.000 2.403 86 G HA2 -0.253 3.602 3.960 -0.175 0.000 0.216 86 G HA3 -0.253 3.602 3.960 -0.175 0.000 0.216 86 G C 1.435 176.341 174.900 0.011 0.000 1.154 86 G CA 1.173 46.279 45.100 0.010 0.000 0.784 86 G HN 0.512 nan 8.290 nan 0.000 0.538 87 T N -0.455 114.107 114.554 0.014 0.000 2.851 87 T HA -0.017 4.228 4.350 -0.175 0.000 0.262 87 T C 2.363 177.079 174.700 0.026 0.000 1.043 87 T CA 1.117 63.227 62.100 0.017 0.000 1.140 87 T CB -0.365 68.514 68.868 0.020 0.000 0.872 87 T HN 0.073 nan 8.240 nan 0.000 0.446 88 L N 1.601 122.842 121.223 0.029 0.000 2.051 88 L HA -0.083 4.152 4.340 -0.175 0.000 0.214 88 L C 2.829 179.722 176.870 0.038 0.000 1.076 88 L CA 2.165 57.028 54.840 0.038 0.000 0.758 88 L CB -0.692 41.387 42.059 0.032 0.000 0.890 88 L HN 0.315 nan 8.230 nan 0.000 0.433 89 R N -0.327 120.188 120.500 0.026 0.000 2.073 89 R HA -0.223 4.012 4.340 -0.175 0.000 0.234 89 R C 2.490 178.800 176.300 0.016 0.000 1.134 89 R CA 1.922 58.035 56.100 0.021 0.000 0.952 89 R CB -0.384 29.924 30.300 0.014 0.000 0.850 89 R HN 0.439 nan 8.270 nan 0.000 0.433 90 K N 0.853 121.259 120.400 0.009 0.000 2.009 90 K HA -0.218 3.997 4.320 -0.175 0.000 0.210 90 K C 1.920 178.510 176.600 -0.017 0.000 1.049 90 K CA 2.078 58.361 56.287 -0.007 0.000 0.929 90 K CB -0.064 32.431 32.500 -0.008 0.000 0.714 90 K HN 0.167 nan 8.250 nan 0.000 0.440 91 K N 0.624 121.032 120.400 0.015 0.000 2.032 91 K HA -0.134 4.081 4.320 -0.175 0.000 0.209 91 K C 2.269 178.926 176.600 0.095 0.000 1.048 91 K CA 1.606 57.921 56.287 0.047 0.000 0.927 91 K CB -0.205 32.383 32.500 0.146 0.000 0.712 91 K HN 0.172 nan 8.250 nan 0.000 0.441 92 L N 1.180 122.463 121.223 0.100 0.000 2.079 92 L HA -0.219 4.016 4.340 -0.175 0.000 0.210 92 L C 2.650 179.560 176.870 0.067 0.000 1.081 92 L CA 1.303 56.209 54.840 0.109 0.000 0.752 92 L CB -0.298 41.803 42.059 0.069 0.000 0.896 92 L HN 0.209 nan 8.230 nan 0.000 0.433 93 K N 0.679 121.089 120.400 0.016 0.000 2.025 93 K HA -0.254 3.961 4.320 -0.175 0.000 0.207 93 K C 2.223 178.793 176.600 -0.050 0.000 1.049 93 K CA 1.587 57.868 56.287 -0.010 0.000 0.933 93 K CB -0.011 32.477 32.500 -0.019 0.000 0.714 93 K HN 0.114 nan 8.250 nan 0.000 0.438 94 K N -0.107 120.215 120.400 -0.130 0.000 2.059 94 K HA -0.203 4.012 4.320 -0.175 0.000 0.212 94 K C 1.018 177.434 176.600 -0.306 0.000 1.050 94 K CA 1.795 57.909 56.287 -0.289 0.000 0.927 94 K CB -0.218 31.977 32.500 -0.509 0.000 0.714 94 K HN 0.188 nan 8.250 nan 0.000 0.447 95 Y N 0.384 120.684 120.300 -0.000 0.000 2.537 95 Y HA 0.261 4.814 4.550 0.005 0.000 0.303 95 Y C 1.057 176.955 175.900 -0.002 0.000 1.176 95 Y CA 0.118 58.217 58.100 -0.003 0.000 1.273 95 Y CB 0.222 38.679 38.460 -0.005 0.000 1.110 95 Y HN 0.378 nan 8.280 nan 0.000 0.518 96 G N 0.837 109.689 108.800 0.087 0.000 2.283 96 G HA2 -0.359 3.496 3.960 -0.175 0.000 0.280 96 G HA3 -0.359 3.496 3.960 -0.175 0.000 0.280 96 G C 0.205 175.142 174.900 0.063 0.000 1.029 96 G CA 0.131 45.265 45.100 0.058 0.000 0.840 96 G HN 0.408 nan 8.290 nan 0.000 0.505 97 M N 0.781 120.428 119.600 0.079 0.000 2.852 97 M HA 0.338 4.713 4.480 -0.175 0.000 0.321 97 M C 0.420 176.746 176.300 0.043 0.000 1.337 97 M CA 0.113 55.450 55.300 0.062 0.000 1.406 97 M CB 0.134 32.781 32.600 0.078 0.000 1.152 97 M HN 0.390 nan 8.290 nan 0.000 0.508 98 N N 0.000 118.719 118.700 0.031 0.000 1.763 98 N HA 0.000 4.635 4.740 -0.175 0.000 0.220 98 N CA 0.000 53.063 53.050 0.022 0.000 0.885 98 N CB 0.000 38.498 38.487 0.018 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667