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 2qnh_1_p DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.289 177.300 -0.019 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 3 I N 0.987 121.546 120.570 -0.018 0.000 2.571 3 I HA 0.574 4.744 4.170 0.000 0.000 0.289 3 I C -1.329 174.779 176.117 -0.016 0.000 1.115 3 I CA -0.189 61.100 61.300 -0.018 0.000 1.045 3 I CB 1.915 39.904 38.000 -0.019 0.000 1.238 3 I HN 0.390 nan 8.210 nan 0.000 0.424 4 T N 3.986 118.530 114.554 -0.018 0.000 2.772 4 T HA 0.357 4.707 4.350 0.000 0.000 0.288 4 T C 0.953 175.642 174.700 -0.019 0.000 0.994 4 T CA -0.562 61.528 62.100 -0.016 0.000 0.951 4 T CB 1.143 70.001 68.868 -0.016 0.000 0.933 4 T HN 0.795 nan 8.240 nan 0.000 0.447 5 K N 3.024 123.414 120.400 -0.016 0.000 2.127 5 K HA -0.292 4.028 4.320 0.000 0.000 0.208 5 K C 1.685 178.274 176.600 -0.018 0.000 1.047 5 K CA 1.997 58.275 56.287 -0.015 0.000 0.927 5 K CB -0.383 32.110 32.500 -0.012 0.000 0.716 5 K HN 0.803 nan 8.250 nan 0.000 0.450 6 E N 2.228 122.418 120.200 -0.017 0.000 2.058 6 E HA -0.272 4.078 4.350 0.000 0.000 0.194 6 E C 2.106 178.691 176.600 -0.026 0.000 0.997 6 E CA 1.756 58.146 56.400 -0.017 0.000 0.801 6 E CB -0.491 29.201 29.700 -0.013 0.000 0.746 6 E HN 0.776 nan 8.360 nan 0.000 0.450 7 E N 2.333 122.515 120.200 -0.030 0.000 2.267 7 E HA -0.235 4.115 4.350 0.000 0.000 0.197 7 E C 1.900 178.462 176.600 -0.063 0.000 0.998 7 E CA 1.692 58.066 56.400 -0.044 0.000 0.830 7 E CB -0.173 29.503 29.700 -0.040 0.000 0.751 7 E HN 0.324 nan 8.360 nan 0.000 0.491 8 K N 0.443 120.811 120.400 -0.052 0.000 2.276 8 K HA 0.031 4.351 4.320 0.000 0.000 0.198 8 K C 2.119 178.687 176.600 -0.053 0.000 1.052 8 K CA 0.524 56.774 56.287 -0.062 0.000 0.984 8 K CB 0.027 32.501 32.500 -0.044 0.000 0.836 8 K HN -0.037 nan 8.250 nan 0.000 0.490 9 Q N 1.870 121.651 119.800 -0.033 0.000 2.030 9 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 9 Q C 1.815 177.812 176.000 -0.005 0.000 0.986 9 Q CA 2.370 58.163 55.803 -0.017 0.000 0.843 9 Q CB -0.353 28.377 28.738 -0.012 0.000 0.904 9 Q HN 0.662 nan 8.270 nan 0.000 0.420 10 K N 0.739 121.134 120.400 -0.007 0.000 2.366 10 K HA -0.138 4.182 4.320 0.000 0.000 0.202 10 K C 2.020 178.672 176.600 0.087 0.000 1.045 10 K CA 1.755 58.062 56.287 0.034 0.000 0.934 10 K CB -0.688 31.828 32.500 0.026 0.000 0.746 10 K HN 0.257 nan 8.250 nan 0.000 0.470 11 V N -1.581 118.311 119.914 -0.036 0.000 2.599 11 V HA -0.057 4.063 4.120 0.000 0.000 0.245 11 V C 2.005 178.188 176.094 0.148 0.000 1.046 11 V CA 0.472 62.735 62.300 -0.062 0.000 1.065 11 V CB -0.406 31.202 31.823 -0.357 0.000 0.703 11 V HN 0.043 nan 8.190 nan 0.000 0.464 12 I N 1.007 121.614 120.570 0.061 0.000 2.248 12 I HA -0.250 3.920 4.170 0.000 0.000 0.248 12 I C 2.776 178.930 176.117 0.062 0.000 1.107 12 I CA 2.365 63.698 61.300 0.055 0.000 1.373 12 I CB -0.627 37.382 38.000 0.016 0.000 1.055 12 I HN 0.510 nan 8.210 nan 0.000 0.418 13 Q N -0.403 119.437 119.800 0.066 0.000 2.123 13 Q HA -0.194 4.146 4.340 0.000 0.000 0.196 13 Q C 1.983 178.010 176.000 0.044 0.000 0.958 13 Q CA 1.287 57.105 55.803 0.025 0.000 0.841 13 Q CB 0.204 28.946 28.738 0.007 0.000 0.915 13 Q HN 0.442 nan 8.270 nan 0.000 0.455 14 E N -1.106 119.171 120.200 0.128 0.000 2.431 14 E HA 0.013 4.363 4.350 0.000 0.000 0.200 14 E C 0.317 176.824 176.600 -0.155 0.000 0.995 14 E CA 0.378 56.769 56.400 -0.014 0.000 0.915 14 E CB 0.228 29.897 29.700 -0.052 0.000 0.930 14 E HN 0.316 nan 8.360 nan 0.000 0.496 15 F N -0.148 119.799 119.950 -0.005 0.000 2.661 15 F HA 0.566 5.094 4.527 0.000 0.000 0.306 15 F C 0.723 176.527 175.800 0.007 0.000 1.094 15 F CA -0.001 58.000 58.000 0.001 0.000 1.254 15 F CB 0.412 39.412 39.000 0.000 0.000 1.040 15 F HN 0.093 nan 8.300 nan 0.000 0.562 16 A N 0.319 123.224 122.820 0.143 0.000 3.791 16 A HA 0.693 5.013 4.320 0.000 0.000 0.159 16 A C 1.330 178.958 177.584 0.074 0.000 1.359 16 A CA -0.400 51.697 52.037 0.100 0.000 0.899 16 A CB 0.789 19.842 19.000 0.088 0.000 1.642 16 A HN 0.132 nan 8.150 nan 0.000 0.612 17 R N -2.197 118.357 120.500 0.090 0.000 2.098 17 R HA 0.306 4.646 4.340 0.000 0.000 0.203 17 R C -0.765 175.643 176.300 0.179 0.000 1.166 17 R CA 0.537 56.703 56.100 0.111 0.000 1.090 17 R CB 0.188 30.555 30.300 0.112 0.000 0.992 17 R HN 0.490 nan 8.270 nan 0.000 0.477 18 F N 2.727 122.688 119.950 0.018 0.000 2.536 18 F HA 0.457 4.984 4.527 0.000 0.000 0.322 18 F C -2.629 173.183 175.800 0.020 0.000 1.144 18 F CA -3.263 54.747 58.000 0.016 0.000 0.924 18 F CB 1.478 40.485 39.000 0.013 0.000 1.181 18 F HN -0.180 nan 8.300 nan 0.000 0.438 19 P HA 0.283 nan 4.420 nan 0.000 0.261 19 P C 0.351 177.127 177.300 -0.872 0.000 1.203 19 P CA 1.053 63.750 63.100 -0.671 0.000 0.767 19 P CB 0.496 31.921 31.700 -0.458 0.000 0.785 20 G N 2.854 111.412 108.800 -0.404 0.000 2.132 20 G HA2 -0.218 3.742 3.960 0.000 0.000 0.234 20 G HA3 -0.218 3.742 3.960 0.000 0.000 0.234 20 G C 0.287 175.153 174.900 -0.057 0.000 0.989 20 G CA -0.308 44.662 45.100 -0.216 0.000 0.676 20 G HN 0.585 nan 8.290 nan 0.000 0.522 21 D N 1.420 121.825 120.400 0.008 0.000 2.994 21 D HA 0.242 4.882 4.640 0.000 0.000 0.240 21 D C 1.080 177.443 176.300 0.105 0.000 1.195 21 D CA 0.586 54.708 54.000 0.205 0.000 0.957 21 D CB -0.186 40.844 40.800 0.383 0.000 1.105 21 D HN 0.234 nan 8.370 nan 0.000 0.477 22 T N -0.755 113.836 114.554 0.063 0.000 2.923 22 T HA 0.060 4.410 4.350 0.000 0.000 0.309 22 T C 1.359 176.088 174.700 0.048 0.000 1.059 22 T CA 1.461 63.586 62.100 0.042 0.000 1.133 22 T CB 0.301 69.186 68.868 0.030 0.000 1.053 22 T HN 0.586 nan 8.240 nan 0.000 0.530 23 G N 3.376 112.199 108.800 0.038 0.000 2.187 23 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 23 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 23 G C 0.432 175.362 174.900 0.049 0.000 1.000 23 G CA 0.796 45.919 45.100 0.038 0.000 0.718 23 G HN 1.153 nan 8.290 nan 0.000 0.519 24 S N -0.652 115.084 115.700 0.059 0.000 2.553 24 S HA 0.310 4.780 4.470 0.000 0.000 0.271 24 S C 2.293 176.933 174.600 0.065 0.000 1.362 24 S CA 1.373 59.617 58.200 0.072 0.000 1.010 24 S CB 0.341 63.590 63.200 0.083 0.000 0.865 24 S HN 1.216 nan 8.310 nan 0.000 0.543 25 T N 1.294 115.891 114.554 0.072 0.000 2.698 25 T HA -0.136 4.214 4.350 0.000 0.000 0.260 25 T C 1.515 176.251 174.700 0.061 0.000 1.044 25 T CA 1.380 63.524 62.100 0.072 0.000 1.149 25 T CB -1.102 67.813 68.868 0.079 0.000 0.864 25 T HN 0.843 nan 8.240 nan 0.000 0.419 26 E N 1.715 121.950 120.200 0.057 0.000 2.187 26 E HA -0.125 4.225 4.350 0.000 0.000 0.199 26 E C 1.876 178.504 176.600 0.047 0.000 1.004 26 E CA 1.206 57.638 56.400 0.052 0.000 0.813 26 E CB -1.137 28.599 29.700 0.059 0.000 0.736 26 E HN 0.440 nan 8.360 nan 0.000 0.468 27 V N 1.019 120.962 119.914 0.047 0.000 2.267 27 V HA -0.295 3.825 4.120 0.000 0.000 0.228 27 V C 2.304 178.418 176.094 0.033 0.000 1.040 27 V CA 1.880 64.201 62.300 0.036 0.000 1.010 27 V CB -1.027 30.817 31.823 0.034 0.000 0.649 27 V HN 0.301 nan 8.190 nan 0.000 0.464 28 Q N -0.606 119.215 119.800 0.036 0.000 2.266 28 Q HA -0.351 3.989 4.340 0.000 0.000 0.222 28 Q C 2.017 178.036 176.000 0.032 0.000 1.078 28 Q CA 3.104 58.928 55.803 0.034 0.000 0.964 28 Q CB -0.906 27.857 28.738 0.043 0.000 1.094 28 Q HN 0.570 nan 8.270 nan 0.000 0.465 29 V N 0.216 120.153 119.914 0.038 0.000 2.229 29 V HA -0.283 3.837 4.120 0.000 0.000 0.243 29 V C 2.274 178.383 176.094 0.025 0.000 1.042 29 V CA 1.840 64.162 62.300 0.036 0.000 1.000 29 V CB -1.298 30.551 31.823 0.044 0.000 0.637 29 V HN 0.573 nan 8.190 nan 0.000 0.446 30 A N -0.140 122.694 122.820 0.024 0.000 1.954 30 A HA -0.318 4.002 4.320 0.000 0.000 0.222 30 A C 2.263 179.849 177.584 0.005 0.000 1.199 30 A CA 2.665 54.711 52.037 0.014 0.000 0.657 30 A CB -0.806 18.203 19.000 0.015 0.000 0.823 30 A HN 0.538 nan 8.150 nan 0.000 0.463 31 L N -1.018 120.209 121.223 0.006 0.000 1.933 31 L HA -0.217 4.123 4.340 0.000 0.000 0.220 31 L C 2.146 179.016 176.870 0.001 0.000 1.078 31 L CA 2.024 56.865 54.840 0.001 0.000 0.773 31 L CB -0.410 41.652 42.059 0.005 0.000 0.890 31 L HN 0.333 nan 8.230 nan 0.000 0.434 32 L N 0.376 121.603 121.223 0.008 0.000 2.456 32 L HA -0.208 4.132 4.340 0.000 0.000 0.225 32 L C 2.189 179.062 176.870 0.006 0.000 1.142 32 L CA 1.548 56.393 54.840 0.008 0.000 0.796 32 L CB -1.882 40.187 42.059 0.016 0.000 0.920 32 L HN 0.423 nan 8.230 nan 0.000 0.446 33 T N -1.030 113.526 114.554 0.004 0.000 2.688 33 T HA -0.092 4.258 4.350 0.000 0.000 0.237 33 T C 1.494 176.191 174.700 -0.006 0.000 1.120 33 T CA 0.204 62.304 62.100 0.000 0.000 1.469 33 T CB -0.426 68.442 68.868 -0.000 0.000 1.032 33 T HN 0.167 nan 8.240 nan 0.000 0.405 34 L N 1.705 122.920 121.223 -0.012 0.000 2.762 34 L HA 0.095 4.435 4.340 0.000 0.000 0.250 34 L C 2.170 179.031 176.870 -0.016 0.000 1.160 34 L CA 0.161 54.991 54.840 -0.017 0.000 0.951 34 L CB -0.133 41.910 42.059 -0.027 0.000 1.148 34 L HN 0.111 nan 8.230 nan 0.000 0.424 35 R N -0.176 120.317 120.500 -0.011 0.000 2.123 35 R HA 0.021 4.361 4.340 0.000 0.000 0.209 35 R C 1.952 178.247 176.300 -0.009 0.000 1.078 35 R CA 0.794 56.887 56.100 -0.011 0.000 1.028 35 R CB -0.039 30.256 30.300 -0.008 0.000 0.939 35 R HN 0.244 nan 8.270 nan 0.000 0.463 36 I N 1.775 122.342 120.570 -0.006 0.000 2.142 36 I HA -0.267 3.903 4.170 0.000 0.000 0.240 36 I C 1.599 177.713 176.117 -0.005 0.000 1.078 36 I CA 1.580 62.877 61.300 -0.004 0.000 1.343 36 I CB -1.497 36.502 38.000 -0.002 0.000 1.046 36 I HN 0.238 nan 8.210 nan 0.000 0.405 37 N N 0.430 119.126 118.700 -0.006 0.000 2.223 37 N HA -0.207 4.534 4.740 0.000 0.000 0.185 37 N C 1.966 177.475 175.510 -0.001 0.000 1.016 37 N CA 0.656 53.703 53.050 -0.005 0.000 0.863 37 N CB -0.207 38.275 38.487 -0.008 0.000 0.983 37 N HN 0.315 nan 8.380 nan 0.000 0.429 38 R N 1.227 121.724 120.500 -0.005 0.000 2.148 38 R HA -0.017 4.323 4.340 0.000 0.000 0.227 38 R C 1.644 177.946 176.300 0.004 0.000 1.103 38 R CA 0.848 56.946 56.100 -0.004 0.000 0.983 38 R CB 0.038 30.330 30.300 -0.013 0.000 0.874 38 R HN 0.267 nan 8.270 nan 0.000 0.451 39 L N -0.993 120.231 121.223 0.001 0.000 2.298 39 L HA 0.076 4.416 4.340 0.000 0.000 0.209 39 L C 2.416 179.314 176.870 0.047 0.000 1.084 39 L CA 0.578 55.422 54.840 0.008 0.000 0.816 39 L CB -0.607 41.444 42.059 -0.013 0.000 0.967 39 L HN 0.150 nan 8.230 nan 0.000 0.460 40 S N 0.423 116.136 115.700 0.022 0.000 2.392 40 S HA -0.225 4.245 4.470 0.000 0.000 0.232 40 S C 1.922 176.541 174.600 0.031 0.000 1.041 40 S CA 1.668 59.876 58.200 0.014 0.000 1.026 40 S CB -0.138 63.061 63.200 -0.001 0.000 0.845 40 S HN 0.415 nan 8.310 nan 0.000 0.465 41 E N 0.368 120.594 120.200 0.044 0.000 2.106 41 E HA -0.143 4.207 4.350 0.000 0.000 0.192 41 E C 1.951 178.602 176.600 0.084 0.000 0.984 41 E CA 1.067 57.496 56.400 0.050 0.000 0.806 41 E CB -0.795 28.930 29.700 0.042 0.000 0.750 41 E HN 0.763 nan 8.360 nan 0.000 0.458 42 H N 0.246 119.319 119.070 0.005 0.000 2.491 42 H HA -0.053 4.503 4.556 0.000 0.000 0.290 42 H C 0.546 175.908 175.328 0.057 0.000 1.050 42 H CA 0.840 56.890 56.048 0.004 0.000 1.309 42 H CB 0.399 30.126 29.762 -0.058 0.000 1.392 42 H HN -0.013 nan 8.280 nan 0.000 0.554 43 L N 1.061 122.363 121.223 0.132 0.000 3.202 43 L HA 0.234 4.574 4.340 0.000 0.000 0.278 43 L C 1.192 178.040 176.870 -0.036 0.000 1.268 43 L CA 0.242 55.105 54.840 0.039 0.000 1.034 43 L CB 0.371 42.397 42.059 -0.055 0.000 1.407 43 L HN 0.163 nan 8.230 nan 0.000 0.581 44 K N -1.123 119.274 120.400 -0.006 0.000 2.538 44 K HA 0.218 4.538 4.320 0.000 0.000 0.215 44 K C 0.908 177.502 176.600 -0.010 0.000 1.345 44 K CA 0.350 56.627 56.287 -0.016 0.000 0.985 44 K CB 1.322 33.815 32.500 -0.011 0.000 1.116 44 K HN 0.039 nan 8.250 nan 0.000 0.582 45 V N -0.694 119.220 119.914 0.001 0.000 3.103 45 V HA 0.044 4.164 4.120 0.000 0.000 0.229 45 V C 1.487 177.571 176.094 -0.018 0.000 1.304 45 V CA 0.225 62.521 62.300 -0.007 0.000 1.298 45 V CB 0.348 32.173 31.823 0.003 0.000 1.093 45 V HN 0.313 nan 8.190 nan 0.000 0.489 46 H N 1.661 120.658 119.070 -0.122 0.000 2.556 46 H HA 0.059 4.615 4.556 0.000 0.000 0.268 46 H C 1.548 176.763 175.328 -0.189 0.000 0.996 46 H CA 0.706 56.635 56.048 -0.197 0.000 1.157 46 H CB 0.011 29.556 29.762 -0.362 0.000 1.355 46 H HN 0.475 nan 8.280 nan 0.000 0.597 47 K N 0.552 120.957 120.400 0.007 0.000 2.405 47 K HA -0.323 3.997 4.320 0.000 0.000 0.220 47 K C 0.506 177.163 176.600 0.095 0.000 0.714 47 K CA 2.246 58.551 56.287 0.030 0.000 1.146 47 K CB -0.827 31.663 32.500 -0.017 0.000 0.945 47 K HN 0.290 nan 8.250 nan 0.000 0.655 48 K N 2.539 122.935 120.400 -0.008 0.000 2.397 48 K HA -0.157 4.163 4.320 0.000 0.000 0.263 48 K C 0.014 176.638 176.600 0.041 0.000 1.143 48 K CA 0.924 57.183 56.287 -0.047 0.000 1.207 48 K CB 0.046 32.484 32.500 -0.103 0.000 0.804 48 K HN 0.359 nan 8.250 nan 0.000 0.494 49 D N -0.174 120.160 120.400 -0.109 0.000 4.823 49 D HA 0.265 4.905 4.640 0.000 0.000 0.357 49 D C 0.050 176.093 176.300 -0.429 0.000 1.752 49 D CA -0.172 53.763 54.000 -0.109 0.000 1.000 49 D CB 0.351 41.220 40.800 0.116 0.000 1.515 49 D HN 0.659 nan 8.370 nan 0.000 0.670 50 H N -2.792 115.900 119.070 -0.630 0.000 1.905 50 H HA -0.004 4.552 4.556 0.000 0.000 0.114 50 H C 0.763 175.800 175.328 -0.484 0.000 1.303 50 H CA 0.264 55.902 56.048 -0.684 0.000 0.488 50 H CB -0.096 29.444 29.762 -0.369 0.000 0.380 50 H HN 0.296 nan 8.280 nan 0.000 0.205 51 H N 0.386 119.441 119.070 -0.025 0.000 2.491 51 H HA -0.015 4.541 4.556 0.000 0.000 0.290 51 H C 2.056 177.392 175.328 0.014 0.000 1.050 51 H CA 1.426 57.470 56.048 -0.007 0.000 1.309 51 H CB 0.138 29.899 29.762 -0.001 0.000 1.392 51 H HN 0.093 nan 8.280 nan 0.000 0.554 52 S N -0.586 115.182 115.700 0.114 0.000 2.481 52 S HA -0.122 4.348 4.470 0.000 0.000 0.231 52 S C 1.557 176.281 174.600 0.206 0.000 0.996 52 S CA 0.599 58.871 58.200 0.120 0.000 0.942 52 S CB -0.222 63.031 63.200 0.089 0.000 0.768 52 S HN 0.623 nan 8.310 nan 0.000 0.520 53 H N 0.888 120.009 119.070 0.086 0.000 2.333 53 H HA -0.054 4.502 4.556 0.000 0.000 0.302 53 H C 2.398 177.751 175.328 0.042 0.000 1.075 53 H CA 1.294 57.382 56.048 0.067 0.000 1.348 53 H CB -0.070 29.742 29.762 0.084 0.000 1.393 53 H HN 0.408 nan 8.280 nan 0.000 0.509 54 R N 1.801 122.395 120.500 0.157 0.000 2.154 54 R HA -0.104 4.236 4.340 0.000 0.000 0.248 54 R C 2.064 178.410 176.300 0.077 0.000 1.155 54 R CA 1.423 57.574 56.100 0.086 0.000 0.979 54 R CB -1.258 29.076 30.300 0.056 0.000 0.869 54 R HN 0.258 nan 8.270 nan 0.000 0.452 55 G N 2.261 111.115 108.800 0.089 0.000 2.808 55 G HA2 -0.232 3.728 3.960 0.000 0.000 0.211 55 G HA3 -0.232 3.728 3.960 0.000 0.000 0.211 55 G C 1.326 176.256 174.900 0.050 0.000 1.364 55 G CA 0.963 46.101 45.100 0.063 0.000 0.824 55 G HN 0.452 nan 8.290 nan 0.000 0.630 56 L N -0.418 120.834 121.223 0.050 0.000 2.661 56 L HA 0.090 4.430 4.340 0.000 0.000 0.236 56 L C 2.231 179.117 176.870 0.028 0.000 1.176 56 L CA 0.339 55.197 54.840 0.030 0.000 0.836 56 L CB -0.561 41.510 42.059 0.020 0.000 0.960 56 L HN 0.091 nan 8.230 nan 0.000 0.455 57 L N 1.227 122.475 121.223 0.042 0.000 1.971 57 L HA -0.127 4.213 4.340 0.000 0.000 0.208 57 L C 2.774 179.660 176.870 0.027 0.000 1.083 57 L CA 2.515 57.376 54.840 0.035 0.000 0.753 57 L CB -0.775 41.314 42.059 0.049 0.000 0.893 57 L HN 0.634 nan 8.230 nan 0.000 0.436 58 M N -1.584 118.033 119.600 0.029 0.000 2.149 58 M HA -0.289 4.191 4.480 0.000 0.000 0.261 58 M C 2.342 178.655 176.300 0.021 0.000 1.064 58 M CA 2.153 57.467 55.300 0.023 0.000 1.102 58 M CB -0.824 31.790 32.600 0.023 0.000 1.369 58 M HN 0.239 nan 8.290 nan 0.000 0.408 59 M N 1.337 120.950 119.600 0.021 0.000 2.088 59 M HA -0.203 4.277 4.480 0.000 0.000 0.256 59 M C 2.001 178.311 176.300 0.018 0.000 1.071 59 M CA 2.207 57.518 55.300 0.018 0.000 1.097 59 M CB -0.235 32.375 32.600 0.016 0.000 1.315 59 M HN 0.252 nan 8.290 nan 0.000 0.406 60 V N 0.377 120.301 119.914 0.017 0.000 2.287 60 V HA -0.246 3.874 4.120 0.000 0.000 0.248 60 V C 2.524 178.630 176.094 0.019 0.000 1.053 60 V CA 2.075 64.384 62.300 0.015 0.000 1.027 60 V CB -2.032 29.797 31.823 0.011 0.000 0.646 60 V HN 0.771 nan 8.190 nan 0.000 0.447 61 G N 0.708 109.520 108.800 0.019 0.000 2.679 61 G HA2 -0.391 3.570 3.960 0.000 0.000 0.217 61 G HA3 -0.391 3.570 3.960 0.000 0.000 0.217 61 G C 1.421 176.336 174.900 0.025 0.000 1.267 61 G CA 1.318 46.430 45.100 0.021 0.000 0.799 61 G HN 0.694 nan 8.290 nan 0.000 0.606 62 Q N 0.004 119.818 119.800 0.024 0.000 2.268 62 Q HA -0.195 4.145 4.340 0.000 0.000 0.210 62 Q C 2.386 178.407 176.000 0.036 0.000 0.988 62 Q CA 1.608 57.428 55.803 0.028 0.000 0.883 62 Q CB -0.411 28.341 28.738 0.024 0.000 0.911 62 Q HN 0.574 nan 8.270 nan 0.000 0.430 63 R N 1.098 121.618 120.500 0.033 0.000 2.096 63 R HA -0.172 4.168 4.340 0.000 0.000 0.229 63 R C 2.533 178.862 176.300 0.048 0.000 1.134 63 R CA 1.881 58.003 56.100 0.038 0.000 0.917 63 R CB -0.256 30.061 30.300 0.029 0.000 0.832 63 R HN 0.299 nan 8.270 nan 0.000 0.430 64 R N 0.399 120.925 120.500 0.042 0.000 2.103 64 R HA -0.213 4.127 4.340 0.000 0.000 0.242 64 R C 2.484 178.822 176.300 0.064 0.000 1.142 64 R CA 2.322 58.451 56.100 0.049 0.000 0.960 64 R CB -0.195 30.127 30.300 0.037 0.000 0.858 64 R HN 0.412 nan 8.270 nan 0.000 0.439 65 R N -0.204 120.330 120.500 0.058 0.000 2.080 65 R HA -0.142 4.198 4.340 0.000 0.000 0.236 65 R C 2.197 178.552 176.300 0.092 0.000 1.137 65 R CA 1.550 57.689 56.100 0.064 0.000 0.943 65 R CB -0.959 29.369 30.300 0.046 0.000 0.846 65 R HN 0.101 nan 8.270 nan 0.000 0.431 66 L N 1.527 122.808 121.223 0.096 0.000 2.127 66 L HA -0.104 4.237 4.340 0.000 0.000 0.211 66 L C 2.397 179.390 176.870 0.205 0.000 1.089 66 L CA 1.508 56.438 54.840 0.149 0.000 0.757 66 L CB -0.506 41.629 42.059 0.127 0.000 0.899 66 L HN 0.217 nan 8.230 nan 0.000 0.434 67 L N -1.722 119.581 121.223 0.134 0.000 2.056 67 L HA -0.150 4.190 4.340 0.000 0.000 0.207 67 L C 2.614 179.551 176.870 0.112 0.000 1.078 67 L CA 0.925 55.832 54.840 0.111 0.000 0.749 67 L CB -0.770 41.352 42.059 0.106 0.000 0.901 67 L HN 0.117 nan 8.230 nan 0.000 0.433 68 R N -0.093 120.485 120.500 0.130 0.000 2.140 68 R HA -0.282 4.058 4.340 0.000 0.000 0.250 68 R C 2.374 178.731 176.300 0.096 0.000 1.150 68 R CA 2.442 58.614 56.100 0.121 0.000 0.966 68 R CB -0.974 29.390 30.300 0.107 0.000 0.869 68 R HN 0.450 nan 8.270 nan 0.000 0.445 69 Y N 1.472 121.775 120.300 0.005 0.000 2.114 69 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 69 Y C 2.245 178.114 175.900 -0.051 0.000 1.165 69 Y CA 1.403 59.492 58.100 -0.019 0.000 1.148 69 Y CB -0.283 38.173 38.460 -0.007 0.000 0.972 69 Y HN 0.062 nan 8.280 nan 0.000 0.504 70 L N 1.165 122.135 121.223 -0.421 0.000 2.064 70 L HA -0.323 4.017 4.340 0.000 0.000 0.216 70 L C 2.362 178.940 176.870 -0.487 0.000 1.077 70 L CA 2.464 56.991 54.840 -0.521 0.000 0.766 70 L CB -1.188 40.741 42.059 -0.217 0.000 0.890 70 L HN 0.542 nan 8.230 nan 0.000 0.435 71 Q N 0.511 120.020 119.800 -0.484 0.000 2.002 71 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 71 Q C 2.272 178.047 176.000 -0.375 0.000 0.988 71 Q CA 1.847 57.236 55.803 -0.690 0.000 0.843 71 Q CB -0.677 27.727 28.738 -0.557 0.000 0.908 71 Q HN 0.448 nan 8.270 nan 0.000 0.420 72 R N 0.463 120.841 120.500 -0.204 0.000 2.228 72 R HA -0.193 4.148 4.340 0.000 0.000 0.259 72 R C 1.602 177.838 176.300 -0.106 0.000 1.183 72 R CA 1.571 57.620 56.100 -0.085 0.000 1.002 72 R CB -0.026 30.311 30.300 0.062 0.000 0.879 72 R HN 0.319 nan 8.270 nan 0.000 0.467 73 E N 0.154 120.225 120.200 -0.215 0.000 2.004 73 E HA -0.034 4.316 4.350 0.000 0.000 0.193 73 E C 0.179 176.688 176.600 -0.153 0.000 0.985 73 E CA 0.794 57.083 56.400 -0.185 0.000 0.832 73 E CB -0.101 29.425 29.700 -0.290 0.000 0.787 73 E HN 0.255 nan 8.360 nan 0.000 0.466 74 D N -1.099 119.184 120.400 -0.195 0.000 2.990 74 D HA 0.128 4.768 4.640 0.000 0.000 0.227 74 D C -2.286 173.915 176.300 -0.164 0.000 1.249 74 D CA -1.786 52.129 54.000 -0.141 0.000 0.891 74 D CB 2.267 43.013 40.800 -0.091 0.000 1.647 74 D HN -0.206 nan 8.370 nan 0.000 0.530 75 P HA -0.045 nan 4.420 nan 0.000 0.239 75 P C 0.679 177.989 177.300 0.017 0.000 1.184 75 P CA 0.587 63.657 63.100 -0.050 0.000 0.760 75 P CB 0.628 32.318 31.700 -0.017 0.000 0.884 76 E N 0.029 120.225 120.200 -0.007 0.000 2.340 76 E HA -0.016 4.334 4.350 0.000 0.000 0.194 76 E C 1.974 178.593 176.600 0.032 0.000 0.996 76 E CA 0.318 56.728 56.400 0.016 0.000 0.869 76 E CB -0.144 29.556 29.700 -0.000 0.000 0.835 76 E HN -0.074 nan 8.360 nan 0.000 0.493 77 R N -0.566 119.937 120.500 0.005 0.000 2.189 77 R HA -0.038 4.302 4.340 0.000 0.000 0.218 77 R C 1.514 177.935 176.300 0.202 0.000 1.074 77 R CA 0.895 57.014 56.100 0.032 0.000 0.991 77 R CB -0.354 29.901 30.300 -0.075 0.000 0.883 77 R HN 0.436 nan 8.270 nan 0.000 0.457 78 Y N 0.507 120.791 120.300 -0.025 0.000 2.239 78 Y HA 0.087 4.637 4.550 0.000 0.000 0.293 78 Y C 2.346 178.240 175.900 -0.010 0.000 1.126 78 Y CA -0.177 57.913 58.100 -0.018 0.000 1.128 78 Y CB 0.074 38.524 38.460 -0.018 0.000 1.066 78 Y HN -0.117 nan 8.280 nan 0.000 0.516 79 R N 0.479 121.072 120.500 0.156 0.000 2.388 79 R HA -0.198 4.142 4.340 0.000 0.000 0.233 79 R C 1.413 177.743 176.300 0.050 0.000 1.156 79 R CA 0.789 56.932 56.100 0.072 0.000 1.036 79 R CB -0.214 30.118 30.300 0.054 0.000 0.847 79 R HN 0.306 nan 8.270 nan 0.000 0.483 80 A N 0.343 123.202 122.820 0.065 0.000 2.265 80 A HA 0.060 4.380 4.320 0.000 0.000 0.226 80 A C 1.750 179.359 177.584 0.041 0.000 1.937 80 A CA -0.295 51.771 52.037 0.048 0.000 0.771 80 A CB -0.461 18.569 19.000 0.050 0.000 1.421 80 A HN 0.033 nan 8.150 nan 0.000 0.570 81 L N 0.085 121.343 121.223 0.059 0.000 2.151 81 L HA -0.248 4.092 4.340 0.000 0.000 0.215 81 L C 2.417 179.282 176.870 -0.008 0.000 1.084 81 L CA 1.764 56.627 54.840 0.039 0.000 0.764 81 L CB -1.526 40.573 42.059 0.067 0.000 0.891 81 L HN 0.389 nan 8.230 nan 0.000 0.435 82 I N 0.214 120.758 120.570 -0.044 0.000 2.060 82 I HA -0.291 3.879 4.170 0.000 0.000 0.233 82 I C 2.556 178.649 176.117 -0.041 0.000 1.054 82 I CA 1.597 62.844 61.300 -0.088 0.000 1.318 82 I CB -0.744 37.169 38.000 -0.144 0.000 1.054 82 I HN 0.370 nan 8.210 nan 0.000 0.395 83 E N 1.290 121.478 120.200 -0.020 0.000 2.045 83 E HA -0.361 3.989 4.350 0.000 0.000 0.212 83 E C 2.134 178.734 176.600 -0.000 0.000 1.039 83 E CA 2.008 58.404 56.400 -0.008 0.000 0.860 83 E CB -0.826 28.876 29.700 0.003 0.000 0.776 83 E HN 0.336 nan 8.360 nan 0.000 0.467 84 K N 1.075 121.482 120.400 0.011 0.000 2.286 84 K HA -0.147 4.173 4.320 0.000 0.000 0.203 84 K C 1.081 177.692 176.600 0.018 0.000 1.045 84 K CA 1.284 57.585 56.287 0.023 0.000 0.935 84 K CB -0.036 32.488 32.500 0.040 0.000 0.737 84 K HN 0.409 nan 8.250 nan 0.000 0.460 85 L N -2.951 118.274 121.223 0.003 0.000 2.825 85 L HA 0.344 4.684 4.340 0.000 0.000 0.222 85 L C 1.184 178.042 176.870 -0.019 0.000 1.823 85 L CA 0.050 54.887 54.840 -0.005 0.000 2.706 85 L CB 0.784 42.838 42.059 -0.007 0.000 2.541 85 L HN 0.205 nan 8.230 nan 0.000 0.690 86 G N -0.253 108.528 108.800 -0.032 0.000 2.613 86 G HA2 -0.152 3.808 3.960 0.000 0.000 0.199 86 G HA3 -0.152 3.808 3.960 0.000 0.000 0.199 86 G C 0.504 175.381 174.900 -0.038 0.000 0.991 86 G CA 0.149 45.225 45.100 -0.040 0.000 0.756 86 G HN 0.427 nan 8.290 nan 0.000 0.515 87 I N 0.497 121.049 120.570 -0.030 0.000 3.164 87 I HA 0.230 4.400 4.170 0.000 0.000 0.278 87 I C 2.067 178.166 176.117 -0.031 0.000 1.320 87 I CA 1.256 62.541 61.300 -0.025 0.000 1.422 87 I CB -0.581 37.408 38.000 -0.018 0.000 1.066 87 I HN 0.275 nan 8.210 nan 0.000 0.503 88 R N 2.295 122.767 120.500 -0.047 0.000 2.162 88 R HA -0.113 4.227 4.340 0.000 0.000 0.245 88 R C 1.490 177.766 176.300 -0.039 0.000 1.129 88 R CA 1.784 57.849 56.100 -0.058 0.000 0.940 88 R CB -0.963 29.278 30.300 -0.097 0.000 0.875 88 R HN 0.643 nan 8.270 nan 0.000 0.437 89 G N 0.000 108.779 108.800 -0.035 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925