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 1n33_1_O 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 0.000 177.277 177.300 -0.038 0.000 1.155 2 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 2 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 3 I N 0.924 121.472 120.570 -0.035 0.000 2.359 3 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 3 I C -0.042 176.060 176.117 -0.024 0.000 1.018 3 I CA -0.068 61.214 61.300 -0.029 0.000 1.173 3 I CB 0.915 38.895 38.000 -0.032 0.000 1.326 3 I HN 0.292 nan 8.210 nan 0.000 0.462 4 T N 4.839 119.381 114.554 -0.019 0.000 2.940 4 T HA 0.082 4.432 4.350 -0.000 0.000 0.309 4 T C 1.467 176.159 174.700 -0.014 0.000 1.056 4 T CA -0.443 61.647 62.100 -0.016 0.000 1.137 4 T CB 0.889 69.750 68.868 -0.011 0.000 0.976 4 T HN 0.478 nan 8.240 nan 0.000 0.547 5 K N 1.464 121.856 120.400 -0.013 0.000 1.987 5 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 5 K C 2.552 179.147 176.600 -0.009 0.000 1.051 5 K CA 1.752 58.032 56.287 -0.012 0.000 0.942 5 K CB -0.177 32.318 32.500 -0.010 0.000 0.722 5 K HN 0.820 nan 8.250 nan 0.000 0.444 6 E N 1.599 121.795 120.200 -0.006 0.000 2.130 6 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 6 E C 1.606 178.204 176.600 -0.002 0.000 0.998 6 E CA 1.434 57.832 56.400 -0.003 0.000 0.806 6 E CB -0.323 29.376 29.700 -0.002 0.000 0.738 6 E HN 0.244 nan 8.360 nan 0.000 0.459 7 E N 1.395 121.592 120.200 -0.005 0.000 2.035 7 E HA -0.235 4.115 4.350 -0.000 0.000 0.204 7 E C 2.047 178.644 176.600 -0.006 0.000 1.025 7 E CA 1.884 58.281 56.400 -0.004 0.000 0.835 7 E CB -0.404 29.291 29.700 -0.009 0.000 0.764 7 E HN 0.445 nan 8.360 nan 0.000 0.457 8 K N 0.719 121.111 120.400 -0.014 0.000 2.034 8 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 8 K C 2.309 178.902 176.600 -0.012 0.000 1.051 8 K CA 2.124 58.398 56.287 -0.021 0.000 0.931 8 K CB -0.187 32.298 32.500 -0.024 0.000 0.715 8 K HN 0.066 nan 8.250 nan 0.000 0.446 9 Q N 0.378 120.174 119.800 -0.007 0.000 2.045 9 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 9 Q C 2.026 178.033 176.000 0.011 0.000 0.991 9 Q CA 2.235 58.037 55.803 -0.001 0.000 0.851 9 Q CB -0.154 28.583 28.738 -0.001 0.000 0.911 9 Q HN 0.158 nan 8.270 nan 0.000 0.418 10 K N 0.293 120.701 120.400 0.014 0.000 2.173 10 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 10 K C 1.628 178.261 176.600 0.055 0.000 1.046 10 K CA 1.760 58.063 56.287 0.026 0.000 0.929 10 K CB -0.530 31.983 32.500 0.022 0.000 0.720 10 K HN 0.304 nan 8.250 nan 0.000 0.453 11 V N -1.954 117.992 119.914 0.053 0.000 3.541 11 V HA 0.144 4.264 4.120 -0.000 0.000 0.267 11 V C 1.661 177.836 176.094 0.136 0.000 1.213 11 V CA 0.765 63.124 62.300 0.097 0.000 1.149 11 V CB -0.385 31.439 31.823 0.000 0.000 0.822 11 V HN 0.261 nan 8.190 nan 0.000 0.462 12 I N -0.391 120.224 120.570 0.075 0.000 2.499 12 I HA -0.020 4.150 4.170 -0.000 0.000 0.243 12 I C 2.570 178.729 176.117 0.070 0.000 1.085 12 I CA 0.696 62.033 61.300 0.063 0.000 1.422 12 I CB -0.409 37.593 38.000 0.003 0.000 1.165 12 I HN 0.233 nan 8.210 nan 0.000 0.440 13 Q N 0.858 120.677 119.800 0.033 0.000 2.325 13 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 13 Q C 1.864 177.871 176.000 0.012 0.000 0.988 13 Q CA 1.483 57.291 55.803 0.007 0.000 0.887 13 Q CB -0.291 28.449 28.738 0.005 0.000 0.915 13 Q HN 0.315 nan 8.270 nan 0.000 0.440 14 E N -0.915 119.325 120.200 0.067 0.000 2.107 14 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 14 E C 0.638 177.179 176.600 -0.099 0.000 0.982 14 E CA 1.065 57.480 56.400 0.026 0.000 0.809 14 E CB 0.004 29.799 29.700 0.159 0.000 0.756 14 E HN 0.394 nan 8.360 nan 0.000 0.459 15 F N -0.139 119.780 119.950 -0.052 0.000 2.720 15 F HA 0.485 5.012 4.527 -0.000 0.000 0.301 15 F C 0.933 176.681 175.800 -0.087 0.000 1.103 15 F CA 0.124 58.090 58.000 -0.057 0.000 1.291 15 F CB -0.343 38.627 39.000 -0.049 0.000 1.086 15 F HN -0.069 nan 8.300 nan 0.000 0.592 16 A N 0.869 123.704 122.820 0.023 0.000 2.583 16 A HA 0.028 4.348 4.320 -0.000 0.000 0.231 16 A C 1.431 178.912 177.584 -0.173 0.000 1.065 16 A CA -0.014 51.936 52.037 -0.145 0.000 0.760 16 A CB 0.312 19.184 19.000 -0.212 0.000 1.001 16 A HN 0.248 nan 8.150 nan 0.000 0.509 17 R N 0.237 120.547 120.500 -0.317 0.000 2.334 17 R HA 0.248 4.588 4.340 -0.000 0.000 0.220 17 R C -1.033 175.341 176.300 0.124 0.000 0.917 17 R CA 0.438 56.499 56.100 -0.064 0.000 1.073 17 R CB -0.974 29.401 30.300 0.125 0.000 1.056 17 R HN 0.834 nan 8.270 nan 0.000 0.506 18 F N -4.362 115.601 119.950 0.021 0.000 2.798 18 F HA 0.229 4.756 4.527 -0.000 0.000 0.325 18 F C -3.214 172.597 175.800 0.017 0.000 1.117 18 F CA -2.509 55.500 58.000 0.015 0.000 0.934 18 F CB -0.118 38.891 39.000 0.015 0.000 1.284 18 F HN -0.251 nan 8.300 nan 0.000 0.468 19 P HA 0.332 nan 4.420 nan 0.000 0.260 19 P C 0.813 178.202 177.300 0.148 0.000 1.172 19 P CA 2.314 65.468 63.100 0.090 0.000 0.760 19 P CB 0.532 32.295 31.700 0.105 0.000 0.773 20 G N 2.545 111.348 108.800 0.004 0.000 2.195 20 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 20 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 20 G C 0.154 174.994 174.900 -0.099 0.000 0.990 20 G CA -0.068 45.059 45.100 0.045 0.000 0.639 20 G HN 0.654 nan 8.290 nan 0.000 0.514 21 D N 1.779 121.852 120.400 -0.546 0.000 2.357 21 D HA 0.415 5.055 4.640 -0.000 0.000 0.265 21 D C 1.784 177.925 176.300 -0.265 0.000 1.334 21 D CA 1.048 54.626 54.000 -0.705 0.000 0.984 21 D CB 0.491 40.578 40.800 -1.188 0.000 1.077 21 D HN 0.408 nan 8.370 nan 0.000 0.514 22 T N 0.104 114.589 114.554 -0.116 0.000 2.904 22 T HA 0.113 4.463 4.350 -0.000 0.000 0.243 22 T C 1.529 176.202 174.700 -0.045 0.000 1.024 22 T CA 0.513 62.576 62.100 -0.061 0.000 1.158 22 T CB -0.211 68.643 68.868 -0.022 0.000 0.867 22 T HN 0.254 nan 8.240 nan 0.000 0.429 23 G N 2.395 111.183 108.800 -0.019 0.000 3.959 23 G HA2 0.413 4.373 3.960 -0.000 0.000 0.298 23 G HA3 0.413 4.373 3.960 -0.000 0.000 0.298 23 G C 0.280 175.187 174.900 0.012 0.000 1.211 23 G CA -0.027 45.069 45.100 -0.007 0.000 1.001 23 G HN 0.779 nan 8.290 nan 0.000 0.561 24 S N -0.869 114.837 115.700 0.010 0.000 2.576 24 S HA 0.212 4.682 4.470 -0.000 0.000 0.276 24 S C 1.606 176.239 174.600 0.055 0.000 1.339 24 S CA 0.469 58.700 58.200 0.052 0.000 1.039 24 S CB 1.369 64.598 63.200 0.048 0.000 0.902 24 S HN 0.073 nan 8.310 nan 0.000 0.516 25 T N 2.924 117.535 114.554 0.094 0.000 2.565 25 T HA -0.218 4.132 4.350 -0.000 0.000 0.265 25 T C 1.506 176.252 174.700 0.076 0.000 1.082 25 T CA 2.415 64.576 62.100 0.102 0.000 1.173 25 T CB -0.948 68.035 68.868 0.192 0.000 0.864 25 T HN 0.838 nan 8.240 nan 0.000 0.425 26 E N 0.425 120.685 120.200 0.099 0.000 2.095 26 E HA -0.175 4.175 4.350 -0.000 0.000 0.212 26 E C 2.286 178.915 176.600 0.048 0.000 1.044 26 E CA 1.490 57.957 56.400 0.112 0.000 0.857 26 E CB -1.076 28.724 29.700 0.166 0.000 0.764 26 E HN 0.339 nan 8.360 nan 0.000 0.462 27 V N 0.649 120.586 119.914 0.038 0.000 2.219 27 V HA -0.387 3.733 4.120 -0.000 0.000 0.248 27 V C 2.314 178.339 176.094 -0.115 0.000 1.053 27 V CA 2.461 64.734 62.300 -0.044 0.000 1.009 27 V CB -0.878 30.932 31.823 -0.022 0.000 0.636 27 V HN 0.320 nan 8.190 nan 0.000 0.445 28 Q N -0.394 119.370 119.800 -0.061 0.000 2.082 28 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 28 Q C 2.277 178.219 176.000 -0.097 0.000 1.002 28 Q CA 2.413 58.176 55.803 -0.065 0.000 0.868 28 Q CB -0.626 28.093 28.738 -0.031 0.000 0.931 28 Q HN 0.548 nan 8.270 nan 0.000 0.414 29 V N 0.727 120.592 119.914 -0.082 0.000 2.568 29 V HA -0.313 3.807 4.120 -0.000 0.000 0.253 29 V C 2.094 178.066 176.094 -0.202 0.000 1.072 29 V CA 1.671 63.913 62.300 -0.097 0.000 1.084 29 V CB -0.977 30.819 31.823 -0.046 0.000 0.676 29 V HN 0.443 nan 8.190 nan 0.000 0.469 30 A N -0.255 122.353 122.820 -0.354 0.000 1.840 30 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 30 A C 2.057 179.428 177.584 -0.355 0.000 1.198 30 A CA 1.488 53.152 52.037 -0.622 0.000 0.608 30 A CB -0.585 17.685 19.000 -1.216 0.000 0.839 30 A HN 0.370 nan 8.150 nan 0.000 0.443 31 L N -0.010 121.058 121.223 -0.258 0.000 1.978 31 L HA -0.246 4.094 4.340 -0.000 0.000 0.218 31 L C 2.584 179.381 176.870 -0.122 0.000 1.075 31 L CA 1.835 56.579 54.840 -0.159 0.000 0.767 31 L CB -1.094 40.898 42.059 -0.112 0.000 0.890 31 L HN 0.394 nan 8.230 nan 0.000 0.434 32 L N -1.261 119.898 121.223 -0.106 0.000 2.081 32 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 32 L C 2.239 179.063 176.870 -0.077 0.000 1.080 32 L CA 1.794 56.588 54.840 -0.077 0.000 0.754 32 L CB -0.894 41.128 42.059 -0.062 0.000 0.893 32 L HN 0.367 nan 8.230 nan 0.000 0.433 33 T N -0.142 114.350 114.554 -0.103 0.000 3.035 33 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 33 T C 1.740 176.394 174.700 -0.077 0.000 1.109 33 T CA 0.620 62.668 62.100 -0.088 0.000 1.119 33 T CB 0.077 68.880 68.868 -0.108 0.000 0.900 33 T HN 0.271 nan 8.240 nan 0.000 0.503 34 L N 0.662 121.831 121.223 -0.090 0.000 2.062 34 L HA 0.073 4.413 4.340 -0.000 0.000 0.202 34 L C 2.634 179.477 176.870 -0.045 0.000 1.079 34 L CA 1.071 55.872 54.840 -0.066 0.000 0.755 34 L CB -0.216 41.797 42.059 -0.076 0.000 0.913 34 L HN 0.055 nan 8.230 nan 0.000 0.445 35 R N 0.136 120.607 120.500 -0.049 0.000 2.119 35 R HA -0.227 4.113 4.340 -0.000 0.000 0.246 35 R C 2.188 178.474 176.300 -0.025 0.000 1.146 35 R CA 2.024 58.102 56.100 -0.036 0.000 0.962 35 R CB -0.561 29.716 30.300 -0.039 0.000 0.863 35 R HN 0.445 nan 8.270 nan 0.000 0.442 36 I N 0.938 121.490 120.570 -0.030 0.000 2.090 36 I HA -0.330 3.840 4.170 -0.000 0.000 0.236 36 I C 1.961 178.072 176.117 -0.009 0.000 1.064 36 I CA 1.601 62.888 61.300 -0.022 0.000 1.324 36 I CB -0.565 37.417 38.000 -0.029 0.000 1.044 36 I HN 0.310 nan 8.210 nan 0.000 0.399 37 N N 0.144 118.837 118.700 -0.012 0.000 2.073 37 N HA -0.262 4.478 4.740 -0.000 0.000 0.199 37 N C 1.956 177.474 175.510 0.014 0.000 1.023 37 N CA 1.397 54.447 53.050 -0.000 0.000 0.880 37 N CB -0.053 38.430 38.487 -0.006 0.000 1.052 37 N HN 0.224 nan 8.380 nan 0.000 0.449 38 R N 1.237 121.742 120.500 0.009 0.000 2.127 38 R HA -0.135 4.205 4.340 -0.000 0.000 0.228 38 R C 2.371 178.706 176.300 0.058 0.000 1.125 38 R CA 0.950 57.062 56.100 0.021 0.000 0.904 38 R CB -1.511 28.787 30.300 -0.002 0.000 0.831 38 R HN 0.351 nan 8.270 nan 0.000 0.431 39 L N 0.857 122.112 121.223 0.054 0.000 2.034 39 L HA -0.311 4.029 4.340 -0.000 0.000 0.217 39 L C 2.589 179.529 176.870 0.116 0.000 1.077 39 L CA 2.176 57.083 54.840 0.112 0.000 0.769 39 L CB -0.457 41.640 42.059 0.065 0.000 0.890 39 L HN 0.273 nan 8.230 nan 0.000 0.435 40 S N -0.514 115.220 115.700 0.057 0.000 2.359 40 S HA -0.338 4.132 4.470 -0.000 0.000 0.222 40 S C 1.884 176.518 174.600 0.056 0.000 1.038 40 S CA 1.985 60.209 58.200 0.040 0.000 1.051 40 S CB -0.350 62.862 63.200 0.021 0.000 0.944 40 S HN 0.605 nan 8.310 nan 0.000 0.433 41 E N -0.604 119.635 120.200 0.066 0.000 2.171 41 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 41 E C 1.913 178.583 176.600 0.116 0.000 0.997 41 E CA 1.634 58.077 56.400 0.073 0.000 0.810 41 E CB -0.294 29.444 29.700 0.063 0.000 0.738 41 E HN 0.795 nan 8.360 nan 0.000 0.467 42 H N 0.300 119.392 119.070 0.038 0.000 2.321 42 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 42 H C 1.813 177.201 175.328 0.101 0.000 1.087 42 H CA 1.866 57.944 56.048 0.051 0.000 1.319 42 H CB -0.375 29.385 29.762 -0.003 0.000 1.379 42 H HN 0.195 nan 8.280 nan 0.000 0.501 43 L N 0.264 121.364 121.223 -0.206 0.000 2.265 43 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 43 L C 2.662 179.492 176.870 -0.067 0.000 1.117 43 L CA 1.487 56.200 54.840 -0.212 0.000 0.782 43 L CB -0.489 41.543 42.059 -0.045 0.000 0.914 43 L HN 0.349 nan 8.230 nan 0.000 0.441 44 K N 0.308 120.703 120.400 -0.008 0.000 2.057 44 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 44 K C 1.933 178.533 176.600 0.001 0.000 1.049 44 K CA 1.435 57.728 56.287 0.010 0.000 0.931 44 K CB 0.095 32.612 32.500 0.028 0.000 0.714 44 K HN 0.090 nan 8.250 nan 0.000 0.440 45 V N 0.772 120.706 119.914 0.034 0.000 2.232 45 V HA -0.179 3.941 4.120 -0.000 0.000 0.239 45 V C 0.553 176.577 176.094 -0.117 0.000 1.040 45 V CA 1.480 63.775 62.300 -0.009 0.000 0.996 45 V CB -0.702 31.191 31.823 0.117 0.000 0.638 45 V HN 0.352 nan 8.190 nan 0.000 0.453 46 H N 0.962 119.965 119.070 -0.112 0.000 3.216 46 H HA 0.186 4.742 4.556 -0.000 0.000 0.263 46 H C 1.030 176.254 175.328 -0.174 0.000 1.601 46 H CA -0.005 55.960 56.048 -0.140 0.000 1.509 46 H CB -0.333 29.340 29.762 -0.148 0.000 1.759 46 H HN 0.350 nan 8.280 nan 0.000 0.533 47 K N 1.382 121.747 120.400 -0.059 0.000 2.228 47 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 47 K C 0.990 177.531 176.600 -0.098 0.000 1.051 47 K CA 0.757 57.013 56.287 -0.052 0.000 0.960 47 K CB 0.317 32.796 32.500 -0.035 0.000 0.743 47 K HN 0.319 nan 8.250 nan 0.000 0.458 48 K N 1.171 121.481 120.400 -0.150 0.000 2.469 48 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 48 K C -0.140 176.162 176.600 -0.496 0.000 1.028 48 K CA 0.079 56.168 56.287 -0.329 0.000 1.170 48 K CB 0.299 32.692 32.500 -0.178 0.000 0.874 48 K HN 0.004 nan 8.250 nan 0.000 0.507 49 D N 1.112 121.338 120.400 -0.290 0.000 2.564 49 D HA 0.012 4.652 4.640 -0.000 0.000 0.226 49 D C 0.735 177.001 176.300 -0.056 0.000 1.149 49 D CA -0.112 53.802 54.000 -0.144 0.000 0.994 49 D CB 0.209 40.992 40.800 -0.027 0.000 1.029 49 D HN 0.205 nan 8.370 nan 0.000 0.517 50 H N 1.054 120.208 119.070 0.140 0.000 2.428 50 H HA -0.056 4.500 4.556 -0.000 0.000 0.296 50 H C 1.006 176.430 175.328 0.159 0.000 1.062 50 H CA 0.834 56.953 56.048 0.119 0.000 1.350 50 H CB -0.039 29.753 29.762 0.050 0.000 1.403 50 H HN 0.504 nan 8.280 nan 0.000 0.533 51 H N -0.033 119.128 119.070 0.152 0.000 2.561 51 H HA 0.017 4.573 4.556 0.000 0.000 0.278 51 H C 1.948 177.338 175.328 0.103 0.000 1.014 51 H CA 0.774 56.889 56.048 0.112 0.000 1.211 51 H CB 0.351 30.157 29.762 0.073 0.000 1.365 51 H HN 0.149 nan 8.280 nan 0.000 0.594 52 S N -1.334 114.499 115.700 0.222 0.000 2.444 52 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 52 S C 2.001 176.694 174.600 0.156 0.000 1.054 52 S CA 0.204 58.505 58.200 0.169 0.000 0.947 52 S CB -0.117 63.193 63.200 0.183 0.000 0.850 52 S HN 0.624 nan 8.310 nan 0.000 0.527 53 H N 2.597 121.715 119.070 0.080 0.000 2.362 53 H HA -0.156 4.400 4.556 -0.000 0.000 0.294 53 H C 2.309 177.661 175.328 0.039 0.000 1.113 53 H CA 2.034 58.119 56.048 0.061 0.000 1.253 53 H CB -0.236 29.580 29.762 0.090 0.000 1.363 53 H HN 0.212 nan 8.280 nan 0.000 0.494 54 R N 0.449 121.066 120.500 0.195 0.000 2.073 54 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 54 R C 2.668 178.965 176.300 -0.006 0.000 1.134 54 R CA 1.428 57.579 56.100 0.085 0.000 0.952 54 R CB -0.837 29.498 30.300 0.058 0.000 0.850 54 R HN 0.443 nan 8.270 nan 0.000 0.433 55 G N 2.106 110.916 108.800 0.016 0.000 2.529 55 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 55 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 55 G C 1.550 176.430 174.900 -0.034 0.000 1.177 55 G CA 1.015 46.115 45.100 0.001 0.000 0.773 55 G HN 0.411 nan 8.290 nan 0.000 0.573 56 L N -0.385 120.803 121.223 -0.058 0.000 1.990 56 L HA -0.095 4.245 4.340 -0.000 0.000 0.213 56 L C 2.682 179.473 176.870 -0.132 0.000 1.072 56 L CA 1.616 56.397 54.840 -0.098 0.000 0.755 56 L CB -0.340 41.637 42.059 -0.136 0.000 0.889 56 L HN 0.217 nan 8.230 nan 0.000 0.432 57 L N -0.192 120.906 121.223 -0.208 0.000 2.137 57 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 57 L C 2.400 179.223 176.870 -0.078 0.000 1.085 57 L CA 2.064 56.805 54.840 -0.164 0.000 0.760 57 L CB -0.459 41.512 42.059 -0.147 0.000 0.893 57 L HN 0.371 nan 8.230 nan 0.000 0.434 58 M N -2.339 117.226 119.600 -0.057 0.000 2.156 58 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 58 M C 2.238 178.518 176.300 -0.034 0.000 1.067 58 M CA 1.620 56.899 55.300 -0.035 0.000 1.131 58 M CB -0.380 32.205 32.600 -0.025 0.000 1.368 58 M HN 0.257 nan 8.290 nan 0.000 0.416 59 M N 0.134 119.710 119.600 -0.039 0.000 2.108 59 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 59 M C 2.121 178.401 176.300 -0.033 0.000 1.066 59 M CA 1.369 56.648 55.300 -0.035 0.000 1.107 59 M CB -0.844 31.733 32.600 -0.038 0.000 1.356 59 M HN 0.141 nan 8.290 nan 0.000 0.406 60 V N -0.047 119.843 119.914 -0.041 0.000 2.594 60 V HA -0.136 3.984 4.120 -0.000 0.000 0.253 60 V C 2.475 178.558 176.094 -0.018 0.000 1.069 60 V CA 1.874 64.155 62.300 -0.031 0.000 1.082 60 V CB -2.064 29.734 31.823 -0.041 0.000 0.680 60 V HN 0.607 nan 8.190 nan 0.000 0.469 61 G N -0.560 108.228 108.800 -0.020 0.000 2.454 61 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.214 61 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.214 61 G C 1.473 176.370 174.900 -0.005 0.000 1.217 61 G CA 0.775 45.869 45.100 -0.010 0.000 0.799 61 G HN 0.447 nan 8.290 nan 0.000 0.538 62 Q N 0.161 119.954 119.800 -0.012 0.000 2.308 62 Q HA -0.069 4.271 4.340 -0.000 0.000 0.209 62 Q C 2.334 178.332 176.000 -0.003 0.000 0.985 62 Q CA 1.534 57.331 55.803 -0.011 0.000 0.881 62 Q CB -0.225 28.502 28.738 -0.019 0.000 0.917 62 Q HN 0.589 nan 8.270 nan 0.000 0.443 63 R N -0.461 120.037 120.500 -0.003 0.000 2.048 63 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 63 R C 2.219 178.538 176.300 0.031 0.000 1.163 63 R CA 1.009 57.113 56.100 0.007 0.000 0.956 63 R CB -0.233 30.063 30.300 -0.006 0.000 0.849 63 R HN 0.310 nan 8.270 nan 0.000 0.435 64 R N 0.269 120.786 120.500 0.029 0.000 2.316 64 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 64 R C 1.876 178.210 176.300 0.056 0.000 1.137 64 R CA 1.618 57.746 56.100 0.048 0.000 1.012 64 R CB -0.293 30.028 30.300 0.035 0.000 0.859 64 R HN 0.114 nan 8.270 nan 0.000 0.474 65 R N 1.156 121.682 120.500 0.044 0.000 2.052 65 R HA 0.096 4.436 4.340 -0.000 0.000 0.224 65 R C 2.369 178.716 176.300 0.079 0.000 1.165 65 R CA 1.150 57.278 56.100 0.046 0.000 0.939 65 R CB -0.442 29.870 30.300 0.020 0.000 0.834 65 R HN 0.215 nan 8.270 nan 0.000 0.435 66 L N 0.745 122.009 121.223 0.069 0.000 2.043 66 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 66 L C 2.395 179.374 176.870 0.183 0.000 1.075 66 L CA 1.125 56.032 54.840 0.111 0.000 0.752 66 L CB -0.594 41.507 42.059 0.069 0.000 0.891 66 L HN 0.345 nan 8.230 nan 0.000 0.432 67 L N -0.242 121.073 121.223 0.153 0.000 2.079 67 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 67 L C 2.780 179.783 176.870 0.221 0.000 1.081 67 L CA 1.671 56.642 54.840 0.217 0.000 0.752 67 L CB -0.748 41.430 42.059 0.198 0.000 0.896 67 L HN 0.375 nan 8.230 nan 0.000 0.433 68 R N -0.442 120.147 120.500 0.149 0.000 2.082 68 R HA -0.275 4.065 4.340 -0.000 0.000 0.234 68 R C 2.497 178.857 176.300 0.099 0.000 1.136 68 R CA 2.054 58.207 56.100 0.088 0.000 0.935 68 R CB -0.707 29.638 30.300 0.076 0.000 0.842 68 R HN 0.255 nan 8.270 nan 0.000 0.430 69 Y N 0.710 121.022 120.300 0.021 0.000 2.315 69 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 69 Y C 1.853 177.770 175.900 0.029 0.000 1.154 69 Y CA 1.301 59.411 58.100 0.018 0.000 1.229 69 Y CB -0.160 38.315 38.460 0.024 0.000 0.980 69 Y HN 0.151 nan 8.280 nan 0.000 0.540 70 L N 0.575 121.836 121.223 0.063 0.000 1.994 70 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 70 L C 2.190 179.006 176.870 -0.091 0.000 1.071 70 L CA 2.179 57.023 54.840 0.008 0.000 0.745 70 L CB -1.165 41.044 42.059 0.249 0.000 0.892 70 L HN 0.437 nan 8.230 nan 0.000 0.431 71 Q N -0.750 118.957 119.800 -0.155 0.000 1.975 71 Q HA -0.290 4.050 4.340 -0.000 0.000 0.205 71 Q C 2.151 178.023 176.000 -0.213 0.000 0.990 71 Q CA 1.884 57.498 55.803 -0.314 0.000 0.845 71 Q CB -0.338 28.100 28.738 -0.500 0.000 0.913 71 Q HN 0.342 nan 8.270 nan 0.000 0.420 72 R N 0.087 120.477 120.500 -0.183 0.000 2.267 72 R HA -0.232 4.108 4.340 -0.000 0.000 0.259 72 R C 1.313 177.501 176.300 -0.186 0.000 1.192 72 R CA 1.477 57.488 56.100 -0.148 0.000 1.013 72 R CB 0.216 30.463 30.300 -0.088 0.000 0.877 72 R HN 0.248 nan 8.270 nan 0.000 0.474 73 E N -0.445 119.589 120.200 -0.277 0.000 2.343 73 E HA 0.020 4.370 4.350 -0.000 0.000 0.223 73 E C -0.243 176.268 176.600 -0.150 0.000 0.977 73 E CA 0.149 56.392 56.400 -0.261 0.000 1.027 73 E CB -0.399 29.022 29.700 -0.465 0.000 1.769 73 E HN 0.102 nan 8.360 nan 0.000 0.531 74 D N 2.758 123.082 120.400 -0.125 0.000 2.499 74 D HA 0.105 4.745 4.640 -0.000 0.000 0.225 74 D C -1.857 174.441 176.300 -0.004 0.000 1.124 74 D CA -1.997 51.977 54.000 -0.045 0.000 0.938 74 D CB 0.852 41.643 40.800 -0.014 0.000 1.014 74 D HN -0.083 nan 8.370 nan 0.000 0.517 75 P HA -0.096 nan 4.420 nan 0.000 0.242 75 P C 0.618 177.971 177.300 0.089 0.000 1.198 75 P CA 0.561 63.657 63.100 -0.006 0.000 0.756 75 P CB 0.758 32.423 31.700 -0.058 0.000 0.911 76 E N 0.478 120.727 120.200 0.082 0.000 2.182 76 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 76 E C 2.199 178.857 176.600 0.096 0.000 0.933 76 E CA 0.421 56.870 56.400 0.082 0.000 0.940 76 E CB -0.429 29.297 29.700 0.043 0.000 0.945 76 E HN -0.097 nan 8.360 nan 0.000 0.477 77 R N -0.329 120.219 120.500 0.079 0.000 2.154 77 R HA -0.231 4.109 4.340 -0.000 0.000 0.248 77 R C 2.282 178.636 176.300 0.090 0.000 1.155 77 R CA 1.704 57.847 56.100 0.072 0.000 0.979 77 R CB -0.621 29.722 30.300 0.071 0.000 0.869 77 R HN 0.293 nan 8.270 nan 0.000 0.452 78 Y N 1.497 121.803 120.300 0.010 0.000 2.036 78 Y HA -0.237 4.313 4.550 -0.000 0.000 0.273 78 Y C 2.188 178.101 175.900 0.022 0.000 1.135 78 Y CA 1.514 59.623 58.100 0.016 0.000 1.106 78 Y CB -0.299 38.161 38.460 -0.001 0.000 0.976 78 Y HN -0.169 nan 8.280 nan 0.000 0.483 79 R N 0.378 120.926 120.500 0.081 0.000 2.261 79 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 79 R C 2.174 178.421 176.300 -0.090 0.000 1.141 79 R CA 0.731 56.813 56.100 -0.031 0.000 1.001 79 R CB -0.490 29.887 30.300 0.128 0.000 0.866 79 R HN 0.547 nan 8.270 nan 0.000 0.468 80 A N 1.045 123.829 122.820 -0.061 0.000 1.843 80 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 80 A C 2.042 179.588 177.584 -0.063 0.000 1.239 80 A CA 0.420 52.430 52.037 -0.046 0.000 0.606 80 A CB -0.631 18.359 19.000 -0.016 0.000 0.903 80 A HN 0.176 nan 8.150 nan 0.000 0.455 81 L N -0.207 120.986 121.223 -0.050 0.000 2.085 81 L HA -0.316 4.024 4.340 -0.000 0.000 0.218 81 L C 2.530 179.380 176.870 -0.033 0.000 1.080 81 L CA 1.888 56.733 54.840 0.009 0.000 0.776 81 L CB -0.523 41.529 42.059 -0.011 0.000 0.891 81 L HN 0.477 nan 8.230 nan 0.000 0.437 82 I N -1.134 119.331 120.570 -0.174 0.000 2.162 82 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 82 I C 2.606 178.681 176.117 -0.070 0.000 1.076 82 I CA 1.053 62.263 61.300 -0.149 0.000 1.353 82 I CB -0.609 37.240 38.000 -0.250 0.000 1.063 82 I HN 0.326 nan 8.210 nan 0.000 0.408 83 E N 2.021 122.178 120.200 -0.073 0.000 2.208 83 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 83 E C 1.932 178.520 176.600 -0.020 0.000 1.014 83 E CA 1.814 58.191 56.400 -0.039 0.000 0.819 83 E CB 0.028 29.706 29.700 -0.037 0.000 0.735 83 E HN 0.497 nan 8.360 nan 0.000 0.469 84 K N -0.394 120.001 120.400 -0.008 0.000 2.099 84 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 84 K C 2.518 179.166 176.600 0.080 0.000 1.047 84 K CA 0.588 56.886 56.287 0.019 0.000 0.963 84 K CB -0.014 32.480 32.500 -0.010 0.000 0.759 84 K HN 0.139 nan 8.250 nan 0.000 0.451 85 L N -0.041 121.243 121.223 0.101 0.000 2.023 85 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 85 L C 0.899 177.787 176.870 0.030 0.000 1.073 85 L CA 1.200 56.090 54.840 0.083 0.000 0.745 85 L CB -0.362 41.723 42.059 0.043 0.000 0.900 85 L HN 0.532 nan 8.230 nan 0.000 0.435 86 G N 0.755 109.557 108.800 0.003 0.000 2.683 86 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.234 86 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.234 86 G C -0.402 174.493 174.900 -0.008 0.000 1.135 86 G CA -0.363 44.735 45.100 -0.003 0.000 0.975 86 G HN 0.167 nan 8.290 nan 0.000 0.511 87 I N -0.167 120.391 120.570 -0.021 0.000 3.205 87 I HA 0.656 4.826 4.170 -0.000 0.000 0.310 87 I C 1.560 177.676 176.117 -0.002 0.000 1.089 87 I CA -1.333 59.959 61.300 -0.014 0.000 1.023 87 I CB 1.221 39.206 38.000 -0.025 0.000 1.269 87 I HN 0.344 nan 8.210 nan 0.000 0.512 88 R N 1.050 121.559 120.500 0.016 0.000 4.025 88 R HA -0.189 4.151 4.340 -0.000 0.000 0.279 88 R C 0.298 176.613 176.300 0.024 0.000 0.251 88 R CA 1.148 57.267 56.100 0.032 0.000 0.968 88 R CB -2.105 28.227 30.300 0.052 0.000 0.994 88 R HN 1.371 nan 8.270 nan 0.000 0.562 89 G N 0.000 108.815 108.800 0.025 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 45.112 45.100 0.020 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925