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 3epy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALQADFDRA AEDVRKLKAR PDDGELKELY GLYKQAIVGD INIACPGMLD DATA SEQUENCE LKGKAKWEAW NLKKGLSTED ATSAYISKAK ELIEKYGI 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 1.063 123.889 122.820 0.010 0.000 1.877 2 A HA 0.336 4.656 4.320 0.000 0.000 0.216 2 A C 2.443 180.045 177.584 0.030 0.000 1.186 2 A CA 3.577 55.625 52.037 0.018 0.000 0.620 2 A CB -1.351 17.657 19.000 0.014 0.000 0.822 2 A HN 2.039 nan 8.150 nan 0.000 0.443 3 L N -1.267 119.971 121.223 0.025 0.000 2.046 3 L HA -0.010 4.330 4.340 0.000 0.000 0.208 3 L C 2.971 179.881 176.870 0.067 0.000 1.077 3 L CA 3.097 57.962 54.840 0.041 0.000 0.747 3 L CB -2.353 39.714 42.059 0.014 0.000 0.896 3 L HN 0.744 nan 8.230 nan 0.000 0.432 4 Q N -0.735 119.084 119.800 0.032 0.000 2.061 4 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 4 Q C 2.626 178.696 176.000 0.116 0.000 0.984 4 Q CA 3.160 58.989 55.803 0.044 0.000 0.846 4 Q CB -1.332 27.405 28.738 -0.001 0.000 0.902 4 Q HN 1.359 nan 8.270 nan 0.000 0.421 5 A N 1.340 124.207 122.820 0.078 0.000 1.902 5 A HA 0.023 4.343 4.320 0.000 0.000 0.217 5 A C 2.226 179.862 177.584 0.087 0.000 1.181 5 A CA 2.267 54.348 52.037 0.074 0.000 0.623 5 A CB -1.326 17.701 19.000 0.045 0.000 0.818 5 A HN 0.831 nan 8.150 nan 0.000 0.443 6 D N -1.467 118.987 120.400 0.089 0.000 2.178 6 D HA -0.134 4.506 4.640 0.000 0.000 0.201 6 D C 1.846 178.211 176.300 0.109 0.000 0.980 6 D CA 1.380 55.428 54.000 0.080 0.000 0.842 6 D CB -0.544 40.298 40.800 0.071 0.000 0.948 6 D HN 0.525 nan 8.370 nan 0.000 0.472 7 F N 1.442 121.399 119.950 0.012 0.000 2.113 7 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 7 F C 1.832 177.655 175.800 0.037 0.000 1.103 7 F CA 1.833 59.846 58.000 0.021 0.000 1.248 7 F CB 0.105 39.106 39.000 0.002 0.000 0.999 7 F HN 0.014 nan 8.300 nan 0.000 0.475 8 D N 0.413 120.940 120.400 0.211 0.000 2.149 8 D HA -0.171 4.469 4.640 0.000 0.000 0.198 8 D C 2.592 178.892 176.300 0.000 0.000 0.990 8 D CA 1.945 56.012 54.000 0.111 0.000 0.839 8 D CB -0.534 40.343 40.800 0.129 0.000 0.948 8 D HN 0.376 nan 8.370 nan 0.000 0.460 9 R N 0.882 121.384 120.500 0.003 0.000 2.073 9 R HA 0.254 4.594 4.340 0.000 0.000 0.229 9 R C 2.280 178.548 176.300 -0.054 0.000 1.120 9 R CA 1.590 57.681 56.100 -0.015 0.000 0.967 9 R CB -1.325 28.976 30.300 0.003 0.000 0.862 9 R HN 0.276 nan 8.270 nan 0.000 0.436 10 A N 0.932 123.699 122.820 -0.087 0.000 1.902 10 A HA 0.231 4.551 4.320 0.000 0.000 0.217 10 A C 2.800 180.283 177.584 -0.168 0.000 1.181 10 A CA 1.894 53.861 52.037 -0.117 0.000 0.623 10 A CB -0.820 18.104 19.000 -0.126 0.000 0.818 10 A HN 0.915 nan 8.150 nan 0.000 0.443 11 A N 0.516 123.177 122.820 -0.265 0.000 1.933 11 A HA -0.157 4.163 4.320 0.000 0.000 0.218 11 A C 2.009 179.515 177.584 -0.130 0.000 1.175 11 A CA 1.788 53.677 52.037 -0.246 0.000 0.628 11 A CB -0.529 18.299 19.000 -0.286 0.000 0.814 11 A HN 0.810 nan 8.150 nan 0.000 0.444 12 E N -0.739 119.410 120.200 -0.086 0.000 2.122 12 E HA -0.154 4.196 4.350 0.000 0.000 0.190 12 E C 0.931 177.501 176.600 -0.050 0.000 0.977 12 E CA 1.013 57.383 56.400 -0.052 0.000 0.820 12 E CB -0.316 29.369 29.700 -0.024 0.000 0.770 12 E HN 0.396 nan 8.360 nan 0.000 0.462 13 D N 0.913 121.282 120.400 -0.053 0.000 2.178 13 D HA -0.108 4.532 4.640 0.000 0.000 0.202 13 D C 1.969 178.242 176.300 -0.045 0.000 0.974 13 D CA 0.700 54.675 54.000 -0.041 0.000 0.841 13 D CB 0.106 40.885 40.800 -0.035 0.000 0.953 13 D HN 0.117 nan 8.370 nan 0.000 0.478 14 V N 1.228 121.104 119.914 -0.062 0.000 3.078 14 V HA -0.134 3.986 4.120 0.000 0.000 0.265 14 V C 1.980 178.041 176.094 -0.054 0.000 1.122 14 V CA 1.075 63.339 62.300 -0.059 0.000 1.141 14 V CB -0.297 31.482 31.823 -0.074 0.000 0.735 14 V HN 0.070 nan 8.190 nan 0.000 0.498 15 R N 0.314 120.781 120.500 -0.055 0.000 2.235 15 R HA -0.011 4.329 4.340 0.000 0.000 0.213 15 R C 1.699 177.979 176.300 -0.033 0.000 1.059 15 R CA 0.703 56.775 56.100 -0.046 0.000 0.997 15 R CB -0.272 30.001 30.300 -0.044 0.000 0.884 15 R HN 0.515 nan 8.270 nan 0.000 0.462 16 K N 0.490 120.872 120.400 -0.029 0.000 2.417 16 K HA 0.201 4.521 4.320 0.000 0.000 0.196 16 K C 0.371 176.960 176.600 -0.019 0.000 1.023 16 K CA -0.149 56.125 56.287 -0.022 0.000 1.122 16 K CB 0.261 32.750 32.500 -0.019 0.000 0.850 16 K HN 0.015 nan 8.250 nan 0.000 0.521 17 L N 1.777 122.988 121.223 -0.021 0.000 2.514 17 L HA -0.046 4.294 4.340 0.000 0.000 0.280 17 L C 1.314 178.176 176.870 -0.014 0.000 1.223 17 L CA 0.105 54.934 54.840 -0.018 0.000 0.864 17 L CB 0.400 42.448 42.059 -0.019 0.000 1.118 17 L HN 0.054 nan 8.230 nan 0.000 0.494 18 K N 2.068 122.461 120.400 -0.011 0.000 2.426 18 K HA 0.247 4.567 4.320 0.000 0.000 0.193 18 K C 0.132 176.727 176.600 -0.009 0.000 1.028 18 K CA 0.249 56.530 56.287 -0.009 0.000 1.047 18 K CB 0.412 32.907 32.500 -0.007 0.000 0.821 18 K HN 0.643 nan 8.250 nan 0.000 0.513 19 A N 0.988 123.803 122.820 -0.009 0.000 2.539 19 A HA 0.492 4.812 4.320 0.000 0.000 0.296 19 A C -0.929 176.649 177.584 -0.010 0.000 1.073 19 A CA -0.793 51.239 52.037 -0.008 0.000 0.700 19 A CB 1.446 20.442 19.000 -0.006 0.000 1.296 19 A HN 0.114 nan 8.150 nan 0.000 0.405 20 R N 1.672 122.166 120.500 -0.009 0.000 2.316 20 R HA 0.392 4.732 4.340 0.000 0.000 0.314 20 R C -2.264 174.031 176.300 -0.008 0.000 1.069 20 R CA -1.106 54.988 56.100 -0.011 0.000 0.959 20 R CB 0.042 30.336 30.300 -0.011 0.000 0.987 20 R HN 0.486 nan 8.270 nan 0.000 0.446 21 P HA -0.022 nan 4.420 nan 0.000 0.269 21 P C -0.993 176.306 177.300 -0.002 0.000 1.215 21 P CA -0.245 62.853 63.100 -0.004 0.000 0.780 21 P CB 0.479 32.178 31.700 -0.003 0.000 0.898 22 D N 0.350 120.751 120.400 0.001 0.000 2.363 22 D HA -0.044 4.596 4.640 0.000 0.000 0.240 22 D C 0.481 176.783 176.300 0.004 0.000 1.236 22 D CA -0.026 53.975 54.000 0.002 0.000 0.927 22 D CB 0.156 40.959 40.800 0.005 0.000 1.150 22 D HN 0.196 nan 8.370 nan 0.000 0.458 23 D N 0.504 120.906 120.400 0.003 0.000 2.104 23 D HA -0.096 4.544 4.640 0.000 0.000 0.194 23 D C 2.141 178.447 176.300 0.010 0.000 0.994 23 D CA 1.965 55.966 54.000 0.002 0.000 0.830 23 D CB -0.775 40.026 40.800 0.002 0.000 0.959 23 D HN 0.699 nan 8.370 nan 0.000 0.452 24 G N 0.472 109.281 108.800 0.015 0.000 2.432 24 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 24 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 24 G C 1.538 176.456 174.900 0.029 0.000 1.135 24 G CA 0.522 45.636 45.100 0.023 0.000 0.767 24 G HN 0.299 nan 8.290 nan 0.000 0.550 25 E N -0.170 120.044 120.200 0.023 0.000 2.107 25 E HA 0.044 4.394 4.350 0.000 0.000 0.191 25 E C 2.510 179.129 176.600 0.032 0.000 0.982 25 E CA 0.296 56.711 56.400 0.025 0.000 0.809 25 E CB -0.112 29.598 29.700 0.015 0.000 0.756 25 E HN 0.371 nan 8.360 nan 0.000 0.459 26 L N 0.827 122.065 121.223 0.025 0.000 2.093 26 L HA -0.159 4.181 4.340 0.000 0.000 0.208 26 L C 2.292 179.203 176.870 0.069 0.000 1.085 26 L CA 1.085 55.943 54.840 0.031 0.000 0.755 26 L CB -0.268 41.793 42.059 0.003 0.000 0.904 26 L HN 0.048 nan 8.230 nan 0.000 0.435 27 K N 0.104 120.539 120.400 0.058 0.000 2.026 27 K HA -0.249 4.071 4.320 0.000 0.000 0.208 27 K C 2.037 178.721 176.600 0.141 0.000 1.048 27 K CA 1.704 58.048 56.287 0.094 0.000 0.929 27 K CB -0.096 32.439 32.500 0.059 0.000 0.713 27 K HN 0.127 nan 8.250 nan 0.000 0.439 28 E N 1.161 121.419 120.200 0.096 0.000 2.077 28 E HA -0.198 4.152 4.350 0.000 0.000 0.193 28 E C 1.871 178.534 176.600 0.104 0.000 0.989 28 E CA 0.841 57.295 56.400 0.090 0.000 0.800 28 E CB -0.126 29.611 29.700 0.062 0.000 0.746 28 E HN 0.092 nan 8.360 nan 0.000 0.452 29 L N -0.149 121.134 121.223 0.099 0.000 2.046 29 L HA -0.150 4.190 4.340 0.000 0.000 0.208 29 L C 2.203 179.157 176.870 0.141 0.000 1.077 29 L CA 2.002 56.898 54.840 0.093 0.000 0.747 29 L CB -0.863 41.228 42.059 0.054 0.000 0.896 29 L HN 0.359 nan 8.230 nan 0.000 0.432 30 Y N -0.297 120.031 120.300 0.047 0.000 2.200 30 Y HA -0.040 4.510 4.550 -0.000 0.000 0.290 30 Y C 2.262 178.244 175.900 0.137 0.000 1.137 30 Y CA 1.714 59.858 58.100 0.074 0.000 1.163 30 Y CB -0.785 37.694 38.460 0.033 0.000 0.988 30 Y HN 0.167 nan 8.280 nan 0.000 0.518 31 G N 0.700 109.599 108.800 0.165 0.000 2.440 31 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 31 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 31 G C 1.657 176.563 174.900 0.010 0.000 1.154 31 G CA 1.333 46.477 45.100 0.072 0.000 0.767 31 G HN 0.461 nan 8.290 nan 0.000 0.552 32 L N -1.202 120.061 121.223 0.067 0.000 2.093 32 L HA -0.017 4.323 4.340 0.000 0.000 0.208 32 L C 2.563 179.508 176.870 0.124 0.000 1.085 32 L CA 1.070 55.962 54.840 0.087 0.000 0.755 32 L CB -0.465 41.664 42.059 0.118 0.000 0.904 32 L HN 0.303 nan 8.230 nan 0.000 0.435 33 Y N 1.155 121.461 120.300 0.009 0.000 2.145 33 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 33 Y C 2.605 178.487 175.900 -0.030 0.000 1.145 33 Y CA 1.609 59.755 58.100 0.076 0.000 1.148 33 Y CB 0.044 38.497 38.460 -0.012 0.000 0.981 33 Y HN -0.052 nan 8.280 nan 0.000 0.507 34 K N 0.033 120.363 120.400 -0.117 0.000 2.026 34 K HA -0.221 4.099 4.320 0.000 0.000 0.208 34 K C 2.086 178.588 176.600 -0.163 0.000 1.048 34 K CA 1.647 57.808 56.287 -0.210 0.000 0.929 34 K CB -0.728 31.589 32.500 -0.304 0.000 0.713 34 K HN 0.360 nan 8.250 nan 0.000 0.439 35 Q N 0.805 120.539 119.800 -0.110 0.000 2.170 35 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 35 Q C 1.787 177.713 176.000 -0.123 0.000 0.976 35 Q CA 1.717 57.469 55.803 -0.086 0.000 0.858 35 Q CB -0.239 28.474 28.738 -0.043 0.000 0.907 35 Q HN 0.304 nan 8.270 nan 0.000 0.433 36 A N -0.357 122.369 122.820 -0.156 0.000 1.897 36 A HA -0.045 4.275 4.320 0.000 0.000 0.215 36 A C 2.010 179.378 177.584 -0.359 0.000 1.181 36 A CA 1.338 53.215 52.037 -0.267 0.000 0.620 36 A CB -0.373 18.428 19.000 -0.333 0.000 0.821 36 A HN 0.439 nan 8.150 nan 0.000 0.443 37 I N -1.225 119.122 120.570 -0.371 0.000 2.731 37 I HA -0.058 4.112 4.170 0.000 0.000 0.260 37 I C 1.889 177.874 176.117 -0.220 0.000 1.138 37 I CA 0.645 61.732 61.300 -0.354 0.000 1.461 37 I CB 0.203 37.944 38.000 -0.432 0.000 1.128 37 I HN 0.125 nan 8.210 nan 0.000 0.438 38 V N -0.041 119.765 119.914 -0.180 0.000 3.085 38 V HA 0.377 4.497 4.120 0.000 0.000 0.245 38 V C 1.089 177.128 176.094 -0.091 0.000 1.114 38 V CA 0.778 63.010 62.300 -0.113 0.000 1.108 38 V CB -0.288 31.484 31.823 -0.085 0.000 0.798 38 V HN 0.626 nan 8.190 nan 0.000 0.471 39 G N 0.597 109.339 108.800 -0.097 0.000 2.587 39 G HA2 -0.180 3.781 3.960 0.000 0.000 0.212 39 G HA3 -0.180 3.781 3.960 0.000 0.000 0.212 39 G C -0.924 173.947 174.900 -0.048 0.000 1.327 39 G CA -0.257 44.801 45.100 -0.071 0.000 0.898 39 G HN 0.290 nan 8.290 nan 0.000 0.551 40 D N 0.453 120.833 120.400 -0.034 0.000 2.506 40 D HA 0.288 4.928 4.640 0.000 0.000 0.234 40 D C 1.419 177.711 176.300 -0.013 0.000 1.143 40 D CA 0.254 54.242 54.000 -0.019 0.000 0.871 40 D CB 0.281 41.072 40.800 -0.015 0.000 1.190 40 D HN 0.554 nan 8.370 nan 0.000 0.459 41 I N 2.467 123.037 120.570 -0.001 0.000 2.845 41 I HA -0.193 3.977 4.170 0.000 0.000 0.296 41 I C 1.490 177.608 176.117 0.003 0.000 1.216 41 I CA 0.258 61.562 61.300 0.007 0.000 1.438 41 I CB 0.245 38.257 38.000 0.019 0.000 1.342 41 I HN 0.394 nan 8.210 nan 0.000 0.577 42 N N 7.597 126.298 118.700 0.002 0.000 2.230 42 N HA 0.198 4.938 4.740 0.000 0.000 0.202 42 N C -0.313 175.197 175.510 0.001 0.000 1.119 42 N CA 0.042 53.091 53.050 -0.001 0.000 0.851 42 N CB 0.752 39.236 38.487 -0.004 0.000 0.990 42 N HN 0.579 nan 8.380 nan 0.000 0.497 43 I N -0.416 120.156 120.570 0.004 0.000 2.802 43 I HA 0.564 4.734 4.170 0.000 0.000 0.298 43 I C -1.256 174.863 176.117 0.004 0.000 1.176 43 I CA -1.336 59.966 61.300 0.003 0.000 1.025 43 I CB 2.210 40.212 38.000 0.002 0.000 1.243 43 I HN 0.021 nan 8.210 nan 0.000 0.424 44 A N 5.967 128.788 122.820 0.002 0.000 2.376 44 A HA 0.349 4.669 4.320 0.000 0.000 0.298 44 A C -0.316 177.267 177.584 -0.002 0.000 1.271 44 A CA -0.236 51.802 52.037 0.001 0.000 0.926 44 A CB -0.623 18.377 19.000 0.001 0.000 1.141 44 A HN 0.716 nan 8.150 nan 0.000 0.539 45 C N 5.345 124.644 119.300 -0.002 0.000 2.627 45 C HA 0.281 4.741 4.460 0.000 0.000 0.404 45 C C -1.825 173.157 174.990 -0.015 0.000 1.340 45 C CA -0.644 58.369 59.018 -0.008 0.000 1.758 45 C CB -0.492 27.243 27.740 -0.009 0.000 2.501 45 C HN 0.662 nan 8.230 nan 0.000 0.588 46 P HA 0.210 nan 4.420 nan 0.000 0.264 46 P C 0.996 178.278 177.300 -0.029 0.000 1.183 46 P CA 1.949 65.037 63.100 -0.020 0.000 0.763 46 P CB 0.327 32.014 31.700 -0.021 0.000 0.807 47 G N 2.680 111.466 108.800 -0.023 0.000 2.550 47 G HA2 -0.377 3.583 3.960 0.000 0.000 0.233 47 G HA3 -0.377 3.583 3.960 0.000 0.000 0.233 47 G C 1.180 176.065 174.900 -0.025 0.000 1.170 47 G CA 0.399 45.481 45.100 -0.029 0.000 0.693 47 G HN 0.391 nan 8.290 nan 0.000 0.512 48 M N 0.667 120.251 119.600 -0.027 0.000 2.260 48 M HA 0.099 4.579 4.480 0.000 0.000 0.261 48 M C 2.486 178.784 176.300 -0.003 0.000 1.066 48 M CA 1.367 56.656 55.300 -0.019 0.000 1.082 48 M CB -1.098 31.493 32.600 -0.014 0.000 1.388 48 M HN 0.535 nan 8.290 nan 0.000 0.419 49 L N -1.374 119.849 121.223 -0.001 0.000 2.529 49 L HA 0.054 4.394 4.340 0.000 0.000 0.223 49 L C 0.590 177.466 176.870 0.010 0.000 1.113 49 L CA -0.123 54.721 54.840 0.006 0.000 0.861 49 L CB -0.454 41.608 42.059 0.005 0.000 1.012 49 L HN 0.083 nan 8.230 nan 0.000 0.461 50 D N 1.379 121.784 120.400 0.008 0.000 2.545 50 D HA 0.069 4.709 4.640 0.000 0.000 0.227 50 D C 1.261 177.576 176.300 0.026 0.000 1.150 50 D CA 0.181 54.190 54.000 0.016 0.000 1.046 50 D CB 0.203 41.010 40.800 0.012 0.000 1.098 50 D HN 0.163 nan 8.370 nan 0.000 0.502 51 L N 1.529 122.769 121.223 0.029 0.000 2.093 51 L HA -0.136 4.204 4.340 0.000 0.000 0.208 51 L C 2.528 179.429 176.870 0.052 0.000 1.085 51 L CA 0.587 55.450 54.840 0.038 0.000 0.755 51 L CB -0.486 41.593 42.059 0.033 0.000 0.904 51 L HN 0.176 nan 8.230 nan 0.000 0.435 52 K N 0.694 121.122 120.400 0.048 0.000 2.026 52 K HA -0.094 4.226 4.320 0.000 0.000 0.208 52 K C 2.035 178.684 176.600 0.081 0.000 1.048 52 K CA 1.304 57.625 56.287 0.057 0.000 0.929 52 K CB -1.053 31.474 32.500 0.045 0.000 0.713 52 K HN 0.533 nan 8.250 nan 0.000 0.439 53 G N 0.724 109.571 108.800 0.078 0.000 2.418 53 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 53 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 53 G C 1.691 176.678 174.900 0.145 0.000 1.158 53 G CA 1.051 46.215 45.100 0.106 0.000 0.771 53 G HN 0.542 nan 8.290 nan 0.000 0.545 54 K N 0.598 121.062 120.400 0.107 0.000 2.057 54 K HA 0.031 4.351 4.320 0.000 0.000 0.207 54 K C 2.955 179.677 176.600 0.204 0.000 1.049 54 K CA 1.004 57.367 56.287 0.125 0.000 0.931 54 K CB -0.241 32.296 32.500 0.061 0.000 0.714 54 K HN 0.265 nan 8.250 nan 0.000 0.440 55 A N 2.037 124.949 122.820 0.152 0.000 1.902 55 A HA -0.194 4.126 4.320 0.000 0.000 0.217 55 A C 1.953 179.643 177.584 0.177 0.000 1.181 55 A CA 1.515 53.641 52.037 0.147 0.000 0.623 55 A CB -0.272 18.788 19.000 0.099 0.000 0.818 55 A HN 0.204 nan 8.150 nan 0.000 0.443 56 K N -1.881 118.633 120.400 0.191 0.000 2.025 56 K HA -0.195 4.125 4.320 0.000 0.000 0.207 56 K C 1.840 178.622 176.600 0.304 0.000 1.049 56 K CA 1.560 57.974 56.287 0.212 0.000 0.933 56 K CB -0.299 32.319 32.500 0.197 0.000 0.714 56 K HN 0.700 nan 8.250 nan 0.000 0.438 57 W N 2.766 124.156 121.300 0.150 0.000 2.335 57 W HA -0.214 4.446 4.660 0.000 0.000 0.311 57 W C 1.862 178.442 176.519 0.101 0.000 1.213 57 W CA 1.486 58.905 57.345 0.123 0.000 1.274 57 W CB 0.107 29.597 29.460 0.051 0.000 1.148 57 W HN 0.023 nan 8.180 nan 0.000 0.498 58 E N 0.232 120.693 120.200 0.436 0.000 2.051 58 E HA -0.235 4.115 4.350 0.000 0.000 0.192 58 E C 2.272 178.893 176.600 0.035 0.000 0.991 58 E CA 1.613 58.160 56.400 0.244 0.000 0.799 58 E CB -1.163 28.708 29.700 0.285 0.000 0.748 58 E HN 0.405 nan 8.360 nan 0.000 0.449 59 A N 1.180 124.058 122.820 0.097 0.000 1.877 59 A HA -0.187 4.133 4.320 0.000 0.000 0.216 59 A C 1.974 179.616 177.584 0.096 0.000 1.186 59 A CA 1.510 53.597 52.037 0.084 0.000 0.620 59 A CB -0.924 18.134 19.000 0.097 0.000 0.822 59 A HN 0.414 nan 8.150 nan 0.000 0.443 60 W N 1.181 122.395 121.300 -0.144 0.000 2.443 60 W HA -0.072 4.588 4.660 0.000 0.000 0.296 60 W C 1.767 178.108 176.519 -0.298 0.000 1.202 60 W CA 1.191 58.427 57.345 -0.182 0.000 1.312 60 W CB -0.881 28.480 29.460 -0.165 0.000 1.120 60 W HN 0.454 nan 8.180 nan 0.000 0.536 61 N N 0.338 118.769 118.700 -0.448 0.000 2.205 61 N HA -0.184 4.556 4.740 0.000 0.000 0.186 61 N C 1.945 177.256 175.510 -0.331 0.000 1.015 61 N CA 1.751 54.383 53.050 -0.697 0.000 0.862 61 N CB -0.631 37.004 38.487 -1.420 0.000 0.986 61 N HN 0.182 nan 8.380 nan 0.000 0.429 62 L N -0.304 120.810 121.223 -0.182 0.000 2.261 62 L HA -0.121 4.219 4.340 0.000 0.000 0.216 62 L C 1.414 178.262 176.870 -0.036 0.000 1.114 62 L CA 0.970 55.765 54.840 -0.075 0.000 0.777 62 L CB -0.134 41.913 42.059 -0.020 0.000 0.910 62 L HN 0.117 nan 8.230 nan 0.000 0.440 63 K N 0.082 120.480 120.400 -0.004 0.000 2.387 63 K HA 0.073 4.393 4.320 0.000 0.000 0.198 63 K C 0.342 176.953 176.600 0.019 0.000 1.022 63 K CA -0.084 56.227 56.287 0.040 0.000 1.128 63 K CB -0.009 32.558 32.500 0.111 0.000 0.853 63 K HN 0.169 nan 8.250 nan 0.000 0.523 64 K N 0.743 121.109 120.400 -0.056 0.000 2.504 64 K HA -0.040 4.280 4.320 0.000 0.000 0.278 64 K C 0.809 177.387 176.600 -0.037 0.000 1.025 64 K CA 1.342 57.578 56.287 -0.085 0.000 1.093 64 K CB -0.008 32.405 32.500 -0.145 0.000 0.873 64 K HN 0.388 nan 8.250 nan 0.000 0.483 65 G N 3.305 112.092 108.800 -0.021 0.000 2.241 65 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 65 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 65 G C 0.170 175.074 174.900 0.006 0.000 0.998 65 G CA 0.023 45.118 45.100 -0.009 0.000 0.621 65 G HN 0.559 nan 8.290 nan 0.000 0.519 66 L N 2.620 123.854 121.223 0.017 0.000 2.499 66 L HA 0.349 4.689 4.340 0.000 0.000 0.273 66 L C 1.668 178.555 176.870 0.028 0.000 1.195 66 L CA 0.442 55.296 54.840 0.025 0.000 0.882 66 L CB 0.764 42.845 42.059 0.036 0.000 1.133 66 L HN 0.585 nan 8.230 nan 0.000 0.483 67 S N 1.482 117.194 115.700 0.021 0.000 2.589 67 S HA 0.045 4.515 4.470 0.000 0.000 0.265 67 S C 1.213 175.826 174.600 0.021 0.000 1.342 67 S CA -0.335 57.877 58.200 0.019 0.000 1.005 67 S CB 1.192 64.400 63.200 0.013 0.000 0.909 67 S HN 0.679 nan 8.310 nan 0.000 0.555 68 T N 1.813 116.377 114.554 0.018 0.000 2.635 68 T HA -0.136 4.214 4.350 0.000 0.000 0.267 68 T C 2.363 177.069 174.700 0.010 0.000 1.040 68 T CA 2.248 64.355 62.100 0.011 0.000 1.156 68 T CB -1.327 67.544 68.868 0.005 0.000 0.863 68 T HN 0.920 nan 8.240 nan 0.000 0.430 69 E N 2.149 122.355 120.200 0.011 0.000 2.051 69 E HA -0.224 4.126 4.350 0.000 0.000 0.192 69 E C 1.913 178.524 176.600 0.018 0.000 0.991 69 E CA 1.707 58.114 56.400 0.012 0.000 0.799 69 E CB -0.978 28.728 29.700 0.010 0.000 0.748 69 E HN 0.588 nan 8.360 nan 0.000 0.449 70 D N -0.068 120.344 120.400 0.019 0.000 2.144 70 D HA 0.041 4.681 4.640 0.000 0.000 0.200 70 D C 2.201 178.521 176.300 0.033 0.000 0.978 70 D CA 1.567 55.581 54.000 0.023 0.000 0.833 70 D CB -0.421 40.391 40.800 0.020 0.000 0.961 70 D HN 0.486 nan 8.370 nan 0.000 0.470 71 A N 0.362 123.203 122.820 0.035 0.000 1.930 71 A HA -0.130 4.190 4.320 0.000 0.000 0.217 71 A C 2.344 179.966 177.584 0.062 0.000 1.175 71 A CA 1.827 53.891 52.037 0.046 0.000 0.627 71 A CB -0.807 18.215 19.000 0.036 0.000 0.815 71 A HN 0.188 nan 8.150 nan 0.000 0.443 72 T N -0.509 114.068 114.554 0.039 0.000 2.708 72 T HA -0.144 4.206 4.350 0.000 0.000 0.266 72 T C 2.306 177.059 174.700 0.089 0.000 1.037 72 T CA 1.763 63.891 62.100 0.048 0.000 1.146 72 T CB -0.382 68.494 68.868 0.014 0.000 0.865 72 T HN 0.562 nan 8.240 nan 0.000 0.435 73 S N 1.141 116.876 115.700 0.058 0.000 2.359 73 S HA -0.133 4.337 4.470 0.000 0.000 0.224 73 S C 2.377 177.011 174.600 0.057 0.000 1.035 73 S CA 1.532 59.762 58.200 0.050 0.000 1.018 73 S CB -0.582 62.636 63.200 0.031 0.000 0.876 73 S HN 0.511 nan 8.310 nan 0.000 0.448 74 A N -0.171 122.686 122.820 0.061 0.000 1.930 74 A HA -0.017 4.303 4.320 0.000 0.000 0.217 74 A C 2.020 179.638 177.584 0.057 0.000 1.175 74 A CA 1.584 53.650 52.037 0.048 0.000 0.627 74 A CB -1.175 17.852 19.000 0.046 0.000 0.815 74 A HN 0.769 nan 8.150 nan 0.000 0.443 75 Y N 0.828 121.120 120.300 -0.012 0.000 2.128 75 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 75 Y C 2.022 177.915 175.900 -0.011 0.000 1.154 75 Y CA 1.979 60.069 58.100 -0.017 0.000 1.149 75 Y CB -0.275 38.169 38.460 -0.028 0.000 0.976 75 Y HN 0.288 nan 8.280 nan 0.000 0.505 76 I N -0.858 119.775 120.570 0.105 0.000 2.163 76 I HA -0.371 3.799 4.170 0.000 0.000 0.243 76 I C 2.435 178.516 176.117 -0.061 0.000 1.085 76 I CA 1.682 62.997 61.300 0.024 0.000 1.347 76 I CB -0.701 37.342 38.000 0.072 0.000 1.044 76 I HN 0.154 nan 8.210 nan 0.000 0.408 77 S N 0.455 116.131 115.700 -0.040 0.000 2.368 77 S HA -0.204 4.266 4.470 0.000 0.000 0.225 77 S C 1.964 176.514 174.600 -0.082 0.000 1.030 77 S CA 1.404 59.577 58.200 -0.046 0.000 0.999 77 S CB -0.206 62.979 63.200 -0.024 0.000 0.844 77 S HN 0.252 nan 8.310 nan 0.000 0.459 78 K N 2.289 122.614 120.400 -0.124 0.000 2.026 78 K HA 0.099 4.419 4.320 0.000 0.000 0.208 78 K C 2.044 178.528 176.600 -0.194 0.000 1.048 78 K CA 1.493 57.690 56.287 -0.150 0.000 0.929 78 K CB -0.905 31.492 32.500 -0.171 0.000 0.713 78 K HN 0.219 nan 8.250 nan 0.000 0.439 79 A N 0.977 123.599 122.820 -0.330 0.000 1.883 79 A HA -0.209 4.111 4.320 0.000 0.000 0.217 79 A C 2.036 179.546 177.584 -0.123 0.000 1.186 79 A CA 1.997 53.863 52.037 -0.285 0.000 0.624 79 A CB -0.507 18.259 19.000 -0.390 0.000 0.822 79 A HN 0.370 nan 8.150 nan 0.000 0.444 80 K N -0.725 119.617 120.400 -0.097 0.000 2.097 80 K HA -0.192 4.128 4.320 0.000 0.000 0.206 80 K C 2.146 178.720 176.600 -0.042 0.000 1.049 80 K CA 1.487 57.744 56.287 -0.050 0.000 0.933 80 K CB -0.141 32.336 32.500 -0.038 0.000 0.717 80 K HN 0.729 nan 8.250 nan 0.000 0.442 81 E N 1.128 121.297 120.200 -0.052 0.000 2.077 81 E HA -0.190 4.160 4.350 0.000 0.000 0.193 81 E C 1.969 178.550 176.600 -0.032 0.000 0.989 81 E CA 0.928 57.301 56.400 -0.045 0.000 0.800 81 E CB 0.033 29.706 29.700 -0.046 0.000 0.746 81 E HN 0.234 nan 8.360 nan 0.000 0.452 82 L N 0.476 121.699 121.223 0.000 0.000 2.093 82 L HA -0.131 4.209 4.340 0.000 0.000 0.208 82 L C 2.566 179.517 176.870 0.134 0.000 1.085 82 L CA 0.673 55.579 54.840 0.109 0.000 0.755 82 L CB -0.333 41.796 42.059 0.117 0.000 0.904 82 L HN 0.218 nan 8.230 nan 0.000 0.435 83 I N -0.451 120.151 120.570 0.052 0.000 2.226 83 I HA -0.227 3.943 4.170 0.000 0.000 0.245 83 I C 2.665 178.796 176.117 0.022 0.000 1.100 83 I CA 1.028 62.355 61.300 0.045 0.000 1.374 83 I CB -0.205 37.803 38.000 0.014 0.000 1.057 83 I HN 0.258 nan 8.210 nan 0.000 0.413 84 E N 0.826 121.019 120.200 -0.011 0.000 2.072 84 E HA -0.239 4.111 4.350 0.000 0.000 0.191 84 E C 2.071 178.628 176.600 -0.072 0.000 0.985 84 E CA 1.082 57.461 56.400 -0.035 0.000 0.801 84 E CB -0.144 29.531 29.700 -0.042 0.000 0.750 84 E HN 0.415 nan 8.360 nan 0.000 0.452 85 K N -0.296 120.025 120.400 -0.131 0.000 2.002 85 K HA -0.162 4.158 4.320 0.000 0.000 0.209 85 K C 1.901 178.300 176.600 -0.335 0.000 1.048 85 K CA 1.425 57.526 56.287 -0.310 0.000 0.930 85 K CB -0.087 32.093 32.500 -0.535 0.000 0.714 85 K HN 0.072 nan 8.250 nan 0.000 0.438 86 Y N -0.600 119.689 120.300 -0.017 0.000 2.503 86 Y HA 0.260 4.810 4.550 0.000 0.000 0.277 86 Y C 0.962 176.855 175.900 -0.012 0.000 1.102 86 Y CA 0.542 58.634 58.100 -0.014 0.000 1.261 86 Y CB 0.691 39.142 38.460 -0.015 0.000 1.096 86 Y HN 0.358 nan 8.280 nan 0.000 0.546 87 G N 1.112 109.984 108.800 0.119 0.000 2.690 87 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 87 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 87 G C -0.724 174.214 174.900 0.064 0.000 1.277 87 G CA -0.425 44.715 45.100 0.066 0.000 0.799 87 G HN 0.456 nan 8.290 nan 0.000 0.613 88 I N 0.000 120.592 120.570 0.037 0.000 2.984 88 I HA 0.000 4.170 4.170 0.000 0.000 0.288 88 I CA 0.000 61.316 61.300 0.027 0.000 1.566 88 I CB 0.000 38.013 38.000 0.022 0.000 1.214 88 I HN 0.000 nan 8.210 nan 0.000 0.494