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 2f56_1_A DATA FIRST_RESID 1 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.048 176.094 -0.076 0.000 1.182 1 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 1 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 2 I N 5.767 126.284 120.570 -0.088 0.000 2.330 2 I HA 0.461 4.763 4.170 0.220 0.000 0.286 2 I C 0.194 176.297 176.117 -0.025 0.000 1.025 2 I CA -0.092 61.180 61.300 -0.048 0.000 1.197 2 I CB 1.190 39.156 38.000 -0.056 0.000 1.358 2 I HN 0.807 nan 8.210 nan 0.000 0.467 3 N N 3.463 122.148 118.700 -0.026 0.000 2.286 3 N HA 0.021 4.893 4.740 0.220 0.000 0.245 3 N C -0.224 175.251 175.510 -0.058 0.000 1.363 3 N CA -0.399 52.642 53.050 -0.015 0.000 0.822 3 N CB 0.249 38.678 38.487 -0.097 0.000 1.345 3 N HN 0.461 nan 8.380 nan 0.000 0.494 4 T N -2.994 111.536 114.554 -0.040 0.000 2.934 4 T HA 0.461 4.943 4.350 0.220 0.000 0.283 4 T C 0.991 175.667 174.700 -0.039 0.000 1.005 4 T CA -0.574 61.488 62.100 -0.063 0.000 1.041 4 T CB 0.717 69.595 68.868 0.016 0.000 1.042 4 T HN -0.137 nan 8.240 nan 0.000 0.505 5 F N 0.825 120.806 119.950 0.053 0.000 2.091 5 F HA -0.092 4.555 4.527 0.200 0.000 0.299 5 F C 2.380 178.210 175.800 0.049 0.000 1.103 5 F CA 1.730 59.761 58.000 0.053 0.000 1.228 5 F CB -0.494 38.531 39.000 0.042 0.000 0.984 5 F HN 0.619 nan 8.300 nan 0.000 0.477 6 D N -0.516 120.026 120.400 0.236 0.000 2.103 6 D HA -0.084 4.688 4.640 0.220 0.000 0.199 6 D C 2.521 178.887 176.300 0.110 0.000 0.978 6 D CA 1.426 55.512 54.000 0.144 0.000 0.829 6 D CB -0.909 39.955 40.800 0.106 0.000 0.981 6 D HN 0.338 nan 8.370 nan 0.000 0.464 7 G N 1.105 109.964 108.800 0.099 0.000 2.459 7 G HA2 -0.235 3.858 3.960 0.220 0.000 0.217 7 G HA3 -0.235 3.858 3.960 0.220 0.000 0.217 7 G C 1.884 176.857 174.900 0.121 0.000 1.183 7 G CA 0.950 46.109 45.100 0.098 0.000 0.776 7 G HN 0.221 nan 8.290 nan 0.000 0.552 8 V N 1.488 121.457 119.914 0.092 0.000 2.358 8 V HA -0.067 4.185 4.120 0.220 0.000 0.246 8 V C 3.326 179.470 176.094 0.084 0.000 1.047 8 V CA 1.918 64.259 62.300 0.068 0.000 1.035 8 V CB -0.846 30.989 31.823 0.020 0.000 0.658 8 V HN 0.489 nan 8.190 nan 0.000 0.452 9 A N -0.136 122.749 122.820 0.108 0.000 1.908 9 A HA -0.263 4.190 4.320 0.220 0.000 0.218 9 A C 2.008 179.627 177.584 0.058 0.000 1.181 9 A CA 2.097 54.196 52.037 0.103 0.000 0.627 9 A CB -0.580 18.498 19.000 0.130 0.000 0.818 9 A HN 0.536 nan 8.150 nan 0.000 0.445 10 D N -1.972 118.462 120.400 0.057 0.000 2.149 10 D HA -0.111 4.661 4.640 0.220 0.000 0.201 10 D C 1.656 177.935 176.300 -0.036 0.000 0.972 10 D CA 1.176 55.173 54.000 -0.005 0.000 0.835 10 D CB -0.364 40.441 40.800 0.008 0.000 0.966 10 D HN 0.572 nan 8.370 nan 0.000 0.476 11 Y N 1.391 121.660 120.300 -0.053 0.000 2.181 11 Y HA -0.151 4.516 4.550 0.195 0.000 0.288 11 Y C 2.272 178.092 175.900 -0.133 0.000 1.146 11 Y CA 1.216 59.316 58.100 0.000 0.000 1.164 11 Y CB -0.350 38.151 38.460 0.069 0.000 0.982 11 Y HN -0.098 nan 8.280 nan 0.000 0.515 12 L N -0.300 120.950 121.223 0.045 0.000 2.017 12 L HA -0.295 4.177 4.340 0.220 0.000 0.208 12 L C 2.517 179.041 176.870 -0.577 0.000 1.073 12 L CA 1.754 56.488 54.840 -0.177 0.000 0.745 12 L CB -0.585 41.418 42.059 -0.094 0.000 0.894 12 L HN 0.280 nan 8.230 nan 0.000 0.432 13 Q N -1.118 118.446 119.800 -0.393 0.000 2.167 13 Q HA -0.144 4.328 4.340 0.220 0.000 0.202 13 Q C 2.109 177.715 176.000 -0.658 0.000 0.970 13 Q CA 1.803 57.337 55.803 -0.448 0.000 0.855 13 Q CB -0.056 28.587 28.738 -0.159 0.000 0.911 13 Q HN 0.527 nan 8.270 nan 0.000 0.438 14 T N -0.467 113.646 114.554 -0.736 0.000 2.814 14 T HA -0.071 4.412 4.350 0.220 0.000 0.254 14 T C 1.130 175.031 174.700 -1.331 0.000 1.037 14 T CA 1.057 62.565 62.100 -0.987 0.000 1.143 14 T CB -0.167 68.008 68.868 -1.156 0.000 0.866 14 T HN 0.328 nan 8.240 nan 0.000 0.431 15 Y N -0.402 119.367 120.300 -0.884 0.000 2.449 15 Y HA 0.282 4.970 4.550 0.229 0.000 0.254 15 Y C 0.631 176.175 175.900 -0.592 0.000 1.140 15 Y CA -0.405 57.251 58.100 -0.741 0.000 1.272 15 Y CB -0.122 37.936 38.460 -0.670 0.000 1.114 15 Y HN 0.401 nan 8.280 nan 0.000 0.525 16 H N 0.193 118.999 119.070 -0.440 0.000 2.936 16 H HA -0.184 4.479 4.556 0.178 0.000 0.276 16 H C -0.159 175.223 175.328 0.090 0.000 1.216 16 H CA 0.733 56.446 56.048 -0.557 0.000 1.132 16 H CB -1.533 28.122 29.762 -0.178 0.000 1.303 16 H HN 0.417 nan 8.280 nan 0.000 0.370 17 K N -0.365 120.146 120.400 0.184 0.000 2.579 17 K HA 0.562 5.014 4.320 0.220 0.000 0.284 17 K C -1.051 175.681 176.600 0.219 0.000 0.990 17 K CA -1.080 55.366 56.287 0.265 0.000 0.880 17 K CB 1.871 34.517 32.500 0.244 0.000 1.488 17 K HN 0.012 nan 8.250 nan 0.000 0.425 18 L N 1.803 123.076 121.223 0.084 0.000 2.436 18 L HA 0.347 4.819 4.340 0.220 0.000 0.265 18 L C -1.888 174.889 176.870 -0.155 0.000 1.168 18 L CA -1.913 52.865 54.840 -0.104 0.000 0.815 18 L CB 0.436 42.370 42.059 -0.210 0.000 1.109 18 L HN 0.589 nan 8.230 nan 0.000 0.462 19 P HA -0.016 nan 4.420 nan 0.000 0.271 19 P C -0.579 176.650 177.300 -0.118 0.000 1.238 19 P CA -0.218 62.488 63.100 -0.657 0.000 0.794 19 P CB 0.337 31.611 31.700 -0.710 0.000 0.959 20 D N -1.017 119.323 120.400 -0.100 0.000 2.349 20 D HA -0.114 4.658 4.640 0.220 0.000 0.224 20 D C 0.816 177.087 176.300 -0.048 0.000 1.029 20 D CA 0.330 54.315 54.000 -0.026 0.000 0.879 20 D CB -1.070 39.718 40.800 -0.020 0.000 0.906 20 D HN 0.291 nan 8.370 nan 0.000 0.528 21 N N 0.008 118.639 118.700 -0.116 0.000 2.501 21 N HA -0.130 4.742 4.740 0.220 0.000 0.195 21 N C -0.658 174.660 175.510 -0.320 0.000 1.213 21 N CA 0.064 52.985 53.050 -0.216 0.000 0.864 21 N CB -0.346 37.962 38.487 -0.298 0.000 0.999 21 N HN 0.238 nan 8.380 nan 0.000 0.454 22 Y N 1.235 121.485 120.300 -0.082 0.000 2.387 22 Y HA 0.533 5.225 4.550 0.237 0.000 0.336 22 Y C 0.614 176.484 175.900 -0.050 0.000 1.067 22 Y CA -1.101 56.959 58.100 -0.067 0.000 1.114 22 Y CB 1.461 39.889 38.460 -0.053 0.000 1.208 22 Y HN -0.021 nan 8.280 nan 0.000 0.458 23 I N -0.654 119.972 120.570 0.093 0.000 2.769 23 I HA 0.658 4.960 4.170 0.220 0.000 0.298 23 I C -0.201 175.939 176.117 0.038 0.000 1.128 23 I CA -1.103 60.224 61.300 0.044 0.000 1.031 23 I CB 2.236 40.223 38.000 -0.021 0.000 1.235 23 I HN 0.565 nan 8.210 nan 0.000 0.423 24 T N 0.605 115.189 114.554 0.050 0.000 2.813 24 T HA 0.297 4.779 4.350 0.220 0.000 0.297 24 T C 0.795 175.513 174.700 0.030 0.000 1.036 24 T CA -0.415 61.718 62.100 0.055 0.000 1.044 24 T CB 1.207 70.119 68.868 0.073 0.000 0.993 24 T HN 0.807 nan 8.240 nan 0.000 0.535 25 K N 0.646 121.084 120.400 0.063 0.000 2.103 25 K HA -0.097 4.355 4.320 0.220 0.000 0.207 25 K C 2.732 179.448 176.600 0.193 0.000 1.048 25 K CA 1.374 57.740 56.287 0.131 0.000 0.930 25 K CB -0.365 32.281 32.500 0.243 0.000 0.716 25 K HN 0.526 nan 8.250 nan 0.000 0.444 26 S N 1.307 117.088 115.700 0.136 0.000 2.356 26 S HA -0.157 4.445 4.470 0.220 0.000 0.223 26 S C 1.764 176.428 174.600 0.106 0.000 1.032 26 S CA 1.346 59.617 58.200 0.118 0.000 1.005 26 S CB -0.131 63.120 63.200 0.085 0.000 0.867 26 S HN 0.343 nan 8.310 nan 0.000 0.449 27 E N 1.234 121.482 120.200 0.080 0.000 2.058 27 E HA -0.141 4.341 4.350 0.220 0.000 0.194 27 E C 2.364 179.006 176.600 0.070 0.000 0.997 27 E CA 1.098 57.535 56.400 0.061 0.000 0.801 27 E CB -0.280 29.445 29.700 0.041 0.000 0.746 27 E HN 0.508 nan 8.360 nan 0.000 0.450 28 A N 1.356 124.215 122.820 0.065 0.000 1.877 28 A HA -0.275 4.177 4.320 0.220 0.000 0.216 28 A C 2.104 179.848 177.584 0.266 0.000 1.186 28 A CA 1.585 53.672 52.037 0.083 0.000 0.620 28 A CB -0.536 18.381 19.000 -0.138 0.000 0.822 28 A HN 0.172 nan 8.150 nan 0.000 0.443 29 Q N -0.701 119.301 119.800 0.337 0.000 2.061 29 Q HA -0.157 4.316 4.340 0.220 0.000 0.204 29 Q C 2.345 178.435 176.000 0.150 0.000 0.984 29 Q CA 1.618 57.581 55.803 0.266 0.000 0.846 29 Q CB -0.425 28.432 28.738 0.199 0.000 0.902 29 Q HN 0.694 nan 8.270 nan 0.000 0.421 30 A N 0.300 123.190 122.820 0.117 0.000 2.070 30 A HA -0.113 4.339 4.320 0.220 0.000 0.220 30 A C 1.708 179.335 177.584 0.073 0.000 1.159 30 A CA 0.992 53.076 52.037 0.078 0.000 0.656 30 A CB -0.291 18.747 19.000 0.064 0.000 0.800 30 A HN 0.318 nan 8.150 nan 0.000 0.453 31 L N -1.536 119.741 121.223 0.090 0.000 2.628 31 L HA 0.276 4.748 4.340 0.220 0.000 0.229 31 L C 1.445 178.370 176.870 0.091 0.000 1.137 31 L CA 0.493 55.379 54.840 0.076 0.000 0.909 31 L CB 0.132 42.228 42.059 0.062 0.000 1.137 31 L HN 0.548 nan 8.230 nan 0.000 0.470 32 G N -1.076 107.790 108.800 0.109 0.000 2.144 32 G HA2 -0.295 3.797 3.960 0.220 0.000 0.218 32 G HA3 -0.295 3.797 3.960 0.220 0.000 0.218 32 G C -0.167 174.821 174.900 0.147 0.000 0.988 32 G CA -0.385 44.773 45.100 0.096 0.000 0.659 32 G HN 0.304 nan 8.290 nan 0.000 0.522 33 W N 1.407 122.705 121.300 -0.004 0.000 2.251 33 W HA 0.501 5.296 4.660 0.224 0.000 0.327 33 W C -0.145 176.371 176.519 -0.005 0.000 1.361 33 W CA -0.359 56.980 57.345 -0.010 0.000 1.234 33 W CB 0.809 30.261 29.460 -0.012 0.000 1.212 33 W HN 0.320 nan 8.180 nan 0.000 0.557 34 V N 9.102 128.761 119.914 -0.424 0.000 2.349 34 V HA 0.329 4.582 4.120 0.220 0.000 0.284 34 V C 1.004 176.625 176.094 -0.789 0.000 1.014 34 V CA -0.140 61.835 62.300 -0.541 0.000 0.826 34 V CB 0.407 32.095 31.823 -0.226 0.000 1.009 34 V HN 0.856 nan 8.190 nan 0.000 0.431 35 A N 3.512 125.670 122.820 -1.105 0.000 1.908 35 A HA -0.113 4.339 4.320 0.220 0.000 0.218 35 A C 2.234 179.745 177.584 -0.120 0.000 1.181 35 A CA 2.348 53.939 52.037 -0.743 0.000 0.627 35 A CB -0.314 18.308 19.000 -0.631 0.000 0.818 35 A HN 0.684 nan 8.150 nan 0.000 0.445 36 S N -0.740 114.910 115.700 -0.083 0.000 2.469 36 S HA -0.059 4.543 4.470 0.220 0.000 0.238 36 S C 1.599 176.328 174.600 0.215 0.000 0.998 36 S CA 1.262 59.537 58.200 0.125 0.000 0.957 36 S CB -0.116 63.097 63.200 0.023 0.000 0.764 36 S HN 0.619 nan 8.310 nan 0.000 0.514 37 K N -0.018 120.381 120.400 -0.001 0.000 2.358 37 K HA 0.201 4.653 4.320 0.220 0.000 0.197 37 K C 1.014 177.394 176.600 -0.367 0.000 1.025 37 K CA 0.348 56.595 56.287 -0.066 0.000 1.104 37 K CB 0.490 32.950 32.500 -0.067 0.000 0.855 37 K HN 0.305 nan 8.250 nan 0.000 0.531 38 G N 3.719 112.115 108.800 -0.674 0.000 2.305 38 G HA2 -0.262 3.830 3.960 0.220 0.000 0.287 38 G HA3 -0.262 3.830 3.960 0.220 0.000 0.287 38 G C 0.107 174.857 174.900 -0.250 0.000 1.036 38 G CA 0.754 45.315 45.100 -0.900 0.000 0.887 38 G HN 0.514 nan 8.290 nan 0.000 0.505 39 N N -0.514 118.191 118.700 0.009 0.000 2.273 39 N HA 0.210 5.082 4.740 0.220 0.000 0.231 39 N C 1.626 177.254 175.510 0.195 0.000 1.134 39 N CA 0.073 53.170 53.050 0.078 0.000 0.856 39 N CB 0.192 38.710 38.487 0.051 0.000 1.068 39 N HN 0.365 nan 8.380 nan 0.000 0.510 40 L N 0.976 122.361 121.223 0.270 0.000 2.079 40 L HA 0.003 4.475 4.340 0.220 0.000 0.210 40 L C 2.194 179.107 176.870 0.071 0.000 1.081 40 L CA 1.833 56.722 54.840 0.082 0.000 0.752 40 L CB -0.811 41.097 42.059 -0.252 0.000 0.896 40 L HN 0.309 nan 8.230 nan 0.000 0.433 41 A N -1.412 121.471 122.820 0.105 0.000 2.015 41 A HA -0.150 4.302 4.320 0.220 0.000 0.219 41 A C 1.924 179.520 177.584 0.021 0.000 1.163 41 A CA 1.550 53.615 52.037 0.046 0.000 0.646 41 A CB -0.566 18.432 19.000 -0.003 0.000 0.806 41 A HN 0.517 nan 8.150 nan 0.000 0.448 42 D N -0.424 119.996 120.400 0.033 0.000 2.194 42 D HA -0.073 4.700 4.640 0.220 0.000 0.204 42 D C 2.055 178.373 176.300 0.029 0.000 0.964 42 D CA 1.800 55.814 54.000 0.024 0.000 0.846 42 D CB -0.003 40.812 40.800 0.024 0.000 0.962 42 D HN 0.476 nan 8.370 nan 0.000 0.490 43 V N -2.427 117.516 119.914 0.048 0.000 3.471 43 V HA 0.533 4.785 4.120 0.220 0.000 0.258 43 V C 0.854 176.963 176.094 0.026 0.000 1.192 43 V CA 0.544 62.872 62.300 0.048 0.000 1.116 43 V CB 0.191 32.066 31.823 0.086 0.000 0.792 43 V HN 0.056 nan 8.190 nan 0.000 0.459 44 A N 1.402 124.227 122.820 0.008 0.000 3.409 44 A HA 0.660 5.112 4.320 0.220 0.000 0.282 44 A C -2.911 174.657 177.584 -0.026 0.000 1.064 44 A CA -1.046 50.979 52.037 -0.019 0.000 0.889 44 A CB 0.061 19.033 19.000 -0.046 0.000 1.251 44 A HN 0.345 nan 8.150 nan 0.000 0.538 45 P HA 0.217 nan 4.420 nan 0.000 0.264 45 P C 1.190 178.462 177.300 -0.047 0.000 1.183 45 P CA 2.137 65.220 63.100 -0.029 0.000 0.763 45 P CB 0.759 32.443 31.700 -0.028 0.000 0.807 46 G N 1.506 110.271 108.800 -0.058 0.000 2.184 46 G HA2 -0.225 3.867 3.960 0.220 0.000 0.264 46 G HA3 -0.225 3.867 3.960 0.220 0.000 0.264 46 G C 0.169 175.003 174.900 -0.110 0.000 0.975 46 G CA 0.103 45.153 45.100 -0.084 0.000 0.642 46 G HN 0.550 nan 8.290 nan 0.000 0.536 47 K N 0.531 120.874 120.400 -0.095 0.000 2.098 47 K HA 0.714 5.167 4.320 0.220 0.000 0.258 47 K C -0.132 176.371 176.600 -0.161 0.000 0.973 47 K CA -0.311 55.883 56.287 -0.156 0.000 0.898 47 K CB 1.742 34.162 32.500 -0.134 0.000 1.057 47 K HN 0.142 nan 8.250 nan 0.000 0.447 48 S N 1.139 116.649 115.700 -0.317 0.000 2.566 48 S HA 0.476 5.078 4.470 0.220 0.000 0.298 48 S C -0.115 174.348 174.600 -0.228 0.000 1.083 48 S CA -0.851 57.159 58.200 -0.318 0.000 0.978 48 S CB 1.101 64.053 63.200 -0.413 0.000 1.073 48 S HN 0.309 nan 8.310 nan 0.000 0.491 49 I N 2.483 122.909 120.570 -0.240 0.000 2.496 49 I HA 0.549 4.851 4.170 0.220 0.000 0.285 49 I C 0.912 177.125 176.117 0.160 0.000 1.080 49 I CA 0.525 61.751 61.300 -0.123 0.000 1.404 49 I CB -0.151 37.687 38.000 -0.270 0.000 1.403 49 I HN 0.825 nan 8.210 nan 0.000 0.539 50 G N 2.708 111.626 108.800 0.196 0.000 2.556 50 G HA2 0.514 4.606 3.960 0.220 0.000 0.294 50 G HA3 0.514 4.606 3.960 0.220 0.000 0.294 50 G C -0.071 174.901 174.900 0.119 0.000 1.516 50 G CA 0.126 45.317 45.100 0.152 0.000 0.824 50 G HN 0.967 nan 8.290 nan 0.000 0.535 51 G N -0.176 108.704 108.800 0.135 0.000 2.184 51 G HA2 -0.179 3.913 3.960 0.220 0.000 0.206 51 G HA3 -0.179 3.913 3.960 0.220 0.000 0.206 51 G C -0.086 174.885 174.900 0.118 0.000 0.995 51 G CA 0.334 45.534 45.100 0.166 0.000 0.651 51 G HN 0.799 nan 8.290 nan 0.000 0.511 52 D N 0.997 121.464 120.400 0.111 0.000 2.339 52 D HA 0.364 5.136 4.640 0.220 0.000 0.245 52 D C 1.147 177.498 176.300 0.084 0.000 1.115 52 D CA -0.218 53.840 54.000 0.096 0.000 0.917 52 D CB 1.020 41.887 40.800 0.113 0.000 1.192 52 D HN 0.061 nan 8.370 nan 0.000 0.428 53 I N 1.597 122.204 120.570 0.062 0.000 2.692 53 I HA -0.034 4.268 4.170 0.220 0.000 0.284 53 I C 0.280 176.468 176.117 0.118 0.000 1.159 53 I CA 0.167 61.502 61.300 0.057 0.000 1.423 53 I CB -0.206 37.805 38.000 0.019 0.000 1.380 53 I HN 0.224 nan 8.210 nan 0.000 0.580 54 F N 5.024 124.965 119.950 -0.014 0.000 2.427 54 F HA 0.234 4.897 4.527 0.227 0.000 0.346 54 F C 1.309 177.089 175.800 -0.033 0.000 1.120 54 F CA -0.076 57.905 58.000 -0.032 0.000 1.033 54 F CB 1.697 40.686 39.000 -0.018 0.000 1.126 54 F HN 0.524 nan 8.300 nan 0.000 0.462 55 S N 3.654 118.927 115.700 -0.712 0.000 2.383 55 S HA -0.147 4.455 4.470 0.220 0.000 0.227 55 S C 0.997 175.278 174.600 -0.533 0.000 1.026 55 S CA 1.552 59.448 58.200 -0.507 0.000 0.981 55 S CB -0.472 62.465 63.200 -0.439 0.000 0.818 55 S HN 0.860 nan 8.310 nan 0.000 0.472 56 N N -0.352 117.757 118.700 -0.984 0.000 2.740 56 N HA -0.203 4.670 4.740 0.220 0.000 0.248 56 N C 0.629 175.982 175.510 -0.260 0.000 1.062 56 N CA 1.245 54.038 53.050 -0.428 0.000 0.704 56 N CB -1.730 36.634 38.487 -0.205 0.000 0.968 56 N HN 0.491 nan 8.380 nan 0.000 0.547 57 R N 0.446 120.768 120.500 -0.297 0.000 2.081 57 R HA -0.042 4.431 4.340 0.220 0.000 0.235 57 R C 1.886 178.128 176.300 -0.096 0.000 1.131 57 R CA 2.017 58.014 56.100 -0.172 0.000 0.960 57 R CB -1.059 29.141 30.300 -0.166 0.000 0.856 57 R HN 0.767 nan 8.270 nan 0.000 0.436 58 E N -0.384 119.777 120.200 -0.065 0.000 2.511 58 E HA 0.162 4.644 4.350 0.220 0.000 0.196 58 E C 0.952 177.542 176.600 -0.017 0.000 1.066 58 E CA 0.148 56.541 56.400 -0.013 0.000 0.871 58 E CB 0.046 29.771 29.700 0.043 0.000 0.863 58 E HN 0.708 nan 8.360 nan 0.000 0.520 59 G N 2.276 111.043 108.800 -0.055 0.000 2.390 59 G HA2 -0.360 3.732 3.960 0.220 0.000 0.299 59 G HA3 -0.360 3.732 3.960 0.220 0.000 0.299 59 G C 0.723 175.577 174.900 -0.076 0.000 1.002 59 G CA 0.836 45.894 45.100 -0.070 0.000 0.979 59 G HN 0.280 nan 8.290 nan 0.000 0.513 60 K N -1.167 119.187 120.400 -0.076 0.000 2.167 60 K HA 0.139 4.591 4.320 0.220 0.000 0.203 60 K C 1.419 177.851 176.600 -0.280 0.000 1.052 60 K CA 0.464 56.711 56.287 -0.068 0.000 0.956 60 K CB 0.190 32.780 32.500 0.150 0.000 0.735 60 K HN 0.473 nan 8.250 nan 0.000 0.451 61 L N 3.284 124.174 121.223 -0.556 0.000 2.371 61 L HA 0.190 4.662 4.340 0.220 0.000 0.272 61 L C -2.181 174.448 176.870 -0.403 0.000 1.124 61 L CA -2.353 51.962 54.840 -0.875 0.000 0.816 61 L CB 0.212 41.243 42.059 -1.713 0.000 1.129 61 L HN -0.091 nan 8.230 nan 0.000 0.448 62 P HA 0.048 nan 4.420 nan 0.000 0.263 62 P C -0.159 177.281 177.300 0.233 0.000 1.195 62 P CA -0.061 63.073 63.100 0.058 0.000 0.762 62 P CB 0.534 32.319 31.700 0.142 0.000 0.799 63 G N 2.361 111.243 108.800 0.137 0.000 2.412 63 G HA2 0.610 4.703 3.960 0.220 0.000 0.318 63 G HA3 0.610 4.703 3.960 0.220 0.000 0.318 63 G C -0.879 174.069 174.900 0.080 0.000 1.146 63 G CA -0.410 44.773 45.100 0.139 0.000 0.882 63 G HN 0.574 nan 8.290 nan 0.000 0.501 64 K N -0.326 120.100 120.400 0.043 0.000 2.625 64 K HA 0.324 4.776 4.320 0.220 0.000 0.284 64 K C -0.612 175.972 176.600 -0.028 0.000 0.984 64 K CA -0.681 55.606 56.287 -0.001 0.000 0.865 64 K CB 1.263 33.751 32.500 -0.021 0.000 1.468 64 K HN 0.469 nan 8.250 nan 0.000 0.407 65 S N 1.044 116.726 115.700 -0.031 0.000 2.506 65 S HA 0.286 4.888 4.470 0.220 0.000 0.291 65 S C 0.921 175.484 174.600 -0.062 0.000 1.230 65 S CA 0.653 58.830 58.200 -0.038 0.000 1.107 65 S CB 0.222 63.404 63.200 -0.030 0.000 0.942 65 S HN 0.981 nan 8.310 nan 0.000 0.502 66 G N 2.684 111.444 108.800 -0.067 0.000 2.143 66 G HA2 -0.285 3.807 3.960 0.220 0.000 0.249 66 G HA3 -0.285 3.807 3.960 0.220 0.000 0.249 66 G C 0.057 174.874 174.900 -0.138 0.000 0.981 66 G CA 0.066 45.113 45.100 -0.088 0.000 0.665 66 G HN 0.731 nan 8.290 nan 0.000 0.528 67 R N 0.742 121.151 120.500 -0.152 0.000 2.221 67 R HA 0.524 4.996 4.340 0.220 0.000 0.327 67 R C -0.552 175.583 176.300 -0.275 0.000 1.033 67 R CA -0.042 55.897 56.100 -0.268 0.000 0.887 67 R CB 0.528 30.650 30.300 -0.296 0.000 1.057 67 R HN 0.088 nan 8.270 nan 0.000 0.455 68 T N 4.394 118.736 114.554 -0.353 0.000 2.824 68 T HA 0.316 4.798 4.350 0.220 0.000 0.280 68 T C -1.162 173.267 174.700 -0.452 0.000 0.995 68 T CA -0.197 61.734 62.100 -0.282 0.000 1.009 68 T CB 0.566 69.310 68.868 -0.207 0.000 0.955 68 T HN 0.486 nan 8.240 nan 0.000 0.452 69 W N 2.523 123.737 121.300 -0.144 0.000 2.529 69 W HA 0.630 5.413 4.660 0.206 0.000 0.321 69 W C 0.542 176.950 176.519 -0.186 0.000 1.047 69 W CA -0.906 56.342 57.345 -0.161 0.000 1.216 69 W CB 1.205 30.648 29.460 -0.029 0.000 1.357 69 W HN 0.374 nan 8.180 nan 0.000 0.489 70 R N 1.425 121.810 120.500 -0.192 0.000 2.919 70 R HA 0.590 5.062 4.340 0.220 0.000 0.260 70 R C -0.655 175.498 176.300 -0.244 0.000 1.067 70 R CA -1.155 54.776 56.100 -0.282 0.000 1.003 70 R CB 2.301 32.287 30.300 -0.524 0.000 1.192 70 R HN 0.590 nan 8.270 nan 0.000 0.488 71 E N -0.001 120.199 120.200 -0.000 0.000 2.392 71 E HA 0.815 5.297 4.350 0.220 0.000 0.269 71 E C -1.665 175.062 176.600 0.211 0.000 0.924 71 E CA -1.306 55.181 56.400 0.146 0.000 0.784 71 E CB 2.230 32.049 29.700 0.200 0.000 1.292 71 E HN 0.558 nan 8.360 nan 0.000 0.447 72 A N 1.505 124.438 122.820 0.188 0.000 2.547 72 A HA 0.470 4.922 4.320 0.220 0.000 0.297 72 A C -1.647 176.001 177.584 0.108 0.000 1.056 72 A CA -0.945 51.139 52.037 0.078 0.000 0.688 72 A CB 1.467 20.329 19.000 -0.230 0.000 1.282 72 A HN 0.618 nan 8.150 nan 0.000 0.400 73 D N 1.203 121.704 120.400 0.170 0.000 2.389 73 D HA 0.472 5.244 4.640 0.220 0.000 0.247 73 D C -0.008 176.358 176.300 0.111 0.000 1.128 73 D CA 0.600 54.663 54.000 0.105 0.000 0.884 73 D CB 0.607 41.429 40.800 0.037 0.000 1.194 73 D HN 0.302 nan 8.370 nan 0.000 0.441 74 I N 2.427 122.962 120.570 -0.057 0.000 2.646 74 I HA 0.214 4.516 4.170 0.220 0.000 0.299 74 I C 0.462 176.475 176.117 -0.175 0.000 1.036 74 I CA -0.600 60.566 61.300 -0.223 0.000 1.074 74 I CB 1.616 39.160 38.000 -0.760 0.000 1.258 74 I HN 0.373 nan 8.210 nan 0.000 0.430 75 N N 2.398 121.006 118.700 -0.154 0.000 2.800 75 N HA -0.288 4.584 4.740 0.220 0.000 0.250 75 N C -0.499 175.002 175.510 -0.015 0.000 1.078 75 N CA 0.775 53.771 53.050 -0.090 0.000 0.804 75 N CB -1.642 36.791 38.487 -0.090 0.000 1.135 75 N HN 0.647 nan 8.380 nan 0.000 0.565 76 Y N 1.167 121.405 120.300 -0.104 0.000 2.304 76 Y HA 0.426 5.107 4.550 0.218 0.000 0.328 76 Y C 1.818 177.660 175.900 -0.097 0.000 1.123 76 Y CA 1.080 59.130 58.100 -0.085 0.000 1.218 76 Y CB 0.844 39.250 38.460 -0.090 0.000 1.207 76 Y HN 0.176 nan 8.280 nan 0.000 0.495 77 T N -0.715 113.289 114.554 -0.917 0.000 3.177 77 T HA 0.324 4.806 4.350 0.220 0.000 0.262 77 T C -0.000 174.151 174.700 -0.915 0.000 0.959 77 T CA 0.426 62.110 62.100 -0.692 0.000 0.996 77 T CB -0.311 68.350 68.868 -0.346 0.000 1.185 77 T HN 0.683 nan 8.240 nan 0.000 0.486 78 S N -0.593 114.502 115.700 -1.008 0.000 2.587 78 S HA 0.685 5.288 4.470 0.220 0.000 0.269 78 S C 0.197 174.668 174.600 -0.214 0.000 1.154 78 S CA -0.068 57.830 58.200 -0.504 0.000 0.824 78 S CB 1.208 64.272 63.200 -0.227 0.000 1.118 78 S HN 1.790 nan 8.310 nan 0.000 0.462 79 G N 0.539 109.353 108.800 0.024 0.000 2.568 79 G HA2 0.007 4.099 3.960 0.220 0.000 0.222 79 G HA3 0.007 4.099 3.960 0.220 0.000 0.222 79 G C -0.704 174.293 174.900 0.161 0.000 1.321 79 G CA -0.394 44.739 45.100 0.055 0.000 0.893 79 G HN 1.148 nan 8.290 nan 0.000 0.569 80 F N 1.863 121.965 119.950 0.253 0.000 2.506 80 F HA 0.479 5.138 4.527 0.219 0.000 0.351 80 F C 1.854 177.847 175.800 0.322 0.000 1.136 80 F CA 0.189 58.348 58.000 0.265 0.000 1.298 80 F CB 0.520 39.628 39.000 0.180 0.000 1.145 80 F HN 0.478 nan 8.300 nan 0.000 0.593 81 R N 1.780 122.540 120.500 0.433 0.000 2.734 81 R HA 0.064 4.536 4.340 0.220 0.000 0.266 81 R C 0.101 176.578 176.300 0.293 0.000 1.044 81 R CA -0.382 55.882 56.100 0.274 0.000 1.128 81 R CB 0.126 30.516 30.300 0.150 0.000 1.010 81 R HN 0.696 nan 8.270 nan 0.000 0.461 82 N N -0.780 118.048 118.700 0.213 0.000 2.566 82 N HA 0.045 4.917 4.740 0.220 0.000 0.299 82 N C 0.046 175.531 175.510 -0.041 0.000 1.277 82 N CA -0.641 52.487 53.050 0.130 0.000 0.965 82 N CB 0.434 38.986 38.487 0.109 0.000 1.142 82 N HN 0.465 nan 8.380 nan 0.000 0.596 83 S N -3.000 112.616 115.700 -0.140 0.000 2.572 83 S HA 0.207 4.809 4.470 0.220 0.000 0.228 83 S C -0.793 173.585 174.600 -0.371 0.000 0.963 83 S CA -0.627 57.267 58.200 -0.510 0.000 0.939 83 S CB -0.593 62.460 63.200 -0.245 0.000 0.804 83 S HN 0.456 nan 8.310 nan 0.000 0.480 84 D N 2.795 123.091 120.400 -0.175 0.000 2.232 84 D HA 0.492 5.264 4.640 0.220 0.000 0.242 84 D C 0.061 176.317 176.300 -0.073 0.000 1.093 84 D CA -0.138 53.841 54.000 -0.034 0.000 0.845 84 D CB 0.876 41.686 40.800 0.017 0.000 1.124 84 D HN 0.185 nan 8.370 nan 0.000 0.467 85 R N 1.754 122.269 120.500 0.025 0.000 2.698 85 R HA 0.530 5.003 4.340 0.220 0.000 0.275 85 R C -0.670 175.799 176.300 0.281 0.000 1.001 85 R CA -0.842 55.289 56.100 0.052 0.000 0.896 85 R CB 2.186 32.442 30.300 -0.074 0.000 1.218 85 R HN 0.424 nan 8.270 nan 0.000 0.462 86 I N 2.632 123.358 120.570 0.261 0.000 2.392 86 I HA 0.318 4.620 4.170 0.220 0.000 0.295 86 I C -0.865 175.448 176.117 0.326 0.000 0.985 86 I CA -0.867 60.645 61.300 0.353 0.000 1.221 86 I CB 0.928 39.119 38.000 0.319 0.000 1.366 86 I HN 0.233 nan 8.210 nan 0.000 0.467 87 L N 8.729 130.154 121.223 0.338 0.000 2.325 87 L HA 0.429 4.901 4.340 0.220 0.000 0.281 87 L C -1.107 176.098 176.870 0.558 0.000 1.004 87 L CA -0.686 54.314 54.840 0.266 0.000 0.823 87 L CB 1.095 43.106 42.059 -0.080 0.000 1.236 87 L HN 0.551 nan 8.230 nan 0.000 0.415 88 Y N 0.674 121.234 120.300 0.434 0.000 2.442 88 Y HA 0.703 5.390 4.550 0.228 0.000 0.344 88 Y C 0.097 176.029 175.900 0.052 0.000 0.976 88 Y CA -1.280 57.032 58.100 0.353 0.000 1.040 88 Y CB 1.257 39.890 38.460 0.287 0.000 1.228 88 Y HN 0.568 nan 8.280 nan 0.000 0.451 89 S N 0.630 116.112 115.700 -0.364 0.000 2.707 89 S HA 0.292 4.895 4.470 0.220 0.000 0.276 89 S C 0.914 175.024 174.600 -0.817 0.000 1.179 89 S CA -0.152 57.437 58.200 -1.018 0.000 0.992 89 S CB 1.131 63.390 63.200 -1.567 0.000 1.030 89 S HN 1.066 nan 8.310 nan 0.000 0.554 90 S N -0.292 114.915 115.700 -0.822 0.000 2.515 90 S HA -0.076 4.526 4.470 0.220 0.000 0.231 90 S C 0.603 174.623 174.600 -0.967 0.000 0.987 90 S CA 0.705 58.398 58.200 -0.845 0.000 0.936 90 S CB -0.732 62.157 63.200 -0.517 0.000 0.766 90 S HN 0.866 nan 8.310 nan 0.000 0.528 91 D N -0.838 119.118 120.400 -0.740 0.000 2.463 91 D HA 0.079 4.851 4.640 0.220 0.000 0.224 91 D C -0.283 175.885 176.300 -0.219 0.000 1.174 91 D CA -0.773 52.950 54.000 -0.461 0.000 0.829 91 D CB -1.346 39.312 40.800 -0.237 0.000 0.993 91 D HN 0.596 nan 8.370 nan 0.000 0.497 92 W N 0.409 121.688 121.300 -0.036 0.000 4.034 92 W HA -0.230 4.466 4.660 0.060 0.000 0.345 92 W C -0.416 176.143 176.519 0.067 0.000 1.308 92 W CA -0.536 56.839 57.345 0.051 0.000 0.740 92 W CB -2.262 27.235 29.460 0.062 0.000 2.404 92 W HN 0.055 nan 8.180 nan 0.000 1.353 93 L N 2.175 123.499 121.223 0.168 0.000 2.416 93 L HA 0.270 4.742 4.340 0.220 0.000 0.272 93 L C 0.865 177.977 176.870 0.403 0.000 1.161 93 L CA -0.280 54.715 54.840 0.258 0.000 0.845 93 L CB 0.143 42.410 42.059 0.347 0.000 1.119 93 L HN -0.092 nan 8.230 nan 0.000 0.464 94 I N 3.561 124.313 120.570 0.304 0.000 2.447 94 I HA 0.356 4.658 4.170 0.220 0.000 0.287 94 I C -0.546 175.653 176.117 0.137 0.000 1.023 94 I CA -0.522 60.978 61.300 0.333 0.000 1.083 94 I CB 1.234 39.381 38.000 0.245 0.000 1.245 94 I HN 0.398 nan 8.210 nan 0.000 0.434 95 Y N 4.686 125.137 120.300 0.250 0.000 2.509 95 Y HA 0.557 5.242 4.550 0.223 0.000 0.341 95 Y C 0.347 176.346 175.900 0.164 0.000 1.038 95 Y CA -0.723 57.464 58.100 0.144 0.000 1.089 95 Y CB 2.212 40.679 38.460 0.011 0.000 1.241 95 Y HN 0.487 nan 8.280 nan 0.000 0.468 96 K N -0.323 120.225 120.400 0.247 0.000 2.328 96 K HA 0.808 5.260 4.320 0.220 0.000 0.246 96 K C -1.263 175.432 176.600 0.157 0.000 0.955 96 K CA -0.823 55.559 56.287 0.159 0.000 0.817 96 K CB 2.330 34.668 32.500 -0.270 0.000 1.208 96 K HN 0.563 nan 8.250 nan 0.000 0.432 97 T N 0.036 114.650 114.554 0.100 0.000 2.893 97 T HA 0.312 4.794 4.350 0.220 0.000 0.293 97 T C -0.142 174.518 174.700 -0.066 0.000 1.027 97 T CA -0.448 61.587 62.100 -0.109 0.000 0.988 97 T CB 1.438 70.082 68.868 -0.374 0.000 1.043 97 T HN 0.785 nan 8.240 nan 0.000 0.461 98 T N -0.126 114.364 114.554 -0.107 0.000 3.145 98 T HA 0.268 4.750 4.350 0.220 0.000 0.281 98 T C 0.043 174.683 174.700 -0.100 0.000 1.003 98 T CA -0.132 61.939 62.100 -0.049 0.000 0.901 98 T CB -0.129 68.736 68.868 -0.004 0.000 1.112 98 T HN 0.636 nan 8.240 nan 0.000 0.535 99 D N -0.358 119.946 120.400 -0.161 0.000 2.819 99 D HA 0.150 4.922 4.640 0.220 0.000 0.326 99 D C -0.067 176.202 176.300 -0.052 0.000 1.408 99 D CA -0.766 53.179 54.000 -0.091 0.000 0.811 99 D CB -1.229 39.526 40.800 -0.076 0.000 1.148 99 D HN 0.424 nan 8.370 nan 0.000 0.457 100 H N -0.166 118.769 119.070 -0.223 0.000 2.819 100 H HA -0.250 4.440 4.556 0.223 0.000 0.315 100 H C -0.553 174.697 175.328 -0.130 0.000 1.242 100 H CA 0.859 56.753 56.048 -0.256 0.000 1.157 100 H CB -1.926 27.820 29.762 -0.027 0.000 1.451 100 H HN 0.286 nan 8.280 nan 0.000 0.430 101 Y N -3.752 116.469 120.300 -0.132 0.000 4.729 101 Y HA -0.386 4.293 4.550 0.215 0.000 0.239 101 Y C 1.624 177.329 175.900 -0.325 0.000 1.043 101 Y CA 1.167 59.120 58.100 -0.244 0.000 2.045 101 Y CB -2.107 36.480 38.460 0.212 0.000 1.599 101 Y HN 0.588 nan 8.280 nan 0.000 0.655 102 Q N 0.045 119.719 119.800 -0.210 0.000 2.134 102 Q HA 0.056 4.528 4.340 0.220 0.000 0.195 102 Q C 1.117 176.946 176.000 -0.285 0.000 0.958 102 Q CA 1.489 57.204 55.803 -0.147 0.000 0.840 102 Q CB 0.374 29.075 28.738 -0.062 0.000 0.918 102 Q HN 0.573 nan 8.270 nan 0.000 0.467 103 T N -1.785 112.517 114.554 -0.420 0.000 2.887 103 T HA 0.649 5.132 4.350 0.220 0.000 0.288 103 T C -0.827 173.564 174.700 -0.515 0.000 1.021 103 T CA -0.752 61.153 62.100 -0.326 0.000 1.000 103 T CB 1.272 70.060 68.868 -0.133 0.000 1.034 103 T HN -0.058 nan 8.240 nan 0.000 0.467 104 F N 0.994 120.943 119.950 -0.001 0.000 2.556 104 F HA 0.678 5.337 4.527 0.221 0.000 0.314 104 F C 0.492 176.357 175.800 0.108 0.000 1.106 104 F CA -0.635 57.380 58.000 0.024 0.000 0.911 104 F CB 2.739 41.705 39.000 -0.057 0.000 1.190 104 F HN 0.950 nan 8.300 nan 0.000 0.448 105 T N -0.889 113.858 114.554 0.322 0.000 2.900 105 T HA 0.447 4.929 4.350 0.220 0.000 0.295 105 T C -0.871 173.893 174.700 0.107 0.000 1.044 105 T CA -1.157 61.070 62.100 0.212 0.000 0.995 105 T CB 2.009 70.909 68.868 0.052 0.000 1.072 105 T HN 0.632 nan 8.240 nan 0.000 0.473 106 K N 1.816 122.142 120.400 -0.123 0.000 2.350 106 K HA 0.362 4.814 4.320 0.220 0.000 0.279 106 K C 0.690 177.130 176.600 -0.266 0.000 1.027 106 K CA -0.404 55.545 56.287 -0.564 0.000 0.969 106 K CB 0.229 32.426 32.500 -0.505 0.000 0.954 106 K HN 0.772 nan 8.250 nan 0.000 0.474 107 I N -0.071 120.359 120.570 -0.233 0.000 4.526 107 I HA 0.294 4.596 4.170 0.220 0.000 0.330 107 I C 0.060 176.138 176.117 -0.064 0.000 1.323 107 I CA -0.666 60.568 61.300 -0.110 0.000 1.218 107 I CB 0.434 38.390 38.000 -0.072 0.000 1.233 107 I HN 0.308 nan 8.210 nan 0.000 0.430 108 R N 0.000 120.458 120.500 -0.071 0.000 2.786 108 R HA 0.000 4.472 4.340 0.220 0.000 0.208 108 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 108 R CB 0.000 30.325 30.300 0.042 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535