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 2qbj_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 K N 0.132 120.532 120.400 -0.001 0.000 6.228 2 K HA -0.183 4.137 4.320 0.000 0.000 0.581 2 K C 0.503 177.101 176.600 -0.004 0.000 1.437 2 K CA 0.913 57.198 56.287 -0.003 0.000 1.549 2 K CB -0.888 31.608 32.500 -0.007 0.000 1.807 2 K HN 0.664 nan 8.250 nan 0.000 0.358 3 Q N 1.248 121.048 119.800 -0.001 0.000 2.047 3 Q HA -0.251 4.089 4.340 0.000 0.000 0.211 3 Q C 1.938 177.936 176.000 -0.003 0.000 1.005 3 Q CA 3.096 58.899 55.803 -0.001 0.000 0.866 3 Q CB -0.124 28.614 28.738 0.001 0.000 0.938 3 Q HN 0.771 nan 8.270 nan 0.000 0.414 4 S N -0.347 115.351 115.700 -0.004 0.000 2.369 4 S HA -0.284 4.186 4.470 0.000 0.000 0.225 4 S C 1.867 176.461 174.600 -0.009 0.000 1.043 4 S CA 1.725 59.922 58.200 -0.005 0.000 1.074 4 S CB -0.582 62.615 63.200 -0.005 0.000 0.962 4 S HN 0.317 nan 8.310 nan 0.000 0.433 5 M N 1.942 121.535 119.600 -0.011 0.000 2.159 5 M HA -0.047 4.434 4.480 0.000 0.000 0.263 5 M C 2.083 178.372 176.300 -0.018 0.000 1.063 5 M CA 1.541 56.831 55.300 -0.017 0.000 1.110 5 M CB -0.955 31.633 32.600 -0.020 0.000 1.374 5 M HN 0.389 nan 8.290 nan 0.000 0.411 6 K N -0.349 120.042 120.400 -0.014 0.000 2.044 6 K HA -0.177 4.143 4.320 0.000 0.000 0.210 6 K C 1.956 178.549 176.600 -0.012 0.000 1.049 6 K CA 1.804 58.083 56.287 -0.013 0.000 0.927 6 K CB -0.407 32.090 32.500 -0.005 0.000 0.713 6 K HN 0.360 nan 8.250 nan 0.000 0.443 7 A N 1.628 124.443 122.820 -0.008 0.000 1.902 7 A HA -0.204 4.116 4.320 0.000 0.000 0.217 7 A C 2.118 179.696 177.584 -0.010 0.000 1.181 7 A CA 1.481 53.514 52.037 -0.006 0.000 0.623 7 A CB -0.523 18.474 19.000 -0.004 0.000 0.818 7 A HN 0.240 nan 8.150 nan 0.000 0.443 8 R N -0.654 119.838 120.500 -0.013 0.000 2.159 8 R HA -0.294 4.046 4.340 0.000 0.000 0.249 8 R C 2.267 178.555 176.300 -0.019 0.000 1.136 8 R CA 2.260 58.350 56.100 -0.016 0.000 0.951 8 R CB -0.355 29.932 30.300 -0.020 0.000 0.876 8 R HN 0.723 nan 8.270 nan 0.000 0.440 9 E N -0.045 120.140 120.200 -0.025 0.000 2.021 9 E HA -0.183 4.167 4.350 0.000 0.000 0.200 9 E C 1.800 178.388 176.600 -0.020 0.000 1.015 9 E CA 2.199 58.581 56.400 -0.030 0.000 0.824 9 E CB -0.231 29.445 29.700 -0.040 0.000 0.762 9 E HN 0.167 nan 8.360 nan 0.000 0.454 10 V N 1.475 121.381 119.914 -0.013 0.000 2.439 10 V HA -0.336 3.784 4.120 0.000 0.000 0.253 10 V C 2.281 178.375 176.094 0.001 0.000 1.074 10 V CA 2.221 64.518 62.300 -0.004 0.000 1.076 10 V CB -0.858 30.966 31.823 0.000 0.000 0.664 10 V HN 0.199 nan 8.190 nan 0.000 0.461 11 K N 0.780 121.178 120.400 -0.002 0.000 1.973 11 K HA -0.109 4.211 4.320 0.000 0.000 0.212 11 K C 2.224 178.827 176.600 0.005 0.000 1.047 11 K CA 1.502 57.790 56.287 0.001 0.000 0.937 11 K CB -0.672 31.826 32.500 -0.004 0.000 0.721 11 K HN 0.436 nan 8.250 nan 0.000 0.440 12 R N 0.922 121.422 120.500 -0.000 0.000 2.133 12 R HA -0.148 4.192 4.340 0.000 0.000 0.247 12 R C 2.387 178.700 176.300 0.022 0.000 1.151 12 R CA 1.522 57.627 56.100 0.007 0.000 0.971 12 R CB -0.974 29.324 30.300 -0.003 0.000 0.866 12 R HN 0.002 nan 8.270 nan 0.000 0.447 13 V N 1.242 121.165 119.914 0.014 0.000 2.214 13 V HA -0.325 3.795 4.120 0.000 0.000 0.247 13 V C 2.600 178.718 176.094 0.041 0.000 1.051 13 V CA 2.143 64.456 62.300 0.022 0.000 1.003 13 V CB -1.079 30.752 31.823 0.012 0.000 0.635 13 V HN 0.460 nan 8.190 nan 0.000 0.447 14 A N 0.192 123.033 122.820 0.036 0.000 1.903 14 A HA -0.248 4.073 4.320 0.000 0.000 0.219 14 A C 2.187 179.812 177.584 0.069 0.000 1.191 14 A CA 2.539 54.604 52.037 0.046 0.000 0.638 14 A CB -0.807 18.214 19.000 0.035 0.000 0.823 14 A HN 0.572 nan 8.150 nan 0.000 0.451 15 L N -0.940 120.318 121.223 0.059 0.000 1.990 15 L HA -0.261 4.079 4.340 0.000 0.000 0.213 15 L C 3.063 180.010 176.870 0.129 0.000 1.072 15 L CA 1.489 56.367 54.840 0.063 0.000 0.755 15 L CB -1.149 40.914 42.059 0.007 0.000 0.889 15 L HN 0.425 nan 8.230 nan 0.000 0.432 16 A N 0.657 123.564 122.820 0.144 0.000 1.917 16 A HA -0.261 4.059 4.320 0.000 0.000 0.219 16 A C 1.946 179.659 177.584 0.214 0.000 1.182 16 A CA 2.284 54.457 52.037 0.225 0.000 0.633 16 A CB -0.659 18.429 19.000 0.147 0.000 0.819 16 A HN 0.562 nan 8.150 nan 0.000 0.448 17 D N 0.184 120.669 120.400 0.142 0.000 2.075 17 D HA -0.148 4.492 4.640 0.000 0.000 0.196 17 D C 1.723 178.093 176.300 0.116 0.000 0.985 17 D CA 1.543 55.610 54.000 0.112 0.000 0.834 17 D CB -0.723 40.121 40.800 0.074 0.000 0.987 17 D HN 0.518 nan 8.370 nan 0.000 0.452 18 K N -0.496 119.982 120.400 0.130 0.000 2.228 18 K HA -0.189 4.131 4.320 0.000 0.000 0.205 18 K C 1.269 177.917 176.600 0.081 0.000 1.045 18 K CA 1.315 57.675 56.287 0.122 0.000 0.931 18 K CB -0.054 32.567 32.500 0.201 0.000 0.727 18 K HN 0.251 nan 8.250 nan 0.000 0.458 19 Y N -1.560 118.717 120.300 -0.038 0.000 2.844 19 Y HA 0.120 4.670 4.550 0.000 0.000 0.130 19 Y C 1.724 177.586 175.900 -0.064 0.000 0.874 19 Y CA -0.683 57.342 58.100 -0.125 0.000 1.804 19 Y CB -0.800 37.481 38.460 -0.298 0.000 1.191 19 Y HN -0.278 nan 8.280 nan 0.000 0.336 20 F N 0.924 121.006 119.950 0.219 0.000 2.101 20 F HA -0.384 4.143 4.527 0.000 0.000 0.298 20 F C 2.443 178.282 175.800 0.065 0.000 1.076 20 F CA 1.897 59.963 58.000 0.110 0.000 1.248 20 F CB -1.333 37.714 39.000 0.079 0.000 0.999 20 F HN 0.240 nan 8.300 nan 0.000 0.488 21 A N -0.990 121.977 122.820 0.246 0.000 2.084 21 A HA -0.197 4.124 4.320 0.000 0.000 0.221 21 A C 1.876 179.514 177.584 0.090 0.000 1.161 21 A CA 1.984 54.104 52.037 0.138 0.000 0.653 21 A CB -0.405 18.657 19.000 0.103 0.000 0.802 21 A HN 0.497 nan 8.150 nan 0.000 0.457 22 K N -2.521 117.920 120.400 0.070 0.000 2.553 22 K HA 0.224 4.544 4.320 0.000 0.000 0.205 22 K C 0.755 177.356 176.600 0.002 0.000 1.168 22 K CA -0.223 56.077 56.287 0.022 0.000 1.043 22 K CB 0.799 33.291 32.500 -0.013 0.000 0.967 22 K HN 0.214 nan 8.250 nan 0.000 0.585 23 R N -0.279 120.241 120.500 0.032 0.000 2.435 23 R HA 0.236 4.576 4.340 0.000 0.000 0.221 23 R C 1.252 177.612 176.300 0.099 0.000 0.885 23 R CA 0.336 56.438 56.100 0.003 0.000 1.018 23 R CB 0.650 30.893 30.300 -0.096 0.000 1.259 23 R HN -0.017 nan 8.270 nan 0.000 0.597 24 A N 2.449 125.412 122.820 0.238 0.000 2.223 24 A HA -0.022 4.298 4.320 0.000 0.000 0.222 24 A C 1.343 179.031 177.584 0.173 0.000 1.317 24 A CA 0.446 52.691 52.037 0.348 0.000 0.985 24 A CB -0.191 19.087 19.000 0.463 0.000 0.858 24 A HN 0.180 nan 8.150 nan 0.000 0.496 25 E N 0.381 120.648 120.200 0.113 0.000 2.140 25 E HA -0.140 4.211 4.350 0.000 0.000 0.191 25 E C 2.075 178.713 176.600 0.064 0.000 0.973 25 E CA 0.935 57.377 56.400 0.070 0.000 0.829 25 E CB -0.944 28.782 29.700 0.043 0.000 0.781 25 E HN 0.793 nan 8.360 nan 0.000 0.466 26 L N 1.313 122.579 121.223 0.072 0.000 2.021 26 L HA -0.261 4.079 4.340 0.000 0.000 0.215 26 L C 2.304 179.219 176.870 0.076 0.000 1.074 26 L CA 2.589 57.470 54.840 0.068 0.000 0.760 26 L CB -1.001 41.106 42.059 0.081 0.000 0.889 26 L HN -0.029 nan 8.230 nan 0.000 0.433 27 K N 1.977 122.433 120.400 0.093 0.000 2.009 27 K HA -0.068 4.252 4.320 0.000 0.000 0.210 27 K C 2.141 178.776 176.600 0.059 0.000 1.049 27 K CA 1.693 58.029 56.287 0.082 0.000 0.929 27 K CB -1.262 31.291 32.500 0.088 0.000 0.714 27 K HN 0.376 nan 8.250 nan 0.000 0.440 28 A N 0.465 123.315 122.820 0.051 0.000 2.070 28 A HA 0.013 4.333 4.320 0.000 0.000 0.220 28 A C 1.910 179.512 177.584 0.030 0.000 1.159 28 A CA 1.369 53.427 52.037 0.035 0.000 0.656 28 A CB -0.626 18.393 19.000 0.031 0.000 0.800 28 A HN 0.358 nan 8.150 nan 0.000 0.453 29 I N -2.022 118.568 120.570 0.032 0.000 4.728 29 I HA 0.118 4.288 4.170 0.000 0.000 0.233 29 I C 1.852 177.984 176.117 0.024 0.000 1.004 29 I CA -0.149 61.163 61.300 0.020 0.000 1.677 29 I CB -0.607 37.400 38.000 0.012 0.000 1.509 29 I HN 0.085 nan 8.210 nan 0.000 0.463 30 I N 1.097 121.685 120.570 0.031 0.000 2.044 30 I HA -0.309 3.861 4.170 0.000 0.000 0.234 30 I C 1.919 178.087 176.117 0.084 0.000 1.031 30 I CA 1.708 63.036 61.300 0.048 0.000 1.305 30 I CB -0.674 37.374 38.000 0.079 0.000 1.026 30 I HN 0.121 nan 8.210 nan 0.000 0.392 31 S N 0.306 116.065 115.700 0.098 0.000 3.110 31 S HA -0.015 4.455 4.470 0.000 0.000 0.253 31 S C 0.006 174.647 174.600 0.069 0.000 1.074 31 S CA 0.213 58.471 58.200 0.097 0.000 1.201 31 S CB -1.077 62.179 63.200 0.093 0.000 0.889 31 S HN 0.413 nan 8.310 nan 0.000 0.490 32 D N -0.806 119.629 120.400 0.058 0.000 2.559 32 D HA 0.261 4.901 4.640 0.000 0.000 0.250 32 D C -0.513 175.809 176.300 0.036 0.000 1.135 32 D CA -0.736 53.288 54.000 0.041 0.000 0.955 32 D CB 1.389 42.208 40.800 0.031 0.000 1.442 32 D HN -0.140 nan 8.370 nan 0.000 0.471 33 V N 3.546 123.477 119.914 0.027 0.000 2.356 33 V HA 0.199 4.319 4.120 0.000 0.000 0.244 33 V C 0.139 176.241 176.094 0.013 0.000 1.120 33 V CA 0.669 62.982 62.300 0.023 0.000 1.181 33 V CB -0.933 30.901 31.823 0.018 0.000 1.244 33 V HN 0.434 nan 8.190 nan 0.000 0.487 34 N N 1.925 120.632 118.700 0.010 0.000 3.225 34 N HA 0.550 5.290 4.740 0.000 0.000 0.250 34 N C 0.265 175.768 175.510 -0.013 0.000 0.980 34 N CA 0.381 53.428 53.050 -0.006 0.000 1.117 34 N CB 0.324 38.801 38.487 -0.016 0.000 1.488 34 N HN 0.614 nan 8.380 nan 0.000 0.833 41 W N 4.404 125.712 121.300 0.013 0.000 2.900 41 W HA 0.207 4.867 4.660 0.000 0.000 0.336 41 W C 0.010 176.538 176.519 0.014 0.000 1.064 41 W CA -0.686 56.666 57.345 0.012 0.000 1.237 41 W CB 2.113 31.580 29.460 0.012 0.000 1.391 41 W HN 0.783 nan 8.180 nan 0.000 0.468 42 N N 3.102 121.715 118.700 -0.146 0.000 2.142 42 N HA -0.151 4.589 4.740 0.000 0.000 0.186 42 N C 1.710 177.088 175.510 -0.219 0.000 1.023 42 N CA 1.932 54.883 53.050 -0.167 0.000 0.852 42 N CB 0.069 38.435 38.487 -0.201 0.000 0.998 42 N HN 0.565 nan 8.380 nan 0.000 0.424 43 A N 0.823 123.359 122.820 -0.474 0.000 1.986 43 A HA -0.112 4.208 4.320 0.000 0.000 0.220 43 A C 2.457 179.989 177.584 -0.087 0.000 1.171 43 A CA 1.659 53.499 52.037 -0.328 0.000 0.640 43 A CB -0.701 18.003 19.000 -0.492 0.000 0.811 43 A HN 0.225 nan 8.150 nan 0.000 0.451 44 V N -0.544 119.386 119.914 0.026 0.000 2.488 44 V HA -0.148 3.972 4.120 0.000 0.000 0.246 44 V C 2.383 178.526 176.094 0.081 0.000 1.046 44 V CA 1.473 63.851 62.300 0.129 0.000 1.053 44 V CB -0.668 31.299 31.823 0.241 0.000 0.679 44 V HN 0.651 nan 8.190 nan 0.000 0.458 45 L N -0.088 121.169 121.223 0.056 0.000 2.349 45 L HA -0.147 4.193 4.340 0.000 0.000 0.220 45 L C 2.253 179.141 176.870 0.029 0.000 1.130 45 L CA 1.604 56.471 54.840 0.046 0.000 0.791 45 L CB -0.218 41.857 42.059 0.027 0.000 0.918 45 L HN 0.200 nan 8.230 nan 0.000 0.444 46 K N -0.896 119.509 120.400 0.009 0.000 2.348 46 K HA 0.075 4.395 4.320 0.000 0.000 0.194 46 K C 1.790 178.401 176.600 0.018 0.000 1.052 46 K CA 0.351 56.639 56.287 0.003 0.000 1.004 46 K CB -0.141 32.344 32.500 -0.025 0.000 0.873 46 K HN 0.224 nan 8.250 nan 0.000 0.523 47 L N 2.599 123.840 121.223 0.030 0.000 2.083 47 L HA -0.219 4.121 4.340 0.000 0.000 0.209 47 L C 1.792 178.689 176.870 0.045 0.000 1.083 47 L CA 1.843 56.707 54.840 0.040 0.000 0.752 47 L CB -0.547 41.547 42.059 0.059 0.000 0.899 47 L HN 0.143 nan 8.230 nan 0.000 0.433 48 Q N -1.195 118.645 119.800 0.068 0.000 2.585 48 Q HA -0.109 4.231 4.340 0.000 0.000 0.219 48 Q C 0.501 176.541 176.000 0.068 0.000 0.984 48 Q CA 1.218 57.077 55.803 0.093 0.000 0.915 48 Q CB -2.084 26.754 28.738 0.167 0.000 0.967 48 Q HN 0.383 nan 8.270 nan 0.000 0.530 49 T N 1.740 116.317 114.554 0.039 0.000 3.185 49 T HA 0.473 4.823 4.350 0.000 0.000 0.287 49 T C 0.551 175.248 174.700 -0.005 0.000 1.051 49 T CA 0.203 62.316 62.100 0.021 0.000 1.051 49 T CB -0.273 68.604 68.868 0.014 0.000 1.034 49 T HN 0.573 nan 8.240 nan 0.000 0.685 50 L N 1.483 122.687 121.223 -0.032 0.000 2.203 50 L HA 0.272 4.612 4.340 0.000 0.000 0.254 50 L C -1.258 175.508 176.870 -0.172 0.000 1.162 50 L CA -0.561 54.232 54.840 -0.077 0.000 1.407 50 L CB -0.757 41.269 42.059 -0.054 0.000 2.645 50 L HN 0.212 nan 8.230 nan 0.000 0.525 51 P HA 0.047 nan 4.420 nan 0.000 0.213 51 P C 1.025 178.260 177.300 -0.108 0.000 1.176 51 P CA 1.409 64.296 63.100 -0.356 0.000 0.894 51 P CB 0.169 31.546 31.700 -0.539 0.000 0.771 52 R N 0.016 120.549 120.500 0.055 0.000 3.835 52 R HA -0.244 4.096 4.340 0.000 0.000 0.258 52 R C 1.269 177.621 176.300 0.087 0.000 0.513 52 R CA 2.582 58.727 56.100 0.074 0.000 1.067 52 R CB -2.469 27.836 30.300 0.008 0.000 0.903 52 R HN 0.103 nan 8.270 nan 0.000 0.594 53 D N -0.247 120.168 120.400 0.024 0.000 2.393 53 D HA -0.048 4.592 4.640 0.000 0.000 0.220 53 D C 1.398 177.732 176.300 0.057 0.000 0.974 53 D CA 1.388 55.400 54.000 0.020 0.000 0.931 53 D CB -0.163 40.631 40.800 -0.009 0.000 0.889 53 D HN 0.362 nan 8.370 nan 0.000 0.512 54 S N -0.899 114.872 115.700 0.117 0.000 2.522 54 S HA 0.026 4.496 4.470 0.000 0.000 0.227 54 S C 0.922 175.797 174.600 0.458 0.000 0.986 54 S CA -0.193 58.147 58.200 0.233 0.000 0.929 54 S CB -0.003 63.230 63.200 0.056 0.000 0.769 54 S HN 0.005 nan 8.310 nan 0.000 0.529 55 S N 2.958 118.804 115.700 0.244 0.000 2.560 55 S HA 0.169 4.639 4.470 0.000 0.000 0.284 55 S C -1.232 173.302 174.600 -0.110 0.000 1.327 55 S CA -0.900 57.189 58.200 -0.184 0.000 1.055 55 S CB 1.188 64.272 63.200 -0.194 0.000 0.868 55 S HN 0.452 nan 8.310 nan 0.000 0.506 56 P HA -0.011 nan 4.420 nan 0.000 0.220 56 P C 0.520 177.769 177.300 -0.084 0.000 1.152 56 P CA 0.731 63.775 63.100 -0.093 0.000 0.812 56 P CB 0.013 31.651 31.700 -0.104 0.000 0.792 57 S N -0.076 115.558 115.700 -0.109 0.000 2.803 57 S HA 0.114 4.584 4.470 0.000 0.000 0.226 57 S C 1.445 176.005 174.600 -0.066 0.000 0.962 57 S CA 0.176 58.327 58.200 -0.082 0.000 0.968 57 S CB -0.646 62.502 63.200 -0.086 0.000 0.786 57 S HN 0.220 nan 8.310 nan 0.000 0.527 58 R N 0.473 120.937 120.500 -0.060 0.000 2.397 58 R HA 0.215 4.555 4.340 0.000 0.000 0.241 58 R C 0.114 176.384 176.300 -0.049 0.000 0.914 58 R CA 0.041 56.113 56.100 -0.046 0.000 1.071 58 R CB 0.374 30.656 30.300 -0.031 0.000 1.116 58 R HN 0.430 nan 8.270 nan 0.000 0.524 59 Q N 0.990 120.756 119.800 -0.057 0.000 2.243 59 Q HA 0.161 4.501 4.340 0.000 0.000 0.252 59 Q C 0.182 176.124 176.000 -0.097 0.000 0.909 59 Q CA -0.135 55.626 55.803 -0.069 0.000 0.922 59 Q CB 1.351 30.050 28.738 -0.065 0.000 1.215 59 Q HN 0.193 nan 8.270 nan 0.000 0.427 60 R N 1.826 122.255 120.500 -0.119 0.000 2.700 60 R HA 0.228 4.568 4.340 0.000 0.000 0.377 60 R C -0.080 176.077 176.300 -0.238 0.000 1.130 60 R CA -0.165 55.843 56.100 -0.154 0.000 1.055 60 R CB -0.118 30.102 30.300 -0.133 0.000 1.387 60 R HN 0.672 nan 8.270 nan 0.000 0.580 61 N N 1.494 120.022 118.700 -0.286 0.000 2.999 61 N HA -0.396 4.344 4.740 0.000 0.000 0.171 61 N C -0.817 174.478 175.510 -0.359 0.000 0.209 61 N CA 2.999 55.771 53.050 -0.463 0.000 2.029 61 N CB -0.755 37.112 38.487 -1.033 0.000 1.212 61 N HN 0.555 nan 8.380 nan 0.000 0.415 62 R N -2.301 117.981 120.500 -0.362 0.000 3.787 62 R HA -0.185 4.155 4.340 0.000 0.000 0.522 62 R C -0.312 175.993 176.300 0.008 0.000 0.298 62 R CA 0.569 56.588 56.100 -0.135 0.000 1.623 62 R CB -1.465 28.784 30.300 -0.085 0.000 1.117 62 R HN 0.708 nan 8.270 nan 0.000 0.540 63 C N 1.759 121.133 119.300 0.123 0.000 2.642 63 C HA 0.153 4.613 4.460 0.000 0.000 0.420 63 C C 2.124 177.202 174.990 0.146 0.000 1.349 63 C CA -0.027 59.115 59.018 0.207 0.000 1.821 63 C CB 0.649 28.474 27.740 0.141 0.000 2.637 63 C HN 0.834 nan 8.230 nan 0.000 0.605 64 R N 2.670 123.281 120.500 0.184 0.000 2.091 64 R HA -0.100 4.240 4.340 0.000 0.000 0.238 64 R C 2.020 178.367 176.300 0.080 0.000 1.136 64 R CA 2.246 58.421 56.100 0.126 0.000 0.959 64 R CB -0.395 29.985 30.300 0.134 0.000 0.856 64 R HN 0.944 nan 8.270 nan 0.000 0.437 65 Q N -1.588 118.256 119.800 0.075 0.000 1.865 65 Q HA 0.028 4.368 4.340 0.000 0.000 0.268 65 Q C 2.026 178.052 176.000 0.043 0.000 0.961 65 Q CA 1.870 57.703 55.803 0.050 0.000 0.870 65 Q CB -0.346 28.417 28.738 0.041 0.000 0.929 65 Q HN 0.464 nan 8.270 nan 0.000 0.450 66 T N -2.174 112.406 114.554 0.043 0.000 2.597 66 T HA -0.129 4.221 4.350 0.000 0.000 0.267 66 T C 1.340 176.060 174.700 0.034 0.000 1.053 66 T CA 1.309 63.431 62.100 0.036 0.000 1.165 66 T CB -0.822 68.069 68.868 0.038 0.000 0.863 66 T HN 0.715 nan 8.240 nan 0.000 0.427 67 G N 1.049 109.877 108.800 0.047 0.000 2.181 67 G HA2 -0.171 3.789 3.960 0.000 0.000 0.152 67 G HA3 -0.171 3.789 3.960 0.000 0.000 0.152 67 G C -0.051 174.861 174.900 0.019 0.000 1.026 67 G CA -0.171 44.947 45.100 0.029 0.000 0.699 67 G HN 0.725 nan 8.290 nan 0.000 0.497 68 R N 0.932 121.461 120.500 0.048 0.000 2.404 68 R HA 0.199 4.539 4.340 0.000 0.000 0.315 68 R C -0.474 175.834 176.300 0.013 0.000 1.032 68 R CA -0.780 55.348 56.100 0.046 0.000 0.992 68 R CB 0.737 31.090 30.300 0.087 0.000 0.959 68 R HN 0.154 nan 8.270 nan 0.000 0.428 69 P HA -0.171 nan 4.420 nan 0.000 0.223 69 P C 0.051 177.203 177.300 -0.248 0.000 1.144 69 P CA 1.459 64.439 63.100 -0.200 0.000 0.783 69 P CB 0.324 31.850 31.700 -0.289 0.000 0.771 70 H N -0.074 119.022 119.070 0.042 0.000 4.843 70 H HA 0.280 4.836 4.556 0.000 0.000 0.127 70 H C 0.940 176.340 175.328 0.120 0.000 1.386 70 H CA 0.330 56.415 56.048 0.062 0.000 1.034 70 H CB -0.953 28.837 29.762 0.046 0.000 1.573 70 H HN -0.068 nan 8.280 nan 0.000 0.331 71 G N 1.368 110.333 108.800 0.275 0.000 2.775 71 G HA2 -0.031 3.929 3.960 0.000 0.000 0.298 71 G HA3 -0.031 3.929 3.960 0.000 0.000 0.298 71 G C -0.602 174.452 174.900 0.256 0.000 0.415 71 G CA 0.827 46.044 45.100 0.196 0.000 1.178 71 G HN 0.266 nan 8.290 nan 0.000 0.205 72 F N 2.465 122.462 119.950 0.079 0.000 2.643 72 F HA 0.747 5.274 4.527 0.000 0.000 0.314 72 F C -1.022 174.833 175.800 0.091 0.000 1.096 72 F CA -1.481 56.565 58.000 0.076 0.000 0.953 72 F CB 1.677 40.715 39.000 0.063 0.000 1.345 72 F HN 0.220 nan 8.300 nan 0.000 0.468 73 L N 5.593 126.145 121.223 -1.118 0.000 2.504 73 L HA 0.430 4.770 4.340 0.000 0.000 0.265 73 L C 0.725 177.006 176.870 -0.981 0.000 0.975 73 L CA -0.744 53.711 54.840 -0.643 0.000 0.864 73 L CB 2.023 44.010 42.059 -0.121 0.000 1.212 73 L HN 0.769 nan 8.230 nan 0.000 0.416 74 R N 1.073 121.306 120.500 -0.446 0.000 2.113 74 R HA -0.254 4.086 4.340 0.000 0.000 0.244 74 R C 1.798 177.993 176.300 -0.175 0.000 1.142 74 R CA 1.876 57.933 56.100 -0.071 0.000 0.953 74 R CB -0.112 30.256 30.300 0.113 0.000 0.860 74 R HN 0.418 nan 8.270 nan 0.000 0.438 75 K N 0.867 121.099 120.400 -0.280 0.000 2.015 75 K HA -0.199 4.121 4.320 0.000 0.000 0.220 75 K C 1.728 178.007 176.600 -0.536 0.000 1.055 75 K CA 2.108 58.097 56.287 -0.496 0.000 0.951 75 K CB -0.461 31.527 32.500 -0.854 0.000 0.725 75 K HN 0.151 nan 8.250 nan 0.000 0.449 76 F N -1.207 118.652 119.950 -0.152 0.000 2.569 76 F HA 0.281 4.808 4.527 0.000 0.000 0.295 76 F C 1.613 177.346 175.800 -0.112 0.000 1.115 76 F CA 0.419 58.349 58.000 -0.116 0.000 1.450 76 F CB -0.124 38.807 39.000 -0.116 0.000 1.107 76 F HN 0.323 nan 8.300 nan 0.000 0.563 77 G N 1.005 109.755 108.800 -0.083 0.000 2.160 77 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 77 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 77 G C -0.369 174.638 174.900 0.178 0.000 1.008 77 G CA -0.007 45.131 45.100 0.063 0.000 0.724 77 G HN 0.199 nan 8.290 nan 0.000 0.514 78 L N 0.443 121.642 121.223 -0.040 0.000 2.309 78 L HA 0.778 5.118 4.340 0.000 0.000 0.261 78 L C 1.040 177.932 176.870 0.036 0.000 1.021 78 L CA -0.272 54.612 54.840 0.073 0.000 0.823 78 L CB 1.796 43.877 42.059 0.037 0.000 1.366 78 L HN 0.375 nan 8.230 nan 0.000 0.423 79 S N -0.109 115.664 115.700 0.122 0.000 2.593 79 S HA 0.201 4.671 4.470 0.000 0.000 0.269 79 S C 1.189 175.808 174.600 0.031 0.000 1.334 79 S CA -0.085 58.188 58.200 0.122 0.000 1.015 79 S CB 0.477 63.749 63.200 0.119 0.000 0.912 79 S HN 0.708 nan 8.310 nan 0.000 0.541 80 R N 1.128 121.651 120.500 0.038 0.000 2.140 80 R HA -0.207 4.133 4.340 0.000 0.000 0.250 80 R C 1.654 177.939 176.300 -0.025 0.000 1.150 80 R CA 2.254 58.353 56.100 -0.002 0.000 0.966 80 R CB -1.026 29.288 30.300 0.022 0.000 0.869 80 R HN 0.750 nan 8.270 nan 0.000 0.445 81 I N 0.921 121.489 120.570 -0.003 0.000 2.133 81 I HA -0.210 3.960 4.170 0.000 0.000 0.238 81 I C 2.086 178.183 176.117 -0.032 0.000 1.074 81 I CA 1.197 62.489 61.300 -0.013 0.000 1.342 81 I CB -0.436 37.567 38.000 0.005 0.000 1.053 81 I HN 0.065 nan 8.210 nan 0.000 0.404 82 K N 1.137 121.524 120.400 -0.022 0.000 2.074 82 K HA -0.129 4.191 4.320 0.000 0.000 0.209 82 K C 2.170 178.719 176.600 -0.084 0.000 1.048 82 K CA 1.189 57.456 56.287 -0.032 0.000 0.926 82 K CB -1.246 31.252 32.500 -0.004 0.000 0.713 82 K HN 0.227 nan 8.250 nan 0.000 0.444 83 V N 1.892 121.727 119.914 -0.132 0.000 2.220 83 V HA -0.323 3.797 4.120 0.000 0.000 0.250 83 V C 2.738 178.685 176.094 -0.246 0.000 1.056 83 V CA 2.460 64.593 62.300 -0.278 0.000 1.016 83 V CB -0.641 30.964 31.823 -0.363 0.000 0.639 83 V HN 0.407 nan 8.190 nan 0.000 0.446 84 R N 0.195 120.592 120.500 -0.171 0.000 2.088 84 R HA -0.264 4.076 4.340 0.000 0.000 0.232 84 R C 2.420 178.665 176.300 -0.092 0.000 1.136 84 R CA 2.424 58.450 56.100 -0.123 0.000 0.926 84 R CB -0.656 29.596 30.300 -0.079 0.000 0.837 84 R HN 0.661 nan 8.270 nan 0.000 0.429 85 E N -0.330 119.830 120.200 -0.067 0.000 2.108 85 E HA -0.278 4.072 4.350 0.000 0.000 0.203 85 E C 1.762 178.332 176.600 -0.049 0.000 1.022 85 E CA 1.864 58.236 56.400 -0.046 0.000 0.823 85 E CB -0.168 29.512 29.700 -0.032 0.000 0.744 85 E HN 0.576 nan 8.360 nan 0.000 0.456 86 A N 0.830 123.611 122.820 -0.064 0.000 1.874 86 A HA 0.081 4.401 4.320 0.000 0.000 0.214 86 A C 2.374 179.917 177.584 -0.068 0.000 1.189 86 A CA 1.385 53.388 52.037 -0.056 0.000 0.615 86 A CB -0.654 18.313 19.000 -0.056 0.000 0.830 86 A HN 0.386 nan 8.150 nan 0.000 0.443 87 A N -1.007 121.745 122.820 -0.112 0.000 2.139 87 A HA -0.166 4.154 4.320 0.000 0.000 0.221 87 A C 2.076 179.621 177.584 -0.065 0.000 1.159 87 A CA 1.978 53.947 52.037 -0.113 0.000 0.662 87 A CB -0.491 18.398 19.000 -0.186 0.000 0.796 87 A HN 0.437 nan 8.150 nan 0.000 0.463 88 M N -0.779 118.789 119.600 -0.053 0.000 2.115 88 M HA 0.000 4.481 4.480 0.000 0.000 0.261 88 M C 1.999 178.286 176.300 -0.022 0.000 1.079 88 M CA 1.348 56.627 55.300 -0.034 0.000 1.143 88 M CB -1.212 31.370 32.600 -0.030 0.000 1.332 88 M HN 0.379 nan 8.290 nan 0.000 0.421 89 R N 0.134 120.621 120.500 -0.021 0.000 2.377 89 R HA 0.024 4.364 4.340 0.000 0.000 0.207 89 R C 0.923 177.218 176.300 -0.009 0.000 1.075 89 R CA 0.687 56.779 56.100 -0.013 0.000 1.035 89 R CB -0.541 29.752 30.300 -0.011 0.000 0.857 89 R HN 0.691 nan 8.270 nan 0.000 0.475 90 G N 0.685 109.477 108.800 -0.012 0.000 2.142 90 G HA2 -0.240 3.720 3.960 0.000 0.000 0.225 90 G HA3 -0.240 3.720 3.960 0.000 0.000 0.225 90 G C 0.543 175.442 174.900 -0.001 0.000 1.015 90 G CA 0.138 45.235 45.100 -0.005 0.000 0.716 90 G HN 0.339 nan 8.290 nan 0.000 0.508 91 E N -0.740 119.456 120.200 -0.007 0.000 2.072 91 E HA -0.011 4.339 4.350 0.000 0.000 0.191 91 E C 1.072 177.681 176.600 0.015 0.000 0.985 91 E CA 0.773 57.174 56.400 0.001 0.000 0.801 91 E CB 0.203 29.898 29.700 -0.008 0.000 0.750 91 E HN 0.619 nan 8.360 nan 0.000 0.452 92 I N 3.214 123.789 120.570 0.008 0.000 2.395 92 I HA 0.089 4.259 4.170 0.000 0.000 0.289 92 I C -1.984 174.169 176.117 0.060 0.000 1.023 92 I CA -2.191 59.141 61.300 0.052 0.000 1.350 92 I CB 0.732 38.749 38.000 0.028 0.000 1.409 92 I HN -0.119 nan 8.210 nan 0.000 0.507 93 P HA 0.158 nan 4.420 nan 0.000 0.275 93 P C 0.731 178.071 177.300 0.066 0.000 1.228 93 P CA -0.121 63.013 63.100 0.057 0.000 0.786 93 P CB 0.977 32.705 31.700 0.046 0.000 0.927 94 G N 0.910 109.737 108.800 0.044 0.000 2.219 94 G HA2 -0.282 3.678 3.960 0.000 0.000 0.271 94 G HA3 -0.282 3.678 3.960 0.000 0.000 0.271 94 G C -0.070 174.863 174.900 0.056 0.000 0.991 94 G CA 0.430 45.555 45.100 0.041 0.000 0.685 94 G HN 0.589 nan 8.290 nan 0.000 0.531 95 L N 0.294 121.558 121.223 0.068 0.000 2.275 95 L HA 0.818 5.158 4.340 0.000 0.000 0.288 95 L C 0.032 176.918 176.870 0.028 0.000 1.046 95 L CA -0.313 54.568 54.840 0.068 0.000 0.805 95 L CB 1.201 43.304 42.059 0.073 0.000 1.193 95 L HN 0.528 nan 8.230 nan 0.000 0.426 96 K N 2.762 123.180 120.400 0.030 0.000 2.578 96 K HA 0.495 4.815 4.320 0.000 0.000 0.287 96 K C -1.413 175.209 176.600 0.037 0.000 1.010 96 K CA -0.947 55.354 56.287 0.023 0.000 0.889 96 K CB 0.900 33.415 32.500 0.026 0.000 1.514 96 K HN 0.153 nan 8.250 nan 0.000 0.424 97 K N 1.448 121.869 120.400 0.034 0.000 2.402 97 K HA 0.181 4.501 4.320 0.000 0.000 0.279 97 K C -0.020 176.635 176.600 0.092 0.000 1.082 97 K CA 0.288 56.605 56.287 0.050 0.000 1.080 97 K CB 0.101 32.620 32.500 0.033 0.000 0.899 97 K HN 0.693 nan 8.250 nan 0.000 0.469 98 A N 2.835 125.742 122.820 0.146 0.000 2.351 98 A HA 0.432 4.752 4.320 0.000 0.000 0.257 98 A C 0.045 177.819 177.584 0.317 0.000 1.087 98 A CA -0.295 51.899 52.037 0.263 0.000 0.798 98 A CB 0.291 19.512 19.000 0.369 0.000 1.033 98 A HN 0.772 nan 8.150 nan 0.000 0.488 99 S N 0.123 116.089 115.700 0.443 0.000 2.584 99 S HA 0.664 5.134 4.470 0.000 0.000 0.280 99 S C -0.954 173.911 174.600 0.442 0.000 1.162 99 S CA -0.323 58.041 58.200 0.273 0.000 0.951 99 S CB -0.138 63.124 63.200 0.104 0.000 1.108 99 S HN 2.022 nan 8.310 nan 0.000 0.464 100 W N 0.000 121.301 121.300 0.001 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.002 0.000 1.226 100 W CB 0.000 29.462 29.460 0.002 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535