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 3fih_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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 K N 0.045 120.444 120.400 -0.001 0.000 2.659 2 K HA 0.243 4.563 4.320 0.000 0.000 0.308 2 K C 0.214 176.809 176.600 -0.007 0.000 1.342 2 K CA 0.037 56.321 56.287 -0.005 0.000 1.052 2 K CB 0.322 32.817 32.500 -0.007 0.000 1.416 2 K HN 0.655 nan 8.250 nan 0.000 0.524 3 Q N 0.090 119.887 119.800 -0.005 0.000 2.096 3 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 3 Q C 1.292 177.286 176.000 -0.009 0.000 0.993 3 Q CA 2.381 58.181 55.803 -0.006 0.000 0.862 3 Q CB -0.050 28.686 28.738 -0.004 0.000 0.915 3 Q HN 0.533 nan 8.270 nan 0.000 0.416 4 S N 0.558 116.252 115.700 -0.010 0.000 2.348 4 S HA -0.173 4.297 4.470 0.000 0.000 0.221 4 S C 1.822 176.412 174.600 -0.018 0.000 1.033 4 S CA 1.327 59.520 58.200 -0.013 0.000 1.010 4 S CB -0.268 62.925 63.200 -0.012 0.000 0.891 4 S HN 0.365 nan 8.310 nan 0.000 0.442 5 M N 1.405 120.993 119.600 -0.019 0.000 2.080 5 M HA -0.221 4.259 4.480 0.000 0.000 0.260 5 M C 1.807 178.089 176.300 -0.031 0.000 1.068 5 M CA 1.629 56.914 55.300 -0.026 0.000 1.109 5 M CB -0.239 32.345 32.600 -0.027 0.000 1.342 5 M HN 0.127 nan 8.290 nan 0.000 0.405 6 K N 0.405 120.789 120.400 -0.027 0.000 2.020 6 K HA -0.179 4.141 4.320 0.000 0.000 0.212 6 K C 2.046 178.631 176.600 -0.025 0.000 1.050 6 K CA 1.887 58.158 56.287 -0.026 0.000 0.929 6 K CB -0.604 31.886 32.500 -0.017 0.000 0.714 6 K HN 0.487 nan 8.250 nan 0.000 0.443 7 A N 1.675 124.483 122.820 -0.019 0.000 1.892 7 A HA -0.284 4.036 4.320 0.000 0.000 0.218 7 A C 2.133 179.705 177.584 -0.020 0.000 1.188 7 A CA 1.993 54.020 52.037 -0.016 0.000 0.631 7 A CB -0.723 18.269 19.000 -0.014 0.000 0.822 7 A HN 0.319 nan 8.150 nan 0.000 0.447 8 R N -0.179 120.306 120.500 -0.025 0.000 2.159 8 R HA -0.274 4.066 4.340 0.000 0.000 0.252 8 R C 2.049 178.329 176.300 -0.034 0.000 1.144 8 R CA 2.374 58.456 56.100 -0.029 0.000 0.961 8 R CB -0.377 29.903 30.300 -0.034 0.000 0.877 8 R HN 0.754 nan 8.270 nan 0.000 0.444 9 E N -0.669 119.508 120.200 -0.038 0.000 2.107 9 E HA -0.126 4.224 4.350 0.000 0.000 0.191 9 E C 2.023 178.598 176.600 -0.041 0.000 0.982 9 E CA 1.343 57.714 56.400 -0.048 0.000 0.809 9 E CB 0.097 29.762 29.700 -0.058 0.000 0.756 9 E HN 0.209 nan 8.360 nan 0.000 0.459 10 V N 1.616 121.513 119.914 -0.029 0.000 2.255 10 V HA -0.297 3.823 4.120 0.000 0.000 0.247 10 V C 1.938 178.024 176.094 -0.013 0.000 1.051 10 V CA 2.049 64.337 62.300 -0.019 0.000 1.018 10 V CB -0.493 31.323 31.823 -0.011 0.000 0.641 10 V HN 0.135 nan 8.190 nan 0.000 0.445 11 K N -0.031 120.362 120.400 -0.012 0.000 2.283 11 K HA -0.055 4.265 4.320 0.000 0.000 0.202 11 K C 2.216 178.814 176.600 -0.005 0.000 1.048 11 K CA 0.813 57.097 56.287 -0.004 0.000 0.948 11 K CB -0.275 32.221 32.500 -0.008 0.000 0.742 11 K HN 0.393 nan 8.250 nan 0.000 0.458 12 R N 0.188 120.676 120.500 -0.020 0.000 2.152 12 R HA -0.072 4.268 4.340 0.000 0.000 0.232 12 R C 1.817 178.107 176.300 -0.017 0.000 1.117 12 R CA 1.111 57.193 56.100 -0.031 0.000 0.981 12 R CB -0.263 30.006 30.300 -0.051 0.000 0.870 12 R HN 0.040 nan 8.270 nan 0.000 0.451 13 V N 0.391 120.300 119.914 -0.008 0.000 2.788 13 V HA -0.059 4.061 4.120 0.000 0.000 0.251 13 V C 2.337 178.445 176.094 0.023 0.000 1.068 13 V CA 1.412 63.713 62.300 0.003 0.000 1.090 13 V CB -0.281 31.542 31.823 -0.000 0.000 0.710 13 V HN 0.307 nan 8.190 nan 0.000 0.467 14 A N 0.768 123.607 122.820 0.031 0.000 1.845 14 A HA -0.140 4.180 4.320 0.000 0.000 0.215 14 A C 2.148 179.780 177.584 0.079 0.000 1.195 14 A CA 1.809 53.876 52.037 0.050 0.000 0.616 14 A CB -0.581 18.455 19.000 0.060 0.000 0.832 14 A HN 0.492 nan 8.150 nan 0.000 0.443 15 L N -0.635 120.653 121.223 0.108 0.000 2.275 15 L HA -0.102 4.238 4.340 0.000 0.000 0.215 15 L C 2.927 179.899 176.870 0.170 0.000 1.119 15 L CA 0.650 55.603 54.840 0.189 0.000 0.790 15 L CB -0.589 41.565 42.059 0.159 0.000 0.919 15 L HN 0.426 nan 8.230 nan 0.000 0.443 16 A N 0.103 122.982 122.820 0.098 0.000 2.032 16 A HA -0.234 4.086 4.320 0.000 0.000 0.221 16 A C 0.896 178.574 177.584 0.157 0.000 1.165 16 A CA 2.154 54.254 52.037 0.105 0.000 0.645 16 A CB -0.396 18.630 19.000 0.043 0.000 0.807 16 A HN 0.491 nan 8.150 nan 0.000 0.453 17 D N -3.101 117.358 120.400 0.099 0.000 2.837 17 D HA 0.249 4.889 4.640 0.000 0.000 0.340 17 D C 0.589 176.889 176.300 0.000 0.000 1.451 17 D CA -0.078 53.959 54.000 0.061 0.000 0.798 17 D CB 0.565 41.383 40.800 0.030 0.000 1.169 17 D HN 0.390 nan 8.370 nan 0.000 0.449 18 K N -0.640 119.750 120.400 -0.018 0.000 2.550 18 K HA 0.128 4.448 4.320 0.000 0.000 0.205 18 K C -0.056 176.287 176.600 -0.428 0.000 1.429 18 K CA 0.141 56.302 56.287 -0.210 0.000 0.997 18 K CB 0.772 33.134 32.500 -0.229 0.000 1.328 18 K HN 0.052 nan 8.250 nan 0.000 0.546 19 Y N -0.742 119.608 120.300 0.082 0.000 2.675 19 Y HA 0.376 4.926 4.550 0.000 0.000 0.248 19 Y C -0.588 175.414 175.900 0.169 0.000 1.161 19 Y CA -0.622 57.532 58.100 0.089 0.000 1.203 19 Y CB 0.968 39.473 38.460 0.075 0.000 1.262 19 Y HN -0.090 nan 8.280 nan 0.000 0.544 20 F N -0.717 119.277 119.950 0.073 0.000 2.654 20 F HA 0.667 5.194 4.527 0.000 0.000 0.308 20 F C 0.340 176.146 175.800 0.010 0.000 1.108 20 F CA -0.136 57.890 58.000 0.044 0.000 0.957 20 F CB 1.696 40.723 39.000 0.044 0.000 1.309 20 F HN -0.171 nan 8.300 nan 0.000 0.446 21 A N 2.429 125.029 122.820 -0.367 0.000 3.471 21 A HA -0.195 4.125 4.320 0.000 0.000 0.215 21 A C 0.529 178.007 177.584 -0.178 0.000 0.771 21 A CA 1.064 52.998 52.037 -0.171 0.000 1.954 21 A CB -1.303 17.732 19.000 0.059 0.000 0.794 21 A HN 0.667 nan 8.150 nan 0.000 0.652 22 K N -1.579 118.727 120.400 -0.156 0.000 2.585 22 K HA 0.430 4.750 4.320 0.000 0.000 0.210 22 K C 1.158 177.687 176.600 -0.118 0.000 1.294 22 K CA 0.420 56.637 56.287 -0.116 0.000 1.025 22 K CB 0.486 32.941 32.500 -0.073 0.000 1.076 22 K HN 0.301 nan 8.250 nan 0.000 0.613 23 R N 0.433 120.844 120.500 -0.148 0.000 2.102 23 R HA 0.328 4.668 4.340 0.000 0.000 0.208 23 R C 1.940 178.144 176.300 -0.160 0.000 1.131 23 R CA 1.313 57.349 56.100 -0.105 0.000 1.054 23 R CB -0.632 29.639 30.300 -0.048 0.000 0.954 23 R HN 0.147 nan 8.270 nan 0.000 0.465 24 A N 0.482 123.109 122.820 -0.321 0.000 1.930 24 A HA -0.066 4.254 4.320 0.000 0.000 0.217 24 A C 0.650 178.052 177.584 -0.303 0.000 1.175 24 A CA 0.905 52.689 52.037 -0.422 0.000 0.627 24 A CB -0.248 18.111 19.000 -1.068 0.000 0.815 24 A HN 0.187 nan 8.150 nan 0.000 0.443 25 E N -0.540 119.493 120.200 -0.278 0.000 2.001 25 E HA 0.447 4.797 4.350 0.000 0.000 0.279 25 E C -0.499 176.031 176.600 -0.117 0.000 1.045 25 E CA -0.117 56.176 56.400 -0.177 0.000 0.833 25 E CB 0.601 30.213 29.700 -0.148 0.000 1.077 25 E HN 0.192 nan 8.360 nan 0.000 0.397 26 L N 4.345 125.513 121.223 -0.091 0.000 4.743 26 L HA 0.139 4.479 4.340 0.000 0.000 0.479 26 L C 0.537 177.377 176.870 -0.049 0.000 0.994 26 L CA 0.285 55.086 54.840 -0.065 0.000 1.804 26 L CB -0.210 41.808 42.059 -0.069 0.000 1.587 26 L HN 0.414 nan 8.230 nan 0.000 0.582 27 K N 0.715 121.086 120.400 -0.049 0.000 2.044 27 K HA 0.507 4.827 4.320 0.000 0.000 0.204 27 K C 1.241 177.836 176.600 -0.010 0.000 1.049 27 K CA 0.765 57.032 56.287 -0.034 0.000 0.945 27 K CB -0.115 32.363 32.500 -0.036 0.000 0.724 27 K HN 0.383 nan 8.250 nan 0.000 0.440 28 A N 1.231 124.047 122.820 -0.007 0.000 6.319 28 A HA -0.275 4.045 4.320 0.000 0.000 0.281 28 A C 1.341 178.936 177.584 0.019 0.000 2.002 28 A CA 1.167 53.209 52.037 0.008 0.000 0.752 28 A CB -1.664 17.346 19.000 0.018 0.000 1.139 28 A HN 0.469 nan 8.150 nan 0.000 0.391 29 I N -1.633 118.954 120.570 0.029 0.000 2.068 29 I HA -0.253 3.917 4.170 0.000 0.000 0.238 29 I C 2.036 178.183 176.117 0.049 0.000 1.046 29 I CA 2.772 64.093 61.300 0.034 0.000 1.306 29 I CB -0.731 37.288 38.000 0.033 0.000 1.023 29 I HN 0.949 nan 8.210 nan 0.000 0.399 30 I N -0.698 119.919 120.570 0.078 0.000 3.434 30 I HA -0.007 4.163 4.170 0.000 0.000 0.308 30 I C 0.530 176.702 176.117 0.093 0.000 1.269 30 I CA 0.749 62.124 61.300 0.126 0.000 1.265 30 I CB -0.665 37.467 38.000 0.220 0.000 1.005 30 I HN 0.275 nan 8.210 nan 0.000 0.554 31 S N -0.832 114.896 115.700 0.047 0.000 2.927 31 S HA 0.189 4.659 4.470 0.000 0.000 0.246 31 S C -0.283 174.326 174.600 0.014 0.000 0.907 31 S CA -0.561 57.651 58.200 0.019 0.000 1.326 31 S CB 0.342 63.538 63.200 -0.006 0.000 1.216 31 S HN 0.488 nan 8.310 nan 0.000 0.652 32 D N 0.634 121.047 120.400 0.021 0.000 3.035 32 D HA 0.311 4.951 4.640 0.000 0.000 0.248 32 D C 1.360 177.672 176.300 0.020 0.000 1.260 32 D CA -0.182 53.827 54.000 0.015 0.000 1.058 32 D CB 0.151 40.958 40.800 0.011 0.000 1.262 32 D HN 0.032 nan 8.370 nan 0.000 0.633 33 V N -1.510 118.414 119.914 0.017 0.000 3.590 33 V HA 0.195 4.315 4.120 0.000 0.000 0.265 33 V C 1.242 177.347 176.094 0.018 0.000 1.239 33 V CA 0.561 62.871 62.300 0.017 0.000 1.117 33 V CB -0.254 31.577 31.823 0.014 0.000 0.818 33 V HN 0.251 nan 8.190 nan 0.000 0.451 34 N N 1.700 120.412 118.700 0.019 0.000 2.109 34 N HA 0.188 4.928 4.740 0.000 0.000 0.188 34 N C 0.731 176.255 175.510 0.024 0.000 1.034 34 N CA 1.728 54.789 53.050 0.018 0.000 0.846 34 N CB 0.319 38.817 38.487 0.018 0.000 1.010 34 N HN 0.704 nan 8.380 nan 0.000 0.425 41 W N 4.126 125.425 121.300 -0.002 0.000 3.698 41 W HA 0.261 4.921 4.660 0.000 0.000 0.315 41 W C -0.112 176.406 176.519 -0.001 0.000 1.129 41 W CA -0.847 56.497 57.345 -0.002 0.000 1.299 41 W CB 0.679 30.137 29.460 -0.003 0.000 1.181 41 W HN 0.656 nan 8.180 nan 0.000 0.423 42 N N 3.490 122.146 118.700 -0.073 0.000 2.381 42 N HA -0.083 4.657 4.740 0.000 0.000 0.182 42 N C 1.748 177.067 175.510 -0.318 0.000 1.025 42 N CA 2.067 55.028 53.050 -0.148 0.000 0.888 42 N CB 0.201 38.671 38.487 -0.030 0.000 0.965 42 N HN 0.517 nan 8.380 nan 0.000 0.438 43 A N 0.458 122.867 122.820 -0.684 0.000 1.844 43 A HA -0.201 4.119 4.320 0.000 0.000 0.214 43 A C 2.393 179.619 177.584 -0.598 0.000 1.217 43 A CA 3.009 54.591 52.037 -0.758 0.000 0.644 43 A CB -1.544 16.721 19.000 -1.226 0.000 0.850 43 A HN 0.255 nan 8.150 nan 0.000 0.456 44 V N -1.515 117.938 119.914 -0.768 0.000 2.277 44 V HA -0.311 3.809 4.120 0.000 0.000 0.253 44 V C 2.312 178.262 176.094 -0.240 0.000 1.067 44 V CA 2.465 64.519 62.300 -0.409 0.000 1.047 44 V CB -1.518 30.122 31.823 -0.305 0.000 0.649 44 V HN 0.503 nan 8.190 nan 0.000 0.447 45 L N 2.317 123.411 121.223 -0.215 0.000 1.933 45 L HA -0.225 4.115 4.340 0.000 0.000 0.220 45 L C 2.814 179.623 176.870 -0.101 0.000 1.078 45 L CA 3.120 57.890 54.840 -0.116 0.000 0.773 45 L CB -1.209 40.797 42.059 -0.089 0.000 0.890 45 L HN 0.698 nan 8.230 nan 0.000 0.434 46 K N -0.565 119.768 120.400 -0.111 0.000 2.442 46 K HA -0.159 4.161 4.320 0.000 0.000 0.199 46 K C 1.515 178.071 176.600 -0.074 0.000 1.044 46 K CA 1.751 57.991 56.287 -0.080 0.000 0.941 46 K CB -0.517 31.938 32.500 -0.075 0.000 0.759 46 K HN 0.519 nan 8.250 nan 0.000 0.472 47 L N 0.316 121.482 121.223 -0.095 0.000 2.640 47 L HA 0.151 4.491 4.340 0.000 0.000 0.230 47 L C 1.590 178.423 176.870 -0.062 0.000 1.123 47 L CA 0.048 54.841 54.840 -0.078 0.000 0.900 47 L CB 0.175 42.176 42.059 -0.096 0.000 1.146 47 L HN 0.188 nan 8.230 nan 0.000 0.484 48 Q N -0.754 119.009 119.800 -0.061 0.000 2.189 48 Q HA 0.039 4.379 4.340 0.000 0.000 0.223 48 Q C 1.659 177.646 176.000 -0.023 0.000 0.828 48 Q CA 0.403 56.178 55.803 -0.046 0.000 0.967 48 Q CB 0.886 29.588 28.738 -0.059 0.000 1.139 48 Q HN 0.461 nan 8.270 nan 0.000 0.497 49 T N -2.080 112.462 114.554 -0.020 0.000 3.051 49 T HA -0.002 4.348 4.350 0.000 0.000 0.255 49 T C 1.677 176.382 174.700 0.008 0.000 1.085 49 T CA -0.012 62.089 62.100 0.002 0.000 1.109 49 T CB 0.077 68.944 68.868 -0.003 0.000 0.921 49 T HN 0.106 nan 8.240 nan 0.000 0.488 50 L N 2.893 124.113 121.223 -0.005 0.000 1.990 50 L HA 0.195 4.535 4.340 0.000 0.000 0.213 50 L C -1.507 175.372 176.870 0.015 0.000 1.072 50 L CA 1.506 56.344 54.840 -0.003 0.000 0.755 50 L CB -1.349 40.700 42.059 -0.017 0.000 0.889 50 L HN 0.270 nan 8.230 nan 0.000 0.432 51 P HA 0.175 nan 4.420 nan 0.000 0.282 51 P C -0.209 177.152 177.300 0.103 0.000 1.249 51 P CA -0.220 62.916 63.100 0.061 0.000 0.806 51 P CB 1.812 33.554 31.700 0.070 0.000 0.984 52 R N 1.067 121.632 120.500 0.109 0.000 2.493 52 R HA 0.017 4.357 4.340 0.000 0.000 0.177 52 R C 0.050 176.405 176.300 0.092 0.000 0.861 52 R CA 0.938 57.103 56.100 0.110 0.000 1.083 52 R CB -0.204 30.117 30.300 0.034 0.000 1.328 52 R HN 0.692 nan 8.270 nan 0.000 0.615 53 D N 0.367 120.793 120.400 0.044 0.000 3.229 53 D HA -0.308 4.332 4.640 0.000 0.000 0.210 53 D C -0.289 175.946 176.300 -0.109 0.000 1.549 53 D CA 1.179 55.183 54.000 0.007 0.000 1.062 53 D CB -1.111 39.734 40.800 0.075 0.000 0.665 53 D HN 0.161 nan 8.370 nan 0.000 0.766 54 S N -1.031 114.583 115.700 -0.143 0.000 2.573 54 S HA 0.476 4.946 4.470 0.000 0.000 0.277 54 S C -0.727 173.441 174.600 -0.720 0.000 1.346 54 S CA 0.245 58.276 58.200 -0.281 0.000 1.034 54 S CB 0.098 63.208 63.200 -0.150 0.000 0.879 54 S HN 0.572 nan 8.310 nan 0.000 0.528 55 S N 3.191 118.510 115.700 -0.634 0.000 2.543 55 S HA 0.414 4.884 4.470 0.000 0.000 0.271 55 S C -2.224 172.159 174.600 -0.362 0.000 1.148 55 S CA -0.836 56.866 58.200 -0.830 0.000 0.914 55 S CB 2.172 65.032 63.200 -0.567 0.000 1.096 55 S HN 0.662 nan 8.310 nan 0.000 0.471 56 P HA 0.055 nan 4.420 nan 0.000 0.237 56 P C 0.637 177.901 177.300 -0.060 0.000 1.178 56 P CA 0.568 63.625 63.100 -0.072 0.000 0.766 56 P CB 0.152 31.866 31.700 0.024 0.000 0.876 57 S N -0.204 115.454 115.700 -0.071 0.000 2.558 57 S HA 0.139 4.609 4.470 0.000 0.000 0.217 57 S C 1.531 176.093 174.600 -0.063 0.000 0.975 57 S CA 0.081 58.256 58.200 -0.042 0.000 0.912 57 S CB -0.254 62.938 63.200 -0.014 0.000 0.776 57 S HN 0.260 nan 8.310 nan 0.000 0.526 58 R N 0.900 121.340 120.500 -0.100 0.000 2.359 58 R HA 0.247 4.587 4.340 0.000 0.000 0.231 58 R C -0.175 176.070 176.300 -0.091 0.000 0.913 58 R CA 0.179 56.221 56.100 -0.095 0.000 1.075 58 R CB 0.234 30.464 30.300 -0.117 0.000 1.087 58 R HN 0.386 nan 8.270 nan 0.000 0.515 59 Q N 0.672 120.421 119.800 -0.086 0.000 2.330 59 Q HA 0.361 4.701 4.340 0.000 0.000 0.269 59 Q C -0.836 175.116 176.000 -0.080 0.000 1.022 59 Q CA -0.882 54.871 55.803 -0.083 0.000 0.796 59 Q CB 2.322 31.014 28.738 -0.077 0.000 1.271 59 Q HN -0.109 nan 8.270 nan 0.000 0.450 60 R N 0.690 121.129 120.500 -0.102 0.000 2.528 60 R HA 0.196 4.536 4.340 0.000 0.000 0.271 60 R C 0.649 176.850 176.300 -0.166 0.000 1.056 60 R CA -0.066 55.954 56.100 -0.133 0.000 1.117 60 R CB 0.385 30.585 30.300 -0.167 0.000 1.085 60 R HN 0.653 nan 8.270 nan 0.000 0.530 61 N N 1.289 119.855 118.700 -0.223 0.000 2.142 61 N HA -0.061 4.679 4.740 0.000 0.000 0.186 61 N C -0.598 174.675 175.510 -0.395 0.000 1.023 61 N CA 0.526 53.437 53.050 -0.232 0.000 0.852 61 N CB 0.063 38.460 38.487 -0.149 0.000 0.998 61 N HN 0.187 nan 8.380 nan 0.000 0.424 62 R N -0.380 119.698 120.500 -0.704 0.000 1.052 62 R HA -0.177 4.163 4.340 0.000 0.000 0.427 62 R C -0.688 175.236 176.300 -0.627 0.000 1.365 62 R CA -0.202 55.519 56.100 -0.631 0.000 1.346 62 R CB -1.784 28.350 30.300 -0.277 0.000 3.713 62 R HN 0.388 nan 8.270 nan 0.000 0.503 63 C N 2.228 121.355 119.300 -0.289 0.000 2.652 63 C HA 0.319 4.779 4.460 0.000 0.000 0.412 63 C C 1.634 176.657 174.990 0.054 0.000 1.294 63 C CA -0.211 58.881 59.018 0.124 0.000 2.127 63 C CB 0.008 27.863 27.740 0.192 0.000 2.691 63 C HN 0.682 nan 8.230 nan 0.000 0.615 64 R N 1.832 122.392 120.500 0.099 0.000 2.468 64 R HA 0.163 4.503 4.340 0.000 0.000 0.280 64 R C 0.640 176.969 176.300 0.049 0.000 0.963 64 R CA 0.223 56.357 56.100 0.057 0.000 1.083 64 R CB 0.146 30.490 30.300 0.075 0.000 1.200 64 R HN 0.756 nan 8.270 nan 0.000 0.541 65 Q N -1.412 118.421 119.800 0.055 0.000 1.936 65 Q HA 0.157 4.497 4.340 0.000 0.000 0.196 65 Q C -0.086 175.939 176.000 0.041 0.000 0.792 65 Q CA 0.120 55.950 55.803 0.045 0.000 0.972 65 Q CB 1.804 30.572 28.738 0.050 0.000 1.235 65 Q HN 0.095 nan 8.270 nan 0.000 0.419 66 T N -2.571 112.005 114.554 0.036 0.000 3.631 66 T HA 0.212 4.562 4.350 0.000 0.000 0.264 66 T C 0.924 175.622 174.700 -0.004 0.000 0.974 66 T CA 0.342 62.456 62.100 0.023 0.000 1.143 66 T CB 0.621 69.513 68.868 0.040 0.000 1.149 66 T HN 0.217 nan 8.240 nan 0.000 0.410 67 G N 3.266 112.053 108.800 -0.022 0.000 2.142 67 G HA2 -0.222 3.738 3.960 0.000 0.000 0.225 67 G HA3 -0.222 3.738 3.960 0.000 0.000 0.225 67 G C -0.041 174.805 174.900 -0.089 0.000 1.015 67 G CA 0.183 45.239 45.100 -0.073 0.000 0.716 67 G HN 0.834 nan 8.290 nan 0.000 0.508 68 R N -0.618 119.846 120.500 -0.060 0.000 2.573 68 R HA 0.781 5.121 4.340 0.000 0.000 0.272 68 R C -1.597 174.636 176.300 -0.112 0.000 1.009 68 R CA -1.317 54.732 56.100 -0.086 0.000 1.059 68 R CB 1.647 31.930 30.300 -0.027 0.000 1.112 68 R HN 0.056 nan 8.270 nan 0.000 0.517 69 P HA 0.067 nan 4.420 nan 0.000 0.252 69 P C -0.564 176.771 177.300 0.059 0.000 1.211 69 P CA 0.311 63.330 63.100 -0.136 0.000 0.824 69 P CB 0.263 31.843 31.700 -0.199 0.000 1.077 70 H N 0.508 119.618 119.070 0.068 0.000 2.819 70 H HA 0.376 4.932 4.556 0.000 0.000 0.303 70 H C 1.287 176.682 175.328 0.111 0.000 1.058 70 H CA 0.271 56.365 56.048 0.076 0.000 1.471 70 H CB 0.006 29.795 29.762 0.046 0.000 1.480 70 H HN 0.137 nan 8.280 nan 0.000 0.517 71 G N 3.126 112.067 108.800 0.234 0.000 2.137 71 G HA2 -0.301 3.659 3.960 0.000 0.000 0.237 71 G HA3 -0.301 3.659 3.960 0.000 0.000 0.237 71 G C -0.027 174.973 174.900 0.166 0.000 1.002 71 G CA -0.363 44.832 45.100 0.158 0.000 0.702 71 G HN 0.526 nan 8.290 nan 0.000 0.515 72 F N 0.520 120.514 119.950 0.073 0.000 2.506 72 F HA 0.609 5.136 4.527 -0.000 0.000 0.351 72 F C 0.621 176.461 175.800 0.067 0.000 1.136 72 F CA -0.413 57.625 58.000 0.063 0.000 1.298 72 F CB 0.508 39.534 39.000 0.043 0.000 1.145 72 F HN 0.047 nan 8.300 nan 0.000 0.593 73 L N 7.744 128.364 121.223 -1.005 0.000 2.415 73 L HA 0.385 4.725 4.340 0.000 0.000 0.268 73 L C 1.030 177.258 176.870 -1.069 0.000 0.984 73 L CA -0.706 53.739 54.840 -0.657 0.000 0.853 73 L CB 1.715 43.685 42.059 -0.148 0.000 1.215 73 L HN 0.688 nan 8.230 nan 0.000 0.419 74 R N 1.403 121.512 120.500 -0.652 0.000 2.134 74 R HA -0.225 4.115 4.340 0.000 0.000 0.248 74 R C 1.616 177.724 176.300 -0.320 0.000 1.143 74 R CA 1.842 57.769 56.100 -0.288 0.000 0.957 74 R CB -0.181 30.072 30.300 -0.078 0.000 0.867 74 R HN 0.519 nan 8.270 nan 0.000 0.441 75 K N -0.597 119.526 120.400 -0.462 0.000 2.218 75 K HA -0.172 4.148 4.320 0.000 0.000 0.205 75 K C 1.190 177.104 176.600 -1.143 0.000 1.046 75 K CA 1.442 57.264 56.287 -0.774 0.000 0.933 75 K CB -0.052 31.822 32.500 -1.044 0.000 0.728 75 K HN 0.235 nan 8.250 nan 0.000 0.454 76 F N -1.648 118.217 119.950 -0.141 0.000 2.767 76 F HA 0.283 4.810 4.527 0.000 0.000 0.323 76 F C 1.305 177.065 175.800 -0.067 0.000 1.091 76 F CA 0.031 57.976 58.000 -0.091 0.000 1.192 76 F CB 0.938 39.883 39.000 -0.092 0.000 1.056 76 F HN 0.092 nan 8.300 nan 0.000 0.571 77 G N 1.271 110.042 108.800 -0.049 0.000 2.162 77 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 77 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 77 G C -0.098 174.976 174.900 0.289 0.000 0.976 77 G CA 0.525 45.700 45.100 0.125 0.000 0.655 77 G HN 0.308 nan 8.290 nan 0.000 0.533 78 L N 0.022 121.324 121.223 0.133 0.000 2.341 78 L HA 0.737 5.077 4.340 0.000 0.000 0.254 78 L C 0.952 177.867 176.870 0.076 0.000 1.040 78 L CA -0.598 54.383 54.840 0.236 0.000 0.837 78 L CB 1.999 44.146 42.059 0.147 0.000 1.425 78 L HN 0.277 nan 8.230 nan 0.000 0.414 79 S N -0.564 115.262 115.700 0.211 0.000 2.686 79 S HA 0.367 4.837 4.470 0.000 0.000 0.270 79 S C 0.897 175.542 174.600 0.075 0.000 1.194 79 S CA -0.521 57.794 58.200 0.192 0.000 0.990 79 S CB 1.272 64.601 63.200 0.215 0.000 1.029 79 S HN 0.729 nan 8.310 nan 0.000 0.560 80 R N -0.092 120.451 120.500 0.072 0.000 2.358 80 R HA -0.197 4.143 4.340 0.000 0.000 0.215 80 R C 1.951 178.256 176.300 0.008 0.000 1.059 80 R CA 2.434 58.555 56.100 0.035 0.000 0.817 80 R CB -0.953 29.375 30.300 0.047 0.000 0.823 80 R HN 0.728 nan 8.270 nan 0.000 0.424 81 I N 1.368 121.948 120.570 0.016 0.000 2.181 81 I HA -0.278 3.892 4.170 0.000 0.000 0.247 81 I C 1.633 177.749 176.117 -0.002 0.000 1.081 81 I CA 1.579 62.882 61.300 0.005 0.000 1.340 81 I CB -1.250 36.760 38.000 0.016 0.000 1.036 81 I HN 0.305 nan 8.210 nan 0.000 0.417 82 K N 0.688 121.098 120.400 0.017 0.000 2.743 82 K HA 0.146 4.466 4.320 0.000 0.000 0.219 82 K C 1.333 177.923 176.600 -0.016 0.000 1.003 82 K CA 0.117 56.412 56.287 0.014 0.000 1.156 82 K CB -0.200 32.331 32.500 0.052 0.000 0.932 82 K HN 0.249 nan 8.250 nan 0.000 0.490 83 V N -0.833 119.042 119.914 -0.065 0.000 3.134 83 V HA 0.034 4.154 4.120 0.000 0.000 0.222 83 V C 2.246 178.245 176.094 -0.159 0.000 1.247 83 V CA 0.009 62.207 62.300 -0.170 0.000 1.281 83 V CB -0.019 31.655 31.823 -0.248 0.000 1.169 83 V HN 0.180 nan 8.190 nan 0.000 0.512 84 R N 0.938 121.369 120.500 -0.114 0.000 2.094 84 R HA -0.228 4.113 4.340 0.000 0.000 0.239 84 R C 2.057 178.317 176.300 -0.067 0.000 1.137 84 R CA 2.512 58.559 56.100 -0.089 0.000 0.943 84 R CB -0.509 29.756 30.300 -0.057 0.000 0.850 84 R HN 0.679 nan 8.270 nan 0.000 0.433 85 E N -0.023 120.149 120.200 -0.047 0.000 2.082 85 E HA -0.289 4.061 4.350 0.000 0.000 0.215 85 E C 1.992 178.567 176.600 -0.041 0.000 1.048 85 E CA 2.365 58.745 56.400 -0.034 0.000 0.869 85 E CB -0.410 29.277 29.700 -0.021 0.000 0.773 85 E HN 0.515 nan 8.360 nan 0.000 0.466 86 A N 1.206 123.994 122.820 -0.053 0.000 1.845 86 A HA -0.140 4.180 4.320 0.000 0.000 0.215 86 A C 2.465 180.011 177.584 -0.063 0.000 1.195 86 A CA 2.135 54.140 52.037 -0.053 0.000 0.616 86 A CB -1.103 17.860 19.000 -0.062 0.000 0.832 86 A HN 0.336 nan 8.150 nan 0.000 0.443 87 A N -0.884 121.878 122.820 -0.097 0.000 1.948 87 A HA -0.211 4.109 4.320 0.000 0.000 0.220 87 A C 2.284 179.828 177.584 -0.067 0.000 1.177 87 A CA 2.070 54.045 52.037 -0.104 0.000 0.636 87 A CB -0.568 18.340 19.000 -0.154 0.000 0.815 87 A HN 0.570 nan 8.150 nan 0.000 0.449 88 M N -1.521 118.047 119.600 -0.054 0.000 2.156 88 M HA -0.097 4.383 4.480 0.000 0.000 0.264 88 M C 2.261 178.544 176.300 -0.028 0.000 1.067 88 M CA 1.338 56.616 55.300 -0.037 0.000 1.131 88 M CB -0.253 32.329 32.600 -0.030 0.000 1.368 88 M HN 0.357 nan 8.290 nan 0.000 0.416 89 R N 0.140 120.624 120.500 -0.027 0.000 2.237 89 R HA -0.008 4.332 4.340 0.000 0.000 0.219 89 R C 0.885 177.175 176.300 -0.018 0.000 1.080 89 R CA 0.748 56.836 56.100 -0.020 0.000 0.995 89 R CB -0.293 29.996 30.300 -0.017 0.000 0.875 89 R HN 0.607 nan 8.270 nan 0.000 0.462 90 G N 1.335 110.121 108.800 -0.022 0.000 2.255 90 G HA2 -0.234 3.726 3.960 0.000 0.000 0.239 90 G HA3 -0.234 3.726 3.960 0.000 0.000 0.239 90 G C 0.158 175.049 174.900 -0.015 0.000 1.083 90 G CA 0.066 45.155 45.100 -0.018 0.000 0.826 90 G HN 0.454 nan 8.290 nan 0.000 0.493 91 E N -0.942 119.246 120.200 -0.020 0.000 2.415 91 E HA 0.246 4.596 4.350 0.000 0.000 0.197 91 E C 0.975 177.569 176.600 -0.011 0.000 1.007 91 E CA 0.323 56.715 56.400 -0.014 0.000 0.890 91 E CB 0.766 30.458 29.700 -0.015 0.000 0.891 91 E HN 0.651 nan 8.360 nan 0.000 0.496 92 I N 3.273 123.833 120.570 -0.018 0.000 2.436 92 I HA 0.236 4.406 4.170 0.000 0.000 0.289 92 I C -2.332 173.784 176.117 -0.002 0.000 1.010 92 I CA -2.636 58.657 61.300 -0.012 0.000 1.098 92 I CB 1.700 39.677 38.000 -0.039 0.000 1.266 92 I HN -0.205 nan 8.210 nan 0.000 0.434 93 P HA 0.093 nan 4.420 nan 0.000 0.267 93 P C 0.801 178.111 177.300 0.017 0.000 1.209 93 P CA 0.515 63.623 63.100 0.014 0.000 0.763 93 P CB 0.872 32.583 31.700 0.019 0.000 0.816 94 G N 2.567 111.375 108.800 0.014 0.000 2.245 94 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 94 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 94 G C 0.138 175.046 174.900 0.012 0.000 0.985 94 G CA -0.014 45.097 45.100 0.018 0.000 0.625 94 G HN 0.521 nan 8.290 nan 0.000 0.536 95 L N 0.950 122.173 121.223 -0.001 0.000 2.453 95 L HA 0.503 4.843 4.340 0.000 0.000 0.272 95 L C 0.842 177.704 176.870 -0.015 0.000 1.182 95 L CA 0.479 55.308 54.840 -0.018 0.000 0.858 95 L CB 0.692 42.713 42.059 -0.063 0.000 1.120 95 L HN 0.559 nan 8.230 nan 0.000 0.474 96 K N 1.459 121.854 120.400 -0.008 0.000 2.548 96 K HA 0.536 4.856 4.320 0.000 0.000 0.282 96 K C -1.393 175.211 176.600 0.007 0.000 1.006 96 K CA -1.304 54.987 56.287 0.007 0.000 0.892 96 K CB 1.594 34.113 32.500 0.033 0.000 1.499 96 K HN 0.033 nan 8.250 nan 0.000 0.433 97 K N 0.950 121.360 120.400 0.018 0.000 2.270 97 K HA 0.369 4.689 4.320 0.000 0.000 0.276 97 K C -0.629 175.999 176.600 0.046 0.000 1.023 97 K CA 0.021 56.321 56.287 0.021 0.000 0.955 97 K CB 1.023 33.535 32.500 0.021 0.000 0.975 97 K HN 0.735 nan 8.250 nan 0.000 0.471 98 A N 2.824 125.668 122.820 0.040 0.000 2.520 98 A HA 0.294 4.614 4.320 0.000 0.000 0.245 98 A C 0.062 177.705 177.584 0.098 0.000 1.072 98 A CA 0.420 52.496 52.037 0.065 0.000 0.761 98 A CB 0.037 19.060 19.000 0.038 0.000 1.004 98 A HN 0.766 nan 8.150 nan 0.000 0.499 99 S N 0.253 116.060 115.700 0.179 0.000 2.631 99 S HA 0.098 4.568 4.470 0.000 0.000 0.248 99 S C -0.273 174.468 174.600 0.234 0.000 0.949 99 S CA -0.526 57.775 58.200 0.169 0.000 1.470 99 S CB -0.238 63.043 63.200 0.135 0.000 1.248 99 S HN 0.730 nan 8.310 nan 0.000 0.662 100 W N 0.000 121.300 121.300 -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 57.345 57.345 -0.000 0.000 1.226 100 W CB 0.000 29.461 29.460 0.001 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535