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 1zcp_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CACAKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.312 176.300 0.021 0.000 2.045 2 D CA 0.000 54.013 54.000 0.022 0.000 0.868 2 D CB 0.000 40.806 40.800 0.011 0.000 0.688 3 K N 0.288 120.694 120.400 0.011 0.000 2.400 3 K HA 0.602 4.930 4.320 0.014 0.000 0.194 3 K C 0.943 177.537 176.600 -0.010 0.000 1.033 3 K CA 0.432 56.721 56.287 0.003 0.000 1.021 3 K CB -0.385 32.117 32.500 0.004 0.000 0.808 3 K HN 0.708 nan 8.250 nan 0.000 0.505 4 I N 2.638 123.198 120.570 -0.017 0.000 2.352 4 I HA 0.213 4.391 4.170 0.014 0.000 0.290 4 I C -0.300 175.768 176.117 -0.081 0.000 1.036 4 I CA -0.820 60.434 61.300 -0.076 0.000 1.336 4 I CB 1.232 39.155 38.000 -0.129 0.000 1.407 4 I HN 0.118 nan 8.210 nan 0.000 0.497 5 I N 6.631 127.136 120.570 -0.108 0.000 2.396 5 I HA 0.103 4.282 4.170 0.014 0.000 0.289 5 I C 0.149 176.173 176.117 -0.155 0.000 1.056 5 I CA -0.211 61.048 61.300 -0.070 0.000 1.365 5 I CB 0.073 38.038 38.000 -0.060 0.000 1.407 5 I HN 0.465 nan 8.210 nan 0.000 0.509 6 H N 6.234 125.308 119.070 0.006 0.000 2.594 6 H HA 0.476 5.041 4.556 0.015 0.000 0.304 6 H C -0.033 175.309 175.328 0.025 0.000 1.068 6 H CA -0.275 55.792 56.048 0.033 0.000 1.308 6 H CB 0.901 30.695 29.762 0.053 0.000 1.409 6 H HN 0.400 nan 8.280 nan 0.000 0.460 7 L N 2.087 123.358 121.223 0.081 0.000 2.431 7 L HA 0.564 4.913 4.340 0.014 0.000 0.260 7 L C 0.704 177.623 176.870 0.082 0.000 1.098 7 L CA -0.824 54.059 54.840 0.072 0.000 0.800 7 L CB 1.083 43.188 42.059 0.076 0.000 1.210 7 L HN 0.617 nan 8.230 nan 0.000 0.465 8 T N -4.951 109.653 114.554 0.083 0.000 2.901 8 T HA 0.254 4.613 4.350 0.014 0.000 0.293 8 T C 0.276 175.028 174.700 0.087 0.000 1.084 8 T CA -0.760 61.376 62.100 0.061 0.000 1.008 8 T CB 1.789 70.686 68.868 0.048 0.000 1.170 8 T HN 0.458 nan 8.240 nan 0.000 0.509 9 D N 0.272 120.704 120.400 0.052 0.000 2.228 9 D HA -0.135 4.513 4.640 0.014 0.000 0.203 9 D C 1.409 177.772 176.300 0.105 0.000 0.988 9 D CA 1.240 55.273 54.000 0.054 0.000 0.864 9 D CB 0.037 40.851 40.800 0.023 0.000 0.928 9 D HN 0.736 nan 8.370 nan 0.000 0.469 10 D N -0.124 120.329 120.400 0.088 0.000 2.240 10 D HA -0.068 4.581 4.640 0.014 0.000 0.206 10 D C 1.721 178.079 176.300 0.096 0.000 0.963 10 D CA 0.757 54.809 54.000 0.086 0.000 0.863 10 D CB 0.300 41.132 40.800 0.053 0.000 0.973 10 D HN 0.148 nan 8.370 nan 0.000 0.501 11 S N -0.644 115.110 115.700 0.092 0.000 2.561 11 S HA -0.054 4.425 4.470 0.014 0.000 0.225 11 S C 1.844 176.478 174.600 0.057 0.000 0.977 11 S CA -0.288 57.946 58.200 0.057 0.000 0.926 11 S CB -0.686 62.535 63.200 0.035 0.000 0.769 11 S HN 0.176 nan 8.310 nan 0.000 0.533 12 F N 3.341 123.275 119.950 -0.026 0.000 2.095 12 F HA -0.142 4.393 4.527 0.013 0.000 0.298 12 F C 2.280 178.044 175.800 -0.061 0.000 1.104 12 F CA 2.026 59.997 58.000 -0.050 0.000 1.232 12 F CB -0.489 38.512 39.000 0.001 0.000 0.987 12 F HN 0.251 nan 8.300 nan 0.000 0.475 13 D N -0.741 119.710 120.400 0.085 0.000 2.084 13 D HA -0.170 4.479 4.640 0.014 0.000 0.194 13 D C 2.045 178.288 176.300 -0.093 0.000 0.990 13 D CA 2.103 56.106 54.000 0.004 0.000 0.826 13 D CB -0.294 40.548 40.800 0.070 0.000 0.971 13 D HN 0.285 nan 8.370 nan 0.000 0.453 14 T N 0.904 115.423 114.554 -0.060 0.000 2.674 14 T HA -0.140 4.218 4.350 0.014 0.000 0.265 14 T C 1.272 175.897 174.700 -0.125 0.000 1.039 14 T CA 1.559 63.617 62.100 -0.070 0.000 1.150 14 T CB -0.332 68.515 68.868 -0.036 0.000 0.864 14 T HN 0.159 nan 8.240 nan 0.000 0.427 15 D N 0.168 120.470 120.400 -0.162 0.000 2.312 15 D HA 0.039 4.687 4.640 0.014 0.000 0.211 15 D C 1.756 177.859 176.300 -0.327 0.000 0.964 15 D CA 0.502 54.382 54.000 -0.201 0.000 0.877 15 D CB 0.191 40.892 40.800 -0.167 0.000 0.924 15 D HN 0.309 nan 8.370 nan 0.000 0.515 16 V N -0.458 119.151 119.914 -0.508 0.000 3.102 16 V HA 0.049 4.177 4.120 0.014 0.000 0.225 16 V C 2.225 178.013 176.094 -0.510 0.000 1.301 16 V CA -0.042 61.851 62.300 -0.679 0.000 1.308 16 V CB 0.044 31.042 31.823 -1.374 0.000 1.129 16 V HN 0.009 nan 8.190 nan 0.000 0.502 17 L N 1.048 122.000 121.223 -0.453 0.000 2.275 17 L HA -0.062 4.286 4.340 0.014 0.000 0.215 17 L C 2.643 179.462 176.870 -0.085 0.000 1.119 17 L CA 1.907 56.638 54.840 -0.180 0.000 0.790 17 L CB -0.687 41.340 42.059 -0.054 0.000 0.919 17 L HN 0.501 nan 8.230 nan 0.000 0.443 18 K N 0.390 120.726 120.400 -0.107 0.000 2.352 18 K HA 0.467 4.795 4.320 0.014 0.000 0.194 18 K C 1.021 177.587 176.600 -0.056 0.000 1.038 18 K CA 0.566 56.818 56.287 -0.058 0.000 1.023 18 K CB -0.309 32.160 32.500 -0.050 0.000 0.840 18 K HN 0.266 nan 8.250 nan 0.000 0.519 19 A N 1.997 124.765 122.820 -0.086 0.000 2.520 19 A HA 0.320 4.648 4.320 0.014 0.000 0.245 19 A C 0.284 177.850 177.584 -0.030 0.000 1.072 19 A CA 0.033 52.032 52.037 -0.064 0.000 0.761 19 A CB 0.180 19.126 19.000 -0.090 0.000 1.004 19 A HN 0.372 nan 8.150 nan 0.000 0.499 20 D N 1.940 122.330 120.400 -0.018 0.000 2.277 20 D HA 0.066 4.715 4.640 0.014 0.000 0.208 20 D C 1.402 177.705 176.300 0.004 0.000 0.962 20 D CA 1.550 55.549 54.000 -0.003 0.000 0.865 20 D CB 0.065 40.863 40.800 -0.003 0.000 0.939 20 D HN 0.657 nan 8.370 nan 0.000 0.510 21 G N -0.376 108.424 108.800 0.000 0.000 2.773 21 G HA2 0.553 4.521 3.960 0.014 0.000 0.186 21 G HA3 0.553 4.521 3.960 0.014 0.000 0.186 21 G C -0.644 174.269 174.900 0.021 0.000 1.411 21 G CA 0.014 45.119 45.100 0.009 0.000 1.054 21 G HN 0.185 nan 8.290 nan 0.000 0.579 22 A N -0.690 122.144 122.820 0.023 0.000 2.301 22 A HA 0.719 5.047 4.320 0.014 0.000 0.312 22 A C -0.639 176.967 177.584 0.038 0.000 1.182 22 A CA -0.394 51.665 52.037 0.036 0.000 0.826 22 A CB 0.337 19.349 19.000 0.020 0.000 1.134 22 A HN 0.456 nan 8.150 nan 0.000 0.501 23 I N 2.467 123.083 120.570 0.075 0.000 2.499 23 I HA 0.290 4.468 4.170 0.014 0.000 0.288 23 I C -1.090 175.111 176.117 0.141 0.000 1.048 23 I CA -0.661 60.676 61.300 0.061 0.000 1.062 23 I CB 1.998 39.988 38.000 -0.015 0.000 1.238 23 I HN 0.555 nan 8.210 nan 0.000 0.426 24 L N 8.299 129.577 121.223 0.091 0.000 2.272 24 L HA 0.609 4.957 4.340 0.014 0.000 0.289 24 L C -0.808 176.130 176.870 0.113 0.000 1.032 24 L CA -0.312 54.606 54.840 0.130 0.000 0.810 24 L CB 1.524 43.629 42.059 0.076 0.000 1.205 24 L HN 0.326 nan 8.230 nan 0.000 0.422 25 V N 3.923 123.959 119.914 0.204 0.000 2.384 25 V HA 0.368 4.497 4.120 0.014 0.000 0.287 25 V C -0.708 175.454 176.094 0.112 0.000 1.020 25 V CA -0.693 61.675 62.300 0.113 0.000 0.850 25 V CB 1.488 33.434 31.823 0.204 0.000 0.987 25 V HN 0.747 nan 8.190 nan 0.000 0.436 26 D N 3.730 124.134 120.400 0.006 0.000 2.359 26 D HA 0.399 5.047 4.640 0.014 0.000 0.230 26 D C -0.742 175.624 176.300 0.111 0.000 1.118 26 D CA -0.188 53.861 54.000 0.083 0.000 0.844 26 D CB 0.568 41.369 40.800 0.003 0.000 1.059 26 D HN 0.315 nan 8.370 nan 0.000 0.493 27 F N 5.325 125.385 119.950 0.184 0.000 2.421 27 F HA 0.368 4.902 4.527 0.013 0.000 0.358 27 F C 0.174 176.123 175.800 0.247 0.000 1.115 27 F CA -0.376 57.736 58.000 0.185 0.000 1.160 27 F CB 0.498 39.559 39.000 0.102 0.000 1.123 27 F HN 0.331 nan 8.300 nan 0.000 0.508 28 W N 2.752 124.094 121.300 0.070 0.000 3.038 28 W HA 0.894 5.563 4.660 0.014 0.000 0.347 28 W C -1.968 174.506 176.519 -0.076 0.000 1.219 28 W CA -1.989 55.367 57.345 0.018 0.000 1.142 28 W CB 1.273 30.725 29.460 -0.013 0.000 1.484 28 W HN 0.654 nan 8.180 nan 0.000 0.586 29 A N -0.648 122.050 122.820 -0.202 0.000 2.605 29 A HA 0.537 4.866 4.320 0.014 0.000 0.294 29 A C 0.231 177.678 177.584 -0.228 0.000 1.062 29 A CA 0.187 51.810 52.037 -0.690 0.000 0.682 29 A CB 0.753 19.200 19.000 -0.923 0.000 1.278 29 A HN 1.252 nan 8.150 nan 0.000 0.410 30 E N 0.575 120.566 120.200 -0.348 0.000 2.268 30 E HA -0.125 4.233 4.350 0.014 0.000 0.195 30 E C 1.344 177.989 176.600 0.076 0.000 0.995 30 E CA 1.709 58.098 56.400 -0.019 0.000 0.836 30 E CB -0.703 28.976 29.700 -0.036 0.000 0.763 30 E HN 0.750 nan 8.360 nan 0.000 0.491 31 W N -0.154 121.163 121.300 0.029 0.000 2.302 31 W HA -0.088 4.580 4.660 0.013 0.000 0.320 31 W C 1.638 178.184 176.519 0.044 0.000 1.241 31 W CA 0.389 57.748 57.345 0.024 0.000 1.264 31 W CB -1.478 27.984 29.460 0.003 0.000 1.154 31 W HN 0.379 nan 8.180 nan 0.000 0.483 32 C N 2.134 121.625 119.300 0.318 0.000 2.158 32 C HA 0.716 5.185 4.460 0.014 0.000 0.350 32 C C 0.681 175.775 174.990 0.172 0.000 1.064 32 C CA -0.982 58.165 59.018 0.215 0.000 1.507 32 C CB -1.900 25.967 27.740 0.211 0.000 1.934 32 C HN 0.154 nan 8.230 nan 0.000 0.479 33 A N 5.840 128.744 122.820 0.139 0.000 2.302 33 A HA 0.574 4.902 4.320 0.014 0.000 0.295 33 A C 0.298 177.932 177.584 0.082 0.000 1.235 33 A CA -0.170 51.934 52.037 0.111 0.000 0.876 33 A CB -0.127 18.930 19.000 0.095 0.000 1.133 33 A HN 0.923 nan 8.150 nan 0.000 0.533 34 C N 1.531 120.874 119.300 0.072 0.000 2.354 34 C HA 0.773 5.242 4.460 0.014 0.000 0.381 34 C C 1.354 176.361 174.990 0.027 0.000 1.240 34 C CA -0.266 58.779 59.018 0.046 0.000 2.089 34 C CB 0.988 28.752 27.740 0.040 0.000 2.234 34 C HN 1.054 nan 8.230 nan 0.000 0.544 35 A N 0.908 123.738 122.820 0.017 0.000 2.587 35 A HA 0.406 4.734 4.320 0.014 0.000 0.235 35 A C 1.453 179.036 177.584 -0.001 0.000 1.044 35 A CA 0.892 52.934 52.037 0.009 0.000 0.754 35 A CB -0.214 18.789 19.000 0.005 0.000 0.968 35 A HN 1.222 nan 8.150 nan 0.000 0.509 36 K N 1.884 122.283 120.400 -0.000 0.000 2.113 36 K HA -0.087 4.241 4.320 0.014 0.000 0.208 36 K C 2.303 178.893 176.600 -0.017 0.000 1.047 36 K CA 3.277 59.559 56.287 -0.008 0.000 0.928 36 K CB -1.511 30.987 32.500 -0.003 0.000 0.716 36 K HN 1.698 nan 8.250 nan 0.000 0.446 37 M N 0.650 120.242 119.600 -0.013 0.000 2.460 37 M HA 0.353 4.841 4.480 0.014 0.000 0.263 37 M C 2.795 179.081 176.300 -0.023 0.000 1.071 37 M CA 2.062 57.353 55.300 -0.015 0.000 1.096 37 M CB -1.506 31.089 32.600 -0.008 0.000 1.408 37 M HN 0.838 nan 8.290 nan 0.000 0.463 38 I N -0.561 119.993 120.570 -0.027 0.000 2.761 38 I HA 0.421 4.599 4.170 0.014 0.000 0.261 38 I C 2.674 178.754 176.117 -0.063 0.000 1.198 38 I CA 1.927 63.205 61.300 -0.037 0.000 1.482 38 I CB -1.862 36.120 38.000 -0.031 0.000 1.100 38 I HN 0.739 nan 8.210 nan 0.000 0.445 39 A N 1.505 124.281 122.820 -0.074 0.000 1.858 39 A HA -0.066 4.262 4.320 0.014 0.000 0.216 39 A C 1.028 178.555 177.584 -0.094 0.000 1.190 39 A CA 1.776 53.747 52.037 -0.111 0.000 0.617 39 A CB -1.748 17.187 19.000 -0.109 0.000 0.827 39 A HN 0.584 nan 8.150 nan 0.000 0.443 40 P HA -0.044 nan 4.420 nan 0.000 0.229 40 P C 1.514 178.793 177.300 -0.036 0.000 1.160 40 P CA 0.684 63.756 63.100 -0.046 0.000 0.777 40 P CB -0.134 31.548 31.700 -0.031 0.000 0.814 41 I N -0.149 120.399 120.570 -0.037 0.000 2.127 41 I HA -0.249 3.930 4.170 0.014 0.000 0.241 41 I C 2.585 178.685 176.117 -0.028 0.000 1.075 41 I CA 1.424 62.709 61.300 -0.024 0.000 1.334 41 I CB -0.640 37.344 38.000 -0.025 0.000 1.040 41 I HN -0.107 nan 8.210 nan 0.000 0.405 42 L N 0.280 121.471 121.223 -0.053 0.000 2.131 42 L HA -0.250 4.099 4.340 0.014 0.000 0.210 42 L C 1.946 178.787 176.870 -0.047 0.000 1.092 42 L CA 1.397 56.200 54.840 -0.061 0.000 0.759 42 L CB -0.616 41.383 42.059 -0.101 0.000 0.903 42 L HN 0.261 nan 8.230 nan 0.000 0.435 43 D N -0.271 120.102 120.400 -0.045 0.000 2.117 43 D HA -0.173 4.476 4.640 0.014 0.000 0.198 43 D C 2.094 178.394 176.300 -0.000 0.000 0.982 43 D CA 0.992 54.976 54.000 -0.028 0.000 0.828 43 D CB 0.013 40.795 40.800 -0.029 0.000 0.967 43 D HN 0.317 nan 8.370 nan 0.000 0.464 44 E N 0.020 120.225 120.200 0.007 0.000 2.110 44 E HA -0.132 4.227 4.350 0.014 0.000 0.193 44 E C 1.882 178.525 176.600 0.070 0.000 0.988 44 E CA 0.487 56.905 56.400 0.031 0.000 0.804 44 E CB 0.096 29.813 29.700 0.029 0.000 0.745 44 E HN 0.277 nan 8.360 nan 0.000 0.458 45 I N 1.008 121.619 120.570 0.068 0.000 2.252 45 I HA -0.178 4.000 4.170 0.014 0.000 0.245 45 I C 2.519 178.725 176.117 0.148 0.000 1.102 45 I CA 0.955 62.329 61.300 0.123 0.000 1.385 45 I CB -1.387 36.605 38.000 -0.014 0.000 1.064 45 I HN 0.014 nan 8.210 nan 0.000 0.414 46 A N 0.545 123.401 122.820 0.061 0.000 1.986 46 A HA -0.280 4.049 4.320 0.014 0.000 0.220 46 A C 2.199 179.828 177.584 0.075 0.000 1.171 46 A CA 2.178 54.247 52.037 0.053 0.000 0.640 46 A CB -0.698 18.306 19.000 0.008 0.000 0.811 46 A HN 0.533 nan 8.150 nan 0.000 0.451 47 D N -0.603 119.838 120.400 0.069 0.000 2.085 47 D HA -0.142 4.506 4.640 0.014 0.000 0.199 47 D C 1.784 178.115 176.300 0.052 0.000 0.981 47 D CA 1.417 55.446 54.000 0.048 0.000 0.834 47 D CB -0.198 40.621 40.800 0.031 0.000 0.992 47 D HN 0.601 nan 8.370 nan 0.000 0.457 48 E N -0.831 119.420 120.200 0.085 0.000 2.118 48 E HA -0.202 4.157 4.350 0.014 0.000 0.195 48 E C 1.443 177.948 176.600 -0.157 0.000 0.992 48 E CA 0.924 57.319 56.400 -0.010 0.000 0.804 48 E CB -0.140 29.588 29.700 0.047 0.000 0.741 48 E HN 0.494 nan 8.360 nan 0.000 0.458 49 Y N 1.162 121.457 120.300 -0.008 0.000 2.468 49 Y HA 0.068 4.624 4.550 0.010 0.000 0.268 49 Y C 0.806 176.698 175.900 -0.012 0.000 1.177 49 Y CA -0.338 57.756 58.100 -0.010 0.000 1.265 49 Y CB -0.136 38.319 38.460 -0.009 0.000 1.103 49 Y HN 0.039 nan 8.280 nan 0.000 0.522 50 Q N -0.293 119.549 119.800 0.070 0.000 2.428 50 Q HA 0.332 4.680 4.340 0.014 0.000 0.276 50 Q C 1.217 177.223 176.000 0.011 0.000 1.059 50 Q CA 0.812 56.637 55.803 0.037 0.000 0.923 50 Q CB 0.667 29.415 28.738 0.016 0.000 1.283 50 Q HN 0.454 nan 8.270 nan 0.000 0.447 51 G N 0.830 109.636 108.800 0.009 0.000 2.258 51 G HA2 -0.328 3.640 3.960 0.014 0.000 0.233 51 G HA3 -0.328 3.640 3.960 0.014 0.000 0.233 51 G C 0.706 175.609 174.900 0.006 0.000 1.006 51 G CA 0.606 45.704 45.100 -0.003 0.000 0.620 51 G HN 1.040 nan 8.290 nan 0.000 0.511 52 K N -1.708 118.709 120.400 0.029 0.000 2.603 52 K HA 0.813 5.142 4.320 0.014 0.000 0.216 52 K C 0.091 176.729 176.600 0.063 0.000 1.562 52 K CA 1.202 57.514 56.287 0.042 0.000 1.012 52 K CB 0.657 33.186 32.500 0.047 0.000 1.280 52 K HN 1.632 nan 8.250 nan 0.000 0.620 53 L N 0.059 121.330 121.223 0.080 0.000 2.466 53 L HA 0.764 5.112 4.340 0.014 0.000 0.258 53 L C -1.608 175.290 176.870 0.047 0.000 0.973 53 L CA -0.097 54.786 54.840 0.071 0.000 0.826 53 L CB 2.596 44.720 42.059 0.108 0.000 1.372 53 L HN 0.022 nan 8.230 nan 0.000 0.409 54 T N 2.903 117.469 114.554 0.019 0.000 2.809 54 T HA 0.624 4.982 4.350 0.014 0.000 0.284 54 T C -0.935 173.757 174.700 -0.014 0.000 0.992 54 T CA -0.363 61.736 62.100 -0.002 0.000 0.957 54 T CB 1.487 70.341 68.868 -0.023 0.000 0.942 54 T HN 0.379 nan 8.240 nan 0.000 0.439 55 V N 2.851 122.750 119.914 -0.025 0.000 2.439 55 V HA 0.835 4.963 4.120 0.014 0.000 0.282 55 V C 0.247 176.288 176.094 -0.088 0.000 1.039 55 V CA -0.571 61.700 62.300 -0.047 0.000 0.913 55 V CB 1.118 32.910 31.823 -0.051 0.000 0.983 55 V HN 1.081 nan 8.190 nan 0.000 0.460 56 A N 5.093 127.852 122.820 -0.102 0.000 2.498 56 A HA 0.867 5.195 4.320 0.014 0.000 0.298 56 A C -0.788 176.691 177.584 -0.176 0.000 1.075 56 A CA -0.901 51.044 52.037 -0.153 0.000 0.714 56 A CB 1.741 20.666 19.000 -0.125 0.000 1.299 56 A HN 0.757 nan 8.150 nan 0.000 0.407 57 K N 0.535 120.788 120.400 -0.245 0.000 2.316 57 K HA 0.687 5.016 4.320 0.014 0.000 0.251 57 K C -1.662 174.955 176.600 0.028 0.000 0.934 57 K CA -0.445 55.767 56.287 -0.125 0.000 0.802 57 K CB 2.648 34.997 32.500 -0.252 0.000 1.171 57 K HN 0.550 nan 8.250 nan 0.000 0.426 58 L N 2.875 124.138 121.223 0.066 0.000 2.415 58 L HA 0.308 4.656 4.340 0.014 0.000 0.268 58 L C -0.956 175.801 176.870 -0.189 0.000 0.984 58 L CA -0.658 54.131 54.840 -0.085 0.000 0.853 58 L CB 1.230 43.044 42.059 -0.408 0.000 1.215 58 L HN 0.635 nan 8.230 nan 0.000 0.419 59 N N 5.348 123.846 118.700 -0.337 0.000 2.416 59 N HA 0.041 4.789 4.740 0.014 0.000 0.265 59 N C 1.155 176.361 175.510 -0.506 0.000 1.195 59 N CA -0.085 52.413 53.050 -0.921 0.000 0.943 59 N CB 0.982 38.946 38.487 -0.872 0.000 1.115 59 N HN 0.840 nan 8.380 nan 0.000 0.481 60 I N 0.588 120.897 120.570 -0.435 0.000 3.176 60 I HA -0.019 4.160 4.170 0.014 0.000 0.275 60 I C 1.004 176.992 176.117 -0.215 0.000 1.298 60 I CA 0.857 62.052 61.300 -0.175 0.000 1.445 60 I CB 0.007 38.024 38.000 0.029 0.000 1.075 60 I HN 0.292 nan 8.210 nan 0.000 0.482 61 D N 0.678 120.778 120.400 -0.499 0.000 2.240 61 D HA -0.109 4.540 4.640 0.014 0.000 0.206 61 D C 2.130 178.315 176.300 -0.191 0.000 0.963 61 D CA 0.865 54.627 54.000 -0.397 0.000 0.863 61 D CB 0.322 40.623 40.800 -0.831 0.000 0.973 61 D HN 0.312 nan 8.370 nan 0.000 0.501 62 Q N -0.584 119.074 119.800 -0.237 0.000 2.402 62 Q HA 0.232 4.581 4.340 0.014 0.000 0.206 62 Q C 0.029 175.980 176.000 -0.081 0.000 0.919 62 Q CA 0.241 55.963 55.803 -0.135 0.000 0.923 62 Q CB 0.082 28.732 28.738 -0.146 0.000 1.048 62 Q HN 0.431 nan 8.270 nan 0.000 0.515 63 N N 0.798 119.443 118.700 -0.091 0.000 2.752 63 N HA 0.163 4.912 4.740 0.014 0.000 0.260 63 N C -2.562 172.939 175.510 -0.015 0.000 1.562 63 N CA -0.988 52.038 53.050 -0.041 0.000 0.788 63 N CB 1.754 40.216 38.487 -0.041 0.000 1.192 63 N HN 0.232 nan 8.380 nan 0.000 0.503 64 P HA 0.045 nan 4.420 nan 0.000 0.245 64 P C 1.268 178.590 177.300 0.037 0.000 1.212 64 P CA 0.396 63.523 63.100 0.046 0.000 0.774 64 P CB 0.313 32.055 31.700 0.069 0.000 0.999 65 G N 0.364 109.175 108.800 0.019 0.000 2.408 65 G HA2 -0.142 3.826 3.960 0.014 0.000 0.215 65 G HA3 -0.142 3.826 3.960 0.014 0.000 0.215 65 G C 1.365 176.264 174.900 -0.002 0.000 1.156 65 G CA 0.967 46.072 45.100 0.009 0.000 0.793 65 G HN 0.189 nan 8.290 nan 0.000 0.535 66 T N 1.869 116.417 114.554 -0.011 0.000 2.732 66 T HA 0.104 4.462 4.350 0.014 0.000 0.261 66 T C 2.859 177.590 174.700 0.052 0.000 1.040 66 T CA 1.360 63.434 62.100 -0.045 0.000 1.145 66 T CB -0.561 68.172 68.868 -0.225 0.000 0.866 66 T HN 0.332 nan 8.240 nan 0.000 0.427 67 A N 2.641 125.519 122.820 0.096 0.000 1.896 67 A HA -0.152 4.176 4.320 0.014 0.000 0.220 67 A C 0.236 177.787 177.584 -0.055 0.000 1.206 67 A CA 1.983 53.976 52.037 -0.072 0.000 0.647 67 A CB -1.888 17.105 19.000 -0.013 0.000 0.828 67 A HN 0.394 nan 8.150 nan 0.000 0.455 68 P HA -0.090 nan 4.420 nan 0.000 0.219 68 P C 1.562 178.823 177.300 -0.065 0.000 1.146 68 P CA 2.410 65.489 63.100 -0.035 0.000 0.808 68 P CB -0.169 31.517 31.700 -0.022 0.000 0.779 69 K N -1.422 118.925 120.400 -0.088 0.000 2.439 69 K HA -0.100 4.229 4.320 0.014 0.000 0.197 69 K C 1.033 177.362 176.600 -0.452 0.000 1.041 69 K CA 1.211 57.354 56.287 -0.239 0.000 0.970 69 K CB -1.630 30.708 32.500 -0.270 0.000 0.773 69 K HN 0.302 nan 8.250 nan 0.000 0.479 70 Y N -0.614 119.643 120.300 -0.071 0.000 2.660 70 Y HA 0.367 4.925 4.550 0.014 0.000 0.254 70 Y C 1.557 177.393 175.900 -0.107 0.000 1.176 70 Y CA -0.541 57.516 58.100 -0.072 0.000 1.195 70 Y CB 0.472 38.880 38.460 -0.086 0.000 1.190 70 Y HN 0.293 nan 8.280 nan 0.000 0.535 71 G N 1.433 110.222 108.800 -0.019 0.000 2.283 71 G HA2 -0.332 3.636 3.960 0.014 0.000 0.280 71 G HA3 -0.332 3.636 3.960 0.014 0.000 0.280 71 G C 0.106 174.980 174.900 -0.043 0.000 1.029 71 G CA 0.126 45.207 45.100 -0.030 0.000 0.840 71 G HN 0.428 nan 8.290 nan 0.000 0.505 72 I N -0.519 120.004 120.570 -0.078 0.000 2.517 72 I HA 0.216 4.394 4.170 0.014 0.000 0.285 72 I C 1.623 177.710 176.117 -0.051 0.000 1.106 72 I CA 0.093 61.329 61.300 -0.106 0.000 1.402 72 I CB 0.821 38.676 38.000 -0.241 0.000 1.399 72 I HN 0.183 nan 8.210 nan 0.000 0.535 73 R N 3.854 124.336 120.500 -0.030 0.000 2.369 73 R HA 0.249 4.597 4.340 0.014 0.000 0.210 73 R C 0.635 176.940 176.300 0.009 0.000 0.881 73 R CA -0.207 55.887 56.100 -0.010 0.000 1.031 73 R CB 0.864 31.155 30.300 -0.014 0.000 1.184 73 R HN 0.724 nan 8.270 nan 0.000 0.581 74 G N 1.679 110.485 108.800 0.009 0.000 2.482 74 G HA2 0.632 4.600 3.960 0.014 0.000 0.317 74 G HA3 0.632 4.600 3.960 0.014 0.000 0.317 74 G C -0.660 174.273 174.900 0.055 0.000 1.241 74 G CA -0.588 44.531 45.100 0.031 0.000 0.967 74 G HN 0.140 nan 8.290 nan 0.000 0.482 75 I N -0.574 120.051 120.570 0.091 0.000 2.969 75 I HA 0.729 4.907 4.170 0.014 0.000 0.307 75 I C -2.468 173.723 176.117 0.122 0.000 1.149 75 I CA -2.737 58.641 61.300 0.129 0.000 1.008 75 I CB 2.699 40.811 38.000 0.187 0.000 1.232 75 I HN 0.320 nan 8.210 nan 0.000 0.435 76 P HA 0.283 nan 4.420 nan 0.000 0.274 76 P C -0.719 176.651 177.300 0.116 0.000 1.231 76 P CA 0.056 63.253 63.100 0.161 0.000 0.790 76 P CB 1.351 33.144 31.700 0.154 0.000 0.951 77 T N 1.818 116.472 114.554 0.166 0.000 2.876 77 T HA 0.476 4.835 4.350 0.014 0.000 0.289 77 T C -0.357 174.450 174.700 0.178 0.000 1.014 77 T CA -0.489 61.678 62.100 0.111 0.000 0.986 77 T CB 0.736 69.635 68.868 0.051 0.000 1.021 77 T HN 0.220 nan 8.240 nan 0.000 0.458 78 L N 3.681 124.938 121.223 0.058 0.000 2.305 78 L HA 0.536 4.884 4.340 0.014 0.000 0.284 78 L C -1.134 175.799 176.870 0.104 0.000 1.013 78 L CA -0.957 53.930 54.840 0.078 0.000 0.819 78 L CB 1.289 43.298 42.059 -0.084 0.000 1.227 78 L HN 0.316 nan 8.230 nan 0.000 0.417 79 L N 4.788 126.147 121.223 0.226 0.000 2.294 79 L HA 0.389 4.737 4.340 0.014 0.000 0.283 79 L C -0.452 176.494 176.870 0.126 0.000 1.015 79 L CA -0.279 54.630 54.840 0.116 0.000 0.831 79 L CB 1.558 43.713 42.059 0.160 0.000 1.217 79 L HN 0.360 nan 8.230 nan 0.000 0.420 80 L N 5.022 126.290 121.223 0.075 0.000 2.261 80 L HA 0.495 4.844 4.340 0.014 0.000 0.289 80 L C -0.969 175.845 176.870 -0.093 0.000 1.059 80 L CA 0.360 55.244 54.840 0.073 0.000 0.816 80 L CB -0.047 42.036 42.059 0.040 0.000 1.191 80 L HN 0.254 nan 8.230 nan 0.000 0.431 81 F N 4.538 124.502 119.950 0.024 0.000 2.399 81 F HA 0.521 5.058 4.527 0.017 0.000 0.334 81 F C 0.455 176.249 175.800 -0.010 0.000 1.097 81 F CA -0.299 57.704 58.000 0.005 0.000 1.076 81 F CB 1.291 40.273 39.000 -0.029 0.000 1.162 81 F HN 0.320 nan 8.300 nan 0.000 0.495 82 K N 2.177 122.679 120.400 0.170 0.000 2.579 82 K HA 0.186 4.515 4.320 0.014 0.000 0.250 82 K C -0.413 176.246 176.600 0.098 0.000 0.952 82 K CA -0.699 55.644 56.287 0.094 0.000 0.857 82 K CB 1.305 33.828 32.500 0.038 0.000 1.123 82 K HN 0.652 nan 8.250 nan 0.000 0.433 83 N N 1.989 120.733 118.700 0.074 0.000 2.714 83 N HA -0.238 4.511 4.740 0.014 0.000 0.250 83 N C 0.454 176.010 175.510 0.077 0.000 1.117 83 N CA 1.742 54.825 53.050 0.055 0.000 0.719 83 N CB -0.950 37.563 38.487 0.044 0.000 1.081 83 N HN 1.058 nan 8.380 nan 0.000 0.557 84 G N -2.361 106.509 108.800 0.116 0.000 2.194 84 G HA2 -0.247 3.721 3.960 0.014 0.000 0.236 84 G HA3 -0.247 3.721 3.960 0.014 0.000 0.236 84 G C -0.480 174.605 174.900 0.309 0.000 0.987 84 G CA 0.383 45.568 45.100 0.141 0.000 0.635 84 G HN 0.472 nan 8.290 nan 0.000 0.520 85 E N 0.241 120.616 120.200 0.293 0.000 2.222 85 E HA 0.531 4.890 4.350 0.014 0.000 0.267 85 E C 0.336 177.014 176.600 0.131 0.000 0.884 85 E CA -0.765 55.789 56.400 0.257 0.000 0.764 85 E CB 2.336 32.121 29.700 0.143 0.000 1.169 85 E HN 0.151 nan 8.360 nan 0.000 0.413 86 V N 2.364 122.262 119.914 -0.026 0.000 2.617 86 V HA -0.004 4.124 4.120 0.014 0.000 0.304 86 V C 1.107 177.125 176.094 -0.128 0.000 1.040 86 V CA 1.208 63.311 62.300 -0.329 0.000 1.149 86 V CB 0.818 32.471 31.823 -0.283 0.000 0.914 86 V HN 0.898 nan 8.190 nan 0.000 0.487 87 A N 3.939 126.678 122.820 -0.135 0.000 2.070 87 A HA 0.815 5.144 4.320 0.014 0.000 0.202 87 A C 0.786 178.346 177.584 -0.040 0.000 1.277 87 A CA 0.749 52.749 52.037 -0.062 0.000 0.872 87 A CB 0.371 19.338 19.000 -0.056 0.000 0.933 87 A HN 1.407 nan 8.150 nan 0.000 0.475 88 A N -1.205 121.599 122.820 -0.027 0.000 2.599 88 A HA 0.622 4.951 4.320 0.014 0.000 0.294 88 A C -0.438 177.254 177.584 0.181 0.000 1.055 88 A CA 0.257 52.346 52.037 0.087 0.000 0.683 88 A CB 0.284 19.352 19.000 0.114 0.000 1.278 88 A HN 1.094 nan 8.150 nan 0.000 0.412 89 T N -1.117 113.535 114.554 0.164 0.000 2.883 89 T HA 0.846 5.204 4.350 0.014 0.000 0.296 89 T C -0.856 173.790 174.700 -0.090 0.000 1.117 89 T CA -0.706 61.425 62.100 0.052 0.000 1.006 89 T CB 1.982 70.838 68.868 -0.020 0.000 1.191 89 T HN 1.240 nan 8.240 nan 0.000 0.508 90 K N 1.100 121.352 120.400 -0.246 0.000 2.565 90 K HA 0.600 4.928 4.320 0.014 0.000 0.251 90 K C -1.954 174.528 176.600 -0.197 0.000 0.956 90 K CA -0.667 55.429 56.287 -0.319 0.000 0.809 90 K CB 2.168 34.243 32.500 -0.708 0.000 1.267 90 K HN 0.612 nan 8.250 nan 0.000 0.438 91 V N 3.886 123.728 119.914 -0.120 0.000 2.407 91 V HA 0.899 5.028 4.120 0.014 0.000 0.278 91 V C 0.576 176.635 176.094 -0.058 0.000 1.037 91 V CA 0.763 63.024 62.300 -0.065 0.000 0.900 91 V CB 0.599 32.400 31.823 -0.037 0.000 0.983 91 V HN 1.032 nan 8.190 nan 0.000 0.459 92 G N 4.029 112.809 108.800 -0.033 0.000 2.354 92 G HA2 0.432 4.401 3.960 0.014 0.000 0.582 92 G HA3 0.432 4.401 3.960 0.014 0.000 0.582 92 G C -0.774 174.112 174.900 -0.024 0.000 1.316 92 G CA -0.313 44.774 45.100 -0.022 0.000 0.995 92 G HN 1.328 nan 8.290 nan 0.000 0.573 93 A N 0.436 123.247 122.820 -0.015 0.000 2.322 93 A HA 0.743 5.072 4.320 0.014 0.000 0.327 93 A C 0.427 177.993 177.584 -0.030 0.000 1.394 93 A CA -0.253 51.774 52.037 -0.017 0.000 0.921 93 A CB -0.303 18.697 19.000 0.000 0.000 1.153 93 A HN 1.748 nan 8.150 nan 0.000 0.523 94 L N 1.673 122.867 121.223 -0.048 0.000 2.379 94 L HA 0.756 5.105 4.340 0.014 0.000 0.269 94 L C 0.720 177.573 176.870 -0.027 0.000 1.084 94 L CA -0.696 54.117 54.840 -0.044 0.000 0.802 94 L CB 1.112 43.129 42.059 -0.070 0.000 1.175 94 L HN 0.581 nan 8.230 nan 0.000 0.448 95 S N 0.300 115.991 115.700 -0.015 0.000 2.614 95 S HA 0.138 4.617 4.470 0.014 0.000 0.265 95 S C 0.925 175.526 174.600 0.001 0.000 1.303 95 S CA -0.214 57.983 58.200 -0.006 0.000 1.000 95 S CB 1.207 64.408 63.200 0.001 0.000 0.935 95 S HN 0.886 nan 8.310 nan 0.000 0.551 96 K N 1.428 121.832 120.400 0.006 0.000 2.089 96 K HA -0.137 4.192 4.320 0.014 0.000 0.210 96 K C 2.033 178.651 176.600 0.031 0.000 1.048 96 K CA 1.801 58.098 56.287 0.017 0.000 0.926 96 K CB -1.226 31.288 32.500 0.023 0.000 0.714 96 K HN 0.832 nan 8.250 nan 0.000 0.448 97 G N 0.416 109.233 108.800 0.029 0.000 2.418 97 G HA2 -0.265 3.704 3.960 0.014 0.000 0.217 97 G HA3 -0.265 3.704 3.960 0.014 0.000 0.217 97 G C 1.262 176.188 174.900 0.043 0.000 1.158 97 G CA 0.712 45.835 45.100 0.037 0.000 0.771 97 G HN 0.445 nan 8.290 nan 0.000 0.545 98 Q N -0.690 119.129 119.800 0.033 0.000 2.172 98 Q HA 0.065 4.414 4.340 0.014 0.000 0.200 98 Q C 2.422 178.465 176.000 0.071 0.000 0.964 98 Q CA 0.535 56.362 55.803 0.041 0.000 0.855 98 Q CB -0.158 28.586 28.738 0.010 0.000 0.918 98 Q HN 0.393 nan 8.270 nan 0.000 0.444 99 L N 1.252 122.504 121.223 0.050 0.000 2.056 99 L HA -0.147 4.202 4.340 0.014 0.000 0.207 99 L C 1.855 178.766 176.870 0.068 0.000 1.078 99 L CA 1.822 56.704 54.840 0.070 0.000 0.749 99 L CB -0.175 41.889 42.059 0.007 0.000 0.901 99 L HN -0.022 nan 8.230 nan 0.000 0.433 100 K N -0.624 119.804 120.400 0.047 0.000 2.057 100 K HA -0.154 4.174 4.320 0.014 0.000 0.206 100 K C 1.951 178.599 176.600 0.079 0.000 1.050 100 K CA 1.635 57.962 56.287 0.067 0.000 0.935 100 K CB -0.130 32.450 32.500 0.134 0.000 0.715 100 K HN 0.442 nan 8.250 nan 0.000 0.439 101 E N 0.203 120.457 120.200 0.089 0.000 2.077 101 E HA -0.208 4.151 4.350 0.014 0.000 0.193 101 E C 1.864 178.528 176.600 0.106 0.000 0.989 101 E CA 1.135 57.587 56.400 0.086 0.000 0.800 101 E CB -0.195 29.554 29.700 0.082 0.000 0.746 101 E HN 0.281 nan 8.360 nan 0.000 0.452 102 F N 1.591 121.526 119.950 -0.025 0.000 2.069 102 F HA -0.231 4.298 4.527 0.005 0.000 0.298 102 F C 2.055 177.829 175.800 -0.044 0.000 1.113 102 F CA 1.287 59.266 58.000 -0.035 0.000 1.214 102 F CB -0.032 38.939 39.000 -0.048 0.000 0.978 102 F HN -0.092 nan 8.300 nan 0.000 0.474 103 L N 0.081 121.164 121.223 -0.234 0.000 2.027 103 L HA -0.208 4.140 4.340 0.014 0.000 0.206 103 L C 1.946 178.712 176.870 -0.175 0.000 1.074 103 L CA 1.352 55.977 54.840 -0.359 0.000 0.745 103 L CB -0.837 40.986 42.059 -0.393 0.000 0.898 103 L HN 0.097 nan 8.230 nan 0.000 0.433 104 D N 0.277 120.658 120.400 -0.031 0.000 2.310 104 D HA -0.103 4.546 4.640 0.014 0.000 0.212 104 D C 1.986 178.270 176.300 -0.025 0.000 0.965 104 D CA 1.184 55.201 54.000 0.028 0.000 0.879 104 D CB 0.075 40.921 40.800 0.075 0.000 0.921 104 D HN 0.309 nan 8.370 nan 0.000 0.510 105 A N 0.035 122.813 122.820 -0.070 0.000 2.178 105 A HA 0.018 4.346 4.320 0.014 0.000 0.211 105 A C 1.709 179.229 177.584 -0.107 0.000 1.157 105 A CA 0.458 52.457 52.037 -0.064 0.000 0.780 105 A CB 0.152 19.130 19.000 -0.036 0.000 0.828 105 A HN 0.066 nan 8.150 nan 0.000 0.476 106 N N -1.030 117.561 118.700 -0.182 0.000 2.257 106 N HA 0.184 4.932 4.740 0.014 0.000 0.200 106 N C 0.004 175.437 175.510 -0.128 0.000 1.163 106 N CA 0.001 52.938 53.050 -0.189 0.000 0.891 106 N CB 0.571 38.853 38.487 -0.341 0.000 1.067 106 N HN 0.195 nan 8.380 nan 0.000 0.497 107 L N 0.000 121.164 121.223 -0.098 0.000 2.949 107 L HA 0.000 4.348 4.340 0.014 0.000 0.249 107 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 107 L CB 0.000 42.065 42.059 0.010 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502