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 1nw2_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATMTLTDANF QQAIQGDKPV LVDFWAAWCG PCRMMAPVLE EFAEAHADKV DATA SEQUENCE TVAKLNVDEN PETTSQFGIM SIPTLILFKG GEPVKQLIGY QPKEQLEAQL DATA SEQUENCE ADVLQ 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 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N 0.794 115.335 114.554 -0.021 0.000 2.859 2 T HA 0.754 5.104 4.350 0.000 0.000 0.281 2 T C 0.320 175.007 174.700 -0.022 0.000 1.005 2 T CA -0.616 61.472 62.100 -0.021 0.000 1.025 2 T CB 0.754 69.603 68.868 -0.032 0.000 0.977 2 T HN 0.573 nan 8.240 nan 0.000 0.458 3 M N 2.238 121.827 119.600 -0.019 0.000 2.288 3 M HA 0.323 4.803 4.480 0.000 0.000 0.334 3 M C 0.160 176.458 176.300 -0.003 0.000 1.150 3 M CA -0.493 54.798 55.300 -0.015 0.000 1.118 3 M CB 1.200 33.785 32.600 -0.025 0.000 1.501 3 M HN 0.608 nan 8.290 nan 0.000 0.462 4 T N 3.509 118.070 114.554 0.011 0.000 2.749 4 T HA 0.569 4.920 4.350 0.000 0.000 0.287 4 T C -0.250 174.475 174.700 0.041 0.000 0.970 4 T CA -0.524 61.601 62.100 0.042 0.000 0.980 4 T CB 0.313 69.213 68.868 0.054 0.000 0.924 4 T HN 0.405 nan 8.240 nan 0.000 0.456 5 L N 3.449 124.706 121.223 0.057 0.000 2.344 5 L HA 0.736 5.077 4.340 0.000 0.000 0.272 5 L C 0.833 177.758 176.870 0.091 0.000 1.035 5 L CA -0.837 54.050 54.840 0.079 0.000 0.807 5 L CB 1.854 43.990 42.059 0.128 0.000 1.237 5 L HN 0.704 nan 8.230 nan 0.000 0.442 6 T N -4.067 110.550 114.554 0.105 0.000 2.865 6 T HA 0.265 4.615 4.350 0.000 0.000 0.294 6 T C 0.286 175.047 174.700 0.101 0.000 1.119 6 T CA -0.772 61.371 62.100 0.072 0.000 1.007 6 T CB 1.797 70.696 68.868 0.052 0.000 1.225 6 T HN 0.422 nan 8.240 nan 0.000 0.515 7 D N 0.457 120.890 120.400 0.055 0.000 2.182 7 D HA -0.053 4.588 4.640 0.000 0.000 0.201 7 D C 2.229 178.587 176.300 0.096 0.000 0.986 7 D CA 1.667 55.705 54.000 0.063 0.000 0.847 7 D CB -0.516 40.301 40.800 0.027 0.000 0.942 7 D HN 0.725 nan 8.370 nan 0.000 0.467 8 A N 1.509 124.372 122.820 0.072 0.000 1.873 8 A HA -0.187 4.134 4.320 0.000 0.000 0.215 8 A C 1.671 179.296 177.584 0.068 0.000 1.186 8 A CA 1.818 53.892 52.037 0.061 0.000 0.616 8 A CB -0.400 18.624 19.000 0.040 0.000 0.823 8 A HN 0.365 nan 8.150 nan 0.000 0.442 9 N N -1.929 116.816 118.700 0.074 0.000 2.203 9 N HA 0.089 4.829 4.740 0.000 0.000 0.207 9 N C 0.836 176.370 175.510 0.040 0.000 1.130 9 N CA -0.001 53.075 53.050 0.043 0.000 0.861 9 N CB -0.559 37.938 38.487 0.016 0.000 1.005 9 N HN 0.291 nan 8.380 nan 0.000 0.507 10 F N 1.736 121.664 119.950 -0.038 0.000 2.046 10 F HA -0.139 4.388 4.527 0.000 0.000 0.297 10 F C 2.244 177.990 175.800 -0.092 0.000 1.123 10 F CA 1.825 59.782 58.000 -0.072 0.000 1.199 10 F CB -0.105 38.875 39.000 -0.034 0.000 0.972 10 F HN -0.007 nan 8.300 nan 0.000 0.474 11 Q N 0.263 120.089 119.800 0.044 0.000 2.096 11 Q HA -0.305 4.035 4.340 0.000 0.000 0.204 11 Q C 2.240 178.150 176.000 -0.149 0.000 0.982 11 Q CA 2.014 57.784 55.803 -0.055 0.000 0.850 11 Q CB -0.886 27.898 28.738 0.077 0.000 0.901 11 Q HN 0.651 nan 8.270 nan 0.000 0.422 12 Q N -0.220 119.520 119.800 -0.100 0.000 2.135 12 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 12 Q C 1.832 177.741 176.000 -0.151 0.000 0.981 12 Q CA 1.709 57.456 55.803 -0.094 0.000 0.856 12 Q CB -0.035 28.670 28.738 -0.055 0.000 0.902 12 Q HN 0.376 nan 8.270 nan 0.000 0.425 13 A N 0.949 123.626 122.820 -0.238 0.000 1.843 13 A HA -0.101 4.220 4.320 0.000 0.000 0.213 13 A C 2.002 179.385 177.584 -0.335 0.000 1.202 13 A CA 1.255 53.129 52.037 -0.271 0.000 0.607 13 A CB -0.825 17.988 19.000 -0.312 0.000 0.847 13 A HN 0.640 nan 8.150 nan 0.000 0.445 14 I N -2.991 117.238 120.570 -0.568 0.000 2.830 14 I HA -0.147 4.023 4.170 0.000 0.000 0.263 14 I C 1.866 177.829 176.117 -0.256 0.000 1.230 14 I CA 1.478 62.456 61.300 -0.537 0.000 1.480 14 I CB -0.360 36.984 38.000 -1.093 0.000 1.095 14 I HN 0.296 nan 8.210 nan 0.000 0.455 15 Q N 1.844 121.527 119.800 -0.196 0.000 2.435 15 Q HA 0.149 4.489 4.340 0.000 0.000 0.207 15 Q C 1.444 177.414 176.000 -0.050 0.000 0.956 15 Q CA 0.628 56.381 55.803 -0.083 0.000 0.917 15 Q CB 0.278 28.981 28.738 -0.058 0.000 0.997 15 Q HN 0.754 nan 8.270 nan 0.000 0.497 16 G N 0.168 108.929 108.800 -0.066 0.000 2.630 16 G HA2 -0.035 3.925 3.960 0.000 0.000 0.223 16 G HA3 -0.035 3.925 3.960 0.000 0.000 0.223 16 G C 0.001 174.886 174.900 -0.025 0.000 1.434 16 G CA -0.024 45.051 45.100 -0.041 0.000 1.057 16 G HN 0.104 nan 8.290 nan 0.000 0.570 17 D N 0.149 120.536 120.400 -0.022 0.000 2.591 17 D HA -0.166 4.475 4.640 0.000 0.000 0.233 17 D C 1.501 177.797 176.300 -0.007 0.000 1.211 17 D CA 1.927 55.919 54.000 -0.014 0.000 1.027 17 D CB -0.137 40.653 40.800 -0.017 0.000 1.522 17 D HN 0.500 nan 8.370 nan 0.000 0.548 18 K N -0.084 120.310 120.400 -0.010 0.000 2.127 18 K HA 0.427 4.748 4.320 0.000 0.000 0.240 18 K C -2.531 174.073 176.600 0.007 0.000 1.024 18 K CA -1.511 54.775 56.287 -0.001 0.000 0.918 18 K CB 0.343 32.841 32.500 -0.004 0.000 1.108 18 K HN 0.004 nan 8.250 nan 0.000 0.485 19 P HA 0.027 nan 4.420 nan 0.000 0.270 19 P C -1.105 176.223 177.300 0.046 0.000 1.223 19 P CA -0.381 62.746 63.100 0.046 0.000 0.785 19 P CB 0.630 32.357 31.700 0.046 0.000 0.923 20 V N 2.938 122.905 119.914 0.088 0.000 2.577 20 V HA 0.296 4.416 4.120 0.000 0.000 0.303 20 V C -0.485 175.713 176.094 0.174 0.000 1.042 20 V CA -0.630 61.717 62.300 0.078 0.000 0.872 20 V CB 1.738 33.548 31.823 -0.021 0.000 0.998 20 V HN 0.320 nan 8.190 nan 0.000 0.423 21 L N 6.705 128.006 121.223 0.130 0.000 2.265 21 L HA 0.672 5.012 4.340 0.000 0.000 0.289 21 L C -0.464 176.492 176.870 0.142 0.000 1.033 21 L CA 0.128 55.055 54.840 0.146 0.000 0.814 21 L CB 1.448 43.583 42.059 0.128 0.000 1.203 21 L HN 0.474 nan 8.230 nan 0.000 0.423 22 V N 4.097 124.141 119.914 0.216 0.000 2.398 22 V HA 0.331 4.452 4.120 0.000 0.000 0.286 22 V C -0.519 175.651 176.094 0.126 0.000 1.026 22 V CA -0.667 61.718 62.300 0.141 0.000 0.868 22 V CB 1.545 33.494 31.823 0.209 0.000 0.982 22 V HN 0.733 nan 8.190 nan 0.000 0.443 23 D N 4.054 124.478 120.400 0.040 0.000 2.396 23 D HA 0.349 4.989 4.640 0.000 0.000 0.225 23 D C -0.771 175.617 176.300 0.147 0.000 1.121 23 D CA -0.241 53.827 54.000 0.113 0.000 0.853 23 D CB 0.405 41.231 40.800 0.044 0.000 1.043 23 D HN 0.256 nan 8.370 nan 0.000 0.500 24 F N 5.224 125.277 119.950 0.172 0.000 2.421 24 F HA 0.359 4.887 4.527 0.000 0.000 0.358 24 F C 0.267 176.161 175.800 0.157 0.000 1.115 24 F CA -0.585 57.501 58.000 0.143 0.000 1.160 24 F CB 0.405 39.441 39.000 0.060 0.000 1.123 24 F HN 0.317 nan 8.300 nan 0.000 0.508 25 W N 2.204 123.513 121.300 0.015 0.000 3.055 25 W HA 0.925 5.585 4.660 0.000 0.000 0.340 25 W C -1.729 174.667 176.519 -0.204 0.000 1.180 25 W CA -2.037 55.242 57.345 -0.108 0.000 1.077 25 W CB 1.232 30.629 29.460 -0.105 0.000 1.479 25 W HN 0.617 nan 8.180 nan 0.000 0.593 26 A N -0.390 122.209 122.820 -0.368 0.000 2.572 26 A HA 0.642 4.963 4.320 0.000 0.000 0.295 26 A C 0.440 177.781 177.584 -0.405 0.000 1.072 26 A CA -0.129 51.468 52.037 -0.733 0.000 0.691 26 A CB 1.109 19.364 19.000 -1.241 0.000 1.291 26 A HN 1.343 nan 8.150 nan 0.000 0.404 27 A N 0.705 123.358 122.820 -0.279 0.000 1.978 27 A HA -0.086 4.235 4.320 0.000 0.000 0.220 27 A C 1.549 179.188 177.584 0.092 0.000 1.170 27 A CA 1.963 54.028 52.037 0.047 0.000 0.636 27 A CB -0.729 18.326 19.000 0.092 0.000 0.810 27 A HN 1.419 nan 8.150 nan 0.000 0.448 28 W N -1.597 119.751 121.300 0.079 0.000 3.256 28 W HA 0.264 4.924 4.660 0.000 0.000 0.269 28 W C 0.587 177.156 176.519 0.083 0.000 1.310 28 W CA -0.542 56.843 57.345 0.067 0.000 1.673 28 W CB -1.692 27.790 29.460 0.038 0.000 1.115 28 W HN 0.284 nan 8.180 nan 0.000 0.686 29 C N 3.860 123.045 119.300 -0.191 0.000 2.634 29 C HA 0.368 4.828 4.460 0.000 0.000 0.418 29 C C 2.188 177.224 174.990 0.077 0.000 1.373 29 C CA 1.154 60.094 59.018 -0.130 0.000 1.756 29 C CB 0.250 27.856 27.740 -0.224 0.000 2.589 29 C HN 0.537 nan 8.230 nan 0.000 0.602 30 G N 6.032 114.908 108.800 0.127 0.000 2.505 30 G HA2 -0.041 3.920 3.960 0.000 0.000 0.214 30 G HA3 -0.041 3.920 3.960 0.000 0.000 0.214 30 G C -0.340 174.600 174.900 0.067 0.000 1.237 30 G CA 0.991 46.154 45.100 0.104 0.000 0.802 30 G HN 0.794 nan 8.290 nan 0.000 0.549 31 P HA 0.114 nan 4.420 nan 0.000 0.245 31 P C 1.378 178.766 177.300 0.146 0.000 1.212 31 P CA 0.205 63.369 63.100 0.107 0.000 0.774 31 P CB -0.124 31.691 31.700 0.191 0.000 0.999 32 C N 0.965 120.318 119.300 0.088 0.000 2.432 32 C HA -0.114 4.346 4.460 0.000 0.000 0.277 32 C C 3.053 178.044 174.990 0.001 0.000 1.249 32 C CA 1.155 60.202 59.018 0.048 0.000 1.725 32 C CB -1.483 26.290 27.740 0.055 0.000 2.028 32 C HN 0.362 nan 8.230 nan 0.000 0.477 33 R N 0.831 121.334 120.500 0.006 0.000 2.083 33 R HA -0.172 4.168 4.340 0.000 0.000 0.237 33 R C 1.950 178.253 176.300 0.006 0.000 1.137 33 R CA 2.008 58.096 56.100 -0.020 0.000 0.951 33 R CB -0.423 29.877 30.300 0.000 0.000 0.851 33 R HN 0.277 nan 8.270 nan 0.000 0.434 34 M N 0.417 120.046 119.600 0.049 0.000 2.213 34 M HA -0.086 4.394 4.480 0.000 0.000 0.263 34 M C 2.177 178.573 176.300 0.161 0.000 1.062 34 M CA 1.504 56.859 55.300 0.091 0.000 1.105 34 M CB -0.770 31.872 32.600 0.069 0.000 1.385 34 M HN 0.309 nan 8.290 nan 0.000 0.417 35 M N -0.711 118.982 119.600 0.155 0.000 2.492 35 M HA -0.004 4.476 4.480 0.000 0.000 0.262 35 M C 2.202 178.490 176.300 -0.021 0.000 1.090 35 M CA 0.672 56.010 55.300 0.063 0.000 1.110 35 M CB -0.334 32.270 32.600 0.008 0.000 1.407 35 M HN 0.292 nan 8.290 nan 0.000 0.470 36 A N 1.597 124.389 122.820 -0.046 0.000 1.873 36 A HA -0.150 4.170 4.320 0.000 0.000 0.218 36 A C -0.422 177.131 177.584 -0.051 0.000 1.193 36 A CA 1.761 53.744 52.037 -0.090 0.000 0.629 36 A CB -2.044 16.880 19.000 -0.128 0.000 0.826 36 A HN 0.322 nan 8.150 nan 0.000 0.447 37 P HA -0.040 nan 4.420 nan 0.000 0.221 37 P C 1.526 178.833 177.300 0.012 0.000 1.150 37 P CA 0.898 63.995 63.100 -0.006 0.000 0.800 37 P CB -0.073 31.629 31.700 0.004 0.000 0.787 38 V N -0.464 119.455 119.914 0.009 0.000 2.307 38 V HA -0.204 3.916 4.120 0.000 0.000 0.245 38 V C 2.405 178.520 176.094 0.035 0.000 1.045 38 V CA 1.578 63.885 62.300 0.011 0.000 1.024 38 V CB -1.119 30.679 31.823 -0.043 0.000 0.651 38 V HN 0.057 nan 8.190 nan 0.000 0.449 39 L N -0.134 121.092 121.223 0.004 0.000 2.083 39 L HA -0.196 4.144 4.340 0.000 0.000 0.209 39 L C 2.617 179.542 176.870 0.091 0.000 1.083 39 L CA 1.821 56.688 54.840 0.044 0.000 0.752 39 L CB -0.466 41.583 42.059 -0.015 0.000 0.899 39 L HN 0.398 nan 8.230 nan 0.000 0.433 40 E N 0.207 120.429 120.200 0.037 0.000 2.051 40 E HA -0.237 4.113 4.350 0.000 0.000 0.192 40 E C 2.050 178.681 176.600 0.051 0.000 0.991 40 E CA 1.389 57.806 56.400 0.028 0.000 0.799 40 E CB 0.055 29.753 29.700 -0.003 0.000 0.748 40 E HN 0.277 nan 8.360 nan 0.000 0.449 41 E N -0.243 119.998 120.200 0.068 0.000 2.106 41 E HA -0.143 4.207 4.350 0.000 0.000 0.192 41 E C 1.923 178.593 176.600 0.117 0.000 0.984 41 E CA 0.751 57.192 56.400 0.069 0.000 0.806 41 E CB -0.572 29.167 29.700 0.065 0.000 0.750 41 E HN 0.371 nan 8.360 nan 0.000 0.458 42 F N 1.770 121.748 119.950 0.047 0.000 2.134 42 F HA -0.155 4.372 4.527 0.000 0.000 0.299 42 F C 2.211 178.125 175.800 0.190 0.000 1.097 42 F CA 1.440 59.516 58.000 0.127 0.000 1.264 42 F CB -0.412 38.613 39.000 0.042 0.000 1.001 42 F HN -0.010 nan 8.300 nan 0.000 0.479 43 A N 0.360 123.242 122.820 0.103 0.000 1.865 43 A HA -0.254 4.066 4.320 0.000 0.000 0.217 43 A C 2.096 179.639 177.584 -0.068 0.000 1.191 43 A CA 2.102 54.138 52.037 -0.002 0.000 0.623 43 A CB -1.035 17.993 19.000 0.047 0.000 0.826 43 A HN 0.582 nan 8.150 nan 0.000 0.444 44 E N -0.207 119.963 120.200 -0.049 0.000 2.077 44 E HA -0.087 4.263 4.350 0.000 0.000 0.193 44 E C 2.148 178.655 176.600 -0.156 0.000 0.989 44 E CA 1.011 57.363 56.400 -0.079 0.000 0.800 44 E CB -0.329 29.339 29.700 -0.053 0.000 0.746 44 E HN 0.615 nan 8.360 nan 0.000 0.452 45 A N 0.816 123.503 122.820 -0.221 0.000 2.121 45 A HA -0.128 4.193 4.320 0.000 0.000 0.218 45 A C 0.710 177.813 177.584 -0.803 0.000 1.154 45 A CA 1.191 52.959 52.037 -0.448 0.000 0.679 45 A CB -0.376 18.348 19.000 -0.460 0.000 0.795 45 A HN 0.262 nan 8.150 nan 0.000 0.458 46 H N -2.261 116.618 119.070 -0.318 0.000 2.665 46 H HA 0.507 5.064 4.556 0.000 0.000 0.248 46 H C 1.551 176.759 175.328 -0.200 0.000 1.175 46 H CA 0.063 55.933 56.048 -0.298 0.000 0.952 46 H CB 0.104 29.575 29.762 -0.485 0.000 1.883 46 H HN 0.342 nan 8.280 nan 0.000 0.623 47 A N 0.484 123.242 122.820 -0.104 0.000 1.948 47 A HA -0.245 4.075 4.320 0.000 0.000 0.220 47 A C 1.613 179.170 177.584 -0.045 0.000 1.177 47 A CA 2.216 54.214 52.037 -0.065 0.000 0.636 47 A CB -0.189 18.770 19.000 -0.067 0.000 0.815 47 A HN 0.294 nan 8.150 nan 0.000 0.449 48 D N -0.803 119.567 120.400 -0.049 0.000 2.269 48 D HA -0.040 4.601 4.640 0.000 0.000 0.208 48 D C 1.718 178.007 176.300 -0.018 0.000 0.963 48 D CA 0.884 54.864 54.000 -0.033 0.000 0.864 48 D CB 0.084 40.863 40.800 -0.036 0.000 0.936 48 D HN 0.313 nan 8.370 nan 0.000 0.505 49 K N -0.430 119.963 120.400 -0.010 0.000 2.354 49 K HA 0.228 4.548 4.320 0.000 0.000 0.194 49 K C 0.194 176.796 176.600 0.005 0.000 1.045 49 K CA -0.005 56.284 56.287 0.003 0.000 1.026 49 K CB 1.616 34.129 32.500 0.021 0.000 0.866 49 K HN 0.015 nan 8.250 nan 0.000 0.530 50 V N 0.564 120.477 119.914 -0.002 0.000 3.147 50 V HA 0.333 4.453 4.120 0.000 0.000 0.299 50 V C -1.695 174.401 176.094 0.002 0.000 1.302 50 V CA -0.566 61.739 62.300 0.008 0.000 1.015 50 V CB 2.471 34.307 31.823 0.022 0.000 1.086 50 V HN 0.102 nan 8.190 nan 0.000 0.437 51 T N 4.398 118.957 114.554 0.009 0.000 2.771 51 T HA 0.612 4.962 4.350 0.000 0.000 0.281 51 T C -0.636 174.076 174.700 0.020 0.000 0.982 51 T CA -0.273 61.827 62.100 -0.001 0.000 0.978 51 T CB 1.391 70.246 68.868 -0.021 0.000 0.930 51 T HN 0.550 nan 8.240 nan 0.000 0.447 52 V N 2.937 122.865 119.914 0.024 0.000 2.427 52 V HA 0.819 4.939 4.120 0.000 0.000 0.286 52 V C 0.212 176.314 176.094 0.013 0.000 1.034 52 V CA -0.550 61.775 62.300 0.043 0.000 0.893 52 V CB 1.105 32.971 31.823 0.072 0.000 0.982 52 V HN 1.096 nan 8.190 nan 0.000 0.452 53 A N 5.267 128.094 122.820 0.012 0.000 2.479 53 A HA 0.892 5.213 4.320 0.000 0.000 0.296 53 A C -0.809 176.771 177.584 -0.008 0.000 1.121 53 A CA -0.900 51.132 52.037 -0.007 0.000 0.743 53 A CB 1.852 20.837 19.000 -0.025 0.000 1.323 53 A HN 0.717 nan 8.150 nan 0.000 0.415 54 K N 0.038 120.439 120.400 0.002 0.000 2.316 54 K HA 0.672 4.992 4.320 0.000 0.000 0.251 54 K C -1.798 174.875 176.600 0.122 0.000 0.934 54 K CA -0.446 55.871 56.287 0.049 0.000 0.802 54 K CB 2.485 34.969 32.500 -0.027 0.000 1.171 54 K HN 0.545 nan 8.250 nan 0.000 0.426 55 L N 2.812 124.106 121.223 0.118 0.000 2.404 55 L HA 0.343 4.683 4.340 0.000 0.000 0.272 55 L C -1.029 175.776 176.870 -0.107 0.000 0.980 55 L CA -0.627 54.189 54.840 -0.040 0.000 0.836 55 L CB 1.383 43.195 42.059 -0.412 0.000 1.238 55 L HN 0.578 nan 8.230 nan 0.000 0.408 56 N N 3.764 122.331 118.700 -0.222 0.000 2.420 56 N HA 0.040 4.781 4.740 0.000 0.000 0.262 56 N C 1.141 176.408 175.510 -0.405 0.000 1.144 56 N CA 0.169 52.744 53.050 -0.791 0.000 0.952 56 N CB 1.762 39.808 38.487 -0.736 0.000 1.081 56 N HN 0.663 nan 8.380 nan 0.000 0.480 57 V N 1.525 121.227 119.914 -0.353 0.000 2.490 57 V HA -0.139 3.981 4.120 0.000 0.000 0.250 57 V C 1.897 177.932 176.094 -0.099 0.000 1.061 57 V CA 1.710 63.943 62.300 -0.113 0.000 1.064 57 V CB -0.500 31.311 31.823 -0.020 0.000 0.670 57 V HN 0.555 nan 8.190 nan 0.000 0.461 58 D N 1.190 121.494 120.400 -0.160 0.000 2.078 58 D HA -0.216 4.425 4.640 0.000 0.000 0.193 58 D C 2.123 178.377 176.300 -0.077 0.000 0.990 58 D CA 2.243 56.192 54.000 -0.084 0.000 0.827 58 D CB -0.320 40.422 40.800 -0.097 0.000 0.975 58 D HN 0.670 nan 8.370 nan 0.000 0.451 59 E N -0.506 119.624 120.200 -0.116 0.000 2.265 59 E HA -0.050 4.301 4.350 0.000 0.000 0.196 59 E C 0.127 176.698 176.600 -0.049 0.000 0.996 59 E CA 0.587 56.944 56.400 -0.072 0.000 0.832 59 E CB 0.058 29.712 29.700 -0.077 0.000 0.756 59 E HN 0.291 nan 8.360 nan 0.000 0.491 60 N N 0.444 119.109 118.700 -0.059 0.000 2.844 60 N HA 0.110 4.851 4.740 0.000 0.000 0.268 60 N C -2.384 173.114 175.510 -0.019 0.000 1.574 60 N CA -0.932 52.096 53.050 -0.035 0.000 0.838 60 N CB 1.402 39.862 38.487 -0.045 0.000 1.177 60 N HN -0.004 nan 8.380 nan 0.000 0.495 61 P HA -0.079 nan 4.420 nan 0.000 0.218 61 P C 1.078 178.378 177.300 0.001 0.000 1.149 61 P CA 1.158 64.259 63.100 0.001 0.000 0.817 61 P CB 0.649 32.348 31.700 -0.001 0.000 0.785 62 E N -0.713 119.484 120.200 -0.005 0.000 2.028 62 E HA -0.108 4.242 4.350 0.000 0.000 0.191 62 E C 1.874 178.465 176.600 -0.014 0.000 0.988 62 E CA 1.528 57.922 56.400 -0.010 0.000 0.799 62 E CB -0.852 28.846 29.700 -0.004 0.000 0.755 62 E HN 0.209 nan 8.360 nan 0.000 0.447 63 T N 0.732 115.270 114.554 -0.026 0.000 2.746 63 T HA -0.127 4.223 4.350 0.000 0.000 0.267 63 T C 2.047 176.821 174.700 0.123 0.000 1.039 63 T CA 1.648 63.722 62.100 -0.044 0.000 1.142 63 T CB -0.427 68.215 68.868 -0.377 0.000 0.866 63 T HN 0.164 nan 8.240 nan 0.000 0.444 64 T N 1.506 116.132 114.554 0.120 0.000 2.635 64 T HA -0.152 4.198 4.350 0.000 0.000 0.267 64 T C 2.308 177.027 174.700 0.031 0.000 1.040 64 T CA 1.671 63.847 62.100 0.128 0.000 1.156 64 T CB -0.576 68.355 68.868 0.104 0.000 0.863 64 T HN 0.366 nan 8.240 nan 0.000 0.430 65 S N 0.489 116.192 115.700 0.005 0.000 2.368 65 S HA -0.148 4.322 4.470 0.000 0.000 0.225 65 S C 2.191 176.744 174.600 -0.078 0.000 1.030 65 S CA 1.310 59.492 58.200 -0.030 0.000 0.999 65 S CB -0.363 62.820 63.200 -0.028 0.000 0.844 65 S HN 0.516 nan 8.310 nan 0.000 0.459 66 Q N -0.979 118.749 119.800 -0.119 0.000 2.181 66 Q HA -0.072 4.268 4.340 0.000 0.000 0.205 66 Q C 0.810 176.502 176.000 -0.512 0.000 0.980 66 Q CA 1.384 57.003 55.803 -0.306 0.000 0.862 66 Q CB -0.151 28.358 28.738 -0.380 0.000 0.905 66 Q HN 0.611 nan 8.270 nan 0.000 0.429 67 F N -0.796 119.127 119.950 -0.044 0.000 2.639 67 F HA 0.276 4.803 4.527 0.001 0.000 0.300 67 F C 1.180 176.905 175.800 -0.125 0.000 1.109 67 F CA 0.214 58.178 58.000 -0.060 0.000 1.335 67 F CB 0.577 39.542 39.000 -0.059 0.000 1.014 67 F HN 0.025 nan 8.300 nan 0.000 0.537 68 G N 1.505 110.281 108.800 -0.039 0.000 2.341 68 G HA2 -0.296 3.665 3.960 0.000 0.000 0.292 68 G HA3 -0.296 3.665 3.960 0.000 0.000 0.292 68 G C 0.311 175.175 174.900 -0.060 0.000 1.021 68 G CA -0.285 44.789 45.100 -0.044 0.000 0.905 68 G HN 0.156 nan 8.290 nan 0.000 0.508 69 I N -0.545 119.963 120.570 -0.104 0.000 2.710 69 I HA 0.157 4.328 4.170 0.000 0.000 0.286 69 I C 1.523 177.615 176.117 -0.042 0.000 1.181 69 I CA 0.705 61.922 61.300 -0.139 0.000 1.430 69 I CB 0.852 38.722 38.000 -0.215 0.000 1.367 69 I HN 0.276 nan 8.210 nan 0.000 0.577 70 M N 2.653 122.242 119.600 -0.018 0.000 2.504 70 M HA 0.082 4.562 4.480 0.000 0.000 0.222 70 M C 0.568 176.911 176.300 0.072 0.000 1.566 70 M CA 0.402 55.719 55.300 0.028 0.000 1.099 70 M CB 0.289 32.899 32.600 0.016 0.000 1.428 70 M HN 0.418 nan 8.290 nan 0.000 0.556 71 S N 1.531 117.263 115.700 0.053 0.000 2.578 71 S HA 0.583 5.054 4.470 0.000 0.000 0.283 71 S C -0.461 174.187 174.600 0.081 0.000 1.195 71 S CA -0.487 57.764 58.200 0.086 0.000 1.050 71 S CB 1.434 64.669 63.200 0.059 0.000 1.012 71 S HN 0.102 nan 8.310 nan 0.000 0.511 72 I N 4.294 124.923 120.570 0.099 0.000 2.447 72 I HA 0.394 4.564 4.170 0.000 0.000 0.287 72 I C -2.278 173.856 176.117 0.029 0.000 1.023 72 I CA -2.416 58.888 61.300 0.007 0.000 1.083 72 I CB 1.551 39.399 38.000 -0.254 0.000 1.245 72 I HN 0.405 nan 8.210 nan 0.000 0.434 73 P HA 0.417 nan 4.420 nan 0.000 0.282 73 P C -0.699 176.652 177.300 0.085 0.000 1.259 73 P CA -0.239 62.909 63.100 0.080 0.000 0.826 73 P CB 1.699 33.454 31.700 0.092 0.000 1.064 74 T N 1.583 116.216 114.554 0.132 0.000 2.848 74 T HA 0.485 4.835 4.350 0.000 0.000 0.285 74 T C -0.258 174.562 174.700 0.200 0.000 0.995 74 T CA -0.415 61.743 62.100 0.098 0.000 0.970 74 T CB 0.583 69.446 68.868 -0.008 0.000 0.976 74 T HN 0.200 nan 8.240 nan 0.000 0.441 75 L N 4.299 125.588 121.223 0.110 0.000 2.296 75 L HA 0.645 4.985 4.340 0.000 0.000 0.286 75 L C -0.576 176.339 176.870 0.074 0.000 1.023 75 L CA -0.837 54.075 54.840 0.121 0.000 0.812 75 L CB 1.331 43.400 42.059 0.016 0.000 1.223 75 L HN 0.490 nan 8.230 nan 0.000 0.421 76 I N 4.356 125.004 120.570 0.130 0.000 2.466 76 I HA 0.280 4.450 4.170 0.000 0.000 0.289 76 I C -0.817 175.206 176.117 -0.157 0.000 1.026 76 I CA -0.738 60.506 61.300 -0.093 0.000 1.078 76 I CB 2.416 40.283 38.000 -0.220 0.000 1.249 76 I HN 0.350 nan 8.210 nan 0.000 0.429 77 L N 7.323 128.415 121.223 -0.218 0.000 2.264 77 L HA 0.527 4.868 4.340 0.000 0.000 0.289 77 L C -1.246 175.470 176.870 -0.257 0.000 1.044 77 L CA 0.317 55.088 54.840 -0.116 0.000 0.807 77 L CB 0.447 42.476 42.059 -0.050 0.000 1.192 77 L HN 0.235 nan 8.230 nan 0.000 0.425 78 F N 4.697 124.644 119.950 -0.005 0.000 2.421 78 F HA 0.583 5.110 4.527 0.000 0.000 0.337 78 F C 0.374 176.166 175.800 -0.013 0.000 1.105 78 F CA -0.406 57.585 58.000 -0.016 0.000 1.049 78 F CB 1.395 40.358 39.000 -0.062 0.000 1.139 78 F HN 0.338 nan 8.300 nan 0.000 0.479 79 K N 1.342 121.838 120.400 0.160 0.000 2.426 79 K HA 0.600 4.921 4.320 0.000 0.000 0.251 79 K C 0.408 177.068 176.600 0.100 0.000 0.941 79 K CA -0.349 55.995 56.287 0.095 0.000 0.808 79 K CB 2.260 34.791 32.500 0.053 0.000 1.265 79 K HN 0.769 nan 8.250 nan 0.000 0.432 80 G N 1.434 110.275 108.800 0.067 0.000 2.622 80 G HA2 -0.365 3.595 3.960 0.000 0.000 0.307 80 G HA3 -0.365 3.595 3.960 0.000 0.000 0.307 80 G C 0.573 175.520 174.900 0.079 0.000 1.226 80 G CA 0.365 45.501 45.100 0.060 0.000 0.997 80 G HN 0.784 nan 8.290 nan 0.000 0.551 81 G N 0.088 108.949 108.800 0.102 0.000 3.519 81 G HA2 0.558 4.518 3.960 0.000 0.000 0.269 81 G HA3 0.558 4.518 3.960 0.000 0.000 0.269 81 G C 0.271 175.327 174.900 0.261 0.000 1.028 81 G CA 0.996 46.172 45.100 0.126 0.000 0.809 81 G HN 0.722 nan 8.290 nan 0.000 0.521 82 E N 0.150 120.521 120.200 0.285 0.000 2.359 82 E HA 0.367 4.718 4.350 0.000 0.000 0.266 82 E C -2.879 173.851 176.600 0.217 0.000 0.920 82 E CA -2.303 54.304 56.400 0.345 0.000 0.788 82 E CB 2.323 32.147 29.700 0.207 0.000 1.279 82 E HN -0.120 nan 8.360 nan 0.000 0.438 83 P HA -0.054 nan 4.420 nan 0.000 0.271 83 P C 0.290 177.510 177.300 -0.133 0.000 1.216 83 P CA 0.065 62.958 63.100 -0.346 0.000 0.771 83 P CB 0.624 32.142 31.700 -0.304 0.000 0.864 84 V N 0.209 120.035 119.914 -0.148 0.000 3.604 84 V HA 0.412 4.533 4.120 0.000 0.000 0.277 84 V C 0.356 176.403 176.094 -0.077 0.000 1.399 84 V CA 0.476 62.735 62.300 -0.069 0.000 1.034 84 V CB -0.530 31.274 31.823 -0.033 0.000 0.824 84 V HN 0.432 nan 8.190 nan 0.000 0.439 85 K N 0.347 120.675 120.400 -0.120 0.000 2.598 85 K HA 0.473 4.793 4.320 0.000 0.000 0.271 85 K C -1.757 174.771 176.600 -0.121 0.000 0.947 85 K CA -0.391 55.839 56.287 -0.096 0.000 0.854 85 K CB 2.296 34.754 32.500 -0.071 0.000 1.401 85 K HN 0.319 nan 8.250 nan 0.000 0.415 86 Q N 4.385 124.130 119.800 -0.092 0.000 2.359 86 Q HA 0.567 4.907 4.340 0.000 0.000 0.274 86 Q C -1.699 174.264 176.000 -0.063 0.000 1.074 86 Q CA -0.857 54.895 55.803 -0.085 0.000 0.810 86 Q CB 1.604 30.292 28.738 -0.084 0.000 1.342 86 Q HN 0.587 nan 8.270 nan 0.000 0.427 87 L N 4.763 125.954 121.223 -0.055 0.000 2.381 87 L HA 0.664 5.004 4.340 0.000 0.000 0.268 87 L C -0.460 176.392 176.870 -0.029 0.000 0.997 87 L CA -1.078 53.731 54.840 -0.051 0.000 0.818 87 L CB 1.969 43.981 42.059 -0.078 0.000 1.310 87 L HN 0.670 nan 8.230 nan 0.000 0.416 88 I N -0.825 119.733 120.570 -0.019 0.000 2.646 88 I HA 0.990 5.160 4.170 0.000 0.000 0.299 88 I C 0.405 176.531 176.117 0.015 0.000 1.036 88 I CA -0.590 60.712 61.300 0.004 0.000 1.074 88 I CB 1.936 39.942 38.000 0.010 0.000 1.258 88 I HN 0.710 nan 8.210 nan 0.000 0.430 89 G N 2.508 111.331 108.800 0.039 0.000 2.796 89 G HA2 -0.272 3.688 3.960 0.000 0.000 0.571 89 G HA3 -0.272 3.688 3.960 0.000 0.000 0.571 89 G C -0.896 174.046 174.900 0.070 0.000 1.370 89 G CA -0.217 44.926 45.100 0.071 0.000 0.856 89 G HN 1.170 nan 8.290 nan 0.000 0.538 90 Y N 1.528 121.830 120.300 0.002 0.000 2.712 90 Y HA 0.428 4.979 4.550 0.000 0.000 0.333 90 Y C 0.556 176.440 175.900 -0.025 0.000 1.225 90 Y CA 0.783 58.877 58.100 -0.009 0.000 1.499 90 Y CB 0.587 39.044 38.460 -0.004 0.000 1.288 90 Y HN 0.549 nan 8.280 nan 0.000 0.575 91 Q N 8.405 127.678 119.800 -0.878 0.000 2.274 91 Q HA 0.335 4.675 4.340 0.000 0.000 0.268 91 Q C -2.691 172.788 176.000 -0.868 0.000 1.015 91 Q CA -2.029 53.367 55.803 -0.678 0.000 0.775 91 Q CB 2.114 30.625 28.738 -0.379 0.000 1.256 91 Q HN 0.524 nan 8.270 nan 0.000 0.442 92 P HA 0.125 nan 4.420 nan 0.000 0.275 92 P C 0.455 177.626 177.300 -0.215 0.000 1.266 92 P CA -0.341 62.578 63.100 -0.301 0.000 0.793 92 P CB 1.676 33.359 31.700 -0.029 0.000 1.074 93 K N 0.588 120.926 120.400 -0.103 0.000 2.063 93 K HA -0.172 4.148 4.320 0.000 0.000 0.208 93 K C 1.910 178.472 176.600 -0.063 0.000 1.048 93 K CA 1.656 57.904 56.287 -0.066 0.000 0.928 93 K CB -0.168 32.357 32.500 0.040 0.000 0.713 93 K HN 0.466 nan 8.250 nan 0.000 0.442 94 E N 0.252 120.435 120.200 -0.029 0.000 2.265 94 E HA -0.236 4.114 4.350 0.000 0.000 0.196 94 E C 1.617 178.180 176.600 -0.061 0.000 0.996 94 E CA 1.018 57.410 56.400 -0.013 0.000 0.832 94 E CB -0.100 29.604 29.700 0.007 0.000 0.756 94 E HN 0.360 nan 8.360 nan 0.000 0.491 95 Q N 0.593 120.323 119.800 -0.117 0.000 2.163 95 Q HA 0.135 4.475 4.340 0.000 0.000 0.198 95 Q C 2.594 178.457 176.000 -0.229 0.000 0.954 95 Q CA 0.479 56.196 55.803 -0.143 0.000 0.851 95 Q CB -0.145 28.504 28.738 -0.148 0.000 0.928 95 Q HN 0.373 nan 8.270 nan 0.000 0.459 96 L N 0.672 121.677 121.223 -0.362 0.000 2.042 96 L HA -0.227 4.113 4.340 0.000 0.000 0.210 96 L C 2.423 178.943 176.870 -0.584 0.000 1.076 96 L CA 1.348 55.788 54.840 -0.666 0.000 0.749 96 L CB -0.338 41.045 42.059 -1.126 0.000 0.893 96 L HN 0.204 nan 8.230 nan 0.000 0.432 97 E N 0.510 120.555 120.200 -0.258 0.000 2.031 97 E HA -0.219 4.132 4.350 0.000 0.000 0.193 97 E C 2.142 178.743 176.600 0.001 0.000 0.994 97 E CA 1.662 58.095 56.400 0.054 0.000 0.800 97 E CB -0.174 29.612 29.700 0.143 0.000 0.752 97 E HN 0.355 nan 8.360 nan 0.000 0.447 98 A N 0.303 123.102 122.820 -0.036 0.000 1.933 98 A HA -0.207 4.113 4.320 0.000 0.000 0.218 98 A C 2.135 179.692 177.584 -0.045 0.000 1.175 98 A CA 1.703 53.723 52.037 -0.028 0.000 0.628 98 A CB -0.483 18.498 19.000 -0.032 0.000 0.814 98 A HN 0.274 nan 8.150 nan 0.000 0.444 99 Q N -0.956 118.791 119.800 -0.089 0.000 2.212 99 Q HA 0.146 4.487 4.340 0.000 0.000 0.199 99 Q C 1.851 177.806 176.000 -0.076 0.000 0.950 99 Q CA 1.019 56.770 55.803 -0.088 0.000 0.863 99 Q CB 0.011 28.677 28.738 -0.120 0.000 0.944 99 Q HN 0.727 nan 8.270 nan 0.000 0.465 100 L N -1.172 120.000 121.223 -0.085 0.000 2.609 100 L HA 0.285 4.626 4.340 0.000 0.000 0.230 100 L C 2.214 179.109 176.870 0.042 0.000 1.064 100 L CA 0.462 55.289 54.840 -0.021 0.000 0.873 100 L CB -0.330 41.710 42.059 -0.031 0.000 1.139 100 L HN -0.059 nan 8.230 nan 0.000 0.490 101 A N 0.665 123.520 122.820 0.059 0.000 1.917 101 A HA -0.247 4.074 4.320 0.000 0.000 0.219 101 A C 1.884 179.485 177.584 0.028 0.000 1.182 101 A CA 2.193 54.245 52.037 0.026 0.000 0.633 101 A CB -0.467 18.570 19.000 0.063 0.000 0.819 101 A HN 0.351 nan 8.150 nan 0.000 0.448 102 D N -0.370 120.045 120.400 0.025 0.000 2.144 102 D HA -0.076 4.564 4.640 0.000 0.000 0.200 102 D C 1.920 178.229 176.300 0.015 0.000 0.978 102 D CA 1.466 55.478 54.000 0.020 0.000 0.833 102 D CB -0.245 40.564 40.800 0.014 0.000 0.961 102 D HN 0.263 nan 8.370 nan 0.000 0.470 103 V N 1.116 121.036 119.914 0.010 0.000 3.141 103 V HA -0.106 4.014 4.120 0.000 0.000 0.265 103 V C 2.210 178.312 176.094 0.013 0.000 1.126 103 V CA 0.736 63.040 62.300 0.007 0.000 1.141 103 V CB -0.310 31.512 31.823 -0.002 0.000 0.743 103 V HN 0.188 nan 8.190 nan 0.000 0.492 104 L N 0.046 121.279 121.223 0.017 0.000 2.592 104 L HA 0.211 4.552 4.340 0.000 0.000 0.227 104 L C 0.957 177.839 176.870 0.020 0.000 1.127 104 L CA 0.172 55.023 54.840 0.018 0.000 0.884 104 L CB -0.485 41.580 42.059 0.010 0.000 1.065 104 L HN 0.685 nan 8.230 nan 0.000 0.457 105 Q N 0.000 119.813 119.800 0.021 0.000 2.315 105 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 105 Q CA 0.000 55.815 55.803 0.021 0.000 1.022 105 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481