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 2f08_1_A DATA FIRST_RESID 1 DATA SEQUENCE DQVDVKDcAN NEIKKVMVDG cHGSDPcIIH RGKPFTLEAL FDANQNTKTA DATA SEQUENCE KIEIKASLDG LEIDVPGIDT NAcHFVKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKL IGDNGVLAcA IATHGKIRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.263 176.300 -0.062 0.000 2.045 1 D CA 0.000 54.006 54.000 0.011 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 Q N 2.457 122.193 119.800 -0.106 0.000 2.361 2 Q HA 0.264 4.604 4.340 -0.000 0.000 0.276 2 Q C -0.155 175.763 176.000 -0.136 0.000 1.022 2 Q CA 0.185 55.928 55.803 -0.100 0.000 0.898 2 Q CB 1.049 29.733 28.738 -0.089 0.000 1.246 2 Q HN 0.088 nan 8.270 nan 0.000 0.410 3 V N 0.534 120.410 119.914 -0.063 0.000 2.815 3 V HA 0.459 4.579 4.120 -0.000 0.000 0.314 3 V C -0.839 175.254 176.094 -0.001 0.000 1.064 3 V CA -1.144 61.139 62.300 -0.029 0.000 0.952 3 V CB 1.939 33.780 31.823 0.029 0.000 1.020 3 V HN 0.757 nan 8.190 nan 0.000 0.439 4 D N 2.585 123.005 120.400 0.033 0.000 2.383 4 D HA 0.514 5.154 4.640 -0.000 0.000 0.252 4 D C 0.078 176.414 176.300 0.061 0.000 1.166 4 D CA 0.517 54.549 54.000 0.054 0.000 0.879 4 D CB 1.378 42.235 40.800 0.095 0.000 1.164 4 D HN 0.985 nan 8.370 nan 0.000 0.462 5 V N -0.424 119.506 119.914 0.028 0.000 3.078 5 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 5 V C -0.595 175.497 176.094 -0.002 0.000 1.138 5 V CA -1.133 61.172 62.300 0.008 0.000 1.007 5 V CB 2.260 34.082 31.823 -0.002 0.000 1.045 5 V HN 0.083 nan 8.190 nan 0.000 0.432 6 K N 2.044 122.433 120.400 -0.018 0.000 2.235 6 K HA 0.457 4.777 4.320 -0.000 0.000 0.266 6 K C -0.475 176.110 176.600 -0.026 0.000 0.980 6 K CA -0.293 55.982 56.287 -0.020 0.000 0.849 6 K CB 1.073 33.556 32.500 -0.029 0.000 1.098 6 K HN 0.928 nan 8.250 nan 0.000 0.445 7 D N 1.680 122.068 120.400 -0.020 0.000 2.341 7 D HA 0.063 4.703 4.640 -0.000 0.000 0.245 7 D C -0.292 175.990 176.300 -0.031 0.000 1.106 7 D CA -0.146 53.839 54.000 -0.025 0.000 0.905 7 D CB 0.817 41.608 40.800 -0.014 0.000 1.202 7 D HN 0.737 nan 8.370 nan 0.000 0.426 8 c N 2.305 120.881 118.600 -0.040 0.000 2.994 8 c HA 0.830 5.400 4.570 -0.000 0.000 0.250 8 c C 0.512 174.576 174.090 -0.044 0.000 1.814 8 c CA -0.300 56.004 56.329 -0.042 0.000 1.730 8 c CB -0.907 41.573 42.510 -0.050 0.000 3.258 8 c HN 0.542 nan 8.230 nan 0.000 0.472 9 A N 1.859 124.657 122.820 -0.038 0.000 2.770 9 A HA 0.717 5.037 4.320 -0.000 0.000 0.183 9 A C -0.075 177.496 177.584 -0.021 0.000 1.077 9 A CA 0.121 52.137 52.037 -0.035 0.000 1.468 9 A CB 0.027 18.999 19.000 -0.047 0.000 2.037 9 A HN 0.226 nan 8.150 nan 0.000 0.730 10 N N 0.737 119.430 118.700 -0.013 0.000 2.571 10 N HA 0.188 4.928 4.740 -0.000 0.000 0.298 10 N C -0.783 174.731 175.510 0.007 0.000 1.671 10 N CA 0.091 53.139 53.050 -0.002 0.000 0.900 10 N CB -0.244 38.243 38.487 0.001 0.000 1.365 10 N HN 0.410 nan 8.380 nan 0.000 0.493 11 N N 0.660 119.363 118.700 0.006 0.000 2.747 11 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 11 N C 0.075 175.606 175.510 0.036 0.000 1.107 11 N CA 0.969 54.029 53.050 0.016 0.000 0.707 11 N CB -0.675 37.820 38.487 0.013 0.000 1.054 11 N HN 0.648 nan 8.380 nan 0.000 0.555 12 E N -0.430 119.800 120.200 0.049 0.000 2.371 12 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 12 E C 0.953 177.644 176.600 0.151 0.000 1.012 12 E CA 0.265 56.727 56.400 0.104 0.000 0.860 12 E CB 0.487 30.267 29.700 0.134 0.000 0.811 12 E HN 0.404 nan 8.360 nan 0.000 0.502 13 I N 2.719 123.345 120.570 0.093 0.000 2.396 13 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 13 I C 1.195 177.358 176.117 0.077 0.000 1.056 13 I CA -0.042 61.320 61.300 0.103 0.000 1.365 13 I CB 1.213 39.232 38.000 0.031 0.000 1.407 13 I HN -0.130 nan 8.210 nan 0.000 0.509 14 K N 5.556 126.009 120.400 0.088 0.000 2.242 14 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 14 K C 0.375 176.994 176.600 0.032 0.000 1.050 14 K CA 0.724 57.040 56.287 0.048 0.000 0.981 14 K CB 0.401 32.923 32.500 0.037 0.000 0.795 14 K HN 0.666 nan 8.250 nan 0.000 0.477 15 K N -1.022 119.402 120.400 0.039 0.000 2.598 15 K HA 0.373 4.693 4.320 -0.000 0.000 0.271 15 K C -1.573 175.043 176.600 0.025 0.000 0.947 15 K CA -0.852 55.448 56.287 0.020 0.000 0.854 15 K CB 1.897 34.402 32.500 0.008 0.000 1.401 15 K HN -0.188 nan 8.250 nan 0.000 0.415 16 V N 3.704 123.623 119.914 0.008 0.000 2.686 16 V HA 0.679 4.799 4.120 -0.000 0.000 0.306 16 V C -1.334 174.753 176.094 -0.012 0.000 1.065 16 V CA -0.677 61.625 62.300 0.004 0.000 0.894 16 V CB 1.899 33.722 31.823 -0.000 0.000 1.004 16 V HN 0.893 nan 8.190 nan 0.000 0.424 17 M N 7.001 126.588 119.600 -0.021 0.000 2.530 17 M HA 0.850 5.330 4.480 -0.000 0.000 0.307 17 M C -1.020 175.235 176.300 -0.075 0.000 1.161 17 M CA -0.939 54.339 55.300 -0.036 0.000 0.903 17 M CB 1.714 34.297 32.600 -0.028 0.000 1.711 17 M HN 0.843 nan 8.290 nan 0.000 0.451 18 V N -0.451 119.405 119.914 -0.096 0.000 2.623 18 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 18 V C -0.987 175.006 176.094 -0.169 0.000 1.054 18 V CA -0.510 61.649 62.300 -0.235 0.000 0.882 18 V CB 1.817 33.436 31.823 -0.340 0.000 1.002 18 V HN 0.907 nan 8.190 nan 0.000 0.424 19 D N 4.425 124.706 120.400 -0.199 0.000 2.772 19 D HA 0.378 5.018 4.640 -0.000 0.000 0.227 19 D C 1.382 177.680 176.300 -0.004 0.000 1.114 19 D CA 2.701 56.653 54.000 -0.081 0.000 0.832 19 D CB 0.520 41.275 40.800 -0.075 0.000 1.154 19 D HN 1.642 nan 8.370 nan 0.000 0.514 20 G N 1.795 110.619 108.800 0.040 0.000 2.148 20 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.254 20 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.254 20 G C 0.236 175.196 174.900 0.100 0.000 0.981 20 G CA 0.151 45.299 45.100 0.081 0.000 0.670 20 G HN 0.651 nan 8.290 nan 0.000 0.528 21 c N -1.101 117.555 118.600 0.093 0.000 2.614 21 c HA 0.890 5.460 4.570 -0.000 0.000 0.320 21 c C -0.051 174.127 174.090 0.147 0.000 1.200 21 c CA -0.728 55.673 56.329 0.120 0.000 1.700 21 c CB 1.858 44.442 42.510 0.124 0.000 2.275 21 c HN 0.620 nan 8.230 nan 0.000 0.492 22 H N -0.586 118.504 119.070 0.034 0.000 2.947 22 H HA 0.527 5.083 4.556 -0.000 0.000 0.354 22 H C 0.584 175.918 175.328 0.011 0.000 1.085 22 H CA 1.084 57.143 56.048 0.019 0.000 1.253 22 H CB 1.239 31.008 29.762 0.011 0.000 1.757 22 H HN 1.048 nan 8.280 nan 0.000 0.523 23 G N 2.351 110.993 108.800 -0.263 0.000 2.698 23 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.337 23 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.337 23 G C 0.897 175.789 174.900 -0.014 0.000 1.286 23 G CA 1.235 46.266 45.100 -0.116 0.000 1.000 23 G HN 1.284 nan 8.290 nan 0.000 0.547 24 S N 0.611 116.277 115.700 -0.055 0.000 2.601 24 S HA 0.422 4.892 4.470 -0.000 0.000 0.244 24 S C -0.062 174.299 174.600 -0.399 0.000 1.001 24 S CA 0.463 58.500 58.200 -0.272 0.000 0.984 24 S CB 0.455 63.456 63.200 -0.330 0.000 0.842 24 S HN 0.526 nan 8.310 nan 0.000 0.474 25 D N 3.405 123.739 120.400 -0.110 0.000 2.358 25 D HA 0.351 4.991 4.640 -0.000 0.000 0.244 25 D C -2.611 173.683 176.300 -0.010 0.000 1.163 25 D CA -1.597 52.366 54.000 -0.061 0.000 0.945 25 D CB 0.183 40.998 40.800 0.024 0.000 1.152 25 D HN 0.114 nan 8.370 nan 0.000 0.451 26 P HA -0.027 nan 4.420 nan 0.000 0.262 26 P C -0.442 176.911 177.300 0.088 0.000 1.182 26 P CA -0.035 63.108 63.100 0.071 0.000 0.761 26 P CB 0.384 32.113 31.700 0.049 0.000 0.795 27 c N 7.047 125.716 118.600 0.116 0.000 2.258 27 c HA 0.377 4.947 4.570 -0.000 0.000 0.321 27 c C -0.166 173.972 174.090 0.080 0.000 1.168 27 c CA -0.862 55.548 56.329 0.135 0.000 1.531 27 c CB -1.570 41.057 42.510 0.195 0.000 2.095 27 c HN 0.387 nan 8.230 nan 0.000 0.449 28 I N 7.017 127.600 120.570 0.023 0.000 2.416 28 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 28 I C 0.407 176.387 176.117 -0.227 0.000 1.051 28 I CA -0.105 61.116 61.300 -0.131 0.000 1.375 28 I CB 0.642 38.508 38.000 -0.224 0.000 1.407 28 I HN 0.533 nan 8.210 nan 0.000 0.516 29 I N 6.295 126.695 120.570 -0.284 0.000 2.312 29 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 29 I C 0.092 176.030 176.117 -0.298 0.000 1.008 29 I CA -0.520 60.587 61.300 -0.321 0.000 1.226 29 I CB 0.666 38.420 38.000 -0.410 0.000 1.371 29 I HN 0.380 nan 8.210 nan 0.000 0.468 30 H N 6.992 126.062 119.070 0.001 0.000 2.652 30 H HA 0.325 4.881 4.556 -0.000 0.000 0.298 30 H C -0.029 175.272 175.328 -0.044 0.000 1.076 30 H CA -0.569 55.474 56.048 -0.008 0.000 1.360 30 H CB 0.744 30.520 29.762 0.024 0.000 1.421 30 H HN 0.401 nan 8.280 nan 0.000 0.464 31 R N 0.976 121.503 120.500 0.045 0.000 2.523 31 R HA 0.005 4.345 4.340 -0.000 0.000 0.281 31 R C 1.157 177.449 176.300 -0.014 0.000 0.969 31 R CA 1.078 57.163 56.100 -0.025 0.000 1.093 31 R CB 0.148 30.432 30.300 -0.027 0.000 0.917 31 R HN 1.066 nan 8.270 nan 0.000 0.408 32 G N 2.108 110.873 108.800 -0.057 0.000 2.284 32 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 32 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 32 G C -0.148 174.739 174.900 -0.020 0.000 0.997 32 G CA 0.399 45.471 45.100 -0.046 0.000 0.621 32 G HN 0.431 nan 8.290 nan 0.000 0.534 33 K N 2.126 122.537 120.400 0.019 0.000 2.201 33 K HA 0.525 4.845 4.320 -0.000 0.000 0.278 33 K C -2.022 174.624 176.600 0.077 0.000 1.027 33 K CA -2.070 54.253 56.287 0.061 0.000 0.909 33 K CB 1.318 33.896 32.500 0.130 0.000 1.062 33 K HN 0.147 nan 8.250 nan 0.000 0.465 34 P HA -0.050 nan 4.420 nan 0.000 0.267 34 P C -0.917 176.502 177.300 0.198 0.000 1.209 34 P CA -0.042 63.115 63.100 0.095 0.000 0.763 34 P CB 0.273 32.005 31.700 0.053 0.000 0.816 35 F N 3.760 123.747 119.950 0.062 0.000 2.404 35 F HA 0.340 4.867 4.527 -0.000 0.000 0.354 35 F C -0.227 175.647 175.800 0.123 0.000 1.122 35 F CA -0.139 57.932 58.000 0.118 0.000 1.080 35 F CB 1.124 40.243 39.000 0.199 0.000 1.131 35 F HN 0.106 nan 8.300 nan 0.000 0.471 36 T N 8.127 122.549 114.554 -0.220 0.000 2.772 36 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 36 T C -0.897 173.603 174.700 -0.333 0.000 0.994 36 T CA -0.463 61.526 62.100 -0.184 0.000 0.951 36 T CB 0.715 69.532 68.868 -0.085 0.000 0.933 36 T HN 0.549 nan 8.240 nan 0.000 0.447 37 L N 1.219 122.315 121.223 -0.211 0.000 2.362 37 L HA 0.863 5.203 4.340 -0.000 0.000 0.271 37 L C -0.440 176.398 176.870 -0.054 0.000 1.002 37 L CA -0.891 53.839 54.840 -0.184 0.000 0.818 37 L CB 1.757 43.726 42.059 -0.149 0.000 1.298 37 L HN 0.558 nan 8.230 nan 0.000 0.420 38 E N 2.345 122.520 120.200 -0.042 0.000 2.199 38 E HA 0.810 5.160 4.350 -0.000 0.000 0.265 38 E C -1.498 175.117 176.600 0.026 0.000 0.882 38 E CA -0.880 55.526 56.400 0.010 0.000 0.759 38 E CB 1.781 31.488 29.700 0.012 0.000 1.148 38 E HN 1.068 nan 8.360 nan 0.000 0.412 39 A N 4.413 127.274 122.820 0.068 0.000 2.355 39 A HA 0.586 4.906 4.320 -0.000 0.000 0.317 39 A C -1.604 176.104 177.584 0.206 0.000 1.094 39 A CA -0.737 51.362 52.037 0.105 0.000 0.764 39 A CB 1.189 20.230 19.000 0.068 0.000 1.230 39 A HN 0.574 nan 8.150 nan 0.000 0.448 40 L N 3.579 124.906 121.223 0.173 0.000 2.305 40 L HA 0.842 5.182 4.340 -0.000 0.000 0.284 40 L C -1.014 175.985 176.870 0.215 0.000 1.013 40 L CA -0.256 54.666 54.840 0.136 0.000 0.819 40 L CB 0.607 42.695 42.059 0.048 0.000 1.227 40 L HN 0.674 nan 8.230 nan 0.000 0.417 41 F N 1.181 121.163 119.950 0.052 0.000 2.643 41 F HA 0.691 5.218 4.527 -0.000 0.000 0.314 41 F C -1.192 174.661 175.800 0.090 0.000 1.096 41 F CA -1.211 56.819 58.000 0.050 0.000 0.953 41 F CB 1.071 40.091 39.000 0.033 0.000 1.345 41 F HN 0.233 nan 8.300 nan 0.000 0.468 42 D N 1.991 122.467 120.400 0.127 0.000 2.280 42 D HA 0.479 5.119 4.640 -0.000 0.000 0.236 42 D C -0.248 176.174 176.300 0.204 0.000 1.082 42 D CA -0.080 53.954 54.000 0.057 0.000 0.834 42 D CB 1.789 42.621 40.800 0.052 0.000 1.100 42 D HN 0.946 nan 8.370 nan 0.000 0.486 43 A N 2.667 125.602 122.820 0.192 0.000 2.522 43 A HA 0.049 4.369 4.320 -0.000 0.000 0.256 43 A C 0.940 178.617 177.584 0.155 0.000 1.086 43 A CA -0.282 51.901 52.037 0.243 0.000 0.763 43 A CB -0.157 18.981 19.000 0.230 0.000 1.024 43 A HN 0.564 nan 8.150 nan 0.000 0.502 44 N N 1.156 119.936 118.700 0.134 0.000 2.295 44 N HA 0.130 4.870 4.740 -0.000 0.000 0.221 44 N C -0.079 175.463 175.510 0.054 0.000 1.129 44 N CA 0.280 53.377 53.050 0.079 0.000 0.836 44 N CB 0.009 38.533 38.487 0.062 0.000 1.040 44 N HN 0.839 nan 8.380 nan 0.000 0.494 45 Q N -1.843 117.993 119.800 0.059 0.000 2.900 45 Q HA 0.293 4.632 4.340 -0.000 0.000 0.297 45 Q C -2.078 173.944 176.000 0.037 0.000 0.889 45 Q CA -0.943 54.883 55.803 0.037 0.000 0.777 45 Q CB 0.060 28.811 28.738 0.022 0.000 1.518 45 Q HN -0.013 nan 8.270 nan 0.000 0.430 46 N N 0.399 119.113 118.700 0.024 0.000 2.438 46 N HA 0.689 5.428 4.740 -0.000 0.000 0.282 46 N C -1.480 174.032 175.510 0.004 0.000 1.037 46 N CA 0.008 53.070 53.050 0.020 0.000 0.942 46 N CB 2.140 40.639 38.487 0.019 0.000 1.136 46 N HN 0.592 nan 8.380 nan 0.000 0.481 47 T N -0.577 113.973 114.554 -0.008 0.000 2.942 47 T HA 0.228 4.578 4.350 -0.000 0.000 0.327 47 T C -0.199 174.484 174.700 -0.029 0.000 1.360 47 T CA -0.760 61.328 62.100 -0.019 0.000 1.055 47 T CB 0.765 69.617 68.868 -0.027 0.000 1.261 47 T HN 0.592 nan 8.240 nan 0.000 0.485 48 K N 1.269 121.653 120.400 -0.027 0.000 2.361 48 K HA 0.218 4.537 4.320 -0.000 0.000 0.194 48 K C 0.616 177.190 176.600 -0.043 0.000 1.032 48 K CA -0.056 56.213 56.287 -0.030 0.000 1.048 48 K CB 0.174 32.662 32.500 -0.019 0.000 0.842 48 K HN 0.639 nan 8.250 nan 0.000 0.526 49 T N -1.331 113.195 114.554 -0.046 0.000 2.916 49 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 49 T C -0.949 173.713 174.700 -0.064 0.000 1.055 49 T CA -0.899 61.167 62.100 -0.057 0.000 1.009 49 T CB 2.198 71.037 68.868 -0.048 0.000 1.118 49 T HN 0.193 nan 8.240 nan 0.000 0.497 50 A N 1.733 124.509 122.820 -0.072 0.000 2.465 50 A HA 0.732 5.051 4.320 -0.000 0.000 0.292 50 A C -0.775 176.765 177.584 -0.075 0.000 1.041 50 A CA -0.940 51.052 52.037 -0.076 0.000 0.718 50 A CB 1.519 20.476 19.000 -0.071 0.000 1.266 50 A HN 1.016 nan 8.150 nan 0.000 0.403 51 K N 2.572 122.918 120.400 -0.090 0.000 2.324 51 K HA 0.755 5.075 4.320 -0.000 0.000 0.253 51 K C -1.614 174.894 176.600 -0.154 0.000 0.932 51 K CA -0.578 55.657 56.287 -0.088 0.000 0.799 51 K CB 1.589 34.050 32.500 -0.066 0.000 1.154 51 K HN 0.734 nan 8.250 nan 0.000 0.425 52 I N 3.446 123.898 120.570 -0.195 0.000 2.389 52 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 52 I C -1.226 174.701 176.117 -0.316 0.000 0.999 52 I CA -0.402 60.691 61.300 -0.345 0.000 1.129 52 I CB 1.238 38.876 38.000 -0.603 0.000 1.288 52 I HN 0.709 nan 8.210 nan 0.000 0.444 53 E N 8.216 128.251 120.200 -0.275 0.000 2.176 53 E HA 0.532 4.882 4.350 -0.000 0.000 0.267 53 E C -1.182 175.253 176.600 -0.276 0.000 0.893 53 E CA -0.690 55.588 56.400 -0.202 0.000 0.761 53 E CB 2.840 32.464 29.700 -0.127 0.000 1.133 53 E HN 0.508 nan 8.360 nan 0.000 0.409 54 I N 2.572 122.955 120.570 -0.311 0.000 2.465 54 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 54 I C -0.380 175.524 176.117 -0.355 0.000 1.014 54 I CA -0.724 60.256 61.300 -0.533 0.000 1.093 54 I CB 1.548 38.870 38.000 -1.130 0.000 1.267 54 I HN 0.268 nan 8.210 nan 0.000 0.431 55 K N 4.341 124.577 120.400 -0.275 0.000 2.469 55 K HA 0.829 5.149 4.320 -0.000 0.000 0.254 55 K C -1.266 175.320 176.600 -0.024 0.000 0.939 55 K CA -0.762 55.499 56.287 -0.043 0.000 0.812 55 K CB 2.848 35.336 32.500 -0.021 0.000 1.301 55 K HN 0.649 nan 8.250 nan 0.000 0.433 56 A N 1.010 123.910 122.820 0.134 0.000 2.342 56 A HA 0.599 4.919 4.320 -0.000 0.000 0.323 56 A C -0.902 176.717 177.584 0.058 0.000 1.125 56 A CA -0.566 51.538 52.037 0.111 0.000 0.785 56 A CB 1.644 20.782 19.000 0.231 0.000 1.221 56 A HN 0.457 nan 8.150 nan 0.000 0.463 57 S N 1.495 117.206 115.700 0.020 0.000 2.478 57 S HA 0.757 5.227 4.470 -0.000 0.000 0.312 57 S C -0.938 173.662 174.600 0.001 0.000 1.094 57 S CA -0.563 57.641 58.200 0.006 0.000 1.081 57 S CB 0.106 63.300 63.200 -0.009 0.000 1.007 57 S HN 1.240 nan 8.310 nan 0.000 0.475 58 L N 1.691 122.915 121.223 0.001 0.000 2.543 58 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 58 L C -0.850 176.018 176.870 -0.004 0.000 0.945 58 L CA -0.889 53.949 54.840 -0.003 0.000 0.869 58 L CB 1.723 43.780 42.059 -0.003 0.000 1.294 58 L HN 0.523 nan 8.230 nan 0.000 0.405 59 D N 3.203 123.600 120.400 -0.005 0.000 2.755 59 D HA -0.217 4.423 4.640 -0.000 0.000 0.227 59 D C 1.249 177.547 176.300 -0.003 0.000 1.211 59 D CA 1.779 55.777 54.000 -0.004 0.000 0.663 59 D CB -0.625 40.172 40.800 -0.003 0.000 0.983 59 D HN 1.427 nan 8.370 nan 0.000 0.407 60 G N -1.027 107.771 108.800 -0.004 0.000 2.162 60 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.260 60 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.260 60 G C 0.035 174.934 174.900 -0.001 0.000 0.976 60 G CA 0.476 45.574 45.100 -0.003 0.000 0.655 60 G HN 0.542 nan 8.290 nan 0.000 0.533 61 L N 0.299 121.522 121.223 0.000 0.000 2.386 61 L HA 0.845 5.185 4.340 -0.000 0.000 0.271 61 L C -0.370 176.505 176.870 0.008 0.000 0.993 61 L CA -1.052 53.790 54.840 0.003 0.000 0.819 61 L CB 1.917 43.977 42.059 0.003 0.000 1.294 61 L HN 0.245 nan 8.230 nan 0.000 0.414 62 E N 5.216 125.424 120.200 0.012 0.000 2.199 62 E HA 0.654 5.004 4.350 -0.000 0.000 0.269 62 E C -1.356 175.265 176.600 0.035 0.000 0.899 62 E CA -0.742 55.671 56.400 0.022 0.000 0.772 62 E CB 1.561 31.269 29.700 0.014 0.000 1.155 62 E HN 0.652 nan 8.360 nan 0.000 0.408 63 I N 1.091 121.698 120.570 0.060 0.000 2.828 63 I HA 0.644 4.814 4.170 -0.000 0.000 0.302 63 I C -1.292 174.913 176.117 0.147 0.000 1.101 63 I CA -0.820 60.528 61.300 0.079 0.000 1.031 63 I CB 2.248 40.284 38.000 0.059 0.000 1.231 63 I HN 0.492 nan 8.210 nan 0.000 0.427 64 D N 3.213 123.701 120.400 0.147 0.000 2.583 64 D HA 0.431 5.071 4.640 -0.000 0.000 0.248 64 D C -1.372 175.033 176.300 0.175 0.000 1.209 64 D CA -0.576 53.565 54.000 0.236 0.000 0.848 64 D CB 2.802 43.703 40.800 0.169 0.000 1.431 64 D HN 0.411 nan 8.370 nan 0.000 0.436 65 V N 1.891 121.945 119.914 0.234 0.000 2.313 65 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 65 V C -2.009 174.156 176.094 0.118 0.000 1.017 65 V CA -1.123 61.235 62.300 0.096 0.000 0.823 65 V CB 1.080 32.876 31.823 -0.045 0.000 1.010 65 V HN 0.479 nan 8.190 nan 0.000 0.443 66 P HA 0.330 nan 4.420 nan 0.000 0.274 66 P C 0.666 178.003 177.300 0.063 0.000 1.231 66 P CA 0.487 63.630 63.100 0.072 0.000 0.790 66 P CB 1.418 33.147 31.700 0.048 0.000 0.951 67 G N 1.349 110.193 108.800 0.074 0.000 2.131 67 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 67 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 67 G C 0.006 174.957 174.900 0.085 0.000 0.990 67 G CA 0.173 45.311 45.100 0.064 0.000 0.671 67 G HN 0.770 nan 8.290 nan 0.000 0.521 68 I N -2.534 118.115 120.570 0.132 0.000 2.530 68 I HA 0.719 4.889 4.170 -0.000 0.000 0.297 68 I C -0.503 175.756 176.117 0.236 0.000 1.011 68 I CA -1.365 60.041 61.300 0.176 0.000 1.107 68 I CB 1.921 40.063 38.000 0.238 0.000 1.285 68 I HN -0.080 nan 8.210 nan 0.000 0.436 69 D N 4.102 124.668 120.400 0.278 0.000 2.382 69 D HA 0.079 4.719 4.640 -0.000 0.000 0.259 69 D C 0.968 177.565 176.300 0.496 0.000 1.224 69 D CA 0.114 54.334 54.000 0.365 0.000 0.894 69 D CB 1.198 42.239 40.800 0.402 0.000 1.127 69 D HN 0.776 nan 8.370 nan 0.000 0.487 70 T N 0.326 115.088 114.554 0.347 0.000 3.134 70 T HA 0.113 4.463 4.350 -0.000 0.000 0.260 70 T C 0.660 175.464 174.700 0.174 0.000 1.027 70 T CA -0.619 61.623 62.100 0.236 0.000 0.913 70 T CB -0.607 68.334 68.868 0.122 0.000 1.046 70 T HN 0.384 nan 8.240 nan 0.000 0.553 71 N N 0.971 119.827 118.700 0.259 0.000 2.555 71 N HA 0.458 5.198 4.740 -0.000 0.000 0.244 71 N C 1.519 177.130 175.510 0.169 0.000 1.114 71 N CA -0.161 52.933 53.050 0.074 0.000 0.963 71 N CB 0.398 38.790 38.487 -0.158 0.000 1.276 71 N HN 0.318 nan 8.380 nan 0.000 0.510 72 A N 2.417 125.319 122.820 0.136 0.000 2.032 72 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 72 A C 1.960 179.670 177.584 0.210 0.000 1.165 72 A CA 0.954 53.134 52.037 0.239 0.000 0.645 72 A CB -0.569 18.450 19.000 0.031 0.000 0.807 72 A HN 0.817 nan 8.150 nan 0.000 0.453 73 c N -0.610 117.980 118.600 -0.017 0.000 2.485 73 c HA -0.001 4.569 4.570 -0.000 0.000 0.283 73 c C 1.781 175.800 174.090 -0.118 0.000 1.478 73 c CA 0.424 56.701 56.329 -0.086 0.000 1.741 73 c CB -1.868 40.548 42.510 -0.157 0.000 1.675 73 c HN 0.608 nan 8.230 nan 0.000 0.573 74 H N -1.698 117.331 119.070 -0.068 0.000 2.551 74 H HA 0.178 4.734 4.556 -0.000 0.000 0.271 74 H C 1.161 176.089 175.328 -0.666 0.000 0.984 74 H CA 0.644 56.464 56.048 -0.380 0.000 1.164 74 H CB 0.085 29.519 29.762 -0.547 0.000 1.437 74 H HN 0.531 nan 8.280 nan 0.000 0.550 75 F N -0.462 119.600 119.950 0.185 0.000 2.789 75 F HA 0.145 4.672 4.527 -0.000 0.000 0.320 75 F C 0.860 176.740 175.800 0.133 0.000 1.079 75 F CA -0.246 57.854 58.000 0.166 0.000 1.205 75 F CB 0.974 40.097 39.000 0.205 0.000 1.046 75 F HN -0.148 nan 8.300 nan 0.000 0.586 76 V N -3.088 116.964 119.914 0.231 0.000 3.181 76 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 76 V C -0.622 175.537 176.094 0.109 0.000 1.214 76 V CA -1.427 60.983 62.300 0.184 0.000 1.053 76 V CB 1.907 33.843 31.823 0.188 0.000 1.069 76 V HN -0.221 nan 8.190 nan 0.000 0.441 77 K N 1.380 121.862 120.400 0.136 0.000 2.338 77 K HA 0.447 4.767 4.320 -0.000 0.000 0.290 77 K C -0.759 175.873 176.600 0.052 0.000 1.069 77 K CA 0.026 56.375 56.287 0.102 0.000 0.941 77 K CB 0.537 33.119 32.500 0.138 0.000 1.023 77 K HN 0.890 nan 8.250 nan 0.000 0.477 78 c N 4.214 122.818 118.600 0.005 0.000 2.358 78 c HA 0.511 5.081 4.570 -0.000 0.000 0.354 78 c C -1.508 172.582 174.090 -0.001 0.000 1.183 78 c CA -1.264 55.047 56.329 -0.031 0.000 2.150 78 c CB 0.975 43.452 42.510 -0.054 0.000 2.361 78 c HN 0.706 nan 8.230 nan 0.000 0.535 79 P HA 0.279 nan 4.420 nan 0.000 0.272 79 P C -1.287 175.995 177.300 -0.029 0.000 1.240 79 P CA -0.023 63.063 63.100 -0.023 0.000 0.791 79 P CB 0.518 32.214 31.700 -0.007 0.000 0.978 80 L N 0.575 121.747 121.223 -0.085 0.000 2.350 80 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 80 L C 0.192 177.088 176.870 0.043 0.000 1.099 80 L CA -1.087 53.668 54.840 -0.141 0.000 0.808 80 L CB 1.155 43.036 42.059 -0.298 0.000 1.149 80 L HN 0.093 nan 8.230 nan 0.000 0.442 81 V N 2.914 122.949 119.914 0.202 0.000 2.350 81 V HA 0.169 4.289 4.120 -0.000 0.000 0.276 81 V C 0.418 176.604 176.094 0.153 0.000 1.028 81 V CA -0.813 61.581 62.300 0.156 0.000 0.860 81 V CB 1.205 33.112 31.823 0.141 0.000 0.990 81 V HN 0.664 nan 8.190 nan 0.000 0.453 82 K N 3.317 123.771 120.400 0.091 0.000 2.527 82 K HA 0.204 4.524 4.320 -0.000 0.000 0.278 82 K C 1.371 178.010 176.600 0.065 0.000 0.981 82 K CA 1.277 57.611 56.287 0.077 0.000 1.009 82 K CB 0.121 32.650 32.500 0.049 0.000 0.895 82 K HN 1.057 nan 8.250 nan 0.000 0.493 83 G N 2.019 110.856 108.800 0.061 0.000 2.347 83 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.247 83 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.247 83 G C 0.209 175.111 174.900 0.005 0.000 1.037 83 G CA 0.618 45.736 45.100 0.030 0.000 0.622 83 G HN 0.692 nan 8.290 nan 0.000 0.521 84 Q N 0.664 120.474 119.800 0.016 0.000 2.417 84 Q HA 0.524 4.864 4.340 -0.000 0.000 0.241 84 Q C 0.280 176.167 176.000 -0.188 0.000 1.008 84 Q CA -0.158 55.586 55.803 -0.098 0.000 0.901 84 Q CB 0.433 29.104 28.738 -0.110 0.000 1.259 84 Q HN 0.536 nan 8.270 nan 0.000 0.489 85 Q N 1.797 121.360 119.800 -0.395 0.000 2.256 85 Q HA 0.342 4.682 4.340 -0.000 0.000 0.257 85 Q C -1.823 173.729 176.000 -0.746 0.000 0.936 85 Q CA -0.475 55.078 55.803 -0.416 0.000 0.903 85 Q CB 0.848 29.435 28.738 -0.252 0.000 1.263 85 Q HN 0.585 nan 8.270 nan 0.000 0.440 86 Y N 1.062 121.032 120.300 -0.551 0.000 2.536 86 Y HA 0.332 4.882 4.550 -0.000 0.000 0.347 86 Y C -0.937 174.731 175.900 -0.388 0.000 1.000 86 Y CA -1.118 56.675 58.100 -0.511 0.000 1.051 86 Y CB 2.110 40.171 38.460 -0.665 0.000 1.259 86 Y HN 0.665 nan 8.280 nan 0.000 0.468 87 D N 2.336 122.746 120.400 0.017 0.000 2.454 87 D HA 0.314 4.954 4.640 -0.000 0.000 0.247 87 D C -1.409 174.992 176.300 0.170 0.000 1.129 87 D CA -0.192 53.856 54.000 0.080 0.000 0.877 87 D CB 0.595 41.415 40.800 0.034 0.000 1.082 87 D HN 0.555 nan 8.370 nan 0.000 0.537 88 I N 2.970 123.686 120.570 0.243 0.000 2.331 88 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 88 I C -0.682 175.524 176.117 0.149 0.000 0.998 88 I CA -0.682 60.757 61.300 0.232 0.000 1.267 88 I CB 0.509 38.663 38.000 0.257 0.000 1.386 88 I HN 0.192 nan 8.210 nan 0.000 0.476 89 K N 7.859 128.352 120.400 0.156 0.000 2.404 89 K HA 0.258 4.578 4.320 -0.000 0.000 0.257 89 K C -1.513 175.129 176.600 0.070 0.000 1.026 89 K CA -0.423 55.928 56.287 0.107 0.000 0.951 89 K CB 1.214 33.783 32.500 0.115 0.000 1.203 89 K HN 0.470 nan 8.250 nan 0.000 0.446 90 Y N 1.254 121.444 120.300 -0.183 0.000 2.377 90 Y HA 0.250 4.800 4.550 -0.000 0.000 0.339 90 Y C -0.474 175.342 175.900 -0.140 0.000 1.011 90 Y CA -0.552 57.332 58.100 -0.360 0.000 1.093 90 Y CB 1.655 39.857 38.460 -0.430 0.000 1.201 90 Y HN 0.350 nan 8.280 nan 0.000 0.455 91 T N 6.440 120.690 114.554 -0.508 0.000 2.743 91 T HA 0.135 4.485 4.350 -0.000 0.000 0.292 91 T C -1.352 173.197 174.700 -0.253 0.000 0.972 91 T CA -0.197 61.758 62.100 -0.241 0.000 0.967 91 T CB 0.089 68.886 68.868 -0.119 0.000 0.926 91 T HN 0.595 nan 8.240 nan 0.000 0.459 92 W N 4.024 125.246 121.300 -0.130 0.000 2.706 92 W HA 0.599 5.259 4.660 -0.000 0.000 0.346 92 W C -1.037 175.530 176.519 0.080 0.000 1.071 92 W CA -1.248 56.098 57.345 0.002 0.000 1.206 92 W CB 1.053 30.649 29.460 0.226 0.000 1.413 92 W HN 0.711 nan 8.180 nan 0.000 0.542 93 N N 2.149 120.643 118.700 -0.344 0.000 2.572 93 N HA 0.377 5.117 4.740 -0.000 0.000 0.287 93 N C -2.213 172.935 175.510 -0.604 0.000 1.136 93 N CA -0.778 52.065 53.050 -0.346 0.000 0.900 93 N CB 1.301 39.702 38.487 -0.143 0.000 1.484 93 N HN 0.061 nan 8.380 nan 0.000 0.526 94 V N 2.877 122.406 119.914 -0.642 0.000 2.455 94 V HA 0.381 4.500 4.120 -0.000 0.000 0.273 94 V C -1.556 174.361 176.094 -0.295 0.000 1.045 94 V CA -1.087 60.869 62.300 -0.573 0.000 0.976 94 V CB 0.596 32.096 31.823 -0.538 0.000 0.993 94 V HN 0.714 nan 8.190 nan 0.000 0.475 95 P HA 0.140 nan 4.420 nan 0.000 0.269 95 P C 0.099 177.338 177.300 -0.103 0.000 1.215 95 P CA -0.437 62.581 63.100 -0.137 0.000 0.780 95 P CB 1.100 32.733 31.700 -0.111 0.000 0.898 96 K N 1.529 121.887 120.400 -0.070 0.000 2.218 96 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 96 K C 1.746 178.319 176.600 -0.045 0.000 1.046 96 K CA 1.078 57.335 56.287 -0.050 0.000 0.933 96 K CB -0.913 31.566 32.500 -0.035 0.000 0.728 96 K HN 0.329 nan 8.250 nan 0.000 0.454 97 I N 0.684 121.226 120.570 -0.047 0.000 2.614 97 I HA -0.058 4.112 4.170 -0.000 0.000 0.258 97 I C 0.172 176.265 176.117 -0.041 0.000 1.189 97 I CA 0.088 61.366 61.300 -0.038 0.000 1.462 97 I CB -0.667 37.313 38.000 -0.033 0.000 1.092 97 I HN 0.080 nan 8.210 nan 0.000 0.442 98 A N 3.120 125.905 122.820 -0.058 0.000 2.567 98 A HA 0.219 4.539 4.320 -0.000 0.000 0.240 98 A C -2.123 175.435 177.584 -0.043 0.000 1.053 98 A CA -0.710 51.292 52.037 -0.058 0.000 0.755 98 A CB -1.082 17.863 19.000 -0.093 0.000 0.978 98 A HN 0.256 nan 8.150 nan 0.000 0.507 99 P HA 0.194 nan 4.420 nan 0.000 0.274 99 P C -0.578 176.707 177.300 -0.025 0.000 1.231 99 P CA -0.193 62.893 63.100 -0.023 0.000 0.790 99 P CB 0.731 32.422 31.700 -0.016 0.000 0.951 100 K N 0.722 121.110 120.400 -0.019 0.000 2.126 100 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 100 K C 0.251 176.843 176.600 -0.014 0.000 1.007 100 K CA -0.222 56.054 56.287 -0.018 0.000 0.928 100 K CB 0.594 33.088 32.500 -0.009 0.000 1.013 100 K HN 0.418 nan 8.250 nan 0.000 0.473 101 S N 0.142 115.833 115.700 -0.015 0.000 2.565 101 S HA 0.133 4.603 4.470 -0.000 0.000 0.274 101 S C -0.909 173.687 174.600 -0.007 0.000 1.144 101 S CA -0.652 57.542 58.200 -0.010 0.000 0.849 101 S CB 1.182 64.376 63.200 -0.011 0.000 1.103 101 S HN 0.595 nan 8.310 nan 0.000 0.455 102 E N 1.765 121.965 120.200 0.000 0.000 2.501 102 E HA 0.277 4.626 4.350 -0.000 0.000 0.200 102 E C -0.638 175.969 176.600 0.011 0.000 1.016 102 E CA 0.035 56.439 56.400 0.007 0.000 0.921 102 E CB 0.190 29.897 29.700 0.012 0.000 1.034 102 E HN 0.463 nan 8.360 nan 0.000 0.468 103 N N 0.807 119.508 118.700 0.003 0.000 2.725 103 N HA 0.097 4.837 4.740 -0.000 0.000 0.248 103 N C -1.097 174.407 175.510 -0.010 0.000 1.402 103 N CA -0.033 53.017 53.050 -0.001 0.000 0.766 103 N CB 2.257 40.743 38.487 -0.001 0.000 1.223 103 N HN -0.100 nan 8.380 nan 0.000 0.515 104 V N 0.045 119.951 119.914 -0.013 0.000 2.540 104 V HA 0.615 4.735 4.120 -0.000 0.000 0.302 104 V C -0.721 175.356 176.094 -0.028 0.000 1.035 104 V CA -0.450 61.839 62.300 -0.017 0.000 0.873 104 V CB 1.909 33.723 31.823 -0.015 0.000 0.992 104 V HN 0.020 nan 8.190 nan 0.000 0.428 105 V N 6.672 126.567 119.914 -0.032 0.000 2.394 105 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 105 V C -0.046 176.025 176.094 -0.038 0.000 1.031 105 V CA -0.430 61.841 62.300 -0.047 0.000 0.881 105 V CB 1.600 33.392 31.823 -0.053 0.000 0.982 105 V HN 0.773 nan 8.190 nan 0.000 0.451 106 V N 4.430 124.316 119.914 -0.046 0.000 2.384 106 V HA 0.506 4.626 4.120 -0.000 0.000 0.287 106 V C 0.334 176.368 176.094 -0.099 0.000 1.020 106 V CA -0.416 61.842 62.300 -0.071 0.000 0.850 106 V CB 1.958 33.752 31.823 -0.049 0.000 0.987 106 V HN 1.016 nan 8.190 nan 0.000 0.436 107 T N 2.359 116.832 114.554 -0.135 0.000 2.771 107 T HA 0.747 5.097 4.350 -0.000 0.000 0.281 107 T C -0.689 173.890 174.700 -0.201 0.000 0.982 107 T CA -0.657 61.360 62.100 -0.138 0.000 0.978 107 T CB 1.513 70.314 68.868 -0.111 0.000 0.930 107 T HN 0.268 nan 8.240 nan 0.000 0.447 108 V N 3.866 123.666 119.914 -0.190 0.000 2.417 108 V HA 0.632 4.751 4.120 -0.000 0.000 0.291 108 V C 0.054 176.015 176.094 -0.223 0.000 1.024 108 V CA -0.767 61.389 62.300 -0.240 0.000 0.861 108 V CB 1.457 33.150 31.823 -0.216 0.000 0.985 108 V HN 0.989 nan 8.190 nan 0.000 0.436 109 K N 4.571 124.822 120.400 -0.248 0.000 2.427 109 K HA 0.647 4.967 4.320 -0.000 0.000 0.252 109 K C -1.952 174.488 176.600 -0.267 0.000 0.931 109 K CA -0.761 55.391 56.287 -0.225 0.000 0.793 109 K CB 1.932 34.330 32.500 -0.170 0.000 1.211 109 K HN 0.427 nan 8.250 nan 0.000 0.426 110 L N 5.156 126.208 121.223 -0.285 0.000 2.341 110 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 110 L C -0.628 176.111 176.870 -0.218 0.000 1.005 110 L CA -0.876 53.779 54.840 -0.308 0.000 0.818 110 L CB 1.257 43.025 42.059 -0.484 0.000 1.259 110 L HN 0.607 nan 8.230 nan 0.000 0.418 111 I N 1.758 122.227 120.570 -0.168 0.000 2.474 111 I HA 0.739 4.909 4.170 -0.000 0.000 0.294 111 I C 0.658 176.718 176.117 -0.095 0.000 1.005 111 I CA -0.093 61.137 61.300 -0.116 0.000 1.113 111 I CB 2.044 39.990 38.000 -0.091 0.000 1.289 111 I HN 0.625 nan 8.210 nan 0.000 0.436 112 G N 2.337 111.094 108.800 -0.072 0.000 3.016 112 G HA2 0.339 4.299 3.960 -0.000 0.000 0.270 112 G HA3 0.339 4.299 3.960 -0.000 0.000 0.270 112 G C -0.026 174.850 174.900 -0.041 0.000 1.352 112 G CA -0.334 44.734 45.100 -0.055 0.000 1.060 112 G HN 0.505 nan 8.290 nan 0.000 0.538 113 D N -0.124 120.257 120.400 -0.032 0.000 2.123 113 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 113 D C 1.431 177.719 176.300 -0.020 0.000 0.992 113 D CA 1.267 55.253 54.000 -0.024 0.000 0.833 113 D CB 0.007 40.795 40.800 -0.019 0.000 0.954 113 D HN 0.373 nan 8.370 nan 0.000 0.455 114 N N -0.141 118.548 118.700 -0.018 0.000 2.295 114 N HA 0.409 5.149 4.740 -0.000 0.000 0.221 114 N C 0.553 176.052 175.510 -0.019 0.000 1.129 114 N CA 0.352 53.394 53.050 -0.015 0.000 0.836 114 N CB 1.367 39.849 38.487 -0.008 0.000 1.040 114 N HN 0.194 nan 8.380 nan 0.000 0.494 115 G N -1.059 107.725 108.800 -0.027 0.000 2.352 115 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.324 115 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.324 115 G C -1.058 173.815 174.900 -0.044 0.000 1.249 115 G CA -0.927 44.154 45.100 -0.032 0.000 1.053 115 G HN -0.021 nan 8.290 nan 0.000 0.492 116 V N 1.378 121.262 119.914 -0.049 0.000 2.557 116 V HA 0.133 4.253 4.120 -0.000 0.000 0.301 116 V C 1.716 177.769 176.094 -0.070 0.000 1.026 116 V CA 0.465 62.724 62.300 -0.069 0.000 1.137 116 V CB 1.004 32.788 31.823 -0.065 0.000 0.917 116 V HN 0.709 nan 8.190 nan 0.000 0.484 117 L N 4.863 126.022 121.223 -0.108 0.000 2.130 117 L HA 0.483 4.823 4.340 -0.000 0.000 0.200 117 L C 0.916 177.702 176.870 -0.138 0.000 1.075 117 L CA 1.808 56.582 54.840 -0.109 0.000 0.768 117 L CB -0.383 41.568 42.059 -0.180 0.000 0.933 117 L HN 0.859 nan 8.230 nan 0.000 0.451 118 A N -2.623 120.061 122.820 -0.227 0.000 2.612 118 A HA 0.599 4.919 4.320 -0.000 0.000 0.293 118 A C -1.678 175.791 177.584 -0.192 0.000 1.075 118 A CA -0.471 51.441 52.037 -0.209 0.000 0.680 118 A CB 1.184 19.981 19.000 -0.338 0.000 1.279 118 A HN 0.064 nan 8.150 nan 0.000 0.411 119 c N 1.092 119.611 118.600 -0.135 0.000 2.752 119 c HA 0.867 5.437 4.570 -0.000 0.000 0.360 119 c C -0.370 173.664 174.090 -0.093 0.000 1.081 119 c CA 0.639 56.895 56.329 -0.121 0.000 1.272 119 c CB 0.220 42.673 42.510 -0.096 0.000 1.754 119 c HN 2.031 nan 8.230 nan 0.000 0.483 120 A N 5.818 128.579 122.820 -0.099 0.000 2.515 120 A HA 0.907 5.227 4.320 -0.000 0.000 0.298 120 A C -1.430 176.110 177.584 -0.074 0.000 1.059 120 A CA -0.469 51.525 52.037 -0.072 0.000 0.698 120 A CB 1.095 20.058 19.000 -0.061 0.000 1.289 120 A HN 0.827 nan 8.150 nan 0.000 0.404 121 I N 1.401 121.937 120.570 -0.058 0.000 2.436 121 I HA 0.562 4.732 4.170 -0.000 0.000 0.289 121 I C 0.329 176.417 176.117 -0.049 0.000 1.010 121 I CA -0.561 60.703 61.300 -0.060 0.000 1.098 121 I CB 2.100 40.063 38.000 -0.061 0.000 1.266 121 I HN 0.732 nan 8.210 nan 0.000 0.434 122 A N 3.365 126.160 122.820 -0.042 0.000 2.256 122 A HA 0.487 4.807 4.320 -0.000 0.000 0.317 122 A C 0.741 178.280 177.584 -0.074 0.000 1.318 122 A CA -0.392 51.632 52.037 -0.021 0.000 0.894 122 A CB 0.306 19.329 19.000 0.039 0.000 1.165 122 A HN 0.834 nan 8.150 nan 0.000 0.525 123 T N -1.171 113.272 114.554 -0.184 0.000 3.107 123 T HA 0.084 4.434 4.350 -0.000 0.000 0.249 123 T C 0.362 174.810 174.700 -0.420 0.000 1.096 123 T CA 0.660 62.574 62.100 -0.309 0.000 1.012 123 T CB -0.315 68.322 68.868 -0.384 0.000 0.977 123 T HN 0.638 nan 8.240 nan 0.000 0.527 124 H N 0.948 120.031 119.070 0.021 0.000 2.490 124 H HA 0.469 5.024 4.556 -0.000 0.000 0.285 124 H C 1.014 176.357 175.328 0.026 0.000 1.127 124 H CA -0.577 55.486 56.048 0.024 0.000 0.993 124 H CB 0.028 29.809 29.762 0.031 0.000 1.653 124 H HN 0.483 nan 8.280 nan 0.000 0.557 125 G N 0.628 109.463 108.800 0.059 0.000 2.476 125 G HA2 0.447 4.407 3.960 -0.000 0.000 0.269 125 G HA3 0.447 4.407 3.960 -0.000 0.000 0.269 125 G C -0.301 174.605 174.900 0.010 0.000 1.195 125 G CA -0.462 44.658 45.100 0.034 0.000 0.843 125 G HN 0.141 nan 8.290 nan 0.000 0.545 126 K N 0.558 120.946 120.400 -0.020 0.000 2.535 126 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 126 K C -1.116 175.438 176.600 -0.076 0.000 0.942 126 K CA -0.554 55.714 56.287 -0.031 0.000 0.798 126 K CB 2.615 35.109 32.500 -0.010 0.000 1.267 126 K HN 0.349 nan 8.250 nan 0.000 0.434 127 I N 3.739 124.270 120.570 -0.064 0.000 2.354 127 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 127 I C -0.044 176.045 176.117 -0.047 0.000 0.989 127 I CA -0.476 60.775 61.300 -0.081 0.000 1.188 127 I CB 1.063 39.019 38.000 -0.074 0.000 1.342 127 I HN 0.449 nan 8.210 nan 0.000 0.457 128 R N 3.721 124.198 120.500 -0.037 0.000 2.781 128 R HA 0.406 4.746 4.340 -0.000 0.000 0.268 128 R C -1.328 175.021 176.300 0.081 0.000 1.047 128 R CA -1.107 55.005 56.100 0.021 0.000 0.925 128 R CB 1.145 31.467 30.300 0.037 0.000 1.246 128 R HN 0.422 nan 8.270 nan 0.000 0.456 129 D N 0.000 120.459 120.400 0.099 0.000 6.856 129 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 129 D CA 0.000 54.062 54.000 0.102 0.000 0.868 129 D CB 0.000 40.827 40.800 0.045 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683