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 2r0x_1_A DATA FIRST_RESID 2 DATA SEQUENCE VEVSQFKDAX AQLASAVHIV TTSGETGQHG FTASAVCSVT DSPPTLLVCI DATA SEQUENCE NSNARAYEHF VKNRVLXVNT LTAEQSSLSN IFASPLSQEE RFSNASWTTL DATA SEQUENCE TTGSPXLQDA LINFDCEITE IKHVGTHDIL ICKIVDIHQS NAKNALVYRN DATA SEQUENCE RVYHSV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.089 176.094 -0.008 0.000 1.182 2 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 2 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 3 E N 0.412 120.625 120.200 0.022 0.000 2.383 3 E HA 0.402 4.762 4.350 0.016 0.000 0.264 3 E C 0.928 177.572 176.600 0.073 0.000 1.050 3 E CA 0.263 56.684 56.400 0.034 0.000 0.896 3 E CB 1.747 31.468 29.700 0.034 0.000 0.982 3 E HN 0.906 nan 8.360 nan 0.000 0.424 4 V N 1.848 121.805 119.914 0.073 0.000 2.343 4 V HA -0.266 3.864 4.120 0.016 0.000 0.247 4 V C 2.578 178.761 176.094 0.148 0.000 1.051 4 V CA 2.400 64.779 62.300 0.132 0.000 1.036 4 V CB -0.813 31.069 31.823 0.098 0.000 0.654 4 V HN 0.909 nan 8.190 nan 0.000 0.451 5 S N -0.253 115.500 115.700 0.088 0.000 2.368 5 S HA -0.299 4.181 4.470 0.016 0.000 0.225 5 S C 2.005 176.642 174.600 0.061 0.000 1.030 5 S CA 1.853 60.089 58.200 0.061 0.000 0.999 5 S CB -0.599 62.624 63.200 0.038 0.000 0.844 5 S HN 0.549 nan 8.310 nan 0.000 0.459 6 Q N 0.453 120.299 119.800 0.077 0.000 2.084 6 Q HA -0.063 4.287 4.340 0.016 0.000 0.202 6 Q C 1.861 177.932 176.000 0.118 0.000 0.978 6 Q CA 1.463 57.311 55.803 0.075 0.000 0.844 6 Q CB -1.163 27.617 28.738 0.070 0.000 0.898 6 Q HN 0.807 nan 8.270 nan 0.000 0.426 7 F N 1.231 121.179 119.950 -0.004 0.000 2.134 7 F HA 0.029 4.566 4.527 0.016 0.000 0.299 7 F C 2.056 177.854 175.800 -0.003 0.000 1.097 7 F CA 2.039 60.036 58.000 -0.006 0.000 1.264 7 F CB -0.320 38.676 39.000 -0.007 0.000 1.001 7 F HN 0.218 nan 8.300 nan 0.000 0.479 8 K N -0.115 120.222 120.400 -0.104 0.000 2.057 8 K HA -0.171 4.159 4.320 0.016 0.000 0.207 8 K C 1.746 178.241 176.600 -0.175 0.000 1.049 8 K CA 1.620 57.777 56.287 -0.216 0.000 0.931 8 K CB -0.333 32.131 32.500 -0.060 0.000 0.714 8 K HN 0.241 nan 8.250 nan 0.000 0.440 9 D N 0.806 121.151 120.400 -0.091 0.000 2.144 9 D HA -0.037 4.613 4.640 0.016 0.000 0.200 9 D C 0.920 177.164 176.300 -0.095 0.000 0.978 9 D CA 0.714 54.668 54.000 -0.076 0.000 0.833 9 D CB -0.267 40.512 40.800 -0.036 0.000 0.961 9 D HN 0.192 nan 8.370 nan 0.000 0.470 13 Q N -0.441 119.284 119.800 -0.126 0.000 2.425 13 Q HA 0.198 4.548 4.340 0.016 0.000 0.204 13 Q C 0.089 176.032 176.000 -0.095 0.000 0.933 13 Q CA 0.167 55.907 55.803 -0.105 0.000 0.939 13 Q CB 0.265 28.957 28.738 -0.077 0.000 1.044 13 Q HN 0.520 nan 8.270 nan 0.000 0.513 14 L N 1.245 122.413 121.223 -0.091 0.000 2.313 14 L HA 0.314 4.664 4.340 0.016 0.000 0.282 14 L C -0.483 176.356 176.870 -0.052 0.000 1.092 14 L CA -0.262 54.543 54.840 -0.059 0.000 0.831 14 L CB 0.576 42.608 42.059 -0.045 0.000 1.159 14 L HN -0.066 nan 8.230 nan 0.000 0.442 15 A N 4.119 126.912 122.820 -0.044 0.000 2.409 15 A HA 0.655 4.985 4.320 0.016 0.000 0.262 15 A C -0.033 177.570 177.584 0.031 0.000 1.113 15 A CA -0.204 51.816 52.037 -0.028 0.000 0.790 15 A CB 0.055 19.023 19.000 -0.053 0.000 1.046 15 A HN 0.774 nan 8.150 nan 0.000 0.496 16 S N 0.760 116.512 115.700 0.086 0.000 2.538 16 S HA 0.655 5.135 4.470 0.016 0.000 0.288 16 S C 0.227 174.898 174.600 0.119 0.000 1.108 16 S CA -0.120 58.151 58.200 0.117 0.000 0.971 16 S CB 1.705 65.000 63.200 0.158 0.000 1.041 16 S HN 1.365 nan 8.310 nan 0.000 0.483 17 A N 2.210 125.077 122.820 0.078 0.000 2.492 17 A HA 0.522 4.852 4.320 0.016 0.000 0.236 17 A C -0.220 177.270 177.584 -0.157 0.000 1.078 17 A CA -0.109 51.907 52.037 -0.035 0.000 0.773 17 A CB 0.053 19.024 19.000 -0.049 0.000 1.023 17 A HN 0.679 nan 8.150 nan 0.000 0.504 18 V N 3.342 123.061 119.914 -0.324 0.000 2.540 18 V HA 0.478 4.608 4.120 0.016 0.000 0.302 18 V C -0.375 175.402 176.094 -0.528 0.000 1.035 18 V CA -0.570 61.564 62.300 -0.276 0.000 0.873 18 V CB 1.447 33.240 31.823 -0.051 0.000 0.992 18 V HN 0.975 nan 8.190 nan 0.000 0.428 19 H N 3.997 123.063 119.070 -0.006 0.000 2.821 19 H HA 0.608 5.174 4.556 0.017 0.000 0.373 19 H C -1.114 174.147 175.328 -0.112 0.000 1.165 19 H CA -0.722 55.300 56.048 -0.042 0.000 1.154 19 H CB 2.886 32.627 29.762 -0.034 0.000 1.765 19 H HN 0.443 nan 8.280 nan 0.000 0.549 20 I N 2.331 122.877 120.570 -0.039 0.000 2.355 20 I HA 0.158 4.338 4.170 0.016 0.000 0.288 20 I C -0.213 175.796 176.117 -0.181 0.000 0.999 20 I CA -0.783 60.397 61.300 -0.200 0.000 1.163 20 I CB 1.634 39.399 38.000 -0.392 0.000 1.316 20 I HN 0.097 nan 8.210 nan 0.000 0.454 21 V N 5.585 125.279 119.914 -0.367 0.000 2.394 21 V HA 0.481 4.611 4.120 0.016 0.000 0.282 21 V C 0.381 176.471 176.094 -0.006 0.000 1.031 21 V CA -0.276 61.833 62.300 -0.318 0.000 0.881 21 V CB 1.498 32.842 31.823 -0.799 0.000 0.982 21 V HN 0.871 nan 8.190 nan 0.000 0.451 22 T N 0.915 115.622 114.554 0.254 0.000 2.916 22 T HA 0.805 5.165 4.350 0.016 0.000 0.292 22 T C -0.470 174.413 174.700 0.305 0.000 1.064 22 T CA -0.702 61.618 62.100 0.367 0.000 1.011 22 T CB 2.266 71.281 68.868 0.246 0.000 1.152 22 T HN 0.645 nan 8.240 nan 0.000 0.510 23 T N -0.468 114.105 114.554 0.031 0.000 2.792 23 T HA 0.638 4.998 4.350 0.016 0.000 0.303 23 T C -0.362 174.246 174.700 -0.153 0.000 1.310 23 T CA -0.386 61.606 62.100 -0.180 0.000 1.007 23 T CB 1.804 70.275 68.868 -0.661 0.000 1.335 23 T HN 0.952 nan 8.240 nan 0.000 0.504 24 S N 0.050 115.671 115.700 -0.132 0.000 2.566 24 S HA 0.970 5.449 4.470 0.016 0.000 0.277 24 S C 0.335 174.904 174.600 -0.052 0.000 1.150 24 S CA 0.492 58.612 58.200 -0.133 0.000 1.032 24 S CB 0.627 63.763 63.200 -0.107 0.000 1.157 24 S HN 1.494 nan 8.310 nan 0.000 0.507 25 G N -0.511 108.251 108.800 -0.063 0.000 2.313 25 G HA2 0.266 4.235 3.960 0.016 0.000 0.296 25 G HA3 0.266 4.235 3.960 0.016 0.000 0.296 25 G C -0.532 174.349 174.900 -0.031 0.000 1.356 25 G CA 0.131 45.234 45.100 0.005 0.000 0.833 25 G HN 0.681 nan 8.290 nan 0.000 0.552 26 E N -1.776 118.424 120.200 -0.000 0.000 2.476 26 E HA 0.193 4.553 4.350 0.016 0.000 0.199 26 E C 1.739 178.340 176.600 0.002 0.000 1.021 26 E CA 1.021 57.411 56.400 -0.016 0.000 0.907 26 E CB 0.069 29.762 29.700 -0.011 0.000 0.974 26 E HN 0.729 nan 8.360 nan 0.000 0.489 27 T N 0.742 115.336 114.554 0.066 0.000 3.007 27 T HA 0.281 4.641 4.350 0.016 0.000 0.270 27 T C 1.156 175.819 174.700 -0.061 0.000 1.107 27 T CA 1.278 63.435 62.100 0.096 0.000 1.118 27 T CB -0.321 68.717 68.868 0.284 0.000 0.889 27 T HN 0.472 nan 8.240 nan 0.000 0.506 28 G N -0.317 108.400 108.800 -0.139 0.000 2.416 28 G HA2 -0.026 3.944 3.960 0.016 0.000 0.203 28 G HA3 -0.026 3.944 3.960 0.016 0.000 0.203 28 G C -1.050 173.494 174.900 -0.592 0.000 1.227 28 G CA -0.338 44.560 45.100 -0.336 0.000 1.041 28 G HN 0.694 nan 8.290 nan 0.000 0.546 29 Q N 0.704 120.007 119.800 -0.828 0.000 2.299 29 Q HA 0.615 4.965 4.340 0.016 0.000 0.246 29 Q C -0.423 174.871 176.000 -1.177 0.000 0.935 29 Q CA -0.203 54.947 55.803 -1.088 0.000 0.887 29 Q CB 1.013 28.637 28.738 -1.856 0.000 1.223 29 Q HN 0.595 nan 8.270 nan 0.000 0.439 30 H N -0.179 118.721 119.070 -0.282 0.000 2.894 30 H HA 0.712 5.277 4.556 0.016 0.000 0.367 30 H C -0.517 175.083 175.328 0.453 0.000 1.144 30 H CA -0.663 55.423 56.048 0.063 0.000 1.180 30 H CB 2.176 31.807 29.762 -0.218 0.000 1.758 30 H HN 0.869 nan 8.280 nan 0.000 0.541 31 G N 1.060 110.321 108.800 0.768 0.000 2.608 31 G HA2 0.528 4.498 3.960 0.016 0.000 0.291 31 G HA3 0.528 4.498 3.960 0.016 0.000 0.291 31 G C -1.997 173.387 174.900 0.806 0.000 1.425 31 G CA -0.850 44.700 45.100 0.750 0.000 0.787 31 G HN 0.462 nan 8.290 nan 0.000 0.484 32 F N -1.761 118.450 119.950 0.434 0.000 2.678 32 F HA 0.753 5.290 4.527 0.017 0.000 0.308 32 F C -0.391 175.535 175.800 0.211 0.000 1.118 32 F CA -1.228 56.969 58.000 0.329 0.000 0.959 32 F CB 1.060 40.185 39.000 0.210 0.000 1.305 32 F HN 0.486 nan 8.300 nan 0.000 0.443 33 T N 2.424 117.152 114.554 0.290 0.000 2.884 33 T HA 0.664 5.023 4.350 0.016 0.000 0.298 33 T C -0.163 174.646 174.700 0.182 0.000 0.998 33 T CA 0.356 62.536 62.100 0.134 0.000 1.124 33 T CB 0.819 69.780 68.868 0.156 0.000 0.931 33 T HN 0.976 nan 8.240 nan 0.000 0.531 34 A N 1.766 124.635 122.820 0.083 0.000 2.475 34 A HA 0.670 4.999 4.320 0.016 0.000 0.301 34 A C 0.767 178.473 177.584 0.203 0.000 1.059 34 A CA -0.667 51.473 52.037 0.172 0.000 0.710 34 A CB 1.407 20.470 19.000 0.105 0.000 1.288 34 A HN 0.775 nan 8.150 nan 0.000 0.408 35 S N 0.472 116.289 115.700 0.195 0.000 2.524 35 S HA 0.353 4.833 4.470 0.016 0.000 0.222 35 S C 0.965 175.681 174.600 0.193 0.000 1.040 35 S CA 0.714 59.042 58.200 0.213 0.000 0.915 35 S CB 0.190 63.487 63.200 0.163 0.000 0.831 35 S HN 1.770 nan 8.310 nan 0.000 0.492 36 A N 2.079 124.988 122.820 0.148 0.000 3.056 36 A HA 0.647 4.977 4.320 0.016 0.000 0.274 36 A C -0.364 177.250 177.584 0.050 0.000 1.661 36 A CA -0.386 51.709 52.037 0.098 0.000 1.363 36 A CB -0.561 18.497 19.000 0.096 0.000 1.139 36 A HN 0.330 nan 8.150 nan 0.000 0.598 37 V N 0.939 120.856 119.914 0.005 0.000 2.623 37 V HA 0.388 4.518 4.120 0.016 0.000 0.304 37 V C -0.392 175.641 176.094 -0.101 0.000 1.054 37 V CA -0.612 61.607 62.300 -0.134 0.000 0.882 37 V CB 1.377 32.931 31.823 -0.449 0.000 1.002 37 V HN 0.756 nan 8.190 nan 0.000 0.424 38 C N 2.081 121.316 119.300 -0.109 0.000 2.889 38 C HA 0.670 5.139 4.460 0.016 0.000 0.307 38 C C 0.573 175.490 174.990 -0.121 0.000 1.251 38 C CA -0.714 58.256 59.018 -0.079 0.000 1.593 38 C CB 2.182 29.901 27.740 -0.035 0.000 2.104 38 C HN 0.830 nan 8.230 nan 0.000 0.476 39 S N 0.493 116.134 115.700 -0.098 0.000 2.474 39 S HA 0.278 4.758 4.470 0.016 0.000 0.276 39 S C 0.535 175.101 174.600 -0.056 0.000 1.227 39 S CA -0.145 57.997 58.200 -0.096 0.000 1.050 39 S CB 0.855 64.016 63.200 -0.064 0.000 0.939 39 S HN 0.709 nan 8.310 nan 0.000 0.490 40 V N 4.409 124.291 119.914 -0.054 0.000 2.795 40 V HA 0.323 4.453 4.120 0.016 0.000 0.243 40 V C 0.780 176.862 176.094 -0.019 0.000 1.069 40 V CA 1.608 63.889 62.300 -0.031 0.000 1.089 40 V CB 0.544 32.350 31.823 -0.027 0.000 0.756 40 V HN 0.878 nan 8.190 nan 0.000 0.471 41 T N -1.856 112.687 114.554 -0.018 0.000 2.786 41 T HA 0.296 4.656 4.350 0.016 0.000 0.316 41 T C -0.838 173.861 174.700 -0.002 0.000 1.503 41 T CA -0.096 61.999 62.100 -0.007 0.000 1.019 41 T CB 1.711 70.577 68.868 -0.004 0.000 1.415 41 T HN 0.184 nan 8.240 nan 0.000 0.496 42 D N 1.233 121.636 120.400 0.006 0.000 2.360 42 D HA 0.160 4.810 4.640 0.016 0.000 0.210 42 D C 0.627 176.935 176.300 0.014 0.000 1.047 42 D CA 0.423 54.431 54.000 0.013 0.000 0.854 42 D CB 0.459 41.268 40.800 0.015 0.000 0.936 42 D HN 0.475 nan 8.370 nan 0.000 0.514 43 S N 1.211 116.917 115.700 0.010 0.000 2.130 43 S HA 0.474 4.954 4.470 0.016 0.000 0.165 43 S C -2.436 172.169 174.600 0.009 0.000 1.677 43 S CA -1.079 57.127 58.200 0.010 0.000 1.227 43 S CB 1.729 64.935 63.200 0.009 0.000 1.115 43 S HN -0.129 nan 8.310 nan 0.000 0.452 44 P HA 0.564 nan 4.420 nan 0.000 0.284 44 P C -3.187 174.123 177.300 0.017 0.000 1.287 44 P CA -2.332 60.778 63.100 0.016 0.000 0.824 44 P CB -0.358 31.353 31.700 0.019 0.000 1.180 45 P HA 0.089 nan 4.420 nan 0.000 0.260 45 P C -0.645 176.664 177.300 0.015 0.000 1.185 45 P CA 1.080 64.197 63.100 0.027 0.000 0.763 45 P CB -0.110 31.623 31.700 0.055 0.000 0.776 46 T N 4.021 118.568 114.554 -0.010 0.000 2.993 46 T HA 0.500 4.860 4.350 0.016 0.000 0.312 46 T C -0.373 174.284 174.700 -0.072 0.000 1.115 46 T CA -0.563 61.520 62.100 -0.028 0.000 1.027 46 T CB 0.789 69.648 68.868 -0.016 0.000 1.116 46 T HN 0.073 nan 8.240 nan 0.000 0.464 47 L N 2.318 123.480 121.223 -0.102 0.000 2.313 47 L HA 0.702 5.052 4.340 0.016 0.000 0.268 47 L C -0.733 176.081 176.870 -0.093 0.000 1.010 47 L CA -1.278 53.470 54.840 -0.153 0.000 0.814 47 L CB 1.255 43.154 42.059 -0.266 0.000 1.304 47 L HN 0.346 nan 8.230 nan 0.000 0.441 48 L N 1.496 122.661 121.223 -0.096 0.000 2.346 48 L HA 0.636 4.986 4.340 0.016 0.000 0.276 48 L C -0.937 175.896 176.870 -0.061 0.000 1.006 48 L CA -0.815 53.994 54.840 -0.053 0.000 0.817 48 L CB 2.184 44.224 42.059 -0.032 0.000 1.272 48 L HN 0.222 nan 8.230 nan 0.000 0.421 49 V N 1.334 121.237 119.914 -0.018 0.000 2.531 49 V HA 0.340 4.470 4.120 0.016 0.000 0.301 49 V C -0.282 175.855 176.094 0.071 0.000 1.034 49 V CA -0.626 61.678 62.300 0.008 0.000 0.865 49 V CB 1.974 33.802 31.823 0.008 0.000 0.995 49 V HN 0.845 nan 8.190 nan 0.000 0.424 50 C N 5.835 125.198 119.300 0.104 0.000 2.388 50 C HA 0.719 5.189 4.460 0.016 0.000 0.362 50 C C 0.156 175.267 174.990 0.203 0.000 1.266 50 C CA -0.525 58.581 59.018 0.146 0.000 2.028 50 C CB 0.146 27.962 27.740 0.126 0.000 2.440 50 C HN 0.844 nan 8.230 nan 0.000 0.547 51 I N 3.087 123.754 120.570 0.161 0.000 2.686 51 I HA 0.319 4.498 4.170 0.016 0.000 0.295 51 I C -0.697 175.329 176.117 -0.151 0.000 1.114 51 I CA -0.244 61.041 61.300 -0.024 0.000 1.038 51 I CB 1.323 39.265 38.000 -0.096 0.000 1.238 51 I HN 0.638 nan 8.210 nan 0.000 0.420 52 N N 4.067 122.523 118.700 -0.407 0.000 2.420 52 N HA 0.027 4.777 4.740 0.016 0.000 0.262 52 N C 0.835 175.994 175.510 -0.584 0.000 1.144 52 N CA 0.403 53.000 53.050 -0.756 0.000 0.952 52 N CB 1.215 39.345 38.487 -0.594 0.000 1.081 52 N HN 0.688 nan 8.380 nan 0.000 0.480 53 S N 2.637 117.912 115.700 -0.709 0.000 2.603 53 S HA 0.033 4.513 4.470 0.016 0.000 0.229 53 S C 0.724 174.851 174.600 -0.789 0.000 0.972 53 S CA 0.242 57.721 58.200 -1.201 0.000 0.935 53 S CB -0.018 62.531 63.200 -1.086 0.000 0.769 53 S HN 0.589 nan 8.310 nan 0.000 0.536 54 N N 1.519 119.951 118.700 -0.448 0.000 2.236 54 N HA 0.297 5.047 4.740 0.016 0.000 0.196 54 N C 0.462 175.879 175.510 -0.155 0.000 1.114 54 N CA 0.407 53.308 53.050 -0.248 0.000 0.859 54 N CB 0.391 38.762 38.487 -0.193 0.000 0.982 54 N HN 0.519 nan 8.380 nan 0.000 0.493 55 A N 1.288 124.007 122.820 -0.168 0.000 2.386 55 A HA 0.144 4.474 4.320 0.016 0.000 0.248 55 A C 1.544 179.137 177.584 0.014 0.000 1.082 55 A CA -0.363 51.621 52.037 -0.088 0.000 0.789 55 A CB 0.707 19.610 19.000 -0.162 0.000 1.025 55 A HN 0.214 nan 8.150 nan 0.000 0.490 56 R N 1.333 121.864 120.500 0.052 0.000 2.103 56 R HA -0.215 4.135 4.340 0.016 0.000 0.242 56 R C 1.977 178.408 176.300 0.218 0.000 1.142 56 R CA 2.078 58.250 56.100 0.119 0.000 0.960 56 R CB -0.492 29.890 30.300 0.135 0.000 0.858 56 R HN 0.828 nan 8.270 nan 0.000 0.439 57 A N 0.112 123.079 122.820 0.244 0.000 1.940 57 A HA -0.239 4.091 4.320 0.016 0.000 0.219 57 A C 1.986 179.844 177.584 0.457 0.000 1.176 57 A CA 1.462 53.757 52.037 0.430 0.000 0.631 57 A CB -0.904 18.264 19.000 0.281 0.000 0.814 57 A HN 0.663 nan 8.150 nan 0.000 0.446 58 Y N 1.803 122.155 120.300 0.088 0.000 2.097 58 Y HA -0.307 4.253 4.550 0.017 0.000 0.282 58 Y C 2.356 178.309 175.900 0.089 0.000 1.152 58 Y CA 2.576 60.712 58.100 0.061 0.000 1.136 58 Y CB -0.530 37.893 38.460 -0.061 0.000 0.975 58 Y HN 0.605 nan 8.280 nan 0.000 0.498 59 E N -1.221 118.910 120.200 -0.115 0.000 2.160 59 E HA -0.261 4.098 4.350 0.016 0.000 0.195 59 E C 1.786 178.165 176.600 -0.368 0.000 0.991 59 E CA 2.048 58.253 56.400 -0.324 0.000 0.810 59 E CB -0.859 28.660 29.700 -0.302 0.000 0.742 59 E HN 0.592 nan 8.360 nan 0.000 0.466 60 H N -0.570 118.391 119.070 -0.181 0.000 2.389 60 H HA -0.037 4.528 4.556 0.016 0.000 0.299 60 H C 1.729 176.846 175.328 -0.352 0.000 1.081 60 H CA 1.442 57.279 56.048 -0.351 0.000 1.345 60 H CB -0.345 29.029 29.762 -0.647 0.000 1.393 60 H HN 0.277 nan 8.280 nan 0.000 0.520 61 F N 0.364 120.293 119.950 -0.035 0.000 2.163 61 F HA -0.130 4.405 4.527 0.014 0.000 0.297 61 F C 2.674 178.397 175.800 -0.129 0.000 1.094 61 F CA 0.513 58.495 58.000 -0.031 0.000 1.290 61 F CB -0.635 38.385 39.000 0.033 0.000 1.017 61 F HN -0.126 nan 8.300 nan 0.000 0.483 62 V N -0.088 119.745 119.914 -0.135 0.000 2.332 62 V HA -0.329 3.801 4.120 0.016 0.000 0.248 62 V C 2.494 178.522 176.094 -0.109 0.000 1.055 62 V CA 2.216 64.403 62.300 -0.189 0.000 1.038 62 V CB -0.885 30.720 31.823 -0.363 0.000 0.651 62 V HN 0.319 nan 8.190 nan 0.000 0.450 63 K N 0.313 120.638 120.400 -0.125 0.000 2.025 63 K HA -0.143 4.187 4.320 0.016 0.000 0.207 63 K C 1.752 178.313 176.600 -0.063 0.000 1.049 63 K CA 2.138 58.371 56.287 -0.091 0.000 0.933 63 K CB -0.738 31.701 32.500 -0.103 0.000 0.714 63 K HN 0.781 nan 8.250 nan 0.000 0.438 64 N N -0.407 118.249 118.700 -0.074 0.000 2.395 64 N HA 0.148 4.897 4.740 0.016 0.000 0.175 64 N C 0.041 175.536 175.510 -0.025 0.000 1.029 64 N CA 0.336 53.350 53.050 -0.059 0.000 0.897 64 N CB 0.222 38.651 38.487 -0.097 0.000 0.991 64 N HN 0.124 nan 8.380 nan 0.000 0.441 65 R N -0.410 120.089 120.500 -0.001 0.000 3.758 65 R HA -0.118 4.232 4.340 0.016 0.000 0.299 65 R C -0.971 175.360 176.300 0.052 0.000 1.182 65 R CA 0.705 56.825 56.100 0.033 0.000 0.809 65 R CB -2.789 27.521 30.300 0.016 0.000 1.249 65 R HN 0.311 nan 8.270 nan 0.000 0.497 66 V N -2.819 117.130 119.914 0.060 0.000 3.049 66 V HA 0.922 5.052 4.120 0.016 0.000 0.309 66 V C -0.167 176.009 176.094 0.137 0.000 1.148 66 V CA -1.186 61.162 62.300 0.080 0.000 0.990 66 V CB 2.768 34.618 31.823 0.045 0.000 1.039 66 V HN 0.155 nan 8.190 nan 0.000 0.430 70 N N 2.663 121.463 118.700 0.165 0.000 2.609 70 N HA 0.325 5.075 4.740 0.016 0.000 0.234 70 N C -0.160 175.434 175.510 0.141 0.000 1.001 70 N CA -0.307 52.815 53.050 0.121 0.000 0.926 70 N CB 1.968 40.482 38.487 0.045 0.000 1.130 70 N HN 0.641 nan 8.380 nan 0.000 0.510 71 T N 2.568 117.251 114.554 0.214 0.000 2.851 71 T HA 0.268 4.628 4.350 0.016 0.000 0.298 71 T C 0.943 175.637 174.700 -0.011 0.000 0.977 71 T CA -0.237 61.963 62.100 0.167 0.000 1.126 71 T CB 0.859 69.905 68.868 0.297 0.000 0.916 71 T HN 0.148 nan 8.240 nan 0.000 0.529 72 L N 3.404 124.567 121.223 -0.101 0.000 2.357 72 L HA 0.406 4.756 4.340 0.016 0.000 0.273 72 L C 1.465 178.281 176.870 -0.090 0.000 1.080 72 L CA -0.975 53.799 54.840 -0.110 0.000 0.803 72 L CB 0.964 42.939 42.059 -0.139 0.000 1.174 72 L HN 0.738 nan 8.230 nan 0.000 0.443 73 T N -1.049 113.452 114.554 -0.089 0.000 2.816 73 T HA 0.299 4.659 4.350 0.016 0.000 0.282 73 T C 1.170 175.819 174.700 -0.084 0.000 0.993 73 T CA -0.104 61.953 62.100 -0.072 0.000 0.994 73 T CB 1.425 70.252 68.868 -0.068 0.000 1.025 73 T HN 0.653 nan 8.240 nan 0.000 0.529 74 A N 0.289 123.073 122.820 -0.060 0.000 2.070 74 A HA -0.008 4.322 4.320 0.016 0.000 0.220 74 A C 1.940 179.470 177.584 -0.091 0.000 1.159 74 A CA 1.334 53.335 52.037 -0.060 0.000 0.656 74 A CB -0.894 18.092 19.000 -0.023 0.000 0.800 74 A HN 0.885 nan 8.150 nan 0.000 0.453 75 E N -0.326 119.821 120.200 -0.088 0.000 2.489 75 E HA 0.017 4.377 4.350 0.016 0.000 0.193 75 E C 1.064 177.593 176.600 -0.119 0.000 1.057 75 E CA 0.407 56.752 56.400 -0.091 0.000 0.866 75 E CB 0.104 29.760 29.700 -0.072 0.000 0.916 75 E HN 0.723 nan 8.360 nan 0.000 0.500 76 Q N -0.445 119.264 119.800 -0.150 0.000 2.201 76 Q HA 0.121 4.471 4.340 0.016 0.000 0.236 76 Q C 1.102 176.966 176.000 -0.227 0.000 0.857 76 Q CA 0.043 55.749 55.803 -0.161 0.000 1.025 76 Q CB 0.671 29.318 28.738 -0.152 0.000 1.124 76 Q HN 0.227 nan 8.270 nan 0.000 0.473 77 S N -1.296 114.207 115.700 -0.327 0.000 2.402 77 S HA -0.125 4.355 4.470 0.016 0.000 0.229 77 S C 1.902 176.326 174.600 -0.294 0.000 1.021 77 S CA 1.220 59.074 58.200 -0.576 0.000 0.974 77 S CB -0.014 62.671 63.200 -0.860 0.000 0.800 77 S HN 0.171 nan 8.310 nan 0.000 0.484 78 S N 1.754 117.366 115.700 -0.146 0.000 2.368 78 S HA 0.047 4.527 4.470 0.016 0.000 0.225 78 S C 1.700 176.298 174.600 -0.002 0.000 1.030 78 S CA 1.188 59.360 58.200 -0.047 0.000 0.999 78 S CB -0.584 62.597 63.200 -0.031 0.000 0.844 78 S HN 0.426 nan 8.310 nan 0.000 0.459 79 L N 1.441 122.659 121.223 -0.008 0.000 2.056 79 L HA -0.023 4.327 4.340 0.016 0.000 0.207 79 L C 2.484 179.435 176.870 0.136 0.000 1.078 79 L CA 1.651 56.542 54.840 0.086 0.000 0.749 79 L CB -0.957 41.121 42.059 0.031 0.000 0.901 79 L HN 0.284 nan 8.230 nan 0.000 0.433 80 S N -0.370 115.338 115.700 0.014 0.000 2.359 80 S HA -0.241 4.239 4.470 0.016 0.000 0.223 80 S C 1.926 176.597 174.600 0.120 0.000 1.039 80 S CA 1.871 60.095 58.200 0.041 0.000 1.042 80 S CB -0.384 62.784 63.200 -0.054 0.000 0.915 80 S HN 0.613 nan 8.310 nan 0.000 0.439 81 N N 1.338 120.102 118.700 0.105 0.000 2.120 81 N HA 0.011 4.761 4.740 0.016 0.000 0.188 81 N C 1.767 177.333 175.510 0.093 0.000 1.024 81 N CA 1.476 54.593 53.050 0.112 0.000 0.852 81 N CB -0.633 37.920 38.487 0.110 0.000 1.003 81 N HN 0.485 nan 8.380 nan 0.000 0.424 82 I N -0.302 120.321 120.570 0.088 0.000 2.208 82 I HA -0.238 3.942 4.170 0.016 0.000 0.245 82 I C 1.200 177.295 176.117 -0.036 0.000 1.097 82 I CA 1.095 62.406 61.300 0.019 0.000 1.363 82 I CB -0.204 37.804 38.000 0.013 0.000 1.051 82 I HN -0.008 nan 8.210 nan 0.000 0.413 83 F N 0.237 120.195 119.950 0.014 0.000 2.811 83 F HA 0.102 4.641 4.527 0.019 0.000 0.301 83 F C 2.003 177.854 175.800 0.085 0.000 1.151 83 F CA 0.454 58.473 58.000 0.032 0.000 1.412 83 F CB -0.113 38.890 39.000 0.006 0.000 1.113 83 F HN -0.028 nan 8.300 nan 0.000 0.579 84 A N -0.938 121.994 122.820 0.186 0.000 2.390 84 A HA 0.261 4.591 4.320 0.016 0.000 0.232 84 A C 0.930 178.568 177.584 0.091 0.000 1.233 84 A CA 0.229 52.352 52.037 0.144 0.000 0.907 84 A CB -0.399 18.663 19.000 0.104 0.000 0.967 84 A HN 0.160 nan 8.150 nan 0.000 0.512 85 S N 0.235 115.969 115.700 0.056 0.000 2.621 85 S HA 0.641 5.121 4.470 0.016 0.000 0.302 85 S C -2.979 171.629 174.600 0.013 0.000 1.093 85 S CA -1.615 56.601 58.200 0.027 0.000 1.017 85 S CB 1.607 64.810 63.200 0.004 0.000 1.077 85 S HN 0.081 nan 8.310 nan 0.000 0.517 86 P HA 0.343 nan 4.420 nan 0.000 0.231 86 P C -1.033 176.265 177.300 -0.003 0.000 1.811 86 P CA -0.133 62.975 63.100 0.014 0.000 1.051 86 P CB -0.347 31.364 31.700 0.020 0.000 1.951 87 L N 0.994 122.200 121.223 -0.027 0.000 2.330 87 L HA 0.396 4.746 4.340 0.016 0.000 0.271 87 L C 1.142 177.987 176.870 -0.042 0.000 1.013 87 L CA -0.942 53.871 54.840 -0.046 0.000 0.816 87 L CB 1.730 43.733 42.059 -0.094 0.000 1.287 87 L HN 0.158 nan 8.230 nan 0.000 0.435 88 S N 0.532 116.214 115.700 -0.030 0.000 2.573 88 S HA 0.017 4.497 4.470 0.016 0.000 0.277 88 S C 0.742 175.318 174.600 -0.040 0.000 1.346 88 S CA -0.521 57.668 58.200 -0.019 0.000 1.034 88 S CB 0.964 64.156 63.200 -0.013 0.000 0.879 88 S HN 0.594 nan 8.310 nan 0.000 0.528 89 Q N 1.107 120.900 119.800 -0.012 0.000 2.170 89 Q HA -0.091 4.259 4.340 0.016 0.000 0.203 89 Q C 2.370 178.410 176.000 0.067 0.000 0.976 89 Q CA 1.675 57.497 55.803 0.032 0.000 0.858 89 Q CB -1.058 27.661 28.738 -0.031 0.000 0.907 89 Q HN 0.938 nan 8.270 nan 0.000 0.433 90 E N 1.037 121.232 120.200 -0.008 0.000 2.051 90 E HA -0.222 4.138 4.350 0.016 0.000 0.192 90 E C 1.861 178.478 176.600 0.029 0.000 0.991 90 E CA 1.514 57.916 56.400 0.003 0.000 0.799 90 E CB -0.039 29.647 29.700 -0.024 0.000 0.748 90 E HN 0.511 nan 8.360 nan 0.000 0.449 91 E N 0.507 120.702 120.200 -0.008 0.000 2.051 91 E HA -0.140 4.220 4.350 0.016 0.000 0.192 91 E C 2.293 178.860 176.600 -0.056 0.000 0.991 91 E CA 1.893 58.280 56.400 -0.020 0.000 0.799 91 E CB -0.358 29.321 29.700 -0.036 0.000 0.748 91 E HN 0.393 nan 8.360 nan 0.000 0.449 92 R N -0.902 119.490 120.500 -0.179 0.000 2.097 92 R HA -0.143 4.207 4.340 0.016 0.000 0.236 92 R C 2.413 178.588 176.300 -0.208 0.000 1.135 92 R CA 1.831 57.645 56.100 -0.475 0.000 0.934 92 R CB -0.667 28.946 30.300 -1.144 0.000 0.846 92 R HN 0.245 nan 8.270 nan 0.000 0.431 93 F N 0.972 120.895 119.950 -0.044 0.000 2.293 93 F HA -0.171 4.364 4.527 0.015 0.000 0.300 93 F C 2.732 178.723 175.800 0.318 0.000 1.086 93 F CA 1.473 59.559 58.000 0.143 0.000 1.375 93 F CB -0.407 38.437 39.000 -0.260 0.000 1.045 93 F HN 0.108 nan 8.300 nan 0.000 0.516 94 S N -0.358 115.507 115.700 0.275 0.000 2.465 94 S HA -0.184 4.296 4.470 0.016 0.000 0.241 94 S C 1.506 176.228 174.600 0.203 0.000 1.000 94 S CA 1.221 59.548 58.200 0.212 0.000 0.964 94 S CB -0.620 62.648 63.200 0.113 0.000 0.763 94 S HN 0.422 nan 8.310 nan 0.000 0.512 95 N N 1.641 120.474 118.700 0.223 0.000 2.383 95 N HA 0.413 5.163 4.740 0.016 0.000 0.192 95 N C 0.290 175.885 175.510 0.142 0.000 1.141 95 N CA 0.688 53.832 53.050 0.156 0.000 0.851 95 N CB 0.686 39.248 38.487 0.124 0.000 0.976 95 N HN 0.642 nan 8.380 nan 0.000 0.465 96 A N -0.543 122.399 122.820 0.204 0.000 2.529 96 A HA 0.566 4.896 4.320 0.016 0.000 0.296 96 A C -1.064 176.443 177.584 -0.129 0.000 1.205 96 A CA -0.475 51.521 52.037 -0.069 0.000 0.671 96 A CB 1.281 20.073 19.000 -0.348 0.000 1.301 96 A HN -0.036 nan 8.150 nan 0.000 0.450 97 S N -1.143 114.312 115.700 -0.408 0.000 2.501 97 S HA 0.753 5.233 4.470 0.016 0.000 0.301 97 S C -1.836 172.450 174.600 -0.523 0.000 1.096 97 S CA -0.239 57.809 58.200 -0.254 0.000 1.063 97 S CB 0.353 63.468 63.200 -0.141 0.000 1.042 97 S HN 0.551 nan 8.310 nan 0.000 0.494 98 W N 1.578 122.905 121.300 0.044 0.000 2.915 98 W HA 0.571 5.239 4.660 0.013 0.000 0.337 98 W C 0.284 176.807 176.519 0.008 0.000 1.102 98 W CA -0.571 56.801 57.345 0.045 0.000 1.224 98 W CB 1.575 31.111 29.460 0.127 0.000 1.416 98 W HN 0.793 nan 8.180 nan 0.000 0.503 99 T N -2.194 112.478 114.554 0.198 0.000 2.645 99 T HA 0.892 5.252 4.350 0.016 0.000 0.273 99 T C -0.219 174.542 174.700 0.102 0.000 0.960 99 T CA -0.661 61.499 62.100 0.100 0.000 1.051 99 T CB 1.417 70.295 68.868 0.015 0.000 1.366 99 T HN 0.469 nan 8.240 nan 0.000 0.536 100 T N -1.574 113.012 114.554 0.053 0.000 2.906 100 T HA 0.739 5.099 4.350 0.016 0.000 0.295 100 T C 0.304 175.022 174.700 0.030 0.000 1.075 100 T CA -0.973 61.156 62.100 0.047 0.000 1.005 100 T CB 1.478 70.365 68.868 0.032 0.000 1.136 100 T HN 0.537 nan 8.240 nan 0.000 0.498 101 L N 0.401 121.646 121.223 0.036 0.000 3.058 101 L HA 0.306 4.656 4.340 0.016 0.000 0.179 101 L C 2.609 179.499 176.870 0.033 0.000 1.400 101 L CA 0.336 55.197 54.840 0.035 0.000 1.241 101 L CB -0.366 41.720 42.059 0.045 0.000 1.515 101 L HN 0.992 nan 8.230 nan 0.000 0.724 102 T N -5.603 108.974 114.554 0.038 0.000 2.987 102 T HA -0.035 4.325 4.350 0.016 0.000 0.248 102 T C 1.518 176.235 174.700 0.029 0.000 0.997 102 T CA 0.676 62.795 62.100 0.032 0.000 1.013 102 T CB -0.254 68.635 68.868 0.034 0.000 1.077 102 T HN 0.346 nan 8.240 nan 0.000 0.483 103 T N -1.238 113.338 114.554 0.037 0.000 3.067 103 T HA 0.421 4.780 4.350 0.016 0.000 0.261 103 T C 2.083 176.793 174.700 0.017 0.000 1.110 103 T CA 1.069 63.187 62.100 0.030 0.000 1.113 103 T CB -0.536 68.358 68.868 0.042 0.000 0.917 103 T HN 1.087 nan 8.240 nan 0.000 0.499 104 G N 0.875 109.685 108.800 0.017 0.000 2.225 104 G HA2 -0.267 3.703 3.960 0.016 0.000 0.254 104 G HA3 -0.267 3.703 3.960 0.016 0.000 0.254 104 G C 0.303 175.200 174.900 -0.004 0.000 0.988 104 G CA 0.113 45.214 45.100 0.001 0.000 0.625 104 G HN 0.754 nan 8.290 nan 0.000 0.527 105 S N 2.857 118.569 115.700 0.019 0.000 2.549 105 S HA 0.437 4.917 4.470 0.016 0.000 0.286 105 S C -1.421 173.221 174.600 0.069 0.000 1.314 105 S CA -0.276 57.943 58.200 0.033 0.000 1.062 105 S CB 1.314 64.561 63.200 0.078 0.000 0.865 105 S HN 0.357 nan 8.310 nan 0.000 0.498 109 Q N 2.646 122.184 119.800 -0.437 0.000 2.373 109 Q HA 0.229 4.579 4.340 0.016 0.000 0.255 109 Q C 0.118 175.951 176.000 -0.278 0.000 0.980 109 Q CA 0.493 56.112 55.803 -0.307 0.000 0.882 109 Q CB 0.746 29.336 28.738 -0.248 0.000 1.249 109 Q HN 0.734 nan 8.270 nan 0.000 0.438 110 D N -1.008 119.279 120.400 -0.188 0.000 3.041 110 D HA -0.176 4.474 4.640 0.016 0.000 0.220 110 D C -0.639 175.582 176.300 -0.132 0.000 1.157 110 D CA 1.115 55.034 54.000 -0.136 0.000 0.876 110 D CB -0.602 40.116 40.800 -0.136 0.000 1.107 110 D HN 0.671 nan 8.370 nan 0.000 0.422 111 A N -0.534 122.202 122.820 -0.140 0.000 2.296 111 A HA 0.515 4.844 4.320 0.016 0.000 0.264 111 A C 1.455 179.008 177.584 -0.052 0.000 1.097 111 A CA 0.043 52.014 52.037 -0.109 0.000 0.811 111 A CB 0.378 19.311 19.000 -0.112 0.000 1.072 111 A HN 0.200 nan 8.150 nan 0.000 0.495 112 L N 0.106 121.305 121.223 -0.041 0.000 2.072 112 L HA 0.221 4.571 4.340 0.016 0.000 0.205 112 L C 0.213 177.070 176.870 -0.022 0.000 1.079 112 L CA 1.753 56.579 54.840 -0.022 0.000 0.752 112 L CB -0.249 41.802 42.059 -0.013 0.000 0.906 112 L HN 0.628 nan 8.230 nan 0.000 0.436 113 I N -1.656 118.897 120.570 -0.027 0.000 2.841 113 I HA 0.277 4.457 4.170 0.016 0.000 0.298 113 I C -1.445 174.594 176.117 -0.132 0.000 1.304 113 I CA -0.839 60.380 61.300 -0.135 0.000 1.019 113 I CB 2.069 39.940 38.000 -0.215 0.000 1.282 113 I HN -0.117 nan 8.210 nan 0.000 0.432 114 N N 3.850 122.405 118.700 -0.241 0.000 2.461 114 N HA 0.614 5.364 4.740 0.016 0.000 0.284 114 N C -1.691 173.690 175.510 -0.215 0.000 1.049 114 N CA -0.417 52.565 53.050 -0.113 0.000 0.889 114 N CB 1.509 39.982 38.487 -0.024 0.000 1.365 114 N HN 0.347 nan 8.380 nan 0.000 0.499 115 F N 0.491 120.479 119.950 0.062 0.000 2.375 115 F HA 0.315 4.846 4.527 0.007 0.000 0.361 115 F C 0.146 175.977 175.800 0.052 0.000 1.117 115 F CA -0.896 57.134 58.000 0.050 0.000 1.037 115 F CB 1.120 40.137 39.000 0.029 0.000 1.192 115 F HN 0.297 nan 8.300 nan 0.000 0.452 116 D N 2.984 123.504 120.400 0.201 0.000 2.249 116 D HA 0.526 5.175 4.640 0.016 0.000 0.246 116 D C -1.094 175.286 176.300 0.133 0.000 1.114 116 D CA 0.050 54.137 54.000 0.145 0.000 0.854 116 D CB 1.068 41.930 40.800 0.102 0.000 1.132 116 D HN 0.498 nan 8.370 nan 0.000 0.461 117 C N 2.549 121.920 119.300 0.118 0.000 2.898 117 C HA 0.480 4.950 4.460 0.016 0.000 0.304 117 C C -0.259 174.780 174.990 0.083 0.000 1.237 117 C CA -0.906 58.170 59.018 0.096 0.000 1.529 117 C CB 1.680 29.474 27.740 0.089 0.000 2.021 117 C HN 0.537 nan 8.230 nan 0.000 0.474 118 E N 0.870 121.109 120.200 0.065 0.000 2.175 118 E HA 0.431 4.791 4.350 0.016 0.000 0.278 118 E C -0.876 175.757 176.600 0.056 0.000 0.969 118 E CA -0.189 56.245 56.400 0.056 0.000 0.796 118 E CB 1.145 30.870 29.700 0.041 0.000 1.104 118 E HN 0.493 nan 8.360 nan 0.000 0.395 119 I N 3.627 124.234 120.570 0.063 0.000 2.260 119 I HA -0.017 4.163 4.170 0.016 0.000 0.297 119 I C 1.565 177.704 176.117 0.037 0.000 1.143 119 I CA 0.026 61.363 61.300 0.061 0.000 1.271 119 I CB 0.193 38.245 38.000 0.088 0.000 1.461 119 I HN 0.669 nan 8.210 nan 0.000 0.530 120 T N 1.642 116.212 114.554 0.027 0.000 3.023 120 T HA 0.016 4.375 4.350 0.016 0.000 0.266 120 T C 0.501 175.206 174.700 0.008 0.000 1.093 120 T CA 0.399 62.509 62.100 0.016 0.000 1.129 120 T CB -0.028 68.848 68.868 0.013 0.000 0.899 120 T HN 0.728 nan 8.240 nan 0.000 0.491 121 E N -0.277 119.926 120.200 0.005 0.000 2.401 121 E HA 0.596 4.956 4.350 0.016 0.000 0.280 121 E C -1.864 174.728 176.600 -0.013 0.000 1.039 121 E CA -1.220 55.175 56.400 -0.009 0.000 0.814 121 E CB 1.076 30.767 29.700 -0.015 0.000 1.275 121 E HN 0.257 nan 8.360 nan 0.000 0.448 122 I N 1.191 121.735 120.570 -0.043 0.000 2.466 122 I HA 0.419 4.599 4.170 0.016 0.000 0.289 122 I C -0.793 175.221 176.117 -0.170 0.000 1.026 122 I CA -1.168 60.093 61.300 -0.065 0.000 1.078 122 I CB 1.789 39.767 38.000 -0.037 0.000 1.249 122 I HN 0.291 nan 8.210 nan 0.000 0.429 123 K N 4.987 125.306 120.400 -0.135 0.000 2.270 123 K HA 0.485 4.815 4.320 0.016 0.000 0.255 123 K C -0.781 175.745 176.600 -0.123 0.000 0.936 123 K CA -0.819 55.368 56.287 -0.166 0.000 0.809 123 K CB 1.619 34.085 32.500 -0.057 0.000 1.131 123 K HN 0.434 nan 8.250 nan 0.000 0.427 124 H N 1.086 120.183 119.070 0.044 0.000 2.527 124 H HA 0.270 4.836 4.556 0.018 0.000 0.321 124 H C -0.174 175.170 175.328 0.026 0.000 1.087 124 H CA -0.498 55.572 56.048 0.037 0.000 1.337 124 H CB 0.986 30.764 29.762 0.026 0.000 1.440 124 H HN 0.084 nan 8.280 nan 0.000 0.490 125 V N 3.358 123.365 119.914 0.156 0.000 2.384 125 V HA 0.301 4.431 4.120 0.016 0.000 0.257 125 V C 1.153 177.295 176.094 0.080 0.000 0.969 125 V CA 0.097 62.453 62.300 0.093 0.000 0.910 125 V CB 0.451 32.315 31.823 0.068 0.000 1.150 125 V HN 1.190 nan 8.190 nan 0.000 0.481 126 G N 3.591 112.423 108.800 0.054 0.000 2.565 126 G HA2 -0.401 3.569 3.960 0.016 0.000 0.295 126 G HA3 -0.401 3.569 3.960 0.016 0.000 0.295 126 G C 1.209 176.111 174.900 0.004 0.000 1.165 126 G CA 1.157 46.270 45.100 0.021 0.000 0.977 126 G HN 1.110 nan 8.290 nan 0.000 0.546 127 T N -1.553 113.026 114.554 0.041 0.000 3.072 127 T HA 0.273 4.633 4.350 0.016 0.000 0.266 127 T C 0.967 175.589 174.700 -0.129 0.000 1.127 127 T CA 2.024 64.110 62.100 -0.025 0.000 1.107 127 T CB -0.147 68.742 68.868 0.035 0.000 0.910 127 T HN 0.836 nan 8.240 nan 0.000 0.513 128 H N 0.088 119.120 119.070 -0.064 0.000 2.731 128 H HA 0.742 5.308 4.556 0.016 0.000 0.368 128 H C -1.027 174.301 175.328 0.000 0.000 1.168 128 H CA -1.017 55.000 56.048 -0.053 0.000 1.181 128 H CB 1.344 31.099 29.762 -0.011 0.000 1.743 128 H HN 0.074 nan 8.280 nan 0.000 0.547 129 D N 0.404 120.886 120.400 0.136 0.000 2.340 129 D HA 0.371 5.021 4.640 0.016 0.000 0.240 129 D C -0.229 176.158 176.300 0.145 0.000 1.001 129 D CA -0.472 53.633 54.000 0.175 0.000 0.888 129 D CB 1.937 42.899 40.800 0.270 0.000 1.310 129 D HN 0.315 nan 8.370 nan 0.000 0.474 130 I N 1.641 122.270 120.570 0.099 0.000 2.321 130 I HA 0.228 4.408 4.170 0.016 0.000 0.291 130 I C -0.269 175.881 176.117 0.054 0.000 0.998 130 I CA -0.596 60.745 61.300 0.068 0.000 1.227 130 I CB 0.780 38.803 38.000 0.038 0.000 1.368 130 I HN 0.041 nan 8.210 nan 0.000 0.466 131 L N 7.568 128.827 121.223 0.061 0.000 2.257 131 L HA 0.492 4.842 4.340 0.016 0.000 0.290 131 L C -0.266 176.621 176.870 0.028 0.000 1.044 131 L CA -0.376 54.497 54.840 0.054 0.000 0.810 131 L CB 0.692 42.797 42.059 0.076 0.000 1.193 131 L HN 0.490 nan 8.230 nan 0.000 0.425 132 I N 3.029 123.610 120.570 0.018 0.000 2.312 132 I HA 0.241 4.421 4.170 0.016 0.000 0.290 132 I C -0.505 175.618 176.117 0.010 0.000 1.008 132 I CA -0.168 61.135 61.300 0.005 0.000 1.226 132 I CB 1.170 39.170 38.000 -0.001 0.000 1.371 132 I HN 0.597 nan 8.210 nan 0.000 0.468 133 C N 6.088 125.389 119.300 0.002 0.000 2.316 133 C HA 0.278 4.748 4.460 0.016 0.000 0.324 133 C C 0.412 175.406 174.990 0.008 0.000 1.226 133 C CA -1.038 57.988 59.018 0.013 0.000 1.450 133 C CB 0.639 28.385 27.740 0.010 0.000 2.123 133 C HN 0.679 nan 8.230 nan 0.000 0.454 134 K N 3.534 123.947 120.400 0.021 0.000 2.379 134 K HA 0.414 4.744 4.320 0.016 0.000 0.284 134 K C -0.473 176.153 176.600 0.043 0.000 1.044 134 K CA -0.119 56.183 56.287 0.025 0.000 0.974 134 K CB 0.423 32.938 32.500 0.026 0.000 0.962 134 K HN 0.680 nan 8.250 nan 0.000 0.474 135 I N 5.678 126.279 120.570 0.052 0.000 2.396 135 I HA -0.032 4.148 4.170 0.016 0.000 0.289 135 I C 1.146 177.313 176.117 0.082 0.000 1.056 135 I CA -0.313 61.042 61.300 0.092 0.000 1.365 135 I CB 1.255 39.337 38.000 0.137 0.000 1.407 135 I HN 0.547 nan 8.210 nan 0.000 0.509 136 V N 0.506 120.470 119.914 0.084 0.000 3.645 136 V HA 0.430 4.560 4.120 0.016 0.000 0.275 136 V C 0.029 176.162 176.094 0.065 0.000 1.356 136 V CA 0.280 62.618 62.300 0.065 0.000 1.051 136 V CB 0.348 32.203 31.823 0.053 0.000 0.828 136 V HN 0.747 nan 8.190 nan 0.000 0.441 137 D N -0.601 119.847 120.400 0.081 0.000 2.706 137 D HA 0.591 5.241 4.640 0.016 0.000 0.225 137 D C -1.584 174.759 176.300 0.073 0.000 1.241 137 D CA -0.251 53.790 54.000 0.067 0.000 0.784 137 D CB 2.642 43.477 40.800 0.059 0.000 1.521 137 D HN 0.198 nan 8.370 nan 0.000 0.461 138 I N 1.998 122.591 120.570 0.037 0.000 2.686 138 I HA 0.262 4.442 4.170 0.016 0.000 0.295 138 I C -0.973 175.138 176.117 -0.011 0.000 1.114 138 I CA -0.764 60.517 61.300 -0.031 0.000 1.038 138 I CB 2.623 40.583 38.000 -0.066 0.000 1.238 138 I HN 0.299 nan 8.210 nan 0.000 0.420 139 H N 6.416 125.391 119.070 -0.158 0.000 2.600 139 H HA 0.490 5.055 4.556 0.015 0.000 0.357 139 H C -1.648 173.566 175.328 -0.189 0.000 1.106 139 H CA -0.464 55.504 56.048 -0.132 0.000 1.193 139 H CB 2.190 31.895 29.762 -0.094 0.000 1.594 139 H HN 0.691 nan 8.280 nan 0.000 0.526 140 Q N 2.597 122.145 119.800 -0.419 0.000 2.394 140 Q HA 0.483 4.833 4.340 0.016 0.000 0.273 140 Q C -0.729 175.120 176.000 -0.253 0.000 1.089 140 Q CA -1.239 54.410 55.803 -0.257 0.000 0.812 140 Q CB 2.409 31.024 28.738 -0.205 0.000 1.353 140 Q HN 0.589 nan 8.270 nan 0.000 0.438 141 S N 0.657 116.295 115.700 -0.103 0.000 2.681 141 S HA 0.698 5.178 4.470 0.016 0.000 0.270 141 S C -0.027 174.531 174.600 -0.070 0.000 1.209 141 S CA 0.099 58.261 58.200 -0.064 0.000 0.988 141 S CB 0.716 63.904 63.200 -0.020 0.000 1.006 141 S HN 0.915 nan 8.310 nan 0.000 0.558 142 N N -1.382 117.288 118.700 -0.051 0.000 2.225 142 N HA 0.677 5.427 4.740 0.016 0.000 0.298 142 N C 0.286 175.780 175.510 -0.027 0.000 1.076 142 N CA -0.614 52.411 53.050 -0.041 0.000 0.792 142 N CB 1.127 39.588 38.487 -0.044 0.000 1.498 142 N HN 2.177 nan 8.380 nan 0.000 0.474 143 A N -0.038 122.769 122.820 -0.021 0.000 2.872 143 A HA -0.125 4.205 4.320 0.016 0.000 0.273 143 A C 0.311 177.886 177.584 -0.016 0.000 1.442 143 A CA 1.481 53.508 52.037 -0.016 0.000 0.801 143 A CB -2.313 16.677 19.000 -0.016 0.000 1.031 143 A HN 0.839 nan 8.150 nan 0.000 0.582 144 K N -0.680 119.710 120.400 -0.016 0.000 2.221 144 K HA 0.527 4.857 4.320 0.016 0.000 0.243 144 K C -0.212 176.381 176.600 -0.011 0.000 0.968 144 K CA -0.750 55.527 56.287 -0.017 0.000 0.846 144 K CB 1.115 33.602 32.500 -0.022 0.000 1.141 144 K HN 0.492 nan 8.250 nan 0.000 0.434 145 N N -0.027 118.666 118.700 -0.012 0.000 2.456 145 N HA 0.352 5.102 4.740 0.016 0.000 0.296 145 N C -1.092 174.414 175.510 -0.007 0.000 1.102 145 N CA -0.563 52.485 53.050 -0.004 0.000 0.924 145 N CB 1.609 40.096 38.487 -0.000 0.000 1.186 145 N HN 0.546 nan 8.380 nan 0.000 0.492 146 A N 1.330 124.153 122.820 0.005 0.000 2.316 146 A HA 0.410 4.740 4.320 0.016 0.000 0.284 146 A C -0.526 177.065 177.584 0.012 0.000 1.115 146 A CA -0.455 51.584 52.037 0.003 0.000 0.812 146 A CB 0.339 19.349 19.000 0.017 0.000 1.064 146 A HN 0.596 nan 8.150 nan 0.000 0.489 147 L N 2.948 124.166 121.223 -0.008 0.000 2.331 147 L HA 0.541 4.891 4.340 0.016 0.000 0.278 147 L C -0.457 176.465 176.870 0.087 0.000 1.106 147 L CA 0.474 55.325 54.840 0.020 0.000 0.824 147 L CB 1.089 43.112 42.059 -0.060 0.000 1.142 147 L HN 0.406 nan 8.230 nan 0.000 0.443 148 V N 5.346 125.379 119.914 0.198 0.000 2.789 148 V HA 0.346 4.476 4.120 0.016 0.000 0.311 148 V C -1.322 175.033 176.094 0.436 0.000 1.073 148 V CA -0.745 61.702 62.300 0.245 0.000 0.921 148 V CB 1.745 33.665 31.823 0.162 0.000 1.009 148 V HN 0.597 nan 8.190 nan 0.000 0.426 149 Y N 4.968 125.392 120.300 0.207 0.000 2.335 149 Y HA 0.805 5.364 4.550 0.016 0.000 0.338 149 Y C -0.128 175.839 175.900 0.111 0.000 0.977 149 Y CA -0.800 57.386 58.100 0.143 0.000 1.114 149 Y CB 1.142 39.632 38.460 0.050 0.000 1.182 149 Y HN 0.666 nan 8.280 nan 0.000 0.463 150 R N 4.181 124.580 120.500 -0.168 0.000 2.604 150 R HA 0.240 4.590 4.340 0.016 0.000 0.261 150 R C -0.785 175.398 176.300 -0.194 0.000 1.080 150 R CA -0.423 55.542 56.100 -0.225 0.000 0.917 150 R CB 0.907 31.084 30.300 -0.205 0.000 1.252 150 R HN 0.934 nan 8.270 nan 0.000 0.456 151 N N 2.402 120.948 118.700 -0.256 0.000 2.725 151 N HA -0.241 4.509 4.740 0.016 0.000 0.249 151 N C -0.689 174.665 175.510 -0.259 0.000 1.103 151 N CA 1.076 54.012 53.050 -0.190 0.000 0.707 151 N CB -0.660 37.781 38.487 -0.078 0.000 1.043 151 N HN 0.774 nan 8.380 nan 0.000 0.553 152 R N -3.778 116.404 120.500 -0.529 0.000 3.951 152 R HA -0.208 4.142 4.340 0.016 0.000 0.352 152 R C -0.267 175.830 176.300 -0.338 0.000 1.178 152 R CA 1.271 57.069 56.100 -0.502 0.000 0.949 152 R CB -2.354 27.842 30.300 -0.173 0.000 1.452 152 R HN 0.392 nan 8.270 nan 0.000 0.540 153 V N -4.493 115.180 119.914 -0.402 0.000 3.160 153 V HA 0.717 4.847 4.120 0.016 0.000 0.310 153 V C -0.296 175.569 176.094 -0.381 0.000 1.181 153 V CA -1.303 60.812 62.300 -0.307 0.000 1.047 153 V CB 1.815 33.508 31.823 -0.218 0.000 1.068 153 V HN 0.019 nan 8.190 nan 0.000 0.441 154 Y N 0.785 120.974 120.300 -0.185 0.000 2.354 154 Y HA 0.779 5.339 4.550 0.016 0.000 0.322 154 Y C 0.664 176.215 175.900 -0.581 0.000 1.253 154 Y CA -0.189 57.805 58.100 -0.178 0.000 1.272 154 Y CB 1.068 39.515 38.460 -0.023 0.000 1.255 154 Y HN 0.726 nan 8.280 nan 0.000 0.500 155 H N -0.738 118.472 119.070 0.234 0.000 3.016 155 H HA 0.332 4.897 4.556 0.016 0.000 0.362 155 H C -1.300 174.079 175.328 0.086 0.000 1.233 155 H CA -0.903 55.214 56.048 0.115 0.000 1.124 155 H CB 2.303 32.108 29.762 0.072 0.000 1.850 155 H HN 0.456 nan 8.280 nan 0.000 0.549 156 S N 1.490 117.292 115.700 0.171 0.000 2.456 156 S HA 0.579 5.059 4.470 0.016 0.000 0.316 156 S C -0.473 174.176 174.600 0.082 0.000 1.089 156 S CA -0.443 57.812 58.200 0.093 0.000 1.101 156 S CB 0.281 63.512 63.200 0.053 0.000 0.995 156 S HN 0.349 nan 8.310 nan 0.000 0.468 157 V N 0.000 119.951 119.914 0.061 0.000 2.409 157 V HA 0.000 4.130 4.120 0.016 0.000 0.244 157 V CA 0.000 62.325 62.300 0.041 0.000 1.235 157 V CB 0.000 31.846 31.823 0.038 0.000 1.184 157 V HN 0.000 nan 8.190 nan 0.000 0.556