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 3cf5_1_Q DATA FIRST_RESID 2 DATA SEQUENCE SHYDILQAPV ISEKAYSAME RGVYSFWVSP KATKTEIKDA IQQAFGVRVI DATA SEQUENCE GISTMNVPGK RKRVGRFIGQ RNDRKKAIVR LAEGQSIEAL AGQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.093 174.600 -0.846 0.000 1.055 2 S CA 0.000 57.934 58.200 -0.444 0.000 1.107 2 S CB 0.000 63.046 63.200 -0.256 0.000 0.593 3 H N -0.849 118.017 119.070 -0.340 0.000 1.828 3 H HA 0.199 4.755 4.556 -0.000 0.000 0.120 3 H C 0.496 175.628 175.328 -0.327 0.000 1.214 3 H CA 0.723 56.513 56.048 -0.431 0.000 0.860 3 H CB -0.777 28.525 29.762 -0.766 0.000 0.458 3 H HN 0.386 nan 8.280 nan 0.000 0.226 4 Y N 3.989 124.315 120.300 0.044 0.000 2.797 4 Y HA -0.013 4.537 4.550 -0.000 0.000 0.307 4 Y C 0.703 176.590 175.900 -0.023 0.000 1.168 4 Y CA 0.654 58.739 58.100 -0.026 0.000 1.388 4 Y CB -1.152 37.283 38.460 -0.042 0.000 0.985 4 Y HN 0.337 nan 8.280 nan 0.000 0.545 5 D N -1.999 118.433 120.400 0.054 0.000 2.507 5 D HA 0.245 4.885 4.640 -0.000 0.000 0.280 5 D C 1.627 177.939 176.300 0.019 0.000 1.219 5 D CA -0.599 53.416 54.000 0.026 0.000 1.085 5 D CB 0.795 41.584 40.800 -0.017 0.000 1.134 5 D HN 0.104 nan 8.370 nan 0.000 0.583 6 I N -2.503 118.074 120.570 0.011 0.000 4.817 6 I HA -0.316 3.854 4.170 -0.000 0.000 0.041 6 I C 0.739 176.865 176.117 0.016 0.000 0.632 6 I CA 1.476 62.783 61.300 0.012 0.000 0.510 6 I CB -1.125 36.877 38.000 0.003 0.000 0.512 6 I HN 0.563 nan 8.210 nan 0.000 0.153 7 L N 3.299 124.514 121.223 -0.014 0.000 2.615 7 L HA -0.105 4.235 4.340 -0.000 0.000 0.284 7 L C 0.894 177.780 176.870 0.028 0.000 1.237 7 L CA 1.068 55.879 54.840 -0.049 0.000 0.905 7 L CB 0.489 42.438 42.059 -0.183 0.000 1.149 7 L HN 0.553 nan 8.230 nan 0.000 0.499 8 Q N 4.013 123.866 119.800 0.089 0.000 2.165 8 Q HA 0.463 4.803 4.340 -0.000 0.000 0.197 8 Q C 0.381 176.456 176.000 0.124 0.000 0.952 8 Q CA 1.547 57.417 55.803 0.111 0.000 0.848 8 Q CB 0.299 29.126 28.738 0.148 0.000 0.931 8 Q HN 1.046 nan 8.270 nan 0.000 0.470 9 A N -0.963 121.978 122.820 0.202 0.000 2.343 9 A HA 0.500 4.820 4.320 -0.000 0.000 0.296 9 A C -2.835 174.979 177.584 0.383 0.000 1.020 9 A CA -0.773 51.400 52.037 0.227 0.000 0.579 9 A CB 0.049 19.151 19.000 0.170 0.000 1.441 9 A HN 0.022 nan 8.150 nan 0.000 0.552 10 P HA 0.545 nan 4.420 nan 0.000 0.287 10 P C -0.776 176.777 177.300 0.422 0.000 1.270 10 P CA -0.285 63.051 63.100 0.395 0.000 0.844 10 P CB 1.534 33.396 31.700 0.269 0.000 1.068 11 V N 4.451 124.537 119.914 0.286 0.000 2.432 11 V HA 0.059 4.179 4.120 -0.000 0.000 0.271 11 V C 1.612 177.823 176.094 0.195 0.000 1.046 11 V CA -0.249 62.215 62.300 0.272 0.000 0.945 11 V CB 0.462 32.227 31.823 -0.097 0.000 0.992 11 V HN 0.437 nan 8.190 nan 0.000 0.471 12 I N 3.481 124.195 120.570 0.241 0.000 5.955 12 I HA 0.383 4.553 4.170 -0.000 0.000 0.214 12 I C 0.966 177.178 176.117 0.157 0.000 0.896 12 I CA 0.589 62.000 61.300 0.185 0.000 1.593 12 I CB -1.185 36.914 38.000 0.164 0.000 1.367 12 I HN 0.834 nan 8.210 nan 0.000 0.446 13 S N 1.154 116.933 115.700 0.131 0.000 3.639 13 S HA -0.269 4.201 4.470 -0.000 0.000 0.692 13 S C 0.684 175.337 174.600 0.087 0.000 2.071 13 S CA 0.880 59.136 58.200 0.094 0.000 2.168 13 S CB -1.179 62.078 63.200 0.094 0.000 0.330 13 S HN 0.960 nan 8.310 nan 0.000 1.393 14 E N 0.885 121.113 120.200 0.047 0.000 2.042 14 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 14 E C 1.737 178.375 176.600 0.063 0.000 0.974 14 E CA 0.646 57.067 56.400 0.035 0.000 0.806 14 E CB -0.408 29.286 29.700 -0.010 0.000 0.769 14 E HN 0.457 nan 8.360 nan 0.000 0.451 15 K N 1.221 121.639 120.400 0.030 0.000 2.089 15 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 15 K C 2.017 178.612 176.600 -0.008 0.000 1.048 15 K CA 1.797 58.088 56.287 0.007 0.000 0.926 15 K CB -0.923 31.573 32.500 -0.007 0.000 0.714 15 K HN 0.371 nan 8.250 nan 0.000 0.448 16 A N -0.409 122.409 122.820 -0.003 0.000 1.835 16 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 16 A C 2.176 179.728 177.584 -0.052 0.000 1.199 16 A CA 1.687 53.688 52.037 -0.059 0.000 0.615 16 A CB -1.223 17.746 19.000 -0.051 0.000 0.838 16 A HN 0.385 nan 8.150 nan 0.000 0.444 17 Y N 1.977 122.223 120.300 -0.090 0.000 1.977 17 Y HA -0.360 4.190 4.550 0.000 0.000 0.264 17 Y C 2.848 178.684 175.900 -0.106 0.000 1.167 17 Y CA 2.983 61.031 58.100 -0.086 0.000 1.102 17 Y CB -0.363 38.070 38.460 -0.044 0.000 0.948 17 Y HN 0.419 nan 8.280 nan 0.000 0.489 18 S N -0.340 115.509 115.700 0.249 0.000 2.584 18 S HA -0.031 4.439 4.470 -0.000 0.000 0.240 18 S C 1.453 176.042 174.600 -0.018 0.000 0.975 18 S CA 0.559 58.833 58.200 0.124 0.000 0.949 18 S CB -0.438 62.809 63.200 0.078 0.000 0.761 18 S HN 0.547 nan 8.310 nan 0.000 0.536 19 A N 0.982 123.748 122.820 -0.089 0.000 2.167 19 A HA 0.454 4.774 4.320 -0.000 0.000 0.208 19 A C 1.808 179.226 177.584 -0.278 0.000 1.198 19 A CA 0.271 52.215 52.037 -0.154 0.000 0.863 19 A CB -0.361 18.551 19.000 -0.147 0.000 0.904 19 A HN 0.501 nan 8.150 nan 0.000 0.484 20 M N -0.148 119.233 119.600 -0.364 0.000 2.229 20 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 20 M C 1.588 177.582 176.300 -0.510 0.000 1.063 20 M CA 1.684 56.609 55.300 -0.625 0.000 1.114 20 M CB -0.227 31.987 32.600 -0.642 0.000 1.387 20 M HN 0.439 nan 8.290 nan 0.000 0.420 21 E N 1.071 121.092 120.200 -0.299 0.000 2.097 21 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 21 E C 1.563 178.066 176.600 -0.161 0.000 1.000 21 E CA 1.618 57.911 56.400 -0.179 0.000 0.804 21 E CB -0.340 29.312 29.700 -0.080 0.000 0.740 21 E HN 0.708 nan 8.360 nan 0.000 0.454 22 R N 0.258 120.655 120.500 -0.171 0.000 2.391 22 R HA 0.124 4.464 4.340 -0.000 0.000 0.225 22 R C 0.911 177.114 176.300 -0.161 0.000 1.079 22 R CA 0.617 56.638 56.100 -0.131 0.000 1.147 22 R CB -0.475 29.760 30.300 -0.109 0.000 1.103 22 R HN 0.082 nan 8.270 nan 0.000 0.499 23 G N 0.431 109.087 108.800 -0.240 0.000 2.246 23 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 23 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 23 G C -0.242 174.456 174.900 -0.336 0.000 1.055 23 G CA 0.220 45.180 45.100 -0.233 0.000 0.851 23 G HN 0.244 nan 8.290 nan 0.000 0.500 24 V N 0.386 119.948 119.914 -0.587 0.000 2.407 24 V HA 0.612 4.732 4.120 -0.000 0.000 0.291 24 V C -0.055 175.572 176.094 -0.779 0.000 1.018 24 V CA -1.196 60.828 62.300 -0.460 0.000 0.842 24 V CB 1.052 32.709 31.823 -0.277 0.000 0.996 24 V HN 0.295 nan 8.190 nan 0.000 0.426 25 Y N 1.946 122.051 120.300 -0.325 0.000 2.432 25 Y HA 0.735 5.285 4.550 -0.000 0.000 0.322 25 Y C 0.738 176.251 175.900 -0.645 0.000 1.246 25 Y CA -0.628 57.169 58.100 -0.505 0.000 1.268 25 Y CB 1.997 40.096 38.460 -0.601 0.000 1.276 25 Y HN 0.659 nan 8.280 nan 0.000 0.499 26 S N 1.385 116.672 115.700 -0.689 0.000 2.592 26 S HA 0.785 5.255 4.470 -0.000 0.000 0.275 26 S C -1.505 172.747 174.600 -0.581 0.000 1.169 26 S CA -0.864 56.960 58.200 -0.627 0.000 0.958 26 S CB 0.750 63.724 63.200 -0.376 0.000 1.095 26 S HN 0.497 nan 8.310 nan 0.000 0.471 27 F N -1.789 118.062 119.950 -0.165 0.000 2.754 27 F HA 0.844 5.371 4.527 -0.000 0.000 0.320 27 F C -1.788 173.876 175.800 -0.227 0.000 1.156 27 F CA -2.550 55.365 58.000 -0.141 0.000 0.950 27 F CB 0.206 39.226 39.000 0.034 0.000 1.388 27 F HN 0.596 nan 8.300 nan 0.000 0.485 28 W N 2.254 123.729 121.300 0.292 0.000 2.335 28 W HA 0.661 5.321 4.660 0.000 0.000 0.307 28 W C -0.005 176.571 176.519 0.095 0.000 1.117 28 W CA -0.798 56.641 57.345 0.157 0.000 1.228 28 W CB 1.170 30.693 29.460 0.106 0.000 1.240 28 W HN 0.560 nan 8.180 nan 0.000 0.468 29 V N 0.122 120.195 119.914 0.264 0.000 3.438 29 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 29 V C 0.380 176.566 176.094 0.153 0.000 1.148 29 V CA -1.117 61.271 62.300 0.147 0.000 0.994 29 V CB 0.725 32.602 31.823 0.090 0.000 1.236 29 V HN 0.367 nan 8.190 nan 0.000 0.455 30 S N 1.504 117.260 115.700 0.094 0.000 2.585 30 S HA 0.293 4.763 4.470 -0.000 0.000 0.273 30 S C -1.725 172.926 174.600 0.085 0.000 1.339 30 S CA -0.198 58.049 58.200 0.078 0.000 1.028 30 S CB 0.954 64.183 63.200 0.048 0.000 0.906 30 S HN 0.796 nan 8.310 nan 0.000 0.528 31 P HA -0.094 nan 4.420 nan 0.000 0.211 31 P C -0.319 177.016 177.300 0.058 0.000 1.179 31 P CA 1.151 64.297 63.100 0.077 0.000 0.910 31 P CB 0.092 31.829 31.700 0.062 0.000 0.785 32 K N 0.206 120.632 120.400 0.043 0.000 2.350 32 K HA 0.480 4.800 4.320 -0.000 0.000 0.279 32 K C -0.110 176.511 176.600 0.034 0.000 1.027 32 K CA 0.173 56.480 56.287 0.033 0.000 0.969 32 K CB 0.323 32.838 32.500 0.024 0.000 0.954 32 K HN 0.057 nan 8.250 nan 0.000 0.474 33 A N 1.559 124.398 122.820 0.031 0.000 1.705 33 A HA 0.013 4.333 4.320 -0.000 0.000 0.235 33 A C 0.018 177.620 177.584 0.030 0.000 2.307 33 A CA -0.625 51.430 52.037 0.030 0.000 2.049 33 A CB -1.199 17.825 19.000 0.039 0.000 0.440 33 A HN 0.806 nan 8.150 nan 0.000 0.939 34 T N -0.604 113.965 114.554 0.024 0.000 2.828 34 T HA -0.047 4.303 4.350 -0.000 0.000 0.282 34 T C 1.085 175.802 174.700 0.028 0.000 1.031 34 T CA 1.165 63.279 62.100 0.023 0.000 1.136 34 T CB 0.335 69.214 68.868 0.017 0.000 1.057 34 T HN 0.670 nan 8.240 nan 0.000 0.499 35 K N 1.645 122.063 120.400 0.029 0.000 2.127 35 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 35 K C 2.546 179.168 176.600 0.036 0.000 1.047 35 K CA 2.187 58.495 56.287 0.035 0.000 0.927 35 K CB -0.667 31.850 32.500 0.029 0.000 0.716 35 K HN 0.970 nan 8.250 nan 0.000 0.450 36 T N -1.718 112.854 114.554 0.029 0.000 2.668 36 T HA -0.132 4.218 4.350 -0.000 0.000 0.262 36 T C 1.655 176.374 174.700 0.031 0.000 1.045 36 T CA 1.291 63.408 62.100 0.029 0.000 1.152 36 T CB -0.404 68.477 68.868 0.021 0.000 0.864 36 T HN 0.200 nan 8.240 nan 0.000 0.419 37 E N 1.187 121.402 120.200 0.025 0.000 2.086 37 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 37 E C 2.018 178.637 176.600 0.032 0.000 1.012 37 E CA 1.538 57.951 56.400 0.021 0.000 0.812 37 E CB -0.548 29.160 29.700 0.012 0.000 0.743 37 E HN 0.734 nan 8.360 nan 0.000 0.453 38 I N -0.074 120.519 120.570 0.038 0.000 2.676 38 I HA -0.221 3.949 4.170 -0.000 0.000 0.259 38 I C 2.040 178.198 176.117 0.068 0.000 1.194 38 I CA 1.219 62.548 61.300 0.048 0.000 1.473 38 I CB 0.030 38.064 38.000 0.057 0.000 1.096 38 I HN 0.022 nan 8.210 nan 0.000 0.443 39 K N 0.870 121.309 120.400 0.064 0.000 2.044 39 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 39 K C 1.746 178.387 176.600 0.069 0.000 1.049 39 K CA 1.622 57.952 56.287 0.072 0.000 0.945 39 K CB -0.179 32.354 32.500 0.055 0.000 0.724 39 K HN 0.389 nan 8.250 nan 0.000 0.440 40 D N 0.385 120.820 120.400 0.059 0.000 2.174 40 D HA -0.206 4.434 4.640 -0.000 0.000 0.215 40 D C 1.559 177.907 176.300 0.080 0.000 1.021 40 D CA 2.449 56.489 54.000 0.066 0.000 0.910 40 D CB -0.466 40.376 40.800 0.070 0.000 1.142 40 D HN 0.286 nan 8.370 nan 0.000 0.473 41 A N 0.217 123.102 122.820 0.108 0.000 2.250 41 A HA -0.384 3.936 4.320 -0.000 0.000 0.259 41 A C 2.349 179.972 177.584 0.065 0.000 2.387 41 A CA 3.383 55.490 52.037 0.117 0.000 0.996 41 A CB -1.841 17.192 19.000 0.055 0.000 0.701 41 A HN 0.681 nan 8.150 nan 0.000 0.499 42 I N -0.329 120.294 120.570 0.087 0.000 2.203 42 I HA -0.435 3.735 4.170 -0.000 0.000 0.237 42 I C 2.380 178.626 176.117 0.215 0.000 0.993 42 I CA 2.879 64.294 61.300 0.191 0.000 1.277 42 I CB -1.131 37.002 38.000 0.223 0.000 0.984 42 I HN 0.663 nan 8.210 nan 0.000 0.402 43 Q N -0.287 119.585 119.800 0.121 0.000 1.991 43 Q HA -0.290 4.050 4.340 -0.000 0.000 0.213 43 Q C 1.593 177.582 176.000 -0.019 0.000 1.022 43 Q CA 2.214 58.057 55.803 0.065 0.000 0.877 43 Q CB -0.616 28.130 28.738 0.013 0.000 0.970 43 Q HN 0.652 nan 8.270 nan 0.000 0.414 44 Q N -0.884 118.797 119.800 -0.197 0.000 2.294 44 Q HA 0.080 4.420 4.340 -0.000 0.000 0.207 44 Q C 0.313 176.062 176.000 -0.419 0.000 0.887 44 Q CA 0.670 56.190 55.803 -0.472 0.000 0.987 44 Q CB 0.260 28.278 28.738 -1.199 0.000 1.101 44 Q HN 0.391 nan 8.270 nan 0.000 0.447 45 A N -1.472 121.201 122.820 -0.245 0.000 2.530 45 A HA 0.319 4.639 4.320 -0.000 0.000 0.214 45 A C 0.547 177.512 177.584 -1.031 0.000 1.352 45 A CA -0.178 51.629 52.037 -0.383 0.000 1.035 45 A CB 0.622 19.357 19.000 -0.442 0.000 1.296 45 A HN 0.273 nan 8.150 nan 0.000 0.563 46 F N -0.641 119.324 119.950 0.024 0.000 2.960 46 F HA 0.406 4.933 4.527 -0.000 0.000 0.345 46 F C 1.262 177.041 175.800 -0.034 0.000 1.147 46 F CA -0.155 57.835 58.000 -0.016 0.000 1.099 46 F CB 0.502 39.477 39.000 -0.042 0.000 1.219 46 F HN 0.243 nan 8.300 nan 0.000 0.525 47 G N 2.496 111.325 108.800 0.048 0.000 2.296 47 G HA2 0.007 3.967 3.960 -0.000 0.000 0.263 47 G HA3 0.007 3.967 3.960 -0.000 0.000 0.263 47 G C -0.789 174.134 174.900 0.038 0.000 0.887 47 G CA 0.593 45.700 45.100 0.012 0.000 1.318 47 G HN 0.699 nan 8.290 nan 0.000 0.403 48 V N 3.092 123.033 119.914 0.045 0.000 3.036 48 V HA 0.708 4.828 4.120 -0.000 0.000 0.280 48 V C 0.301 176.420 176.094 0.042 0.000 1.497 48 V CA -0.358 61.964 62.300 0.038 0.000 0.982 48 V CB 1.677 33.521 31.823 0.035 0.000 1.171 48 V HN 1.349 nan 8.190 nan 0.000 0.444 49 R N 3.996 124.515 120.500 0.031 0.000 2.649 49 R HA 0.775 5.115 4.340 -0.000 0.000 0.270 49 R C -1.257 175.069 176.300 0.044 0.000 1.105 49 R CA -0.517 55.603 56.100 0.033 0.000 1.193 49 R CB 1.273 31.587 30.300 0.023 0.000 1.120 49 R HN 0.453 nan 8.270 nan 0.000 0.561 50 V N 2.827 122.768 119.914 0.045 0.000 2.407 50 V HA 0.170 4.290 4.120 -0.000 0.000 0.291 50 V C 1.242 177.357 176.094 0.035 0.000 1.018 50 V CA -0.634 61.696 62.300 0.049 0.000 0.842 50 V CB 1.364 33.227 31.823 0.066 0.000 0.996 50 V HN 0.794 nan 8.190 nan 0.000 0.426 51 I N 3.167 123.754 120.570 0.028 0.000 2.163 51 I HA 0.086 4.256 4.170 -0.000 0.000 0.240 51 I C 1.335 177.462 176.117 0.015 0.000 1.081 51 I CA 1.562 62.873 61.300 0.018 0.000 1.353 51 I CB -0.091 37.917 38.000 0.013 0.000 1.054 51 I HN 0.693 nan 8.210 nan 0.000 0.407 52 G N -0.269 108.540 108.800 0.014 0.000 2.574 52 G HA2 0.626 4.586 3.960 -0.000 0.000 0.299 52 G HA3 0.626 4.586 3.960 -0.000 0.000 0.299 52 G C -1.503 173.405 174.900 0.014 0.000 1.298 52 G CA -0.189 44.917 45.100 0.010 0.000 0.952 52 G HN -0.028 nan 8.290 nan 0.000 0.477 53 I N -0.310 120.268 120.570 0.014 0.000 3.322 53 I HA 0.889 5.059 4.170 -0.000 0.000 0.313 53 I C -0.371 175.749 176.117 0.006 0.000 1.129 53 I CA -0.838 60.473 61.300 0.019 0.000 0.963 53 I CB 2.345 40.365 38.000 0.033 0.000 1.273 53 I HN 1.107 nan 8.210 nan 0.000 0.473 54 S N 1.365 117.068 115.700 0.005 0.000 2.678 54 S HA 0.633 5.103 4.470 -0.000 0.000 0.290 54 S C -0.845 173.748 174.600 -0.011 0.000 1.047 54 S CA -0.168 58.027 58.200 -0.007 0.000 0.851 54 S CB 0.743 63.929 63.200 -0.024 0.000 1.058 54 S HN 1.178 nan 8.310 nan 0.000 0.451 55 T N 2.203 116.751 114.554 -0.009 0.000 2.774 55 T HA 0.607 4.957 4.350 -0.000 0.000 0.325 55 T C -2.238 172.461 174.700 -0.002 0.000 1.753 55 T CA -0.563 61.530 62.100 -0.012 0.000 1.024 55 T CB 1.253 70.127 68.868 0.009 0.000 1.628 55 T HN 0.973 nan 8.240 nan 0.000 0.497 56 M N 2.430 122.031 119.600 0.001 0.000 2.605 56 M HA 0.386 4.866 4.480 -0.000 0.000 0.281 56 M C -1.028 175.299 176.300 0.044 0.000 1.166 56 M CA -0.796 54.516 55.300 0.020 0.000 0.875 56 M CB 1.777 34.385 32.600 0.014 0.000 1.732 56 M HN 0.675 nan 8.290 nan 0.000 0.504 57 N N 0.841 119.578 118.700 0.063 0.000 2.467 57 N HA 0.685 5.425 4.740 -0.000 0.000 0.262 57 N C -0.897 174.681 175.510 0.113 0.000 1.234 57 N CA -0.195 52.913 53.050 0.097 0.000 0.952 57 N CB 1.275 39.810 38.487 0.079 0.000 1.158 57 N HN 0.415 nan 8.380 nan 0.000 0.463 58 V N 0.776 120.785 119.914 0.158 0.000 2.777 58 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 58 V C -2.127 174.036 176.094 0.115 0.000 1.112 58 V CA -1.323 61.072 62.300 0.158 0.000 0.917 58 V CB 2.389 34.370 31.823 0.264 0.000 1.018 58 V HN 0.587 nan 8.190 nan 0.000 0.426 59 P HA 0.495 nan 4.420 nan 0.000 0.323 59 P C 0.251 177.568 177.300 0.027 0.000 1.309 59 P CA 0.549 63.675 63.100 0.044 0.000 0.739 59 P CB 1.843 33.566 31.700 0.039 0.000 1.454 60 G N -1.934 106.875 108.800 0.014 0.000 3.198 60 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 60 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 60 G C 0.017 174.920 174.900 0.005 0.000 1.467 60 G CA -0.032 45.069 45.100 0.002 0.000 0.740 60 G HN 0.531 nan 8.290 nan 0.000 0.930 61 K N 1.633 122.036 120.400 0.006 0.000 5.029 61 K HA -0.242 4.078 4.320 -0.000 0.000 0.303 61 K C 0.925 177.532 176.600 0.012 0.000 0.753 61 K CA 0.996 57.290 56.287 0.010 0.000 0.889 61 K CB -0.523 31.986 32.500 0.015 0.000 1.950 61 K HN 0.783 nan 8.250 nan 0.000 0.390 62 R N 1.694 122.200 120.500 0.010 0.000 3.322 62 R HA 0.626 4.966 4.340 -0.000 0.000 0.189 62 R C -0.428 175.885 176.300 0.022 0.000 1.510 62 R CA -0.422 55.686 56.100 0.013 0.000 0.827 62 R CB 0.596 30.899 30.300 0.005 0.000 1.856 62 R HN 0.434 nan 8.270 nan 0.000 0.497 63 K N -2.004 118.409 120.400 0.021 0.000 7.301 63 K HA 0.074 4.394 4.320 -0.000 0.000 0.902 63 K C -0.949 175.668 176.600 0.028 0.000 0.895 63 K CA -0.535 55.772 56.287 0.033 0.000 1.014 63 K CB -0.066 32.466 32.500 0.053 0.000 1.944 63 K HN 0.546 nan 8.250 nan 0.000 0.963 64 R N -0.456 120.066 120.500 0.037 0.000 2.502 64 R HA 0.519 4.859 4.340 -0.000 0.000 0.174 64 R C 0.015 176.336 176.300 0.035 0.000 1.201 64 R CA 0.616 56.734 56.100 0.030 0.000 1.151 64 R CB 0.773 31.090 30.300 0.029 0.000 1.202 64 R HN 0.351 nan 8.270 nan 0.000 0.509 65 V N -1.954 117.991 119.914 0.051 0.000 3.129 65 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 65 V C -1.014 175.128 176.094 0.081 0.000 1.593 65 V CA -0.741 61.587 62.300 0.047 0.000 0.995 65 V CB 1.002 32.843 31.823 0.029 0.000 1.033 65 V HN 0.623 nan 8.190 nan 0.000 0.482 66 G N 0.902 109.730 108.800 0.047 0.000 3.450 66 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.668 66 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.668 66 G C -0.172 174.699 174.900 -0.047 0.000 0.941 66 G CA 0.009 45.133 45.100 0.040 0.000 0.766 66 G HN 0.868 nan 8.290 nan 0.000 0.451 67 R N 0.900 121.276 120.500 -0.206 0.000 3.860 67 R HA -0.011 4.329 4.340 -0.000 0.000 0.206 67 R C 0.373 176.480 176.300 -0.322 0.000 2.238 67 R CA 0.505 56.464 56.100 -0.236 0.000 1.816 67 R CB -0.394 29.756 30.300 -0.251 0.000 1.004 67 R HN 0.387 nan 8.270 nan 0.000 0.593 68 F N 0.502 120.451 119.950 -0.002 0.000 2.850 68 F HA 0.131 4.658 4.527 0.000 0.000 0.306 68 F C 1.072 176.870 175.800 -0.002 0.000 1.162 68 F CA -1.584 56.415 58.000 -0.002 0.000 1.327 68 F CB -0.485 38.513 39.000 -0.003 0.000 0.953 68 F HN -0.053 nan 8.300 nan 0.000 0.507 69 I N -0.669 119.976 120.570 0.125 0.000 4.907 69 I HA -0.250 3.920 4.170 -0.000 0.000 0.038 69 I C 1.220 177.390 176.117 0.089 0.000 0.635 69 I CA 0.900 62.249 61.300 0.082 0.000 0.262 69 I CB -1.499 36.537 38.000 0.061 0.000 0.348 69 I HN 0.247 nan 8.210 nan 0.000 0.162 70 G N -1.225 107.614 108.800 0.064 0.000 2.896 70 G HA2 0.674 4.634 3.960 -0.000 0.000 0.247 70 G HA3 0.674 4.634 3.960 -0.000 0.000 0.247 70 G C -1.434 173.486 174.900 0.033 0.000 1.187 70 G CA 0.268 45.394 45.100 0.044 0.000 0.837 70 G HN 1.062 nan 8.290 nan 0.000 0.559 71 Q N -0.627 119.183 119.800 0.017 0.000 2.666 71 Q HA 0.308 4.648 4.340 -0.000 0.000 0.276 71 Q C -0.919 175.084 176.000 0.005 0.000 0.952 71 Q CA -0.814 54.996 55.803 0.012 0.000 0.850 71 Q CB 1.486 30.227 28.738 0.005 0.000 1.512 71 Q HN 0.477 nan 8.270 nan 0.000 0.395 72 R N 1.249 121.753 120.500 0.006 0.000 2.822 72 R HA 0.284 4.624 4.340 -0.000 0.000 0.277 72 R C 0.110 176.406 176.300 -0.007 0.000 1.102 72 R CA 0.117 56.219 56.100 0.004 0.000 1.207 72 R CB -0.048 30.258 30.300 0.010 0.000 1.139 72 R HN 0.776 nan 8.270 nan 0.000 0.557 73 N N 0.191 118.883 118.700 -0.013 0.000 1.997 73 N HA -0.018 4.722 4.740 -0.000 0.000 0.225 73 N C -1.133 174.359 175.510 -0.029 0.000 1.383 73 N CA -0.220 52.813 53.050 -0.028 0.000 0.770 73 N CB 0.400 38.858 38.487 -0.048 0.000 1.178 73 N HN 0.363 nan 8.380 nan 0.000 0.515 74 D N 2.363 122.760 120.400 -0.006 0.000 6.987 74 D HA -0.191 4.449 4.640 -0.000 0.000 0.083 74 D C 0.610 176.924 176.300 0.023 0.000 0.967 74 D CA 1.343 55.354 54.000 0.018 0.000 0.738 74 D CB 0.628 41.447 40.800 0.030 0.000 1.484 74 D HN 0.297 nan 8.370 nan 0.000 0.835 75 R N 1.587 122.124 120.500 0.061 0.000 3.024 75 R HA 0.609 4.949 4.340 -0.000 0.000 0.224 75 R C 0.483 176.964 176.300 0.302 0.000 1.490 75 R CA -0.825 55.352 56.100 0.128 0.000 1.057 75 R CB 1.028 31.305 30.300 -0.038 0.000 1.723 75 R HN 0.250 nan 8.270 nan 0.000 0.520 76 K N 1.154 121.879 120.400 0.541 0.000 3.335 76 K HA 0.074 4.394 4.320 -0.000 0.000 0.179 76 K C -1.291 175.461 176.600 0.255 0.000 1.179 76 K CA -0.201 56.298 56.287 0.353 0.000 0.763 76 K CB 0.457 33.078 32.500 0.201 0.000 1.022 76 K HN 0.450 nan 8.250 nan 0.000 0.560 77 K N 1.135 121.507 120.400 -0.046 0.000 2.455 77 K HA 0.266 4.586 4.320 -0.000 0.000 0.269 77 K C -0.811 175.640 176.600 -0.248 0.000 0.972 77 K CA 0.619 56.488 56.287 -0.697 0.000 0.938 77 K CB 0.660 32.347 32.500 -1.355 0.000 0.931 77 K HN 0.319 nan 8.250 nan 0.000 0.507 78 A N 3.602 126.307 122.820 -0.192 0.000 2.572 78 A HA 0.672 4.992 4.320 -0.000 0.000 0.295 78 A C -1.247 176.288 177.584 -0.082 0.000 1.072 78 A CA -1.007 51.000 52.037 -0.050 0.000 0.691 78 A CB 1.137 20.189 19.000 0.085 0.000 1.291 78 A HN 0.653 nan 8.150 nan 0.000 0.404 79 I N 1.374 121.901 120.570 -0.072 0.000 2.582 79 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 79 I C -0.710 175.369 176.117 -0.063 0.000 1.066 79 I CA -1.094 60.131 61.300 -0.125 0.000 1.053 79 I CB 2.154 40.066 38.000 -0.145 0.000 1.241 79 I HN 0.573 nan 8.210 nan 0.000 0.421 80 V N 2.788 122.650 119.914 -0.086 0.000 2.769 80 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 80 V C -0.426 175.661 176.094 -0.012 0.000 1.061 80 V CA -0.922 61.373 62.300 -0.008 0.000 0.931 80 V CB 2.053 33.919 31.823 0.072 0.000 1.010 80 V HN 0.871 nan 8.190 nan 0.000 0.433 81 R N 3.128 123.635 120.500 0.012 0.000 2.310 81 R HA 0.622 4.962 4.340 -0.000 0.000 0.316 81 R C -0.722 175.602 176.300 0.041 0.000 1.004 81 R CA -0.602 55.505 56.100 0.012 0.000 0.900 81 R CB 0.827 31.123 30.300 -0.007 0.000 1.152 81 R HN 0.905 nan 8.270 nan 0.000 0.513 82 L N 2.313 123.580 121.223 0.073 0.000 2.464 82 L HA 0.398 4.738 4.340 -0.000 0.000 0.224 82 L C 1.203 178.099 176.870 0.044 0.000 1.219 82 L CA -0.519 54.360 54.840 0.066 0.000 0.831 82 L CB 0.050 42.160 42.059 0.085 0.000 1.284 82 L HN 0.604 nan 8.230 nan 0.000 0.522 83 A N -0.111 122.731 122.820 0.035 0.000 2.296 83 A HA 0.109 4.429 4.320 -0.000 0.000 0.276 83 A C 1.088 178.686 177.584 0.024 0.000 1.356 83 A CA -0.049 52.002 52.037 0.024 0.000 0.825 83 A CB -0.013 18.999 19.000 0.020 0.000 1.308 83 A HN 0.773 nan 8.150 nan 0.000 0.515 84 E N -0.430 119.780 120.200 0.016 0.000 2.268 84 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 84 E C 1.167 177.778 176.600 0.019 0.000 0.995 84 E CA 0.935 57.343 56.400 0.014 0.000 0.836 84 E CB -0.461 29.244 29.700 0.009 0.000 0.763 84 E HN 0.670 nan 8.360 nan 0.000 0.491 85 G N 1.478 110.290 108.800 0.020 0.000 2.690 85 G HA2 0.030 3.990 3.960 -0.000 0.000 0.294 85 G HA3 0.030 3.990 3.960 -0.000 0.000 0.294 85 G C -0.121 174.797 174.900 0.029 0.000 0.793 85 G CA -0.332 44.780 45.100 0.020 0.000 1.818 85 G HN 0.185 nan 8.290 nan 0.000 0.515 86 Q N 1.192 121.015 119.800 0.038 0.000 2.779 86 Q HA 0.346 4.686 4.340 -0.000 0.000 0.187 86 Q C 1.471 177.511 176.000 0.066 0.000 1.187 86 Q CA 0.746 56.591 55.803 0.071 0.000 1.274 86 Q CB 0.110 28.888 28.738 0.066 0.000 1.504 86 Q HN 0.989 nan 8.270 nan 0.000 0.683 87 S N -1.123 114.661 115.700 0.140 0.000 3.448 87 S HA -0.234 4.236 4.470 -0.000 0.000 0.704 87 S C -0.620 173.827 174.600 -0.254 0.000 2.352 87 S CA 0.719 58.961 58.200 0.070 0.000 2.452 87 S CB -1.002 62.218 63.200 0.033 0.000 0.315 87 S HN 0.826 nan 8.310 nan 0.000 1.437 88 I N -3.037 117.288 120.570 -0.410 0.000 2.571 88 I HA 0.731 4.901 4.170 -0.000 0.000 0.286 88 I C 0.352 176.357 176.117 -0.188 0.000 1.134 88 I CA -0.527 60.506 61.300 -0.445 0.000 1.052 88 I CB 1.416 38.838 38.000 -0.964 0.000 1.237 88 I HN 0.981 nan 8.210 nan 0.000 0.435 89 E N 4.295 124.483 120.200 -0.019 0.000 3.444 89 E HA -0.418 3.932 4.350 -0.000 0.000 0.457 89 E C 0.853 177.456 176.600 0.004 0.000 1.618 89 E CA 2.359 58.781 56.400 0.038 0.000 1.237 89 E CB -1.220 28.544 29.700 0.106 0.000 1.327 89 E HN 1.048 nan 8.360 nan 0.000 0.428 90 A N -0.926 121.899 122.820 0.008 0.000 2.726 90 A HA 0.228 4.548 4.320 -0.000 0.000 0.192 90 A C 0.781 178.373 177.584 0.014 0.000 1.412 90 A CA -0.222 51.822 52.037 0.013 0.000 1.073 90 A CB 0.618 19.631 19.000 0.023 0.000 1.331 90 A HN 0.193 nan 8.150 nan 0.000 0.537 91 L N 0.847 122.077 121.223 0.011 0.000 2.949 91 L HA 0.117 4.457 4.340 -0.000 0.000 0.263 91 L C 1.493 178.360 176.870 -0.006 0.000 1.190 91 L CA 1.410 56.262 54.840 0.019 0.000 1.022 91 L CB -1.716 40.371 42.059 0.047 0.000 1.313 91 L HN 0.595 nan 8.230 nan 0.000 0.413 92 A N -0.522 122.300 122.820 0.004 0.000 2.007 92 A HA 0.360 4.680 4.320 -0.000 0.000 0.200 92 A C 2.121 179.669 177.584 -0.060 0.000 2.019 92 A CA 0.593 52.654 52.037 0.039 0.000 1.002 92 A CB -0.995 18.114 19.000 0.182 0.000 1.213 92 A HN 0.324 nan 8.150 nan 0.000 0.635 93 G N 0.169 108.960 108.800 -0.015 0.000 2.852 93 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.225 93 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.225 93 G C 0.803 175.732 174.900 0.048 0.000 1.080 93 G CA 1.367 46.469 45.100 0.003 0.000 0.729 93 G HN 0.739 nan 8.290 nan 0.000 0.636 94 Q N 0.000 119.828 119.800 0.047 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.890 55.803 0.145 0.000 1.022 94 Q CB 0.000 28.829 28.738 0.151 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481