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 1jl3_1_C DATA FIRST_RESID 4 DATA SEQUENCE KIIYFLCTGN SCRSQMAEGW AKQYLXXEWK VYSAGIEAHG LNPNAVKAMK DATA SEQUENCE EVGIDISNQT SDIIDSDILN NADLVVTLCX XXXXXXXXXX XXVKREHWGF DATA SEQUENCE DDPARAQGTE EEKWAFFQRV RDEIGNRLKE FAETGK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.599 176.600 -0.001 0.000 0.988 4 K CA 0.000 56.070 56.287 -0.362 0.000 0.838 4 K CB 0.000 32.403 32.500 -0.161 0.000 1.064 5 I N 2.858 123.516 120.570 0.148 0.000 2.336 5 I HA 0.404 4.574 4.170 0.001 0.000 0.292 5 I C -0.183 176.176 176.117 0.403 0.000 0.991 5 I CA -0.679 60.803 61.300 0.303 0.000 1.227 5 I CB 1.612 39.720 38.000 0.180 0.000 1.366 5 I HN 0.151 nan 8.210 nan 0.000 0.466 6 I N 7.106 127.910 120.570 0.390 0.000 2.433 6 I HA 0.353 4.523 4.170 0.001 0.000 0.292 6 I C -1.586 174.550 176.117 0.032 0.000 1.001 6 I CA -0.567 60.783 61.300 0.083 0.000 1.119 6 I CB 1.546 39.394 38.000 -0.254 0.000 1.289 6 I HN 0.555 nan 8.210 nan 0.000 0.438 7 Y N 7.472 127.625 120.300 -0.246 0.000 2.338 7 Y HA 0.429 4.980 4.550 0.001 0.000 0.328 7 Y C -1.229 174.474 175.900 -0.328 0.000 0.965 7 Y CA -1.117 56.898 58.100 -0.142 0.000 1.208 7 Y CB 1.156 39.588 38.460 -0.046 0.000 1.132 7 Y HN 0.456 nan 8.280 nan 0.000 0.469 8 F N 6.245 126.236 119.950 0.069 0.000 2.404 8 F HA 0.348 4.875 4.527 0.001 0.000 0.358 8 F C -0.850 174.823 175.800 -0.211 0.000 1.120 8 F CA -0.449 57.483 58.000 -0.113 0.000 1.144 8 F CB 0.687 39.650 39.000 -0.062 0.000 1.133 8 F HN 0.288 nan 8.300 nan 0.000 0.495 9 L N 3.806 124.971 121.223 -0.097 0.000 2.342 9 L HA 0.683 5.024 4.340 0.001 0.000 0.271 9 L C -0.285 176.564 176.870 -0.036 0.000 1.008 9 L CA -0.451 54.290 54.840 -0.164 0.000 0.818 9 L CB 1.802 43.702 42.059 -0.266 0.000 1.296 9 L HN 0.756 nan 8.230 nan 0.000 0.427 10 C N -0.710 118.572 119.300 -0.030 0.000 3.316 10 C HA 0.437 4.898 4.460 0.001 0.000 0.360 10 C C 1.828 176.822 174.990 0.006 0.000 1.560 10 C CA 0.395 59.424 59.018 0.019 0.000 1.229 10 C CB 1.597 29.363 27.740 0.043 0.000 1.823 10 C HN 1.014 nan 8.230 nan 0.000 0.440 11 T N -0.070 114.502 114.554 0.029 0.000 2.881 11 T HA 0.261 4.611 4.350 0.001 0.000 0.270 11 T C 0.748 175.466 174.700 0.030 0.000 1.068 11 T CA 1.373 63.491 62.100 0.030 0.000 1.131 11 T CB -0.283 68.612 68.868 0.046 0.000 0.871 11 T HN 1.309 nan 8.240 nan 0.000 0.479 12 G N 0.022 108.835 108.800 0.022 0.000 2.949 12 G HA2 0.535 4.495 3.960 0.001 0.000 0.285 12 G HA3 0.535 4.495 3.960 0.001 0.000 0.285 12 G C -1.197 173.683 174.900 -0.034 0.000 1.395 12 G CA -0.923 44.177 45.100 -0.000 0.000 0.901 12 G HN 0.119 nan 8.290 nan 0.000 0.519 13 N N -0.862 117.788 118.700 -0.084 0.000 2.646 13 N HA 0.335 5.076 4.740 0.001 0.000 0.303 13 N C 0.397 175.841 175.510 -0.110 0.000 1.921 13 N CA -0.231 52.781 53.050 -0.064 0.000 0.872 13 N CB 1.027 39.495 38.487 -0.032 0.000 1.327 13 N HN 0.200 nan 8.380 nan 0.000 0.492 14 S N -1.790 113.837 115.700 -0.121 0.000 2.741 14 S HA 0.214 4.684 4.470 0.001 0.000 0.245 14 S C 0.902 175.496 174.600 -0.009 0.000 1.083 14 S CA 0.033 58.164 58.200 -0.115 0.000 0.873 14 S CB 0.540 63.616 63.200 -0.207 0.000 0.814 14 S HN 0.559 nan 8.310 nan 0.000 0.476 15 C N 0.986 120.290 119.300 0.006 0.000 3.164 15 C HA 0.365 4.825 4.460 0.001 0.000 0.184 15 C C 2.357 177.332 174.990 -0.025 0.000 2.500 15 C CA -0.255 58.785 59.018 0.036 0.000 1.179 15 C CB -0.929 26.837 27.740 0.042 0.000 1.239 15 C HN 0.423 nan 8.230 nan 0.000 0.738 16 R N 2.558 123.023 120.500 -0.058 0.000 2.094 16 R HA -0.172 4.169 4.340 0.001 0.000 0.239 16 R C 2.279 178.522 176.300 -0.095 0.000 1.137 16 R CA 2.323 58.366 56.100 -0.095 0.000 0.943 16 R CB -0.661 29.614 30.300 -0.041 0.000 0.850 16 R HN 0.745 nan 8.270 nan 0.000 0.433 17 S N 0.608 116.282 115.700 -0.044 0.000 2.402 17 S HA -0.130 4.340 4.470 0.001 0.000 0.229 17 S C 1.881 176.445 174.600 -0.061 0.000 1.021 17 S CA 0.723 58.904 58.200 -0.032 0.000 0.974 17 S CB -0.118 63.095 63.200 0.021 0.000 0.800 17 S HN 0.242 nan 8.310 nan 0.000 0.484 18 Q N 0.850 120.621 119.800 -0.048 0.000 2.123 18 Q HA 0.159 4.499 4.340 0.001 0.000 0.199 18 Q C 2.282 178.230 176.000 -0.087 0.000 0.966 18 Q CA 1.096 56.872 55.803 -0.046 0.000 0.845 18 Q CB -0.400 28.320 28.738 -0.029 0.000 0.907 18 Q HN 0.633 nan 8.270 nan 0.000 0.439 19 M N -0.137 119.408 119.600 -0.092 0.000 2.200 19 M HA -0.069 4.412 4.480 0.001 0.000 0.265 19 M C 2.275 178.530 176.300 -0.075 0.000 1.066 19 M CA 1.235 56.479 55.300 -0.093 0.000 1.127 19 M CB -0.340 32.236 32.600 -0.040 0.000 1.379 19 M HN 0.129 nan 8.290 nan 0.000 0.420 20 A N 0.356 123.049 122.820 -0.211 0.000 1.902 20 A HA -0.226 4.095 4.320 0.001 0.000 0.217 20 A C 1.980 179.210 177.584 -0.590 0.000 1.181 20 A CA 2.029 53.778 52.037 -0.480 0.000 0.623 20 A CB -0.800 17.676 19.000 -0.872 0.000 0.818 20 A HN 0.577 nan 8.150 nan 0.000 0.443 21 E N -0.474 119.481 120.200 -0.408 0.000 2.077 21 E HA -0.128 4.223 4.350 0.001 0.000 0.193 21 E C 2.064 178.624 176.600 -0.067 0.000 0.989 21 E CA 1.162 57.473 56.400 -0.148 0.000 0.800 21 E CB -0.475 29.227 29.700 0.003 0.000 0.746 21 E HN 0.494 nan 8.360 nan 0.000 0.452 22 G N 0.263 109.001 108.800 -0.104 0.000 2.421 22 G HA2 -0.273 3.688 3.960 0.001 0.000 0.216 22 G HA3 -0.273 3.688 3.960 0.001 0.000 0.216 22 G C 1.126 175.981 174.900 -0.075 0.000 1.171 22 G CA 0.790 45.811 45.100 -0.132 0.000 0.775 22 G HN 0.400 nan 8.290 nan 0.000 0.543 23 W N 0.931 122.194 121.300 -0.061 0.000 2.358 23 W HA 0.115 4.776 4.660 0.001 0.000 0.303 23 W C 3.084 179.672 176.519 0.114 0.000 1.208 23 W CA 0.933 58.298 57.345 0.032 0.000 1.274 23 W CB -0.090 29.340 29.460 -0.051 0.000 1.138 23 W HN 0.272 nan 8.180 nan 0.000 0.515 24 A N 0.537 123.518 122.820 0.269 0.000 1.908 24 A HA -0.235 4.085 4.320 0.001 0.000 0.218 24 A C 1.838 179.566 177.584 0.240 0.000 1.181 24 A CA 1.925 54.127 52.037 0.274 0.000 0.627 24 A CB -0.681 18.509 19.000 0.317 0.000 0.818 24 A HN 0.306 nan 8.150 nan 0.000 0.445 25 K N -1.173 119.322 120.400 0.159 0.000 2.147 25 K HA -0.174 4.147 4.320 0.001 0.000 0.205 25 K C 2.296 178.948 176.600 0.087 0.000 1.049 25 K CA 1.524 57.874 56.287 0.105 0.000 0.936 25 K CB -0.071 32.453 32.500 0.039 0.000 0.722 25 K HN 0.473 nan 8.250 nan 0.000 0.446 26 Q N -0.518 119.340 119.800 0.096 0.000 2.187 26 Q HA -0.070 4.270 4.340 0.001 0.000 0.199 26 Q C 0.936 176.845 176.000 -0.152 0.000 0.957 26 Q CA 1.537 57.322 55.803 -0.030 0.000 0.857 26 Q CB 0.158 28.880 28.738 -0.027 0.000 0.929 26 Q HN 0.380 nan 8.270 nan 0.000 0.453 27 Y N -1.353 119.042 120.300 0.158 0.000 2.507 27 Y HA 0.289 4.840 4.550 0.001 0.000 0.263 27 Y C 0.415 176.403 175.900 0.146 0.000 1.093 27 Y CA -0.252 57.936 58.100 0.148 0.000 1.285 27 Y CB 0.743 39.297 38.460 0.158 0.000 1.115 27 Y HN -0.033 nan 8.280 nan 0.000 0.533 32 W N 2.812 124.153 121.300 0.068 0.000 2.529 32 W HA 0.516 5.176 4.660 0.000 0.000 0.321 32 W C -0.406 176.137 176.519 0.040 0.000 1.047 32 W CA -0.723 56.669 57.345 0.079 0.000 1.216 32 W CB 1.433 30.972 29.460 0.131 0.000 1.357 32 W HN -0.259 nan 8.180 nan 0.000 0.489 33 K N 3.222 123.797 120.400 0.290 0.000 2.240 33 K HA 0.474 4.795 4.320 0.001 0.000 0.271 33 K C -0.817 175.787 176.600 0.007 0.000 1.018 33 K CA -0.828 55.509 56.287 0.082 0.000 0.874 33 K CB 1.518 34.093 32.500 0.124 0.000 1.098 33 K HN 0.248 nan 8.250 nan 0.000 0.458 34 V N 4.786 124.585 119.914 -0.190 0.000 2.427 34 V HA 0.431 4.552 4.120 0.001 0.000 0.286 34 V C -0.794 175.051 176.094 -0.414 0.000 1.034 34 V CA -0.677 61.558 62.300 -0.110 0.000 0.893 34 V CB 0.437 32.312 31.823 0.087 0.000 0.982 34 V HN 0.562 nan 8.190 nan 0.000 0.452 35 Y N 1.583 122.019 120.300 0.228 0.000 2.609 35 Y HA 0.741 5.292 4.550 0.001 0.000 0.342 35 Y C 0.222 176.386 175.900 0.441 0.000 1.058 35 Y CA -0.768 57.477 58.100 0.242 0.000 1.055 35 Y CB 2.484 40.977 38.460 0.055 0.000 1.292 35 Y HN 0.680 nan 8.280 nan 0.000 0.476 36 S N 0.553 116.592 115.700 0.566 0.000 2.579 36 S HA 1.003 5.473 4.470 0.001 0.000 0.272 36 S C -1.262 173.502 174.600 0.273 0.000 1.141 36 S CA -0.353 58.080 58.200 0.388 0.000 0.843 36 S CB 2.201 65.550 63.200 0.248 0.000 1.122 36 S HN 1.416 nan 8.310 nan 0.000 0.468 37 A N 0.428 123.269 122.820 0.034 0.000 2.586 37 A HA 0.956 5.276 4.320 0.001 0.000 0.290 37 A C -0.259 177.279 177.584 -0.076 0.000 1.086 37 A CA -0.430 51.602 52.037 -0.009 0.000 0.665 37 A CB 0.819 19.809 19.000 -0.016 0.000 1.279 37 A HN 1.893 nan 8.150 nan 0.000 0.423 38 G N -0.848 107.928 108.800 -0.041 0.000 2.533 38 G HA2 0.540 4.500 3.960 0.001 0.000 0.304 38 G HA3 0.540 4.500 3.960 0.001 0.000 0.304 38 G C 0.440 175.324 174.900 -0.025 0.000 1.263 38 G CA -0.580 44.498 45.100 -0.037 0.000 0.964 38 G HN 0.670 nan 8.290 nan 0.000 0.479 39 I N -0.552 120.007 120.570 -0.017 0.000 2.286 39 I HA -0.059 4.112 4.170 0.001 0.000 0.248 39 I C 1.207 177.332 176.117 0.014 0.000 1.115 39 I CA 1.269 62.566 61.300 -0.006 0.000 1.392 39 I CB -0.035 37.965 38.000 -0.000 0.000 1.065 39 I HN 0.649 nan 8.210 nan 0.000 0.418 40 E N 0.623 120.839 120.200 0.027 0.000 2.336 40 E HA 0.770 5.121 4.350 0.001 0.000 0.267 40 E C -0.960 175.664 176.600 0.040 0.000 0.906 40 E CA -1.021 55.409 56.400 0.049 0.000 0.781 40 E CB 1.904 31.652 29.700 0.080 0.000 1.261 40 E HN 0.047 nan 8.360 nan 0.000 0.436 41 A N 1.325 124.174 122.820 0.048 0.000 2.437 41 A HA 0.595 4.916 4.320 0.001 0.000 0.293 41 A C -1.140 176.470 177.584 0.043 0.000 1.038 41 A CA -0.669 51.363 52.037 -0.008 0.000 0.708 41 A CB 0.364 19.361 19.000 -0.004 0.000 1.251 41 A HN 0.984 nan 8.150 nan 0.000 0.409 42 H N 0.553 119.642 119.070 0.030 0.000 2.885 42 H HA 0.572 5.128 4.556 0.001 0.000 0.254 42 H C 0.359 175.704 175.328 0.029 0.000 1.185 42 H CA -0.242 55.823 56.048 0.028 0.000 1.029 42 H CB 0.248 30.027 29.762 0.029 0.000 1.743 42 H HN 1.855 nan 8.280 nan 0.000 0.632 43 G N 0.264 108.998 108.800 -0.109 0.000 2.484 43 G HA2 -0.068 3.892 3.960 0.001 0.000 0.685 43 G HA3 -0.068 3.892 3.960 0.001 0.000 0.685 43 G C -1.182 173.671 174.900 -0.078 0.000 1.294 43 G CA -0.777 44.302 45.100 -0.036 0.000 0.879 43 G HN 0.330 nan 8.290 nan 0.000 0.646 44 L N 1.449 122.656 121.223 -0.026 0.000 2.455 44 L HA 0.182 4.523 4.340 0.001 0.000 0.272 44 L C 0.931 177.805 176.870 0.007 0.000 1.174 44 L CA -0.678 54.150 54.840 -0.019 0.000 0.869 44 L CB 0.664 42.716 42.059 -0.012 0.000 1.130 44 L HN 0.656 nan 8.230 nan 0.000 0.474 45 N N 5.484 124.199 118.700 0.024 0.000 2.430 45 N HA 0.124 4.865 4.740 0.001 0.000 0.265 45 N C -1.922 173.582 175.510 -0.010 0.000 1.100 45 N CA -1.505 51.578 53.050 0.054 0.000 0.961 45 N CB 1.809 40.383 38.487 0.145 0.000 1.075 45 N HN 0.277 nan 8.380 nan 0.000 0.478 46 P HA -0.087 nan 4.420 nan 0.000 0.217 46 P C 0.811 178.022 177.300 -0.147 0.000 1.148 46 P CA 1.090 64.141 63.100 -0.083 0.000 0.828 46 P CB 0.366 32.016 31.700 -0.083 0.000 0.783 47 N N -0.651 117.884 118.700 -0.275 0.000 2.244 47 N HA -0.088 4.652 4.740 0.001 0.000 0.183 47 N C 1.661 177.006 175.510 -0.275 0.000 1.016 47 N CA 1.395 54.158 53.050 -0.478 0.000 0.866 47 N CB -0.511 37.183 38.487 -1.321 0.000 0.980 47 N HN 0.100 nan 8.380 nan 0.000 0.430 48 A N 0.906 123.651 122.820 -0.126 0.000 1.897 48 A HA -0.026 4.295 4.320 0.001 0.000 0.215 48 A C 2.521 180.117 177.584 0.019 0.000 1.181 48 A CA 0.904 52.989 52.037 0.080 0.000 0.620 48 A CB -0.603 18.478 19.000 0.135 0.000 0.821 48 A HN 0.075 nan 8.150 nan 0.000 0.443 49 V N 0.411 120.315 119.914 -0.017 0.000 2.295 49 V HA -0.273 3.847 4.120 0.001 0.000 0.246 49 V C 2.534 178.619 176.094 -0.015 0.000 1.049 49 V CA 2.382 64.664 62.300 -0.031 0.000 1.024 49 V CB -0.664 31.135 31.823 -0.040 0.000 0.648 49 V HN 0.677 nan 8.190 nan 0.000 0.447 50 K N 0.259 120.660 120.400 0.002 0.000 2.057 50 K HA -0.175 4.145 4.320 0.001 0.000 0.207 50 K C 2.208 178.928 176.600 0.200 0.000 1.049 50 K CA 1.546 57.863 56.287 0.050 0.000 0.931 50 K CB -0.325 32.149 32.500 -0.043 0.000 0.714 50 K HN 0.422 nan 8.250 nan 0.000 0.440 51 A N 1.078 124.058 122.820 0.266 0.000 1.902 51 A HA -0.160 4.160 4.320 0.001 0.000 0.217 51 A C 2.093 179.694 177.584 0.030 0.000 1.181 51 A CA 1.519 53.662 52.037 0.177 0.000 0.623 51 A CB -0.368 18.666 19.000 0.056 0.000 0.818 51 A HN 0.285 nan 8.150 nan 0.000 0.443 52 M N -0.507 119.068 119.600 -0.041 0.000 2.254 52 M HA -0.057 4.424 4.480 0.001 0.000 0.265 52 M C 2.030 178.245 176.300 -0.142 0.000 1.066 52 M CA 1.624 56.819 55.300 -0.176 0.000 1.123 52 M CB -1.102 31.360 32.600 -0.229 0.000 1.388 52 M HN 0.563 nan 8.290 nan 0.000 0.425 53 K N 0.518 120.879 120.400 -0.064 0.000 2.147 53 K HA -0.191 4.130 4.320 0.001 0.000 0.205 53 K C 1.936 178.521 176.600 -0.025 0.000 1.049 53 K CA 1.172 57.430 56.287 -0.049 0.000 0.936 53 K CB -0.028 32.457 32.500 -0.024 0.000 0.722 53 K HN 0.217 nan 8.250 nan 0.000 0.446 54 E N 0.813 121.025 120.200 0.019 0.000 2.153 54 E HA -0.135 4.216 4.350 0.001 0.000 0.194 54 E C 1.436 178.044 176.600 0.014 0.000 0.988 54 E CA 1.531 57.960 56.400 0.048 0.000 0.811 54 E CB 0.184 29.953 29.700 0.114 0.000 0.746 54 E HN 0.307 nan 8.360 nan 0.000 0.466 55 V N -3.372 116.518 119.914 -0.039 0.000 3.514 55 V HA 0.431 4.552 4.120 0.001 0.000 0.301 55 V C 1.034 177.074 176.094 -0.089 0.000 1.346 55 V CA 0.484 62.756 62.300 -0.046 0.000 1.156 55 V CB -0.036 31.742 31.823 -0.074 0.000 1.029 55 V HN 0.216 nan 8.190 nan 0.000 0.428 56 G N 0.923 109.670 108.800 -0.087 0.000 2.137 56 G HA2 -0.215 3.745 3.960 0.001 0.000 0.237 56 G HA3 -0.215 3.745 3.960 0.001 0.000 0.237 56 G C -0.218 174.603 174.900 -0.131 0.000 1.002 56 G CA 0.354 45.403 45.100 -0.085 0.000 0.702 56 G HN 0.630 nan 8.290 nan 0.000 0.515 57 I N 0.623 121.078 120.570 -0.192 0.000 2.406 57 I HA 0.353 4.524 4.170 0.001 0.000 0.290 57 I C -0.791 175.226 176.117 -0.167 0.000 0.999 57 I CA -0.875 60.293 61.300 -0.219 0.000 1.124 57 I CB 1.888 39.656 38.000 -0.387 0.000 1.289 57 I HN 0.062 nan 8.210 nan 0.000 0.441 58 D N 7.228 127.555 120.400 -0.122 0.000 2.412 58 D HA 0.318 4.959 4.640 0.001 0.000 0.224 58 D C 0.451 176.700 176.300 -0.086 0.000 1.093 58 D CA -0.380 53.566 54.000 -0.091 0.000 0.850 58 D CB 0.899 41.660 40.800 -0.065 0.000 1.046 58 D HN 0.538 nan 8.370 nan 0.000 0.507 59 I N 1.014 121.533 120.570 -0.085 0.000 3.974 59 I HA 0.168 4.339 4.170 0.001 0.000 0.334 59 I C 1.324 177.413 176.117 -0.046 0.000 1.437 59 I CA -0.340 60.918 61.300 -0.069 0.000 1.113 59 I CB 0.222 38.172 38.000 -0.084 0.000 1.063 59 I HN 0.204 nan 8.210 nan 0.000 0.400 60 S N 0.988 116.662 115.700 -0.043 0.000 2.440 60 S HA -0.081 4.390 4.470 0.001 0.000 0.238 60 S C 1.323 175.910 174.600 -0.021 0.000 1.010 60 S CA 1.109 59.290 58.200 -0.032 0.000 0.972 60 S CB -0.601 62.579 63.200 -0.033 0.000 0.774 60 S HN 0.608 nan 8.310 nan 0.000 0.501 61 N N 1.169 119.857 118.700 -0.019 0.000 2.236 61 N HA 0.158 4.899 4.740 0.001 0.000 0.196 61 N C -0.328 175.181 175.510 -0.000 0.000 1.114 61 N CA 0.051 53.096 53.050 -0.009 0.000 0.859 61 N CB 0.202 38.683 38.487 -0.009 0.000 0.982 61 N HN 0.630 nan 8.380 nan 0.000 0.493 62 Q N 1.116 120.914 119.800 -0.003 0.000 2.304 62 Q HA 0.117 4.458 4.340 0.001 0.000 0.260 62 Q C 0.339 176.349 176.000 0.017 0.000 0.965 62 Q CA 0.069 55.878 55.803 0.011 0.000 0.898 62 Q CB 0.830 29.570 28.738 0.003 0.000 1.196 62 Q HN 0.198 nan 8.270 nan 0.000 0.402 63 T N -0.880 113.695 114.554 0.034 0.000 2.882 63 T HA 0.242 4.592 4.350 0.001 0.000 0.287 63 T C 0.245 174.965 174.700 0.034 0.000 1.014 63 T CA -0.893 61.227 62.100 0.033 0.000 1.049 63 T CB 1.551 70.445 68.868 0.044 0.000 1.001 63 T HN 0.362 nan 8.240 nan 0.000 0.525 64 S N 1.461 117.172 115.700 0.018 0.000 2.404 64 S HA 0.337 4.807 4.470 0.001 0.000 0.309 64 S C -1.030 173.582 174.600 0.020 0.000 1.076 64 S CA -0.806 57.395 58.200 0.001 0.000 1.095 64 S CB -0.471 62.707 63.200 -0.037 0.000 0.972 64 S HN 0.699 nan 8.310 nan 0.000 0.484 65 D N 3.717 124.141 120.400 0.040 0.000 2.433 65 D HA 0.401 5.041 4.640 0.001 0.000 0.236 65 D C 0.372 176.703 176.300 0.051 0.000 1.026 65 D CA -0.518 53.516 54.000 0.056 0.000 0.884 65 D CB 1.737 42.592 40.800 0.091 0.000 1.384 65 D HN 0.614 nan 8.370 nan 0.000 0.477 66 I N -2.058 118.541 120.570 0.049 0.000 3.021 66 I HA 0.376 4.546 4.170 0.001 0.000 0.303 66 I C 0.482 176.636 176.117 0.063 0.000 1.044 66 I CA -0.842 60.482 61.300 0.039 0.000 1.266 66 I CB 0.556 38.577 38.000 0.034 0.000 1.447 66 I HN 0.197 nan 8.210 nan 0.000 0.593 67 I N 2.548 123.141 120.570 0.040 0.000 2.741 67 I HA -0.068 4.103 4.170 0.001 0.000 0.288 67 I C 0.280 176.469 176.117 0.121 0.000 1.192 67 I CA 0.731 62.076 61.300 0.076 0.000 1.426 67 I CB -0.198 37.803 38.000 0.002 0.000 1.367 67 I HN 0.624 nan 8.210 nan 0.000 0.563 68 D N 5.102 125.623 120.400 0.201 0.000 2.274 68 D HA 0.096 4.736 4.640 0.001 0.000 0.239 68 D C 1.117 177.459 176.300 0.070 0.000 1.104 68 D CA -0.283 53.771 54.000 0.090 0.000 0.840 68 D CB 1.544 42.358 40.800 0.024 0.000 1.100 68 D HN 0.625 nan 8.370 nan 0.000 0.477 69 S N 3.034 118.755 115.700 0.035 0.000 2.400 69 S HA -0.199 4.271 4.470 0.001 0.000 0.232 69 S C 1.125 175.718 174.600 -0.011 0.000 1.025 69 S CA 0.931 59.144 58.200 0.021 0.000 0.993 69 S CB 0.082 63.288 63.200 0.010 0.000 0.808 69 S HN 0.511 nan 8.310 nan 0.000 0.478 70 D N 1.675 122.048 120.400 -0.044 0.000 2.123 70 D HA 0.095 4.736 4.640 0.001 0.000 0.200 70 D C 2.013 178.224 176.300 -0.148 0.000 0.976 70 D CA 1.082 55.033 54.000 -0.082 0.000 0.831 70 D CB -0.257 40.490 40.800 -0.088 0.000 0.974 70 D HN 0.453 nan 8.370 nan 0.000 0.469 71 I N 0.663 121.090 120.570 -0.237 0.000 2.252 71 I HA -0.224 3.946 4.170 0.001 0.000 0.245 71 I C 2.406 178.322 176.117 -0.335 0.000 1.102 71 I CA 0.420 61.440 61.300 -0.468 0.000 1.385 71 I CB -0.105 37.362 38.000 -0.890 0.000 1.064 71 I HN -0.017 nan 8.210 nan 0.000 0.414 72 L N 1.296 122.472 121.223 -0.077 0.000 2.046 72 L HA -0.234 4.107 4.340 0.001 0.000 0.208 72 L C 2.230 179.113 176.870 0.022 0.000 1.077 72 L CA 1.845 56.751 54.840 0.109 0.000 0.747 72 L CB -0.997 41.168 42.059 0.176 0.000 0.896 72 L HN 0.294 nan 8.230 nan 0.000 0.432 73 N N -0.485 118.204 118.700 -0.017 0.000 2.244 73 N HA -0.170 4.571 4.740 0.001 0.000 0.183 73 N C 0.905 176.396 175.510 -0.032 0.000 1.016 73 N CA 1.205 54.244 53.050 -0.019 0.000 0.866 73 N CB -0.047 38.426 38.487 -0.024 0.000 0.980 73 N HN 0.469 nan 8.380 nan 0.000 0.430 74 N N 0.499 119.159 118.700 -0.067 0.000 2.280 74 N HA 0.099 4.840 4.740 0.001 0.000 0.192 74 N C -0.128 175.354 175.510 -0.047 0.000 1.109 74 N CA -0.074 52.938 53.050 -0.063 0.000 0.855 74 N CB 0.548 38.980 38.487 -0.092 0.000 0.974 74 N HN 0.191 nan 8.380 nan 0.000 0.482 75 A N 0.570 123.367 122.820 -0.039 0.000 2.462 75 A HA 0.129 4.450 4.320 0.001 0.000 0.243 75 A C 0.751 178.366 177.584 0.053 0.000 1.076 75 A CA 0.012 52.057 52.037 0.013 0.000 0.773 75 A CB 0.555 19.587 19.000 0.053 0.000 1.010 75 A HN 0.063 nan 8.150 nan 0.000 0.493 76 D N -0.020 120.441 120.400 0.102 0.000 2.324 76 D HA 0.131 4.772 4.640 0.001 0.000 0.212 76 D C -0.280 176.114 176.300 0.157 0.000 0.984 76 D CA 0.875 54.945 54.000 0.117 0.000 0.885 76 D CB 0.386 41.254 40.800 0.113 0.000 0.996 76 D HN 0.349 nan 8.370 nan 0.000 0.505 77 L N 0.878 122.204 121.223 0.171 0.000 2.464 77 L HA 0.354 4.694 4.340 0.001 0.000 0.266 77 L C -1.595 175.238 176.870 -0.061 0.000 0.965 77 L CA -0.667 54.215 54.840 0.069 0.000 0.833 77 L CB 2.383 44.500 42.059 0.097 0.000 1.296 77 L HN -0.363 nan 8.230 nan 0.000 0.405 78 V N 5.496 125.343 119.914 -0.111 0.000 2.409 78 V HA 0.605 4.726 4.120 0.001 0.000 0.291 78 V C -0.651 175.257 176.094 -0.311 0.000 1.020 78 V CA -0.628 61.576 62.300 -0.161 0.000 0.848 78 V CB 1.925 33.711 31.823 -0.062 0.000 0.990 78 V HN 0.519 nan 8.190 nan 0.000 0.430 79 V N 4.379 124.004 119.914 -0.482 0.000 2.378 79 V HA 0.455 4.576 4.120 0.001 0.000 0.288 79 V C 0.392 176.301 176.094 -0.309 0.000 1.016 79 V CA -0.508 61.433 62.300 -0.598 0.000 0.840 79 V CB 2.004 33.194 31.823 -1.055 0.000 0.994 79 V HN 1.000 nan 8.190 nan 0.000 0.431 80 T N 3.001 117.457 114.554 -0.164 0.000 2.909 80 T HA 0.673 5.023 4.350 0.001 0.000 0.286 80 T C 0.428 175.202 174.700 0.125 0.000 1.002 80 T CA -0.546 61.574 62.100 0.034 0.000 1.074 80 T CB 1.519 70.460 68.868 0.121 0.000 0.984 80 T HN 0.368 nan 8.240 nan 0.000 0.495 81 L N 0.800 122.128 121.223 0.174 0.000 2.858 81 L HA 0.284 4.625 4.340 0.001 0.000 0.251 81 L C 1.011 178.023 176.870 0.236 0.000 1.149 81 L CA -0.585 54.411 54.840 0.259 0.000 0.955 81 L CB 0.069 42.309 42.059 0.301 0.000 1.289 81 L HN 0.822 nan 8.230 nan 0.000 0.542 97 K N 2.919 123.351 120.400 0.053 0.000 2.382 97 K HA 0.623 4.943 4.320 0.001 0.000 0.275 97 K C -0.079 176.532 176.600 0.018 0.000 1.009 97 K CA -0.038 56.282 56.287 0.055 0.000 0.970 97 K CB 0.577 33.137 32.500 0.100 0.000 0.934 97 K HN 0.680 nan 8.250 nan 0.000 0.479 98 R N 1.159 121.662 120.500 0.005 0.000 2.621 98 R HA 0.302 4.642 4.340 0.001 0.000 0.284 98 R C -1.138 175.140 176.300 -0.036 0.000 0.998 98 R CA -0.369 55.707 56.100 -0.040 0.000 0.895 98 R CB 1.261 31.541 30.300 -0.032 0.000 1.195 98 R HN 0.671 nan 8.270 nan 0.000 0.450 99 E N 1.462 121.591 120.200 -0.118 0.000 2.343 99 E HA 0.198 4.549 4.350 0.001 0.000 0.270 99 E C -1.620 174.902 176.600 -0.129 0.000 0.895 99 E CA -1.071 55.274 56.400 -0.092 0.000 0.767 99 E CB 2.132 31.746 29.700 -0.143 0.000 1.248 99 E HN 0.479 nan 8.360 nan 0.000 0.440 100 H N 1.920 120.946 119.070 -0.072 0.000 2.646 100 H HA 0.343 4.899 4.556 0.001 0.000 0.328 100 H C -1.700 173.742 175.328 0.191 0.000 0.998 100 H CA -0.673 55.355 56.048 -0.035 0.000 1.225 100 H CB 0.518 30.279 29.762 -0.003 0.000 1.457 100 H HN 0.307 nan 8.280 nan 0.000 0.505 101 W N 4.297 125.337 121.300 -0.433 0.000 2.424 101 W HA 0.525 5.185 4.660 0.000 0.000 0.318 101 W C 0.212 176.285 176.519 -0.743 0.000 1.016 101 W CA -1.509 55.545 57.345 -0.484 0.000 1.268 101 W CB 1.189 30.591 29.460 -0.096 0.000 1.297 101 W HN 0.844 nan 8.180 nan 0.000 0.428 102 G N 2.310 110.676 108.800 -0.723 0.000 2.377 102 G HA2 0.710 4.670 3.960 0.001 0.000 0.299 102 G HA3 0.710 4.670 3.960 0.001 0.000 0.299 102 G C -1.660 172.721 174.900 -0.865 0.000 1.150 102 G CA -0.204 44.545 45.100 -0.585 0.000 0.847 102 G HN 0.194 nan 8.290 nan 0.000 0.501 103 F N -0.114 119.837 119.950 0.001 0.000 2.591 103 F HA 0.305 4.832 4.527 0.001 0.000 0.309 103 F C -0.195 175.623 175.800 0.030 0.000 1.098 103 F CA -1.000 57.004 58.000 0.007 0.000 0.937 103 F CB 2.147 41.141 39.000 -0.010 0.000 1.250 103 F HN 0.291 nan 8.300 nan 0.000 0.447 104 D N 0.701 121.247 120.400 0.243 0.000 2.382 104 D HA 0.065 4.705 4.640 0.001 0.000 0.240 104 D C -0.543 175.859 176.300 0.171 0.000 1.146 104 D CA 0.291 54.440 54.000 0.247 0.000 0.897 104 D CB 0.572 41.609 40.800 0.395 0.000 1.197 104 D HN 0.337 nan 8.370 nan 0.000 0.432 105 D N 1.067 121.560 120.400 0.156 0.000 2.365 105 D HA 0.139 4.780 4.640 0.001 0.000 0.237 105 D C -1.885 174.344 176.300 -0.119 0.000 1.190 105 D CA -2.062 51.946 54.000 0.014 0.000 0.867 105 D CB 1.294 42.133 40.800 0.065 0.000 1.050 105 D HN 0.003 nan 8.370 nan 0.000 0.491 106 P HA -0.052 nan 4.420 nan 0.000 0.222 106 P C 0.860 177.861 177.300 -0.498 0.000 1.147 106 P CA 0.786 63.153 63.100 -1.221 0.000 0.790 106 P CB 0.258 30.760 31.700 -1.998 0.000 0.780 107 A N -0.222 122.505 122.820 -0.156 0.000 2.121 107 A HA -0.095 4.226 4.320 0.001 0.000 0.218 107 A C 1.827 179.486 177.584 0.125 0.000 1.154 107 A CA 1.016 53.111 52.037 0.098 0.000 0.679 107 A CB -0.772 18.311 19.000 0.139 0.000 0.795 107 A HN 0.127 nan 8.150 nan 0.000 0.458 108 R N -0.195 120.379 120.500 0.124 0.000 2.586 108 R HA 0.396 4.736 4.340 0.001 0.000 0.306 108 R C 0.281 176.700 176.300 0.198 0.000 1.079 108 R CA 0.189 56.375 56.100 0.145 0.000 1.083 108 R CB 0.246 30.619 30.300 0.121 0.000 1.306 108 R HN 0.391 nan 8.270 nan 0.000 0.567 109 A N 1.018 124.001 122.820 0.272 0.000 2.462 109 A HA 0.142 4.462 4.320 0.001 0.000 0.243 109 A C 0.026 177.714 177.584 0.173 0.000 1.076 109 A CA 0.172 52.404 52.037 0.326 0.000 0.773 109 A CB 0.436 19.722 19.000 0.476 0.000 1.010 109 A HN 0.121 nan 8.150 nan 0.000 0.493 110 Q N -0.130 119.726 119.800 0.092 0.000 2.433 110 Q HA 0.691 5.032 4.340 0.001 0.000 0.279 110 Q C 0.269 176.302 176.000 0.054 0.000 1.105 110 Q CA 0.368 56.206 55.803 0.059 0.000 0.815 110 Q CB 2.009 30.756 28.738 0.017 0.000 1.403 110 Q HN 1.946 nan 8.270 nan 0.000 0.435 111 G N 0.360 109.192 108.800 0.053 0.000 2.447 111 G HA2 -0.172 3.788 3.960 0.001 0.000 0.220 111 G HA3 -0.172 3.788 3.960 0.001 0.000 0.220 111 G C -0.293 174.650 174.900 0.072 0.000 1.261 111 G CA -0.372 44.758 45.100 0.051 0.000 1.000 111 G HN 0.831 nan 8.290 nan 0.000 0.515 112 T N -1.341 113.256 114.554 0.071 0.000 2.754 112 T HA 0.524 4.875 4.350 0.001 0.000 0.286 112 T C 1.334 176.101 174.700 0.111 0.000 0.997 112 T CA 0.785 62.931 62.100 0.077 0.000 0.982 112 T CB 1.150 70.057 68.868 0.064 0.000 1.027 112 T HN 0.586 nan 8.240 nan 0.000 0.529 113 E N 0.903 121.163 120.200 0.101 0.000 2.085 113 E HA -0.204 4.146 4.350 0.001 0.000 0.194 113 E C 2.204 178.919 176.600 0.191 0.000 0.994 113 E CA 1.985 58.459 56.400 0.123 0.000 0.801 113 E CB -0.352 29.386 29.700 0.063 0.000 0.743 113 E HN 0.971 nan 8.360 nan 0.000 0.453 114 E N 0.910 121.209 120.200 0.166 0.000 2.077 114 E HA -0.190 4.161 4.350 0.001 0.000 0.193 114 E C 1.842 178.582 176.600 0.233 0.000 0.989 114 E CA 1.080 57.609 56.400 0.215 0.000 0.800 114 E CB -0.334 29.453 29.700 0.145 0.000 0.746 114 E HN 0.312 nan 8.360 nan 0.000 0.452 115 E N 1.231 121.536 120.200 0.175 0.000 2.106 115 E HA -0.116 4.234 4.350 0.001 0.000 0.192 115 E C 2.091 178.827 176.600 0.227 0.000 0.984 115 E CA 1.000 57.491 56.400 0.151 0.000 0.806 115 E CB 0.031 29.786 29.700 0.091 0.000 0.750 115 E HN 0.256 nan 8.360 nan 0.000 0.458 116 K N 0.406 120.978 120.400 0.286 0.000 2.025 116 K HA -0.144 4.176 4.320 0.001 0.000 0.207 116 K C 1.965 178.901 176.600 0.560 0.000 1.049 116 K CA 1.134 57.670 56.287 0.414 0.000 0.933 116 K CB -0.264 32.465 32.500 0.383 0.000 0.714 116 K HN 0.335 nan 8.250 nan 0.000 0.438 117 W N 1.506 122.968 121.300 0.270 0.000 2.358 117 W HA -0.213 4.448 4.660 0.001 0.000 0.303 117 W C 1.891 178.558 176.519 0.247 0.000 1.208 117 W CA 1.342 58.828 57.345 0.235 0.000 1.274 117 W CB -0.035 29.489 29.460 0.107 0.000 1.138 117 W HN 0.102 nan 8.180 nan 0.000 0.515 118 A N 0.261 123.143 122.820 0.103 0.000 1.972 118 A HA -0.248 4.073 4.320 0.001 0.000 0.219 118 A C 1.743 179.351 177.584 0.040 0.000 1.169 118 A CA 1.499 53.508 52.037 -0.046 0.000 0.635 118 A CB -1.395 17.637 19.000 0.053 0.000 0.810 118 A HN 0.446 nan 8.150 nan 0.000 0.446 119 F N -0.370 119.562 119.950 -0.031 0.000 2.146 119 F HA -0.052 4.475 4.527 0.001 0.000 0.298 119 F C 1.789 177.512 175.800 -0.128 0.000 1.096 119 F CA 0.716 58.675 58.000 -0.068 0.000 1.275 119 F CB -0.863 38.106 39.000 -0.051 0.000 1.008 119 F HN 0.236 nan 8.300 nan 0.000 0.480 120 F N 1.038 120.868 119.950 -0.200 0.000 2.134 120 F HA -0.228 4.299 4.527 0.001 0.000 0.299 120 F C 2.607 178.180 175.800 -0.379 0.000 1.097 120 F CA 1.961 59.756 58.000 -0.341 0.000 1.264 120 F CB -0.718 38.161 39.000 -0.201 0.000 1.001 120 F HN 0.052 nan 8.300 nan 0.000 0.479 121 Q N -0.771 118.832 119.800 -0.329 0.000 2.079 121 Q HA -0.210 4.131 4.340 0.001 0.000 0.200 121 Q C 2.243 178.160 176.000 -0.137 0.000 0.974 121 Q CA 1.268 56.875 55.803 -0.326 0.000 0.840 121 Q CB -0.220 28.237 28.738 -0.468 0.000 0.898 121 Q HN 0.152 nan 8.270 nan 0.000 0.430 122 R N 0.426 120.879 120.500 -0.079 0.000 2.073 122 R HA -0.120 4.220 4.340 0.001 0.000 0.234 122 R C 2.017 178.310 176.300 -0.010 0.000 1.134 122 R CA 1.311 57.409 56.100 -0.003 0.000 0.952 122 R CB -0.556 29.801 30.300 0.095 0.000 0.850 122 R HN 0.091 nan 8.270 nan 0.000 0.433 123 V N 1.023 120.897 119.914 -0.066 0.000 2.427 123 V HA -0.189 3.931 4.120 0.001 0.000 0.248 123 V C 2.517 178.527 176.094 -0.139 0.000 1.051 123 V CA 2.064 64.297 62.300 -0.112 0.000 1.048 123 V CB -0.681 30.964 31.823 -0.297 0.000 0.666 123 V HN 0.393 nan 8.190 nan 0.000 0.456 124 R N 0.439 120.892 120.500 -0.078 0.000 2.083 124 R HA -0.219 4.121 4.340 0.001 0.000 0.237 124 R C 1.960 178.320 176.300 0.101 0.000 1.137 124 R CA 2.307 58.448 56.100 0.069 0.000 0.951 124 R CB -0.435 29.922 30.300 0.094 0.000 0.851 124 R HN 0.500 nan 8.270 nan 0.000 0.434 125 D N 0.306 120.713 120.400 0.012 0.000 2.178 125 D HA -0.125 4.515 4.640 0.001 0.000 0.202 125 D C 1.762 177.947 176.300 -0.192 0.000 0.974 125 D CA 1.172 55.133 54.000 -0.066 0.000 0.841 125 D CB -0.120 40.657 40.800 -0.037 0.000 0.953 125 D HN 0.482 nan 8.370 nan 0.000 0.478 126 E N 0.359 120.484 120.200 -0.125 0.000 2.072 126 E HA -0.073 4.277 4.350 0.001 0.000 0.191 126 E C 2.334 178.819 176.600 -0.191 0.000 0.985 126 E CA 0.430 56.793 56.400 -0.060 0.000 0.801 126 E CB 0.032 29.825 29.700 0.156 0.000 0.750 126 E HN 0.285 nan 8.360 nan 0.000 0.452 127 I N 0.927 121.202 120.570 -0.493 0.000 2.226 127 I HA -0.171 3.999 4.170 0.001 0.000 0.245 127 I C 2.536 178.205 176.117 -0.746 0.000 1.100 127 I CA 1.123 61.971 61.300 -0.753 0.000 1.374 127 I CB -0.500 37.073 38.000 -0.711 0.000 1.057 127 I HN 0.164 nan 8.210 nan 0.000 0.413 128 G N 0.693 108.816 108.800 -1.129 0.000 2.418 128 G HA2 -0.328 3.632 3.960 0.001 0.000 0.217 128 G HA3 -0.328 3.632 3.960 0.001 0.000 0.217 128 G C 1.368 175.618 174.900 -1.084 0.000 1.158 128 G CA 1.220 45.112 45.100 -2.013 0.000 0.771 128 G HN 0.396 nan 8.290 nan 0.000 0.545 129 N N 0.008 118.298 118.700 -0.684 0.000 2.084 129 N HA -0.138 4.602 4.740 0.001 0.000 0.190 129 N C 2.218 177.476 175.510 -0.421 0.000 1.030 129 N CA 1.389 54.164 53.050 -0.459 0.000 0.849 129 N CB -0.144 38.165 38.487 -0.296 0.000 1.012 129 N HN 0.171 nan 8.380 nan 0.000 0.423 130 R N 0.528 120.780 120.500 -0.413 0.000 2.075 130 R HA 0.041 4.382 4.340 0.001 0.000 0.232 130 R C 2.034 177.996 176.300 -0.564 0.000 1.126 130 R CA 0.843 56.632 56.100 -0.518 0.000 0.963 130 R CB -0.912 29.061 30.300 -0.545 0.000 0.858 130 R HN 0.355 nan 8.270 nan 0.000 0.435 131 L N 0.705 121.674 121.223 -0.424 0.000 2.093 131 L HA -0.124 4.217 4.340 0.001 0.000 0.208 131 L C 1.366 178.154 176.870 -0.135 0.000 1.085 131 L CA 1.946 56.706 54.840 -0.134 0.000 0.755 131 L CB -0.530 41.487 42.059 -0.069 0.000 0.904 131 L HN 0.243 nan 8.230 nan 0.000 0.435 132 K N -0.170 120.002 120.400 -0.379 0.000 2.097 132 K HA -0.226 4.094 4.320 0.001 0.000 0.206 132 K C 1.928 178.404 176.600 -0.208 0.000 1.049 132 K CA 1.534 57.580 56.287 -0.401 0.000 0.933 132 K CB -0.072 32.098 32.500 -0.550 0.000 0.717 132 K HN 0.411 nan 8.250 nan 0.000 0.442 133 E N 0.460 120.538 120.200 -0.203 0.000 2.051 133 E HA -0.222 4.128 4.350 0.001 0.000 0.192 133 E C 1.862 178.435 176.600 -0.046 0.000 0.991 133 E CA 1.048 57.365 56.400 -0.138 0.000 0.799 133 E CB -0.105 29.485 29.700 -0.183 0.000 0.748 133 E HN 0.249 nan 8.360 nan 0.000 0.449 134 F N 1.244 121.114 119.950 -0.133 0.000 2.134 134 F HA -0.128 4.399 4.527 0.001 0.000 0.299 134 F C 2.102 177.917 175.800 0.024 0.000 1.097 134 F CA 1.689 59.693 58.000 0.007 0.000 1.264 134 F CB -0.517 38.579 39.000 0.161 0.000 1.001 134 F HN 0.089 nan 8.300 nan 0.000 0.479 135 A N -0.204 122.626 122.820 0.018 0.000 1.972 135 A HA -0.173 4.148 4.320 0.001 0.000 0.219 135 A C 2.099 179.643 177.584 -0.067 0.000 1.169 135 A CA 1.871 53.893 52.037 -0.025 0.000 0.635 135 A CB -0.726 18.350 19.000 0.126 0.000 0.810 135 A HN 0.585 nan 8.150 nan 0.000 0.446 136 E N -1.173 118.985 120.200 -0.070 0.000 2.122 136 E HA -0.078 4.273 4.350 0.001 0.000 0.190 136 E C 2.067 178.623 176.600 -0.073 0.000 0.977 136 E CA 1.445 57.813 56.400 -0.053 0.000 0.820 136 E CB -0.037 29.632 29.700 -0.051 0.000 0.770 136 E HN 0.801 nan 8.360 nan 0.000 0.462 137 T N -3.986 110.504 114.554 -0.105 0.000 2.990 137 T HA 0.277 4.628 4.350 0.001 0.000 0.249 137 T C 1.559 176.177 174.700 -0.136 0.000 1.039 137 T CA 0.453 62.499 62.100 -0.089 0.000 1.036 137 T CB 0.897 69.733 68.868 -0.053 0.000 0.994 137 T HN 0.237 nan 8.240 nan 0.000 0.489 138 G N 0.745 109.355 108.800 -0.316 0.000 2.143 138 G HA2 0.131 4.092 3.960 0.001 0.000 0.249 138 G HA3 0.131 4.092 3.960 0.001 0.000 0.249 138 G C 0.135 174.904 174.900 -0.218 0.000 0.981 138 G CA 0.659 45.483 45.100 -0.459 0.000 0.665 138 G HN 1.080 nan 8.290 nan 0.000 0.528 139 K N 0.000 120.390 120.400 -0.017 0.000 2.780 139 K HA 0.000 4.320 4.320 0.001 0.000 0.191 139 K CA 0.000 56.436 56.287 0.248 0.000 0.838 139 K CB 0.000 32.576 32.500 0.126 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543