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 3ecv_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH EKADXXXXXX XXXXXXXXXX GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.039 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 T N -1.522 113.063 114.554 0.052 0.000 3.037 2 T HA 0.318 4.668 4.350 0.000 0.000 0.252 2 T C 0.506 175.270 174.700 0.105 0.000 1.073 2 T CA 0.691 62.835 62.100 0.073 0.000 1.091 2 T CB -0.102 68.808 68.868 0.069 0.000 0.935 2 T HN 0.539 nan 8.240 nan 0.000 0.488 3 K N 1.080 121.538 120.400 0.097 0.000 2.397 3 K HA 0.789 5.109 4.320 0.000 0.000 0.253 3 K C -1.153 175.502 176.600 0.092 0.000 0.932 3 K CA -0.711 55.649 56.287 0.122 0.000 0.795 3 K CB 2.504 35.074 32.500 0.115 0.000 1.159 3 K HN 0.283 nan 8.250 nan 0.000 0.424 4 A N 1.691 124.588 122.820 0.128 0.000 2.435 4 A HA 0.869 5.189 4.320 0.000 0.000 0.296 4 A C -1.423 176.272 177.584 0.185 0.000 1.147 4 A CA -0.758 51.338 52.037 0.098 0.000 0.775 4 A CB 2.042 21.026 19.000 -0.027 0.000 1.340 4 A HN 0.426 nan 8.150 nan 0.000 0.427 5 V N -1.135 118.868 119.914 0.148 0.000 3.147 5 V HA 0.649 4.769 4.120 0.000 0.000 0.299 5 V C -1.677 174.490 176.094 0.121 0.000 1.302 5 V CA -0.215 62.154 62.300 0.114 0.000 1.015 5 V CB 1.811 33.642 31.823 0.012 0.000 1.086 5 V HN 1.728 nan 8.190 nan 0.000 0.437 6 C N 4.848 124.215 119.300 0.111 0.000 2.752 6 C HA 0.740 5.200 4.460 0.000 0.000 0.360 6 C C -1.120 173.902 174.990 0.054 0.000 1.081 6 C CA -0.300 58.782 59.018 0.107 0.000 1.272 6 C CB 0.896 28.763 27.740 0.212 0.000 1.754 6 C HN 0.837 nan 8.230 nan 0.000 0.483 7 V N 7.427 127.361 119.914 0.033 0.000 2.328 7 V HA 0.374 4.494 4.120 0.000 0.000 0.278 7 V C 0.074 176.183 176.094 0.024 0.000 1.021 7 V CA -0.228 62.083 62.300 0.018 0.000 0.838 7 V CB 1.236 33.063 31.823 0.007 0.000 0.999 7 V HN 0.745 nan 8.190 nan 0.000 0.447 8 L N 6.156 127.398 121.223 0.032 0.000 2.319 8 L HA 0.515 4.855 4.340 0.000 0.000 0.280 8 L C 0.218 177.094 176.870 0.010 0.000 1.099 8 L CA 0.204 55.063 54.840 0.032 0.000 0.828 8 L CB 0.398 42.492 42.059 0.058 0.000 1.150 8 L HN 0.570 nan 8.230 nan 0.000 0.442 9 K N 1.524 121.924 120.400 0.000 0.000 2.533 9 K HA 0.833 5.153 4.320 0.000 0.000 0.272 9 K C -0.534 176.055 176.600 -0.018 0.000 0.985 9 K CA -0.812 55.469 56.287 -0.010 0.000 0.876 9 K CB 2.581 35.075 32.500 -0.009 0.000 1.452 9 K HN 0.691 nan 8.250 nan 0.000 0.439 10 G N -0.277 108.509 108.800 -0.023 0.000 2.619 10 G HA2 0.151 4.111 3.960 0.000 0.000 0.305 10 G HA3 0.151 4.111 3.960 0.000 0.000 0.305 10 G C -0.729 174.155 174.900 -0.027 0.000 1.330 10 G CA -0.496 44.585 45.100 -0.031 0.000 0.789 10 G HN 0.506 nan 8.290 nan 0.000 0.487 11 D N -0.315 120.068 120.400 -0.028 0.000 2.312 11 D HA 0.086 4.726 4.640 0.000 0.000 0.211 11 D C 1.574 177.862 176.300 -0.020 0.000 0.964 11 D CA 1.257 55.243 54.000 -0.023 0.000 0.877 11 D CB 0.263 41.050 40.800 -0.023 0.000 0.924 11 D HN 0.449 nan 8.370 nan 0.000 0.515 12 G N 0.812 109.598 108.800 -0.024 0.000 2.736 12 G HA2 0.301 4.261 3.960 0.000 0.000 0.229 12 G HA3 0.301 4.261 3.960 0.000 0.000 0.229 12 G C -1.676 173.210 174.900 -0.023 0.000 1.380 12 G CA -0.527 44.559 45.100 -0.023 0.000 1.040 12 G HN -0.077 nan 8.290 nan 0.000 0.568 13 P HA 0.120 nan 4.420 nan 0.000 0.255 13 P C 0.183 177.465 177.300 -0.029 0.000 1.248 13 P CA -0.086 63.001 63.100 -0.022 0.000 0.807 13 P CB 0.262 31.951 31.700 -0.019 0.000 1.150 14 V N 3.169 123.060 119.914 -0.039 0.000 2.434 14 V HA -0.017 4.103 4.120 0.000 0.000 0.281 14 V C 0.772 176.847 176.094 -0.031 0.000 1.005 14 V CA 0.610 62.881 62.300 -0.047 0.000 1.089 14 V CB -0.934 30.849 31.823 -0.068 0.000 0.978 14 V HN 0.340 nan 8.190 nan 0.000 0.474 15 Q N 4.148 123.932 119.800 -0.025 0.000 2.451 15 Q HA 0.915 5.255 4.340 0.000 0.000 0.281 15 Q C -0.328 175.664 176.000 -0.014 0.000 1.099 15 Q CA -0.894 54.900 55.803 -0.015 0.000 0.806 15 Q CB 2.975 31.705 28.738 -0.013 0.000 1.419 15 Q HN 0.672 nan 8.270 nan 0.000 0.427 16 G N 0.599 109.395 108.800 -0.006 0.000 2.523 16 G HA2 0.531 4.492 3.960 0.000 0.000 0.291 16 G HA3 0.531 4.492 3.960 0.000 0.000 0.291 16 G C -1.744 173.151 174.900 -0.009 0.000 1.450 16 G CA -0.859 44.236 45.100 -0.009 0.000 0.790 16 G HN 0.559 nan 8.290 nan 0.000 0.496 17 I N 1.174 121.726 120.570 -0.031 0.000 2.468 17 I HA 0.381 4.551 4.170 0.000 0.000 0.285 17 I C -0.888 175.160 176.117 -0.115 0.000 1.039 17 I CA -0.778 60.489 61.300 -0.055 0.000 1.074 17 I CB 1.891 39.855 38.000 -0.061 0.000 1.228 17 I HN 0.151 nan 8.210 nan 0.000 0.436 18 I N 5.453 125.946 120.570 -0.130 0.000 2.406 18 I HA 0.343 4.513 4.170 0.000 0.000 0.290 18 I C -0.392 175.416 176.117 -0.516 0.000 0.999 18 I CA -0.641 60.489 61.300 -0.282 0.000 1.124 18 I CB 1.491 39.435 38.000 -0.093 0.000 1.289 18 I HN 0.547 nan 8.210 nan 0.000 0.441 19 N N 5.922 124.076 118.700 -0.911 0.000 2.456 19 N HA 0.659 5.399 4.740 0.000 0.000 0.296 19 N C -1.214 173.573 175.510 -1.205 0.000 1.102 19 N CA -0.305 52.100 53.050 -1.074 0.000 0.924 19 N CB 1.376 38.847 38.487 -1.693 0.000 1.186 19 N HN 0.214 nan 8.380 nan 0.000 0.492 20 F N -0.062 119.655 119.950 -0.388 0.000 2.520 20 F HA 0.460 4.988 4.527 0.001 0.000 0.322 20 F C 0.172 176.037 175.800 0.107 0.000 1.103 20 F CA -0.811 57.148 58.000 -0.069 0.000 0.926 20 F CB 1.895 40.882 39.000 -0.022 0.000 1.154 20 F HN 0.382 nan 8.300 nan 0.000 0.453 21 E N 2.220 122.700 120.200 0.466 0.000 2.290 21 E HA 0.350 4.700 4.350 0.000 0.000 0.274 21 E C -1.743 175.012 176.600 0.259 0.000 0.889 21 E CA -0.694 55.936 56.400 0.383 0.000 0.760 21 E CB 1.875 31.873 29.700 0.496 0.000 1.206 21 E HN 0.713 nan 8.360 nan 0.000 0.419 22 Q N 4.496 124.403 119.800 0.179 0.000 2.397 22 Q HA 0.266 4.606 4.340 0.000 0.000 0.260 22 Q C -0.169 175.886 176.000 0.092 0.000 1.002 22 Q CA -0.417 55.462 55.803 0.127 0.000 0.716 22 Q CB 1.043 29.847 28.738 0.110 0.000 1.258 22 Q HN 0.568 nan 8.270 nan 0.000 0.477 23 K N 1.742 122.187 120.400 0.074 0.000 2.296 23 K HA 0.011 4.331 4.320 0.000 0.000 0.200 23 K C -0.370 176.254 176.600 0.041 0.000 1.048 23 K CA 0.878 57.197 56.287 0.053 0.000 0.966 23 K CB 0.444 32.968 32.500 0.039 0.000 0.754 23 K HN 0.507 nan 8.250 nan 0.000 0.466 24 E N 0.010 120.234 120.200 0.040 0.000 2.224 24 E HA 0.058 4.408 4.350 0.000 0.000 0.265 24 E C 0.288 176.907 176.600 0.032 0.000 0.878 24 E CA -0.307 56.111 56.400 0.030 0.000 0.759 24 E CB 1.867 31.581 29.700 0.023 0.000 1.164 24 E HN 0.008 nan 8.360 nan 0.000 0.414 25 S N 2.579 118.294 115.700 0.025 0.000 2.440 25 S HA -0.205 4.265 4.470 0.000 0.000 0.238 25 S C 1.153 175.762 174.600 0.015 0.000 1.010 25 S CA 1.444 59.657 58.200 0.022 0.000 0.972 25 S CB -0.209 63.000 63.200 0.015 0.000 0.774 25 S HN 0.634 nan 8.310 nan 0.000 0.501 26 N N 1.310 120.017 118.700 0.012 0.000 2.204 26 N HA 0.275 5.016 4.740 0.000 0.000 0.219 26 N C 0.378 175.896 175.510 0.013 0.000 1.151 26 N CA 0.191 53.243 53.050 0.004 0.000 0.867 26 N CB -0.064 38.420 38.487 -0.005 0.000 1.043 26 N HN 0.412 nan 8.380 nan 0.000 0.516 27 G N 0.773 109.588 108.800 0.024 0.000 2.613 27 G HA2 0.564 4.524 3.960 0.000 0.000 0.303 27 G HA3 0.564 4.524 3.960 0.000 0.000 0.303 27 G C -2.767 172.161 174.900 0.047 0.000 1.312 27 G CA -1.386 43.733 45.100 0.031 0.000 1.036 27 G HN 0.085 nan 8.290 nan 0.000 0.513 28 P HA 0.336 nan 4.420 nan 0.000 0.276 28 P C -0.776 176.582 177.300 0.098 0.000 1.261 28 P CA -0.348 62.794 63.100 0.071 0.000 0.800 28 P CB 1.677 33.414 31.700 0.061 0.000 1.066 29 V N 1.854 121.846 119.914 0.129 0.000 2.347 29 V HA 0.229 4.349 4.120 0.000 0.000 0.280 29 V C 0.658 176.874 176.094 0.203 0.000 1.021 29 V CA -0.643 61.767 62.300 0.184 0.000 0.847 29 V CB 0.672 32.626 31.823 0.218 0.000 0.990 29 V HN 0.430 nan 8.190 nan 0.000 0.444 30 K N 3.605 124.139 120.400 0.222 0.000 2.339 30 K HA 0.467 4.787 4.320 0.000 0.000 0.286 30 K C -0.725 176.107 176.600 0.387 0.000 1.050 30 K CA -0.275 56.168 56.287 0.260 0.000 0.956 30 K CB 1.259 33.880 32.500 0.201 0.000 0.990 30 K HN 0.485 nan 8.250 nan 0.000 0.475 31 V N 4.318 124.402 119.914 0.282 0.000 2.357 31 V HA 0.427 4.547 4.120 0.000 0.000 0.284 31 V C -0.740 175.487 176.094 0.222 0.000 1.018 31 V CA -0.865 61.469 62.300 0.057 0.000 0.841 31 V CB -0.193 31.640 31.823 0.017 0.000 0.991 31 V HN 0.863 nan 8.190 nan 0.000 0.437 32 W N 3.514 124.706 121.300 -0.179 0.000 2.962 32 W HA 0.984 5.644 4.660 0.000 0.000 0.341 32 W C 0.089 176.539 176.519 -0.114 0.000 1.155 32 W CA -0.129 57.150 57.345 -0.110 0.000 1.165 32 W CB 1.774 31.194 29.460 -0.067 0.000 1.435 32 W HN 0.910 nan 8.180 nan 0.000 0.546 33 G N 0.305 109.098 108.800 -0.013 0.000 2.455 33 G HA2 0.402 4.363 3.960 0.000 0.000 0.223 33 G HA3 0.402 4.363 3.960 0.000 0.000 0.223 33 G C -1.608 173.274 174.900 -0.029 0.000 1.226 33 G CA -0.280 44.771 45.100 -0.082 0.000 0.948 33 G HN 0.889 nan 8.290 nan 0.000 0.478 34 S N -0.935 114.735 115.700 -0.049 0.000 2.546 34 S HA 0.786 5.256 4.470 0.000 0.000 0.274 34 S C -1.281 173.291 174.600 -0.047 0.000 1.121 34 S CA -0.660 57.515 58.200 -0.041 0.000 0.887 34 S CB 1.101 64.291 63.200 -0.017 0.000 1.094 34 S HN 0.741 nan 8.310 nan 0.000 0.474 35 I N 3.797 124.334 120.570 -0.054 0.000 2.512 35 I HA 0.440 4.610 4.170 0.000 0.000 0.287 35 I C -0.553 175.539 176.117 -0.042 0.000 1.069 35 I CA -0.870 60.401 61.300 -0.050 0.000 1.056 35 I CB 2.105 40.061 38.000 -0.072 0.000 1.229 35 I HN 0.584 nan 8.210 nan 0.000 0.429 36 K N 3.015 123.396 120.400 -0.033 0.000 2.258 36 K HA 0.895 5.215 4.320 0.000 0.000 0.236 36 K C 0.626 177.206 176.600 -0.034 0.000 1.008 36 K CA -0.510 55.761 56.287 -0.027 0.000 0.869 36 K CB 1.799 34.289 32.500 -0.018 0.000 1.171 36 K HN 0.745 nan 8.250 nan 0.000 0.447 37 G N -0.083 108.700 108.800 -0.028 0.000 2.141 37 G HA2 -0.139 3.821 3.960 0.000 0.000 0.231 37 G HA3 -0.139 3.821 3.960 0.000 0.000 0.231 37 G C -0.478 174.393 174.900 -0.048 0.000 0.984 37 G CA -0.172 44.909 45.100 -0.032 0.000 0.660 37 G HN 0.253 nan 8.290 nan 0.000 0.525 38 L N 1.871 123.063 121.223 -0.051 0.000 2.322 38 L HA 0.592 4.932 4.340 0.000 0.000 0.279 38 L C 1.381 178.273 176.870 0.036 0.000 1.036 38 L CA 0.082 54.876 54.840 -0.078 0.000 0.807 38 L CB 0.750 42.729 42.059 -0.133 0.000 1.226 38 L HN 0.430 nan 8.230 nan 0.000 0.433 39 T N -0.979 113.629 114.554 0.089 0.000 2.916 39 T HA 0.121 4.471 4.350 0.000 0.000 0.303 39 T C 0.349 175.178 174.700 0.215 0.000 1.025 39 T CA -0.656 61.528 62.100 0.140 0.000 1.142 39 T CB 0.468 69.424 68.868 0.147 0.000 0.947 39 T HN 0.587 nan 8.240 nan 0.000 0.544 40 E N 1.910 122.169 120.200 0.100 0.000 2.975 40 E HA 0.243 4.593 4.350 0.000 0.000 0.269 40 E C 1.060 177.660 176.600 0.001 0.000 0.905 40 E CA 1.500 57.930 56.400 0.051 0.000 0.967 40 E CB -0.795 28.918 29.700 0.022 0.000 0.925 40 E HN 1.228 nan 8.360 nan 0.000 0.507 41 G N 2.392 111.171 108.800 -0.035 0.000 2.445 41 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 41 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 41 G C -1.381 173.354 174.900 -0.275 0.000 1.217 41 G CA -0.371 44.649 45.100 -0.134 0.000 1.002 41 G HN 0.690 nan 8.290 nan 0.000 0.574 42 L N 1.755 122.744 121.223 -0.390 0.000 2.313 42 L HA 0.775 5.115 4.340 0.000 0.000 0.283 42 L C -0.565 176.046 176.870 -0.431 0.000 1.013 42 L CA -0.822 53.842 54.840 -0.293 0.000 0.816 42 L CB 1.332 43.302 42.059 -0.148 0.000 1.236 42 L HN 0.677 nan 8.230 nan 0.000 0.419 43 H N 3.479 122.559 119.070 0.017 0.000 2.744 43 H HA 0.378 4.934 4.556 0.000 0.000 0.339 43 H C 0.175 175.566 175.328 0.105 0.000 1.004 43 H CA -0.615 55.473 56.048 0.067 0.000 1.257 43 H CB 1.722 31.518 29.762 0.057 0.000 1.552 43 H HN 0.785 nan 8.280 nan 0.000 0.522 44 G N 2.211 111.162 108.800 0.251 0.000 2.163 44 G HA2 -0.034 3.926 3.960 0.000 0.000 0.239 44 G HA3 -0.034 3.926 3.960 0.000 0.000 0.239 44 G C -0.711 174.422 174.900 0.388 0.000 1.148 44 G CA 0.282 45.520 45.100 0.230 0.000 0.880 44 G HN 0.387 nan 8.290 nan 0.000 0.466 45 F N 3.187 123.117 119.950 -0.032 0.000 2.610 45 F HA 0.471 4.998 4.527 0.001 0.000 0.355 45 F C -0.328 175.342 175.800 -0.217 0.000 1.140 45 F CA -1.240 56.765 58.000 0.008 0.000 1.037 45 F CB 1.180 40.170 39.000 -0.017 0.000 1.287 45 F HN 0.555 nan 8.300 nan 0.000 0.457 46 H N 2.254 121.380 119.070 0.093 0.000 2.768 46 H HA 0.635 5.191 4.556 -0.000 0.000 0.371 46 H C -0.970 174.388 175.328 0.049 0.000 1.151 46 H CA -0.888 55.147 56.048 -0.022 0.000 1.165 46 H CB 2.274 32.029 29.762 -0.012 0.000 1.722 46 H HN 0.213 nan 8.280 nan 0.000 0.543 47 V N 3.641 123.607 119.914 0.086 0.000 2.498 47 V HA 0.117 4.237 4.120 0.000 0.000 0.279 47 V C 0.235 176.409 176.094 0.134 0.000 1.048 47 V CA -0.219 62.144 62.300 0.104 0.000 0.967 47 V CB 0.364 32.208 31.823 0.035 0.000 0.988 47 V HN 0.737 nan 8.190 nan 0.000 0.473 48 H N 2.455 121.571 119.070 0.077 0.000 2.651 48 H HA 0.283 4.839 4.556 -0.000 0.000 0.353 48 H C 0.731 175.996 175.328 -0.106 0.000 1.178 48 H CA -0.549 55.537 56.048 0.063 0.000 1.224 48 H CB 2.364 32.165 29.762 0.065 0.000 1.702 48 H HN 0.742 nan 8.280 nan 0.000 0.550 49 E N 1.561 121.664 120.200 -0.162 0.000 2.077 49 E HA -0.099 4.252 4.350 0.000 0.000 0.193 49 E C -0.422 175.787 176.600 -0.652 0.000 0.989 49 E CA 1.082 57.170 56.400 -0.521 0.000 0.800 49 E CB 0.256 29.415 29.700 -0.902 0.000 0.746 49 E HN 0.217 nan 8.360 nan 0.000 0.452 50 F N -0.499 119.460 119.950 0.015 0.000 2.420 50 F HA 0.392 4.919 4.527 -0.000 0.000 0.342 50 F C 0.986 176.764 175.800 -0.035 0.000 1.113 50 F CA -0.884 57.104 58.000 -0.020 0.000 1.059 50 F CB 1.608 40.609 39.000 0.002 0.000 1.128 50 F HN -0.153 nan 8.300 nan 0.000 0.475 51 G N 1.472 110.351 108.800 0.132 0.000 3.455 51 G HA2 0.072 4.032 3.960 0.000 0.000 0.250 51 G HA3 0.072 4.032 3.960 0.000 0.000 0.250 51 G C -0.671 174.266 174.900 0.062 0.000 1.071 51 G CA -0.099 45.033 45.100 0.053 0.000 1.812 51 G HN 0.511 nan 8.290 nan 0.000 0.643 52 D N 0.564 121.020 120.400 0.094 0.000 2.453 52 D HA 0.084 4.724 4.640 0.000 0.000 0.238 52 D C 0.191 176.510 176.300 0.031 0.000 1.088 52 D CA -0.657 53.374 54.000 0.052 0.000 0.854 52 D CB 0.727 41.554 40.800 0.046 0.000 1.076 52 D HN 0.249 nan 8.370 nan 0.000 0.533 53 N N 2.960 121.665 118.700 0.008 0.000 2.328 53 N HA -0.057 4.683 4.740 0.000 0.000 0.247 53 N C 0.712 176.216 175.510 -0.010 0.000 1.165 53 N CA -0.105 52.943 53.050 -0.003 0.000 0.873 53 N CB 0.392 38.875 38.487 -0.008 0.000 1.125 53 N HN 0.329 nan 8.380 nan 0.000 0.513 54 T N -2.591 111.956 114.554 -0.012 0.000 2.788 54 T HA 0.030 4.381 4.350 0.000 0.000 0.268 54 T C 1.378 176.068 174.700 -0.017 0.000 1.044 54 T CA 1.146 63.236 62.100 -0.017 0.000 1.139 54 T CB -0.130 68.724 68.868 -0.023 0.000 0.867 54 T HN 0.240 nan 8.240 nan 0.000 0.454 55 A N 0.723 123.533 122.820 -0.016 0.000 2.713 55 A HA 0.732 5.052 4.320 0.000 0.000 0.296 55 A C 1.200 178.773 177.584 -0.019 0.000 1.255 55 A CA 0.072 52.099 52.037 -0.016 0.000 0.955 55 A CB -0.840 18.150 19.000 -0.015 0.000 1.149 55 A HN 1.201 nan 8.150 nan 0.000 0.538 56 G N -1.158 107.629 108.800 -0.021 0.000 2.593 56 G HA2 -0.272 3.688 3.960 0.000 0.000 0.237 56 G HA3 -0.272 3.688 3.960 0.000 0.000 0.237 56 G C 0.845 175.723 174.900 -0.038 0.000 1.312 56 G CA -0.220 44.862 45.100 -0.029 0.000 0.896 56 G HN 0.739 nan 8.290 nan 0.000 0.574 57 c N 0.237 118.801 118.600 -0.061 0.000 2.449 57 c HA 0.163 4.733 4.570 0.000 0.000 0.283 57 c C 3.026 177.055 174.090 -0.102 0.000 1.453 57 c CA 1.624 57.894 56.329 -0.098 0.000 1.779 57 c CB -1.620 40.802 42.510 -0.147 0.000 1.779 57 c HN 0.828 nan 8.230 nan 0.000 0.546 58 T N 1.576 116.094 114.554 -0.061 0.000 2.821 58 T HA -0.124 4.226 4.350 0.000 0.000 0.267 58 T C 1.959 176.664 174.700 0.008 0.000 1.046 58 T CA 1.987 64.067 62.100 -0.035 0.000 1.139 58 T CB -0.263 68.592 68.868 -0.022 0.000 0.871 58 T HN 0.770 nan 8.240 nan 0.000 0.454 59 S N 1.603 117.312 115.700 0.015 0.000 2.555 59 S HA 0.182 4.652 4.470 0.000 0.000 0.230 59 S C 2.203 176.887 174.600 0.140 0.000 0.978 59 S CA 0.542 58.772 58.200 0.051 0.000 0.934 59 S CB -0.403 62.806 63.200 0.014 0.000 0.766 59 S HN 0.476 nan 8.310 nan 0.000 0.533 60 A N 1.695 124.578 122.820 0.105 0.000 2.186 60 A HA 0.399 4.719 4.320 0.000 0.000 0.219 60 A C 1.688 179.434 177.584 0.270 0.000 1.159 60 A CA 0.902 53.029 52.037 0.151 0.000 0.680 60 A CB -1.501 17.496 19.000 -0.006 0.000 0.787 60 A HN 1.409 nan 8.150 nan 0.000 0.467 61 G N -0.900 108.091 108.800 0.319 0.000 2.645 61 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 61 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 61 G C -2.248 172.797 174.900 0.242 0.000 1.322 61 G CA -0.068 45.231 45.100 0.331 0.000 0.898 61 G HN 0.586 nan 8.290 nan 0.000 0.573 62 P HA 0.288 nan 4.420 nan 0.000 0.279 62 P C -0.038 177.236 177.300 -0.044 0.000 1.276 62 P CA -0.464 62.663 63.100 0.046 0.000 0.801 62 P CB 0.382 32.087 31.700 0.009 0.000 1.127 63 H N -0.824 118.093 119.070 -0.256 0.000 3.115 63 H HA -0.085 4.471 4.556 -0.000 0.000 0.324 63 H C 0.124 175.406 175.328 -0.076 0.000 1.007 63 H CA -0.368 55.461 56.048 -0.365 0.000 1.385 63 H CB -0.175 29.422 29.762 -0.275 0.000 1.351 63 H HN 0.287 nan 8.280 nan 0.000 0.592 64 F N 3.482 123.372 119.950 -0.099 0.000 2.504 64 F HA 0.101 4.628 4.527 0.000 0.000 0.369 64 F C -0.017 175.731 175.800 -0.087 0.000 1.082 64 F CA -0.684 57.243 58.000 -0.122 0.000 1.216 64 F CB 0.132 39.050 39.000 -0.136 0.000 1.108 64 F HN 0.508 nan 8.300 nan 0.000 0.554 65 N N 7.706 126.094 118.700 -0.520 0.000 2.785 65 N HA 0.274 5.015 4.740 0.000 0.000 0.224 65 N C -2.037 173.164 175.510 -0.515 0.000 1.448 65 N CA -1.120 51.608 53.050 -0.536 0.000 0.748 65 N CB 0.637 38.942 38.487 -0.305 0.000 1.385 65 N HN 0.264 nan 8.380 nan 0.000 0.538 66 P HA -0.078 nan 4.420 nan 0.000 0.216 66 P C 0.392 177.583 177.300 -0.182 0.000 1.153 66 P CA 0.691 63.581 63.100 -0.351 0.000 0.848 66 P CB 0.574 32.086 31.700 -0.313 0.000 0.787 80 H N 0.713 119.725 119.070 -0.097 0.000 2.852 80 H HA 0.061 4.617 4.556 0.000 0.000 0.362 80 H C 0.816 176.029 175.328 -0.192 0.000 1.122 80 H CA -0.004 55.952 56.048 -0.152 0.000 1.419 80 H CB 1.197 30.872 29.762 -0.146 0.000 1.401 80 H HN 0.297 nan 8.280 nan 0.000 0.609 81 V N 2.707 122.492 119.914 -0.216 0.000 2.252 81 V HA -0.256 3.864 4.120 0.000 0.000 0.249 81 V C 2.432 178.450 176.094 -0.127 0.000 1.056 81 V CA 2.380 64.496 62.300 -0.307 0.000 1.022 81 V CB -0.868 30.508 31.823 -0.746 0.000 0.641 81 V HN 1.069 nan 8.190 nan 0.000 0.445 82 G N -0.676 108.090 108.800 -0.057 0.000 2.708 82 G HA2 -0.169 3.791 3.960 0.000 0.000 0.210 82 G HA3 -0.169 3.791 3.960 0.000 0.000 0.210 82 G C 0.597 175.476 174.900 -0.035 0.000 1.141 82 G CA 0.209 45.336 45.100 0.045 0.000 0.788 82 G HN 0.500 nan 8.290 nan 0.000 0.531 83 D N 0.706 121.072 120.400 -0.057 0.000 2.356 83 D HA 0.058 4.698 4.640 0.000 0.000 0.272 83 D C 1.021 177.199 176.300 -0.202 0.000 1.337 83 D CA 0.054 53.947 54.000 -0.178 0.000 0.970 83 D CB 0.320 41.062 40.800 -0.096 0.000 1.092 83 D HN 0.146 nan 8.370 nan 0.000 0.516 84 L N 3.267 124.314 121.223 -0.294 0.000 2.741 84 L HA 0.272 4.612 4.340 0.000 0.000 0.237 84 L C 1.660 178.531 176.870 0.001 0.000 1.178 84 L CA -0.165 54.629 54.840 -0.077 0.000 0.973 84 L CB -0.193 41.843 42.059 -0.038 0.000 1.255 84 L HN 0.621 nan 8.230 nan 0.000 0.498 85 G N 0.962 109.674 108.800 -0.146 0.000 2.523 85 G HA2 -0.256 3.704 3.960 0.000 0.000 0.271 85 G HA3 -0.256 3.704 3.960 0.000 0.000 0.271 85 G C -0.177 174.701 174.900 -0.037 0.000 1.146 85 G CA -0.250 44.806 45.100 -0.074 0.000 0.961 85 G HN 0.321 nan 8.290 nan 0.000 0.549 86 N N -0.214 118.502 118.700 0.027 0.000 2.380 86 N HA 0.651 5.391 4.740 0.000 0.000 0.290 86 N C -0.097 175.394 175.510 -0.031 0.000 1.236 86 N CA 0.223 53.297 53.050 0.039 0.000 0.780 86 N CB 2.362 40.852 38.487 0.005 0.000 1.438 86 N HN 1.300 nan 8.380 nan 0.000 0.491 87 V N -2.023 117.823 119.914 -0.114 0.000 2.994 87 V HA 0.745 4.865 4.120 0.000 0.000 0.318 87 V C -0.117 175.928 176.094 -0.080 0.000 1.085 87 V CA -0.426 61.744 62.300 -0.216 0.000 0.998 87 V CB 1.610 33.129 31.823 -0.506 0.000 1.063 87 V HN 0.597 nan 8.190 nan 0.000 0.447 88 T N 2.809 117.319 114.554 -0.074 0.000 2.842 88 T HA 0.721 5.071 4.350 0.000 0.000 0.308 88 T C 0.043 174.739 174.700 -0.008 0.000 1.041 88 T CA 0.159 62.236 62.100 -0.038 0.000 0.964 88 T CB 0.921 69.762 68.868 -0.045 0.000 0.972 88 T HN 1.306 nan 8.240 nan 0.000 0.460 89 A N 3.809 126.660 122.820 0.052 0.000 2.409 89 A HA 0.511 4.831 4.320 0.000 0.000 0.267 89 A C 0.639 178.239 177.584 0.026 0.000 1.127 89 A CA -0.783 51.291 52.037 0.061 0.000 0.795 89 A CB -0.019 19.072 19.000 0.152 0.000 1.061 89 A HN 0.871 nan 8.150 nan 0.000 0.502 90 D N 2.167 122.574 120.400 0.012 0.000 2.346 90 D HA 0.080 4.720 4.640 0.000 0.000 0.249 90 D C 0.890 177.198 176.300 0.013 0.000 1.308 90 D CA 0.006 54.009 54.000 0.006 0.000 0.987 90 D CB 0.450 41.250 40.800 0.000 0.000 1.114 90 D HN 0.361 nan 8.370 nan 0.000 0.529 91 K N -1.155 119.250 120.400 0.008 0.000 2.365 91 K HA 0.003 4.323 4.320 0.000 0.000 0.199 91 K C 0.583 177.190 176.600 0.011 0.000 1.045 91 K CA 0.926 57.219 56.287 0.011 0.000 0.962 91 K CB -0.305 32.199 32.500 0.006 0.000 0.759 91 K HN 0.250 nan 8.250 nan 0.000 0.469 92 D N 1.100 121.505 120.400 0.008 0.000 2.323 92 D HA 0.101 4.741 4.640 0.000 0.000 0.239 92 D C 0.633 176.938 176.300 0.008 0.000 1.129 92 D CA 0.805 54.809 54.000 0.006 0.000 0.865 92 D CB -0.092 40.709 40.800 0.003 0.000 0.913 92 D HN 0.492 nan 8.370 nan 0.000 0.517 93 G N 0.348 109.157 108.800 0.015 0.000 2.187 93 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 93 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 93 G C 0.405 175.309 174.900 0.007 0.000 1.000 93 G CA 0.437 45.548 45.100 0.018 0.000 0.718 93 G HN 0.310 nan 8.290 nan 0.000 0.519 94 V N 0.113 120.030 119.914 0.005 0.000 2.435 94 V HA 0.803 4.923 4.120 0.000 0.000 0.290 94 V C 0.458 176.547 176.094 -0.009 0.000 1.030 94 V CA -0.219 62.078 62.300 -0.006 0.000 0.881 94 V CB 1.796 33.615 31.823 -0.006 0.000 0.983 94 V HN 1.135 nan 8.190 nan 0.000 0.445 95 A N 3.433 126.236 122.820 -0.027 0.000 2.310 95 A HA 0.706 5.026 4.320 0.000 0.000 0.304 95 A C -0.811 176.737 177.584 -0.059 0.000 1.231 95 A CA -0.624 51.384 52.037 -0.048 0.000 0.799 95 A CB 0.429 19.384 19.000 -0.076 0.000 1.162 95 A HN 0.869 nan 8.150 nan 0.000 0.486 96 D N 1.360 121.733 120.400 -0.044 0.000 2.232 96 D HA 0.460 5.100 4.640 0.000 0.000 0.242 96 D C -0.395 175.878 176.300 -0.044 0.000 1.093 96 D CA -0.020 53.962 54.000 -0.029 0.000 0.845 96 D CB 1.875 42.673 40.800 -0.005 0.000 1.124 96 D HN 0.233 nan 8.370 nan 0.000 0.467 97 V N 1.956 121.844 119.914 -0.043 0.000 2.435 97 V HA 0.640 4.760 4.120 0.000 0.000 0.290 97 V C -0.184 175.936 176.094 0.044 0.000 1.030 97 V CA -0.465 61.799 62.300 -0.059 0.000 0.881 97 V CB 1.633 33.373 31.823 -0.140 0.000 0.983 97 V HN 0.575 nan 8.190 nan 0.000 0.445 98 S N 6.120 121.848 115.700 0.045 0.000 2.680 98 S HA 0.719 5.189 4.470 0.000 0.000 0.262 98 S C -1.258 173.389 174.600 0.079 0.000 1.138 98 S CA -0.439 57.816 58.200 0.093 0.000 1.072 98 S CB 0.373 63.605 63.200 0.054 0.000 1.097 98 S HN 0.551 nan 8.310 nan 0.000 0.468 99 I N 2.891 123.532 120.570 0.118 0.000 2.865 99 I HA 0.542 4.713 4.170 0.000 0.000 0.302 99 I C -0.632 175.558 176.117 0.121 0.000 1.140 99 I CA -0.725 60.644 61.300 0.114 0.000 1.021 99 I CB 2.473 40.569 38.000 0.161 0.000 1.233 99 I HN 0.641 nan 8.210 nan 0.000 0.427 100 E N 3.124 123.382 120.200 0.097 0.000 2.234 100 E HA 0.464 4.815 4.350 0.000 0.000 0.266 100 E C -1.949 174.708 176.600 0.094 0.000 0.877 100 E CA -0.502 55.957 56.400 0.098 0.000 0.758 100 E CB 2.410 32.151 29.700 0.067 0.000 1.170 100 E HN 0.594 nan 8.360 nan 0.000 0.415 101 D N 1.532 121.998 120.400 0.110 0.000 2.738 101 D HA 0.342 4.982 4.640 0.000 0.000 0.237 101 D C -0.634 175.722 176.300 0.093 0.000 1.123 101 D CA -0.447 53.610 54.000 0.096 0.000 0.856 101 D CB 2.086 42.950 40.800 0.108 0.000 1.552 101 D HN 0.228 nan 8.370 nan 0.000 0.480 102 S N 0.935 116.681 115.700 0.076 0.000 2.603 102 S HA 0.117 4.588 4.470 0.000 0.000 0.232 102 S C 1.147 175.797 174.600 0.083 0.000 1.016 102 S CA -0.238 58.004 58.200 0.070 0.000 0.976 102 S CB 0.616 63.845 63.200 0.050 0.000 0.921 102 S HN 0.384 nan 8.310 nan 0.000 0.516 103 V N 2.109 122.083 119.914 0.100 0.000 2.581 103 V HA 0.246 4.366 4.120 0.000 0.000 0.240 103 V C 1.096 177.327 176.094 0.229 0.000 1.054 103 V CA 0.294 62.685 62.300 0.151 0.000 1.076 103 V CB -0.470 31.403 31.823 0.084 0.000 0.748 103 V HN 0.573 nan 8.190 nan 0.000 0.474 104 I N -0.454 120.203 120.570 0.146 0.000 2.813 104 I HA 0.388 4.558 4.170 0.000 0.000 0.287 104 I C 0.097 176.312 176.117 0.162 0.000 1.196 104 I CA 0.727 62.120 61.300 0.155 0.000 1.421 104 I CB 0.626 38.693 38.000 0.113 0.000 1.365 104 I HN 0.148 nan 8.210 nan 0.000 0.591 105 S N 4.039 119.837 115.700 0.164 0.000 2.595 105 S HA 0.564 5.034 4.470 0.000 0.000 0.281 105 S C 0.176 174.810 174.600 0.057 0.000 1.117 105 S CA -0.950 57.316 58.200 0.111 0.000 0.873 105 S CB 1.728 64.993 63.200 0.108 0.000 1.108 105 S HN 0.715 nan 8.310 nan 0.000 0.477 106 L N 2.466 123.712 121.223 0.038 0.000 2.629 106 L HA 0.312 4.652 4.340 0.000 0.000 0.230 106 L C 0.158 177.034 176.870 0.010 0.000 1.151 106 L CA -0.059 54.782 54.840 0.002 0.000 0.924 106 L CB -0.291 41.779 42.059 0.018 0.000 1.137 106 L HN 0.643 nan 8.230 nan 0.000 0.457 107 S N -1.722 113.995 115.700 0.028 0.000 2.550 107 S HA 0.830 5.300 4.470 0.000 0.000 0.270 107 S C -0.145 174.478 174.600 0.039 0.000 1.145 107 S CA -0.224 57.991 58.200 0.025 0.000 0.852 107 S CB 2.440 65.651 63.200 0.019 0.000 1.119 107 S HN 0.314 nan 8.310 nan 0.000 0.465 108 G N 1.743 110.565 108.800 0.037 0.000 2.568 108 G HA2 -0.181 3.779 3.960 0.000 0.000 0.222 108 G HA3 -0.181 3.779 3.960 0.000 0.000 0.222 108 G C 0.060 175.011 174.900 0.086 0.000 1.321 108 G CA 0.564 45.688 45.100 0.040 0.000 0.893 108 G HN 0.911 nan 8.290 nan 0.000 0.569 109 D N -0.684 119.768 120.400 0.086 0.000 2.221 109 D HA -0.047 4.593 4.640 0.000 0.000 0.204 109 D C 1.714 178.241 176.300 0.379 0.000 0.982 109 D CA 1.863 55.971 54.000 0.180 0.000 0.857 109 D CB -0.139 40.736 40.800 0.125 0.000 0.934 109 D HN 0.563 nan 8.370 nan 0.000 0.475 110 H N -1.566 117.573 119.070 0.116 0.000 2.581 110 H HA 0.215 4.771 4.556 -0.000 0.000 0.275 110 H C -0.009 175.451 175.328 0.220 0.000 1.126 110 H CA -0.828 55.333 56.048 0.188 0.000 1.097 110 H CB 0.339 30.146 29.762 0.075 0.000 1.626 110 H HN 0.075 nan 8.280 nan 0.000 0.565 111 C N 2.665 122.106 119.300 0.235 0.000 2.633 111 C HA 0.052 4.512 4.460 0.000 0.000 0.415 111 C C 2.049 177.012 174.990 -0.044 0.000 1.393 111 C CA -0.190 58.872 59.018 0.074 0.000 1.700 111 C CB -1.357 26.401 27.740 0.029 0.000 2.541 111 C HN 0.699 nan 8.230 nan 0.000 0.603 112 I N 3.159 123.649 120.570 -0.132 0.000 3.956 112 I HA 0.206 4.376 4.170 0.000 0.000 0.333 112 I C 0.830 176.753 176.117 -0.323 0.000 1.302 112 I CA 0.021 61.130 61.300 -0.317 0.000 1.122 112 I CB -0.532 37.304 38.000 -0.273 0.000 1.013 112 I HN 0.520 nan 8.210 nan 0.000 0.405 113 T N 2.508 116.923 114.554 -0.231 0.000 2.916 113 T HA 0.369 4.719 4.350 0.000 0.000 0.303 113 T C 1.193 175.792 174.700 -0.168 0.000 1.025 113 T CA 1.031 63.017 62.100 -0.190 0.000 1.142 113 T CB 0.969 69.766 68.868 -0.118 0.000 0.947 113 T HN 0.710 nan 8.240 nan 0.000 0.544 114 G N 2.642 111.357 108.800 -0.141 0.000 2.162 114 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 114 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 114 G C 0.307 175.130 174.900 -0.128 0.000 0.976 114 G CA 0.267 45.305 45.100 -0.103 0.000 0.655 114 G HN 0.684 nan 8.290 nan 0.000 0.533 115 R N -0.910 119.471 120.500 -0.199 0.000 2.981 115 R HA 0.757 5.097 4.340 0.000 0.000 0.228 115 R C -0.458 175.757 176.300 -0.142 0.000 1.421 115 R CA -0.234 55.731 56.100 -0.224 0.000 1.073 115 R CB 0.850 30.879 30.300 -0.451 0.000 1.568 115 R HN 0.117 nan 8.270 nan 0.000 0.514 116 T N 1.533 116.031 114.554 -0.094 0.000 2.841 116 T HA 0.304 4.654 4.350 0.000 0.000 0.285 116 T C -1.186 173.523 174.700 0.015 0.000 0.991 116 T CA -0.621 61.464 62.100 -0.024 0.000 0.966 116 T CB 1.262 70.136 68.868 0.011 0.000 0.962 116 T HN 0.139 nan 8.240 nan 0.000 0.438 117 L N 5.104 126.333 121.223 0.009 0.000 2.305 117 L HA 0.669 5.009 4.340 0.000 0.000 0.281 117 L C -0.917 175.993 176.870 0.068 0.000 1.085 117 L CA -0.035 54.820 54.840 0.026 0.000 0.813 117 L CB 0.656 42.739 42.059 0.041 0.000 1.157 117 L HN 0.457 nan 8.230 nan 0.000 0.436 118 V N 5.742 125.734 119.914 0.131 0.000 2.638 118 V HA 0.446 4.566 4.120 0.000 0.000 0.306 118 V C -0.574 175.719 176.094 0.333 0.000 1.052 118 V CA -0.828 61.538 62.300 0.110 0.000 0.885 118 V CB 1.846 33.584 31.823 -0.142 0.000 0.999 118 V HN 0.559 nan 8.190 nan 0.000 0.424 119 V N 5.054 125.136 119.914 0.281 0.000 2.427 119 V HA 0.559 4.679 4.120 0.000 0.000 0.286 119 V C -0.244 175.979 176.094 0.214 0.000 1.034 119 V CA -0.055 62.473 62.300 0.380 0.000 0.893 119 V CB 1.129 33.102 31.823 0.250 0.000 0.982 119 V HN 0.921 nan 8.190 nan 0.000 0.452 120 H N 3.580 122.781 119.070 0.219 0.000 2.559 120 H HA 0.322 4.878 4.556 0.000 0.000 0.343 120 H C 0.480 175.916 175.328 0.180 0.000 1.209 120 H CA -0.210 55.949 56.048 0.184 0.000 1.287 120 H CB 2.222 32.134 29.762 0.250 0.000 1.650 120 H HN 0.803 nan 8.280 nan 0.000 0.567 121 E N 1.300 121.668 120.200 0.280 0.000 2.015 121 E HA -0.085 4.265 4.350 0.000 0.000 0.191 121 E C -0.182 176.624 176.600 0.344 0.000 0.991 121 E CA 1.044 57.581 56.400 0.228 0.000 0.802 121 E CB 0.332 30.118 29.700 0.143 0.000 0.759 121 E HN 0.357 nan 8.360 nan 0.000 0.447 122 K N 0.082 120.632 120.400 0.251 0.000 2.090 122 K HA 0.410 4.730 4.320 0.000 0.000 0.249 122 K C -0.603 176.080 176.600 0.138 0.000 0.995 122 K CA -0.273 56.111 56.287 0.162 0.000 0.914 122 K CB 1.551 34.117 32.500 0.110 0.000 1.057 122 K HN 0.156 nan 8.250 nan 0.000 0.462 123 A N 1.460 124.301 122.820 0.035 0.000 2.507 123 A HA -0.031 4.290 4.320 0.000 0.000 0.235 123 A C 0.089 177.702 177.584 0.048 0.000 1.070 123 A CA -0.006 52.041 52.037 0.016 0.000 0.768 123 A CB 0.032 19.013 19.000 -0.031 0.000 1.011 123 A HN 0.762 nan 8.150 nan 0.000 0.502 142 S N -0.740 115.023 115.700 0.105 0.000 2.564 142 S HA 0.257 4.727 4.470 0.000 0.000 0.263 142 S C 0.251 174.833 174.600 -0.029 0.000 1.378 142 S CA 0.330 58.549 58.200 0.031 0.000 0.996 142 S CB 0.358 63.569 63.200 0.017 0.000 0.881 142 S HN 0.662 nan 8.310 nan 0.000 0.555 143 R N 1.972 122.397 120.500 -0.124 0.000 2.265 143 R HA 0.397 4.737 4.340 0.000 0.000 0.328 143 R C 0.526 176.738 176.300 -0.146 0.000 0.969 143 R CA -0.435 55.508 56.100 -0.262 0.000 0.832 143 R CB 0.793 30.882 30.300 -0.352 0.000 1.139 143 R HN 0.651 nan 8.270 nan 0.000 0.457 144 L N 1.364 122.520 121.223 -0.112 0.000 2.162 144 L HA 0.220 4.560 4.340 0.000 0.000 0.205 144 L C 0.777 177.608 176.870 -0.066 0.000 1.086 144 L CA 0.628 55.422 54.840 -0.075 0.000 0.778 144 L CB 0.091 42.102 42.059 -0.081 0.000 0.928 144 L HN 0.629 nan 8.230 nan 0.000 0.446 145 A N -0.987 121.796 122.820 -0.062 0.000 2.594 145 A HA 0.603 4.923 4.320 0.000 0.000 0.296 145 A C -1.153 176.416 177.584 -0.026 0.000 1.061 145 A CA -0.639 51.377 52.037 -0.035 0.000 0.689 145 A CB 1.059 20.050 19.000 -0.015 0.000 1.280 145 A HN 0.226 nan 8.150 nan 0.000 0.406 146 c N -0.684 117.904 118.600 -0.020 0.000 3.321 146 c HA 1.058 5.629 4.570 0.000 0.000 0.329 146 c C 0.067 174.158 174.090 0.002 0.000 1.394 146 c CA -0.118 56.203 56.329 -0.012 0.000 1.291 146 c CB 1.235 43.707 42.510 -0.064 0.000 1.606 146 c HN 2.490 nan 8.230 nan 0.000 0.463 147 G N -0.032 108.776 108.800 0.012 0.000 2.703 147 G HA2 0.609 4.569 3.960 0.000 0.000 0.294 147 G HA3 0.609 4.569 3.960 0.000 0.000 0.294 147 G C -1.562 173.341 174.900 0.004 0.000 1.451 147 G CA -0.489 44.618 45.100 0.012 0.000 0.869 147 G HN 1.248 nan 8.290 nan 0.000 0.516 148 V N 1.880 121.790 119.914 -0.007 0.000 2.614 148 V HA 0.263 4.383 4.120 0.000 0.000 0.291 148 V C 0.727 176.800 176.094 -0.036 0.000 1.049 148 V CA -0.292 61.992 62.300 -0.026 0.000 1.038 148 V CB 1.167 32.977 31.823 -0.022 0.000 0.980 148 V HN 0.536 nan 8.190 nan 0.000 0.481 149 I N 4.259 124.778 120.570 -0.085 0.000 2.471 149 I HA 0.459 4.629 4.170 0.000 0.000 0.286 149 I C 0.920 176.978 176.117 -0.098 0.000 1.079 149 I CA 0.489 61.715 61.300 -0.123 0.000 1.398 149 I CB 0.629 38.448 38.000 -0.300 0.000 1.403 149 I HN 0.742 nan 8.210 nan 0.000 0.530 150 G N 6.332 115.100 108.800 -0.053 0.000 2.600 150 G HA2 0.690 4.650 3.960 0.000 0.000 0.303 150 G HA3 0.690 4.650 3.960 0.000 0.000 0.303 150 G C -0.721 174.164 174.900 -0.025 0.000 1.253 150 G CA -0.795 44.283 45.100 -0.037 0.000 0.974 150 G HN 0.462 nan 8.290 nan 0.000 0.483 151 I N 1.009 121.568 120.570 -0.018 0.000 2.474 151 I HA 0.440 4.610 4.170 0.000 0.000 0.287 151 I C 0.770 176.893 176.117 0.009 0.000 1.048 151 I CA -0.121 61.175 61.300 -0.006 0.000 1.383 151 I CB 1.481 39.477 38.000 -0.006 0.000 1.412 151 I HN 0.526 nan 8.210 nan 0.000 0.531 152 A N 6.029 128.863 122.820 0.024 0.000 2.354 152 A HA 0.489 4.810 4.320 0.000 0.000 0.321 152 A C -0.371 177.234 177.584 0.035 0.000 1.125 152 A CA -0.566 51.489 52.037 0.029 0.000 0.799 152 A CB 1.402 20.424 19.000 0.037 0.000 1.293 152 A HN 0.718 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481