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 3dos_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLTASFTVT ATLVEPARIT LTYKEGAPIT IMDNGNIDTE LLVGTLTLGG DATA SEQUENCE YKTGTTSTSV NFTDAAGDPM YLTFTSQDGN NHQFTTKVIG KDSRDFDISP DATA SEQUENCE KVNGENLVGD DVVLATGSQD FFVRSIGSKG GKLAXGKYTD AVTVTVSNQ 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 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 D N 1.731 122.133 120.400 0.004 0.000 2.274 2 D HA 0.604 5.243 4.640 -0.001 0.000 0.239 2 D C -0.291 176.013 176.300 0.006 0.000 1.104 2 D CA 0.339 54.342 54.000 0.005 0.000 0.840 2 D CB 1.193 41.996 40.800 0.005 0.000 1.100 2 D HN 0.464 nan 8.370 nan 0.000 0.477 3 L N 1.773 123.000 121.223 0.007 0.000 2.334 3 L HA 0.586 4.925 4.340 -0.001 0.000 0.276 3 L C 0.577 177.453 176.870 0.011 0.000 1.014 3 L CA -0.801 54.044 54.840 0.008 0.000 0.815 3 L CB 1.895 43.959 42.059 0.008 0.000 1.268 3 L HN 0.372 nan 8.230 nan 0.000 0.428 4 T N -0.483 114.079 114.554 0.013 0.000 2.912 4 T HA 0.915 5.264 4.350 -0.001 0.000 0.288 4 T C -0.518 174.196 174.700 0.022 0.000 1.030 4 T CA -0.675 61.435 62.100 0.017 0.000 1.020 4 T CB 2.423 71.300 68.868 0.015 0.000 1.056 4 T HN 0.784 nan 8.240 nan 0.000 0.480 5 A N 1.265 124.103 122.820 0.030 0.000 2.593 5 A HA 0.945 5.264 4.320 -0.001 0.000 0.290 5 A C -0.361 177.257 177.584 0.056 0.000 1.126 5 A CA -0.701 51.362 52.037 0.044 0.000 0.695 5 A CB 1.417 20.447 19.000 0.050 0.000 1.290 5 A HN 1.763 nan 8.150 nan 0.000 0.414 6 S N -0.652 115.094 115.700 0.077 0.000 2.595 6 S HA 0.900 5.369 4.470 -0.001 0.000 0.281 6 S C -1.142 173.559 174.600 0.169 0.000 1.117 6 S CA -0.578 57.674 58.200 0.087 0.000 0.873 6 S CB 1.616 64.838 63.200 0.035 0.000 1.108 6 S HN 1.578 nan 8.310 nan 0.000 0.477 7 F N 0.243 120.193 119.950 -0.000 0.000 2.650 7 F HA 0.495 5.022 4.527 -0.001 0.000 0.310 7 F C -0.778 175.022 175.800 -0.000 0.000 1.112 7 F CA -0.195 57.805 58.000 -0.000 0.000 0.986 7 F CB 2.192 41.192 39.000 -0.000 0.000 1.285 7 F HN 0.683 nan 8.300 nan 0.000 0.440 8 T N 5.316 119.667 114.554 -0.339 0.000 2.747 8 T HA 0.448 4.797 4.350 -0.001 0.000 0.301 8 T C -0.253 174.511 174.700 0.107 0.000 0.952 8 T CA -0.424 61.610 62.100 -0.111 0.000 0.983 8 T CB 0.087 68.844 68.868 -0.185 0.000 0.930 8 T HN 0.527 nan 8.240 nan 0.000 0.494 9 V N 2.761 122.802 119.914 0.211 0.000 2.775 9 V HA 0.826 4.945 4.120 -0.001 0.000 0.299 9 V C 0.330 176.495 176.094 0.117 0.000 1.062 9 V CA -0.703 61.729 62.300 0.219 0.000 1.063 9 V CB 0.881 32.792 31.823 0.147 0.000 0.994 9 V HN 0.882 nan 8.190 nan 0.000 0.483 10 T N 0.630 115.249 114.554 0.108 0.000 2.906 10 T HA 0.920 5.269 4.350 -0.001 0.000 0.295 10 T C -0.452 174.277 174.700 0.048 0.000 1.075 10 T CA -0.225 61.914 62.100 0.066 0.000 1.005 10 T CB 1.796 70.705 68.868 0.069 0.000 1.136 10 T HN 2.043 nan 8.240 nan 0.000 0.498 11 A N 0.986 123.826 122.820 0.033 0.000 2.594 11 A HA 0.772 5.091 4.320 -0.001 0.000 0.295 11 A C -0.498 177.098 177.584 0.019 0.000 1.071 11 A CA -0.943 51.109 52.037 0.024 0.000 0.685 11 A CB 1.584 20.596 19.000 0.020 0.000 1.285 11 A HN 0.883 nan 8.150 nan 0.000 0.405 12 T N 2.483 117.046 114.554 0.015 0.000 2.779 12 T HA 0.588 4.938 4.350 -0.001 0.000 0.280 12 T C -0.423 174.283 174.700 0.009 0.000 0.987 12 T CA -0.226 61.881 62.100 0.012 0.000 0.966 12 T CB 0.482 69.356 68.868 0.011 0.000 0.933 12 T HN 0.445 nan 8.240 nan 0.000 0.442 13 L N 3.759 124.987 121.223 0.008 0.000 2.317 13 L HA 0.774 5.114 4.340 -0.001 0.000 0.281 13 L C 0.002 176.875 176.870 0.006 0.000 1.024 13 L CA -1.265 53.579 54.840 0.006 0.000 0.810 13 L CB 1.640 43.703 42.059 0.006 0.000 1.240 13 L HN 0.441 nan 8.230 nan 0.000 0.427 14 V N -0.200 119.717 119.914 0.005 0.000 2.604 14 V HA 0.537 4.656 4.120 -0.001 0.000 0.305 14 V C -0.611 175.486 176.094 0.004 0.000 1.043 14 V CA -0.769 61.534 62.300 0.005 0.000 0.888 14 V CB 1.977 33.802 31.823 0.005 0.000 0.995 14 V HN 0.780 nan 8.190 nan 0.000 0.429 15 E N 4.786 124.989 120.200 0.005 0.000 2.081 15 E HA 0.622 4.971 4.350 -0.001 0.000 0.276 15 E C -2.296 174.308 176.600 0.006 0.000 0.950 15 E CA -1.460 54.944 56.400 0.006 0.000 0.776 15 E CB 1.024 30.729 29.700 0.008 0.000 1.094 15 E HN 0.844 nan 8.360 nan 0.000 0.402 16 P HA 0.245 nan 4.420 nan 0.000 0.274 16 P C -1.378 175.927 177.300 0.009 0.000 1.246 16 P CA -0.641 62.462 63.100 0.005 0.000 0.795 16 P CB 0.952 32.654 31.700 0.003 0.000 1.006 17 A N 1.978 124.804 122.820 0.011 0.000 2.260 17 A HA 0.417 4.736 4.320 -0.001 0.000 0.312 17 A C 0.068 177.661 177.584 0.016 0.000 1.321 17 A CA -0.657 51.391 52.037 0.018 0.000 0.928 17 A CB 0.025 19.035 19.000 0.018 0.000 1.158 17 A HN 0.427 nan 8.150 nan 0.000 0.542 18 R N 2.769 123.279 120.500 0.018 0.000 2.338 18 R HA 0.601 4.940 4.340 -0.001 0.000 0.317 18 R C -1.092 175.224 176.300 0.027 0.000 0.968 18 R CA -0.581 55.526 56.100 0.012 0.000 0.849 18 R CB 1.521 31.818 30.300 -0.004 0.000 1.128 18 R HN 0.517 nan 8.270 nan 0.000 0.448 19 I N 2.793 123.380 120.570 0.028 0.000 2.466 19 I HA 0.266 4.436 4.170 -0.001 0.000 0.289 19 I C 0.397 176.534 176.117 0.033 0.000 1.026 19 I CA -0.490 60.839 61.300 0.048 0.000 1.078 19 I CB 1.843 39.869 38.000 0.043 0.000 1.249 19 I HN 0.709 nan 8.210 nan 0.000 0.429 20 T N 3.796 118.376 114.554 0.042 0.000 2.926 20 T HA 0.866 5.216 4.350 -0.001 0.000 0.289 20 T C -0.962 173.778 174.700 0.067 0.000 1.054 20 T CA -0.868 61.255 62.100 0.039 0.000 1.015 20 T CB 2.614 71.494 68.868 0.020 0.000 1.167 20 T HN 0.335 nan 8.240 nan 0.000 0.526 21 L N 0.705 121.970 121.223 0.071 0.000 2.588 21 L HA 0.603 4.942 4.340 -0.001 0.000 0.263 21 L C -1.097 175.842 176.870 0.115 0.000 0.935 21 L CA -0.082 54.822 54.840 0.106 0.000 0.891 21 L CB 2.179 44.298 42.059 0.100 0.000 1.318 21 L HN 1.005 nan 8.230 nan 0.000 0.409 22 T N 4.033 118.668 114.554 0.135 0.000 2.797 22 T HA 0.437 4.786 4.350 -0.001 0.000 0.279 22 T C -1.456 173.382 174.700 0.231 0.000 0.991 22 T CA -0.144 62.040 62.100 0.141 0.000 0.979 22 T CB 0.934 69.853 68.868 0.086 0.000 0.943 22 T HN 0.363 nan 8.240 nan 0.000 0.444 23 Y N 2.969 123.318 120.300 0.081 0.000 2.331 23 Y HA 0.486 5.035 4.550 -0.001 0.000 0.338 23 Y C -0.017 175.930 175.900 0.078 0.000 0.976 23 Y CA -1.358 56.798 58.100 0.093 0.000 1.137 23 Y CB 0.930 39.455 38.460 0.108 0.000 1.172 23 Y HN 0.460 nan 8.280 nan 0.000 0.478 24 K N 5.774 125.905 120.400 -0.448 0.000 2.389 24 K HA 0.233 4.552 4.320 -0.001 0.000 0.261 24 K C -0.542 175.637 176.600 -0.700 0.000 1.014 24 K CA -0.444 55.587 56.287 -0.426 0.000 0.920 24 K CB 0.603 33.007 32.500 -0.161 0.000 1.149 24 K HN 0.773 nan 8.250 nan 0.000 0.444 25 E N 1.596 121.427 120.200 -0.615 0.000 2.568 25 E HA -0.075 4.275 4.350 -0.001 0.000 0.262 25 E C 0.402 176.903 176.600 -0.166 0.000 0.961 25 E CA 0.190 56.387 56.400 -0.340 0.000 0.945 25 E CB 0.599 30.228 29.700 -0.119 0.000 0.924 25 E HN 0.708 nan 8.360 nan 0.000 0.467 26 G N 1.635 110.387 108.800 -0.080 0.000 2.535 26 G HA2 0.479 4.438 3.960 -0.001 0.000 0.303 26 G HA3 0.479 4.438 3.960 -0.001 0.000 0.303 26 G C -0.336 174.549 174.900 -0.024 0.000 1.237 26 G CA -0.183 44.898 45.100 -0.031 0.000 0.986 26 G HN 0.690 nan 8.290 nan 0.000 0.494 27 A N 0.449 123.255 122.820 -0.023 0.000 2.577 27 A HA 0.410 4.730 4.320 -0.001 0.000 0.233 27 A C -1.344 176.224 177.584 -0.026 0.000 1.076 27 A CA -0.226 51.796 52.037 -0.025 0.000 0.767 27 A CB -0.514 18.467 19.000 -0.030 0.000 1.017 27 A HN 0.561 nan 8.150 nan 0.000 0.511 28 P HA 0.423 nan 4.420 nan 0.000 0.274 28 P C -0.824 176.445 177.300 -0.051 0.000 1.246 28 P CA -0.186 62.900 63.100 -0.024 0.000 0.795 28 P CB 0.474 32.168 31.700 -0.011 0.000 1.006 29 I N 0.827 121.353 120.570 -0.073 0.000 2.392 29 I HA 0.253 4.422 4.170 -0.001 0.000 0.295 29 I C 0.822 176.870 176.117 -0.115 0.000 0.985 29 I CA -0.012 61.214 61.300 -0.124 0.000 1.221 29 I CB 1.377 39.249 38.000 -0.214 0.000 1.366 29 I HN 0.332 nan 8.210 nan 0.000 0.467 30 T N 5.018 119.502 114.554 -0.118 0.000 2.756 30 T HA 0.636 4.985 4.350 -0.001 0.000 0.290 30 T C -0.104 174.527 174.700 -0.116 0.000 0.985 30 T CA -0.624 61.419 62.100 -0.096 0.000 0.955 30 T CB 0.187 69.011 68.868 -0.074 0.000 0.930 30 T HN 0.281 nan 8.240 nan 0.000 0.451 31 I N 3.921 124.430 120.570 -0.102 0.000 2.634 31 I HA 0.142 4.312 4.170 -0.001 0.000 0.284 31 I C 1.460 177.532 176.117 -0.075 0.000 1.124 31 I CA -0.242 60.999 61.300 -0.099 0.000 1.417 31 I CB 0.768 38.721 38.000 -0.079 0.000 1.396 31 I HN 0.684 nan 8.210 nan 0.000 0.571 32 M N 3.065 122.622 119.600 -0.072 0.000 2.371 32 M HA 0.120 4.599 4.480 -0.001 0.000 0.246 32 M C 0.955 177.229 176.300 -0.043 0.000 1.103 32 M CA 1.254 56.519 55.300 -0.057 0.000 1.010 32 M CB 0.049 32.613 32.600 -0.060 0.000 1.457 32 M HN 0.941 nan 8.290 nan 0.000 0.486 33 D N -0.171 120.204 120.400 -0.041 0.000 1.643 33 D HA -0.218 4.421 4.640 -0.001 0.000 0.227 33 D C 0.717 177.001 176.300 -0.027 0.000 1.028 33 D CA 0.802 54.784 54.000 -0.030 0.000 1.202 33 D CB -1.940 nan 40.800 nan 0.000 1.422 33 D HN 0.653 nan 8.370 nan 0.000 0.710 34 N N -0.006 118.676 118.700 -0.029 0.000 2.398 34 N HA 0.434 5.173 4.740 -0.001 0.000 0.188 34 N C 1.829 177.324 175.510 -0.025 0.000 1.122 34 N CA 1.279 54.315 53.050 -0.024 0.000 0.866 34 N CB 1.199 39.673 38.487 -0.023 0.000 0.970 34 N HN 1.742 nan 8.380 nan 0.000 0.462 35 G N -0.517 108.261 108.800 -0.036 0.000 2.141 35 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 35 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 35 G C -0.570 174.297 174.900 -0.055 0.000 0.982 35 G CA -0.347 44.728 45.100 -0.042 0.000 0.662 35 G HN 0.354 nan 8.290 nan 0.000 0.527 36 N N 0.253 118.914 118.700 -0.065 0.000 2.508 36 N HA 0.693 5.432 4.740 -0.001 0.000 0.285 36 N C 0.780 176.209 175.510 -0.135 0.000 1.144 36 N CA -0.253 52.745 53.050 -0.087 0.000 0.978 36 N CB 1.009 39.454 38.487 -0.070 0.000 1.180 36 N HN 0.642 nan 8.380 nan 0.000 0.484 37 I N -2.412 118.043 120.570 -0.191 0.000 2.676 37 I HA 0.483 4.652 4.170 -0.001 0.000 0.309 37 I C 0.276 176.288 176.117 -0.175 0.000 0.990 37 I CA -0.920 60.236 61.300 -0.240 0.000 1.168 37 I CB 1.092 38.834 38.000 -0.429 0.000 1.343 37 I HN 0.157 nan 8.210 nan 0.000 0.482 38 D N 2.265 122.572 120.400 -0.155 0.000 2.382 38 D HA 0.073 4.712 4.640 -0.001 0.000 0.240 38 D C -0.285 175.951 176.300 -0.106 0.000 1.146 38 D CA 0.290 54.224 54.000 -0.111 0.000 0.897 38 D CB 1.436 42.179 40.800 -0.094 0.000 1.197 38 D HN 0.692 nan 8.370 nan 0.000 0.432 39 T N 1.250 115.761 114.554 -0.072 0.000 2.899 39 T HA 0.057 4.406 4.350 -0.001 0.000 0.284 39 T C 0.058 174.733 174.700 -0.041 0.000 1.004 39 T CA -0.155 61.915 62.100 -0.051 0.000 1.043 39 T CB 0.399 69.248 68.868 -0.033 0.000 1.013 39 T HN 0.431 nan 8.240 nan 0.000 0.518 40 E N 0.532 120.720 120.200 -0.020 0.000 2.971 40 E HA -0.173 4.176 4.350 -0.001 0.000 0.278 40 E C -0.282 176.303 176.600 -0.026 0.000 1.009 40 E CA 0.341 56.733 56.400 -0.012 0.000 0.862 40 E CB -1.884 27.803 29.700 -0.021 0.000 1.436 40 E HN 0.620 nan 8.360 nan 0.000 0.434 41 L N 1.220 122.420 121.223 -0.038 0.000 2.500 41 L HA 0.021 4.360 4.340 -0.001 0.000 0.272 41 L C 1.066 177.931 176.870 -0.009 0.000 1.149 41 L CA -0.334 54.478 54.840 -0.047 0.000 0.897 41 L CB 0.058 42.063 42.059 -0.090 0.000 1.178 41 L HN 0.092 nan 8.230 nan 0.000 0.473 42 L N 5.728 126.948 121.223 -0.005 0.000 2.617 42 L HA -0.001 4.338 4.340 -0.001 0.000 0.282 42 L C 1.021 177.921 176.870 0.051 0.000 1.174 42 L CA 0.577 55.441 54.840 0.040 0.000 1.016 42 L CB 0.534 42.605 42.059 0.019 0.000 1.337 42 L HN 0.442 nan 8.230 nan 0.000 0.460 43 V N 4.230 124.189 119.914 0.075 0.000 2.332 43 V HA 0.059 4.178 4.120 -0.001 0.000 0.248 43 V C 1.382 177.562 176.094 0.143 0.000 1.055 43 V CA 1.529 63.873 62.300 0.074 0.000 1.038 43 V CB -1.183 30.677 31.823 0.061 0.000 0.651 43 V HN 0.939 nan 8.190 nan 0.000 0.450 44 G N -1.866 107.064 108.800 0.217 0.000 2.523 44 G HA2 0.516 4.476 3.960 -0.001 0.000 0.291 44 G HA3 0.516 4.476 3.960 -0.001 0.000 0.291 44 G C -1.317 173.743 174.900 0.266 0.000 1.450 44 G CA -0.283 44.929 45.100 0.188 0.000 0.790 44 G HN -0.052 nan 8.290 nan 0.000 0.496 45 T N 1.021 115.647 114.554 0.119 0.000 2.812 45 T HA 0.581 4.930 4.350 -0.001 0.000 0.282 45 T C -0.212 174.603 174.700 0.191 0.000 0.990 45 T CA -0.311 61.884 62.100 0.157 0.000 0.960 45 T CB 1.213 70.162 68.868 0.135 0.000 0.948 45 T HN 0.432 nan 8.240 nan 0.000 0.438 46 L N 2.934 124.279 121.223 0.204 0.000 2.282 46 L HA 0.522 4.861 4.340 -0.001 0.000 0.288 46 L C 0.359 177.300 176.870 0.119 0.000 1.033 46 L CA -0.607 54.393 54.840 0.267 0.000 0.807 46 L CB 1.190 43.470 42.059 0.369 0.000 1.209 46 L HN 0.565 nan 8.230 nan 0.000 0.423 47 T N 4.260 118.886 114.554 0.121 0.000 2.788 47 T HA 0.414 4.763 4.350 -0.001 0.000 0.296 47 T C -0.479 174.297 174.700 0.127 0.000 1.009 47 T CA -0.358 61.777 62.100 0.060 0.000 0.949 47 T CB 1.147 70.026 68.868 0.018 0.000 0.946 47 T HN 0.213 nan 8.240 nan 0.000 0.453 48 L N 4.119 125.444 121.223 0.170 0.000 2.276 48 L HA 0.780 5.120 4.340 -0.001 0.000 0.286 48 L C 0.355 177.373 176.870 0.246 0.000 1.061 48 L CA 0.447 55.440 54.840 0.254 0.000 0.807 48 L CB 0.384 42.669 42.059 0.378 0.000 1.177 48 L HN 0.734 nan 8.230 nan 0.000 0.429 49 G N 1.531 110.413 108.800 0.137 0.000 2.866 49 G HA2 0.547 4.506 3.960 -0.001 0.000 0.289 49 G HA3 0.547 4.506 3.960 -0.001 0.000 0.289 49 G C 0.261 175.082 174.900 -0.132 0.000 1.396 49 G CA -0.228 44.812 45.100 -0.100 0.000 0.848 49 G HN 1.243 nan 8.290 nan 0.000 0.515 50 G N -1.456 107.178 108.800 -0.278 0.000 2.363 50 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.238 50 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.238 50 G C 0.704 175.521 174.900 -0.138 0.000 1.062 50 G CA 1.169 46.177 45.100 -0.154 0.000 0.629 50 G HN 1.999 nan 8.290 nan 0.000 0.514 51 Y N 1.003 121.308 120.300 0.007 0.000 2.607 51 Y HA 0.581 5.131 4.550 -0.001 0.000 0.348 51 Y C 0.802 176.705 175.900 0.006 0.000 1.261 51 Y CA -0.513 57.592 58.100 0.008 0.000 1.480 51 Y CB 0.533 39.003 38.460 0.015 0.000 1.358 51 Y HN 0.287 nan 8.280 nan 0.000 0.630 52 K N 1.375 121.916 120.400 0.235 0.000 2.270 52 K HA 0.154 4.474 4.320 -0.001 0.000 0.276 52 K C -0.465 176.273 176.600 0.231 0.000 1.023 52 K CA -0.372 56.004 56.287 0.148 0.000 0.955 52 K CB 0.580 33.135 32.500 0.092 0.000 0.975 52 K HN 0.916 nan 8.250 nan 0.000 0.471 53 T N 1.846 116.487 114.554 0.146 0.000 2.902 53 T HA 0.183 4.532 4.350 -0.001 0.000 0.301 53 T C 1.004 175.764 174.700 0.101 0.000 1.012 53 T CA 1.126 63.312 62.100 0.143 0.000 1.151 53 T CB 0.634 69.549 68.868 0.078 0.000 0.946 53 T HN 0.885 nan 8.240 nan 0.000 0.542 54 G N 3.087 111.940 108.800 0.088 0.000 2.278 54 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.210 54 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.210 54 G C 0.434 175.347 174.900 0.021 0.000 1.000 54 G CA -0.165 44.962 45.100 0.045 0.000 0.635 54 G HN 0.815 nan 8.290 nan 0.000 0.495 55 T N 2.767 117.335 114.554 0.024 0.000 2.905 55 T HA 0.435 4.784 4.350 -0.001 0.000 0.299 55 T C 0.948 175.578 174.700 -0.117 0.000 1.024 55 T CA 1.266 63.323 62.100 -0.071 0.000 1.151 55 T CB 0.895 69.656 68.868 -0.177 0.000 0.987 55 T HN 1.092 nan 8.240 nan 0.000 0.535 56 T N -0.746 113.754 114.554 -0.089 0.000 2.952 56 T HA 0.433 4.783 4.350 -0.001 0.000 0.286 56 T C 1.615 176.285 174.700 -0.051 0.000 1.024 56 T CA -0.400 61.667 62.100 -0.055 0.000 1.029 56 T CB 1.458 70.309 68.868 -0.028 0.000 1.094 56 T HN 0.435 nan 8.240 nan 0.000 0.515 57 S N 0.017 115.715 115.700 -0.003 0.000 2.428 57 S HA -0.115 4.354 4.470 -0.001 0.000 0.230 57 S C 1.965 176.564 174.600 -0.001 0.000 1.014 57 S CA 1.175 59.397 58.200 0.037 0.000 0.957 57 S CB -1.392 61.858 63.200 0.083 0.000 0.784 57 S HN 1.032 nan 8.310 nan 0.000 0.499 58 T N 0.269 114.815 114.554 -0.014 0.000 3.113 58 T HA 0.085 4.434 4.350 -0.001 0.000 0.256 58 T C 1.673 176.352 174.700 -0.036 0.000 1.131 58 T CA 0.776 62.861 62.100 -0.025 0.000 1.074 58 T CB -0.508 68.348 68.868 -0.020 0.000 0.944 58 T HN 0.563 nan 8.240 nan 0.000 0.516 59 S N 0.290 115.964 115.700 -0.044 0.000 2.593 59 S HA 0.273 4.743 4.470 -0.001 0.000 0.217 59 S C 0.355 174.914 174.600 -0.069 0.000 0.966 59 S CA -0.578 57.591 58.200 -0.052 0.000 0.914 59 S CB -0.320 62.848 63.200 -0.053 0.000 0.776 59 S HN 0.330 nan 8.310 nan 0.000 0.523 60 V N 2.666 122.537 119.914 -0.071 0.000 2.448 60 V HA 0.592 4.712 4.120 -0.001 0.000 0.295 60 V C -0.707 175.329 176.094 -0.098 0.000 1.025 60 V CA -0.839 61.398 62.300 -0.105 0.000 0.859 60 V CB 1.438 33.220 31.823 -0.067 0.000 0.988 60 V HN 0.419 nan 8.190 nan 0.000 0.431 61 N N 3.494 122.094 118.700 -0.166 0.000 2.480 61 N HA 0.482 5.221 4.740 -0.001 0.000 0.289 61 N C -1.492 173.913 175.510 -0.176 0.000 1.073 61 N CA -0.448 52.544 53.050 -0.095 0.000 0.885 61 N CB 1.130 39.571 38.487 -0.076 0.000 1.421 61 N HN 0.361 nan 8.380 nan 0.000 0.503 62 F N 1.734 121.605 119.950 -0.132 0.000 2.404 62 F HA 0.365 4.891 4.527 -0.001 0.000 0.358 62 F C 1.053 176.790 175.800 -0.106 0.000 1.120 62 F CA -0.293 57.636 58.000 -0.119 0.000 1.144 62 F CB 1.159 40.077 39.000 -0.137 0.000 1.133 62 F HN 0.282 nan 8.300 nan 0.000 0.495 63 T N -0.166 114.406 114.554 0.031 0.000 2.887 63 T HA 0.755 5.104 4.350 -0.001 0.000 0.288 63 T C -1.091 173.591 174.700 -0.029 0.000 1.021 63 T CA -0.892 61.203 62.100 -0.008 0.000 1.000 63 T CB 2.368 71.214 68.868 -0.036 0.000 1.034 63 T HN 0.461 nan 8.240 nan 0.000 0.467 64 D N 0.462 120.833 120.400 -0.047 0.000 2.559 64 D HA 0.571 5.211 4.640 -0.001 0.000 0.250 64 D C 1.249 177.509 176.300 -0.066 0.000 1.135 64 D CA -0.705 53.248 54.000 -0.079 0.000 0.955 64 D CB 1.034 41.755 40.800 -0.133 0.000 1.442 64 D HN 0.623 nan 8.370 nan 0.000 0.471 65 A N 0.557 123.334 122.820 -0.073 0.000 1.948 65 A HA -0.013 4.307 4.320 -0.001 0.000 0.220 65 A C 2.100 179.656 177.584 -0.046 0.000 1.177 65 A CA 2.819 54.822 52.037 -0.056 0.000 0.636 65 A CB -1.274 17.692 19.000 -0.057 0.000 0.815 65 A HN 0.794 nan 8.150 nan 0.000 0.449 66 A N -1.632 121.156 122.820 -0.053 0.000 1.902 66 A HA 0.267 4.586 4.320 -0.001 0.000 0.217 66 A C 2.307 179.880 177.584 -0.018 0.000 1.181 66 A CA 1.837 53.854 52.037 -0.034 0.000 0.623 66 A CB -1.268 17.711 19.000 -0.035 0.000 0.818 66 A HN 2.051 nan 8.150 nan 0.000 0.443 67 G N -0.549 108.239 108.800 -0.021 0.000 2.179 67 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.257 67 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.257 67 G C -0.055 174.848 174.900 0.006 0.000 1.010 67 G CA 0.594 45.687 45.100 -0.012 0.000 0.736 67 G HN 0.691 nan 8.290 nan 0.000 0.513 68 D N 1.200 121.617 120.400 0.028 0.000 2.363 68 D HA 0.394 5.034 4.640 -0.001 0.000 0.263 68 D C -1.739 174.598 176.300 0.062 0.000 1.258 68 D CA -1.559 52.485 54.000 0.074 0.000 0.907 68 D CB 0.651 41.529 40.800 0.130 0.000 1.107 68 D HN 0.172 nan 8.370 nan 0.000 0.495 69 P HA -0.011 nan 4.420 nan 0.000 0.262 69 P C 0.349 177.531 177.300 -0.196 0.000 1.182 69 P CA 0.435 63.503 63.100 -0.052 0.000 0.761 69 P CB 0.380 32.060 31.700 -0.033 0.000 0.795 70 M N -0.529 118.891 119.600 -0.299 0.000 2.983 70 M HA -0.245 4.234 4.480 -0.001 0.000 0.203 70 M C -0.746 175.084 176.300 -0.784 0.000 0.601 70 M CA 1.478 56.424 55.300 -0.591 0.000 0.778 70 M CB -1.641 30.474 32.600 -0.808 0.000 2.782 70 M HN 0.305 nan 8.290 nan 0.000 0.290 71 Y N 0.435 120.727 120.300 -0.013 0.000 2.477 71 Y HA 0.769 5.318 4.550 -0.001 0.000 0.347 71 Y C -0.121 175.763 175.900 -0.025 0.000 0.981 71 Y CA -1.141 56.955 58.100 -0.008 0.000 1.033 71 Y CB 1.277 39.744 38.460 0.012 0.000 1.245 71 Y HN -0.025 nan 8.280 nan 0.000 0.455 72 L N 2.356 123.656 121.223 0.130 0.000 2.325 72 L HA 0.626 4.965 4.340 -0.001 0.000 0.279 72 L C -0.414 176.455 176.870 -0.001 0.000 1.054 72 L CA -0.523 54.323 54.840 0.011 0.000 0.804 72 L CB 1.727 43.765 42.059 -0.035 0.000 1.200 72 L HN 0.671 nan 8.230 nan 0.000 0.436 73 T N 2.146 116.608 114.554 -0.154 0.000 2.786 73 T HA 0.526 4.875 4.350 -0.001 0.000 0.283 73 T C -0.664 173.824 174.700 -0.354 0.000 0.992 73 T CA -0.331 61.676 62.100 -0.155 0.000 0.954 73 T CB 0.622 69.442 68.868 -0.079 0.000 0.934 73 T HN 0.063 nan 8.240 nan 0.000 0.440 74 F N 1.826 121.520 119.950 -0.428 0.000 2.421 74 F HA 0.547 5.073 4.527 -0.001 0.000 0.337 74 F C 1.018 176.787 175.800 -0.053 0.000 1.105 74 F CA -0.618 57.171 58.000 -0.352 0.000 1.049 74 F CB 1.731 40.307 39.000 -0.706 0.000 1.139 74 F HN 0.357 nan 8.300 nan 0.000 0.479 75 T N 1.449 116.131 114.554 0.213 0.000 2.863 75 T HA 0.366 4.716 4.350 -0.001 0.000 0.285 75 T C -0.499 174.187 174.700 -0.022 0.000 1.009 75 T CA -0.986 61.206 62.100 0.154 0.000 0.989 75 T CB 1.325 70.208 68.868 0.024 0.000 1.004 75 T HN 0.601 nan 8.240 nan 0.000 0.455 76 S N 2.376 117.836 115.700 -0.401 0.000 2.560 76 S HA 0.062 4.531 4.470 -0.001 0.000 0.284 76 S C 0.712 175.178 174.600 -0.222 0.000 1.327 76 S CA -0.572 57.245 58.200 -0.638 0.000 1.055 76 S CB 0.712 63.515 63.200 -0.662 0.000 0.868 76 S HN 0.787 nan 8.310 nan 0.000 0.506 77 Q N 0.870 120.579 119.800 -0.152 0.000 2.228 77 Q HA -0.018 4.321 4.340 -0.001 0.000 0.211 77 Q C 0.042 176.017 176.000 -0.042 0.000 0.890 77 Q CA 0.170 55.938 55.803 -0.058 0.000 0.953 77 Q CB -0.027 28.703 28.738 -0.014 0.000 1.053 77 Q HN 0.928 nan 8.270 nan 0.000 0.471 78 D N -1.704 118.665 120.400 -0.052 0.000 2.320 78 D HA 0.054 4.694 4.640 -0.001 0.000 0.228 78 D C 1.333 177.625 176.300 -0.012 0.000 0.978 78 D CA 1.353 55.340 54.000 -0.021 0.000 0.905 78 D CB -0.167 40.629 40.800 -0.006 0.000 1.051 78 D HN 0.258 nan 8.370 nan 0.000 0.471 79 G N -0.352 108.438 108.800 -0.017 0.000 3.609 79 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.219 79 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.219 79 G C 0.877 175.759 174.900 -0.030 0.000 0.951 79 G CA -0.013 45.077 45.100 -0.018 0.000 0.867 79 G HN 0.174 nan 8.290 nan 0.000 0.478 80 N N 1.102 119.790 118.700 -0.021 0.000 2.412 80 N HA 0.028 4.767 4.740 -0.001 0.000 0.184 80 N C 0.875 176.240 175.510 -0.242 0.000 1.101 80 N CA 0.801 53.806 53.050 -0.074 0.000 0.881 80 N CB -0.019 38.507 38.487 0.066 0.000 0.969 80 N HN 0.580 nan 8.380 nan 0.000 0.459 81 N N 1.017 119.628 118.700 -0.148 0.000 2.738 81 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 81 N C -1.171 174.239 175.510 -0.168 0.000 1.047 81 N CA 0.313 53.280 53.050 -0.137 0.000 0.707 81 N CB -1.243 37.178 38.487 -0.110 0.000 0.937 81 N HN 0.342 nan 8.380 nan 0.000 0.545 82 H N 0.825 119.913 119.070 0.029 0.000 2.683 82 H HA 0.271 4.827 4.556 -0.001 0.000 0.339 82 H C 0.246 175.781 175.328 0.345 0.000 1.081 82 H CA 0.278 56.430 56.048 0.174 0.000 1.432 82 H CB 0.849 30.753 29.762 0.238 0.000 1.462 82 H HN 0.413 nan 8.280 nan 0.000 0.557 83 Q N 2.165 122.231 119.800 0.444 0.000 2.394 83 Q HA 0.440 4.780 4.340 -0.001 0.000 0.273 83 Q C -1.034 175.210 176.000 0.406 0.000 1.089 83 Q CA -0.901 55.128 55.803 0.377 0.000 0.812 83 Q CB 2.917 31.757 28.738 0.170 0.000 1.353 83 Q HN 0.551 nan 8.270 nan 0.000 0.438 84 F N -1.968 118.094 119.950 0.187 0.000 2.626 84 F HA 0.746 5.273 4.527 -0.001 0.000 0.311 84 F C -0.579 175.301 175.800 0.133 0.000 1.088 84 F CA -1.011 57.039 58.000 0.083 0.000 0.949 84 F CB 1.308 40.287 39.000 -0.035 0.000 1.322 84 F HN 0.412 nan 8.300 nan 0.000 0.461 85 T N -0.600 114.074 114.554 0.200 0.000 2.929 85 T HA 0.801 5.150 4.350 -0.001 0.000 0.284 85 T C -0.310 174.538 174.700 0.248 0.000 1.014 85 T CA -0.163 62.010 62.100 0.122 0.000 1.051 85 T CB 1.601 70.456 68.868 -0.022 0.000 1.028 85 T HN 1.033 nan 8.240 nan 0.000 0.485 86 T N -1.138 113.571 114.554 0.258 0.000 2.907 86 T HA 0.748 5.097 4.350 -0.001 0.000 0.290 86 T C -0.841 174.031 174.700 0.287 0.000 1.066 86 T CA -1.249 61.014 62.100 0.272 0.000 1.012 86 T CB 1.747 70.790 68.868 0.291 0.000 1.184 86 T HN 1.012 nan 8.240 nan 0.000 0.522 87 K N -0.242 120.292 120.400 0.223 0.000 2.340 87 K HA 0.771 5.091 4.320 -0.001 0.000 0.244 87 K C -1.523 175.102 176.600 0.043 0.000 0.973 87 K CA -1.099 55.275 56.287 0.144 0.000 0.828 87 K CB 2.130 34.731 32.500 0.167 0.000 1.226 87 K HN 0.373 nan 8.250 nan 0.000 0.437 88 V N 3.375 123.238 119.914 -0.085 0.000 2.378 88 V HA 0.461 4.581 4.120 -0.001 0.000 0.288 88 V C -0.209 175.821 176.094 -0.107 0.000 1.016 88 V CA -0.592 61.595 62.300 -0.188 0.000 0.840 88 V CB 0.443 31.911 31.823 -0.592 0.000 0.994 88 V HN 0.839 nan 8.190 nan 0.000 0.431 89 I N 1.903 122.530 120.570 0.095 0.000 3.095 89 I HA 1.092 5.262 4.170 -0.001 0.000 0.310 89 I C 0.018 176.386 176.117 0.419 0.000 1.196 89 I CA -0.634 60.796 61.300 0.216 0.000 0.985 89 I CB 2.564 40.675 38.000 0.185 0.000 1.250 89 I HN 0.634 nan 8.210 nan 0.000 0.446 90 G N 1.912 110.958 108.800 0.410 0.000 2.749 90 G HA2 0.604 4.563 3.960 -0.001 0.000 0.300 90 G HA3 0.604 4.563 3.960 -0.001 0.000 0.300 90 G C -1.815 173.246 174.900 0.269 0.000 1.352 90 G CA -0.789 44.508 45.100 0.329 0.000 0.789 90 G HN 0.509 nan 8.290 nan 0.000 0.509 91 K N 0.691 121.215 120.400 0.207 0.000 2.318 91 K HA 0.417 4.736 4.320 -0.001 0.000 0.249 91 K C -0.747 175.925 176.600 0.120 0.000 0.942 91 K CA -0.614 55.775 56.287 0.171 0.000 0.808 91 K CB 2.469 35.069 32.500 0.168 0.000 1.189 91 K HN 0.804 nan 8.250 nan 0.000 0.428 92 D N -0.594 119.890 120.400 0.138 0.000 2.507 92 D HA 0.010 4.649 4.640 -0.001 0.000 0.280 92 D C 0.886 177.245 176.300 0.099 0.000 1.219 92 D CA -0.364 53.698 54.000 0.104 0.000 1.085 92 D CB 0.102 40.963 40.800 0.101 0.000 1.134 92 D HN 0.328 nan 8.370 nan 0.000 0.583 93 S N -1.518 114.226 115.700 0.072 0.000 2.555 93 S HA -0.061 4.408 4.470 -0.001 0.000 0.230 93 S C 1.108 175.760 174.600 0.087 0.000 0.978 93 S CA 0.139 58.377 58.200 0.064 0.000 0.934 93 S CB -0.420 62.803 63.200 0.038 0.000 0.766 93 S HN 0.509 nan 8.310 nan 0.000 0.533 94 R N 0.280 120.862 120.500 0.137 0.000 2.472 94 R HA 0.275 4.615 4.340 -0.001 0.000 0.279 94 R C -0.100 176.408 176.300 0.347 0.000 0.953 94 R CA 0.412 56.651 56.100 0.231 0.000 1.088 94 R CB -0.137 30.269 30.300 0.177 0.000 1.197 94 R HN 0.333 nan 8.270 nan 0.000 0.536 95 D N -0.251 120.288 120.400 0.233 0.000 3.059 95 D HA -0.193 4.446 4.640 -0.001 0.000 0.220 95 D C -0.751 175.633 176.300 0.139 0.000 1.169 95 D CA 0.684 54.775 54.000 0.152 0.000 0.902 95 D CB -0.930 39.913 40.800 0.072 0.000 1.116 95 D HN 0.074 nan 8.370 nan 0.000 0.417 96 F N 0.967 120.941 119.950 0.039 0.000 2.444 96 F HA 0.260 4.786 4.527 -0.001 0.000 0.331 96 F C 1.435 177.270 175.800 0.057 0.000 1.167 96 F CA -0.052 57.973 58.000 0.041 0.000 1.262 96 F CB 0.432 39.454 39.000 0.036 0.000 1.196 96 F HN -0.151 nan 8.300 nan 0.000 0.583 97 D N 2.772 123.291 120.400 0.197 0.000 2.295 97 D HA 0.318 4.957 4.640 -0.001 0.000 0.248 97 D C -0.257 176.145 176.300 0.170 0.000 1.154 97 D CA 0.134 54.224 54.000 0.150 0.000 0.857 97 D CB 0.876 41.732 40.800 0.092 0.000 1.117 97 D HN 0.413 nan 8.370 nan 0.000 0.468 98 I N -0.775 119.901 120.570 0.177 0.000 2.689 98 I HA 0.638 4.808 4.170 -0.001 0.000 0.299 98 I C -0.556 175.673 176.117 0.186 0.000 1.059 98 I CA -0.745 60.658 61.300 0.172 0.000 1.055 98 I CB 2.318 40.430 38.000 0.187 0.000 1.243 98 I HN 0.172 nan 8.210 nan 0.000 0.425 99 S N 4.070 119.841 115.700 0.118 0.000 2.549 99 S HA 0.755 5.225 4.470 -0.001 0.000 0.280 99 S C -2.888 171.671 174.600 -0.068 0.000 1.109 99 S CA -1.270 56.943 58.200 0.023 0.000 0.905 99 S CB 1.944 65.126 63.200 -0.030 0.000 1.081 99 S HN 0.670 nan 8.310 nan 0.000 0.477 100 P HA 0.337 nan 4.420 nan 0.000 0.279 100 P C -0.966 176.262 177.300 -0.121 0.000 1.282 100 P CA -0.699 62.266 63.100 -0.225 0.000 0.788 100 P CB 0.532 31.997 31.700 -0.392 0.000 1.139 101 K N -0.281 120.086 120.400 -0.055 0.000 2.326 101 K HA 0.343 4.663 4.320 -0.001 0.000 0.275 101 K C -0.521 176.073 176.600 -0.009 0.000 1.018 101 K CA -0.313 55.947 56.287 -0.045 0.000 0.962 101 K CB 0.296 32.773 32.500 -0.037 0.000 0.953 101 K HN 0.172 nan 8.250 nan 0.000 0.475 102 V N 4.082 123.961 119.914 -0.058 0.000 2.443 102 V HA 0.087 4.206 4.120 -0.001 0.000 0.293 102 V C -0.160 175.901 176.094 -0.055 0.000 1.021 102 V CA -1.010 61.264 62.300 -0.044 0.000 0.848 102 V CB 1.280 33.026 31.823 -0.128 0.000 0.998 102 V HN 0.874 nan 8.190 nan 0.000 0.424 103 N N 4.215 122.903 118.700 -0.020 0.000 2.708 103 N HA -0.245 4.495 4.740 -0.001 0.000 0.251 103 N C 1.200 176.687 175.510 -0.038 0.000 1.017 103 N CA 1.430 54.462 53.050 -0.029 0.000 0.742 103 N CB -0.777 37.694 38.487 -0.026 0.000 0.943 103 N HN 1.528 nan 8.380 nan 0.000 0.539 104 G N -1.453 107.324 108.800 -0.039 0.000 2.175 104 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 104 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 104 G C -0.347 174.526 174.900 -0.046 0.000 0.982 104 G CA 0.515 45.591 45.100 -0.039 0.000 0.641 104 G HN 0.456 nan 8.290 nan 0.000 0.527 105 E N 0.435 120.596 120.200 -0.064 0.000 2.314 105 E HA 0.302 4.651 4.350 -0.001 0.000 0.272 105 E C -0.673 175.869 176.600 -0.097 0.000 0.884 105 E CA -0.887 55.469 56.400 -0.073 0.000 0.753 105 E CB 0.987 30.641 29.700 -0.078 0.000 1.213 105 E HN 0.271 nan 8.360 nan 0.000 0.432 106 N N 1.816 120.471 118.700 -0.077 0.000 2.513 106 N HA 0.027 4.766 4.740 -0.001 0.000 0.268 106 N C 0.849 176.304 175.510 -0.091 0.000 1.180 106 N CA -0.103 52.901 53.050 -0.077 0.000 0.948 106 N CB 1.561 40.024 38.487 -0.039 0.000 1.083 106 N HN 0.313 nan 8.380 nan 0.000 0.455 107 L N 3.588 124.747 121.223 -0.106 0.000 2.127 107 L HA 0.195 4.534 4.340 -0.001 0.000 0.203 107 L C 0.360 177.215 176.870 -0.026 0.000 1.080 107 L CA 1.260 56.041 54.840 -0.097 0.000 0.768 107 L CB 0.293 42.279 42.059 -0.121 0.000 0.924 107 L HN 0.357 nan 8.230 nan 0.000 0.444 108 V N -0.391 119.522 119.914 -0.003 0.000 2.971 108 V HA 0.770 4.889 4.120 -0.001 0.000 0.309 108 V C -0.372 175.751 176.094 0.048 0.000 1.130 108 V CA 0.004 62.323 62.300 0.031 0.000 0.964 108 V CB 1.232 33.084 31.823 0.048 0.000 1.029 108 V HN 0.702 nan 8.190 nan 0.000 0.427 109 G N 3.162 111.999 108.800 0.063 0.000 2.781 109 G HA2 0.305 4.264 3.960 -0.001 0.000 0.683 109 G HA3 0.305 4.264 3.960 -0.001 0.000 0.683 109 G C -0.428 174.505 174.900 0.055 0.000 1.390 109 G CA 0.288 45.436 45.100 0.081 0.000 0.850 109 G HN 1.629 nan 8.290 nan 0.000 0.557 110 D N 0.081 120.513 120.400 0.053 0.000 2.344 110 D HA 0.524 5.164 4.640 -0.001 0.000 0.244 110 D C 0.594 176.910 176.300 0.026 0.000 1.134 110 D CA 0.534 54.551 54.000 0.028 0.000 0.930 110 D CB 0.589 nan 40.800 nan 0.000 1.175 110 D HN 0.956 nan 8.370 nan 0.000 0.437 111 D N -0.665 119.744 120.400 0.014 0.000 2.586 111 D HA 0.209 4.849 4.640 -0.001 0.000 0.234 111 D C 0.129 176.434 176.300 0.009 0.000 1.132 111 D CA 0.595 54.601 54.000 0.010 0.000 0.860 111 D CB 0.271 41.071 40.800 -0.000 0.000 1.159 111 D HN 0.570 nan 8.370 nan 0.000 0.490 112 V N 0.997 120.922 119.914 0.018 0.000 3.001 112 V HA 0.571 4.691 4.120 -0.001 0.000 0.314 112 V C -0.026 176.072 176.094 0.008 0.000 1.099 112 V CA -1.138 61.170 62.300 0.013 0.000 0.989 112 V CB 1.682 33.523 31.823 0.030 0.000 1.040 112 V HN 0.234 nan 8.190 nan 0.000 0.434 113 V N 3.731 123.646 119.914 0.002 0.000 2.521 113 V HA 0.193 4.312 4.120 -0.001 0.000 0.286 113 V C 0.679 176.777 176.094 0.006 0.000 1.034 113 V CA -0.121 62.179 62.300 0.000 0.000 1.045 113 V CB 0.559 32.387 31.823 0.008 0.000 0.974 113 V HN 0.727 nan 8.190 nan 0.000 0.480 114 L N 3.837 125.046 121.223 -0.024 0.000 2.482 114 L HA 0.320 4.659 4.340 -0.001 0.000 0.273 114 L C 1.091 177.999 176.870 0.063 0.000 1.228 114 L CA -0.084 54.740 54.840 -0.027 0.000 0.827 114 L CB 0.257 42.175 42.059 -0.234 0.000 1.099 114 L HN 0.799 nan 8.230 nan 0.000 0.494 115 A N 1.469 124.338 122.820 0.082 0.000 2.483 115 A HA 0.209 4.529 4.320 -0.001 0.000 0.238 115 A C 0.334 178.030 177.584 0.186 0.000 1.070 115 A CA -0.253 51.845 52.037 0.100 0.000 0.770 115 A CB -0.143 18.888 19.000 0.052 0.000 1.008 115 A HN 0.719 nan 8.150 nan 0.000 0.497 116 T N 1.655 116.274 114.554 0.108 0.000 2.928 116 T HA 0.428 4.778 4.350 -0.001 0.000 0.305 116 T C 1.626 176.320 174.700 -0.010 0.000 1.035 116 T CA 1.193 63.335 62.100 0.070 0.000 1.145 116 T CB 0.561 69.448 68.868 0.031 0.000 0.963 116 T HN 2.054 nan 8.240 nan 0.000 0.545 117 G N 3.253 111.975 108.800 -0.129 0.000 5.426 117 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.297 117 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.297 117 G C 0.250 174.915 174.900 -0.391 0.000 1.422 117 G CA 0.394 45.357 45.100 -0.228 0.000 0.938 117 G HN 1.599 nan 8.290 nan 0.000 0.754 118 S N -0.716 114.883 115.700 -0.167 0.000 2.607 118 S HA 0.743 5.212 4.470 -0.001 0.000 0.273 118 S C -1.158 173.485 174.600 0.072 0.000 1.148 118 S CA 0.279 58.436 58.200 -0.070 0.000 0.833 118 S CB 2.554 65.713 63.200 -0.068 0.000 1.130 118 S HN 1.438 nan 8.310 nan 0.000 0.470 119 Q N 0.597 120.437 119.800 0.067 0.000 2.285 119 Q HA 0.501 4.840 4.340 -0.001 0.000 0.269 119 Q C -2.252 173.507 176.000 -0.402 0.000 1.030 119 Q CA -0.174 55.532 55.803 -0.161 0.000 0.788 119 Q CB 1.675 30.301 28.738 -0.186 0.000 1.266 119 Q HN 0.663 nan 8.270 nan 0.000 0.438 120 D N 3.466 123.571 120.400 -0.491 0.000 2.256 120 D HA 0.362 5.001 4.640 -0.001 0.000 0.250 120 D C -0.828 174.858 176.300 -1.023 0.000 1.093 120 D CA 0.405 54.034 54.000 -0.619 0.000 0.882 120 D CB 0.472 40.958 40.800 -0.524 0.000 1.185 120 D HN 0.411 nan 8.370 nan 0.000 0.437 121 F N 1.329 120.999 119.950 -0.467 0.000 2.520 121 F HA 0.462 4.989 4.527 -0.001 0.000 0.322 121 F C -0.213 175.221 175.800 -0.610 0.000 1.103 121 F CA -1.163 56.546 58.000 -0.485 0.000 0.926 121 F CB 1.271 40.139 39.000 -0.220 0.000 1.154 121 F HN 0.101 nan 8.300 nan 0.000 0.453 122 F N 1.841 121.917 119.950 0.211 0.000 2.436 122 F HA 0.574 5.100 4.527 -0.001 0.000 0.340 122 F C -0.264 175.603 175.800 0.112 0.000 1.113 122 F CA -1.345 56.738 58.000 0.139 0.000 1.022 122 F CB 1.147 40.203 39.000 0.093 0.000 1.128 122 F HN -0.005 nan 8.300 nan 0.000 0.466 123 V N 4.581 124.656 119.914 0.267 0.000 2.432 123 V HA 0.419 4.538 4.120 -0.001 0.000 0.271 123 V C 0.095 176.307 176.094 0.196 0.000 1.046 123 V CA -0.637 61.780 62.300 0.195 0.000 0.945 123 V CB 0.446 32.403 31.823 0.222 0.000 0.992 123 V HN 0.636 nan 8.190 nan 0.000 0.471 124 R N 2.897 123.497 120.500 0.167 0.000 2.534 124 R HA 0.435 4.774 4.340 -0.001 0.000 0.301 124 R C 0.010 176.390 176.300 0.133 0.000 0.961 124 R CA -0.430 55.749 56.100 0.131 0.000 0.871 124 R CB 2.213 32.583 30.300 0.117 0.000 1.170 124 R HN 0.830 nan 8.270 nan 0.000 0.446 125 S N 2.864 118.622 115.700 0.097 0.000 2.549 125 S HA 0.128 4.598 4.470 -0.001 0.000 0.286 125 S C 1.189 175.840 174.600 0.084 0.000 1.314 125 S CA -0.439 57.826 58.200 0.107 0.000 1.062 125 S CB 0.623 63.806 63.200 -0.028 0.000 0.865 125 S HN 0.455 nan 8.310 nan 0.000 0.498 126 I N 2.372 123.008 120.570 0.110 0.000 3.700 126 I HA 0.430 4.599 4.170 -0.001 0.000 0.232 126 I C 1.550 177.673 176.117 0.010 0.000 1.033 126 I CA 1.329 62.658 61.300 0.047 0.000 1.525 126 I CB -0.913 37.086 38.000 -0.002 0.000 1.411 126 I HN 0.922 nan 8.210 nan 0.000 0.458 127 G N -0.220 108.593 108.800 0.022 0.000 2.635 127 G HA2 0.374 4.334 3.960 -0.001 0.000 0.194 127 G HA3 0.374 4.334 3.960 -0.001 0.000 0.194 127 G C -1.355 173.583 174.900 0.063 0.000 1.198 127 G CA 0.496 45.598 45.100 0.003 0.000 0.972 127 G HN 0.307 nan 8.290 nan 0.000 0.520 128 S N -0.500 115.225 115.700 0.043 0.000 2.385 128 S HA 0.346 4.815 4.470 -0.001 0.000 0.191 128 S C 0.483 175.113 174.600 0.050 0.000 1.196 128 S CA -0.099 58.153 58.200 0.087 0.000 1.178 128 S CB 1.494 64.784 63.200 0.149 0.000 1.258 128 S HN 0.699 nan 8.310 nan 0.000 0.430 129 K N 1.901 122.313 120.400 0.020 0.000 2.374 129 K HA -0.176 4.143 4.320 -0.001 0.000 0.202 129 K C 1.768 178.383 176.600 0.026 0.000 1.044 129 K CA 1.827 58.119 56.287 0.008 0.000 0.933 129 K CB -0.611 31.882 32.500 -0.011 0.000 0.745 129 K HN 0.820 nan 8.250 nan 0.000 0.474 130 G N -0.687 108.143 108.800 0.050 0.000 2.616 130 G HA2 0.055 4.014 3.960 -0.001 0.000 0.215 130 G HA3 0.055 4.014 3.960 -0.001 0.000 0.215 130 G C 0.963 175.900 174.900 0.061 0.000 1.284 130 G CA 1.167 46.304 45.100 0.063 0.000 0.823 130 G HN 0.523 nan 8.290 nan 0.000 0.569 131 G N -0.814 108.033 108.800 0.078 0.000 3.154 131 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.114 131 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.114 131 G C 0.129 175.070 174.900 0.067 0.000 2.421 131 G CA 0.264 45.399 45.100 0.058 0.000 1.271 131 G HN 0.538 nan 8.290 nan 0.000 0.371 132 K N 1.960 122.420 120.400 0.100 0.000 2.244 132 K HA 0.623 4.943 4.320 -0.001 0.000 0.263 132 K C -0.006 176.617 176.600 0.039 0.000 1.103 132 K CA -0.340 55.986 56.287 0.065 0.000 0.966 132 K CB -0.047 32.488 32.500 0.058 0.000 1.429 132 K HN 0.277 nan 8.250 nan 0.000 0.434 133 L N 3.257 124.481 121.223 0.002 0.000 2.380 133 L HA 0.322 4.661 4.340 -0.001 0.000 0.273 133 L C 0.660 177.449 176.870 -0.134 0.000 1.138 133 L CA -0.538 54.294 54.840 -0.014 0.000 0.832 133 L CB 1.159 43.222 42.059 0.006 0.000 1.124 133 L HN 0.607 nan 8.230 nan 0.000 0.454 137 K N 0.348 120.824 120.400 0.125 0.000 2.466 137 K HA 0.090 4.409 4.320 -0.001 0.000 0.278 137 K C -1.203 175.475 176.600 0.131 0.000 1.048 137 K CA 0.604 56.984 56.287 0.155 0.000 1.088 137 K CB 0.230 32.785 32.500 0.092 0.000 0.884 137 K HN 0.414 nan 8.250 nan 0.000 0.478 138 Y N 0.610 121.023 120.300 0.188 0.000 2.393 138 Y HA 0.188 4.737 4.550 -0.001 0.000 0.341 138 Y C 0.760 176.832 175.900 0.286 0.000 0.988 138 Y CA -0.535 57.714 58.100 0.248 0.000 1.078 138 Y CB 2.034 40.714 38.460 0.367 0.000 1.203 138 Y HN 0.593 nan 8.280 nan 0.000 0.453 139 T N -0.668 114.087 114.554 0.335 0.000 2.908 139 T HA 0.663 5.012 4.350 -0.001 0.000 0.290 139 T C -1.339 173.371 174.700 0.017 0.000 1.034 139 T CA -0.772 61.465 62.100 0.227 0.000 1.010 139 T CB 2.443 71.364 68.868 0.089 0.000 1.068 139 T HN 0.429 nan 8.240 nan 0.000 0.481 140 D N -0.103 120.199 120.400 -0.162 0.000 2.661 140 D HA 0.634 5.273 4.640 -0.001 0.000 0.228 140 D C -1.400 174.770 176.300 -0.218 0.000 1.183 140 D CA -0.497 53.255 54.000 -0.414 0.000 0.844 140 D CB 2.284 42.448 40.800 -1.061 0.000 1.555 140 D HN 0.943 nan 8.370 nan 0.000 0.453 141 A N 2.013 124.723 122.820 -0.184 0.000 2.323 141 A HA 0.603 4.922 4.320 -0.001 0.000 0.305 141 A C -1.086 176.428 177.584 -0.116 0.000 1.275 141 A CA -0.541 51.427 52.037 -0.114 0.000 0.804 141 A CB 0.668 19.623 19.000 -0.075 0.000 1.152 141 A HN 0.276 nan 8.150 nan 0.000 0.487 142 V N 2.573 122.427 119.914 -0.099 0.000 2.417 142 V HA 0.430 4.549 4.120 -0.001 0.000 0.291 142 V C 0.272 176.335 176.094 -0.052 0.000 1.024 142 V CA -0.367 61.894 62.300 -0.066 0.000 0.861 142 V CB 1.715 33.523 31.823 -0.025 0.000 0.985 142 V HN 0.836 nan 8.190 nan 0.000 0.436 143 T N 4.616 119.132 114.554 -0.064 0.000 2.771 143 T HA 0.423 4.773 4.350 -0.001 0.000 0.291 143 T C -0.082 174.513 174.700 -0.173 0.000 0.954 143 T CA -0.249 61.793 62.100 -0.096 0.000 1.045 143 T CB 1.184 70.003 68.868 -0.082 0.000 0.917 143 T HN 0.392 nan 8.240 nan 0.000 0.484 144 V N 4.684 124.445 119.914 -0.256 0.000 2.318 144 V HA 0.308 4.428 4.120 -0.001 0.000 0.271 144 V C 0.542 176.446 176.094 -0.316 0.000 1.030 144 V CA -0.719 61.285 62.300 -0.493 0.000 0.844 144 V CB 0.806 32.270 31.823 -0.597 0.000 1.015 144 V HN 0.911 nan 8.190 nan 0.000 0.460 145 T N 4.820 119.203 114.554 -0.285 0.000 2.799 145 T HA 0.564 4.913 4.350 -0.001 0.000 0.286 145 T C -0.169 174.429 174.700 -0.170 0.000 0.973 145 T CA -0.286 61.709 62.100 -0.175 0.000 1.035 145 T CB 1.541 70.333 68.868 -0.126 0.000 0.932 145 T HN 0.365 nan 8.240 nan 0.000 0.469 146 V N 3.203 123.049 119.914 -0.114 0.000 2.444 146 V HA 0.357 4.476 4.120 -0.001 0.000 0.294 146 V C 0.095 176.156 176.094 -0.054 0.000 1.022 146 V CA -0.833 61.416 62.300 -0.084 0.000 0.850 146 V CB 1.884 33.677 31.823 -0.050 0.000 0.992 146 V HN 0.915 nan 8.190 nan 0.000 0.426 147 S N 4.952 120.621 115.700 -0.051 0.000 2.592 147 S HA 0.297 4.766 4.470 -0.001 0.000 0.305 147 S C 0.283 174.869 174.600 -0.023 0.000 1.118 147 S CA -0.568 57.610 58.200 -0.035 0.000 1.075 147 S CB -0.356 62.821 63.200 -0.037 0.000 1.107 147 S HN 0.734 nan 8.310 nan 0.000 0.503 148 N N 3.271 121.964 118.700 -0.011 0.000 2.492 148 N HA 0.032 4.771 4.740 -0.001 0.000 0.262 148 N C 0.575 176.086 175.510 0.001 0.000 1.202 148 N CA 0.146 53.198 53.050 0.003 0.000 0.926 148 N CB 0.563 39.060 38.487 0.016 0.000 1.078 148 N HN 0.616 nan 8.380 nan 0.000 0.454 149 Q N 0.000 119.804 119.800 0.006 0.000 2.315 149 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 149 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 149 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481