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 1hl5_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA 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 0.000 177.617 177.584 0.056 0.000 1.274 1 A CA 0.000 52.067 52.037 0.049 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 T N 0.955 115.549 114.554 0.067 0.000 2.888 2 T HA 0.766 5.116 4.350 -0.000 0.000 0.284 2 T C -0.539 174.219 174.700 0.097 0.000 1.017 2 T CA -0.341 61.800 62.100 0.067 0.000 1.022 2 T CB 0.808 69.708 68.868 0.052 0.000 1.013 2 T HN 0.676 nan 8.240 nan 0.000 0.465 3 K N 1.493 121.947 120.400 0.090 0.000 2.426 3 K HA 0.815 5.135 4.320 -0.000 0.000 0.251 3 K C -1.230 175.424 176.600 0.091 0.000 0.941 3 K CA -1.117 55.242 56.287 0.121 0.000 0.808 3 K CB 2.413 34.985 32.500 0.121 0.000 1.265 3 K HN 0.795 nan 8.250 nan 0.000 0.432 4 A N 1.048 123.944 122.820 0.127 0.000 2.587 4 A HA 0.796 5.116 4.320 -0.000 0.000 0.293 4 A C -1.748 175.940 177.584 0.172 0.000 1.087 4 A CA -0.709 51.381 52.037 0.089 0.000 0.692 4 A CB 2.026 21.010 19.000 -0.027 0.000 1.291 4 A HN 0.398 nan 8.150 nan 0.000 0.407 5 V N -0.369 119.614 119.914 0.115 0.000 3.114 5 V HA 0.739 4.859 4.120 -0.000 0.000 0.308 5 V C -1.348 174.813 176.094 0.111 0.000 1.168 5 V CA -0.277 62.093 62.300 0.117 0.000 1.015 5 V CB 1.904 33.729 31.823 0.002 0.000 1.050 5 V HN 1.771 nan 8.190 nan 0.000 0.433 6 C N 4.661 124.037 119.300 0.127 0.000 2.686 6 C HA 0.800 5.260 4.460 -0.000 0.000 0.318 6 C C -1.005 174.007 174.990 0.038 0.000 1.160 6 C CA -0.298 58.776 59.018 0.093 0.000 1.396 6 C CB 1.034 28.887 27.740 0.189 0.000 1.924 6 C HN 0.806 nan 8.230 nan 0.000 0.471 7 V N 6.944 126.865 119.914 0.012 0.000 2.328 7 V HA 0.403 4.523 4.120 -0.000 0.000 0.278 7 V C -0.414 175.677 176.094 -0.005 0.000 1.021 7 V CA -0.429 61.869 62.300 -0.004 0.000 0.838 7 V CB 1.070 32.886 31.823 -0.012 0.000 0.999 7 V HN 0.670 nan 8.190 nan 0.000 0.447 8 L N 6.223 127.445 121.223 -0.003 0.000 2.281 8 L HA 0.511 4.851 4.340 -0.000 0.000 0.285 8 L C 0.237 177.095 176.870 -0.020 0.000 1.074 8 L CA 0.350 55.185 54.840 -0.008 0.000 0.817 8 L CB 0.515 42.578 42.059 0.007 0.000 1.168 8 L HN 0.572 nan 8.230 nan 0.000 0.434 9 K N 1.431 121.814 120.400 -0.027 0.000 2.502 9 K HA 0.834 5.154 4.320 -0.000 0.000 0.257 9 K C -0.350 176.228 176.600 -0.036 0.000 0.938 9 K CA -0.745 55.525 56.287 -0.029 0.000 0.819 9 K CB 2.715 35.200 32.500 -0.024 0.000 1.333 9 K HN 0.731 nan 8.250 nan 0.000 0.434 10 G N 0.119 108.899 108.800 -0.033 0.000 2.870 10 G HA2 0.161 4.121 3.960 -0.000 0.000 0.299 10 G HA3 0.161 4.121 3.960 -0.000 0.000 0.299 10 G C -0.620 174.265 174.900 -0.026 0.000 1.324 10 G CA -0.439 44.639 45.100 -0.035 0.000 0.808 10 G HN 0.505 nan 8.290 nan 0.000 0.535 11 D N -0.367 120.019 120.400 -0.023 0.000 2.355 11 D HA 0.163 4.803 4.640 -0.000 0.000 0.218 11 D C 1.407 177.699 176.300 -0.013 0.000 1.004 11 D CA 0.959 54.950 54.000 -0.015 0.000 0.880 11 D CB 0.588 41.381 40.800 -0.011 0.000 0.911 11 D HN 0.432 nan 8.370 nan 0.000 0.528 12 G N 0.612 109.402 108.800 -0.017 0.000 2.990 12 G HA2 0.365 4.325 3.960 -0.000 0.000 0.208 12 G HA3 0.365 4.325 3.960 -0.000 0.000 0.208 12 G C -1.775 173.114 174.900 -0.018 0.000 1.334 12 G CA -0.629 44.462 45.100 -0.015 0.000 1.024 12 G HN -0.117 nan 8.290 nan 0.000 0.574 13 P HA 0.159 nan 4.420 nan 0.000 0.236 13 P C 0.196 177.478 177.300 -0.030 0.000 1.177 13 P CA -0.080 63.008 63.100 -0.021 0.000 0.773 13 P CB 0.188 31.878 31.700 -0.017 0.000 0.878 14 V N 2.621 122.512 119.914 -0.039 0.000 2.521 14 V HA 0.147 4.267 4.120 -0.000 0.000 0.286 14 V C 0.443 176.511 176.094 -0.042 0.000 1.034 14 V CA 0.313 62.582 62.300 -0.052 0.000 1.045 14 V CB -0.335 31.446 31.823 -0.071 0.000 0.974 14 V HN 0.271 nan 8.190 nan 0.000 0.480 15 Q N 3.881 123.657 119.800 -0.040 0.000 2.426 15 Q HA 0.794 5.134 4.340 -0.000 0.000 0.278 15 Q C -0.615 175.367 176.000 -0.031 0.000 1.007 15 Q CA -0.780 55.005 55.803 -0.031 0.000 0.850 15 Q CB 2.554 31.277 28.738 -0.026 0.000 1.427 15 Q HN 0.792 nan 8.270 nan 0.000 0.391 16 G N 0.873 109.659 108.800 -0.024 0.000 2.550 16 G HA2 0.619 4.579 3.960 -0.000 0.000 0.293 16 G HA3 0.619 4.579 3.960 -0.000 0.000 0.293 16 G C -1.763 173.121 174.900 -0.026 0.000 1.402 16 G CA -0.849 44.235 45.100 -0.027 0.000 0.784 16 G HN 0.565 nan 8.290 nan 0.000 0.482 17 I N 0.610 121.152 120.570 -0.046 0.000 2.533 17 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 17 I C -0.987 175.057 176.117 -0.121 0.000 1.056 17 I CA -0.813 60.447 61.300 -0.067 0.000 1.057 17 I CB 2.182 40.135 38.000 -0.078 0.000 1.240 17 I HN 0.140 nan 8.210 nan 0.000 0.423 18 I N 4.941 125.439 120.570 -0.121 0.000 2.418 18 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 18 I C -0.535 175.341 176.117 -0.402 0.000 1.008 18 I CA -0.698 60.450 61.300 -0.253 0.000 1.104 18 I CB 1.491 39.430 38.000 -0.101 0.000 1.264 18 I HN 0.577 nan 8.210 nan 0.000 0.438 19 N N 5.857 124.080 118.700 -0.795 0.000 2.487 19 N HA 0.651 5.391 4.740 -0.000 0.000 0.292 19 N C -1.261 173.697 175.510 -0.920 0.000 1.108 19 N CA -0.237 52.259 53.050 -0.924 0.000 0.956 19 N CB 1.337 38.797 38.487 -1.711 0.000 1.176 19 N HN 0.234 nan 8.380 nan 0.000 0.484 20 F N 0.145 119.932 119.950 -0.273 0.000 2.529 20 F HA 0.435 4.962 4.527 -0.000 0.000 0.320 20 F C 0.134 176.031 175.800 0.162 0.000 1.118 20 F CA -0.708 57.305 58.000 0.021 0.000 0.915 20 F CB 1.899 40.913 39.000 0.023 0.000 1.161 20 F HN 0.326 nan 8.300 nan 0.000 0.445 21 E N 2.383 122.873 120.200 0.483 0.000 2.292 21 E HA 0.335 4.684 4.350 -0.000 0.000 0.272 21 E C -1.775 174.977 176.600 0.254 0.000 0.881 21 E CA -0.722 55.900 56.400 0.371 0.000 0.754 21 E CB 2.248 32.210 29.700 0.437 0.000 1.201 21 E HN 0.727 nan 8.360 nan 0.000 0.425 22 Q N 3.725 123.633 119.800 0.179 0.000 2.292 22 Q HA 0.280 4.620 4.340 -0.000 0.000 0.270 22 Q C -0.059 175.996 176.000 0.092 0.000 1.024 22 Q CA -0.419 55.462 55.803 0.129 0.000 0.768 22 Q CB 1.359 30.169 28.738 0.119 0.000 1.250 22 Q HN 0.519 nan 8.270 nan 0.000 0.447 23 K N 1.484 121.927 120.400 0.071 0.000 2.137 23 K HA 0.091 4.411 4.320 -0.000 0.000 0.202 23 K C 0.129 176.754 176.600 0.042 0.000 1.052 23 K CA 0.745 57.062 56.287 0.051 0.000 0.961 23 K CB 0.485 33.006 32.500 0.035 0.000 0.741 23 K HN 0.483 nan 8.250 nan 0.000 0.452 24 E N 0.352 120.578 120.200 0.043 0.000 2.369 24 E HA 0.185 4.535 4.350 -0.000 0.000 0.270 24 E C -1.230 175.392 176.600 0.036 0.000 0.909 24 E CA -0.474 55.946 56.400 0.034 0.000 0.775 24 E CB 2.162 31.878 29.700 0.027 0.000 1.270 24 E HN -0.163 nan 8.360 nan 0.000 0.445 25 S N 1.172 116.889 115.700 0.028 0.000 2.549 25 S HA 0.004 4.474 4.470 -0.000 0.000 0.286 25 S C 0.947 175.561 174.600 0.023 0.000 1.314 25 S CA 0.404 58.619 58.200 0.025 0.000 1.062 25 S CB -0.172 63.038 63.200 0.016 0.000 0.865 25 S HN 0.643 nan 8.310 nan 0.000 0.498 26 N N 0.807 119.522 118.700 0.025 0.000 2.857 26 N HA -0.163 4.577 4.740 -0.000 0.000 0.242 26 N C 0.493 176.025 175.510 0.037 0.000 0.983 26 N CA 0.820 53.884 53.050 0.023 0.000 0.934 26 N CB -1.202 37.288 38.487 0.006 0.000 1.115 26 N HN 0.731 nan 8.380 nan 0.000 0.593 27 G N 0.787 109.613 108.800 0.043 0.000 2.616 27 G HA2 0.432 4.392 3.960 -0.000 0.000 0.268 27 G HA3 0.432 4.392 3.960 -0.000 0.000 0.268 27 G C -2.453 172.486 174.900 0.064 0.000 1.213 27 G CA -0.483 44.645 45.100 0.047 0.000 0.926 27 G HN -0.003 nan 8.290 nan 0.000 0.523 28 P HA 0.265 nan 4.420 nan 0.000 0.272 28 P C -0.559 176.804 177.300 0.105 0.000 1.223 28 P CA -0.373 62.774 63.100 0.079 0.000 0.784 28 P CB 1.155 32.892 31.700 0.060 0.000 0.923 29 V N 3.533 123.530 119.914 0.137 0.000 2.384 29 V HA 0.227 4.347 4.120 -0.000 0.000 0.287 29 V C 0.409 176.624 176.094 0.203 0.000 1.020 29 V CA -0.614 61.801 62.300 0.191 0.000 0.850 29 V CB 1.044 33.013 31.823 0.243 0.000 0.987 29 V HN 0.413 nan 8.190 nan 0.000 0.436 30 K N 3.639 124.170 120.400 0.217 0.000 2.312 30 K HA 0.485 4.805 4.320 -0.000 0.000 0.287 30 K C -0.850 175.955 176.600 0.341 0.000 1.062 30 K CA -0.285 56.139 56.287 0.228 0.000 0.934 30 K CB 1.495 34.075 32.500 0.134 0.000 1.027 30 K HN 0.453 nan 8.250 nan 0.000 0.478 31 V N 4.818 124.869 119.914 0.228 0.000 2.350 31 V HA 0.417 4.537 4.120 -0.000 0.000 0.285 31 V C -0.835 175.340 176.094 0.136 0.000 1.014 31 V CA -0.792 61.509 62.300 0.001 0.000 0.831 31 V CB -0.018 31.783 31.823 -0.035 0.000 1.000 31 V HN 0.871 nan 8.190 nan 0.000 0.433 32 W N 3.970 125.129 121.300 -0.234 0.000 3.167 32 W HA 0.937 5.597 4.660 -0.000 0.000 0.324 32 W C -0.108 176.326 176.519 -0.143 0.000 1.230 32 W CA -0.060 57.193 57.345 -0.154 0.000 1.184 32 W CB 1.556 30.958 29.460 -0.098 0.000 1.414 32 W HN 0.894 nan 8.180 nan 0.000 0.551 33 G N 0.617 109.351 108.800 -0.110 0.000 2.367 33 G HA2 0.445 4.405 3.960 -0.000 0.000 0.272 33 G HA3 0.445 4.405 3.960 -0.000 0.000 0.272 33 G C -1.596 173.259 174.900 -0.074 0.000 1.271 33 G CA -0.210 44.782 45.100 -0.180 0.000 0.893 33 G HN 1.150 nan 8.290 nan 0.000 0.485 34 S N -1.021 114.630 115.700 -0.082 0.000 2.536 34 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 34 S C -1.326 173.237 174.600 -0.062 0.000 1.134 34 S CA -0.664 57.499 58.200 -0.062 0.000 0.897 34 S CB 1.141 64.320 63.200 -0.035 0.000 1.094 34 S HN 0.789 nan 8.310 nan 0.000 0.473 35 I N 4.164 124.693 120.570 -0.068 0.000 2.498 35 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 35 I C -0.322 175.757 176.117 -0.063 0.000 1.032 35 I CA -0.790 60.473 61.300 -0.061 0.000 1.073 35 I CB 2.206 40.166 38.000 -0.067 0.000 1.251 35 I HN 0.663 nan 8.210 nan 0.000 0.426 36 K N 2.891 123.259 120.400 -0.054 0.000 2.306 36 K HA 0.854 5.174 4.320 -0.000 0.000 0.236 36 K C 0.581 177.147 176.600 -0.057 0.000 1.013 36 K CA -0.528 55.730 56.287 -0.049 0.000 0.857 36 K CB 1.844 34.323 32.500 -0.034 0.000 1.214 36 K HN 0.743 nan 8.250 nan 0.000 0.449 37 G N 0.053 108.824 108.800 -0.048 0.000 2.141 37 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 37 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 37 G C -0.264 174.597 174.900 -0.066 0.000 0.982 37 G CA 0.226 45.299 45.100 -0.046 0.000 0.662 37 G HN 0.353 nan 8.290 nan 0.000 0.527 38 L N 1.227 122.393 121.223 -0.095 0.000 2.375 38 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 38 L C 1.401 178.260 176.870 -0.020 0.000 1.058 38 L CA -0.397 54.347 54.840 -0.160 0.000 0.803 38 L CB 1.280 43.129 42.059 -0.349 0.000 1.212 38 L HN 0.314 nan 8.230 nan 0.000 0.451 39 T N -2.029 112.578 114.554 0.089 0.000 2.913 39 T HA 0.139 4.489 4.350 -0.000 0.000 0.297 39 T C -0.017 174.823 174.700 0.234 0.000 1.029 39 T CA -0.789 61.409 62.100 0.163 0.000 1.104 39 T CB 1.052 70.025 68.868 0.175 0.000 0.964 39 T HN 0.620 nan 8.240 nan 0.000 0.532 40 E N 1.039 121.310 120.200 0.118 0.000 2.529 40 E HA 0.386 4.736 4.350 -0.000 0.000 0.259 40 E C 0.718 177.364 176.600 0.076 0.000 0.966 40 E CA 0.849 57.302 56.400 0.089 0.000 0.937 40 E CB -0.489 29.238 29.700 0.044 0.000 0.923 40 E HN 1.116 nan 8.360 nan 0.000 0.468 41 G N 2.332 111.169 108.800 0.061 0.000 2.316 41 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.349 41 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.349 41 G C -1.571 173.293 174.900 -0.061 0.000 1.274 41 G CA -0.796 44.289 45.100 -0.025 0.000 1.018 41 G HN 0.440 nan 8.290 nan 0.000 0.486 42 L N 1.745 122.876 121.223 -0.152 0.000 2.397 42 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 42 L C 0.344 177.013 176.870 -0.335 0.000 1.148 42 L CA -0.229 54.533 54.840 -0.130 0.000 0.825 42 L CB 0.697 42.715 42.059 -0.068 0.000 1.117 42 L HN 0.609 nan 8.230 nan 0.000 0.456 43 H N 1.573 120.666 119.070 0.039 0.000 2.759 43 H HA 0.315 4.871 4.556 -0.000 0.000 0.354 43 H C 0.091 175.481 175.328 0.104 0.000 1.074 43 H CA -0.737 55.357 56.048 0.076 0.000 1.226 43 H CB 1.801 31.602 29.762 0.066 0.000 1.648 43 H HN 0.732 nan 8.280 nan 0.000 0.529 44 G N 1.750 110.692 108.800 0.237 0.000 2.321 44 G HA2 0.101 4.061 3.960 -0.000 0.000 0.237 44 G HA3 0.101 4.061 3.960 -0.000 0.000 0.237 44 G C -0.843 174.091 174.900 0.058 0.000 1.282 44 G CA 0.219 45.385 45.100 0.109 0.000 0.886 44 G HN 0.389 nan 8.290 nan 0.000 0.528 45 F N 3.044 122.709 119.950 -0.475 0.000 2.771 45 F HA 0.449 4.976 4.527 -0.000 0.000 0.365 45 F C -0.253 175.338 175.800 -0.349 0.000 1.169 45 F CA -0.946 56.880 58.000 -0.289 0.000 1.093 45 F CB 0.974 39.927 39.000 -0.077 0.000 1.363 45 F HN 0.637 nan 8.300 nan 0.000 0.496 46 H N 2.158 121.163 119.070 -0.107 0.000 2.865 46 H HA 0.668 5.224 4.556 -0.000 0.000 0.372 46 H C -1.209 174.043 175.328 -0.127 0.000 1.173 46 H CA -1.456 54.490 56.048 -0.171 0.000 1.147 46 H CB 2.007 31.533 29.762 -0.393 0.000 1.805 46 H HN 0.133 nan 8.280 nan 0.000 0.553 47 V N 2.903 122.837 119.914 0.032 0.000 2.348 47 V HA 0.089 4.209 4.120 -0.000 0.000 0.270 47 V C 0.155 176.302 176.094 0.088 0.000 1.037 47 V CA -0.312 62.013 62.300 0.042 0.000 0.872 47 V CB -0.057 31.780 31.823 0.025 0.000 1.002 47 V HN 0.721 nan 8.190 nan 0.000 0.464 48 H N 2.818 121.884 119.070 -0.006 0.000 2.508 48 H HA 0.191 4.747 4.556 -0.000 0.000 0.358 48 H C 0.930 176.194 175.328 -0.108 0.000 1.212 48 H CA -0.292 55.768 56.048 0.020 0.000 1.356 48 H CB 1.981 31.780 29.762 0.063 0.000 1.525 48 H HN 0.713 nan 8.280 nan 0.000 0.578 49 E N 1.582 121.705 120.200 -0.129 0.000 2.051 49 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 49 E C -0.445 175.816 176.600 -0.566 0.000 0.991 49 E CA 1.058 57.182 56.400 -0.459 0.000 0.799 49 E CB 0.240 29.445 29.700 -0.826 0.000 0.748 49 E HN 0.251 nan 8.360 nan 0.000 0.449 50 F N -0.758 119.205 119.950 0.022 0.000 2.443 50 F HA 0.418 4.945 4.527 -0.000 0.000 0.335 50 F C 0.986 176.766 175.800 -0.033 0.000 1.104 50 F CA -0.823 57.166 58.000 -0.019 0.000 1.013 50 F CB 1.675 40.675 39.000 0.001 0.000 1.136 50 F HN -0.131 nan 8.300 nan 0.000 0.470 51 G N 0.965 109.841 108.800 0.126 0.000 3.530 51 G HA2 0.042 4.002 3.960 -0.000 0.000 0.269 51 G HA3 0.042 4.002 3.960 -0.000 0.000 0.269 51 G C -0.637 174.291 174.900 0.047 0.000 1.314 51 G CA -0.107 45.016 45.100 0.038 0.000 1.441 51 G HN 0.507 nan 8.290 nan 0.000 0.595 52 D N 0.227 120.680 120.400 0.088 0.000 2.392 52 D HA 0.150 4.790 4.640 -0.000 0.000 0.228 52 D C 0.148 176.468 176.300 0.032 0.000 1.074 52 D CA -0.651 53.377 54.000 0.048 0.000 0.838 52 D CB 1.133 41.958 40.800 0.041 0.000 1.067 52 D HN 0.064 nan 8.370 nan 0.000 0.511 53 N N 1.760 120.463 118.700 0.007 0.000 2.234 53 N HA -0.015 4.725 4.740 -0.000 0.000 0.227 53 N C 1.271 176.776 175.510 -0.008 0.000 1.151 53 N CA 0.227 53.275 53.050 -0.004 0.000 0.865 53 N CB 0.415 38.894 38.487 -0.013 0.000 1.066 53 N HN 0.369 nan 8.380 nan 0.000 0.515 54 T N -2.863 111.686 114.554 -0.008 0.000 2.737 54 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 54 T C 1.274 175.968 174.700 -0.010 0.000 1.040 54 T CA 1.313 63.406 62.100 -0.012 0.000 1.142 54 T CB -0.232 68.625 68.868 -0.018 0.000 0.861 54 T HN 0.166 nan 8.240 nan 0.000 0.456 55 A N 0.789 123.605 122.820 -0.006 0.000 2.701 55 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 55 A C 1.175 178.756 177.584 -0.005 0.000 1.197 55 A CA 0.128 52.162 52.037 -0.005 0.000 0.963 55 A CB -0.748 18.252 19.000 -0.001 0.000 1.175 55 A HN 1.251 nan 8.150 nan 0.000 0.531 56 G N -1.153 107.641 108.800 -0.010 0.000 2.584 56 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.229 56 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.229 56 G C 0.917 175.804 174.900 -0.022 0.000 1.320 56 G CA -0.246 44.843 45.100 -0.017 0.000 0.891 56 G HN 0.702 nan 8.290 nan 0.000 0.573 57 c N 0.202 118.778 118.600 -0.040 0.000 2.419 57 c HA 0.052 4.622 4.570 -0.000 0.000 0.281 57 c C 3.175 177.237 174.090 -0.047 0.000 1.336 57 c CA 2.004 58.291 56.329 -0.070 0.000 1.770 57 c CB -1.657 40.785 42.510 -0.114 0.000 1.929 57 c HN 0.868 nan 8.230 nan 0.000 0.509 58 T N 1.627 116.174 114.554 -0.013 0.000 2.720 58 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 58 T C 1.855 176.587 174.700 0.053 0.000 1.037 58 T CA 2.073 64.186 62.100 0.022 0.000 1.144 58 T CB -0.410 68.472 68.868 0.023 0.000 0.864 58 T HN 0.780 nan 8.240 nan 0.000 0.444 59 S N 1.490 117.216 115.700 0.044 0.000 2.603 59 S HA 0.231 4.701 4.470 -0.000 0.000 0.229 59 S C 2.101 176.786 174.600 0.143 0.000 0.972 59 S CA 0.470 58.712 58.200 0.070 0.000 0.935 59 S CB -0.393 62.825 63.200 0.030 0.000 0.769 59 S HN 0.509 nan 8.310 nan 0.000 0.536 60 A N 1.437 124.332 122.820 0.125 0.000 2.168 60 A HA 0.483 4.803 4.320 -0.000 0.000 0.215 60 A C 1.608 179.365 177.584 0.289 0.000 1.152 60 A CA 0.668 52.807 52.037 0.170 0.000 0.716 60 A CB -1.302 17.714 19.000 0.027 0.000 0.794 60 A HN 1.371 nan 8.150 nan 0.000 0.465 61 G N -0.762 108.225 108.800 0.312 0.000 2.645 61 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.239 61 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.239 61 G C -2.457 172.606 174.900 0.271 0.000 1.331 61 G CA -0.135 45.153 45.100 0.313 0.000 0.890 61 G HN 0.519 nan 8.290 nan 0.000 0.572 62 P HA 0.323 nan 4.420 nan 0.000 0.306 62 P C -0.178 177.025 177.300 -0.163 0.000 1.309 62 P CA -0.579 62.507 63.100 -0.023 0.000 0.759 62 P CB 0.374 31.993 31.700 -0.134 0.000 1.314 63 H N -1.107 117.666 119.070 -0.495 0.000 2.897 63 H HA 0.019 4.575 4.556 -0.000 0.000 0.347 63 H C 0.023 175.168 175.328 -0.305 0.000 1.068 63 H CA -0.612 55.131 56.048 -0.508 0.000 1.426 63 H CB -0.070 29.459 29.762 -0.388 0.000 1.410 63 H HN 0.264 nan 8.280 nan 0.000 0.597 64 F N 3.690 123.513 119.950 -0.212 0.000 2.571 64 F HA -0.047 4.480 4.527 -0.000 0.000 0.390 64 F C 0.227 175.908 175.800 -0.198 0.000 1.043 64 F CA -0.379 57.494 58.000 -0.211 0.000 1.164 64 F CB -0.247 38.657 39.000 -0.160 0.000 1.049 64 F HN 0.492 nan 8.300 nan 0.000 0.552 65 N N 8.059 126.471 118.700 -0.480 0.000 2.711 65 N HA 0.311 5.051 4.740 -0.000 0.000 0.263 65 N C -2.137 173.119 175.510 -0.423 0.000 1.667 65 N CA -1.507 51.255 53.050 -0.480 0.000 0.785 65 N CB 0.617 38.838 38.487 -0.443 0.000 1.231 65 N HN 0.246 nan 8.380 nan 0.000 0.503 66 P HA -0.045 nan 4.420 nan 0.000 0.223 66 P C 0.820 178.019 177.300 -0.169 0.000 1.151 66 P CA 0.724 63.633 63.100 -0.318 0.000 0.787 66 P CB 0.603 32.095 31.700 -0.346 0.000 0.788 67 L N -1.003 120.106 121.223 -0.189 0.000 2.607 67 L HA 0.151 4.491 4.340 -0.000 0.000 0.228 67 L C 0.422 177.256 176.870 -0.061 0.000 1.123 67 L CA -0.057 54.733 54.840 -0.085 0.000 0.890 67 L CB -0.565 41.453 42.059 -0.068 0.000 1.103 67 L HN -0.174 nan 8.230 nan 0.000 0.468 68 S N 0.995 116.647 115.700 -0.081 0.000 3.608 68 S HA -0.169 4.301 4.470 -0.000 0.000 0.382 68 S C 0.394 174.992 174.600 -0.003 0.000 0.945 68 S CA 0.658 58.831 58.200 -0.046 0.000 1.256 68 S CB -1.036 62.145 63.200 -0.032 0.000 0.913 68 S HN 0.481 nan 8.310 nan 0.000 0.518 69 R N 0.363 120.888 120.500 0.042 0.000 2.893 69 R HA 0.527 4.867 4.340 -0.000 0.000 0.245 69 R C -0.014 176.372 176.300 0.143 0.000 1.192 69 R CA -1.136 55.000 56.100 0.060 0.000 1.077 69 R CB 0.588 30.896 30.300 0.012 0.000 1.253 69 R HN 0.037 nan 8.270 nan 0.000 0.505 70 K N 1.074 121.485 120.400 0.019 0.000 2.098 70 K HA 0.127 4.447 4.320 -0.000 0.000 0.257 70 K C -0.116 176.246 176.600 -0.398 0.000 0.999 70 K CA -0.436 55.837 56.287 -0.024 0.000 0.924 70 K CB 0.617 33.096 32.500 -0.034 0.000 1.028 70 K HN 0.525 nan 8.250 nan 0.000 0.466 71 H N -0.703 117.998 119.070 -0.614 0.000 2.897 71 H HA 0.325 4.881 4.556 -0.000 0.000 0.347 71 H C 0.214 175.311 175.328 -0.386 0.000 1.068 71 H CA 1.291 56.835 56.048 -0.840 0.000 1.426 71 H CB 0.536 30.086 29.762 -0.353 0.000 1.410 71 H HN 0.720 nan 8.280 nan 0.000 0.597 72 G N 1.625 109.825 108.800 -0.999 0.000 2.619 72 G HA2 0.472 4.432 3.960 -0.000 0.000 0.305 72 G HA3 0.472 4.432 3.960 -0.000 0.000 0.305 72 G C -0.461 174.132 174.900 -0.511 0.000 1.330 72 G CA -0.518 44.248 45.100 -0.557 0.000 0.789 72 G HN 0.892 nan 8.290 nan 0.000 0.487 73 G N -0.869 107.795 108.800 -0.228 0.000 2.504 73 G HA2 0.517 4.477 3.960 -0.000 0.000 0.288 73 G HA3 0.517 4.477 3.960 -0.000 0.000 0.288 73 G C -1.353 173.495 174.900 -0.087 0.000 1.182 73 G CA -0.947 44.086 45.100 -0.112 0.000 0.894 73 G HN 0.307 nan 8.290 nan 0.000 0.521 74 P HA -0.027 nan 4.420 nan 0.000 0.219 74 P C 1.268 178.564 177.300 -0.006 0.000 1.146 74 P CA 1.210 64.312 63.100 0.003 0.000 0.808 74 P CB 0.236 31.963 31.700 0.046 0.000 0.779 75 K N -1.287 119.106 120.400 -0.011 0.000 2.404 75 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 75 K C 0.072 176.658 176.600 -0.023 0.000 1.023 75 K CA 0.131 56.413 56.287 -0.009 0.000 1.094 75 K CB 0.008 32.507 32.500 -0.002 0.000 0.841 75 K HN 0.172 nan 8.250 nan 0.000 0.523 76 D N 0.930 121.304 120.400 -0.044 0.000 2.210 76 D HA -0.011 4.629 4.640 -0.000 0.000 0.249 76 D C 0.682 176.950 176.300 -0.055 0.000 1.062 76 D CA -0.072 53.896 54.000 -0.055 0.000 0.891 76 D CB 1.647 42.397 40.800 -0.084 0.000 1.186 76 D HN 0.047 nan 8.370 nan 0.000 0.432 77 E N 0.861 121.036 120.200 -0.043 0.000 2.072 77 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 77 E C 0.023 176.591 176.600 -0.054 0.000 0.985 77 E CA 0.703 57.081 56.400 -0.036 0.000 0.801 77 E CB 0.287 29.973 29.700 -0.024 0.000 0.750 77 E HN 0.226 nan 8.360 nan 0.000 0.452 78 E N 1.093 121.253 120.200 -0.067 0.000 1.814 78 E HA 0.058 4.408 4.350 -0.000 0.000 0.264 78 E C -1.014 175.494 176.600 -0.153 0.000 1.179 78 E CA -0.074 56.273 56.400 -0.088 0.000 0.972 78 E CB -0.119 29.537 29.700 -0.074 0.000 1.077 78 E HN 0.213 nan 8.360 nan 0.000 0.417 79 R N 1.511 121.911 120.500 -0.167 0.000 2.710 79 R HA 0.455 4.795 4.340 -0.000 0.000 0.270 79 R C -0.880 175.308 176.300 -0.186 0.000 1.021 79 R CA -0.916 55.025 56.100 -0.266 0.000 0.889 79 R CB 0.722 30.898 30.300 -0.207 0.000 1.243 79 R HN 0.292 nan 8.270 nan 0.000 0.464 80 H N 0.038 119.023 119.070 -0.141 0.000 2.615 80 H HA 0.107 4.663 4.556 -0.000 0.000 0.363 80 H C 1.050 176.272 175.328 -0.177 0.000 1.148 80 H CA -0.695 55.267 56.048 -0.143 0.000 1.401 80 H CB 1.711 31.444 29.762 -0.048 0.000 1.461 80 H HN 0.279 nan 8.280 nan 0.000 0.588 81 V N 2.493 122.313 119.914 -0.157 0.000 2.380 81 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 81 V C 2.202 178.281 176.094 -0.026 0.000 1.063 81 V CA 2.375 64.541 62.300 -0.223 0.000 1.055 81 V CB -0.625 30.873 31.823 -0.541 0.000 0.657 81 V HN 1.067 nan 8.190 nan 0.000 0.455 82 G N -0.852 107.969 108.800 0.035 0.000 3.088 82 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.212 82 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.212 82 G C 0.071 174.997 174.900 0.044 0.000 1.173 82 G CA -0.163 44.982 45.100 0.075 0.000 0.779 82 G HN 0.432 nan 8.290 nan 0.000 0.540 83 D N 0.952 121.378 120.400 0.044 0.000 2.402 83 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 83 D C 1.117 177.493 176.300 0.127 0.000 1.226 83 D CA -0.020 54.024 54.000 0.074 0.000 0.918 83 D CB 1.222 41.953 40.800 -0.115 0.000 1.043 83 D HN 0.135 nan 8.370 nan 0.000 0.506 84 L N 1.264 122.617 121.223 0.216 0.000 2.700 84 L HA 0.230 4.570 4.340 -0.000 0.000 0.234 84 L C 1.587 178.604 176.870 0.244 0.000 1.156 84 L CA -0.229 54.745 54.840 0.223 0.000 0.946 84 L CB -0.239 41.990 42.059 0.282 0.000 1.216 84 L HN 0.524 nan 8.230 nan 0.000 0.493 85 G N 0.971 109.914 108.800 0.238 0.000 2.514 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 85 G C -0.167 174.848 174.900 0.193 0.000 1.150 85 G CA -0.324 44.895 45.100 0.197 0.000 0.959 85 G HN 0.295 nan 8.290 nan 0.000 0.556 86 N N -0.005 118.774 118.700 0.131 0.000 2.362 86 N HA 0.662 5.402 4.740 -0.000 0.000 0.299 86 N C 0.072 175.590 175.510 0.012 0.000 1.170 86 N CA 0.277 53.383 53.050 0.094 0.000 0.825 86 N CB 2.189 40.715 38.487 0.065 0.000 1.299 86 N HN 1.213 nan 8.380 nan 0.000 0.502 87 V N -1.766 118.127 119.914 -0.035 0.000 3.019 87 V HA 0.745 4.865 4.120 -0.000 0.000 0.317 87 V C -0.068 176.009 176.094 -0.030 0.000 1.094 87 V CA -0.580 61.630 62.300 -0.149 0.000 1.000 87 V CB 1.682 33.266 31.823 -0.399 0.000 1.060 87 V HN 0.568 nan 8.190 nan 0.000 0.443 88 T N 2.207 116.737 114.554 -0.041 0.000 2.815 88 T HA 0.761 5.111 4.350 -0.000 0.000 0.289 88 T C -0.077 174.635 174.700 0.020 0.000 1.000 88 T CA 0.051 62.157 62.100 0.010 0.000 0.958 88 T CB 1.172 70.035 68.868 -0.007 0.000 0.944 88 T HN 1.297 nan 8.240 nan 0.000 0.442 89 A N 3.531 126.399 122.820 0.081 0.000 2.301 89 A HA 0.637 4.957 4.320 -0.000 0.000 0.298 89 A C 0.374 177.983 177.584 0.042 0.000 1.185 89 A CA -0.864 51.206 52.037 0.056 0.000 0.830 89 A CB 0.232 19.286 19.000 0.089 0.000 1.112 89 A HN 0.861 nan 8.150 nan 0.000 0.508 90 D N 1.624 122.035 120.400 0.018 0.000 2.376 90 D HA 0.105 4.745 4.640 -0.000 0.000 0.268 90 D C 1.106 177.417 176.300 0.018 0.000 1.252 90 D CA -0.069 53.940 54.000 0.014 0.000 1.041 90 D CB 0.272 41.075 40.800 0.004 0.000 1.109 90 D HN 0.525 nan 8.370 nan 0.000 0.552 91 K N -1.180 119.227 120.400 0.012 0.000 2.280 91 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 91 K C 0.383 176.990 176.600 0.011 0.000 1.047 91 K CA 1.143 57.438 56.287 0.013 0.000 0.942 91 K CB -0.210 32.295 32.500 0.009 0.000 0.739 91 K HN 0.225 nan 8.250 nan 0.000 0.457 92 D N 0.404 120.808 120.400 0.007 0.000 2.340 92 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 92 D C 0.915 177.216 176.300 0.001 0.000 1.039 92 D CA 0.890 54.892 54.000 0.003 0.000 0.866 92 D CB 0.712 41.512 40.800 -0.001 0.000 0.913 92 D HN 0.522 nan 8.370 nan 0.000 0.523 93 G N 0.557 109.360 108.800 0.006 0.000 2.143 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 93 G C 0.269 175.158 174.900 -0.018 0.000 0.981 93 G CA 0.165 45.265 45.100 0.000 0.000 0.665 93 G HN 0.268 nan 8.290 nan 0.000 0.528 94 V N 0.704 120.610 119.914 -0.014 0.000 2.394 94 V HA 0.766 4.886 4.120 -0.000 0.000 0.282 94 V C 0.594 176.672 176.094 -0.027 0.000 1.031 94 V CA -0.173 62.112 62.300 -0.025 0.000 0.881 94 V CB 1.614 33.426 31.823 -0.019 0.000 0.982 94 V HN 1.126 nan 8.190 nan 0.000 0.451 95 A N 3.605 126.396 122.820 -0.047 0.000 2.256 95 A HA 0.571 4.891 4.320 -0.000 0.000 0.317 95 A C -0.398 177.142 177.584 -0.072 0.000 1.318 95 A CA -0.599 51.402 52.037 -0.059 0.000 0.894 95 A CB 0.168 19.117 19.000 -0.086 0.000 1.165 95 A HN 0.749 nan 8.150 nan 0.000 0.525 96 D N 2.514 122.881 120.400 -0.054 0.000 2.339 96 D HA 0.310 4.950 4.640 -0.000 0.000 0.241 96 D C -0.203 176.058 176.300 -0.066 0.000 1.183 96 D CA 0.339 54.313 54.000 -0.043 0.000 0.859 96 D CB 1.442 42.232 40.800 -0.018 0.000 1.067 96 D HN 0.192 nan 8.370 nan 0.000 0.484 97 V N 2.084 121.945 119.914 -0.088 0.000 2.432 97 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 97 V C 0.512 176.596 176.094 -0.018 0.000 1.043 97 V CA -0.201 62.019 62.300 -0.133 0.000 0.925 97 V CB 1.487 33.149 31.823 -0.269 0.000 0.985 97 V HN 0.454 nan 8.190 nan 0.000 0.466 98 S N 6.020 121.710 115.700 -0.017 0.000 2.673 98 S HA 0.675 5.145 4.470 -0.000 0.000 0.256 98 S C -0.967 173.648 174.600 0.025 0.000 1.141 98 S CA -0.398 57.826 58.200 0.040 0.000 1.109 98 S CB 0.164 63.374 63.200 0.016 0.000 1.101 98 S HN 0.557 nan 8.310 nan 0.000 0.471 99 I N 2.697 123.303 120.570 0.060 0.000 2.785 99 I HA 0.550 4.720 4.170 -0.000 0.000 0.302 99 I C -0.347 175.825 176.117 0.092 0.000 1.069 99 I CA -0.718 60.624 61.300 0.070 0.000 1.045 99 I CB 2.435 40.495 38.000 0.099 0.000 1.236 99 I HN 0.472 nan 8.210 nan 0.000 0.429 100 E N 3.047 123.296 120.200 0.082 0.000 2.246 100 E HA 0.420 4.770 4.350 -0.000 0.000 0.266 100 E C -1.912 174.744 176.600 0.094 0.000 0.880 100 E CA -0.532 55.920 56.400 0.086 0.000 0.762 100 E CB 2.354 32.085 29.700 0.053 0.000 1.180 100 E HN 0.580 nan 8.360 nan 0.000 0.416 101 D N 1.178 121.647 120.400 0.116 0.000 2.857 101 D HA 0.308 4.948 4.640 -0.000 0.000 0.227 101 D C -0.540 175.828 176.300 0.113 0.000 1.192 101 D CA -0.392 53.676 54.000 0.113 0.000 0.857 101 D CB 1.828 42.711 40.800 0.138 0.000 1.645 101 D HN 0.211 nan 8.370 nan 0.000 0.482 102 S N 1.154 116.911 115.700 0.095 0.000 2.539 102 S HA 0.090 4.560 4.470 -0.000 0.000 0.221 102 S C 1.355 176.025 174.600 0.116 0.000 0.987 102 S CA -0.280 57.977 58.200 0.095 0.000 0.929 102 S CB 0.642 63.884 63.200 0.070 0.000 0.832 102 S HN 0.393 nan 8.310 nan 0.000 0.492 103 V N 2.456 122.442 119.914 0.119 0.000 2.500 103 V HA 0.147 4.267 4.120 -0.000 0.000 0.243 103 V C 1.142 177.352 176.094 0.194 0.000 1.039 103 V CA 0.651 63.037 62.300 0.143 0.000 1.053 103 V CB -0.404 31.453 31.823 0.057 0.000 0.695 103 V HN 0.565 nan 8.190 nan 0.000 0.463 104 I N -1.407 119.257 120.570 0.158 0.000 3.138 104 I HA 0.534 4.704 4.170 -0.000 0.000 0.288 104 I C 0.102 176.335 176.117 0.193 0.000 1.148 104 I CA 0.361 61.772 61.300 0.184 0.000 1.315 104 I CB 0.999 39.104 38.000 0.175 0.000 1.426 104 I HN 0.109 nan 8.210 nan 0.000 0.615 105 S N 2.082 117.889 115.700 0.177 0.000 2.547 105 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 105 S C -0.150 174.498 174.600 0.080 0.000 1.150 105 S CA -0.840 57.441 58.200 0.134 0.000 0.850 105 S CB 1.483 64.762 63.200 0.133 0.000 1.118 105 S HN 0.708 nan 8.310 nan 0.000 0.461 106 L N 2.529 123.789 121.223 0.062 0.000 2.628 106 L HA 0.350 4.690 4.340 -0.000 0.000 0.229 106 L C 0.521 177.401 176.870 0.016 0.000 1.137 106 L CA 0.109 54.961 54.840 0.020 0.000 0.909 106 L CB 0.062 42.146 42.059 0.042 0.000 1.137 106 L HN 0.689 nan 8.230 nan 0.000 0.470 107 S N -1.406 114.313 115.700 0.033 0.000 2.565 107 S HA 0.780 5.250 4.470 -0.000 0.000 0.269 107 S C -0.217 174.403 174.600 0.034 0.000 1.153 107 S CA -0.035 58.180 58.200 0.026 0.000 0.835 107 S CB 2.195 65.408 63.200 0.022 0.000 1.122 107 S HN 0.347 nan 8.310 nan 0.000 0.462 108 G N 2.193 111.008 108.800 0.026 0.000 2.568 108 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.222 108 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.222 108 G C -0.148 174.780 174.900 0.047 0.000 1.321 108 G CA 0.549 45.661 45.100 0.020 0.000 0.893 108 G HN 0.833 nan 8.290 nan 0.000 0.569 109 D N -0.274 120.135 120.400 0.016 0.000 2.144 109 D HA 0.000 4.640 4.640 -0.000 0.000 0.199 109 D C 1.687 178.144 176.300 0.261 0.000 0.984 109 D CA 1.858 55.897 54.000 0.066 0.000 0.834 109 D CB -0.271 40.498 40.800 -0.051 0.000 0.955 109 D HN 0.669 nan 8.370 nan 0.000 0.465 110 H N -0.940 118.208 119.070 0.131 0.000 2.537 110 H HA 0.259 4.815 4.556 -0.000 0.000 0.295 110 H C 0.125 175.601 175.328 0.247 0.000 1.054 110 H CA -0.961 55.222 56.048 0.226 0.000 1.156 110 H CB 0.128 29.966 29.762 0.127 0.000 1.468 110 H HN 0.045 nan 8.280 nan 0.000 0.551 111 C N 2.158 121.603 119.300 0.241 0.000 2.538 111 C HA -0.038 4.422 4.460 -0.000 0.000 0.408 111 C C 1.973 176.929 174.990 -0.057 0.000 1.421 111 C CA 0.048 59.110 59.018 0.075 0.000 1.642 111 C CB -1.222 26.531 27.740 0.023 0.000 2.553 111 C HN 0.713 nan 8.230 nan 0.000 0.604 112 I N 4.898 125.393 120.570 -0.125 0.000 3.976 112 I HA 0.353 4.523 4.170 -0.000 0.000 0.337 112 I C 0.203 176.137 176.117 -0.305 0.000 1.359 112 I CA -0.198 60.933 61.300 -0.281 0.000 1.098 112 I CB -0.386 37.472 38.000 -0.237 0.000 1.027 112 I HN 0.329 nan 8.210 nan 0.000 0.394 113 I N 3.668 124.104 120.570 -0.224 0.000 2.598 113 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 113 I C 1.495 177.510 176.117 -0.169 0.000 1.140 113 I CA 1.161 62.347 61.300 -0.191 0.000 1.420 113 I CB 0.001 37.928 38.000 -0.122 0.000 1.387 113 I HN 0.613 nan 8.210 nan 0.000 0.553 114 G N 6.251 114.960 108.800 -0.153 0.000 2.176 114 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 114 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 114 G C 0.641 175.466 174.900 -0.125 0.000 0.979 114 G CA -0.258 44.775 45.100 -0.112 0.000 0.641 114 G HN 0.575 nan 8.290 nan 0.000 0.530 115 R N -0.221 120.162 120.500 -0.195 0.000 2.527 115 R HA 0.655 4.995 4.340 -0.000 0.000 0.243 115 R C -0.400 175.816 176.300 -0.140 0.000 1.206 115 R CA -0.044 55.933 56.100 -0.206 0.000 1.134 115 R CB 0.420 30.497 30.300 -0.373 0.000 1.347 115 R HN 0.138 nan 8.270 nan 0.000 0.580 116 T N 1.623 116.121 114.554 -0.094 0.000 2.792 116 T HA 0.295 4.645 4.350 -0.000 0.000 0.280 116 T C -0.887 173.790 174.700 -0.039 0.000 0.990 116 T CA -0.618 61.451 62.100 -0.052 0.000 0.960 116 T CB 1.151 70.010 68.868 -0.015 0.000 0.939 116 T HN 0.157 nan 8.240 nan 0.000 0.439 117 L N 5.238 126.424 121.223 -0.061 0.000 2.276 117 L HA 0.695 5.035 4.340 -0.000 0.000 0.286 117 L C -0.946 175.854 176.870 -0.117 0.000 1.061 117 L CA -0.167 54.620 54.840 -0.087 0.000 0.807 117 L CB 0.772 42.811 42.059 -0.033 0.000 1.177 117 L HN 0.436 nan 8.230 nan 0.000 0.429 118 V N 5.597 125.421 119.914 -0.149 0.000 2.656 118 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 118 V C -0.610 175.398 176.094 -0.143 0.000 1.051 118 V CA -0.803 61.383 62.300 -0.191 0.000 0.893 118 V CB 2.008 33.619 31.823 -0.353 0.000 0.999 118 V HN 0.548 nan 8.190 nan 0.000 0.426 119 V N 4.437 124.294 119.914 -0.095 0.000 2.483 119 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 119 V C -0.465 175.583 176.094 -0.077 0.000 1.035 119 V CA -0.229 62.105 62.300 0.056 0.000 0.896 119 V CB 1.455 33.353 31.823 0.124 0.000 0.986 119 V HN 0.906 nan 8.190 nan 0.000 0.447 120 H N 3.515 122.666 119.070 0.135 0.000 2.544 120 H HA 0.310 4.866 4.556 -0.000 0.000 0.342 120 H C 0.652 176.125 175.328 0.242 0.000 1.185 120 H CA 0.004 56.151 56.048 0.164 0.000 1.264 120 H CB 2.073 31.951 29.762 0.194 0.000 1.607 120 H HN 0.849 nan 8.280 nan 0.000 0.550 121 E N 1.472 121.876 120.200 0.341 0.000 2.051 121 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 121 E C -0.321 176.449 176.600 0.284 0.000 0.991 121 E CA 1.243 57.812 56.400 0.282 0.000 0.799 121 E CB 0.357 30.168 29.700 0.185 0.000 0.748 121 E HN 0.436 nan 8.360 nan 0.000 0.449 122 K N -0.550 119.970 120.400 0.200 0.000 2.303 122 K HA 0.569 4.889 4.320 -0.000 0.000 0.233 122 K C -0.731 175.884 176.600 0.026 0.000 1.046 122 K CA -0.575 55.746 56.287 0.056 0.000 0.895 122 K CB 1.530 34.058 32.500 0.047 0.000 1.220 122 K HN 0.066 nan 8.250 nan 0.000 0.470 123 A N 0.961 123.757 122.820 -0.039 0.000 2.407 123 A HA 0.058 4.378 4.320 -0.000 0.000 0.248 123 A C -0.455 177.162 177.584 0.055 0.000 1.082 123 A CA -0.068 51.962 52.037 -0.011 0.000 0.785 123 A CB 0.143 19.122 19.000 -0.034 0.000 1.020 123 A HN 0.665 nan 8.150 nan 0.000 0.489 124 D N 1.089 121.554 120.400 0.108 0.000 2.325 124 D HA 0.146 4.786 4.640 -0.000 0.000 0.251 124 D C 0.249 176.633 176.300 0.140 0.000 1.196 124 D CA -0.223 53.886 54.000 0.181 0.000 0.866 124 D CB 0.969 41.969 40.800 0.333 0.000 1.101 124 D HN 0.515 nan 8.370 nan 0.000 0.476 125 D N 3.966 124.433 120.400 0.110 0.000 2.363 125 D HA -0.091 4.549 4.640 -0.000 0.000 0.226 125 D C 1.251 177.610 176.300 0.098 0.000 1.020 125 D CA -0.064 53.983 54.000 0.079 0.000 0.892 125 D CB -0.535 40.293 40.800 0.046 0.000 0.900 125 D HN 0.576 nan 8.370 nan 0.000 0.531 126 L N -1.478 119.846 121.223 0.168 0.000 4.179 126 L HA -0.244 4.096 4.340 -0.000 0.000 0.418 126 L C 1.329 178.242 176.870 0.072 0.000 1.168 126 L CA 0.283 55.188 54.840 0.109 0.000 0.972 126 L CB -2.195 39.889 42.059 0.042 0.000 2.005 126 L HN 0.440 nan 8.230 nan 0.000 0.935 127 G N -0.576 108.318 108.800 0.156 0.000 2.157 127 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 127 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 127 G C 0.530 175.453 174.900 0.037 0.000 0.979 127 G CA 0.525 45.683 45.100 0.096 0.000 0.650 127 G HN 0.513 nan 8.290 nan 0.000 0.529 128 K N 0.303 120.724 120.400 0.035 0.000 2.437 128 K HA 0.371 4.691 4.320 -0.000 0.000 0.205 128 K C 2.174 178.783 176.600 0.015 0.000 1.026 128 K CA 0.313 56.611 56.287 0.017 0.000 1.153 128 K CB 0.516 33.024 32.500 0.014 0.000 0.863 128 K HN 0.266 nan 8.250 nan 0.000 0.502 129 G N 0.715 109.526 108.800 0.018 0.000 2.484 129 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 129 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 129 G C 1.108 176.010 174.900 0.004 0.000 1.130 129 G CA 0.584 45.690 45.100 0.010 0.000 0.784 129 G HN 0.418 nan 8.290 nan 0.000 0.543 130 G N -0.132 108.670 108.800 0.003 0.000 2.159 130 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 130 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 130 G C 0.228 175.127 174.900 -0.002 0.000 0.977 130 G CA 0.604 45.704 45.100 0.000 0.000 0.652 130 G HN 1.051 nan 8.290 nan 0.000 0.531 131 N N -0.547 118.150 118.700 -0.004 0.000 2.453 131 N HA 0.925 5.665 4.740 -0.000 0.000 0.290 131 N C -0.245 175.258 175.510 -0.011 0.000 1.250 131 N CA 0.554 53.600 53.050 -0.007 0.000 0.815 131 N CB 1.405 39.888 38.487 -0.008 0.000 1.381 131 N HN 1.518 nan 8.380 nan 0.000 0.510 132 E N -0.730 119.463 120.200 -0.012 0.000 0.000 132 E HA 0.234 4.584 4.350 -0.000 0.000 0.000 132 E C 0.052 176.636 176.600 -0.027 0.000 0.000 132 E CA -0.140 nan 56.400 nan 0.000 0.000 132 E CB -0.242 nan 29.700 nan 0.000 0.000 132 E HN 0.595 nan 8.360 nan 0.000 0.000 133 E N 0.255 120.435 120.200 -0.034 0.000 2.110 133 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 133 E C 2.118 178.669 176.600 -0.082 0.000 0.988 133 E CA 2.525 58.890 56.400 -0.058 0.000 0.804 133 E CB -0.152 29.519 29.700 -0.049 0.000 0.745 133 E HN 0.531 nan 8.360 nan 0.000 0.458 134 S N -0.949 114.721 115.700 -0.050 0.000 2.370 134 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 134 S C 1.814 176.406 174.600 -0.014 0.000 1.033 134 S CA 2.019 60.197 58.200 -0.035 0.000 1.011 134 S CB -0.651 62.549 63.200 0.001 0.000 0.852 134 S HN 0.596 nan 8.310 nan 0.000 0.457 135 T N -1.321 113.231 114.554 -0.004 0.000 3.160 135 T HA 0.234 4.584 4.350 -0.000 0.000 0.257 135 T C 1.314 176.035 174.700 0.035 0.000 1.147 135 T CA 0.361 62.477 62.100 0.026 0.000 1.064 135 T CB -0.002 68.871 68.868 0.010 0.000 0.949 135 T HN 0.394 nan 8.240 nan 0.000 0.526 136 K N 0.900 121.266 120.400 -0.057 0.000 2.312 136 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 136 K C 1.995 178.377 176.600 -0.363 0.000 1.121 136 K CA 1.087 57.315 56.287 -0.098 0.000 0.923 136 K CB 0.568 32.994 32.500 -0.123 0.000 1.162 136 K HN 0.435 nan 8.250 nan 0.000 0.478 137 T N -3.648 110.589 114.554 -0.528 0.000 3.087 137 T HA 0.224 4.574 4.350 -0.000 0.000 0.283 137 T C 1.063 175.309 174.700 -0.756 0.000 0.956 137 T CA 0.324 61.984 62.100 -0.733 0.000 0.894 137 T CB 1.105 69.723 68.868 -0.417 0.000 1.160 137 T HN 0.289 nan 8.240 nan 0.000 0.532 138 G N 2.822 111.232 108.800 -0.650 0.000 2.179 138 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 138 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 138 G C 0.365 175.208 174.900 -0.094 0.000 1.010 138 G CA 0.087 45.049 45.100 -0.230 0.000 0.736 138 G HN 0.654 nan 8.290 nan 0.000 0.513 139 N N -2.250 116.376 118.700 -0.122 0.000 2.708 139 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 139 N C 1.508 176.998 175.510 -0.034 0.000 1.097 139 N CA 1.452 54.467 53.050 -0.059 0.000 0.710 139 N CB -1.282 37.189 38.487 -0.025 0.000 1.032 139 N HN 1.522 nan 8.380 nan 0.000 0.551 140 A N -0.095 122.680 122.820 -0.075 0.000 2.168 140 A HA 0.355 4.675 4.320 -0.000 0.000 0.215 140 A C 1.622 179.233 177.584 0.044 0.000 1.152 140 A CA 1.832 53.840 52.037 -0.049 0.000 0.716 140 A CB -0.275 18.597 19.000 -0.213 0.000 0.794 140 A HN 1.173 nan 8.150 nan 0.000 0.465 141 G N -0.460 108.370 108.800 0.049 0.000 2.562 141 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.250 141 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.250 141 G C 0.428 175.497 174.900 0.282 0.000 1.269 141 G CA 0.539 45.719 45.100 0.133 0.000 0.919 141 G HN 1.795 nan 8.290 nan 0.000 0.574 142 S N -0.269 115.565 115.700 0.223 0.000 2.572 142 S HA 0.458 4.928 4.470 -0.000 0.000 0.267 142 S C 0.464 175.183 174.600 0.197 0.000 1.361 142 S CA 0.728 59.042 58.200 0.190 0.000 1.009 142 S CB 0.742 64.003 63.200 0.102 0.000 0.888 142 S HN 0.833 nan 8.310 nan 0.000 0.553 143 R N 1.465 121.970 120.500 0.010 0.000 2.215 143 R HA 0.373 4.713 4.340 -0.000 0.000 0.337 143 R C 0.560 176.788 176.300 -0.122 0.000 1.010 143 R CA -0.338 55.626 56.100 -0.227 0.000 0.871 143 R CB 0.476 30.615 30.300 -0.268 0.000 1.134 143 R HN 0.625 nan 8.270 nan 0.000 0.477 144 L N 1.278 122.438 121.223 -0.105 0.000 2.131 144 L HA 0.151 4.491 4.340 -0.000 0.000 0.206 144 L C 0.892 177.718 176.870 -0.074 0.000 1.087 144 L CA 0.745 55.548 54.840 -0.060 0.000 0.767 144 L CB -0.056 41.975 42.059 -0.047 0.000 0.917 144 L HN 0.607 nan 8.230 nan 0.000 0.441 145 A N -1.112 121.649 122.820 -0.098 0.000 2.606 145 A HA 0.645 4.965 4.320 -0.000 0.000 0.293 145 A C -1.199 176.325 177.584 -0.100 0.000 1.082 145 A CA -0.499 51.490 52.037 -0.080 0.000 0.685 145 A CB 1.408 20.376 19.000 -0.053 0.000 1.284 145 A HN 0.256 nan 8.150 nan 0.000 0.408 146 c N -1.032 117.521 118.600 -0.079 0.000 3.312 146 c HA 1.031 5.601 4.570 -0.000 0.000 0.332 146 c C 0.030 174.089 174.090 -0.051 0.000 1.340 146 c CA -0.040 56.239 56.329 -0.083 0.000 1.265 146 c CB 1.198 43.634 42.510 -0.123 0.000 1.563 146 c HN 2.413 nan 8.230 nan 0.000 0.471 147 G N -0.012 108.763 108.800 -0.042 0.000 2.677 147 G HA2 0.657 4.617 3.960 -0.000 0.000 0.291 147 G HA3 0.657 4.617 3.960 -0.000 0.000 0.291 147 G C -1.593 173.288 174.900 -0.033 0.000 1.435 147 G CA -0.546 44.537 45.100 -0.028 0.000 0.826 147 G HN 1.285 nan 8.290 nan 0.000 0.491 148 V N 0.993 120.887 119.914 -0.033 0.000 2.583 148 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 148 V C 0.485 176.543 176.094 -0.061 0.000 1.051 148 V CA -0.358 61.913 62.300 -0.049 0.000 1.010 148 V CB 1.349 33.148 31.823 -0.041 0.000 0.988 148 V HN 0.537 nan 8.190 nan 0.000 0.478 149 I N 4.175 124.677 120.570 -0.113 0.000 2.379 149 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 149 I C 0.953 176.988 176.117 -0.138 0.000 1.063 149 I CA 0.632 61.830 61.300 -0.169 0.000 1.351 149 I CB 0.599 38.378 38.000 -0.368 0.000 1.410 149 I HN 0.755 nan 8.210 nan 0.000 0.505 150 G N 6.508 115.257 108.800 -0.085 0.000 2.511 150 G HA2 0.667 4.627 3.960 -0.000 0.000 0.318 150 G HA3 0.667 4.627 3.960 -0.000 0.000 0.318 150 G C -0.485 174.388 174.900 -0.045 0.000 1.210 150 G CA -0.821 44.243 45.100 -0.060 0.000 0.969 150 G HN 0.455 nan 8.290 nan 0.000 0.484 151 I N 1.301 121.851 120.570 -0.033 0.000 2.533 151 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 151 I C 0.916 177.033 176.117 0.001 0.000 1.109 151 I CA 0.043 61.334 61.300 -0.015 0.000 1.412 151 I CB 1.074 39.067 38.000 -0.013 0.000 1.396 151 I HN 0.494 nan 8.210 nan 0.000 0.543 152 A N 6.381 129.212 122.820 0.017 0.000 2.299 152 A HA 0.485 4.804 4.320 -0.000 0.000 0.332 152 A C -0.275 177.328 177.584 0.031 0.000 1.131 152 A CA -0.552 51.499 52.037 0.023 0.000 0.844 152 A CB 1.300 20.318 19.000 0.030 0.000 1.251 152 A HN 0.728 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481