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 5ptp_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDX GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.106 176.117 -0.018 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 3.414 123.332 119.914 0.006 0.000 2.483 17 V HA 0.715 4.834 4.120 -0.001 0.000 0.295 17 V C 1.041 177.143 176.094 0.014 0.000 1.035 17 V CA 0.370 62.670 62.300 0.001 0.000 0.896 17 V CB 1.439 33.268 31.823 0.010 0.000 0.986 17 V HN 1.151 nan 8.190 nan 0.000 0.447 18 G N 3.369 112.171 108.800 0.003 0.000 2.198 18 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.260 18 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.260 18 G C 0.434 175.352 174.900 0.030 0.000 1.025 18 G CA 0.296 45.400 45.100 0.005 0.000 0.769 18 G HN 1.319 nan 8.290 nan 0.000 0.507 19 G N -0.785 108.031 108.800 0.028 0.000 2.736 19 G HA2 0.898 4.858 3.960 -0.001 0.000 0.229 19 G HA3 0.898 4.858 3.960 -0.001 0.000 0.229 19 G C -0.349 174.613 174.900 0.104 0.000 1.380 19 G CA -0.409 44.719 45.100 0.046 0.000 1.040 19 G HN 1.314 nan 8.290 nan 0.000 0.568 20 Y N -3.057 117.226 120.300 -0.027 0.000 2.609 20 Y HA 0.687 5.237 4.550 -0.001 0.000 0.342 20 Y C -0.170 175.706 175.900 -0.039 0.000 1.058 20 Y CA -1.393 56.690 58.100 -0.028 0.000 1.055 20 Y CB 0.654 39.100 38.460 -0.023 0.000 1.292 20 Y HN 0.395 nan 8.280 nan 0.000 0.476 21 T N 1.921 116.495 114.554 0.033 0.000 2.784 21 T HA 0.072 4.422 4.350 -0.001 0.000 0.291 21 T C 0.865 175.536 174.700 -0.049 0.000 0.942 21 T CA -0.169 61.905 62.100 -0.043 0.000 1.161 21 T CB -0.011 68.869 68.868 0.020 0.000 0.885 21 T HN 0.911 nan 8.240 nan 0.000 0.534 22 c N 2.775 121.258 118.600 -0.194 0.000 2.413 22 c HA 0.303 4.872 4.570 -0.001 0.000 0.276 22 c C 1.700 175.792 174.090 0.003 0.000 1.236 22 c CA 0.422 56.668 56.329 -0.138 0.000 1.735 22 c CB -1.657 40.724 42.510 -0.216 0.000 2.031 22 c HN 1.232 nan 8.230 nan 0.000 0.474 23 G N -0.734 108.057 108.800 -0.015 0.000 2.885 23 G HA2 0.432 4.391 3.960 -0.001 0.000 0.685 23 G HA3 0.432 4.391 3.960 -0.001 0.000 0.685 23 G C -0.531 174.363 174.900 -0.010 0.000 1.216 23 G CA -0.474 44.632 45.100 0.010 0.000 0.790 23 G HN 1.035 nan 8.290 nan 0.000 0.631 24 A N 2.357 125.181 122.820 0.007 0.000 2.548 24 A HA 0.516 4.835 4.320 -0.001 0.000 0.247 24 A C 1.490 179.075 177.584 0.001 0.000 1.067 24 A CA 1.019 53.064 52.037 0.013 0.000 0.757 24 A CB -0.186 18.830 19.000 0.026 0.000 0.996 24 A HN 2.011 nan 8.150 nan 0.000 0.504 25 N N 1.020 119.715 118.700 -0.008 0.000 2.741 25 N HA -0.203 4.536 4.740 -0.001 0.000 0.251 25 N C 0.840 176.323 175.510 -0.045 0.000 1.112 25 N CA 1.598 54.634 53.050 -0.022 0.000 0.750 25 N CB -1.923 36.563 38.487 -0.002 0.000 1.119 25 N HN 1.073 nan 8.380 nan 0.000 0.561 26 T N -3.615 110.904 114.554 -0.058 0.000 3.113 26 T HA 0.234 4.583 4.350 -0.001 0.000 0.256 26 T C 0.767 175.400 174.700 -0.111 0.000 1.131 26 T CA 0.437 62.505 62.100 -0.053 0.000 1.074 26 T CB 0.359 69.215 68.868 -0.020 0.000 0.944 26 T HN 0.056 nan 8.240 nan 0.000 0.516 27 V N 3.394 123.175 119.914 -0.220 0.000 2.313 27 V HA 0.310 4.430 4.120 -0.001 0.000 0.262 27 V C -1.712 174.043 176.094 -0.565 0.000 1.011 27 V CA -1.630 60.379 62.300 -0.485 0.000 0.858 27 V CB 1.263 32.801 31.823 -0.476 0.000 1.104 27 V HN 0.147 nan 8.190 nan 0.000 0.456 28 P HA -0.122 nan 4.420 nan 0.000 0.226 28 P C 1.012 178.248 177.300 -0.107 0.000 1.153 28 P CA 1.112 64.113 63.100 -0.165 0.000 0.777 28 P CB 0.064 31.747 31.700 -0.028 0.000 0.794 29 Y N -1.313 119.011 120.300 0.041 0.000 2.466 29 Y HA 0.391 4.940 4.550 -0.001 0.000 0.272 29 Y C 1.099 177.035 175.900 0.061 0.000 1.169 29 Y CA -1.165 56.965 58.100 0.050 0.000 1.285 29 Y CB -1.319 37.167 38.460 0.044 0.000 1.078 29 Y HN -0.141 nan 8.280 nan 0.000 0.523 30 Q N 2.749 122.431 119.800 -0.196 0.000 2.304 30 Q HA 0.410 4.750 4.340 -0.001 0.000 0.260 30 Q C -0.473 175.614 176.000 0.145 0.000 0.965 30 Q CA -0.488 55.303 55.803 -0.020 0.000 0.898 30 Q CB 1.315 29.933 28.738 -0.200 0.000 1.196 30 Q HN 0.356 nan 8.270 nan 0.000 0.402 31 V N 1.377 121.417 119.914 0.210 0.000 2.919 31 V HA 0.840 4.959 4.120 -0.001 0.000 0.316 31 V C -0.774 175.507 176.094 0.311 0.000 1.077 31 V CA -0.558 61.876 62.300 0.224 0.000 0.977 31 V CB 2.060 33.960 31.823 0.128 0.000 1.039 31 V HN 0.770 nan 8.190 nan 0.000 0.441 32 S N 3.983 119.783 115.700 0.165 0.000 2.454 32 S HA 0.692 5.161 4.470 -0.001 0.000 0.306 32 S C -0.710 173.812 174.600 -0.130 0.000 1.100 32 S CA -0.767 57.468 58.200 0.058 0.000 1.087 32 S CB 0.631 63.679 63.200 -0.254 0.000 1.019 32 S HN 0.815 nan 8.310 nan 0.000 0.480 33 L N 4.791 125.803 121.223 -0.351 0.000 2.276 33 L HA 0.512 4.852 4.340 -0.001 0.000 0.286 33 L C 0.392 176.876 176.870 -0.645 0.000 1.061 33 L CA -0.585 53.920 54.840 -0.557 0.000 0.807 33 L CB 1.073 42.612 42.059 -0.867 0.000 1.177 33 L HN 0.731 nan 8.230 nan 0.000 0.429 38 G N 0.541 109.139 108.800 -0.338 0.000 2.195 38 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.224 38 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.224 38 G C -0.208 174.681 174.900 -0.018 0.000 0.990 38 G CA 0.639 45.648 45.100 -0.151 0.000 0.639 38 G HN 1.954 nan 8.290 nan 0.000 0.514 39 Y N -2.357 117.921 120.300 -0.037 0.000 2.662 39 Y HA 0.695 5.244 4.550 -0.001 0.000 0.334 39 Y C -0.475 175.446 175.900 0.035 0.000 1.185 39 Y CA -1.435 56.651 58.100 -0.022 0.000 1.074 39 Y CB 0.109 38.556 38.460 -0.022 0.000 1.330 39 Y HN 0.440 nan 8.280 nan 0.000 0.458 40 H N 2.341 121.437 119.070 0.043 0.000 2.803 40 H HA 0.345 4.901 4.556 -0.001 0.000 0.330 40 H C -0.069 175.372 175.328 0.188 0.000 1.057 40 H CA 0.244 56.256 56.048 -0.061 0.000 1.458 40 H CB 0.634 30.304 29.762 -0.153 0.000 1.470 40 H HN 0.676 nan 8.280 nan 0.000 0.560 41 F N 0.999 120.597 119.950 -0.587 0.000 2.831 41 F HA 0.453 4.979 4.527 -0.001 0.000 0.334 41 F C -0.575 174.970 175.800 -0.426 0.000 1.071 41 F CA -0.667 57.142 58.000 -0.320 0.000 1.172 41 F CB 0.076 39.026 39.000 -0.083 0.000 1.054 41 F HN 0.493 nan 8.300 nan 0.000 0.572 42 c N 0.472 118.398 118.600 -1.124 0.000 3.292 42 c HA 0.708 5.277 4.570 -0.001 0.000 0.338 42 c C 0.565 174.455 174.090 -0.333 0.000 1.323 42 c CA -0.596 55.410 56.329 -0.538 0.000 1.232 42 c CB 1.118 43.348 42.510 -0.466 0.000 1.517 42 c HN 0.711 nan 8.230 nan 0.000 0.470 43 G N 0.005 108.809 108.800 0.007 0.000 2.531 43 G HA2 0.812 4.771 3.960 -0.001 0.000 0.313 43 G HA3 0.812 4.771 3.960 -0.001 0.000 0.313 43 G C -0.215 174.708 174.900 0.039 0.000 1.238 43 G CA 0.250 45.446 45.100 0.159 0.000 0.994 43 G HN 1.458 nan 8.290 nan 0.000 0.493 44 G N -1.843 107.018 108.800 0.102 0.000 2.608 44 G HA2 0.535 4.495 3.960 -0.001 0.000 0.291 44 G HA3 0.535 4.495 3.960 -0.001 0.000 0.291 44 G C -1.399 173.588 174.900 0.145 0.000 1.425 44 G CA -0.306 44.846 45.100 0.087 0.000 0.787 44 G HN 0.856 nan 8.290 nan 0.000 0.484 45 S N -0.662 115.127 115.700 0.148 0.000 2.557 45 S HA 0.508 4.977 4.470 -0.001 0.000 0.291 45 S C -0.912 173.789 174.600 0.169 0.000 1.116 45 S CA -0.483 57.835 58.200 0.196 0.000 0.992 45 S CB 1.733 65.030 63.200 0.161 0.000 1.028 45 S HN 0.707 nan 8.310 nan 0.000 0.484 46 L N 4.855 126.195 121.223 0.196 0.000 2.313 46 L HA 0.445 4.785 4.340 -0.001 0.000 0.282 46 L C 0.645 177.600 176.870 0.142 0.000 1.092 46 L CA 0.220 55.158 54.840 0.163 0.000 0.831 46 L CB 0.153 42.307 42.059 0.159 0.000 1.159 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.002 121.651 120.570 0.132 0.000 4.035 47 I HA 0.412 4.581 4.170 -0.001 0.000 0.321 47 I C -0.089 176.085 176.117 0.096 0.000 1.289 47 I CA -0.144 61.212 61.300 0.094 0.000 1.236 47 I CB -0.016 38.026 38.000 0.069 0.000 1.076 47 I HN 0.675 nan 8.210 nan 0.000 0.418 48 N N -0.132 118.651 118.700 0.137 0.000 3.179 48 N HA 0.106 4.845 4.740 -0.001 0.000 0.250 48 N C 0.301 175.890 175.510 0.132 0.000 1.507 48 N CA -0.090 53.036 53.050 0.128 0.000 0.883 48 N CB 0.557 39.122 38.487 0.130 0.000 1.435 48 N HN -0.083 nan 8.380 nan 0.000 0.532 49 S N -1.848 113.917 115.700 0.108 0.000 2.547 49 S HA -0.075 4.394 4.470 -0.001 0.000 0.235 49 S C 0.773 175.408 174.600 0.059 0.000 0.980 49 S CA 0.976 59.222 58.200 0.077 0.000 0.941 49 S CB -0.400 62.834 63.200 0.056 0.000 0.763 49 S HN 0.643 nan 8.310 nan 0.000 0.532 50 Q N -1.118 118.737 119.800 0.091 0.000 2.140 50 Q HA 0.296 4.635 4.340 -0.001 0.000 0.227 50 Q C -1.461 174.412 176.000 -0.212 0.000 0.798 50 Q CA -0.325 55.440 55.803 -0.064 0.000 0.987 50 Q CB 0.781 29.465 28.738 -0.091 0.000 1.161 50 Q HN 0.633 nan 8.270 nan 0.000 0.480 51 W N -0.107 121.196 121.300 0.005 0.000 2.915 51 W HA 0.566 5.225 4.660 -0.001 0.000 0.337 51 W C -0.824 175.704 176.519 0.015 0.000 1.102 51 W CA -0.593 56.752 57.345 -0.000 0.000 1.224 51 W CB 1.464 30.911 29.460 -0.022 0.000 1.416 51 W HN -0.334 nan 8.180 nan 0.000 0.503 52 V N 3.366 123.429 119.914 0.247 0.000 2.628 52 V HA 0.586 4.705 4.120 -0.001 0.000 0.306 52 V C -0.835 175.371 176.094 0.187 0.000 1.045 52 V CA -1.200 61.204 62.300 0.173 0.000 0.905 52 V CB 1.861 33.743 31.823 0.099 0.000 0.997 52 V HN 0.322 nan 8.190 nan 0.000 0.436 53 V N 3.657 123.660 119.914 0.148 0.000 2.513 53 V HA 0.855 4.975 4.120 -0.001 0.000 0.299 53 V C -0.050 176.103 176.094 0.100 0.000 1.035 53 V CA 0.482 62.862 62.300 0.134 0.000 0.889 53 V CB 1.909 33.807 31.823 0.124 0.000 0.988 53 V HN 1.043 nan 8.190 nan 0.000 0.440 54 S N 4.380 120.128 115.700 0.079 0.000 2.998 54 S HA 0.882 5.352 4.470 -0.001 0.000 0.321 54 S C -0.471 174.126 174.600 -0.005 0.000 1.171 54 S CA -0.025 58.192 58.200 0.029 0.000 0.882 54 S CB 1.610 64.809 63.200 -0.000 0.000 1.301 54 S HN 1.495 nan 8.310 nan 0.000 0.629 55 A N 0.611 123.389 122.820 -0.070 0.000 2.309 55 A HA 0.733 5.052 4.320 -0.001 0.000 0.298 55 A C 1.105 178.577 177.584 -0.186 0.000 1.165 55 A CA 0.147 52.106 52.037 -0.130 0.000 0.821 55 A CB 0.455 19.321 19.000 -0.224 0.000 1.102 55 A HN 1.281 nan 8.150 nan 0.000 0.500 56 A N 1.389 124.037 122.820 -0.287 0.000 1.972 56 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 56 A C 1.774 179.122 177.584 -0.393 0.000 1.169 56 A CA 1.797 53.543 52.037 -0.485 0.000 0.635 56 A CB -0.974 17.346 19.000 -1.134 0.000 0.810 56 A HN 1.098 nan 8.150 nan 0.000 0.446 57 H N -2.045 116.863 119.070 -0.270 0.000 2.545 57 H HA -0.039 4.516 4.556 -0.001 0.000 0.282 57 H C 1.360 176.748 175.328 0.099 0.000 1.020 57 H CA 1.341 57.406 56.048 0.028 0.000 1.243 57 H CB -0.607 29.238 29.762 0.137 0.000 1.377 57 H HN 0.403 nan 8.280 nan 0.000 0.581 58 c N 1.118 119.608 118.600 -0.184 0.000 2.626 58 c HA 0.073 4.643 4.570 -0.001 0.000 0.266 58 c C 0.855 175.044 174.090 0.166 0.000 1.317 58 c CA -0.668 55.669 56.329 0.014 0.000 1.716 58 c CB -2.158 40.316 42.510 -0.061 0.000 1.819 58 c HN 0.560 nan 8.230 nan 0.000 0.578 59 Y N 3.952 124.263 120.300 0.018 0.000 2.610 59 Y HA 0.338 4.888 4.550 -0.000 0.000 0.332 59 Y C 0.439 176.339 175.900 0.001 0.000 1.201 59 Y CA 0.529 58.645 58.100 0.027 0.000 1.465 59 Y CB 0.100 38.562 38.460 0.003 0.000 1.283 59 Y HN 0.494 nan 8.280 nan 0.000 0.563 60 K N 2.295 122.018 120.400 -1.128 0.000 2.642 60 K HA 0.589 4.909 4.320 -0.001 0.000 0.290 60 K C -1.556 174.528 176.600 -0.859 0.000 1.006 60 K CA -0.777 54.915 56.287 -0.991 0.000 0.869 60 K CB 0.713 32.845 32.500 -0.613 0.000 1.499 60 K HN 0.554 nan 8.250 nan 0.000 0.403 61 S N -0.508 114.877 115.700 -0.524 0.000 2.646 61 S HA 0.644 5.113 4.470 -0.001 0.000 0.276 61 S C 0.787 175.270 174.600 -0.195 0.000 1.222 61 S CA -0.105 57.940 58.200 -0.258 0.000 1.014 61 S CB 0.976 64.103 63.200 -0.121 0.000 0.991 61 S HN 1.650 nan 8.310 nan 0.000 0.533 62 G N 0.779 109.505 108.800 -0.124 0.000 2.256 62 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.272 62 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.272 62 G C -0.236 174.600 174.900 -0.106 0.000 1.076 62 G CA -0.125 44.910 45.100 -0.107 0.000 0.882 62 G HN 0.764 nan 8.290 nan 0.000 0.497 63 I N 0.048 120.574 120.570 -0.074 0.000 2.428 63 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 63 I C 0.808 176.896 176.117 -0.048 0.000 1.019 63 I CA -0.341 60.947 61.300 -0.020 0.000 1.351 63 I CB 1.514 39.532 38.000 0.029 0.000 1.412 63 I HN 0.448 nan 8.210 nan 0.000 0.513 64 Q N 5.914 125.673 119.800 -0.070 0.000 3.067 64 Q HA 0.655 4.994 4.340 -0.001 0.000 0.200 64 Q C -1.081 174.858 176.000 -0.102 0.000 1.068 64 Q CA -0.796 54.952 55.803 -0.092 0.000 0.800 64 Q CB 1.579 30.237 28.738 -0.134 0.000 2.832 64 Q HN 0.550 nan 8.270 nan 0.000 0.405 65 R N 0.671 121.166 120.500 -0.008 0.000 3.008 65 R HA 0.322 4.661 4.340 -0.001 0.000 0.284 65 R C -1.253 175.128 176.300 0.134 0.000 1.187 65 R CA -0.185 55.974 56.100 0.099 0.000 1.139 65 R CB 0.427 30.681 30.300 -0.078 0.000 1.273 65 R HN 0.466 nan 8.270 nan 0.000 0.410 70 E N 0.311 120.619 120.200 0.180 0.000 2.319 70 E HA 0.429 4.778 4.350 -0.001 0.000 0.268 70 E C 0.026 176.809 176.600 0.305 0.000 1.050 70 E CA -0.238 56.287 56.400 0.209 0.000 0.878 70 E CB 2.574 32.357 29.700 0.138 0.000 1.066 70 E HN 0.198 nan 8.360 nan 0.000 0.406 71 D N 0.911 121.463 120.400 0.253 0.000 3.028 71 D HA -0.031 4.608 4.640 -0.001 0.000 0.205 71 D C -0.184 176.307 176.300 0.319 0.000 1.489 71 D CA -0.143 54.014 54.000 0.261 0.000 1.452 71 D CB 0.134 41.013 40.800 0.130 0.000 1.052 71 D HN 0.360 nan 8.370 nan 0.000 0.221 72 N N 0.516 119.317 118.700 0.167 0.000 2.405 72 N HA 0.118 4.858 4.740 -0.001 0.000 0.260 72 N C 1.338 176.854 175.510 0.010 0.000 1.152 72 N CA -0.047 53.071 53.050 0.113 0.000 0.948 72 N CB 0.440 38.972 38.487 0.076 0.000 1.111 72 N HN 0.326 nan 8.380 nan 0.000 0.485 73 I N 0.614 121.096 120.570 -0.146 0.000 3.334 73 I HA 0.045 4.215 4.170 -0.001 0.000 0.282 73 I C 0.343 176.369 176.117 -0.152 0.000 1.313 73 I CA 0.585 61.704 61.300 -0.301 0.000 1.396 73 I CB -0.104 37.452 38.000 -0.740 0.000 1.054 73 I HN 0.441 nan 8.210 nan 0.000 0.495 74 N N 0.593 119.252 118.700 -0.068 0.000 2.184 74 N HA 0.271 5.010 4.740 -0.001 0.000 0.206 74 N C -0.384 175.129 175.510 0.005 0.000 1.151 74 N CA 0.257 53.289 53.050 -0.030 0.000 0.878 74 N CB 1.821 40.299 38.487 -0.015 0.000 1.014 74 N HN 0.179 nan 8.380 nan 0.000 0.512 75 V N 1.152 121.079 119.914 0.021 0.000 2.709 75 V HA 0.335 4.454 4.120 -0.001 0.000 0.308 75 V C 0.014 176.142 176.094 0.056 0.000 1.062 75 V CA -0.894 61.428 62.300 0.036 0.000 0.901 75 V CB 2.773 34.615 31.823 0.032 0.000 1.003 75 V HN -0.292 nan 8.190 nan 0.000 0.425 76 V N 4.226 124.176 119.914 0.061 0.000 2.387 76 V HA 0.178 4.297 4.120 -0.001 0.000 0.260 76 V C 0.987 177.091 176.094 0.018 0.000 1.054 76 V CA 0.278 62.608 62.300 0.051 0.000 0.967 76 V CB 0.547 32.397 31.823 0.044 0.000 1.036 76 V HN 1.033 nan 8.190 nan 0.000 0.481 77 E N 3.489 123.697 120.200 0.015 0.000 2.452 77 E HA 0.281 4.630 4.350 -0.001 0.000 0.197 77 E C 1.644 178.238 176.600 -0.010 0.000 1.022 77 E CA 0.636 57.041 56.400 0.009 0.000 0.890 77 E CB 0.693 30.408 29.700 0.024 0.000 0.918 77 E HN 1.002 nan 8.360 nan 0.000 0.496 78 G N 1.287 110.067 108.800 -0.034 0.000 2.284 78 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.201 78 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.201 78 G C 0.744 175.611 174.900 -0.056 0.000 0.998 78 G CA -0.078 44.993 45.100 -0.048 0.000 0.651 78 G HN 0.136 nan 8.290 nan 0.000 0.489 79 N N 0.926 119.599 118.700 -0.044 0.000 2.205 79 N HA 0.182 4.922 4.740 -0.001 0.000 0.201 79 N C 0.199 175.672 175.510 -0.061 0.000 1.128 79 N CA 0.272 53.299 53.050 -0.039 0.000 0.867 79 N CB 0.645 39.127 38.487 -0.008 0.000 0.996 79 N HN 0.550 nan 8.380 nan 0.000 0.503 80 E N 1.107 121.238 120.200 -0.115 0.000 2.390 80 E HA 0.163 4.513 4.350 -0.001 0.000 0.261 80 E C -0.129 176.307 176.600 -0.273 0.000 1.076 80 E CA 0.364 56.658 56.400 -0.175 0.000 0.905 80 E CB 0.752 30.227 29.700 -0.375 0.000 0.984 80 E HN 0.062 nan 8.360 nan 0.000 0.427 81 Q N 1.530 121.230 119.800 -0.168 0.000 2.292 81 Q HA 0.374 4.713 4.340 -0.001 0.000 0.270 81 Q C -1.290 174.744 176.000 0.056 0.000 1.024 81 Q CA -0.609 55.120 55.803 -0.122 0.000 0.768 81 Q CB 1.226 29.948 28.738 -0.027 0.000 1.250 81 Q HN 0.353 nan 8.270 nan 0.000 0.447 82 F N 3.278 123.212 119.950 -0.027 0.000 2.388 82 F HA 0.558 5.085 4.527 -0.001 0.000 0.358 82 F C 0.001 175.778 175.800 -0.037 0.000 1.122 82 F CA -1.176 56.802 58.000 -0.037 0.000 1.056 82 F CB 0.672 39.647 39.000 -0.041 0.000 1.155 82 F HN 0.324 nan 8.300 nan 0.000 0.461 83 I N 1.899 122.548 120.570 0.131 0.000 2.533 83 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 83 I C -0.138 175.983 176.117 0.006 0.000 1.056 83 I CA -0.616 60.712 61.300 0.046 0.000 1.057 83 I CB 2.182 40.192 38.000 0.017 0.000 1.240 83 I HN 0.348 nan 8.210 nan 0.000 0.423 84 S N 3.575 119.267 115.700 -0.012 0.000 2.576 84 S HA 0.498 4.967 4.470 -0.001 0.000 0.276 84 S C 0.301 174.868 174.600 -0.055 0.000 1.339 84 S CA -0.661 57.518 58.200 -0.035 0.000 1.039 84 S CB 1.280 64.459 63.200 -0.035 0.000 0.902 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 1.597 124.382 122.820 -0.060 0.000 2.388 85 A HA 0.413 4.732 4.320 -0.001 0.000 0.257 85 A C 1.224 178.760 177.584 -0.079 0.000 1.095 85 A CA -0.310 51.680 52.037 -0.078 0.000 0.791 85 A CB 0.400 19.369 19.000 -0.052 0.000 1.029 85 A HN 0.777 nan 8.150 nan 0.000 0.489 86 S N 0.850 116.482 115.700 -0.113 0.000 2.475 86 S HA 0.160 4.629 4.470 -0.001 0.000 0.224 86 S C 0.617 175.172 174.600 -0.075 0.000 1.042 86 S CA 1.046 59.188 58.200 -0.098 0.000 0.935 86 S CB -0.248 62.862 63.200 -0.150 0.000 0.801 86 S HN 0.882 nan 8.310 nan 0.000 0.509 87 K N 0.032 120.378 120.400 -0.090 0.000 2.578 87 K HA 0.515 4.835 4.320 -0.001 0.000 0.269 87 K C -1.821 174.792 176.600 0.021 0.000 0.941 87 K CA -0.480 55.795 56.287 -0.020 0.000 0.847 87 K CB 1.624 34.110 32.500 -0.023 0.000 1.397 87 K HN 0.023 nan 8.250 nan 0.000 0.422 88 S N 2.827 118.593 115.700 0.110 0.000 2.513 88 S HA 0.640 5.110 4.470 -0.001 0.000 0.299 88 S C -0.932 173.785 174.600 0.195 0.000 1.087 88 S CA -0.722 57.586 58.200 0.180 0.000 1.012 88 S CB 0.788 64.158 63.200 0.283 0.000 1.044 88 S HN 0.495 nan 8.310 nan 0.000 0.485 89 I N 2.559 123.265 120.570 0.226 0.000 2.476 89 I HA 0.310 4.480 4.170 -0.001 0.000 0.281 89 I C -0.642 175.630 176.117 0.258 0.000 1.040 89 I CA -0.699 60.737 61.300 0.227 0.000 1.094 89 I CB 1.601 39.757 38.000 0.261 0.000 1.219 89 I HN 0.250 nan 8.210 nan 0.000 0.450 90 V N 5.051 125.040 119.914 0.125 0.000 2.686 90 V HA 0.075 4.195 4.120 -0.001 0.000 0.295 90 V C 0.784 176.945 176.094 0.112 0.000 1.055 90 V CA -0.355 61.986 62.300 0.068 0.000 1.050 90 V CB 0.865 32.636 31.823 -0.087 0.000 0.984 90 V HN 0.622 nan 8.190 nan 0.000 0.482 91 H N 7.361 126.363 119.070 -0.113 0.000 3.115 91 H HA -0.012 4.543 4.556 -0.001 0.000 0.324 91 H C -1.479 173.736 175.328 -0.187 0.000 1.007 91 H CA -0.738 55.035 56.048 -0.459 0.000 1.385 91 H CB 1.476 30.881 29.762 -0.595 0.000 1.351 91 H HN 0.409 nan 8.280 nan 0.000 0.592 92 P HA -0.097 nan 4.420 nan 0.000 0.218 92 P C 0.632 177.953 177.300 0.034 0.000 1.148 92 P CA 1.121 64.113 63.100 -0.181 0.000 0.822 92 P CB 0.325 31.884 31.700 -0.235 0.000 0.784 93 S N -1.948 113.933 115.700 0.302 0.000 2.574 93 S HA 0.102 4.571 4.470 -0.001 0.000 0.242 93 S C 0.125 174.820 174.600 0.158 0.000 0.982 93 S CA -0.599 57.723 58.200 0.202 0.000 0.977 93 S CB -0.904 62.402 63.200 0.176 0.000 0.814 93 S HN 0.078 nan 8.310 nan 0.000 0.464 94 Y N 3.908 124.241 120.300 0.055 0.000 2.721 94 Y HA 0.189 4.739 4.550 0.001 0.000 0.329 94 Y C 0.131 176.016 175.900 -0.025 0.000 1.211 94 Y CA -0.472 57.618 58.100 -0.016 0.000 1.512 94 Y CB 0.120 38.573 38.460 -0.011 0.000 1.249 94 Y HN 0.089 nan 8.280 nan 0.000 0.549 95 N N 3.740 122.080 118.700 -0.600 0.000 2.518 95 N HA 0.072 4.812 4.740 -0.001 0.000 0.254 95 N C 0.279 175.266 175.510 -0.872 0.000 0.979 95 N CA 0.284 52.981 53.050 -0.588 0.000 0.930 95 N CB 1.185 39.502 38.487 -0.284 0.000 1.152 95 N HN 0.742 nan 8.380 nan 0.000 0.505 96 S N 2.895 118.052 115.700 -0.905 0.000 2.474 96 S HA -0.030 4.439 4.470 -0.001 0.000 0.235 96 S C 1.161 175.574 174.600 -0.312 0.000 0.997 96 S CA 0.500 58.349 58.200 -0.586 0.000 0.949 96 S CB 0.068 63.106 63.200 -0.270 0.000 0.766 96 S HN 0.474 nan 8.310 nan 0.000 0.517 97 N N 1.987 120.516 118.700 -0.286 0.000 2.207 97 N HA -0.027 4.712 4.740 -0.001 0.000 0.182 97 N C 1.949 177.299 175.510 -0.268 0.000 1.020 97 N CA 1.990 54.906 53.050 -0.224 0.000 0.858 97 N CB -0.632 37.751 38.487 -0.173 0.000 0.991 97 N HN 0.810 nan 8.380 nan 0.000 0.427 98 T N -1.737 112.650 114.554 -0.277 0.000 3.037 98 T HA 0.261 4.611 4.350 -0.001 0.000 0.251 98 T C 1.064 175.552 174.700 -0.353 0.000 1.079 98 T CA -0.036 61.885 62.100 -0.298 0.000 1.067 98 T CB 0.207 68.958 68.868 -0.195 0.000 0.948 98 T HN 0.179 nan 8.240 nan 0.000 0.496 99 L N -0.298 120.754 121.223 -0.284 0.000 4.759 99 L HA -0.165 4.174 4.340 -0.001 0.000 0.419 99 L C 0.121 177.002 176.870 0.018 0.000 1.093 99 L CA 0.218 54.982 54.840 -0.127 0.000 1.037 99 L CB -2.442 39.437 42.059 -0.300 0.000 2.095 99 L HN 0.387 nan 8.230 nan 0.000 0.739 100 N N 2.237 120.917 118.700 -0.033 0.000 2.483 100 N HA 0.120 4.860 4.740 -0.001 0.000 0.264 100 N C 0.666 176.215 175.510 0.066 0.000 1.197 100 N CA 0.733 53.800 53.050 0.028 0.000 0.927 100 N CB 0.273 38.749 38.487 -0.017 0.000 1.065 100 N HN 0.245 nan 8.380 nan 0.000 0.461 101 N N 1.051 119.787 118.700 0.059 0.000 2.780 101 N HA -0.218 4.521 4.740 -0.001 0.000 0.247 101 N C -1.360 174.115 175.510 -0.058 0.000 1.076 101 N CA 0.424 53.413 53.050 -0.103 0.000 0.688 101 N CB -1.179 37.120 38.487 -0.313 0.000 0.957 101 N HN 0.654 nan 8.380 nan 0.000 0.551 102 D N 1.338 121.746 120.400 0.013 0.000 2.517 102 D HA 0.479 5.118 4.640 -0.001 0.000 0.220 102 D C -0.047 176.156 176.300 -0.162 0.000 1.158 102 D CA 0.027 54.025 54.000 -0.003 0.000 0.992 102 D CB -0.126 40.786 40.800 0.187 0.000 1.058 102 D HN 0.493 nan 8.370 nan 0.000 0.516 103 I N 2.826 123.238 120.570 -0.263 0.000 2.775 103 I HA 0.399 4.568 4.170 -0.001 0.000 0.295 103 I C -1.560 174.522 176.117 -0.057 0.000 1.287 103 I CA -0.826 60.356 61.300 -0.196 0.000 1.029 103 I CB 1.394 39.148 38.000 -0.410 0.000 1.282 103 I HN 0.257 nan 8.210 nan 0.000 0.426 104 M N 6.610 126.259 119.600 0.081 0.000 2.520 104 M HA 0.613 5.092 4.480 -0.001 0.000 0.283 104 M C -2.282 174.173 176.300 0.259 0.000 1.237 104 M CA -0.812 54.610 55.300 0.204 0.000 0.885 104 M CB 2.388 35.058 32.600 0.117 0.000 1.727 104 M HN 0.394 nan 8.290 nan 0.000 0.468 105 L N 2.839 124.245 121.223 0.305 0.000 2.329 105 L HA 0.715 5.054 4.340 -0.001 0.000 0.279 105 L C -1.133 175.922 176.870 0.308 0.000 1.014 105 L CA -0.751 54.264 54.840 0.292 0.000 0.814 105 L CB 2.171 44.349 42.059 0.198 0.000 1.257 105 L HN 0.703 nan 8.230 nan 0.000 0.424 106 I N 2.961 123.691 120.570 0.267 0.000 2.447 106 I HA 0.331 4.500 4.170 -0.001 0.000 0.287 106 I C -0.384 175.652 176.117 -0.135 0.000 1.023 106 I CA -0.597 60.756 61.300 0.087 0.000 1.083 106 I CB 2.066 40.096 38.000 0.050 0.000 1.245 106 I HN 0.505 nan 8.210 nan 0.000 0.434 107 K N 7.088 127.208 120.400 -0.467 0.000 2.201 107 K HA 0.565 4.884 4.320 -0.001 0.000 0.278 107 K C -0.848 175.450 176.600 -0.504 0.000 1.027 107 K CA -0.563 55.113 56.287 -1.019 0.000 0.909 107 K CB 1.011 32.629 32.500 -1.470 0.000 1.062 107 K HN 0.555 nan 8.250 nan 0.000 0.465 108 L N 4.018 124.989 121.223 -0.421 0.000 2.417 108 L HA 0.129 4.468 4.340 -0.001 0.000 0.268 108 L C 1.422 178.171 176.870 -0.203 0.000 1.158 108 L CA -0.554 54.150 54.840 -0.228 0.000 0.819 108 L CB 0.656 42.627 42.059 -0.147 0.000 1.112 108 L HN 0.655 nan 8.230 nan 0.000 0.458 109 K N 1.501 121.823 120.400 -0.130 0.000 2.152 109 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 109 K C 0.477 177.029 176.600 -0.081 0.000 1.048 109 K CA 1.088 57.318 56.287 -0.096 0.000 0.933 109 K CB 0.054 32.515 32.500 -0.065 0.000 0.721 109 K HN 0.787 nan 8.250 nan 0.000 0.447 110 S N -2.003 113.655 115.700 -0.071 0.000 2.588 110 S HA 0.767 5.237 4.470 -0.001 0.000 0.275 110 S C -0.825 173.745 174.600 -0.049 0.000 1.130 110 S CA -0.717 57.452 58.200 -0.051 0.000 0.855 110 S CB 1.648 64.828 63.200 -0.032 0.000 1.116 110 S HN 0.195 nan 8.310 nan 0.000 0.472 111 A N 1.077 123.878 122.820 -0.032 0.000 2.425 111 A HA 0.699 5.019 4.320 -0.001 0.000 0.249 111 A C 0.738 178.319 177.584 -0.006 0.000 1.084 111 A CA -0.054 51.974 52.037 -0.016 0.000 0.781 111 A CB -0.522 18.479 19.000 0.001 0.000 1.019 111 A HN 1.652 nan 8.150 nan 0.000 0.490 112 A N 2.084 124.907 122.820 0.004 0.000 2.332 112 A HA 0.543 4.863 4.320 -0.001 0.000 0.258 112 A C 0.593 178.185 177.584 0.013 0.000 1.087 112 A CA -0.203 51.841 52.037 0.011 0.000 0.802 112 A CB 0.050 19.066 19.000 0.026 0.000 1.042 112 A HN 0.989 nan 8.150 nan 0.000 0.489 113 S N 1.462 117.167 115.700 0.008 0.000 2.411 113 S HA 0.397 4.867 4.470 -0.001 0.000 0.294 113 S C -0.173 174.436 174.600 0.015 0.000 1.115 113 S CA -0.321 57.883 58.200 0.007 0.000 1.071 113 S CB -0.084 63.114 63.200 -0.003 0.000 0.967 113 S HN 0.476 nan 8.310 nan 0.000 0.488 114 L N 4.664 125.900 121.223 0.022 0.000 2.331 114 L HA 0.417 4.756 4.340 -0.001 0.000 0.278 114 L C 0.442 177.326 176.870 0.023 0.000 1.106 114 L CA -0.404 54.453 54.840 0.029 0.000 0.824 114 L CB -0.010 42.071 42.059 0.038 0.000 1.142 114 L HN 0.712 nan 8.230 nan 0.000 0.443 115 N N -0.559 118.156 118.700 0.024 0.000 3.506 115 N HA 0.209 4.949 4.740 -0.001 0.000 0.331 115 N C 0.479 176.003 175.510 0.023 0.000 1.631 115 N CA -0.247 52.814 53.050 0.019 0.000 0.786 115 N CB 0.364 38.858 38.487 0.011 0.000 2.023 115 N HN 0.310 nan 8.380 nan 0.000 0.621 116 S N -0.822 114.889 115.700 0.019 0.000 2.419 116 S HA -0.078 4.392 4.470 -0.001 0.000 0.233 116 S C 1.233 175.845 174.600 0.019 0.000 1.016 116 S CA 0.740 58.952 58.200 0.020 0.000 0.974 116 S CB -0.433 62.776 63.200 0.015 0.000 0.786 116 S HN 0.552 nan 8.310 nan 0.000 0.492 117 R N -0.057 120.451 120.500 0.014 0.000 2.334 117 R HA 0.379 4.719 4.340 -0.001 0.000 0.212 117 R C -0.754 175.554 176.300 0.013 0.000 0.897 117 R CA 0.095 56.200 56.100 0.008 0.000 1.056 117 R CB 0.811 31.114 30.300 0.006 0.000 1.046 117 R HN 0.256 nan 8.270 nan 0.000 0.513 118 V N 1.171 121.100 119.914 0.025 0.000 2.419 118 V HA 0.655 4.774 4.120 -0.001 0.000 0.287 118 V C -0.748 175.379 176.094 0.056 0.000 1.017 118 V CA -0.747 61.577 62.300 0.039 0.000 0.844 118 V CB 1.347 33.191 31.823 0.035 0.000 1.011 118 V HN 0.204 nan 8.190 nan 0.000 0.429 119 A N 3.460 126.329 122.820 0.083 0.000 2.556 119 A HA 0.944 5.263 4.320 -0.001 0.000 0.294 119 A C -0.122 177.552 177.584 0.149 0.000 1.091 119 A CA -0.402 51.697 52.037 0.103 0.000 0.704 119 A CB 2.023 21.086 19.000 0.105 0.000 1.300 119 A HN 0.923 nan 8.150 nan 0.000 0.406 120 S N 0.081 115.855 115.700 0.124 0.000 2.632 120 S HA 0.659 5.128 4.470 -0.001 0.000 0.271 120 S C -0.202 174.460 174.600 0.104 0.000 1.260 120 S CA -0.332 57.943 58.200 0.124 0.000 1.010 120 S CB 0.976 64.228 63.200 0.086 0.000 0.965 120 S HN 1.190 nan 8.310 nan 0.000 0.534 121 I N 1.762 122.354 120.570 0.036 0.000 2.412 121 I HA 0.484 4.653 4.170 -0.001 0.000 0.296 121 I C 0.263 176.335 176.117 -0.076 0.000 0.987 121 I CA -0.274 60.947 61.300 -0.131 0.000 1.180 121 I CB 1.811 39.510 38.000 -0.503 0.000 1.340 121 I HN 0.916 nan 8.210 nan 0.000 0.455 122 S N 7.240 122.895 115.700 -0.076 0.000 2.565 122 S HA 0.458 4.927 4.470 -0.001 0.000 0.276 122 S C -0.118 174.455 174.600 -0.045 0.000 1.326 122 S CA -0.616 57.558 58.200 -0.042 0.000 1.045 122 S CB 0.271 63.453 63.200 -0.029 0.000 0.918 122 S HN 0.587 nan 8.310 nan 0.000 0.505 123 L N 4.695 125.905 121.223 -0.021 0.000 2.436 123 L HA 0.423 4.762 4.340 -0.001 0.000 0.265 123 L C -1.657 175.210 176.870 -0.005 0.000 1.168 123 L CA -2.021 52.817 54.840 -0.003 0.000 0.815 123 L CB 0.510 42.573 42.059 0.006 0.000 1.109 123 L HN 0.614 nan 8.230 nan 0.000 0.462 124 P HA 0.157 nan 4.420 nan 0.000 0.277 124 P C -0.708 176.593 177.300 0.002 0.000 1.240 124 P CA -0.333 62.766 63.100 -0.002 0.000 0.798 124 P CB 1.126 32.828 31.700 0.004 0.000 0.979 128 c N 2.394 120.972 118.600 -0.036 0.000 2.601 128 c HA 0.763 5.333 4.570 -0.001 0.000 0.409 128 c C 1.366 175.402 174.090 -0.090 0.000 1.293 128 c CA -0.170 56.125 56.329 -0.055 0.000 2.101 128 c CB -0.298 42.185 42.510 -0.046 0.000 2.639 128 c HN 0.995 nan 8.230 nan 0.000 0.592 129 A N 3.688 126.422 122.820 -0.143 0.000 2.340 129 A HA 0.578 4.897 4.320 -0.001 0.000 0.268 129 A C 0.426 177.896 177.584 -0.190 0.000 1.100 129 A CA -0.035 51.900 52.037 -0.170 0.000 0.803 129 A CB 0.322 19.189 19.000 -0.221 0.000 1.043 129 A HN 0.895 nan 8.150 nan 0.000 0.488 133 G N 0.522 109.275 108.800 -0.078 0.000 2.217 133 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.246 133 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.246 133 G C 0.525 175.383 174.900 -0.071 0.000 0.990 133 G CA 0.622 45.683 45.100 -0.065 0.000 0.627 133 G HN 1.716 nan 8.290 nan 0.000 0.522 134 T N 1.370 115.870 114.554 -0.091 0.000 2.888 134 T HA 0.433 4.783 4.350 -0.001 0.000 0.301 134 T C 0.342 174.991 174.700 -0.085 0.000 1.001 134 T CA 0.511 62.559 62.100 -0.088 0.000 1.147 134 T CB 1.505 70.302 68.868 -0.120 0.000 0.931 134 T HN 0.467 nan 8.240 nan 0.000 0.541 135 Q N 1.562 121.328 119.800 -0.057 0.000 2.261 135 Q HA 0.446 4.785 4.340 -0.001 0.000 0.252 135 Q C -0.988 174.990 176.000 -0.036 0.000 0.915 135 Q CA -0.187 55.592 55.803 -0.039 0.000 0.915 135 Q CB 0.441 29.174 28.738 -0.008 0.000 1.204 135 Q HN 0.805 nan 8.270 nan 0.000 0.421 136 c N 2.386 120.966 118.600 -0.033 0.000 3.044 136 c HA 0.686 5.255 4.570 -0.001 0.000 0.315 136 c C -1.244 172.852 174.090 0.010 0.000 1.320 136 c CA -0.987 55.327 56.329 -0.026 0.000 1.582 136 c CB 1.295 43.769 42.510 -0.061 0.000 2.039 136 c HN 0.839 nan 8.230 nan 0.000 0.466 137 L N 1.857 123.096 121.223 0.027 0.000 2.313 137 L HA 0.755 5.094 4.340 -0.001 0.000 0.283 137 L C -0.928 175.962 176.870 0.034 0.000 1.013 137 L CA -0.027 54.846 54.840 0.055 0.000 0.816 137 L CB 0.594 42.708 42.059 0.092 0.000 1.236 137 L HN 0.581 nan 8.230 nan 0.000 0.419 138 I N 4.002 124.579 120.570 0.013 0.000 2.530 138 I HA 0.664 4.834 4.170 -0.001 0.000 0.297 138 I C -0.388 175.711 176.117 -0.030 0.000 1.011 138 I CA -0.314 60.990 61.300 0.006 0.000 1.107 138 I CB 2.098 40.100 38.000 0.003 0.000 1.285 138 I HN 0.750 nan 8.210 nan 0.000 0.436 139 S N 3.069 118.745 115.700 -0.040 0.000 2.579 139 S HA 1.008 5.477 4.470 -0.001 0.000 0.272 139 S C -0.554 173.945 174.600 -0.168 0.000 1.141 139 S CA -0.700 57.405 58.200 -0.158 0.000 0.843 139 S CB 2.428 65.495 63.200 -0.223 0.000 1.122 139 S HN 1.156 nan 8.310 nan 0.000 0.468 140 G N -0.282 108.328 108.800 -0.318 0.000 2.313 140 G HA2 0.368 4.327 3.960 -0.001 0.000 0.296 140 G HA3 0.368 4.327 3.960 -0.001 0.000 0.296 140 G C -1.466 173.226 174.900 -0.348 0.000 1.356 140 G CA -0.818 44.114 45.100 -0.279 0.000 0.833 140 G HN 0.649 nan 8.290 nan 0.000 0.552 141 W N 1.294 122.563 121.300 -0.051 0.000 3.194 141 W HA 0.411 5.070 4.660 -0.001 0.000 0.408 141 W C 1.042 177.584 176.519 0.039 0.000 1.072 141 W CA -0.130 57.146 57.345 -0.115 0.000 1.953 141 W CB 0.785 29.992 29.460 -0.421 0.000 1.091 141 W HN 0.800 nan 8.180 nan 0.000 0.699 142 G N 1.175 110.124 108.800 0.248 0.000 2.621 142 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.271 142 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.271 142 G C 0.046 174.945 174.900 -0.002 0.000 1.236 142 G CA -0.429 44.818 45.100 0.245 0.000 0.958 142 G HN -0.032 nan 8.290 nan 0.000 0.512 143 N N -0.913 117.636 118.700 -0.251 0.000 2.353 143 N HA -0.022 4.717 4.740 -0.001 0.000 0.248 143 N C 1.499 176.857 175.510 -0.253 0.000 1.240 143 N CA 0.887 53.573 53.050 -0.606 0.000 0.862 143 N CB 0.885 39.005 38.487 -0.610 0.000 1.086 143 N HN 0.488 nan 8.380 nan 0.000 0.453 144 T N -1.103 113.317 114.554 -0.223 0.000 3.054 144 T HA 0.257 4.607 4.350 -0.001 0.000 0.255 144 T C 0.049 174.704 174.700 -0.075 0.000 1.035 144 T CA -0.013 62.022 62.100 -0.108 0.000 0.941 144 T CB 0.207 69.032 68.868 -0.073 0.000 1.026 144 T HN 0.196 nan 8.240 nan 0.000 0.533 145 K N 1.677 122.023 120.400 -0.090 0.000 2.259 145 K HA 0.534 4.853 4.320 -0.001 0.000 0.249 145 K C 0.736 177.316 176.600 -0.035 0.000 0.942 145 K CA -0.530 55.727 56.287 -0.050 0.000 0.816 145 K CB 1.903 34.376 32.500 -0.045 0.000 1.155 145 K HN 0.164 nan 8.250 nan 0.000 0.428 146 S N -0.930 114.763 115.700 -0.011 0.000 2.524 146 S HA 0.072 4.542 4.470 -0.001 0.000 0.216 146 S C 0.671 175.277 174.600 0.010 0.000 0.987 146 S CA -0.114 58.089 58.200 0.005 0.000 0.909 146 S CB 0.275 63.483 63.200 0.014 0.000 0.781 146 S HN 0.344 nan 8.310 nan 0.000 0.521 147 S N 0.842 116.544 115.700 0.004 0.000 2.707 147 S HA 0.654 5.123 4.470 -0.001 0.000 0.312 147 S C 0.341 174.945 174.600 0.006 0.000 1.116 147 S CA 0.133 58.338 58.200 0.009 0.000 1.078 147 S CB 0.434 63.640 63.200 0.009 0.000 0.997 147 S HN 1.044 nan 8.310 nan 0.000 0.477 148 G N 3.321 112.130 108.800 0.015 0.000 2.642 148 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.231 148 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.231 148 G C -0.516 174.389 174.900 0.009 0.000 1.338 148 G CA -0.254 44.858 45.100 0.020 0.000 0.883 148 G HN 0.856 nan 8.290 nan 0.000 0.570 149 T N 0.020 114.588 114.554 0.023 0.000 2.921 149 T HA 0.670 5.020 4.350 -0.001 0.000 0.297 149 T C -0.651 174.058 174.700 0.015 0.000 1.013 149 T CA 0.474 62.581 62.100 0.011 0.000 0.990 149 T CB 1.676 70.639 68.868 0.159 0.000 1.023 149 T HN 1.414 nan 8.240 nan 0.000 0.447 150 S N 2.718 118.353 115.700 -0.108 0.000 2.680 150 S HA 0.475 4.944 4.470 -0.001 0.000 0.262 150 S C -1.672 172.837 174.600 -0.151 0.000 1.138 150 S CA -0.554 57.626 58.200 -0.035 0.000 1.072 150 S CB 0.212 63.401 63.200 -0.018 0.000 1.097 150 S HN 0.563 nan 8.310 nan 0.000 0.468 151 Y N 5.021 125.353 120.300 0.054 0.000 2.327 151 Y HA 0.448 4.997 4.550 -0.001 0.000 0.336 151 Y C -1.549 174.391 175.900 0.067 0.000 1.035 151 Y CA -1.458 56.684 58.100 0.070 0.000 1.165 151 Y CB 0.884 39.389 38.460 0.076 0.000 1.181 151 Y HN 0.472 nan 8.280 nan 0.000 0.494 152 P HA 0.173 nan 4.420 nan 0.000 0.279 152 P C -0.510 176.913 177.300 0.204 0.000 1.252 152 P CA -0.338 62.853 63.100 0.152 0.000 0.811 152 P CB 1.770 33.532 31.700 0.103 0.000 1.035 153 D N -0.581 119.916 120.400 0.161 0.000 2.301 153 D HA 0.026 4.665 4.640 -0.001 0.000 0.206 153 D C 0.745 177.200 176.300 0.258 0.000 0.979 153 D CA 0.764 54.850 54.000 0.144 0.000 0.874 153 D CB 0.176 41.024 40.800 0.080 0.000 0.968 153 D HN 0.260 nan 8.370 nan 0.000 0.510 154 V N -0.611 119.460 119.914 0.261 0.000 2.732 154 V HA 0.443 4.562 4.120 -0.001 0.000 0.310 154 V C -0.002 176.139 176.094 0.079 0.000 1.053 154 V CA -1.333 61.119 62.300 0.252 0.000 0.957 154 V CB 1.990 33.881 31.823 0.114 0.000 1.018 154 V HN -0.131 nan 8.190 nan 0.000 0.452 155 L N 3.855 124.992 121.223 -0.143 0.000 2.513 155 L HA 0.335 4.674 4.340 -0.001 0.000 0.272 155 L C 0.268 176.878 176.870 -0.432 0.000 1.187 155 L CA 0.847 55.285 54.840 -0.671 0.000 0.895 155 L CB -0.201 41.419 42.059 -0.732 0.000 1.147 155 L HN 0.730 nan 8.230 nan 0.000 0.483 156 K N 4.188 124.316 120.400 -0.454 0.000 2.156 156 K HA 0.514 4.833 4.320 -0.001 0.000 0.254 156 K C -0.984 175.366 176.600 -0.417 0.000 0.950 156 K CA -0.424 55.654 56.287 -0.349 0.000 0.849 156 K CB 1.665 34.029 32.500 -0.226 0.000 1.100 156 K HN 0.585 nan 8.250 nan 0.000 0.434 157 c N 1.860 120.115 118.600 -0.574 0.000 2.707 157 c HA 0.683 5.252 4.570 -0.001 0.000 0.313 157 c C -0.965 172.834 174.090 -0.485 0.000 1.209 157 c CA -0.819 55.133 56.329 -0.628 0.000 1.635 157 c CB 1.318 43.229 42.510 -0.998 0.000 2.206 157 c HN 0.747 nan 8.230 nan 0.000 0.485 158 L N 2.568 123.706 121.223 -0.141 0.000 2.493 158 L HA 0.535 4.874 4.340 -0.001 0.000 0.265 158 L C -1.033 175.931 176.870 0.157 0.000 0.954 158 L CA -0.230 54.657 54.840 0.079 0.000 0.844 158 L CB 1.273 43.377 42.059 0.074 0.000 1.302 158 L HN 0.624 nan 8.230 nan 0.000 0.405 159 K N 4.075 124.623 120.400 0.246 0.000 2.234 159 K HA 0.856 5.176 4.320 -0.001 0.000 0.277 159 K C -0.935 175.788 176.600 0.206 0.000 1.038 159 K CA -0.342 56.057 56.287 0.187 0.000 0.888 159 K CB 1.539 34.141 32.500 0.170 0.000 1.091 159 K HN 0.736 nan 8.250 nan 0.000 0.467 160 A N 4.468 127.343 122.820 0.091 0.000 2.549 160 A HA 0.620 4.940 4.320 -0.001 0.000 0.297 160 A C -2.816 174.691 177.584 -0.129 0.000 1.061 160 A CA -1.577 50.437 52.037 -0.039 0.000 0.690 160 A CB 1.478 20.449 19.000 -0.049 0.000 1.287 160 A HN 0.402 nan 8.150 nan 0.000 0.402 161 P HA 0.503 nan 4.420 nan 0.000 0.282 161 P C -0.570 176.638 177.300 -0.152 0.000 1.259 161 P CA -0.371 62.632 63.100 -0.162 0.000 0.826 161 P CB 0.756 32.356 31.700 -0.167 0.000 1.064 162 I N 1.550 122.043 120.570 -0.127 0.000 2.496 162 I HA 0.113 4.283 4.170 -0.001 0.000 0.285 162 I C 0.792 176.870 176.117 -0.066 0.000 1.080 162 I CA -0.299 60.940 61.300 -0.103 0.000 1.404 162 I CB 0.087 37.927 38.000 -0.267 0.000 1.403 162 I HN 0.096 nan 8.210 nan 0.000 0.539 163 L N 5.286 126.509 121.223 -0.001 0.000 2.399 163 L HA 0.315 4.655 4.340 -0.001 0.000 0.265 163 L C 0.681 177.561 176.870 0.017 0.000 1.089 163 L CA -0.591 54.250 54.840 0.002 0.000 0.802 163 L CB 1.247 43.321 42.059 0.025 0.000 1.180 163 L HN 0.663 nan 8.230 nan 0.000 0.454 164 S N -1.161 114.545 115.700 0.009 0.000 2.579 164 S HA -0.029 4.440 4.470 -0.001 0.000 0.275 164 S C 0.577 175.200 174.600 0.039 0.000 1.345 164 S CA -0.483 57.724 58.200 0.012 0.000 1.031 164 S CB 1.208 64.412 63.200 0.007 0.000 0.892 164 S HN 0.753 nan 8.310 nan 0.000 0.529 165 D N 1.719 122.142 120.400 0.040 0.000 2.149 165 D HA -0.192 4.447 4.640 -0.001 0.000 0.198 165 D C 2.062 178.395 176.300 0.056 0.000 0.990 165 D CA 1.962 55.997 54.000 0.059 0.000 0.839 165 D CB -0.364 40.465 40.800 0.049 0.000 0.948 165 D HN 0.610 nan 8.370 nan 0.000 0.460 166 S N -1.189 114.535 115.700 0.039 0.000 2.368 166 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 166 S C 2.154 176.775 174.600 0.035 0.000 1.030 166 S CA 1.747 59.968 58.200 0.034 0.000 0.999 166 S CB -0.571 62.642 63.200 0.022 0.000 0.844 166 S HN 0.208 nan 8.310 nan 0.000 0.459 167 S N 0.039 115.758 115.700 0.033 0.000 2.368 167 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 167 S C 2.147 176.771 174.600 0.042 0.000 1.029 167 S CA 1.094 59.311 58.200 0.028 0.000 0.988 167 S CB -0.957 62.258 63.200 0.025 0.000 0.838 167 S HN 0.780 nan 8.310 nan 0.000 0.462 168 c N 1.827 120.470 118.600 0.071 0.000 2.436 168 c HA -0.034 4.536 4.570 -0.001 0.000 0.277 168 c C 2.512 176.692 174.090 0.150 0.000 1.241 168 c CA 1.058 57.459 56.329 0.120 0.000 1.721 168 c CB -1.095 41.490 42.510 0.125 0.000 2.043 168 c HN 0.547 nan 8.230 nan 0.000 0.472 169 K N 0.433 120.903 120.400 0.116 0.000 2.147 169 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 169 K C 2.157 178.810 176.600 0.089 0.000 1.049 169 K CA 1.795 58.153 56.287 0.117 0.000 0.936 169 K CB -0.169 32.382 32.500 0.085 0.000 0.722 169 K HN 0.471 nan 8.250 nan 0.000 0.446 170 S N 0.666 116.397 115.700 0.051 0.000 2.406 170 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 170 S C 2.015 176.599 174.600 -0.026 0.000 1.020 170 S CA 0.921 59.131 58.200 0.017 0.000 0.965 170 S CB 0.034 63.237 63.200 0.005 0.000 0.798 170 S HN 0.394 nan 8.310 nan 0.000 0.488 171 A N 0.142 122.924 122.820 -0.063 0.000 1.968 171 A HA 0.100 4.420 4.320 -0.001 0.000 0.217 171 A C 0.305 177.636 177.584 -0.423 0.000 1.169 171 A CA 0.847 52.722 52.037 -0.270 0.000 0.638 171 A CB -0.235 18.548 19.000 -0.363 0.000 0.812 171 A HN 0.512 nan 8.150 nan 0.000 0.446 172 Y N 0.138 120.473 120.300 0.057 0.000 2.584 172 Y HA 0.301 4.850 4.550 -0.002 0.000 0.358 172 Y C -2.599 173.362 175.900 0.102 0.000 1.028 172 Y CA -3.370 54.795 58.100 0.108 0.000 1.148 172 Y CB 0.562 39.123 38.460 0.170 0.000 1.126 172 Y HN 0.125 nan 8.280 nan 0.000 0.658 173 P HA 0.047 nan 4.420 nan 0.000 0.265 173 P C 1.081 178.457 177.300 0.126 0.000 1.193 173 P CA 1.345 64.515 63.100 0.117 0.000 0.765 173 P CB 1.089 32.830 31.700 0.068 0.000 0.823 174 G N 3.231 112.092 108.800 0.103 0.000 2.175 174 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.265 174 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.265 174 G C 0.684 175.637 174.900 0.088 0.000 0.979 174 G CA 0.632 45.779 45.100 0.079 0.000 0.663 174 G HN 0.598 nan 8.290 nan 0.000 0.533 175 Q N -1.017 118.874 119.800 0.152 0.000 2.245 175 Q HA 0.364 4.703 4.340 -0.001 0.000 0.236 175 Q C 0.721 176.854 176.000 0.222 0.000 0.842 175 Q CA -0.167 55.730 55.803 0.157 0.000 0.945 175 Q CB 1.055 29.938 28.738 0.241 0.000 1.122 175 Q HN 0.501 nan 8.270 nan 0.000 0.506 176 I N 2.418 123.115 120.570 0.210 0.000 2.342 176 I HA 0.167 4.336 4.170 -0.001 0.000 0.291 176 I C 0.828 177.022 176.117 0.128 0.000 1.010 176 I CA 0.047 61.459 61.300 0.187 0.000 1.308 176 I CB 0.820 38.914 38.000 0.157 0.000 1.400 176 I HN 0.075 nan 8.210 nan 0.000 0.488 177 T N 1.342 115.969 114.554 0.121 0.000 2.910 177 T HA 0.246 4.596 4.350 -0.001 0.000 0.279 177 T C 1.168 175.918 174.700 0.085 0.000 0.989 177 T CA -0.184 61.967 62.100 0.084 0.000 0.968 177 T CB 1.292 70.201 68.868 0.068 0.000 1.135 177 T HN 0.575 nan 8.240 nan 0.000 0.562 178 S N 0.048 115.784 115.700 0.061 0.000 2.555 178 S HA -0.026 4.443 4.470 -0.001 0.000 0.230 178 S C 0.870 175.511 174.600 0.067 0.000 0.978 178 S CA 0.059 58.292 58.200 0.055 0.000 0.934 178 S CB -0.675 62.540 63.200 0.025 0.000 0.766 178 S HN 0.685 nan 8.310 nan 0.000 0.533 179 N N 0.877 119.629 118.700 0.086 0.000 2.251 179 N HA 0.373 5.112 4.740 -0.001 0.000 0.217 179 N C -0.485 175.138 175.510 0.189 0.000 1.124 179 N CA 0.219 53.351 53.050 0.136 0.000 0.843 179 N CB 0.319 38.901 38.487 0.159 0.000 1.024 179 N HN 0.525 nan 8.380 nan 0.000 0.501 180 M N 0.360 120.055 119.600 0.158 0.000 2.572 180 M HA 0.479 4.958 4.480 -0.001 0.000 0.299 180 M C -1.291 175.110 176.300 0.168 0.000 1.205 180 M CA -1.028 54.334 55.300 0.103 0.000 0.876 180 M CB 2.524 35.175 32.600 0.085 0.000 1.728 180 M HN -0.041 nan 8.290 nan 0.000 0.458 181 F N -0.870 119.120 119.950 0.065 0.000 2.626 181 F HA 0.820 5.346 4.527 -0.002 0.000 0.311 181 F C -1.475 174.370 175.800 0.075 0.000 1.088 181 F CA -1.289 56.746 58.000 0.058 0.000 0.949 181 F CB 0.767 39.800 39.000 0.054 0.000 1.322 181 F HN 0.476 nan 8.300 nan 0.000 0.461 182 c N 2.190 120.961 118.600 0.286 0.000 2.366 182 c HA 0.922 5.492 4.570 -0.001 0.000 0.345 182 c C 0.066 174.356 174.090 0.334 0.000 1.209 182 c CA -0.034 56.416 56.329 0.202 0.000 2.050 182 c CB 0.555 43.147 42.510 0.136 0.000 2.359 182 c HN 1.055 nan 8.230 nan 0.000 0.527 183 A N 2.547 125.533 122.820 0.278 0.000 2.599 183 A HA 0.609 4.928 4.320 -0.001 0.000 0.281 183 A C -1.442 176.170 177.584 0.046 0.000 1.137 183 A CA -0.366 51.735 52.037 0.105 0.000 0.767 183 A CB 0.210 19.183 19.000 -0.046 0.000 1.266 183 A HN 0.785 nan 8.150 nan 0.000 0.420 184 Y N 2.973 123.305 120.300 0.054 0.000 2.383 184 Y HA 0.274 4.823 4.550 -0.001 0.000 0.344 184 Y C 1.395 177.312 175.900 0.028 0.000 0.986 184 Y CA -0.471 57.651 58.100 0.036 0.000 1.175 184 Y CB 1.033 39.511 38.460 0.031 0.000 1.152 184 Y HN 0.647 nan 8.280 nan 0.000 0.511 185 L N 1.732 123.030 121.223 0.124 0.000 2.191 185 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 185 L C 1.655 178.572 176.870 0.078 0.000 1.103 185 L CA 1.296 56.178 54.840 0.071 0.000 0.769 185 L CB -0.140 41.941 42.059 0.036 0.000 0.908 185 L HN 0.748 nan 8.230 nan 0.000 0.438 186 E N 0.337 120.603 120.200 0.111 0.000 2.427 186 E HA 0.045 4.395 4.350 -0.001 0.000 0.196 186 E C 0.789 177.428 176.600 0.066 0.000 1.028 186 E CA 0.516 56.959 56.400 0.072 0.000 0.864 186 E CB 0.109 29.843 29.700 0.057 0.000 0.813 186 E HN 0.484 nan 8.360 nan 0.000 0.514 187 G N 2.371 111.233 108.800 0.102 0.000 3.402 187 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.686 187 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.686 187 G C -0.774 174.157 174.900 0.051 0.000 0.983 187 G CA -0.119 45.029 45.100 0.080 0.000 0.821 187 G HN 0.121 nan 8.290 nan 0.000 0.500 188 K N 0.618 121.044 120.400 0.044 0.000 7.156 188 K HA -0.036 4.283 4.320 -0.001 0.000 0.723 188 K C -0.453 176.261 176.600 0.189 0.000 2.501 188 K CA 1.439 57.776 56.287 0.084 0.000 1.807 188 K CB -0.150 32.357 32.500 0.011 0.000 1.947 188 K HN 1.034 nan 8.250 nan 0.000 0.300 189 D N -0.234 120.251 120.400 0.142 0.000 2.764 189 D HA 0.240 4.879 4.640 -0.001 0.000 0.293 189 D C -0.991 175.382 176.300 0.122 0.000 1.287 189 D CA 0.134 54.225 54.000 0.153 0.000 0.768 189 D CB 1.358 42.231 40.800 0.121 0.000 1.288 189 D HN 0.360 nan 8.370 nan 0.000 0.426 190 S N -0.471 115.316 115.700 0.146 0.000 2.645 190 S HA 0.727 5.197 4.470 -0.001 0.000 0.266 190 S C 0.129 174.777 174.600 0.080 0.000 1.258 190 S CA -0.407 57.865 58.200 0.120 0.000 0.990 190 S CB 1.413 64.718 63.200 0.176 0.000 0.967 190 S HN 0.655 nan 8.310 nan 0.000 0.556 191 c N -0.097 118.550 118.600 0.078 0.000 3.316 191 c HA 0.462 5.031 4.570 -0.001 0.000 0.360 191 c C -0.759 173.402 174.090 0.118 0.000 1.560 191 c CA -0.548 55.824 56.329 0.072 0.000 1.229 191 c CB 1.251 43.776 42.510 0.026 0.000 1.823 191 c HN 1.026 nan 8.230 nan 0.000 0.440 192 Q N 0.426 120.308 119.800 0.137 0.000 2.262 192 Q HA 0.347 4.686 4.340 -0.001 0.000 0.298 192 Q C 1.065 177.266 176.000 0.334 0.000 1.083 192 Q CA 1.789 57.727 55.803 0.225 0.000 0.962 192 Q CB 0.180 29.061 28.738 0.238 0.000 1.104 192 Q HN 1.447 nan 8.270 nan 0.000 0.376 193 G N 3.740 112.738 108.800 0.330 0.000 2.213 193 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.226 193 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.226 193 G C -0.059 175.074 174.900 0.387 0.000 0.992 193 G CA 0.041 45.390 45.100 0.414 0.000 0.632 193 G HN 0.643 nan 8.290 nan 0.000 0.511 197 G N 0.679 109.542 108.800 0.104 0.000 2.634 197 G HA2 0.555 4.515 3.960 -0.001 0.000 0.255 197 G HA3 0.555 4.515 3.960 -0.001 0.000 0.255 197 G C -2.435 172.552 174.900 0.145 0.000 1.205 197 G CA -0.868 44.310 45.100 0.130 0.000 0.884 197 G HN 0.122 nan 8.290 nan 0.000 0.549 198 P HA 0.360 nan 4.420 nan 0.000 0.284 198 P C -0.787 176.586 177.300 0.123 0.000 1.258 198 P CA -0.525 62.670 63.100 0.157 0.000 0.824 198 P CB 1.872 33.728 31.700 0.260 0.000 1.038 199 V N 3.167 123.133 119.914 0.087 0.000 2.349 199 V HA 0.226 4.345 4.120 -0.001 0.000 0.284 199 V C 0.147 176.256 176.094 0.025 0.000 1.014 199 V CA -0.656 61.660 62.300 0.028 0.000 0.826 199 V CB 1.683 33.490 31.823 -0.027 0.000 1.009 199 V HN 0.255 nan 8.190 nan 0.000 0.431 200 V N 3.959 123.877 119.914 0.007 0.000 2.435 200 V HA 0.495 4.615 4.120 -0.001 0.000 0.290 200 V C -0.213 175.865 176.094 -0.027 0.000 1.030 200 V CA -0.283 61.992 62.300 -0.043 0.000 0.881 200 V CB 1.727 33.510 31.823 -0.067 0.000 0.983 200 V HN 0.976 nan 8.190 nan 0.000 0.445 201 c N 2.785 121.356 118.600 -0.047 0.000 2.381 201 c HA 0.524 5.093 4.570 -0.001 0.000 0.328 201 c C 0.749 174.812 174.090 -0.045 0.000 1.190 201 c CA -0.853 55.447 56.329 -0.049 0.000 1.369 201 c CB 0.434 42.895 42.510 -0.083 0.000 2.029 201 c HN 1.021 nan 8.230 nan 0.000 0.448 202 S N 1.342 117.025 115.700 -0.028 0.000 3.682 202 S HA -0.110 4.360 4.470 -0.001 0.000 0.354 202 S C 1.204 175.788 174.600 -0.026 0.000 1.034 202 S CA 1.561 59.747 58.200 -0.023 0.000 1.084 202 S CB -1.494 61.687 63.200 -0.031 0.000 0.903 202 S HN 2.481 nan 8.310 nan 0.000 0.470 203 G N -0.696 108.089 108.800 -0.025 0.000 2.155 203 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.257 203 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.257 203 G C 0.014 174.871 174.900 -0.073 0.000 0.983 203 G CA 0.997 46.075 45.100 -0.036 0.000 0.676 203 G HN 0.600 nan 8.290 nan 0.000 0.528 210 Q N 2.375 122.203 119.800 0.047 0.000 2.396 210 Q HA 0.507 4.847 4.340 -0.001 0.000 0.220 210 Q C 0.583 176.772 176.000 0.314 0.000 0.900 210 Q CA 0.871 56.736 55.803 0.105 0.000 0.925 210 Q CB 1.711 30.436 28.738 -0.022 0.000 1.065 210 Q HN 0.776 nan 8.270 nan 0.000 0.535 211 G N 0.012 108.997 108.800 0.309 0.000 2.725 211 G HA2 0.693 4.653 3.960 -0.001 0.000 0.288 211 G HA3 0.693 4.653 3.960 -0.001 0.000 0.288 211 G C -1.359 173.658 174.900 0.195 0.000 1.399 211 G CA -0.572 44.727 45.100 0.332 0.000 0.859 211 G HN 0.017 nan 8.290 nan 0.000 0.479 212 I N 0.551 121.225 120.570 0.174 0.000 2.499 212 I HA 0.251 4.421 4.170 -0.001 0.000 0.288 212 I C -0.113 176.115 176.117 0.185 0.000 1.048 212 I CA -1.045 60.346 61.300 0.151 0.000 1.062 212 I CB 2.406 40.455 38.000 0.081 0.000 1.238 212 I HN 0.146 nan 8.210 nan 0.000 0.426 213 V N 4.998 125.041 119.914 0.215 0.000 2.458 213 V HA -0.022 4.097 4.120 -0.001 0.000 0.287 213 V C 0.857 176.963 176.094 0.019 0.000 1.009 213 V CA 0.754 63.118 62.300 0.108 0.000 1.091 213 V CB 0.703 32.630 31.823 0.175 0.000 0.960 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.130 120.744 115.700 -0.143 0.000 3.249 214 S HA 0.326 4.795 4.470 -0.001 0.000 0.237 214 S C 0.051 174.746 174.600 0.158 0.000 1.007 214 S CA -0.009 58.248 58.200 0.095 0.000 0.811 214 S CB 0.539 63.795 63.200 0.094 0.000 0.832 214 S HN 0.878 nan 8.310 nan 0.000 0.573 215 W N -0.072 121.065 121.300 -0.272 0.000 2.961 215 W HA 0.654 5.313 4.660 -0.001 0.000 0.368 215 W C -0.345 176.013 176.519 -0.267 0.000 1.213 215 W CA -0.474 56.721 57.345 -0.252 0.000 1.173 215 W CB 0.321 29.623 29.460 -0.263 0.000 1.487 215 W HN 0.518 nan 8.180 nan 0.000 0.585 216 G N 0.110 109.017 108.800 0.178 0.000 2.490 216 G HA2 0.441 4.400 3.960 -0.001 0.000 0.308 216 G HA3 0.441 4.400 3.960 -0.001 0.000 0.308 216 G C -2.033 173.024 174.900 0.262 0.000 1.286 216 G CA -0.193 44.905 45.100 -0.004 0.000 0.825 216 G HN 0.666 nan 8.290 nan 0.000 0.479 220 c N 1.169 119.808 118.600 0.065 0.000 3.465 220 c HA 0.800 5.370 4.570 -0.001 0.000 0.193 220 c C -0.513 173.610 174.090 0.054 0.000 1.515 220 c CA -0.779 55.586 56.329 0.060 0.000 1.340 220 c CB -0.994 41.543 42.510 0.045 0.000 1.928 220 c HN 0.643 nan 8.230 nan 0.000 0.510 221 Q N 0.043 119.875 119.800 0.053 0.000 2.920 221 Q HA 0.138 4.478 4.340 -0.001 0.000 0.255 221 Q C -1.106 174.914 176.000 0.033 0.000 0.976 221 Q CA -0.474 55.352 55.803 0.038 0.000 0.862 221 Q CB 0.932 29.691 28.738 0.035 0.000 1.952 221 Q HN 0.600 nan 8.270 nan 0.000 0.489 222 K N 1.043 121.456 120.400 0.021 0.000 2.489 222 K HA 0.077 4.396 4.320 -0.001 0.000 0.278 222 K C 0.001 176.596 176.600 -0.008 0.000 1.000 222 K CA 1.133 57.429 56.287 0.015 0.000 1.012 222 K CB -0.009 32.497 32.500 0.009 0.000 0.903 222 K HN 0.671 nan 8.250 nan 0.000 0.485 223 N N 1.683 120.374 118.700 -0.015 0.000 2.753 223 N HA -0.179 4.561 4.740 -0.001 0.000 0.251 223 N C -1.259 174.169 175.510 -0.137 0.000 1.097 223 N CA 0.894 53.907 53.050 -0.061 0.000 0.786 223 N CB -0.300 38.145 38.487 -0.070 0.000 1.137 223 N HN 0.494 nan 8.380 nan 0.000 0.566 224 K N -0.236 120.115 120.400 -0.082 0.000 2.842 224 K HA 0.272 4.591 4.320 -0.001 0.000 0.176 224 K C -2.610 174.036 176.600 0.077 0.000 1.080 224 K CA -1.184 55.048 56.287 -0.092 0.000 0.954 224 K CB 1.426 33.911 32.500 -0.025 0.000 1.203 224 K HN 0.125 nan 8.250 nan 0.000 0.611 225 P HA 0.073 nan 4.420 nan 0.000 0.274 225 P C 0.471 177.834 177.300 0.106 0.000 1.246 225 P CA -0.128 63.045 63.100 0.122 0.000 0.795 225 P CB 0.808 32.570 31.700 0.103 0.000 1.006 226 G N -0.210 108.628 108.800 0.062 0.000 2.527 226 G HA2 0.415 4.374 3.960 -0.001 0.000 0.248 226 G HA3 0.415 4.374 3.960 -0.001 0.000 0.248 226 G C -0.646 174.007 174.900 -0.411 0.000 1.231 226 G CA -0.371 44.614 45.100 -0.190 0.000 0.838 226 G HN 0.349 nan 8.290 nan 0.000 0.570 227 V N 1.484 120.799 119.914 -0.997 0.000 2.459 227 V HA 0.486 4.605 4.120 -0.001 0.000 0.295 227 V C -1.004 174.314 176.094 -1.294 0.000 1.029 227 V CA -0.625 60.997 62.300 -1.131 0.000 0.874 227 V CB 1.058 31.780 31.823 -1.834 0.000 0.985 227 V HN 0.639 nan 8.190 nan 0.000 0.438 228 Y N 0.668 120.567 120.300 -0.669 0.000 2.499 228 Y HA 0.497 5.046 4.550 -0.001 0.000 0.347 228 Y C 0.735 176.317 175.900 -0.530 0.000 0.987 228 Y CA -0.862 56.846 58.100 -0.653 0.000 1.044 228 Y CB 1.972 39.737 38.460 -1.159 0.000 1.245 228 Y HN 0.534 nan 8.280 nan 0.000 0.461 229 T N 2.599 117.079 114.554 -0.124 0.000 2.870 229 T HA 0.079 4.428 4.350 -0.001 0.000 0.300 229 T C -0.006 174.778 174.700 0.141 0.000 0.989 229 T CA -0.529 61.589 62.100 0.030 0.000 1.139 229 T CB 0.187 69.070 68.868 0.025 0.000 0.920 229 T HN 0.383 nan 8.240 nan 0.000 0.537 230 K N 3.975 124.561 120.400 0.311 0.000 2.183 230 K HA 0.212 4.532 4.320 -0.001 0.000 0.272 230 K C 1.051 177.913 176.600 0.435 0.000 1.113 230 K CA -0.340 56.229 56.287 0.469 0.000 0.949 230 K CB -0.094 32.648 32.500 0.403 0.000 1.365 230 K HN 0.388 nan 8.250 nan 0.000 0.420 231 V N 3.331 123.482 119.914 0.395 0.000 2.469 231 V HA -0.367 3.752 4.120 -0.001 0.000 0.251 231 V C 2.379 178.650 176.094 0.294 0.000 1.064 231 V CA 1.932 64.456 62.300 0.372 0.000 1.066 231 V CB -1.122 30.847 31.823 0.243 0.000 0.667 231 V HN 1.007 nan 8.190 nan 0.000 0.461 232 c N 0.631 119.339 118.600 0.179 0.000 2.410 232 c HA -0.117 4.453 4.570 -0.001 0.000 0.281 232 c C 2.292 176.401 174.090 0.033 0.000 1.318 232 c CA 0.804 57.185 56.329 0.088 0.000 1.776 232 c CB -1.682 40.852 42.510 0.039 0.000 1.942 232 c HN 0.585 nan 8.230 nan 0.000 0.508 233 N N 0.147 118.824 118.700 -0.039 0.000 2.494 233 N HA 0.027 4.767 4.740 -0.001 0.000 0.182 233 N C 0.764 176.023 175.510 -0.418 0.000 1.076 233 N CA 1.032 53.910 53.050 -0.287 0.000 0.908 233 N CB -0.403 37.789 38.487 -0.492 0.000 0.967 233 N HN 0.762 nan 8.380 nan 0.000 0.449 234 Y N -0.917 119.465 120.300 0.137 0.000 2.467 234 Y HA 0.255 4.804 4.550 -0.001 0.000 0.250 234 Y C 1.836 177.883 175.900 0.244 0.000 1.155 234 Y CA -0.313 57.929 58.100 0.236 0.000 1.249 234 Y CB 0.117 38.751 38.460 0.289 0.000 1.146 234 Y HN -0.208 nan 8.280 nan 0.000 0.524 235 V N -0.890 119.161 119.914 0.228 0.000 2.332 235 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 235 V C 2.268 178.430 176.094 0.115 0.000 1.055 235 V CA 2.409 64.795 62.300 0.144 0.000 1.038 235 V CB -0.646 31.224 31.823 0.079 0.000 0.651 235 V HN 0.361 nan 8.190 nan 0.000 0.450 236 S N -1.627 114.147 115.700 0.125 0.000 2.356 236 S HA -0.248 4.221 4.470 -0.001 0.000 0.223 236 S C 1.515 176.199 174.600 0.140 0.000 1.032 236 S CA 1.888 60.147 58.200 0.098 0.000 1.005 236 S CB -0.425 62.834 63.200 0.100 0.000 0.867 236 S HN 0.786 nan 8.310 nan 0.000 0.449 237 W N 2.228 123.565 121.300 0.061 0.000 2.355 237 W HA -0.086 4.575 4.660 0.001 0.000 0.309 237 W C 1.651 178.173 176.519 0.005 0.000 1.206 237 W CA 1.175 58.555 57.345 0.058 0.000 1.284 237 W CB -0.556 28.997 29.460 0.156 0.000 1.145 237 W HN 0.216 nan 8.180 nan 0.000 0.502 238 I N 0.977 121.505 120.570 -0.069 0.000 2.127 238 I HA -0.363 3.806 4.170 -0.001 0.000 0.241 238 I C 2.409 178.281 176.117 -0.409 0.000 1.075 238 I CA 1.931 62.996 61.300 -0.391 0.000 1.334 238 I CB -0.710 37.222 38.000 -0.114 0.000 1.040 238 I HN -0.047 nan 8.210 nan 0.000 0.405 239 K N 0.388 120.657 120.400 -0.219 0.000 2.057 239 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 239 K C 2.188 178.639 176.600 -0.248 0.000 1.049 239 K CA 1.294 57.451 56.287 -0.216 0.000 0.931 239 K CB -0.181 32.252 32.500 -0.112 0.000 0.714 239 K HN 0.415 nan 8.250 nan 0.000 0.440 240 Q N 0.002 119.673 119.800 -0.215 0.000 2.084 240 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 240 Q C 2.124 177.957 176.000 -0.278 0.000 0.978 240 Q CA 1.740 57.433 55.803 -0.183 0.000 0.844 240 Q CB -0.215 28.464 28.738 -0.099 0.000 0.898 240 Q HN 0.311 nan 8.270 nan 0.000 0.426 241 T N 2.430 116.702 114.554 -0.470 0.000 2.708 241 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 241 T C 2.032 176.375 174.700 -0.595 0.000 1.037 241 T CA 1.469 63.231 62.100 -0.563 0.000 1.146 241 T CB -0.368 67.941 68.868 -0.933 0.000 0.865 241 T HN 0.452 nan 8.240 nan 0.000 0.435 242 I N 0.733 120.830 120.570 -0.788 0.000 2.226 242 I HA -0.071 4.098 4.170 -0.001 0.000 0.245 242 I C 2.643 178.543 176.117 -0.363 0.000 1.100 242 I CA 1.678 62.427 61.300 -0.918 0.000 1.374 242 I CB -0.867 36.398 38.000 -1.226 0.000 1.057 242 I HN 0.137 nan 8.210 nan 0.000 0.413 243 A N 0.487 123.150 122.820 -0.262 0.000 2.121 243 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 243 A C 2.169 179.713 177.584 -0.066 0.000 1.154 243 A CA 1.711 53.674 52.037 -0.124 0.000 0.679 243 A CB -0.454 18.481 19.000 -0.110 0.000 0.795 243 A HN 0.561 nan 8.150 nan 0.000 0.458 244 S N -0.627 115.032 115.700 -0.068 0.000 2.701 244 S HA 0.220 4.690 4.470 -0.001 0.000 0.242 244 S C 0.250 174.871 174.600 0.036 0.000 1.025 244 S CA -0.603 57.587 58.200 -0.017 0.000 1.016 244 S CB 0.062 63.241 63.200 -0.035 0.000 0.977 244 S HN 0.586 nan 8.310 nan 0.000 0.546 245 N N 0.000 118.760 118.700 0.100 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.182 53.050 0.219 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667