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 2aqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCTTXG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.026 58.000 0.044 0.000 1.383 1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 2 N N 3.284 122.006 118.700 0.037 0.000 2.430 2 N HA 0.441 5.181 4.740 -0.001 0.000 0.265 2 N C -0.531 174.915 175.510 -0.107 0.000 1.100 2 N CA 0.174 53.215 53.050 -0.016 0.000 0.961 2 N CB 1.472 39.976 38.487 0.029 0.000 1.075 2 N HN 0.299 nan 8.380 nan 0.000 0.478 3 L N 3.605 124.731 121.223 -0.162 0.000 2.331 3 L HA 0.562 4.902 4.340 -0.001 0.000 0.275 3 L C -1.949 174.868 176.870 -0.088 0.000 1.022 3 L CA -1.906 52.827 54.840 -0.179 0.000 0.812 3 L CB 1.568 43.465 42.059 -0.270 0.000 1.257 3 L HN 0.252 nan 8.230 nan 0.000 0.435 4 P HA 0.305 nan 4.420 nan 0.000 0.281 4 P C -2.628 174.643 177.300 -0.050 0.000 1.249 4 P CA -1.332 61.746 63.100 -0.037 0.000 0.810 4 P CB 0.239 31.925 31.700 -0.022 0.000 1.008 5 P HA 0.411 nan 4.420 nan 0.000 0.276 5 P C 0.008 177.262 177.300 -0.076 0.000 1.252 5 P CA 0.298 63.367 63.100 -0.051 0.000 0.802 5 P CB 0.379 32.063 31.700 -0.026 0.000 1.035 6 G N 0.587 109.325 108.800 -0.104 0.000 2.539 6 G HA2 0.061 4.020 3.960 -0.001 0.000 0.686 6 G HA3 0.061 4.020 3.960 -0.001 0.000 0.686 6 G C -1.044 173.691 174.900 -0.276 0.000 1.258 6 G CA -0.436 44.580 45.100 -0.140 0.000 0.846 6 G HN 0.990 nan 8.290 nan 0.000 0.647 7 N N -1.661 116.877 118.700 -0.271 0.000 2.741 7 N HA 0.735 5.475 4.740 -0.001 0.000 0.310 7 N C 0.085 175.338 175.510 -0.428 0.000 1.295 7 N CA -0.951 51.871 53.050 -0.380 0.000 0.893 7 N CB 0.783 39.186 38.487 -0.140 0.000 1.247 7 N HN 0.493 nan 8.380 nan 0.000 0.596 8 Y N -1.499 118.824 120.300 0.038 0.000 2.584 8 Y HA 0.426 4.975 4.550 -0.001 0.000 0.254 8 Y C 1.078 176.998 175.900 0.033 0.000 1.177 8 Y CA -0.497 57.628 58.100 0.041 0.000 1.216 8 Y CB 0.185 38.676 38.460 0.050 0.000 1.172 8 Y HN 0.462 nan 8.280 nan 0.000 0.529 9 K N 0.844 121.315 120.400 0.119 0.000 2.209 9 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 9 K C 0.331 176.970 176.600 0.065 0.000 1.048 9 K CA 1.179 57.515 56.287 0.082 0.000 0.940 9 K CB 0.132 32.659 32.500 0.045 0.000 0.729 9 K HN 0.218 nan 8.250 nan 0.000 0.451 10 K N 0.264 120.700 120.400 0.060 0.000 2.395 10 K HA 0.311 4.631 4.320 -0.001 0.000 0.247 10 K C -2.707 173.924 176.600 0.053 0.000 0.973 10 K CA -2.318 53.995 56.287 0.044 0.000 0.828 10 K CB 2.027 34.542 32.500 0.025 0.000 1.272 10 K HN -0.195 nan 8.250 nan 0.000 0.439 11 P HA 0.150 nan 4.420 nan 0.000 0.274 11 P C -1.091 176.229 177.300 0.032 0.000 1.246 11 P CA -0.266 62.851 63.100 0.029 0.000 0.795 11 P CB 0.806 32.508 31.700 0.003 0.000 1.006 12 K N 0.561 120.983 120.400 0.037 0.000 2.495 12 K HA 0.557 4.877 4.320 -0.001 0.000 0.268 12 K C -0.517 176.117 176.600 0.056 0.000 1.008 12 K CA -0.890 55.429 56.287 0.054 0.000 0.882 12 K CB 1.564 34.115 32.500 0.084 0.000 1.443 12 K HN 0.419 nan 8.250 nan 0.000 0.447 13 L N 1.982 123.266 121.223 0.101 0.000 2.307 13 L HA 0.506 4.846 4.340 -0.001 0.000 0.284 13 L C -0.262 176.797 176.870 0.315 0.000 1.023 13 L CA -0.905 54.034 54.840 0.165 0.000 0.810 13 L CB 0.908 43.032 42.059 0.107 0.000 1.231 13 L HN 0.271 nan 8.230 nan 0.000 0.423 14 L N 3.917 125.350 121.223 0.351 0.000 2.283 14 L HA 0.318 4.658 4.340 -0.001 0.000 0.281 14 L C -0.876 176.326 176.870 0.552 0.000 1.033 14 L CA -0.524 54.534 54.840 0.364 0.000 0.848 14 L CB 0.753 42.847 42.059 0.058 0.000 1.226 14 L HN 0.465 nan 8.230 nan 0.000 0.429 15 Y N 3.505 123.999 120.300 0.324 0.000 2.350 15 Y HA 0.206 4.756 4.550 -0.000 0.000 0.340 15 Y C 0.230 176.105 175.900 -0.042 0.000 1.006 15 Y CA -0.315 57.742 58.100 -0.071 0.000 1.166 15 Y CB 1.023 39.311 38.460 -0.286 0.000 1.168 15 Y HN 0.591 nan 8.280 nan 0.000 0.502 16 C N 5.978 124.880 119.300 -0.665 0.000 2.536 16 C HA 0.168 4.627 4.460 -0.001 0.000 0.396 16 C C 1.932 176.364 174.990 -0.930 0.000 1.279 16 C CA 0.391 58.833 59.018 -0.961 0.000 2.148 16 C CB -0.248 26.984 27.740 -0.846 0.000 2.584 16 C HN 1.043 nan 8.230 nan 0.000 0.579 17 T N 1.789 115.953 114.554 -0.650 0.000 3.025 17 T HA -0.036 4.313 4.350 -0.001 0.000 0.270 17 T C 0.793 175.267 174.700 -0.376 0.000 1.126 17 T CA 1.331 63.183 62.100 -0.412 0.000 1.105 17 T CB -0.807 67.852 68.868 -0.348 0.000 0.884 17 T HN 0.915 nan 8.240 nan 0.000 0.522 21 H N -0.797 117.932 119.070 -0.568 0.000 2.821 21 H HA 0.677 5.232 4.556 -0.000 0.000 0.373 21 H C -1.116 173.987 175.328 -0.376 0.000 1.165 21 H CA -0.716 55.145 56.048 -0.311 0.000 1.154 21 H CB 1.531 31.220 29.762 -0.121 0.000 1.765 21 H HN 0.022 nan 8.280 nan 0.000 0.549 22 F N 1.211 121.273 119.950 0.186 0.000 2.384 22 F HA 0.177 4.703 4.527 -0.001 0.000 0.338 22 F C 0.181 176.081 175.800 0.166 0.000 1.103 22 F CA -0.750 57.373 58.000 0.205 0.000 1.157 22 F CB 0.644 39.767 39.000 0.204 0.000 1.167 22 F HN 0.266 nan 8.300 nan 0.000 0.529 23 L N 4.498 125.926 121.223 0.342 0.000 2.455 23 L HA 0.260 4.600 4.340 -0.001 0.000 0.272 23 L C -0.115 176.838 176.870 0.139 0.000 1.174 23 L CA 0.284 55.235 54.840 0.186 0.000 0.869 23 L CB 0.094 42.181 42.059 0.047 0.000 1.130 23 L HN 0.671 nan 8.230 nan 0.000 0.474 24 R N 5.449 126.007 120.500 0.097 0.000 2.575 24 R HA 0.599 4.939 4.340 -0.001 0.000 0.293 24 R C -1.492 174.828 176.300 0.034 0.000 0.983 24 R CA -0.624 55.528 56.100 0.085 0.000 0.887 24 R CB 1.064 31.433 30.300 0.116 0.000 1.184 24 R HN 0.737 nan 8.270 nan 0.000 0.445 25 I N 6.376 126.962 120.570 0.026 0.000 2.354 25 I HA 0.251 4.421 4.170 -0.001 0.000 0.286 25 I C -0.160 175.921 176.117 -0.060 0.000 1.007 25 I CA -0.662 60.629 61.300 -0.014 0.000 1.167 25 I CB 1.438 39.424 38.000 -0.024 0.000 1.320 25 I HN 0.447 nan 8.210 nan 0.000 0.458 26 L N 7.786 128.939 121.223 -0.116 0.000 2.418 26 L HA 0.273 4.613 4.340 -0.001 0.000 0.265 26 L C -1.316 175.422 176.870 -0.220 0.000 1.143 26 L CA -1.450 53.224 54.840 -0.276 0.000 0.809 26 L CB 0.721 42.669 42.059 -0.184 0.000 1.124 26 L HN 0.302 nan 8.230 nan 0.000 0.456 27 P HA -0.201 nan 4.420 nan 0.000 0.216 27 P C 0.601 177.866 177.300 -0.059 0.000 1.150 27 P CA 1.219 64.242 63.100 -0.128 0.000 0.843 27 P CB 0.013 31.647 31.700 -0.110 0.000 0.787 28 D N -1.932 118.431 120.400 -0.061 0.000 2.352 28 D HA 0.050 4.690 4.640 -0.001 0.000 0.232 28 D C 1.384 177.688 176.300 0.006 0.000 1.055 28 D CA 0.715 54.702 54.000 -0.021 0.000 0.891 28 D CB -0.988 39.798 40.800 -0.023 0.000 0.897 28 D HN 0.260 nan 8.370 nan 0.000 0.529 29 G N -0.783 108.023 108.800 0.010 0.000 2.175 29 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.244 29 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.244 29 G C 0.425 175.367 174.900 0.069 0.000 0.982 29 G CA 0.249 45.388 45.100 0.064 0.000 0.641 29 G HN 0.471 nan 8.290 nan 0.000 0.527 30 T N 0.644 115.211 114.554 0.022 0.000 2.918 30 T HA 0.510 4.859 4.350 -0.001 0.000 0.302 30 T C 0.194 174.901 174.700 0.011 0.000 1.045 30 T CA 0.268 62.380 62.100 0.019 0.000 1.114 30 T CB 2.186 71.050 68.868 -0.007 0.000 0.965 30 T HN 0.544 nan 8.240 nan 0.000 0.540 31 V N 4.424 124.351 119.914 0.021 0.000 2.588 31 V HA 0.594 4.714 4.120 -0.001 0.000 0.304 31 V C -0.483 175.612 176.094 0.003 0.000 1.042 31 V CA -0.742 61.563 62.300 0.009 0.000 0.877 31 V CB 1.905 33.735 31.823 0.012 0.000 0.996 31 V HN 1.107 nan 8.190 nan 0.000 0.425 32 D N 3.061 123.463 120.400 0.004 0.000 3.309 32 D HA 0.604 5.243 4.640 -0.001 0.000 0.335 32 D C -0.247 176.062 176.300 0.014 0.000 1.393 32 D CA -0.140 53.855 54.000 -0.009 0.000 0.963 32 D CB 1.477 42.266 40.800 -0.019 0.000 1.431 32 D HN 0.746 nan 8.370 nan 0.000 0.583 33 G N -1.638 107.155 108.800 -0.012 0.000 2.563 33 G HA2 0.553 4.512 3.960 -0.001 0.000 0.302 33 G HA3 0.553 4.512 3.960 -0.001 0.000 0.302 33 G C -1.386 173.629 174.900 0.192 0.000 1.301 33 G CA -0.467 44.676 45.100 0.072 0.000 0.965 33 G HN 0.526 nan 8.290 nan 0.000 0.480 34 T N -0.699 114.063 114.554 0.346 0.000 2.903 34 T HA 0.439 4.789 4.350 -0.001 0.000 0.299 34 T C 0.734 175.661 174.700 0.379 0.000 1.093 34 T CA -0.653 61.670 62.100 0.373 0.000 1.002 34 T CB 1.665 70.677 68.868 0.241 0.000 1.127 34 T HN 0.408 nan 8.240 nan 0.000 0.488 35 R N 1.071 121.703 120.500 0.220 0.000 2.300 35 R HA 0.145 4.484 4.340 -0.001 0.000 0.199 35 R C -0.226 176.237 176.300 0.272 0.000 0.920 35 R CA -0.070 56.117 56.100 0.145 0.000 1.046 35 R CB 0.160 30.420 30.300 -0.066 0.000 0.984 35 R HN 0.502 nan 8.270 nan 0.000 0.493 36 D N 1.040 121.569 120.400 0.214 0.000 2.352 36 D HA 0.029 4.668 4.640 -0.001 0.000 0.245 36 D C 0.796 177.122 176.300 0.043 0.000 1.224 36 D CA 0.063 54.137 54.000 0.122 0.000 0.879 36 D CB 0.693 41.540 40.800 0.078 0.000 1.057 36 D HN -0.143 nan 8.370 nan 0.000 0.491 37 R N 1.889 122.374 120.500 -0.025 0.000 2.237 37 R HA -0.079 4.261 4.340 -0.001 0.000 0.219 37 R C 1.489 177.666 176.300 -0.206 0.000 1.080 37 R CA 0.943 56.875 56.100 -0.279 0.000 0.995 37 R CB 0.078 30.256 30.300 -0.204 0.000 0.875 37 R HN 0.511 nan 8.270 nan 0.000 0.462 38 S N -0.296 115.344 115.700 -0.100 0.000 2.593 38 S HA -0.029 4.441 4.470 -0.001 0.000 0.217 38 S C 0.529 175.081 174.600 -0.080 0.000 0.966 38 S CA -0.356 57.794 58.200 -0.083 0.000 0.914 38 S CB 0.073 63.245 63.200 -0.047 0.000 0.776 38 S HN 0.107 nan 8.310 nan 0.000 0.523 39 D N 1.531 121.889 120.400 -0.070 0.000 2.443 39 D HA 0.008 4.647 4.640 -0.001 0.000 0.239 39 D C 0.334 176.568 176.300 -0.111 0.000 1.136 39 D CA 0.216 54.189 54.000 -0.045 0.000 0.879 39 D CB 0.761 41.575 40.800 0.023 0.000 1.195 39 D HN 0.205 nan 8.370 nan 0.000 0.443 40 Q N 2.046 121.731 119.800 -0.192 0.000 2.320 40 Q HA -0.005 4.335 4.340 -0.001 0.000 0.201 40 Q C 0.129 175.860 176.000 -0.448 0.000 0.910 40 Q CA 0.373 55.985 55.803 -0.319 0.000 0.946 40 Q CB 0.076 28.591 28.738 -0.371 0.000 1.062 40 Q HN 0.557 nan 8.270 nan 0.000 0.503 41 H N -0.704 118.351 119.070 -0.026 0.000 2.581 41 H HA 0.209 4.764 4.556 -0.001 0.000 0.275 41 H C 1.390 176.707 175.328 -0.018 0.000 1.126 41 H CA -0.045 55.990 56.048 -0.021 0.000 1.097 41 H CB 0.436 30.194 29.762 -0.007 0.000 1.626 41 H HN 0.170 nan 8.280 nan 0.000 0.565 42 I N -2.326 118.264 120.570 0.034 0.000 4.018 42 I HA 0.231 4.401 4.170 -0.001 0.000 0.337 42 I C -0.367 175.741 176.117 -0.015 0.000 1.327 42 I CA -0.350 60.966 61.300 0.027 0.000 1.100 42 I CB 0.400 38.400 38.000 -0.001 0.000 1.025 42 I HN -0.129 nan 8.210 nan 0.000 0.396 43 Q N 2.992 122.766 119.800 -0.042 0.000 2.307 43 Q HA 0.590 4.930 4.340 -0.001 0.000 0.259 43 Q C -0.986 174.993 176.000 -0.034 0.000 0.998 43 Q CA 0.559 56.334 55.803 -0.046 0.000 0.923 43 Q CB 1.381 30.081 28.738 -0.062 0.000 1.196 43 Q HN 0.450 nan 8.270 nan 0.000 0.416 44 L N 2.121 123.328 121.223 -0.027 0.000 2.341 44 L HA 0.483 4.823 4.340 -0.001 0.000 0.278 44 L C -0.364 176.492 176.870 -0.023 0.000 1.005 44 L CA -1.201 53.614 54.840 -0.042 0.000 0.818 44 L CB 1.848 43.869 42.059 -0.064 0.000 1.259 44 L HN 0.421 nan 8.230 nan 0.000 0.418 45 Q N 2.896 122.675 119.800 -0.035 0.000 2.340 45 Q HA 0.546 4.885 4.340 -0.001 0.000 0.259 45 Q C -1.397 174.612 176.000 0.013 0.000 0.964 45 Q CA -0.283 55.519 55.803 -0.002 0.000 0.900 45 Q CB 1.391 30.115 28.738 -0.022 0.000 1.228 45 Q HN 0.444 nan 8.270 nan 0.000 0.449 46 L N 2.469 123.740 121.223 0.080 0.000 2.360 46 L HA 0.720 5.059 4.340 -0.001 0.000 0.271 46 L C -0.264 176.594 176.870 -0.020 0.000 1.057 46 L CA 0.080 54.965 54.840 0.074 0.000 0.803 46 L CB 1.855 44.041 42.059 0.211 0.000 1.207 46 L HN 0.869 nan 8.230 nan 0.000 0.445 47 S N 0.528 116.113 115.700 -0.190 0.000 2.541 47 S HA 0.895 5.364 4.470 -0.001 0.000 0.271 47 S C -0.966 173.333 174.600 -0.502 0.000 1.133 47 S CA -0.779 57.228 58.200 -0.322 0.000 0.876 47 S CB 1.698 64.894 63.200 -0.007 0.000 1.105 47 S HN 0.770 nan 8.310 nan 0.000 0.470 48 A N 1.144 123.610 122.820 -0.589 0.000 2.249 48 A HA 0.664 4.984 4.320 -0.001 0.000 0.314 48 A C 0.707 178.187 177.584 -0.173 0.000 1.290 48 A CA -0.486 51.322 52.037 -0.383 0.000 0.893 48 A CB 0.655 19.497 19.000 -0.262 0.000 1.165 48 A HN 0.923 nan 8.150 nan 0.000 0.530 49 E N 1.561 121.640 120.200 -0.200 0.000 2.170 49 E HA 0.092 4.442 4.350 -0.001 0.000 0.191 49 E C 0.199 176.752 176.600 -0.079 0.000 0.981 49 E CA 1.302 57.609 56.400 -0.154 0.000 0.830 49 E CB 0.235 29.744 29.700 -0.319 0.000 0.775 49 E HN 0.574 nan 8.360 nan 0.000 0.470 50 S N -1.419 114.242 115.700 -0.065 0.000 2.607 50 S HA 0.402 4.872 4.470 -0.001 0.000 0.273 50 S C -1.247 173.384 174.600 0.051 0.000 1.148 50 S CA -0.828 57.373 58.200 0.002 0.000 0.833 50 S CB 1.867 65.068 63.200 0.000 0.000 1.130 50 S HN -0.077 nan 8.310 nan 0.000 0.470 51 V N 2.368 122.352 119.914 0.117 0.000 2.509 51 V HA 0.331 4.450 4.120 -0.001 0.000 0.297 51 V C 1.514 177.732 176.094 0.207 0.000 1.014 51 V CA 1.693 64.101 62.300 0.180 0.000 1.127 51 V CB -0.217 31.765 31.823 0.265 0.000 0.925 51 V HN 1.391 nan 8.190 nan 0.000 0.480 52 G N 4.002 112.862 108.800 0.099 0.000 2.179 52 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 52 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 52 G C 0.011 174.958 174.900 0.078 0.000 0.977 52 G CA 0.258 45.374 45.100 0.026 0.000 0.641 52 G HN 0.706 nan 8.290 nan 0.000 0.533 53 E N 0.064 120.296 120.200 0.053 0.000 2.155 53 E HA 0.538 4.888 4.350 -0.001 0.000 0.264 53 E C 0.104 176.655 176.600 -0.082 0.000 0.886 53 E CA -0.442 55.956 56.400 -0.002 0.000 0.752 53 E CB 2.461 32.132 29.700 -0.048 0.000 1.133 53 E HN 0.720 nan 8.360 nan 0.000 0.414 54 V N 0.309 120.211 119.914 -0.021 0.000 3.074 54 V HA 0.573 4.693 4.120 -0.001 0.000 0.314 54 V C -1.157 174.930 176.094 -0.012 0.000 1.117 54 V CA -0.824 61.433 62.300 -0.072 0.000 1.014 54 V CB 1.192 33.039 31.823 0.040 0.000 1.057 54 V HN 0.449 nan 8.190 nan 0.000 0.438 55 Y N 1.433 121.778 120.300 0.075 0.000 2.457 55 Y HA 0.762 5.312 4.550 -0.001 0.000 0.333 55 Y C 0.141 176.092 175.900 0.085 0.000 1.119 55 Y CA -1.471 56.727 58.100 0.164 0.000 1.143 55 Y CB 1.833 40.431 38.460 0.230 0.000 1.230 55 Y HN 0.576 nan 8.280 nan 0.000 0.469 56 I N 3.144 123.870 120.570 0.260 0.000 2.448 56 I HA 0.311 4.480 4.170 -0.001 0.000 0.281 56 I C -0.671 175.423 176.117 -0.038 0.000 1.027 56 I CA -0.618 60.686 61.300 0.007 0.000 1.111 56 I CB 1.282 39.161 38.000 -0.201 0.000 1.236 56 I HN 0.385 nan 8.210 nan 0.000 0.452 57 K N 4.214 124.542 120.400 -0.121 0.000 2.259 57 K HA 0.465 4.785 4.320 -0.001 0.000 0.252 57 K C -0.258 176.232 176.600 -0.182 0.000 0.936 57 K CA -0.475 55.653 56.287 -0.265 0.000 0.810 57 K CB 2.024 34.221 32.500 -0.504 0.000 1.143 57 K HN 0.497 nan 8.250 nan 0.000 0.427 58 S N 1.798 117.397 115.700 -0.169 0.000 2.510 58 S HA -0.004 4.466 4.470 -0.001 0.000 0.279 58 S C 1.177 175.718 174.600 -0.098 0.000 1.284 58 S CA 0.023 58.168 58.200 -0.092 0.000 1.059 58 S CB 0.615 63.788 63.200 -0.044 0.000 0.901 58 S HN 0.728 nan 8.310 nan 0.000 0.491 59 T N 1.995 116.507 114.554 -0.070 0.000 2.985 59 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 59 T C 1.423 176.092 174.700 -0.052 0.000 1.076 59 T CA 0.997 63.057 62.100 -0.066 0.000 1.135 59 T CB -0.282 68.554 68.868 -0.053 0.000 0.890 59 T HN 0.645 nan 8.240 nan 0.000 0.480 60 E N 2.080 122.259 120.200 -0.036 0.000 2.076 60 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 60 E C 2.215 178.822 176.600 0.013 0.000 0.979 60 E CA 1.743 58.130 56.400 -0.021 0.000 0.807 60 E CB -0.330 29.346 29.700 -0.039 0.000 0.761 60 E HN 0.732 nan 8.360 nan 0.000 0.454 61 T N -4.637 109.932 114.554 0.026 0.000 2.985 61 T HA 0.348 4.698 4.350 -0.001 0.000 0.254 61 T C 1.503 176.185 174.700 -0.030 0.000 1.021 61 T CA 0.492 62.603 62.100 0.018 0.000 0.957 61 T CB 0.554 69.446 68.868 0.041 0.000 1.047 61 T HN 0.291 nan 8.240 nan 0.000 0.511 62 G N 1.509 110.260 108.800 -0.081 0.000 2.184 62 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.264 62 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.264 62 G C -0.052 174.716 174.900 -0.221 0.000 0.975 62 G CA 0.253 45.261 45.100 -0.153 0.000 0.642 62 G HN 0.704 nan 8.290 nan 0.000 0.536 63 Q N -0.601 119.120 119.800 -0.133 0.000 2.373 63 Q HA 0.494 4.834 4.340 -0.001 0.000 0.255 63 Q C -0.499 175.394 176.000 -0.179 0.000 0.980 63 Q CA -0.042 55.714 55.803 -0.078 0.000 0.882 63 Q CB 0.565 29.294 28.738 -0.016 0.000 1.249 63 Q HN 0.436 nan 8.270 nan 0.000 0.438 64 Y N 0.788 121.036 120.300 -0.087 0.000 2.342 64 Y HA 0.259 4.809 4.550 -0.001 0.000 0.334 64 Y C -0.032 175.803 175.900 -0.108 0.000 1.067 64 Y CA -0.935 57.108 58.100 -0.095 0.000 1.128 64 Y CB 0.786 39.168 38.460 -0.130 0.000 1.200 64 Y HN 0.505 nan 8.280 nan 0.000 0.464 65 L N 3.267 124.535 121.223 0.075 0.000 2.416 65 L HA 0.605 4.944 4.340 -0.001 0.000 0.272 65 L C -0.243 176.700 176.870 0.121 0.000 1.161 65 L CA 0.299 55.139 54.840 -0.001 0.000 0.845 65 L CB -0.114 41.882 42.059 -0.104 0.000 1.119 65 L HN 0.745 nan 8.230 nan 0.000 0.464 66 A N 6.114 128.880 122.820 -0.090 0.000 2.587 66 A HA 0.713 5.032 4.320 -0.001 0.000 0.293 66 A C -1.250 176.357 177.584 0.038 0.000 1.087 66 A CA -0.678 51.303 52.037 -0.094 0.000 0.692 66 A CB 1.384 20.012 19.000 -0.621 0.000 1.291 66 A HN 0.782 nan 8.150 nan 0.000 0.407 67 M N 2.285 122.048 119.600 0.272 0.000 2.253 67 M HA 0.442 4.922 4.480 -0.001 0.000 0.314 67 M C -0.927 175.646 176.300 0.454 0.000 1.019 67 M CA -0.597 54.935 55.300 0.386 0.000 0.932 67 M CB 1.262 34.123 32.600 0.435 0.000 1.606 67 M HN 0.966 nan 8.290 nan 0.000 0.430 68 D N 2.037 122.716 120.400 0.465 0.000 2.414 68 D HA 0.063 4.702 4.640 -0.001 0.000 0.259 68 D C 0.756 177.229 176.300 0.288 0.000 1.269 68 D CA -0.205 53.999 54.000 0.341 0.000 1.028 68 D CB 0.281 41.153 40.800 0.119 0.000 1.093 68 D HN 0.597 nan 8.370 nan 0.000 0.545 69 T N -1.773 112.925 114.554 0.240 0.000 2.929 69 T HA -0.125 4.224 4.350 -0.001 0.000 0.271 69 T C 0.470 175.314 174.700 0.241 0.000 1.085 69 T CA 1.186 63.443 62.100 0.263 0.000 1.125 69 T CB -0.427 68.553 68.868 0.187 0.000 0.874 69 T HN 0.329 nan 8.240 nan 0.000 0.494 70 D N -0.490 119.990 120.400 0.132 0.000 2.402 70 D HA 0.299 4.939 4.640 -0.001 0.000 0.216 70 D C 1.381 177.560 176.300 -0.202 0.000 1.128 70 D CA 0.631 54.650 54.000 0.032 0.000 0.833 70 D CB 0.315 41.115 40.800 -0.000 0.000 0.971 70 D HN 0.514 nan 8.370 nan 0.000 0.503 71 G N 0.958 109.640 108.800 -0.197 0.000 2.157 71 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 71 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 71 G C 0.280 175.086 174.900 -0.157 0.000 0.979 71 G CA -0.190 44.631 45.100 -0.466 0.000 0.650 71 G HN 0.322 nan 8.290 nan 0.000 0.529 72 L N 0.894 122.106 121.223 -0.018 0.000 2.326 72 L HA 0.546 4.885 4.340 -0.001 0.000 0.278 72 L C 1.135 178.115 176.870 0.183 0.000 1.092 72 L CA -0.858 54.010 54.840 0.047 0.000 0.810 72 L CB 1.075 43.156 42.059 0.036 0.000 1.153 72 L HN 0.030 nan 8.230 nan 0.000 0.439 73 L N 3.784 125.095 121.223 0.147 0.000 2.395 73 L HA 0.351 4.691 4.340 -0.001 0.000 0.269 73 L C -0.547 176.470 176.870 0.244 0.000 1.133 73 L CA -0.245 54.700 54.840 0.176 0.000 0.812 73 L CB 0.586 42.691 42.059 0.076 0.000 1.125 73 L HN 0.521 nan 8.230 nan 0.000 0.452 74 Y N 0.033 120.378 120.300 0.075 0.000 2.656 74 Y HA 0.712 5.261 4.550 -0.001 0.000 0.334 74 Y C -0.347 175.595 175.900 0.070 0.000 1.179 74 Y CA -1.480 56.653 58.100 0.055 0.000 1.050 74 Y CB 1.142 39.632 38.460 0.051 0.000 1.308 74 Y HN 0.462 nan 8.280 nan 0.000 0.456 75 G N 1.087 109.942 108.800 0.092 0.000 2.319 75 G HA2 0.450 4.410 3.960 -0.001 0.000 0.308 75 G HA3 0.450 4.410 3.960 -0.001 0.000 0.308 75 G C -1.128 173.829 174.900 0.095 0.000 1.117 75 G CA -0.552 44.546 45.100 -0.003 0.000 0.903 75 G HN 0.699 nan 8.290 nan 0.000 0.436 76 S N 1.259 116.955 115.700 -0.007 0.000 2.489 76 S HA 0.241 4.710 4.470 -0.001 0.000 0.291 76 S C 1.112 175.817 174.600 0.176 0.000 1.151 76 S CA -0.686 57.603 58.200 0.149 0.000 1.082 76 S CB 1.422 64.656 63.200 0.057 0.000 1.019 76 S HN 0.551 nan 8.310 nan 0.000 0.492 77 Q N 1.767 121.660 119.800 0.156 0.000 2.230 77 Q HA 0.036 4.376 4.340 -0.001 0.000 0.202 77 Q C 0.786 176.875 176.000 0.149 0.000 0.963 77 Q CA 0.874 56.757 55.803 0.132 0.000 0.866 77 Q CB -0.137 28.653 28.738 0.087 0.000 0.931 77 Q HN 0.876 nan 8.270 nan 0.000 0.452 78 T N -1.371 113.225 114.554 0.071 0.000 2.906 78 T HA 0.524 4.873 4.350 -0.001 0.000 0.295 78 T C -2.858 171.629 174.700 -0.355 0.000 1.061 78 T CA -2.187 59.870 62.100 -0.073 0.000 1.000 78 T CB 2.755 71.592 68.868 -0.052 0.000 1.103 78 T HN -0.176 nan 8.240 nan 0.000 0.486 79 P HA 0.327 nan 4.420 nan 0.000 0.281 79 P C -1.207 175.885 177.300 -0.346 0.000 1.252 79 P CA -0.271 62.272 63.100 -0.929 0.000 0.778 79 P CB 0.652 31.550 31.700 -1.335 0.000 0.895 80 N N 0.619 119.207 118.700 -0.187 0.000 3.157 80 N HA 0.144 4.884 4.740 -0.001 0.000 0.291 80 N C 0.769 176.272 175.510 -0.013 0.000 1.515 80 N CA -0.904 52.111 53.050 -0.059 0.000 0.807 80 N CB 0.265 38.741 38.487 -0.017 0.000 1.672 80 N HN 0.337 nan 8.380 nan 0.000 0.592 81 E N -0.883 119.304 120.200 -0.022 0.000 2.338 81 E HA -0.146 4.204 4.350 -0.001 0.000 0.197 81 E C 0.329 176.879 176.600 -0.083 0.000 1.007 81 E CA 1.108 57.476 56.400 -0.054 0.000 0.849 81 E CB -0.312 29.346 29.700 -0.070 0.000 0.774 81 E HN 0.676 nan 8.360 nan 0.000 0.506 82 E N -0.102 120.082 120.200 -0.027 0.000 2.481 82 E HA -0.016 4.334 4.350 -0.001 0.000 0.195 82 E C 1.159 177.688 176.600 -0.118 0.000 1.047 82 E CA 0.458 56.851 56.400 -0.012 0.000 0.867 82 E CB 0.142 29.942 29.700 0.166 0.000 0.858 82 E HN 0.387 nan 8.360 nan 0.000 0.513 83 C N 0.673 119.929 119.300 -0.073 0.000 2.696 83 C HA 0.224 4.683 4.460 -0.001 0.000 0.264 83 C C 0.988 175.983 174.990 0.008 0.000 1.288 83 C CA -0.458 58.587 59.018 0.046 0.000 1.717 83 C CB -0.689 27.130 27.740 0.132 0.000 1.893 83 C HN 0.230 nan 8.230 nan 0.000 0.577 84 L N 1.044 122.107 121.223 -0.266 0.000 2.292 84 L HA 0.479 4.818 4.340 -0.001 0.000 0.284 84 L C -0.705 175.820 176.870 -0.575 0.000 1.065 84 L CA 0.121 54.769 54.840 -0.320 0.000 0.806 84 L CB 0.634 42.525 42.059 -0.281 0.000 1.175 84 L HN 0.120 nan 8.230 nan 0.000 0.431 85 F N 2.717 122.676 119.950 0.016 0.000 2.563 85 F HA 0.464 4.991 4.527 -0.000 0.000 0.316 85 F C -0.181 175.673 175.800 0.090 0.000 1.076 85 F CA -0.690 57.363 58.000 0.089 0.000 0.921 85 F CB 1.714 40.820 39.000 0.177 0.000 1.209 85 F HN 0.148 nan 8.300 nan 0.000 0.462 86 L N 2.451 123.817 121.223 0.238 0.000 2.295 86 L HA 0.303 4.643 4.340 -0.001 0.000 0.288 86 L C 0.119 177.076 176.870 0.146 0.000 1.079 86 L CA -0.239 54.691 54.840 0.149 0.000 0.830 86 L CB 0.687 42.804 42.059 0.096 0.000 1.200 86 L HN 0.643 nan 8.230 nan 0.000 0.438 87 E N 5.303 125.573 120.200 0.116 0.000 2.152 87 E HA 0.264 4.614 4.350 -0.001 0.000 0.285 87 E C -0.732 175.808 176.600 -0.101 0.000 1.043 87 E CA -0.590 55.780 56.400 -0.050 0.000 0.839 87 E CB 0.607 30.389 29.700 0.136 0.000 1.069 87 E HN 0.441 nan 8.360 nan 0.000 0.399 88 R N 3.159 123.570 120.500 -0.149 0.000 2.837 88 R HA 0.397 4.736 4.340 -0.001 0.000 0.271 88 R C -0.792 175.487 176.300 -0.034 0.000 0.993 88 R CA -1.134 54.931 56.100 -0.057 0.000 0.931 88 R CB 1.019 31.352 30.300 0.054 0.000 1.206 88 R HN 0.508 nan 8.270 nan 0.000 0.474 89 L N 1.135 122.360 121.223 0.003 0.000 2.418 89 L HA 0.347 4.687 4.340 -0.001 0.000 0.265 89 L C -0.301 176.633 176.870 0.107 0.000 1.143 89 L CA 0.241 55.105 54.840 0.039 0.000 0.809 89 L CB 0.752 42.825 42.059 0.023 0.000 1.124 89 L HN 0.617 nan 8.230 nan 0.000 0.456 90 E N 2.110 122.399 120.200 0.148 0.000 2.308 90 E HA 0.322 4.672 4.350 -0.001 0.000 0.275 90 E C -0.800 175.939 176.600 0.232 0.000 0.890 90 E CA -0.272 56.249 56.400 0.202 0.000 0.754 90 E CB 1.120 30.965 29.700 0.242 0.000 1.207 90 E HN 0.595 nan 8.360 nan 0.000 0.426 91 E N 2.818 123.128 120.200 0.182 0.000 2.539 91 E HA -0.330 4.019 4.350 -0.001 0.000 0.253 91 E C -0.640 176.033 176.600 0.122 0.000 1.145 91 E CA 0.790 57.294 56.400 0.175 0.000 0.738 91 E CB -1.597 28.285 29.700 0.303 0.000 1.308 91 E HN 0.811 nan 8.360 nan 0.000 0.409 92 N N -1.999 116.754 118.700 0.089 0.000 2.714 92 N HA -0.278 4.462 4.740 -0.001 0.000 0.250 92 N C 0.307 175.856 175.510 0.065 0.000 1.117 92 N CA 1.648 54.729 53.050 0.052 0.000 0.719 92 N CB -0.783 37.717 38.487 0.021 0.000 1.081 92 N HN 0.612 nan 8.380 nan 0.000 0.557 93 H N -2.330 116.676 119.070 -0.107 0.000 1.829 93 H HA 0.226 4.782 4.556 -0.001 0.000 0.154 93 H C -0.449 174.721 175.328 -0.263 0.000 0.995 93 H CA 0.296 56.183 56.048 -0.268 0.000 0.966 93 H CB 0.157 29.604 29.762 -0.525 0.000 0.844 93 H HN 0.165 nan 8.280 nan 0.000 0.340 94 Y N 1.209 121.448 120.300 -0.103 0.000 2.298 94 Y HA 0.380 4.929 4.550 -0.001 0.000 0.329 94 Y C 0.228 176.101 175.900 -0.045 0.000 1.293 94 Y CA -0.581 57.422 58.100 -0.162 0.000 1.388 94 Y CB 0.416 38.807 38.460 -0.115 0.000 1.309 94 Y HN 0.161 nan 8.280 nan 0.000 0.544 95 N N 0.132 118.940 118.700 0.180 0.000 2.421 95 N HA 0.430 5.169 4.740 -0.001 0.000 0.285 95 N C -0.831 174.706 175.510 0.045 0.000 1.027 95 N CA -0.624 52.458 53.050 0.054 0.000 0.918 95 N CB 1.450 39.999 38.487 0.102 0.000 1.152 95 N HN 0.652 nan 8.380 nan 0.000 0.485 96 T N -1.470 112.982 114.554 -0.170 0.000 2.916 96 T HA 0.640 4.989 4.350 -0.001 0.000 0.292 96 T C -1.258 173.181 174.700 -0.435 0.000 1.055 96 T CA -0.648 61.435 62.100 -0.028 0.000 1.009 96 T CB 0.934 69.933 68.868 0.219 0.000 1.118 96 T HN 0.285 nan 8.240 nan 0.000 0.497 97 Y N 0.283 120.762 120.300 0.299 0.000 2.322 97 Y HA 0.566 5.115 4.550 -0.001 0.000 0.324 97 Y C -0.304 175.767 175.900 0.285 0.000 1.027 97 Y CA -1.128 57.094 58.100 0.203 0.000 1.179 97 Y CB 1.342 39.758 38.460 -0.074 0.000 1.136 97 Y HN 0.606 nan 8.280 nan 0.000 0.449 98 I N 2.286 123.027 120.570 0.285 0.000 2.359 98 I HA 0.225 4.394 4.170 -0.001 0.000 0.294 98 I C 0.395 176.658 176.117 0.244 0.000 0.987 98 I CA -0.751 60.585 61.300 0.061 0.000 1.225 98 I CB 1.616 39.483 38.000 -0.222 0.000 1.366 98 I HN 0.563 nan 8.210 nan 0.000 0.466 99 S N 6.012 121.865 115.700 0.255 0.000 2.546 99 S HA -0.041 4.428 4.470 -0.001 0.000 0.290 99 S C 1.245 175.785 174.600 -0.100 0.000 1.262 99 S CA -0.004 58.218 58.200 0.036 0.000 1.083 99 S CB 0.328 63.673 63.200 0.242 0.000 0.859 99 S HN 0.757 nan 8.310 nan 0.000 0.495 100 K N 4.485 124.748 120.400 -0.229 0.000 2.057 100 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 100 K C 2.099 178.573 176.600 -0.211 0.000 1.049 100 K CA 1.438 57.619 56.287 -0.176 0.000 0.931 100 K CB -0.212 32.178 32.500 -0.184 0.000 0.714 100 K HN 0.729 nan 8.250 nan 0.000 0.440 101 K N -0.386 119.856 120.400 -0.264 0.000 2.147 101 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 101 K C 0.555 176.774 176.600 -0.635 0.000 1.049 101 K CA 1.201 57.252 56.287 -0.394 0.000 0.936 101 K CB 0.069 32.331 32.500 -0.396 0.000 0.722 101 K HN 0.362 nan 8.250 nan 0.000 0.446 102 H N -1.186 117.723 119.070 -0.268 0.000 2.467 102 H HA 0.231 4.787 4.556 -0.001 0.000 0.275 102 H C 0.878 175.972 175.328 -0.389 0.000 1.131 102 H CA 0.293 56.052 56.048 -0.482 0.000 0.989 102 H CB 0.974 30.244 29.762 -0.819 0.000 1.696 102 H HN 0.219 nan 8.280 nan 0.000 0.574 103 A N 1.399 124.099 122.820 -0.200 0.000 2.019 103 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 103 A C 2.324 179.826 177.584 -0.135 0.000 1.164 103 A CA 1.414 53.363 52.037 -0.147 0.000 0.644 103 A CB -0.054 18.881 19.000 -0.108 0.000 0.805 103 A HN 0.477 nan 8.150 nan 0.000 0.449 104 E N 0.745 120.850 120.200 -0.157 0.000 2.204 104 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 104 E C 0.985 177.530 176.600 -0.092 0.000 0.990 104 E CA 1.517 57.851 56.400 -0.111 0.000 0.821 104 E CB -0.283 29.345 29.700 -0.120 0.000 0.750 104 E HN 0.630 nan 8.360 nan 0.000 0.477 105 K N 0.367 120.665 120.400 -0.171 0.000 2.373 105 K HA 0.123 4.442 4.320 -0.001 0.000 0.202 105 K C -0.332 176.315 176.600 0.078 0.000 1.025 105 K CA -0.084 56.153 56.287 -0.084 0.000 1.115 105 K CB 0.300 32.639 32.500 -0.269 0.000 0.858 105 K HN -0.062 nan 8.250 nan 0.000 0.525 106 N N 0.811 119.497 118.700 -0.025 0.000 2.714 106 N HA -0.172 4.567 4.740 -0.001 0.000 0.253 106 N C -1.601 173.930 175.510 0.033 0.000 1.024 106 N CA 0.770 53.747 53.050 -0.122 0.000 0.726 106 N CB -1.083 37.419 38.487 0.024 0.000 0.908 106 N HN 0.248 nan 8.380 nan 0.000 0.542 107 W N 0.803 122.002 121.300 -0.169 0.000 2.358 107 W HA 0.456 5.115 4.660 -0.001 0.000 0.307 107 W C 0.567 177.037 176.519 -0.083 0.000 1.203 107 W CA -0.501 56.826 57.345 -0.030 0.000 1.279 107 W CB -0.356 29.122 29.460 0.029 0.000 1.264 107 W HN 0.018 nan 8.180 nan 0.000 0.474 108 F N 1.332 121.420 119.950 0.230 0.000 2.450 108 F HA 0.473 5.000 4.527 -0.000 0.000 0.328 108 F C 0.434 176.341 175.800 0.178 0.000 1.068 108 F CA -1.297 56.814 58.000 0.185 0.000 1.007 108 F CB 0.527 39.567 39.000 0.067 0.000 1.251 108 F HN -0.284 nan 8.300 nan 0.000 0.492 109 V N 1.423 121.583 119.914 0.410 0.000 2.508 109 V HA 0.612 4.732 4.120 -0.001 0.000 0.281 109 V C 0.338 176.638 176.094 0.344 0.000 1.041 109 V CA 0.013 62.439 62.300 0.211 0.000 1.016 109 V CB 0.490 32.268 31.823 -0.074 0.000 0.984 109 V HN 0.870 nan 8.190 nan 0.000 0.478 110 G N 4.616 113.553 108.800 0.228 0.000 2.733 110 G HA2 0.667 4.626 3.960 -0.001 0.000 0.297 110 G HA3 0.667 4.626 3.960 -0.001 0.000 0.297 110 G C -1.717 173.215 174.900 0.053 0.000 1.422 110 G CA -0.679 44.508 45.100 0.145 0.000 0.942 110 G HN 0.567 nan 8.290 nan 0.000 0.510 111 L N 1.067 122.259 121.223 -0.053 0.000 2.365 111 L HA 0.512 4.851 4.340 -0.001 0.000 0.273 111 L C 0.206 176.972 176.870 -0.173 0.000 1.000 111 L CA -0.958 53.821 54.840 -0.102 0.000 0.819 111 L CB 2.449 44.451 42.059 -0.096 0.000 1.284 111 L HN 0.409 nan 8.230 nan 0.000 0.418 112 K N 1.499 121.800 120.400 -0.165 0.000 2.107 112 K HA 0.254 4.573 4.320 -0.001 0.000 0.251 112 K C 0.591 177.092 176.600 -0.165 0.000 1.012 112 K CA -0.595 55.598 56.287 -0.157 0.000 0.920 112 K CB 1.201 33.622 32.500 -0.131 0.000 1.033 112 K HN 0.406 nan 8.250 nan 0.000 0.478 113 K N 0.978 121.313 120.400 -0.109 0.000 2.211 113 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 113 K C 1.209 177.808 176.600 -0.002 0.000 1.047 113 K CA 1.669 57.935 56.287 -0.035 0.000 0.935 113 K CB -0.184 32.297 32.500 -0.032 0.000 0.728 113 K HN 0.522 nan 8.250 nan 0.000 0.452 114 N N -0.233 118.412 118.700 -0.091 0.000 2.461 114 N HA -0.005 4.735 4.740 -0.001 0.000 0.188 114 N C 0.909 176.249 175.510 -0.283 0.000 1.134 114 N CA 0.909 53.904 53.050 -0.091 0.000 0.878 114 N CB 0.455 38.902 38.487 -0.067 0.000 0.972 114 N HN 0.224 nan 8.380 nan 0.000 0.456 115 G N -0.805 107.614 108.800 -0.635 0.000 2.175 115 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 115 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 115 G C 0.028 174.703 174.900 -0.375 0.000 0.982 115 G CA 0.392 44.938 45.100 -0.922 0.000 0.641 115 G HN 0.879 nan 8.290 nan 0.000 0.527 116 S N -0.839 114.718 115.700 -0.238 0.000 2.616 116 S HA 0.683 5.153 4.470 -0.001 0.000 0.277 116 S C 0.644 175.174 174.600 -0.115 0.000 1.234 116 S CA -0.233 57.885 58.200 -0.137 0.000 1.028 116 S CB 1.984 65.124 63.200 -0.100 0.000 0.988 116 S HN 0.768 nan 8.310 nan 0.000 0.522 117 C N 2.233 121.490 119.300 -0.072 0.000 2.604 117 C HA 0.421 4.880 4.460 -0.001 0.000 0.396 117 C C 0.983 175.938 174.990 -0.059 0.000 1.282 117 C CA -0.546 58.443 59.018 -0.048 0.000 2.292 117 C CB -0.254 27.476 27.740 -0.018 0.000 2.633 117 C HN 0.834 nan 8.230 nan 0.000 0.620 118 K N 1.196 121.563 120.400 -0.055 0.000 2.118 118 K HA 0.371 4.691 4.320 -0.001 0.000 0.267 118 K C 0.099 176.647 176.600 -0.086 0.000 0.991 118 K CA -0.367 55.873 56.287 -0.078 0.000 0.916 118 K CB 0.858 33.305 32.500 -0.089 0.000 1.041 118 K HN 0.585 nan 8.250 nan 0.000 0.455 119 R N 0.653 121.074 120.500 -0.132 0.000 2.441 119 R HA 0.060 4.400 4.340 -0.001 0.000 0.284 119 R C 1.309 177.414 176.300 -0.325 0.000 1.070 119 R CA 0.235 56.210 56.100 -0.208 0.000 1.047 119 R CB 0.765 30.934 30.300 -0.217 0.000 1.016 119 R HN 0.892 nan 8.270 nan 0.000 0.477 120 G N 4.468 112.959 108.800 -0.516 0.000 2.649 120 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.220 120 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.220 120 G C -1.062 173.271 174.900 -0.945 0.000 1.189 120 G CA 0.643 45.272 45.100 -0.785 0.000 0.777 120 G HN 0.583 nan 8.290 nan 0.000 0.602 121 P HA -0.059 nan 4.420 nan 0.000 0.219 121 P C 1.708 178.932 177.300 -0.127 0.000 1.146 121 P CA 0.875 63.708 63.100 -0.446 0.000 0.808 121 P CB 0.092 31.608 31.700 -0.307 0.000 0.779 122 R N -0.945 119.457 120.500 -0.164 0.000 2.297 122 R HA 0.114 4.453 4.340 -0.001 0.000 0.197 122 R C 1.063 177.327 176.300 -0.060 0.000 0.943 122 R CA 0.562 56.626 56.100 -0.060 0.000 1.038 122 R CB -1.519 28.724 30.300 -0.095 0.000 0.957 122 R HN 0.313 nan 8.270 nan 0.000 0.484 123 T N -0.095 114.432 114.554 -0.046 0.000 2.902 123 T HA 0.477 4.827 4.350 -0.001 0.000 0.280 123 T C 0.132 174.871 174.700 0.065 0.000 0.992 123 T CA -0.562 61.490 62.100 -0.079 0.000 1.015 123 T CB 1.522 70.454 68.868 0.106 0.000 1.044 123 T HN 0.476 nan 8.240 nan 0.000 0.520 124 H N -1.419 117.661 119.070 0.017 0.000 2.984 124 H HA 0.169 4.725 4.556 -0.001 0.000 0.298 124 H C -1.727 173.500 175.328 -0.169 0.000 1.378 124 H CA -1.038 55.054 56.048 0.073 0.000 1.241 124 H CB -0.234 29.603 29.762 0.126 0.000 1.894 124 H HN 0.553 nan 8.280 nan 0.000 0.511 125 Y N 0.609 121.021 120.300 0.187 0.000 2.702 125 Y HA 0.252 4.801 4.550 -0.001 0.000 0.336 125 Y C 1.841 177.791 175.900 0.084 0.000 1.235 125 Y CA 2.769 60.879 58.100 0.018 0.000 1.492 125 Y CB 0.315 38.861 38.460 0.143 0.000 1.308 125 Y HN 1.053 nan 8.280 nan 0.000 0.589 126 G N 1.332 110.228 108.800 0.159 0.000 2.232 126 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.226 126 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.226 126 G C -0.013 174.880 174.900 -0.013 0.000 0.996 126 G CA -0.283 44.874 45.100 0.096 0.000 0.626 126 G HN 0.547 nan 8.290 nan 0.000 0.509 127 Q N 0.322 120.041 119.800 -0.134 0.000 2.259 127 Q HA 0.514 4.854 4.340 -0.001 0.000 0.246 127 Q C 0.901 176.737 176.000 -0.274 0.000 0.920 127 Q CA -0.725 54.941 55.803 -0.228 0.000 0.895 127 Q CB 1.157 29.667 28.738 -0.380 0.000 1.220 127 Q HN 0.013 nan 8.270 nan 0.000 0.439 128 K N 1.143 121.390 120.400 -0.256 0.000 2.155 128 K HA -0.077 4.243 4.320 -0.001 0.000 0.203 128 K C 1.732 178.102 176.600 -0.384 0.000 1.052 128 K CA 1.024 57.120 56.287 -0.319 0.000 0.948 128 K CB -0.305 32.043 32.500 -0.253 0.000 0.728 128 K HN 0.714 nan 8.250 nan 0.000 0.448 129 A N 1.886 124.505 122.820 -0.336 0.000 2.076 129 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 129 A C 1.995 179.347 177.584 -0.386 0.000 1.160 129 A CA 1.353 53.182 52.037 -0.345 0.000 0.653 129 A CB -0.739 18.106 19.000 -0.259 0.000 0.801 129 A HN 0.473 nan 8.150 nan 0.000 0.455 130 I N -3.384 116.955 120.570 -0.385 0.000 3.883 130 I HA 0.303 4.473 4.170 -0.001 0.000 0.326 130 I C -0.196 175.770 176.117 -0.252 0.000 1.283 130 I CA -0.208 60.923 61.300 -0.281 0.000 1.161 130 I CB -0.050 37.626 38.000 -0.540 0.000 1.012 130 I HN -0.018 nan 8.210 nan 0.000 0.421 131 L N 2.072 123.009 121.223 -0.477 0.000 2.265 131 L HA 0.451 4.791 4.340 -0.001 0.000 0.288 131 L C -0.998 175.548 176.870 -0.540 0.000 1.058 131 L CA -0.186 54.391 54.840 -0.438 0.000 0.809 131 L CB 0.564 42.174 42.059 -0.749 0.000 1.179 131 L HN 0.012 nan 8.230 nan 0.000 0.429 132 F N 3.576 123.538 119.950 0.019 0.000 2.522 132 F HA 0.511 5.037 4.527 -0.001 0.000 0.324 132 F C -0.320 175.576 175.800 0.161 0.000 1.077 132 F CA -0.767 57.289 58.000 0.094 0.000 0.944 132 F CB 1.902 41.020 39.000 0.196 0.000 1.175 132 F HN 0.153 nan 8.300 nan 0.000 0.468 133 L N 5.552 126.982 121.223 0.346 0.000 2.345 133 L HA 0.470 4.810 4.340 -0.001 0.000 0.274 133 L C -2.359 174.687 176.870 0.294 0.000 0.999 133 L CA -2.728 52.269 54.840 0.261 0.000 0.849 133 L CB 1.258 43.467 42.059 0.250 0.000 1.220 133 L HN 0.244 nan 8.230 nan 0.000 0.422 134 P HA 0.269 nan 4.420 nan 0.000 0.276 134 P C -1.005 176.401 177.300 0.177 0.000 1.230 134 P CA -0.182 63.051 63.100 0.221 0.000 0.776 134 P CB 1.176 32.983 31.700 0.179 0.000 0.888 135 L N 4.810 126.147 121.223 0.191 0.000 2.354 135 L HA 0.550 4.889 4.340 -0.001 0.000 0.264 135 L C -2.393 174.533 176.870 0.092 0.000 1.008 135 L CA -2.977 51.947 54.840 0.140 0.000 0.819 135 L CB 2.141 44.309 42.059 0.182 0.000 1.339 135 L HN 0.126 nan 8.230 nan 0.000 0.420 136 P HA 0.080 nan 4.420 nan 0.000 0.272 136 P C -0.544 176.761 177.300 0.007 0.000 1.223 136 P CA -0.348 62.769 63.100 0.027 0.000 0.784 136 P CB 0.699 32.409 31.700 0.016 0.000 0.923 137 V N 0.000 119.910 119.914 -0.007 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 137 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556