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 2bcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TFQASGTTGI TTLTVTEECR VQVGNVTATL ARSKLKDDTA IGVIGVTALG DATA SEQUENCE CNGLQAALQA DPDNYDATNL YMTSRNHXDK LNVKLKATDG SSWTYGNGVF DATA SEQUENCE YKTEGGNWGG HVGISVDGNQ TDKPTGEYTL NLTGGYWTN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.272 174.700 -0.713 0.000 1.109 1 T CA 0.000 61.495 62.100 -1.008 0.000 1.349 1 T CB 0.000 68.553 68.868 -0.526 0.000 0.612 2 F N 4.177 123.939 119.950 -0.313 0.000 2.410 2 F HA 0.706 5.234 4.527 0.001 0.000 0.348 2 F C 0.118 175.791 175.800 -0.210 0.000 1.106 2 F CA -0.247 57.703 58.000 -0.084 0.000 1.163 2 F CB 1.275 40.329 39.000 0.089 0.000 1.129 2 F HN 0.611 nan 8.300 nan 0.000 0.516 3 Q N 5.311 124.447 119.800 -1.107 0.000 2.333 3 Q HA 0.563 4.904 4.340 0.001 0.000 0.268 3 Q C -1.101 174.050 176.000 -1.415 0.000 1.007 3 Q CA -0.742 54.412 55.803 -1.081 0.000 0.810 3 Q CB 1.692 29.760 28.738 -1.116 0.000 1.264 3 Q HN 0.823 nan 8.270 nan 0.000 0.452 4 A N 3.390 125.724 122.820 -0.811 0.000 2.492 4 A HA 0.511 4.831 4.320 0.001 0.000 0.254 4 A C -0.227 177.213 177.584 -0.240 0.000 1.091 4 A CA 0.345 52.161 52.037 -0.369 0.000 0.768 4 A CB 0.172 19.213 19.000 0.068 0.000 1.028 4 A HN 0.660 nan 8.150 nan 0.000 0.498 5 S N 1.914 117.549 115.700 -0.108 0.000 2.325 5 S HA 0.580 5.051 4.470 0.001 0.000 0.228 5 S C -0.260 174.399 174.600 0.098 0.000 0.942 5 S CA 0.649 58.861 58.200 0.019 0.000 1.070 5 S CB -0.356 62.901 63.200 0.094 0.000 1.232 5 S HN 2.680 nan 8.310 nan 0.000 0.405 6 G N 2.226 111.086 108.800 0.100 0.000 2.325 6 G HA2 0.299 4.260 3.960 0.001 0.000 0.285 6 G HA3 0.299 4.260 3.960 0.001 0.000 0.285 6 G C -0.476 174.492 174.900 0.114 0.000 1.303 6 G CA 0.077 45.247 45.100 0.117 0.000 0.970 6 G HN 1.401 nan 8.290 nan 0.000 0.490 7 T N -2.296 112.327 114.554 0.113 0.000 2.948 7 T HA 0.763 5.113 4.350 0.001 0.000 0.285 7 T C -0.135 174.629 174.700 0.106 0.000 1.019 7 T CA -0.018 62.140 62.100 0.096 0.000 1.013 7 T CB 1.945 70.858 68.868 0.075 0.000 1.117 7 T HN 0.844 nan 8.240 nan 0.000 0.533 8 T N 0.863 115.468 114.554 0.086 0.000 2.797 8 T HA 0.669 5.019 4.350 0.001 0.000 0.279 8 T C 0.199 174.937 174.700 0.063 0.000 0.991 8 T CA -0.664 61.483 62.100 0.079 0.000 0.979 8 T CB 1.115 70.026 68.868 0.073 0.000 0.943 8 T HN 0.999 nan 8.240 nan 0.000 0.444 9 G N 2.138 110.973 108.800 0.058 0.000 2.415 9 G HA2 0.679 4.640 3.960 0.001 0.000 0.327 9 G HA3 0.679 4.640 3.960 0.001 0.000 0.327 9 G C -1.035 173.886 174.900 0.035 0.000 1.182 9 G CA -0.582 44.545 45.100 0.045 0.000 0.924 9 G HN 0.816 nan 8.290 nan 0.000 0.470 10 I N 1.520 122.110 120.570 0.032 0.000 2.359 10 I HA 0.550 4.720 4.170 0.001 0.000 0.294 10 I C -0.371 175.760 176.117 0.024 0.000 0.987 10 I CA -0.341 60.977 61.300 0.030 0.000 1.225 10 I CB 1.713 39.733 38.000 0.032 0.000 1.366 10 I HN 0.365 nan 8.210 nan 0.000 0.466 11 T N 4.792 119.358 114.554 0.020 0.000 2.824 11 T HA 0.457 4.808 4.350 0.001 0.000 0.282 11 T C -0.629 174.088 174.700 0.028 0.000 0.993 11 T CA -0.443 61.666 62.100 0.015 0.000 0.967 11 T CB 1.589 70.453 68.868 -0.005 0.000 0.960 11 T HN 0.546 nan 8.240 nan 0.000 0.441 12 T N 3.276 117.848 114.554 0.030 0.000 2.841 12 T HA 0.699 5.049 4.350 0.001 0.000 0.283 12 T C -1.277 173.449 174.700 0.043 0.000 1.000 12 T CA -0.623 61.505 62.100 0.047 0.000 0.977 12 T CB 1.456 70.349 68.868 0.041 0.000 0.979 12 T HN 0.398 nan 8.240 nan 0.000 0.446 13 L N 2.545 123.810 121.223 0.071 0.000 2.436 13 L HA 0.675 5.016 4.340 0.001 0.000 0.268 13 L C -0.777 176.160 176.870 0.112 0.000 0.974 13 L CA -0.080 54.792 54.840 0.053 0.000 0.826 13 L CB 2.268 44.328 42.059 0.002 0.000 1.291 13 L HN 0.619 nan 8.230 nan 0.000 0.406 14 T N 4.216 118.819 114.554 0.081 0.000 2.758 14 T HA 0.553 4.903 4.350 0.001 0.000 0.285 14 T C -0.473 174.276 174.700 0.082 0.000 0.981 14 T CA -0.350 61.816 62.100 0.111 0.000 0.965 14 T CB 1.314 70.223 68.868 0.068 0.000 0.927 14 T HN 0.365 nan 8.240 nan 0.000 0.448 15 V N 4.829 124.822 119.914 0.133 0.000 2.498 15 V HA 0.596 4.716 4.120 0.001 0.000 0.279 15 V C 0.854 176.989 176.094 0.068 0.000 1.048 15 V CA -0.431 61.909 62.300 0.067 0.000 0.967 15 V CB 1.154 33.019 31.823 0.069 0.000 0.988 15 V HN 1.122 nan 8.190 nan 0.000 0.473 16 T N 1.539 116.112 114.554 0.031 0.000 2.831 16 T HA 0.609 4.959 4.350 0.001 0.000 0.287 16 T C -0.398 174.311 174.700 0.014 0.000 1.070 16 T CA -0.949 61.166 62.100 0.025 0.000 1.010 16 T CB 2.049 70.927 68.868 0.016 0.000 1.264 16 T HN 0.463 nan 8.240 nan 0.000 0.532 17 E N 0.578 120.785 120.200 0.011 0.000 2.622 17 E HA 0.240 4.590 4.350 0.001 0.000 0.255 17 E C 1.322 177.923 176.600 0.001 0.000 1.313 17 E CA -0.615 55.789 56.400 0.005 0.000 1.011 17 E CB 0.465 30.168 29.700 0.005 0.000 1.173 17 E HN 0.707 nan 8.360 nan 0.000 0.601 18 E N -0.018 120.181 120.200 -0.001 0.000 2.072 18 E HA -0.083 4.267 4.350 0.001 0.000 0.191 18 E C 0.927 177.526 176.600 -0.002 0.000 0.985 18 E CA 0.439 56.837 56.400 -0.003 0.000 0.801 18 E CB -0.319 29.378 29.700 -0.004 0.000 0.750 18 E HN 0.333 nan 8.360 nan 0.000 0.452 19 C N 3.708 123.007 119.300 -0.001 0.000 2.415 19 C HA 0.425 4.886 4.460 0.001 0.000 0.369 19 C C 0.210 175.201 174.990 0.002 0.000 1.279 19 C CA -0.594 58.424 59.018 0.000 0.000 1.886 19 C CB -0.699 27.041 27.740 0.000 0.000 2.468 19 C HN 0.253 nan 8.230 nan 0.000 0.553 20 R N 4.494 124.995 120.500 0.002 0.000 2.740 20 R HA 0.749 5.089 4.340 0.001 0.000 0.273 20 R C -2.364 173.938 176.300 0.004 0.000 0.998 20 R CA -0.698 55.404 56.100 0.004 0.000 0.900 20 R CB 0.884 31.187 30.300 0.005 0.000 1.223 20 R HN 0.438 nan 8.270 nan 0.000 0.466 21 V N 2.421 122.338 119.914 0.005 0.000 2.443 21 V HA 0.335 4.456 4.120 0.001 0.000 0.293 21 V C -0.212 175.886 176.094 0.006 0.000 1.021 21 V CA -0.737 61.566 62.300 0.004 0.000 0.848 21 V CB 1.640 33.465 31.823 0.004 0.000 0.998 21 V HN 0.636 nan 8.190 nan 0.000 0.424 22 Q N 3.143 122.946 119.800 0.005 0.000 2.279 22 Q HA 0.609 4.950 4.340 0.001 0.000 0.256 22 Q C -0.980 175.023 176.000 0.005 0.000 0.937 22 Q CA -0.344 55.462 55.803 0.006 0.000 0.933 22 Q CB 2.191 30.931 28.738 0.005 0.000 1.189 22 Q HN 0.601 nan 8.270 nan 0.000 0.417 23 V N 2.410 122.328 119.914 0.006 0.000 2.487 23 V HA 0.697 4.817 4.120 0.001 0.000 0.298 23 V C 0.626 176.723 176.094 0.006 0.000 1.028 23 V CA 0.119 62.422 62.300 0.005 0.000 0.860 23 V CB 0.900 32.726 31.823 0.005 0.000 0.991 23 V HN 1.083 nan 8.190 nan 0.000 0.427 24 G N 5.476 114.279 108.800 0.005 0.000 2.512 24 G HA2 -0.225 3.735 3.960 0.001 0.000 0.254 24 G HA3 -0.225 3.735 3.960 0.001 0.000 0.254 24 G C -0.122 174.781 174.900 0.006 0.000 1.199 24 G CA -0.163 44.940 45.100 0.006 0.000 0.941 24 G HN 0.734 nan 8.290 nan 0.000 0.569 25 N N 0.342 119.046 118.700 0.007 0.000 2.412 25 N HA 0.284 5.024 4.740 0.001 0.000 0.254 25 N C 0.581 176.096 175.510 0.008 0.000 1.232 25 N CA 0.282 53.336 53.050 0.008 0.000 0.880 25 N CB 0.942 39.435 38.487 0.010 0.000 1.076 25 N HN 0.693 nan 8.380 nan 0.000 0.458 26 V N 2.246 122.164 119.914 0.007 0.000 2.479 26 V HA 0.222 4.343 4.120 0.001 0.000 0.281 26 V C 0.818 176.916 176.094 0.007 0.000 1.031 26 V CA -0.076 62.227 62.300 0.006 0.000 1.038 26 V CB 0.065 31.890 31.823 0.003 0.000 0.981 26 V HN 0.852 nan 8.190 nan 0.000 0.478 27 T N 2.246 116.805 114.554 0.009 0.000 2.896 27 T HA 0.803 5.154 4.350 0.001 0.000 0.297 27 T C -0.233 174.472 174.700 0.009 0.000 1.108 27 T CA -0.417 61.690 62.100 0.011 0.000 1.004 27 T CB 1.877 70.754 68.868 0.016 0.000 1.159 27 T HN 0.944 nan 8.240 nan 0.000 0.499 28 A N 1.839 124.663 122.820 0.007 0.000 2.462 28 A HA 0.609 4.930 4.320 0.001 0.000 0.243 28 A C 0.819 178.406 177.584 0.005 0.000 1.076 28 A CA 0.036 52.073 52.037 0.001 0.000 0.773 28 A CB -0.534 18.463 19.000 -0.006 0.000 1.010 28 A HN 1.514 nan 8.150 nan 0.000 0.493 29 T N -0.041 114.513 114.554 -0.001 0.000 2.906 29 T HA 0.721 5.071 4.350 0.001 0.000 0.295 29 T C -0.785 173.908 174.700 -0.012 0.000 1.061 29 T CA -0.688 61.413 62.100 0.001 0.000 1.000 29 T CB 0.986 69.858 68.868 0.006 0.000 1.103 29 T HN 0.551 nan 8.240 nan 0.000 0.486 30 L N 1.680 122.893 121.223 -0.017 0.000 2.464 30 L HA 0.718 5.059 4.340 0.001 0.000 0.266 30 L C 0.406 177.262 176.870 -0.024 0.000 0.965 30 L CA -1.409 53.414 54.840 -0.028 0.000 0.833 30 L CB 2.084 44.113 42.059 -0.049 0.000 1.296 30 L HN 1.074 nan 8.230 nan 0.000 0.405 31 A N 2.499 125.308 122.820 -0.020 0.000 2.466 31 A HA 0.275 4.596 4.320 0.001 0.000 0.238 31 A C 1.184 178.753 177.584 -0.025 0.000 1.074 31 A CA 0.062 52.089 52.037 -0.016 0.000 0.774 31 A CB 0.290 19.282 19.000 -0.013 0.000 1.015 31 A HN 0.940 nan 8.150 nan 0.000 0.498 32 R N 0.869 121.358 120.500 -0.018 0.000 2.103 32 R HA -0.182 4.158 4.340 0.001 0.000 0.242 32 R C 2.353 178.634 176.300 -0.031 0.000 1.142 32 R CA 1.983 58.067 56.100 -0.025 0.000 0.960 32 R CB -0.430 29.863 30.300 -0.011 0.000 0.858 32 R HN 0.930 nan 8.270 nan 0.000 0.439 33 S N 0.473 116.159 115.700 -0.023 0.000 2.507 33 S HA -0.018 4.452 4.470 0.001 0.000 0.235 33 S C 1.316 175.899 174.600 -0.028 0.000 0.988 33 S CA 0.757 58.943 58.200 -0.023 0.000 0.944 33 S CB 0.156 63.346 63.200 -0.017 0.000 0.762 33 S HN 0.117 nan 8.310 nan 0.000 0.526 34 K N 1.022 121.402 120.400 -0.033 0.000 2.374 34 K HA 0.346 4.666 4.320 0.001 0.000 0.196 34 K C 0.150 176.721 176.600 -0.049 0.000 1.023 34 K CA -0.029 56.236 56.287 -0.036 0.000 1.103 34 K CB -0.079 32.401 32.500 -0.033 0.000 0.848 34 K HN 0.457 nan 8.250 nan 0.000 0.528 35 L N 2.615 123.804 121.223 -0.057 0.000 2.437 35 L HA 0.073 4.413 4.340 0.001 0.000 0.243 35 L C 0.135 176.968 176.870 -0.062 0.000 1.346 35 L CA 0.100 54.896 54.840 -0.074 0.000 1.233 35 L CB -0.321 41.681 42.059 -0.094 0.000 1.436 35 L HN -0.228 nan 8.230 nan 0.000 0.416 36 K N 0.271 120.639 120.400 -0.053 0.000 2.123 36 K HA 0.245 4.565 4.320 0.001 0.000 0.248 36 K C -0.488 176.083 176.600 -0.048 0.000 0.969 36 K CA -0.998 55.262 56.287 -0.045 0.000 0.882 36 K CB 1.587 34.066 32.500 -0.036 0.000 1.080 36 K HN 0.037 nan 8.250 nan 0.000 0.441 37 D N 1.532 121.907 120.400 -0.042 0.000 2.533 37 D HA -0.080 4.560 4.640 0.001 0.000 0.236 37 D C -0.125 176.149 176.300 -0.042 0.000 1.137 37 D CA 1.238 55.212 54.000 -0.042 0.000 0.867 37 D CB 0.272 41.052 40.800 -0.033 0.000 1.170 37 D HN 0.479 nan 8.370 nan 0.000 0.474 38 D N 1.313 121.683 120.400 -0.049 0.000 3.028 38 D HA -0.162 4.479 4.640 0.001 0.000 0.207 38 D C -0.428 175.842 176.300 -0.050 0.000 1.100 38 D CA 0.919 54.889 54.000 -0.049 0.000 0.995 38 D CB -1.581 39.197 40.800 -0.038 0.000 1.108 38 D HN 0.401 nan 8.370 nan 0.000 0.421 39 T N 0.842 115.364 114.554 -0.054 0.000 2.853 39 T HA 0.433 4.783 4.350 0.001 0.000 0.298 39 T C 0.769 175.433 174.700 -0.059 0.000 0.978 39 T CA 0.357 62.425 62.100 -0.053 0.000 1.152 39 T CB 1.215 70.050 68.868 -0.054 0.000 0.914 39 T HN 0.320 nan 8.240 nan 0.000 0.539 40 A N 3.611 126.400 122.820 -0.053 0.000 2.477 40 A HA 0.389 4.709 4.320 0.001 0.000 0.246 40 A C 1.002 178.552 177.584 -0.057 0.000 1.078 40 A CA -0.232 51.772 52.037 -0.055 0.000 0.770 40 A CB -0.140 18.832 19.000 -0.046 0.000 1.011 40 A HN 0.965 nan 8.150 nan 0.000 0.494 41 I N 1.223 121.755 120.570 -0.063 0.000 3.443 41 I HA 0.357 4.527 4.170 0.001 0.000 0.277 41 I C 1.255 177.344 176.117 -0.047 0.000 1.169 41 I CA 0.933 62.197 61.300 -0.059 0.000 1.419 41 I CB 0.387 38.343 38.000 -0.073 0.000 1.331 41 I HN 0.767 nan 8.210 nan 0.000 0.458 42 G N 0.028 108.798 108.800 -0.050 0.000 2.430 42 G HA2 0.533 4.494 3.960 0.001 0.000 0.300 42 G HA3 0.533 4.494 3.960 0.001 0.000 0.300 42 G C -1.924 172.955 174.900 -0.036 0.000 1.330 42 G CA -0.352 44.727 45.100 -0.036 0.000 0.813 42 G HN -0.204 nan 8.290 nan 0.000 0.487 43 V N 0.118 120.025 119.914 -0.011 0.000 2.962 43 V HA 0.757 4.877 4.120 0.001 0.000 0.313 43 V C -0.746 175.380 176.094 0.053 0.000 1.099 43 V CA -0.737 61.575 62.300 0.020 0.000 0.971 43 V CB 2.016 33.857 31.823 0.030 0.000 1.028 43 V HN 0.845 nan 8.190 nan 0.000 0.430 44 I N 1.390 122.001 120.570 0.068 0.000 2.533 44 I HA 0.757 4.928 4.170 0.001 0.000 0.290 44 I C 0.553 176.702 176.117 0.053 0.000 1.056 44 I CA -0.278 61.058 61.300 0.060 0.000 1.057 44 I CB 1.767 39.774 38.000 0.011 0.000 1.240 44 I HN 0.789 nan 8.210 nan 0.000 0.423 45 G N 6.163 114.964 108.800 0.002 0.000 2.442 45 G HA2 0.506 4.467 3.960 0.001 0.000 0.249 45 G HA3 0.506 4.467 3.960 0.001 0.000 0.249 45 G C -1.074 173.756 174.900 -0.117 0.000 1.263 45 G CA -0.178 44.774 45.100 -0.246 0.000 0.846 45 G HN 0.439 nan 8.290 nan 0.000 0.555 46 V N 1.392 121.218 119.914 -0.148 0.000 2.623 46 V HA 0.579 4.699 4.120 0.001 0.000 0.304 46 V C -0.304 175.799 176.094 0.015 0.000 1.054 46 V CA -0.679 61.668 62.300 0.078 0.000 0.882 46 V CB 2.273 34.308 31.823 0.355 0.000 1.002 46 V HN 0.853 nan 8.190 nan 0.000 0.424 47 T N 3.754 118.354 114.554 0.078 0.000 2.949 47 T HA 0.703 5.053 4.350 0.001 0.000 0.300 47 T C -0.271 174.518 174.700 0.148 0.000 0.988 47 T CA -0.312 61.819 62.100 0.051 0.000 0.993 47 T CB 1.621 70.481 68.868 -0.014 0.000 0.984 47 T HN 0.935 nan 8.240 nan 0.000 0.442 48 A N 4.483 127.428 122.820 0.208 0.000 2.271 48 A HA 0.801 5.121 4.320 0.001 0.000 0.317 48 A C -0.899 176.765 177.584 0.133 0.000 1.245 48 A CA -0.611 51.552 52.037 0.211 0.000 0.857 48 A CB 0.323 19.501 19.000 0.296 0.000 1.175 48 A HN 0.607 nan 8.150 nan 0.000 0.512 49 L N 1.354 122.634 121.223 0.096 0.000 2.370 49 L HA 0.737 5.077 4.340 0.001 0.000 0.266 49 L C 1.150 178.040 176.870 0.033 0.000 1.002 49 L CA 0.570 55.444 54.840 0.056 0.000 0.818 49 L CB 0.661 42.746 42.059 0.044 0.000 1.325 49 L HN 1.394 nan 8.230 nan 0.000 0.418 50 G N 1.359 110.166 108.800 0.012 0.000 2.198 50 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 50 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 50 G C 0.521 175.392 174.900 -0.048 0.000 1.025 50 G CA 0.381 45.472 45.100 -0.015 0.000 0.769 50 G HN 0.651 nan 8.290 nan 0.000 0.507 51 C N 0.451 119.731 119.300 -0.033 0.000 2.881 51 C HA 0.310 4.771 4.460 0.001 0.000 0.290 51 C C 1.250 176.203 174.990 -0.062 0.000 1.362 51 C CA -0.855 58.121 59.018 -0.069 0.000 1.757 51 C CB -1.334 26.398 27.740 -0.014 0.000 2.265 51 C HN 0.745 nan 8.230 nan 0.000 0.600 52 N N 1.497 120.169 118.700 -0.047 0.000 2.219 52 N HA 0.032 4.772 4.740 0.001 0.000 0.263 52 N C 1.260 176.730 175.510 -0.067 0.000 1.269 52 N CA 2.008 55.033 53.050 -0.043 0.000 0.831 52 N CB 0.380 38.847 38.487 -0.034 0.000 1.059 52 N HN 0.712 nan 8.380 nan 0.000 0.475 53 G N 2.458 111.225 108.800 -0.055 0.000 2.184 53 G HA2 -0.241 3.720 3.960 0.001 0.000 0.264 53 G HA3 -0.241 3.720 3.960 0.001 0.000 0.264 53 G C -0.101 174.755 174.900 -0.073 0.000 0.975 53 G CA 0.589 45.653 45.100 -0.060 0.000 0.642 53 G HN 0.551 nan 8.290 nan 0.000 0.536 54 L N -0.680 120.491 121.223 -0.087 0.000 2.371 54 L HA 0.576 4.917 4.340 0.001 0.000 0.262 54 L C 0.082 176.939 176.870 -0.023 0.000 1.006 54 L CA -1.043 53.746 54.840 -0.085 0.000 0.818 54 L CB 2.027 43.931 42.059 -0.258 0.000 1.354 54 L HN 0.092 nan 8.230 nan 0.000 0.415 55 Q N 1.555 121.390 119.800 0.059 0.000 2.331 55 Q HA 0.559 4.900 4.340 0.001 0.000 0.257 55 Q C -0.194 175.869 176.000 0.104 0.000 0.957 55 Q CA -0.586 55.240 55.803 0.039 0.000 0.923 55 Q CB 1.873 30.669 28.738 0.098 0.000 1.212 55 Q HN 0.672 nan 8.270 nan 0.000 0.443 56 A N 2.317 125.134 122.820 -0.005 0.000 2.520 56 A HA 0.533 4.854 4.320 0.001 0.000 0.235 56 A C -0.252 177.450 177.584 0.196 0.000 1.065 56 A CA 0.390 52.504 52.037 0.127 0.000 0.764 56 A CB 0.242 19.326 19.000 0.140 0.000 1.002 56 A HN 0.767 nan 8.150 nan 0.000 0.502 57 A N 1.508 124.587 122.820 0.432 0.000 2.606 57 A HA 0.702 5.023 4.320 0.001 0.000 0.293 57 A C -1.007 176.951 177.584 0.623 0.000 1.082 57 A CA -0.557 51.826 52.037 0.577 0.000 0.685 57 A CB 0.983 20.389 19.000 0.677 0.000 1.284 57 A HN 0.868 nan 8.150 nan 0.000 0.408 58 L N 0.656 122.178 121.223 0.499 0.000 2.346 58 L HA 0.724 5.064 4.340 0.001 0.000 0.274 58 L C -0.377 176.447 176.870 -0.078 0.000 1.007 58 L CA -0.813 54.190 54.840 0.271 0.000 0.818 58 L CB 2.098 44.309 42.059 0.253 0.000 1.284 58 L HN 0.839 nan 8.230 nan 0.000 0.424 59 Q N 2.204 121.771 119.800 -0.389 0.000 2.325 59 Q HA 0.667 5.007 4.340 0.001 0.000 0.270 59 Q C -0.841 175.013 176.000 -0.243 0.000 1.020 59 Q CA -0.355 55.080 55.803 -0.613 0.000 0.785 59 Q CB 2.076 30.015 28.738 -1.332 0.000 1.259 59 Q HN 0.703 nan 8.270 nan 0.000 0.452 60 A N 3.756 126.465 122.820 -0.185 0.000 2.407 60 A HA 0.191 4.512 4.320 0.001 0.000 0.248 60 A C -0.049 177.598 177.584 0.104 0.000 1.082 60 A CA -0.234 51.781 52.037 -0.036 0.000 0.785 60 A CB 0.194 19.177 19.000 -0.029 0.000 1.020 60 A HN 0.917 nan 8.150 nan 0.000 0.489 61 D N 2.012 122.482 120.400 0.116 0.000 2.423 61 D HA 0.065 4.706 4.640 0.001 0.000 0.238 61 D C -1.360 175.050 176.300 0.184 0.000 1.142 61 D CA -1.155 52.923 54.000 0.129 0.000 0.884 61 D CB 0.955 41.807 40.800 0.087 0.000 1.199 61 D HN 0.211 nan 8.370 nan 0.000 0.438 62 P HA -0.106 nan 4.420 nan 0.000 0.221 62 P C 0.428 177.684 177.300 -0.074 0.000 1.145 62 P CA 0.804 63.848 63.100 -0.094 0.000 0.795 62 P CB 0.263 31.917 31.700 -0.076 0.000 0.775 63 D N -0.691 119.738 120.400 0.049 0.000 2.371 63 D HA -0.047 4.593 4.640 0.001 0.000 0.221 63 D C 0.947 177.389 176.300 0.236 0.000 0.986 63 D CA 0.791 54.885 54.000 0.156 0.000 0.899 63 D CB -0.681 40.200 40.800 0.136 0.000 0.902 63 D HN 0.350 nan 8.370 nan 0.000 0.530 64 N N -1.171 117.574 118.700 0.076 0.000 2.187 64 N HA 0.103 4.843 4.740 0.001 0.000 0.212 64 N C -0.642 174.546 175.510 -0.536 0.000 1.152 64 N CA -0.291 52.702 53.050 -0.094 0.000 0.872 64 N CB 0.852 39.349 38.487 0.017 0.000 1.025 64 N HN 0.158 nan 8.380 nan 0.000 0.514 65 Y N -1.052 118.874 120.300 -0.625 0.000 2.656 65 Y HA 0.569 5.119 4.550 0.000 0.000 0.334 65 Y C -1.862 173.946 175.900 -0.153 0.000 1.179 65 Y CA -1.549 56.184 58.100 -0.612 0.000 1.050 65 Y CB 0.831 39.173 38.460 -0.198 0.000 1.308 65 Y HN -0.144 nan 8.280 nan 0.000 0.456 66 D N 0.472 120.957 120.400 0.140 0.000 2.837 66 D HA 0.557 5.197 4.640 0.001 0.000 0.294 66 D C 0.698 177.148 176.300 0.250 0.000 1.158 66 D CA -0.376 53.724 54.000 0.167 0.000 1.073 66 D CB 0.920 41.877 40.800 0.261 0.000 1.419 66 D HN 0.867 nan 8.370 nan 0.000 0.584 67 A N -1.061 121.866 122.820 0.179 0.000 2.076 67 A HA -0.029 4.291 4.320 0.001 0.000 0.220 67 A C 1.656 179.340 177.584 0.167 0.000 1.160 67 A CA 2.220 54.356 52.037 0.166 0.000 0.653 67 A CB -0.867 18.200 19.000 0.113 0.000 0.801 67 A HN 0.576 nan 8.150 nan 0.000 0.455 68 T N -1.124 113.541 114.554 0.185 0.000 3.026 68 T HA 0.154 4.504 4.350 0.001 0.000 0.245 68 T C 0.563 175.391 174.700 0.213 0.000 1.004 68 T CA -0.120 62.082 62.100 0.170 0.000 1.069 68 T CB 0.083 69.029 68.868 0.131 0.000 1.005 68 T HN 0.357 nan 8.240 nan 0.000 0.472 69 N N 1.249 120.096 118.700 0.245 0.000 2.292 69 N HA 0.518 5.258 4.740 0.001 0.000 0.303 69 N C -1.598 174.003 175.510 0.152 0.000 1.140 69 N CA -0.570 52.613 53.050 0.222 0.000 0.788 69 N CB 2.630 41.291 38.487 0.289 0.000 1.361 69 N HN 0.071 nan 8.380 nan 0.000 0.489 70 L N 2.709 123.918 121.223 -0.023 0.000 2.312 70 L HA 0.447 4.787 4.340 0.001 0.000 0.281 70 L C -1.256 175.540 176.870 -0.125 0.000 1.070 70 L CA -0.266 54.448 54.840 -0.210 0.000 0.805 70 L CB -0.031 41.740 42.059 -0.480 0.000 1.174 70 L HN 0.503 nan 8.230 nan 0.000 0.434 71 Y N 2.078 122.384 120.300 0.009 0.000 2.544 71 Y HA 0.641 5.191 4.550 0.001 0.000 0.342 71 Y C -0.758 175.154 175.900 0.020 0.000 1.062 71 Y CA -1.499 56.595 58.100 -0.010 0.000 1.023 71 Y CB 0.975 39.431 38.460 -0.007 0.000 1.308 71 Y HN 0.446 nan 8.280 nan 0.000 0.457 72 M N 3.099 122.823 119.600 0.208 0.000 2.242 72 M HA 0.489 4.969 4.480 0.001 0.000 0.344 72 M C -0.649 175.867 176.300 0.360 0.000 1.140 72 M CA 0.071 55.503 55.300 0.219 0.000 1.160 72 M CB 1.185 33.876 32.600 0.152 0.000 1.491 72 M HN 0.855 nan 8.290 nan 0.000 0.459 73 T N -0.471 114.262 114.554 0.299 0.000 2.876 73 T HA 0.525 4.876 4.350 0.001 0.000 0.289 73 T C -0.122 174.579 174.700 0.002 0.000 1.014 73 T CA -1.106 61.114 62.100 0.199 0.000 0.986 73 T CB 1.603 70.603 68.868 0.221 0.000 1.021 73 T HN 0.756 nan 8.240 nan 0.000 0.458 74 S N 1.506 117.041 115.700 -0.276 0.000 2.686 74 S HA 0.361 4.832 4.470 0.001 0.000 0.270 74 S C 1.323 175.831 174.600 -0.152 0.000 1.194 74 S CA -0.927 57.016 58.200 -0.429 0.000 0.990 74 S CB 1.099 63.840 63.200 -0.765 0.000 1.029 74 S HN 0.833 nan 8.310 nan 0.000 0.560 75 R N 0.328 120.748 120.500 -0.134 0.000 2.152 75 R HA -0.016 4.324 4.340 0.001 0.000 0.232 75 R C 0.364 176.643 176.300 -0.035 0.000 1.117 75 R CA 1.305 57.370 56.100 -0.059 0.000 0.981 75 R CB -0.417 29.849 30.300 -0.057 0.000 0.870 75 R HN 0.647 nan 8.270 nan 0.000 0.451 76 N N 0.252 118.917 118.700 -0.059 0.000 2.276 76 N HA -0.006 4.734 4.740 0.001 0.000 0.212 76 N C -0.659 174.882 175.510 0.051 0.000 1.127 76 N CA 0.164 53.204 53.050 -0.018 0.000 0.834 76 N CB -0.122 38.340 38.487 -0.041 0.000 1.014 76 N HN 0.315 nan 8.380 nan 0.000 0.491 80 K N 0.895 121.266 120.400 -0.049 0.000 2.426 80 K HA 0.547 4.868 4.320 0.001 0.000 0.254 80 K C -1.044 175.550 176.600 -0.010 0.000 0.936 80 K CA -0.885 55.321 56.287 -0.135 0.000 0.801 80 K CB 2.562 34.656 32.500 -0.678 0.000 1.139 80 K HN 0.150 nan 8.250 nan 0.000 0.424 81 L N 3.731 124.976 121.223 0.036 0.000 2.295 81 L HA 0.332 4.672 4.340 0.001 0.000 0.281 81 L C -0.939 175.930 176.870 -0.001 0.000 1.018 81 L CA -0.429 54.344 54.840 -0.110 0.000 0.841 81 L CB 0.601 42.431 42.059 -0.382 0.000 1.218 81 L HN 0.471 nan 8.230 nan 0.000 0.424 82 N N 3.973 122.676 118.700 0.005 0.000 2.454 82 N HA 0.314 5.055 4.740 0.001 0.000 0.260 82 N C -0.298 175.190 175.510 -0.036 0.000 1.218 82 N CA 0.268 53.344 53.050 0.044 0.000 0.904 82 N CB 1.274 39.778 38.487 0.029 0.000 1.065 82 N HN 0.503 nan 8.380 nan 0.000 0.462 83 V N -0.807 119.066 119.914 -0.069 0.000 3.160 83 V HA 0.794 4.915 4.120 0.001 0.000 0.310 83 V C -0.604 175.355 176.094 -0.224 0.000 1.181 83 V CA -1.045 61.172 62.300 -0.138 0.000 1.047 83 V CB 2.414 34.154 31.823 -0.138 0.000 1.068 83 V HN 0.721 nan 8.190 nan 0.000 0.441 84 K N 1.442 121.692 120.400 -0.250 0.000 2.482 84 K HA 0.799 5.119 4.320 0.001 0.000 0.257 84 K C -1.816 174.563 176.600 -0.368 0.000 0.969 84 K CA -0.966 55.122 56.287 -0.331 0.000 0.842 84 K CB 2.659 35.024 32.500 -0.226 0.000 1.359 84 K HN 0.723 nan 8.250 nan 0.000 0.441 85 L N 1.261 122.176 121.223 -0.514 0.000 2.334 85 L HA 0.597 4.938 4.340 0.001 0.000 0.276 85 L C -0.660 175.913 176.870 -0.494 0.000 1.014 85 L CA -0.874 53.551 54.840 -0.691 0.000 0.815 85 L CB 1.874 43.102 42.059 -1.385 0.000 1.268 85 L HN 0.751 nan 8.230 nan 0.000 0.428 86 K N 1.901 122.097 120.400 -0.340 0.000 2.565 86 K HA 0.642 4.962 4.320 0.001 0.000 0.251 86 K C -1.126 175.424 176.600 -0.082 0.000 0.956 86 K CA -0.520 55.709 56.287 -0.097 0.000 0.809 86 K CB 2.089 34.560 32.500 -0.049 0.000 1.267 86 K HN 0.688 nan 8.250 nan 0.000 0.438 87 A N 1.929 124.714 122.820 -0.057 0.000 2.477 87 A HA 0.140 4.460 4.320 0.001 0.000 0.246 87 A C 1.091 178.750 177.584 0.125 0.000 1.078 87 A CA 0.390 52.425 52.037 -0.004 0.000 0.770 87 A CB 0.228 19.190 19.000 -0.063 0.000 1.011 87 A HN 0.878 nan 8.150 nan 0.000 0.494 88 T N -1.171 113.493 114.554 0.183 0.000 3.118 88 T HA -0.055 4.296 4.350 0.001 0.000 0.260 88 T C 0.612 175.408 174.700 0.159 0.000 1.139 88 T CA 1.112 63.294 62.100 0.137 0.000 1.085 88 T CB -0.216 68.721 68.868 0.115 0.000 0.934 88 T HN 0.726 nan 8.240 nan 0.000 0.518 89 D N 0.464 121.012 120.400 0.247 0.000 2.340 89 D HA 0.224 4.864 4.640 0.001 0.000 0.217 89 D C 1.620 178.041 176.300 0.201 0.000 1.081 89 D CA 0.343 54.486 54.000 0.238 0.000 0.842 89 D CB -0.612 40.394 40.800 0.342 0.000 0.934 89 D HN 0.501 nan 8.370 nan 0.000 0.511 90 G N 0.745 109.650 108.800 0.174 0.000 2.184 90 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 90 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 90 G C 0.460 175.445 174.900 0.141 0.000 0.975 90 G CA 0.562 45.740 45.100 0.131 0.000 0.642 90 G HN 0.815 nan 8.290 nan 0.000 0.536 91 S N -0.215 115.606 115.700 0.202 0.000 2.576 91 S HA 0.571 5.041 4.470 0.001 0.000 0.272 91 S C 0.480 175.179 174.600 0.164 0.000 1.352 91 S CA 0.493 58.780 58.200 0.146 0.000 1.021 91 S CB 1.562 64.837 63.200 0.126 0.000 0.887 91 S HN 0.861 nan 8.310 nan 0.000 0.542 92 S N 1.954 117.640 115.700 -0.023 0.000 2.475 92 S HA 0.506 4.976 4.470 0.001 0.000 0.281 92 S C -1.007 173.431 174.600 -0.270 0.000 1.198 92 S CA -0.508 57.651 58.200 -0.068 0.000 1.063 92 S CB -0.190 62.930 63.200 -0.133 0.000 0.972 92 S HN 0.713 nan 8.310 nan 0.000 0.486 93 W N 0.513 121.564 121.300 -0.415 0.000 3.031 93 W HA 0.512 5.173 4.660 0.002 0.000 0.337 93 W C -0.428 175.709 176.519 -0.636 0.000 1.187 93 W CA -0.637 56.278 57.345 -0.717 0.000 1.166 93 W CB 1.289 30.020 29.460 -1.214 0.000 1.437 93 W HN 0.325 nan 8.180 nan 0.000 0.551 94 T N 1.630 115.775 114.554 -0.682 0.000 2.841 94 T HA 0.346 4.696 4.350 0.001 0.000 0.283 94 T C -1.839 172.591 174.700 -0.450 0.000 1.000 94 T CA -0.464 61.255 62.100 -0.636 0.000 0.977 94 T CB 1.060 69.295 68.868 -1.055 0.000 0.979 94 T HN 0.226 nan 8.240 nan 0.000 0.446 95 Y N 1.593 121.816 120.300 -0.128 0.000 2.341 95 Y HA 0.674 5.225 4.550 0.001 0.000 0.337 95 Y C 0.040 175.925 175.900 -0.025 0.000 1.014 95 Y CA -0.409 57.713 58.100 0.036 0.000 1.111 95 Y CB 1.234 39.770 38.460 0.127 0.000 1.194 95 Y HN 0.877 nan 8.280 nan 0.000 0.462 96 G N 3.207 111.368 108.800 -1.064 0.000 2.691 96 G HA2 0.250 4.210 3.960 0.001 0.000 0.298 96 G HA3 0.250 4.210 3.960 0.001 0.000 0.298 96 G C -1.162 173.305 174.900 -0.721 0.000 1.471 96 G CA -0.938 43.674 45.100 -0.814 0.000 0.912 96 G HN 0.797 nan 8.290 nan 0.000 0.553 97 N N -0.379 118.036 118.700 -0.475 0.000 2.725 97 N HA -0.166 4.575 4.740 0.001 0.000 0.251 97 N C 1.517 176.660 175.510 -0.612 0.000 1.031 97 N CA 2.060 54.980 53.050 -0.218 0.000 0.720 97 N CB -0.573 37.906 38.487 -0.014 0.000 0.930 97 N HN 2.195 nan 8.380 nan 0.000 0.543 98 G N -2.696 105.560 108.800 -0.907 0.000 2.179 98 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 98 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 98 G C 0.054 174.626 174.900 -0.547 0.000 0.977 98 G CA 0.347 44.686 45.100 -1.267 0.000 0.641 98 G HN 0.481 nan 8.290 nan 0.000 0.533 99 V N 0.311 119.979 119.914 -0.411 0.000 2.495 99 V HA 0.698 4.818 4.120 0.001 0.000 0.298 99 V C -0.470 175.683 176.094 0.098 0.000 1.031 99 V CA -0.808 61.419 62.300 -0.122 0.000 0.871 99 V CB 1.951 33.776 31.823 0.003 0.000 0.988 99 V HN 0.347 nan 8.190 nan 0.000 0.432 100 F N 6.981 126.991 119.950 0.100 0.000 2.382 100 F HA 0.709 5.237 4.527 0.002 0.000 0.361 100 F C -0.714 175.292 175.800 0.345 0.000 1.109 100 F CA -0.700 57.406 58.000 0.176 0.000 1.031 100 F CB 0.778 39.856 39.000 0.130 0.000 1.234 100 F HN 0.622 nan 8.300 nan 0.000 0.445 101 Y N 3.393 123.573 120.300 -0.199 0.000 2.462 101 Y HA 0.523 5.073 4.550 0.001 0.000 0.346 101 Y C -1.091 174.428 175.900 -0.635 0.000 0.976 101 Y CA -1.621 56.294 58.100 -0.308 0.000 1.044 101 Y CB 0.971 39.112 38.460 -0.531 0.000 1.230 101 Y HN 0.462 nan 8.280 nan 0.000 0.455 102 K N 1.685 121.531 120.400 -0.922 0.000 2.249 102 K HA 0.240 4.560 4.320 0.001 0.000 0.280 102 K C 0.317 176.453 176.600 -0.773 0.000 1.033 102 K CA -0.000 55.347 56.287 -1.566 0.000 0.946 102 K CB 1.194 32.515 32.500 -1.966 0.000 1.005 102 K HN 1.003 nan 8.250 nan 0.000 0.469 103 T N 2.381 116.511 114.554 -0.706 0.000 2.701 103 T HA -0.062 4.289 4.350 0.001 0.000 0.263 103 T C -0.029 174.511 174.700 -0.266 0.000 1.040 103 T CA 1.109 62.982 62.100 -0.378 0.000 1.147 103 T CB 0.031 68.709 68.868 -0.316 0.000 0.865 103 T HN 0.542 nan 8.240 nan 0.000 0.426 104 E N 1.408 121.422 120.200 -0.311 0.000 2.283 104 E HA 0.470 4.821 4.350 0.001 0.000 0.278 104 E C 0.382 176.861 176.600 -0.201 0.000 1.027 104 E CA -0.272 56.007 56.400 -0.202 0.000 0.843 104 E CB 1.151 30.754 29.700 -0.162 0.000 1.062 104 E HN 0.352 nan 8.360 nan 0.000 0.401 105 G N 0.718 109.450 108.800 -0.113 0.000 2.651 105 G HA2 0.493 4.453 3.960 0.001 0.000 0.260 105 G HA3 0.493 4.453 3.960 0.001 0.000 0.260 105 G C 0.352 175.218 174.900 -0.057 0.000 1.216 105 G CA 0.307 45.358 45.100 -0.081 0.000 0.913 105 G HN 0.679 nan 8.290 nan 0.000 0.535 106 G N -0.372 108.408 108.800 -0.032 0.000 2.592 106 G HA2 -0.130 3.831 3.960 0.001 0.000 0.684 106 G HA3 -0.130 3.831 3.960 0.001 0.000 0.684 106 G C -0.361 174.571 174.900 0.054 0.000 1.291 106 G CA -0.471 44.630 45.100 0.002 0.000 0.891 106 G HN 0.872 nan 8.290 nan 0.000 0.544 107 N N -0.664 118.082 118.700 0.077 0.000 2.453 107 N HA 0.506 5.246 4.740 0.001 0.000 0.253 107 N C -0.467 175.191 175.510 0.246 0.000 1.252 107 N CA 0.797 53.927 53.050 0.132 0.000 0.917 107 N CB 1.175 39.712 38.487 0.082 0.000 1.117 107 N HN 0.805 nan 8.380 nan 0.000 0.442 108 W N -0.462 120.865 121.300 0.045 0.000 3.419 108 W HA 0.530 5.190 4.660 0.000 0.000 0.298 108 W C -1.229 175.345 176.519 0.091 0.000 1.260 108 W CA -0.640 56.748 57.345 0.073 0.000 1.199 108 W CB 1.169 30.689 29.460 0.100 0.000 1.349 108 W HN 0.532 nan 8.180 nan 0.000 0.557 109 G N 1.721 110.051 108.800 -0.782 0.000 2.682 109 G HA2 0.747 4.708 3.960 0.001 0.000 0.300 109 G HA3 0.747 4.708 3.960 0.001 0.000 0.300 109 G C -0.746 173.321 174.900 -1.389 0.000 1.391 109 G CA 0.042 44.636 45.100 -0.844 0.000 0.990 109 G HN 1.432 nan 8.290 nan 0.000 0.501 110 G N 0.065 108.135 108.800 -1.216 0.000 2.441 110 G HA2 0.504 4.464 3.960 0.001 0.000 0.225 110 G HA3 0.504 4.464 3.960 0.001 0.000 0.225 110 G C -1.914 172.641 174.900 -0.576 0.000 1.200 110 G CA -0.698 43.923 45.100 -0.798 0.000 0.947 110 G HN 0.889 nan 8.290 nan 0.000 0.484 111 H N -1.792 117.287 119.070 0.015 0.000 2.806 111 H HA 0.646 5.202 4.556 0.001 0.000 0.367 111 H C -0.925 174.488 175.328 0.142 0.000 1.136 111 H CA -0.490 55.605 56.048 0.078 0.000 1.178 111 H CB 2.457 32.228 29.762 0.016 0.000 1.718 111 H HN 0.366 nan 8.280 nan 0.000 0.540 112 V N 2.358 122.355 119.914 0.139 0.000 2.384 112 V HA 0.500 4.620 4.120 0.001 0.000 0.287 112 V C 0.694 176.752 176.094 -0.060 0.000 1.020 112 V CA -0.711 61.572 62.300 -0.028 0.000 0.850 112 V CB 1.545 33.267 31.823 -0.169 0.000 0.987 112 V HN 0.961 nan 8.190 nan 0.000 0.436 113 G N 4.751 113.502 108.800 -0.081 0.000 2.415 113 G HA2 0.619 4.579 3.960 0.001 0.000 0.269 113 G HA3 0.619 4.579 3.960 0.001 0.000 0.269 113 G C -0.699 174.103 174.900 -0.163 0.000 1.209 113 G CA -0.322 44.725 45.100 -0.089 0.000 0.835 113 G HN 0.621 nan 8.290 nan 0.000 0.534 114 I N 1.526 122.013 120.570 -0.139 0.000 2.404 114 I HA 0.450 4.620 4.170 0.001 0.000 0.293 114 I C 0.255 176.295 176.117 -0.128 0.000 0.992 114 I CA -0.399 60.803 61.300 -0.164 0.000 1.149 114 I CB 2.180 40.094 38.000 -0.142 0.000 1.315 114 I HN 0.581 nan 8.210 nan 0.000 0.446 115 S N 4.094 119.711 115.700 -0.138 0.000 2.595 115 S HA 0.646 5.117 4.470 0.001 0.000 0.281 115 S C -0.636 173.896 174.600 -0.113 0.000 1.117 115 S CA -0.960 57.174 58.200 -0.109 0.000 0.873 115 S CB 1.638 64.782 63.200 -0.094 0.000 1.108 115 S HN 0.221 nan 8.310 nan 0.000 0.477 116 V N 2.048 121.904 119.914 -0.097 0.000 2.599 116 V HA 0.174 4.295 4.120 0.001 0.000 0.300 116 V C 0.038 176.082 176.094 -0.085 0.000 1.034 116 V CA 0.334 62.578 62.300 -0.094 0.000 1.115 116 V CB 0.305 32.076 31.823 -0.088 0.000 0.934 116 V HN 0.959 nan 8.190 nan 0.000 0.485 117 D N 4.034 124.385 120.400 -0.082 0.000 2.477 117 D HA 0.531 5.171 4.640 0.001 0.000 0.239 117 D C 0.215 176.486 176.300 -0.048 0.000 1.102 117 D CA 0.931 54.890 54.000 -0.068 0.000 0.901 117 D CB 0.473 41.225 40.800 -0.080 0.000 1.026 117 D HN 1.026 nan 8.370 nan 0.000 0.515 118 G N 2.945 111.719 108.800 -0.043 0.000 2.719 118 G HA2 -0.200 3.761 3.960 0.001 0.000 0.686 118 G HA3 -0.200 3.761 3.960 0.001 0.000 0.686 118 G C -0.402 174.473 174.900 -0.041 0.000 1.201 118 G CA -1.118 43.961 45.100 -0.034 0.000 0.768 118 G HN 0.484 nan 8.290 nan 0.000 0.629 119 N N 0.925 119.604 118.700 -0.035 0.000 2.411 119 N HA 0.243 4.983 4.740 0.001 0.000 0.261 119 N C 0.782 176.268 175.510 -0.041 0.000 1.248 119 N CA 0.597 53.624 53.050 -0.037 0.000 0.885 119 N CB 0.794 39.264 38.487 -0.029 0.000 1.062 119 N HN 0.679 nan 8.380 nan 0.000 0.471 120 Q N -0.061 119.708 119.800 -0.051 0.000 2.409 120 Q HA 0.077 4.418 4.340 0.001 0.000 0.345 120 Q C 0.562 176.528 176.000 -0.058 0.000 0.847 120 Q CA -0.157 55.612 55.803 -0.057 0.000 1.092 120 Q CB 0.318 29.010 28.738 -0.078 0.000 1.377 120 Q HN 0.696 nan 8.270 nan 0.000 0.399 121 T N -3.331 111.197 114.554 -0.044 0.000 3.113 121 T HA -0.077 4.274 4.350 0.001 0.000 0.263 121 T C 0.881 175.565 174.700 -0.027 0.000 1.143 121 T CA 0.877 62.954 62.100 -0.037 0.000 1.090 121 T CB 0.088 68.938 68.868 -0.029 0.000 0.922 121 T HN 0.121 nan 8.240 nan 0.000 0.521 122 D N 0.865 121.250 120.400 -0.025 0.000 2.340 122 D HA 0.085 4.725 4.640 0.001 0.000 0.220 122 D C 0.550 176.845 176.300 -0.008 0.000 1.039 122 D CA 0.266 54.257 54.000 -0.015 0.000 0.866 122 D CB 0.186 40.977 40.800 -0.015 0.000 0.913 122 D HN 0.376 nan 8.370 nan 0.000 0.523 123 K N 2.250 122.642 120.400 -0.015 0.000 2.295 123 K HA 0.198 4.518 4.320 0.001 0.000 0.270 123 K C -2.152 174.479 176.600 0.053 0.000 1.011 123 K CA -1.509 54.786 56.287 0.013 0.000 0.953 123 K CB 0.441 32.920 32.500 -0.035 0.000 0.956 123 K HN 0.037 nan 8.250 nan 0.000 0.477 124 P HA 0.040 nan 4.420 nan 0.000 0.276 124 P C -0.324 177.077 177.300 0.169 0.000 1.252 124 P CA -0.355 62.808 63.100 0.105 0.000 0.802 124 P CB 0.187 31.932 31.700 0.075 0.000 1.035 125 T N -1.771 112.847 114.554 0.106 0.000 2.900 125 T HA 0.507 4.858 4.350 0.001 0.000 0.307 125 T C 0.640 175.411 174.700 0.117 0.000 1.065 125 T CA 0.393 62.562 62.100 0.115 0.000 1.105 125 T CB -0.101 68.801 68.868 0.058 0.000 0.979 125 T HN 0.885 nan 8.240 nan 0.000 0.544 126 G N 0.453 109.336 108.800 0.138 0.000 2.369 126 G HA2 0.201 4.161 3.960 0.001 0.000 0.295 126 G HA3 0.201 4.161 3.960 0.001 0.000 0.295 126 G C -1.470 173.481 174.900 0.085 0.000 1.298 126 G CA -0.829 44.292 45.100 0.036 0.000 0.940 126 G HN 0.987 nan 8.290 nan 0.000 0.536 127 E N -0.258 119.927 120.200 -0.024 0.000 2.167 127 E HA 0.582 4.932 4.350 0.001 0.000 0.284 127 E C -1.038 175.536 176.600 -0.043 0.000 1.016 127 E CA -0.531 55.890 56.400 0.036 0.000 0.817 127 E CB 0.554 30.259 29.700 0.008 0.000 1.080 127 E HN 0.407 nan 8.360 nan 0.000 0.397 128 Y N 2.019 122.325 120.300 0.009 0.000 2.409 128 Y HA 0.357 4.906 4.550 -0.002 0.000 0.339 128 Y C 0.390 176.302 175.900 0.019 0.000 1.033 128 Y CA -0.764 57.345 58.100 0.016 0.000 1.094 128 Y CB 2.188 40.653 38.460 0.009 0.000 1.210 128 Y HN 0.461 nan 8.280 nan 0.000 0.456 129 T N 1.103 115.757 114.554 0.166 0.000 2.900 129 T HA 0.689 5.040 4.350 0.001 0.000 0.295 129 T C -1.698 173.064 174.700 0.102 0.000 1.044 129 T CA -0.819 61.344 62.100 0.105 0.000 0.995 129 T CB 1.797 70.706 68.868 0.069 0.000 1.072 129 T HN 0.453 nan 8.240 nan 0.000 0.473 130 L N 2.388 123.650 121.223 0.066 0.000 2.406 130 L HA 0.613 4.953 4.340 0.001 0.000 0.272 130 L C -1.364 175.524 176.870 0.030 0.000 0.980 130 L CA -0.570 54.296 54.840 0.042 0.000 0.831 130 L CB 1.838 43.901 42.059 0.007 0.000 1.253 130 L HN 0.785 nan 8.230 nan 0.000 0.406 131 N N 5.657 124.379 118.700 0.035 0.000 2.372 131 N HA 0.602 5.342 4.740 0.001 0.000 0.291 131 N C -1.457 174.067 175.510 0.023 0.000 1.024 131 N CA -0.327 52.744 53.050 0.034 0.000 0.873 131 N CB 2.334 40.849 38.487 0.047 0.000 1.206 131 N HN 0.556 nan 8.380 nan 0.000 0.486 132 L N 1.557 122.793 121.223 0.023 0.000 2.381 132 L HA 0.428 4.768 4.340 0.001 0.000 0.274 132 L C -0.097 176.808 176.870 0.059 0.000 0.988 132 L CA -0.530 54.322 54.840 0.019 0.000 0.824 132 L CB 2.159 44.221 42.059 0.005 0.000 1.263 132 L HN 0.306 nan 8.230 nan 0.000 0.410 133 T N 1.316 115.911 114.554 0.069 0.000 2.823 133 T HA 0.495 4.845 4.350 0.001 0.000 0.279 133 T C 0.317 175.180 174.700 0.271 0.000 0.998 133 T CA -0.531 61.659 62.100 0.150 0.000 0.994 133 T CB 1.774 70.740 68.868 0.164 0.000 0.960 133 T HN 0.686 nan 8.240 nan 0.000 0.448 134 G N 0.658 109.632 108.800 0.289 0.000 2.467 134 G HA2 0.612 4.572 3.960 0.001 0.000 0.257 134 G HA3 0.612 4.572 3.960 0.001 0.000 0.257 134 G C 0.137 175.281 174.900 0.406 0.000 1.227 134 G CA -0.004 45.306 45.100 0.350 0.000 0.835 134 G HN 1.012 nan 8.290 nan 0.000 0.556 135 G N -0.221 108.812 108.800 0.389 0.000 2.435 135 G HA2 0.620 4.580 3.960 0.001 0.000 0.296 135 G HA3 0.620 4.580 3.960 0.001 0.000 0.296 135 G C -1.559 173.413 174.900 0.120 0.000 1.240 135 G CA -0.182 44.908 45.100 -0.018 0.000 0.872 135 G HN 1.340 nan 8.290 nan 0.000 0.480 136 Y N -2.135 118.057 120.300 -0.180 0.000 2.615 136 Y HA 0.809 5.359 4.550 0.001 0.000 0.341 136 Y C -1.115 174.806 175.900 0.036 0.000 1.089 136 Y CA -2.240 55.867 58.100 0.012 0.000 1.049 136 Y CB 1.782 40.235 38.460 -0.012 0.000 1.296 136 Y HN 0.729 nan 8.280 nan 0.000 0.470 137 W N 3.814 125.185 121.300 0.118 0.000 2.478 137 W HA 0.627 5.288 4.660 0.001 0.000 0.318 137 W C -1.481 175.049 176.519 0.019 0.000 1.062 137 W CA -0.497 56.835 57.345 -0.023 0.000 1.210 137 W CB 2.326 31.717 29.460 -0.114 0.000 1.325 137 W HN 0.910 nan 8.180 nan 0.000 0.496 138 T N 3.052 117.328 114.554 -0.463 0.000 2.924 138 T HA 0.500 4.850 4.350 0.001 0.000 0.291 138 T C -0.405 173.926 174.700 -0.614 0.000 1.045 138 T CA -0.820 61.072 62.100 -0.348 0.000 1.015 138 T CB 2.387 71.157 68.868 -0.164 0.000 1.103 138 T HN 0.461 nan 8.240 nan 0.000 0.496 139 N N 0.000 118.521 118.700 -0.299 0.000 1.763 139 N HA 0.000 4.740 4.740 0.001 0.000 0.220 139 N CA 0.000 52.918 53.050 -0.220 0.000 0.885 139 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667