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 3e03_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLTLSGKTLF ITGASRGIGL AIALRAARDG ANVAIAAKSA VANPKLPGTI DATA SEQUENCE HSAAAAVNAA GGQGLALKCD IREEDQVRAA VAATVDTFGG IDILVNNASA DATA SEQUENCE IWLRGTLDTP XKRFDLXQQV NARGSFVCAQ ACLPHLLQAP NPHILTLAPP DATA SEQUENCE PSLNPAWWGA HTGYTLAKXG XSLVTLGLAA EFGPQGVAIN ALWPRTVIAT DATA SEQUENCE XXXXXXXGVD AAACRRPEIX ADAAHAVLTR EAAGFHGQFL IDDEVLAQAG DATA SEQUENCE ITDLSGYAVD PQRALLPDLF LEEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 L N 1.718 122.982 121.223 0.069 0.000 2.439 3 L HA 0.668 5.008 4.340 0.000 0.000 0.269 3 L C 0.646 177.582 176.870 0.110 0.000 1.179 3 L CA 0.132 55.008 54.840 0.059 0.000 0.828 3 L CB 1.270 43.344 42.059 0.025 0.000 1.106 3 L HN 0.937 nan 8.230 nan 0.000 0.467 4 T N 2.175 116.759 114.554 0.050 0.000 2.916 4 T HA 0.439 4.790 4.350 0.000 0.000 0.305 4 T C 0.158 174.862 174.700 0.005 0.000 1.119 4 T CA -0.606 61.544 62.100 0.084 0.000 1.008 4 T CB 1.106 70.012 68.868 0.063 0.000 1.129 4 T HN 0.464 nan 8.240 nan 0.000 0.480 5 L N 2.611 123.848 121.223 0.024 0.000 2.685 5 L HA 0.332 4.672 4.340 0.000 0.000 0.233 5 L C 1.312 178.173 176.870 -0.015 0.000 1.173 5 L CA -0.252 54.572 54.840 -0.027 0.000 0.961 5 L CB 0.209 42.245 42.059 -0.039 0.000 1.217 5 L HN 0.589 nan 8.230 nan 0.000 0.478 6 S N 0.414 116.115 115.700 0.002 0.000 2.593 6 S HA 0.162 4.632 4.470 0.000 0.000 0.300 6 S C 1.484 176.072 174.600 -0.020 0.000 1.267 6 S CA 0.978 59.174 58.200 -0.008 0.000 1.065 6 S CB 0.313 63.515 63.200 0.003 0.000 0.807 6 S HN 0.729 nan 8.310 nan 0.000 0.499 7 G N 4.192 112.972 108.800 -0.033 0.000 2.245 7 G HA2 -0.217 3.743 3.960 0.000 0.000 0.264 7 G HA3 -0.217 3.743 3.960 0.000 0.000 0.264 7 G C 0.061 174.930 174.900 -0.052 0.000 0.985 7 G CA 0.455 45.535 45.100 -0.034 0.000 0.625 7 G HN 0.680 nan 8.290 nan 0.000 0.536 8 K N 1.001 121.363 120.400 -0.062 0.000 2.154 8 K HA 0.574 4.895 4.320 0.000 0.000 0.264 8 K C -0.076 176.448 176.600 -0.126 0.000 1.008 8 K CA 0.004 56.251 56.287 -0.067 0.000 0.937 8 K CB 1.074 33.543 32.500 -0.051 0.000 1.002 8 K HN 0.127 nan 8.250 nan 0.000 0.469 9 T N 2.848 117.337 114.554 -0.108 0.000 2.772 9 T HA 0.417 4.767 4.350 0.000 0.000 0.288 9 T C -0.307 174.361 174.700 -0.054 0.000 0.994 9 T CA -0.651 61.354 62.100 -0.159 0.000 0.951 9 T CB 0.458 69.265 68.868 -0.103 0.000 0.933 9 T HN 0.128 nan 8.240 nan 0.000 0.447 10 L N 3.426 124.610 121.223 -0.065 0.000 2.307 10 L HA 0.571 4.912 4.340 0.000 0.000 0.284 10 L C -0.548 176.373 176.870 0.085 0.000 1.023 10 L CA -0.602 54.245 54.840 0.012 0.000 0.810 10 L CB 0.997 43.042 42.059 -0.025 0.000 1.231 10 L HN 0.602 nan 8.230 nan 0.000 0.423 11 F N 4.910 124.849 119.950 -0.017 0.000 2.361 11 F HA 0.634 5.161 4.527 0.000 0.000 0.364 11 F C -0.460 175.339 175.800 -0.002 0.000 1.117 11 F CA -0.441 57.559 58.000 0.000 0.000 1.071 11 F CB 0.519 39.521 39.000 0.003 0.000 1.188 11 F HN 0.237 nan 8.300 nan 0.000 0.464 12 I N 5.522 125.966 120.570 -0.210 0.000 2.389 12 I HA 0.263 4.433 4.170 0.000 0.000 0.288 12 I C -0.100 175.900 176.117 -0.195 0.000 0.999 12 I CA -0.796 60.440 61.300 -0.108 0.000 1.129 12 I CB 2.061 40.015 38.000 -0.076 0.000 1.288 12 I HN 0.540 nan 8.210 nan 0.000 0.444 13 T N 1.306 115.825 114.554 -0.058 0.000 2.889 13 T HA 0.477 4.828 4.350 0.000 0.000 0.291 13 T C 1.083 175.763 174.700 -0.034 0.000 0.995 13 T CA 0.148 62.220 62.100 -0.047 0.000 1.092 13 T CB 1.528 70.437 68.868 0.068 0.000 0.954 13 T HN 1.076 nan 8.240 nan 0.000 0.506 14 G N 1.334 110.108 108.800 -0.043 0.000 2.179 14 G HA2 -0.105 3.855 3.960 0.000 0.000 0.257 14 G HA3 -0.105 3.855 3.960 0.000 0.000 0.257 14 G C 0.619 175.499 174.900 -0.034 0.000 1.010 14 G CA -0.013 45.072 45.100 -0.024 0.000 0.736 14 G HN 1.605 nan 8.290 nan 0.000 0.513 15 A N 0.251 123.034 122.820 -0.062 0.000 2.411 15 A HA 0.600 4.920 4.320 0.000 0.000 0.251 15 A C 2.116 179.665 177.584 -0.057 0.000 1.317 15 A CA 1.412 53.414 52.037 -0.058 0.000 0.904 15 A CB -0.383 18.572 19.000 -0.075 0.000 0.993 15 A HN 1.496 nan 8.150 nan 0.000 0.504 16 S N -0.357 115.311 115.700 -0.054 0.000 2.474 16 S HA 0.095 4.565 4.470 0.000 0.000 0.235 16 S C 0.883 175.466 174.600 -0.029 0.000 0.997 16 S CA 0.338 58.511 58.200 -0.046 0.000 0.949 16 S CB 0.053 63.227 63.200 -0.043 0.000 0.766 16 S HN 0.638 nan 8.310 nan 0.000 0.517 17 R N -1.537 118.949 120.500 -0.025 0.000 2.756 17 R HA 0.559 4.900 4.340 0.000 0.000 0.273 17 R C 0.499 176.789 176.300 -0.017 0.000 1.030 17 R CA -0.487 55.602 56.100 -0.018 0.000 0.887 17 R CB 0.278 30.569 30.300 -0.014 0.000 1.274 17 R HN 0.270 nan 8.270 nan 0.000 0.461 18 G N 0.799 109.589 108.800 -0.017 0.000 2.564 18 G HA2 -0.332 3.629 3.960 0.000 0.000 0.273 18 G HA3 -0.332 3.629 3.960 0.000 0.000 0.273 18 G C 0.758 175.646 174.900 -0.021 0.000 1.242 18 G CA 0.331 45.419 45.100 -0.020 0.000 0.951 18 G HN 0.539 nan 8.290 nan 0.000 0.564 19 I N 1.727 122.283 120.570 -0.024 0.000 2.286 19 I HA -0.077 4.093 4.170 0.000 0.000 0.248 19 I C 3.072 179.181 176.117 -0.014 0.000 1.115 19 I CA 1.883 63.168 61.300 -0.025 0.000 1.392 19 I CB -0.749 37.231 38.000 -0.034 0.000 1.065 19 I HN 0.667 nan 8.210 nan 0.000 0.418 20 G N 1.118 109.912 108.800 -0.010 0.000 2.446 20 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 20 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 20 G C 1.639 176.526 174.900 -0.021 0.000 1.168 20 G CA 0.677 45.770 45.100 -0.012 0.000 0.771 20 G HN 0.263 nan 8.290 nan 0.000 0.551 21 L N 1.455 122.665 121.223 -0.023 0.000 2.017 21 L HA 0.136 4.476 4.340 0.000 0.000 0.208 21 L C 3.077 179.937 176.870 -0.016 0.000 1.073 21 L CA 2.190 57.017 54.840 -0.023 0.000 0.745 21 L CB -0.853 41.193 42.059 -0.021 0.000 0.894 21 L HN 0.243 nan 8.230 nan 0.000 0.432 22 A N -0.130 122.682 122.820 -0.012 0.000 1.883 22 A HA -0.232 4.088 4.320 0.000 0.000 0.217 22 A C 2.290 179.873 177.584 -0.003 0.000 1.186 22 A CA 2.345 54.379 52.037 -0.006 0.000 0.624 22 A CB -0.969 18.027 19.000 -0.006 0.000 0.822 22 A HN 0.536 nan 8.150 nan 0.000 0.444 23 I N -0.360 120.208 120.570 -0.003 0.000 2.179 23 I HA -0.290 3.881 4.170 0.000 0.000 0.242 23 I C 3.017 179.136 176.117 0.003 0.000 1.088 23 I CA 1.008 62.312 61.300 0.006 0.000 1.357 23 I CB -0.464 37.539 38.000 0.006 0.000 1.051 23 I HN 0.373 nan 8.210 nan 0.000 0.409 24 A N 1.174 123.987 122.820 -0.012 0.000 1.903 24 A HA -0.222 4.098 4.320 0.000 0.000 0.219 24 A C 2.302 179.876 177.584 -0.015 0.000 1.191 24 A CA 1.780 53.804 52.037 -0.021 0.000 0.638 24 A CB -1.002 17.978 19.000 -0.034 0.000 0.823 24 A HN 0.423 nan 8.150 nan 0.000 0.451 25 L N -1.689 119.527 121.223 -0.012 0.000 2.109 25 L HA -0.125 4.216 4.340 0.000 0.000 0.207 25 L C 2.745 179.609 176.870 -0.010 0.000 1.086 25 L CA 1.474 56.308 54.840 -0.011 0.000 0.760 25 L CB -0.456 41.597 42.059 -0.010 0.000 0.910 25 L HN 0.371 nan 8.230 nan 0.000 0.437 26 R N 0.987 121.485 120.500 -0.004 0.000 2.075 26 R HA -0.096 4.244 4.340 0.000 0.000 0.232 26 R C 2.213 178.526 176.300 0.021 0.000 1.126 26 R CA 1.708 57.801 56.100 -0.011 0.000 0.963 26 R CB -0.641 29.657 30.300 -0.002 0.000 0.858 26 R HN 0.281 nan 8.270 nan 0.000 0.435 27 A N 0.303 123.153 122.820 0.050 0.000 1.902 27 A HA -0.012 4.308 4.320 0.000 0.000 0.217 27 A C 2.384 179.976 177.584 0.014 0.000 1.181 27 A CA 1.738 53.809 52.037 0.058 0.000 0.623 27 A CB -1.103 17.907 19.000 0.018 0.000 0.818 27 A HN 0.471 nan 8.150 nan 0.000 0.443 28 A N -0.257 122.558 122.820 -0.009 0.000 1.908 28 A HA -0.232 4.089 4.320 0.000 0.000 0.218 28 A C 2.247 179.824 177.584 -0.013 0.000 1.181 28 A CA 1.839 53.865 52.037 -0.019 0.000 0.627 28 A CB -0.586 18.403 19.000 -0.019 0.000 0.818 28 A HN 0.548 nan 8.150 nan 0.000 0.445 29 R N -0.404 120.088 120.500 -0.013 0.000 2.117 29 R HA -0.197 4.143 4.340 0.000 0.000 0.243 29 R C 0.751 177.045 176.300 -0.011 0.000 1.143 29 R CA 1.891 57.980 56.100 -0.019 0.000 0.968 29 R CB -0.351 29.927 30.300 -0.038 0.000 0.863 29 R HN 0.440 nan 8.270 nan 0.000 0.444 30 D N -1.285 119.118 120.400 0.006 0.000 2.363 30 D HA 0.050 4.690 4.640 0.000 0.000 0.220 30 D C 0.948 177.252 176.300 0.007 0.000 0.994 30 D CA 1.186 55.200 54.000 0.024 0.000 0.890 30 D CB 0.338 41.183 40.800 0.075 0.000 0.906 30 D HN 0.541 nan 8.370 nan 0.000 0.530 31 G N -0.107 108.688 108.800 -0.007 0.000 2.131 31 G HA2 -0.158 3.803 3.960 0.000 0.000 0.223 31 G HA3 -0.158 3.803 3.960 0.000 0.000 0.223 31 G C 0.480 175.353 174.900 -0.045 0.000 0.990 31 G CA 0.083 45.172 45.100 -0.019 0.000 0.671 31 G HN 0.584 nan 8.290 nan 0.000 0.521 32 A N -0.075 122.712 122.820 -0.054 0.000 2.386 32 A HA 0.579 4.899 4.320 0.000 0.000 0.248 32 A C 0.568 178.043 177.584 -0.182 0.000 1.082 32 A CA -0.135 51.840 52.037 -0.104 0.000 0.789 32 A CB 0.277 19.229 19.000 -0.080 0.000 1.025 32 A HN 0.401 nan 8.150 nan 0.000 0.490 33 N N 0.404 118.902 118.700 -0.337 0.000 2.488 33 N HA 0.402 5.142 4.740 0.000 0.000 0.274 33 N C -1.056 174.168 175.510 -0.476 0.000 1.111 33 N CA -0.016 52.628 53.050 -0.676 0.000 0.974 33 N CB 1.458 39.038 38.487 -1.511 0.000 1.089 33 N HN 0.289 nan 8.380 nan 0.000 0.465 34 V N 0.955 120.686 119.914 -0.305 0.000 2.482 34 V HA 0.503 4.623 4.120 0.000 0.000 0.295 34 V C -0.123 175.961 176.094 -0.017 0.000 1.026 34 V CA -1.149 61.072 62.300 -0.132 0.000 0.856 34 V CB 1.463 33.236 31.823 -0.084 0.000 1.001 34 V HN 0.727 nan 8.190 nan 0.000 0.424 35 A N 6.535 129.356 122.820 0.001 0.000 2.279 35 A HA 0.702 5.022 4.320 0.000 0.000 0.306 35 A C -0.207 177.236 177.584 -0.236 0.000 1.300 35 A CA -0.377 51.651 52.037 -0.015 0.000 0.925 35 A CB -0.028 19.015 19.000 0.071 0.000 1.152 35 A HN 0.650 nan 8.150 nan 0.000 0.544 36 I N 2.981 123.437 120.570 -0.189 0.000 2.294 36 I HA 0.280 4.450 4.170 0.000 0.000 0.295 36 I C 0.700 176.644 176.117 -0.287 0.000 1.098 36 I CA 0.142 61.308 61.300 -0.224 0.000 1.277 36 I CB 0.259 38.170 38.000 -0.148 0.000 1.434 36 I HN 0.639 nan 8.210 nan 0.000 0.498 37 A N 6.234 128.808 122.820 -0.410 0.000 2.322 37 A HA 0.833 5.153 4.320 0.000 0.000 0.327 37 A C 0.076 177.547 177.584 -0.189 0.000 1.394 37 A CA -0.299 51.516 52.037 -0.370 0.000 0.921 37 A CB 0.513 19.076 19.000 -0.728 0.000 1.153 37 A HN 0.815 nan 8.150 nan 0.000 0.523 38 A N 2.036 124.782 122.820 -0.123 0.000 2.609 38 A HA 0.653 4.974 4.320 0.000 0.000 0.291 38 A C 0.613 178.168 177.584 -0.049 0.000 1.096 38 A CA -0.339 51.654 52.037 -0.073 0.000 0.684 38 A CB 0.913 19.866 19.000 -0.079 0.000 1.282 38 A HN 0.641 nan 8.150 nan 0.000 0.412 39 K N 0.281 120.666 120.400 -0.024 0.000 2.155 39 K HA 0.042 4.363 4.320 0.000 0.000 0.203 39 K C 0.128 176.721 176.600 -0.011 0.000 1.052 39 K CA 1.226 57.508 56.287 -0.009 0.000 0.948 39 K CB -0.021 32.480 32.500 0.002 0.000 0.728 39 K HN 0.609 nan 8.250 nan 0.000 0.448 40 S N 0.811 116.500 115.700 -0.018 0.000 2.423 40 S HA 0.185 4.656 4.470 0.000 0.000 0.302 40 S C 0.281 174.875 174.600 -0.011 0.000 1.143 40 S CA -0.310 57.886 58.200 -0.008 0.000 1.080 40 S CB 1.371 64.566 63.200 -0.009 0.000 1.081 40 S HN 0.367 nan 8.310 nan 0.000 0.522 41 A N 3.752 126.586 122.820 0.023 0.000 2.013 41 A HA 0.345 4.665 4.320 0.000 0.000 0.204 41 A C 0.633 178.304 177.584 0.146 0.000 1.262 41 A CA 0.162 52.252 52.037 0.089 0.000 0.800 41 A CB 0.347 19.411 19.000 0.108 0.000 0.909 41 A HN 0.548 nan 8.150 nan 0.000 0.472 42 V N 1.573 121.533 119.914 0.076 0.000 2.383 42 V HA 0.551 4.672 4.120 0.000 0.000 0.275 42 V C 0.631 176.750 176.094 0.041 0.000 1.036 42 V CA -0.694 61.639 62.300 0.054 0.000 0.889 42 V CB 0.700 32.543 31.823 0.033 0.000 0.985 42 V HN 0.486 nan 8.190 nan 0.000 0.459 43 A N 4.603 127.446 122.820 0.038 0.000 2.548 43 A HA 0.299 4.619 4.320 0.000 0.000 0.247 43 A C 0.309 177.903 177.584 0.017 0.000 1.067 43 A CA 0.275 52.329 52.037 0.028 0.000 0.757 43 A CB -0.313 18.700 19.000 0.022 0.000 0.996 43 A HN 0.822 nan 8.150 nan 0.000 0.504 44 N N 3.237 121.945 118.700 0.014 0.000 2.448 44 N HA 0.421 5.161 4.740 0.000 0.000 0.279 44 N C -2.321 173.193 175.510 0.006 0.000 1.025 44 N CA -2.238 50.817 53.050 0.009 0.000 0.898 44 N CB 1.931 40.423 38.487 0.008 0.000 1.303 44 N HN 0.099 nan 8.380 nan 0.000 0.495 45 P HA -0.125 nan 4.420 nan 0.000 0.218 45 P C 1.096 178.397 177.300 0.002 0.000 1.146 45 P CA 1.749 64.851 63.100 0.003 0.000 0.813 45 P CB 0.258 31.959 31.700 0.002 0.000 0.778 46 K N -0.872 119.529 120.400 0.002 0.000 2.283 46 K HA -0.008 4.312 4.320 0.000 0.000 0.202 46 K C 1.089 177.690 176.600 0.002 0.000 1.048 46 K CA 1.188 57.477 56.287 0.002 0.000 0.948 46 K CB -0.781 31.721 32.500 0.002 0.000 0.742 46 K HN 0.126 nan 8.250 nan 0.000 0.458 47 L N 0.617 121.842 121.223 0.002 0.000 2.457 47 L HA 0.368 4.708 4.340 0.000 0.000 0.259 47 L C -3.141 173.729 176.870 0.001 0.000 1.377 47 L CA -2.541 52.299 54.840 0.001 0.000 0.887 47 L CB 1.665 43.725 42.059 0.001 0.000 1.085 47 L HN -0.114 nan 8.230 nan 0.000 0.509 48 P HA 0.531 nan 4.420 nan 0.000 0.267 48 P C -0.172 177.129 177.300 0.001 0.000 1.200 48 P CA 0.475 63.576 63.100 0.002 0.000 0.772 48 P CB 0.737 32.438 31.700 0.001 0.000 0.855 49 G N 0.239 109.041 108.800 0.004 0.000 3.069 49 G HA2 0.285 4.245 3.960 0.000 0.000 0.686 49 G HA3 0.285 4.245 3.960 0.000 0.000 0.686 49 G C -0.579 174.322 174.900 0.001 0.000 1.161 49 G CA -0.358 44.743 45.100 0.001 0.000 0.804 49 G HN 0.780 nan 8.290 nan 0.000 0.608 50 T N -0.310 114.246 114.554 0.003 0.000 2.865 50 T HA 0.725 5.075 4.350 0.000 0.000 0.294 50 T C 2.041 176.706 174.700 -0.059 0.000 1.119 50 T CA -0.207 61.889 62.100 -0.006 0.000 1.007 50 T CB 1.433 70.335 68.868 0.057 0.000 1.225 50 T HN 1.812 nan 8.240 nan 0.000 0.515 51 I N -1.170 119.312 120.570 -0.148 0.000 2.315 51 I HA -0.184 3.987 4.170 0.000 0.000 0.251 51 I C 2.039 177.983 176.117 -0.288 0.000 1.125 51 I CA 1.328 62.472 61.300 -0.259 0.000 1.392 51 I CB -0.780 36.999 38.000 -0.368 0.000 1.065 51 I HN 0.576 nan 8.210 nan 0.000 0.424 52 H N 1.598 120.661 119.070 -0.012 0.000 2.384 52 H HA -0.002 4.554 4.556 0.000 0.000 0.300 52 H C 2.797 178.121 175.328 -0.006 0.000 1.057 52 H CA 1.722 57.765 56.048 -0.008 0.000 1.370 52 H CB -0.219 29.539 29.762 -0.006 0.000 1.417 52 H HN 0.561 nan 8.280 nan 0.000 0.527 53 S N 1.087 116.841 115.700 0.090 0.000 2.382 53 S HA -0.079 4.391 4.470 0.000 0.000 0.228 53 S C 2.440 177.050 174.600 0.017 0.000 1.027 53 S CA 0.867 59.094 58.200 0.046 0.000 0.991 53 S CB -0.414 62.805 63.200 0.031 0.000 0.823 53 S HN 0.405 nan 8.310 nan 0.000 0.469 54 A N 2.390 125.206 122.820 -0.008 0.000 1.877 54 A HA 0.272 4.593 4.320 0.000 0.000 0.216 54 A C 2.586 180.161 177.584 -0.015 0.000 1.186 54 A CA 1.875 53.898 52.037 -0.023 0.000 0.620 54 A CB -1.569 17.402 19.000 -0.048 0.000 0.822 54 A HN 0.880 nan 8.150 nan 0.000 0.443 55 A N -0.147 122.664 122.820 -0.014 0.000 1.902 55 A HA 0.132 4.453 4.320 0.000 0.000 0.217 55 A C 2.506 180.106 177.584 0.027 0.000 1.181 55 A CA 2.191 54.234 52.037 0.009 0.000 0.623 55 A CB -1.041 17.971 19.000 0.020 0.000 0.818 55 A HN 1.105 nan 8.150 nan 0.000 0.443 56 A N -0.203 122.637 122.820 0.034 0.000 1.933 56 A HA 0.143 4.463 4.320 0.000 0.000 0.218 56 A C 2.482 180.077 177.584 0.017 0.000 1.175 56 A CA 2.109 54.164 52.037 0.030 0.000 0.628 56 A CB -0.939 18.081 19.000 0.034 0.000 0.814 56 A HN 1.058 nan 8.150 nan 0.000 0.444 57 A N -0.664 122.162 122.820 0.011 0.000 1.898 57 A HA 0.039 4.359 4.320 0.000 0.000 0.216 57 A C 2.219 179.803 177.584 0.001 0.000 1.181 57 A CA 1.630 53.669 52.037 0.003 0.000 0.620 57 A CB -0.880 18.119 19.000 -0.002 0.000 0.819 57 A HN 0.360 nan 8.150 nan 0.000 0.442 58 V N 1.068 120.982 119.914 0.000 0.000 2.287 58 V HA -0.284 3.836 4.120 0.000 0.000 0.248 58 V C 2.347 178.443 176.094 0.004 0.000 1.053 58 V CA 2.260 64.558 62.300 -0.003 0.000 1.027 58 V CB -0.952 30.868 31.823 -0.006 0.000 0.646 58 V HN 0.560 nan 8.190 nan 0.000 0.447 59 N N 0.568 119.277 118.700 0.015 0.000 2.084 59 N HA -0.110 4.631 4.740 0.000 0.000 0.190 59 N C 1.843 177.360 175.510 0.012 0.000 1.030 59 N CA 1.722 54.783 53.050 0.020 0.000 0.849 59 N CB -0.593 37.911 38.487 0.029 0.000 1.012 59 N HN 0.488 nan 8.380 nan 0.000 0.423 60 A N 0.535 123.360 122.820 0.009 0.000 2.015 60 A HA 0.119 4.439 4.320 0.000 0.000 0.219 60 A C 2.145 179.729 177.584 -0.000 0.000 1.163 60 A CA 1.603 53.643 52.037 0.004 0.000 0.646 60 A CB -0.521 18.481 19.000 0.004 0.000 0.806 60 A HN 0.307 nan 8.150 nan 0.000 0.448 61 A N -1.997 120.821 122.820 -0.002 0.000 2.167 61 A HA 0.408 4.729 4.320 0.000 0.000 0.214 61 A C 1.665 179.245 177.584 -0.008 0.000 1.151 61 A CA 1.342 53.374 52.037 -0.007 0.000 0.735 61 A CB -0.566 18.428 19.000 -0.010 0.000 0.802 61 A HN 1.770 nan 8.150 nan 0.000 0.467 62 G N -2.838 105.960 108.800 -0.004 0.000 2.164 62 G HA2 0.131 4.091 3.960 0.000 0.000 0.154 62 G HA3 0.131 4.091 3.960 0.000 0.000 0.154 62 G C 0.535 175.432 174.900 -0.005 0.000 1.014 62 G CA 0.054 45.152 45.100 -0.003 0.000 0.683 62 G HN 1.248 nan 8.290 nan 0.000 0.500 63 G N -0.934 107.862 108.800 -0.007 0.000 2.938 63 G HA2 0.630 4.590 3.960 0.000 0.000 0.258 63 G HA3 0.630 4.590 3.960 0.000 0.000 0.258 63 G C -0.756 174.144 174.900 -0.000 0.000 1.356 63 G CA -0.543 44.546 45.100 -0.018 0.000 1.052 63 G HN 0.279 nan 8.290 nan 0.000 0.550 64 Q N -0.429 119.363 119.800 -0.014 0.000 2.401 64 Q HA 0.533 4.873 4.340 0.000 0.000 0.260 64 Q C 0.156 176.220 176.000 0.107 0.000 1.034 64 Q CA -0.296 55.548 55.803 0.067 0.000 0.737 64 Q CB 1.632 30.442 28.738 0.120 0.000 1.227 64 Q HN 0.701 nan 8.270 nan 0.000 0.488 65 G N 1.416 110.287 108.800 0.118 0.000 2.395 65 G HA2 0.543 4.503 3.960 0.000 0.000 0.283 65 G HA3 0.543 4.503 3.960 0.000 0.000 0.283 65 G C -1.337 173.670 174.900 0.179 0.000 1.178 65 G CA -0.353 44.816 45.100 0.115 0.000 0.837 65 G HN 0.452 nan 8.290 nan 0.000 0.518 66 L N 2.420 123.748 121.223 0.176 0.000 2.372 66 L HA 0.738 5.078 4.340 0.000 0.000 0.274 66 L C 0.249 177.125 176.870 0.011 0.000 0.988 66 L CA -0.801 54.108 54.840 0.114 0.000 0.833 66 L CB 1.489 43.650 42.059 0.169 0.000 1.236 66 L HN 0.651 nan 8.230 nan 0.000 0.410 67 A N 6.605 129.407 122.820 -0.030 0.000 2.302 67 A HA 0.684 5.004 4.320 0.000 0.000 0.295 67 A C -0.890 176.617 177.584 -0.128 0.000 1.235 67 A CA -0.230 51.717 52.037 -0.149 0.000 0.876 67 A CB -0.129 18.698 19.000 -0.288 0.000 1.133 67 A HN 0.715 nan 8.150 nan 0.000 0.533 68 L N 2.734 123.870 121.223 -0.144 0.000 2.372 68 L HA 0.362 4.702 4.340 0.000 0.000 0.274 68 L C -0.023 176.794 176.870 -0.089 0.000 0.988 68 L CA -0.948 53.843 54.840 -0.083 0.000 0.833 68 L CB 1.864 43.890 42.059 -0.055 0.000 1.236 68 L HN 0.716 nan 8.230 nan 0.000 0.410 69 K N 2.803 123.175 120.400 -0.047 0.000 2.382 69 K HA 0.232 4.552 4.320 0.000 0.000 0.286 69 K C -0.868 175.731 176.600 -0.000 0.000 1.062 69 K CA 0.194 56.466 56.287 -0.025 0.000 1.000 69 K CB 0.436 32.944 32.500 0.013 0.000 0.954 69 K HN 0.592 nan 8.250 nan 0.000 0.470 70 C N 5.986 125.283 119.300 -0.005 0.000 3.027 70 C HA 0.288 4.748 4.460 0.000 0.000 0.350 70 C C -1.384 173.621 174.990 0.025 0.000 1.042 70 C CA -1.019 58.015 59.018 0.027 0.000 1.350 70 C CB -0.034 27.733 27.740 0.045 0.000 1.809 70 C HN 0.940 nan 8.230 nan 0.000 0.513 71 D N 4.192 124.611 120.400 0.031 0.000 2.359 71 D HA 0.138 4.778 4.640 0.000 0.000 0.250 71 D C 1.368 177.697 176.300 0.048 0.000 1.264 71 D CA -0.353 53.666 54.000 0.032 0.000 0.911 71 D CB 0.591 41.407 40.800 0.027 0.000 1.056 71 D HN 0.723 nan 8.370 nan 0.000 0.499 72 I N 1.108 121.712 120.570 0.056 0.000 3.334 72 I HA -0.031 4.139 4.170 0.000 0.000 0.282 72 I C 1.453 177.610 176.117 0.067 0.000 1.313 72 I CA 0.142 61.488 61.300 0.077 0.000 1.396 72 I CB 0.013 38.069 38.000 0.094 0.000 1.054 72 I HN 0.094 nan 8.210 nan 0.000 0.495 73 R N 1.292 121.823 120.500 0.052 0.000 2.237 73 R HA 0.085 4.425 4.340 0.000 0.000 0.219 73 R C 0.037 176.365 176.300 0.047 0.000 1.080 73 R CA 0.570 56.698 56.100 0.046 0.000 0.995 73 R CB -0.081 30.240 30.300 0.035 0.000 0.875 73 R HN 0.437 nan 8.270 nan 0.000 0.462 74 E N 0.916 121.145 120.200 0.049 0.000 2.073 74 E HA 0.006 4.356 4.350 0.000 0.000 0.269 74 E C -0.013 176.618 176.600 0.052 0.000 0.917 74 E CA -0.101 56.326 56.400 0.046 0.000 0.757 74 E CB 1.603 31.327 29.700 0.040 0.000 1.111 74 E HN 0.180 nan 8.360 nan 0.000 0.410 75 E N 2.982 123.213 120.200 0.052 0.000 2.114 75 E HA -0.272 4.078 4.350 0.000 0.000 0.199 75 E C 0.973 177.599 176.600 0.043 0.000 1.008 75 E CA 1.976 58.407 56.400 0.051 0.000 0.810 75 E CB 0.353 30.084 29.700 0.052 0.000 0.739 75 E HN 0.461 nan 8.360 nan 0.000 0.456 76 D N 0.030 120.453 120.400 0.039 0.000 2.144 76 D HA -0.226 4.414 4.640 0.000 0.000 0.200 76 D C 1.801 178.125 176.300 0.041 0.000 0.978 76 D CA 1.197 55.218 54.000 0.035 0.000 0.833 76 D CB -0.676 40.142 40.800 0.029 0.000 0.961 76 D HN 0.370 nan 8.370 nan 0.000 0.470 77 Q N 0.273 120.102 119.800 0.047 0.000 2.119 77 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 77 Q C 2.606 178.656 176.000 0.083 0.000 0.972 77 Q CA 1.034 56.872 55.803 0.057 0.000 0.847 77 Q CB 0.027 28.797 28.738 0.053 0.000 0.903 77 Q HN 0.217 nan 8.270 nan 0.000 0.433 78 V N 1.109 121.075 119.914 0.086 0.000 2.295 78 V HA -0.274 3.846 4.120 0.000 0.000 0.246 78 V C 2.236 178.366 176.094 0.060 0.000 1.049 78 V CA 1.846 64.210 62.300 0.107 0.000 1.024 78 V CB -0.507 31.362 31.823 0.076 0.000 0.648 78 V HN 0.303 nan 8.190 nan 0.000 0.447 79 R N -0.062 120.457 120.500 0.032 0.000 2.075 79 R HA -0.087 4.253 4.340 0.000 0.000 0.232 79 R C 2.447 178.762 176.300 0.026 0.000 1.126 79 R CA 1.400 57.507 56.100 0.012 0.000 0.963 79 R CB -0.587 29.721 30.300 0.013 0.000 0.858 79 R HN 0.538 nan 8.270 nan 0.000 0.435 80 A N 1.325 124.170 122.820 0.041 0.000 1.902 80 A HA -0.119 4.201 4.320 0.000 0.000 0.217 80 A C 2.373 179.996 177.584 0.064 0.000 1.181 80 A CA 1.716 53.778 52.037 0.043 0.000 0.623 80 A CB -0.605 18.419 19.000 0.040 0.000 0.818 80 A HN 0.394 nan 8.150 nan 0.000 0.443 81 A N -0.658 122.231 122.820 0.114 0.000 1.933 81 A HA 0.022 4.342 4.320 0.000 0.000 0.218 81 A C 2.225 179.965 177.584 0.261 0.000 1.175 81 A CA 1.735 53.898 52.037 0.209 0.000 0.628 81 A CB -0.853 18.333 19.000 0.309 0.000 0.814 81 A HN 0.373 nan 8.150 nan 0.000 0.444 82 V N -0.191 119.773 119.914 0.084 0.000 2.295 82 V HA -0.237 3.884 4.120 0.000 0.000 0.246 82 V C 3.061 179.096 176.094 -0.098 0.000 1.049 82 V CA 1.908 64.132 62.300 -0.127 0.000 1.024 82 V CB -1.185 30.476 31.823 -0.270 0.000 0.648 82 V HN 0.612 nan 8.190 nan 0.000 0.447 83 A N -0.006 122.788 122.820 -0.043 0.000 1.902 83 A HA -0.133 4.187 4.320 0.000 0.000 0.217 83 A C 2.436 179.995 177.584 -0.041 0.000 1.181 83 A CA 2.116 54.126 52.037 -0.045 0.000 0.623 83 A CB -0.807 18.192 19.000 -0.002 0.000 0.818 83 A HN 0.572 nan 8.150 nan 0.000 0.443 84 A N -0.870 121.947 122.820 -0.005 0.000 1.908 84 A HA -0.118 4.202 4.320 0.000 0.000 0.218 84 A C 2.319 179.880 177.584 -0.038 0.000 1.181 84 A CA 2.408 54.434 52.037 -0.018 0.000 0.627 84 A CB -1.358 17.648 19.000 0.009 0.000 0.818 84 A HN 0.445 nan 8.150 nan 0.000 0.445 85 T N -0.297 114.281 114.554 0.040 0.000 2.708 85 T HA -0.125 4.225 4.350 0.000 0.000 0.266 85 T C 1.883 176.603 174.700 0.034 0.000 1.037 85 T CA 1.658 63.824 62.100 0.110 0.000 1.146 85 T CB -0.490 68.555 68.868 0.295 0.000 0.865 85 T HN 0.167 nan 8.240 nan 0.000 0.435 86 V N 2.026 121.892 119.914 -0.079 0.000 2.343 86 V HA -0.163 3.957 4.120 0.000 0.000 0.247 86 V C 2.378 178.427 176.094 -0.074 0.000 1.051 86 V CA 1.691 63.913 62.300 -0.130 0.000 1.036 86 V CB -0.629 30.985 31.823 -0.347 0.000 0.654 86 V HN 0.390 nan 8.190 nan 0.000 0.451 87 D N 0.130 120.479 120.400 -0.084 0.000 2.104 87 D HA -0.145 4.495 4.640 0.000 0.000 0.194 87 D C 2.304 178.528 176.300 -0.128 0.000 0.994 87 D CA 2.030 55.982 54.000 -0.081 0.000 0.830 87 D CB -0.409 40.346 40.800 -0.074 0.000 0.959 87 D HN 0.412 nan 8.370 nan 0.000 0.452 88 T N -0.431 113.983 114.554 -0.234 0.000 2.812 88 T HA -0.052 4.298 4.350 0.000 0.000 0.264 88 T C 1.328 175.760 174.700 -0.447 0.000 1.042 88 T CA 0.781 62.604 62.100 -0.461 0.000 1.140 88 T CB -0.091 68.279 68.868 -0.829 0.000 0.870 88 T HN 0.072 nan 8.240 nan 0.000 0.445 89 F N -0.258 119.687 119.950 -0.008 0.000 2.724 89 F HA 0.468 4.995 4.527 0.000 0.000 0.306 89 F C 1.954 177.749 175.800 -0.008 0.000 1.100 89 F CA -0.158 57.839 58.000 -0.004 0.000 1.255 89 F CB 0.106 39.107 39.000 0.002 0.000 1.072 89 F HN 0.295 nan 8.300 nan 0.000 0.589 90 G N -0.102 108.771 108.800 0.122 0.000 2.213 90 G HA2 0.101 4.062 3.960 0.000 0.000 0.236 90 G HA3 0.101 4.062 3.960 0.000 0.000 0.236 90 G C 0.532 175.465 174.900 0.055 0.000 0.991 90 G CA -0.106 45.036 45.100 0.070 0.000 0.629 90 G HN 0.931 nan 8.290 nan 0.000 0.517 91 G N -1.152 107.685 108.800 0.062 0.000 2.342 91 G HA2 0.584 4.544 3.960 0.000 0.000 0.297 91 G HA3 0.584 4.544 3.960 0.000 0.000 0.297 91 G C -1.742 173.174 174.900 0.027 0.000 1.313 91 G CA -0.317 44.799 45.100 0.027 0.000 0.830 91 G HN 0.837 nan 8.290 nan 0.000 0.506 92 I N 0.928 121.511 120.570 0.021 0.000 2.478 92 I HA 0.315 4.485 4.170 0.000 0.000 0.287 92 I C -0.265 175.875 176.117 0.038 0.000 1.042 92 I CA -0.737 60.581 61.300 0.031 0.000 1.067 92 I CB 2.305 40.300 38.000 -0.008 0.000 1.233 92 I HN 0.514 nan 8.210 nan 0.000 0.431 93 D N 5.693 126.114 120.400 0.034 0.000 2.277 93 D HA 0.281 4.921 4.640 0.000 0.000 0.209 93 D C 0.322 176.654 176.300 0.054 0.000 0.970 93 D CA 1.265 55.287 54.000 0.038 0.000 0.874 93 D CB 1.332 42.146 40.800 0.024 0.000 0.982 93 D HN 0.309 nan 8.370 nan 0.000 0.504 94 I N 1.305 121.907 120.570 0.053 0.000 2.610 94 I HA 0.149 4.320 4.170 0.000 0.000 0.289 94 I C -1.426 174.741 176.117 0.084 0.000 1.163 94 I CA -0.871 60.469 61.300 0.067 0.000 1.044 94 I CB 3.012 41.029 38.000 0.028 0.000 1.251 94 I HN -0.216 nan 8.210 nan 0.000 0.424 95 L N 8.386 129.654 121.223 0.076 0.000 2.296 95 L HA 0.658 4.998 4.340 0.000 0.000 0.286 95 L C -1.076 175.851 176.870 0.096 0.000 1.023 95 L CA -0.307 54.599 54.840 0.110 0.000 0.812 95 L CB 1.613 43.697 42.059 0.041 0.000 1.223 95 L HN 0.327 nan 8.230 nan 0.000 0.421 96 V N 5.293 125.276 119.914 0.115 0.000 2.334 96 V HA 0.415 4.535 4.120 0.000 0.000 0.281 96 V C -0.139 176.013 176.094 0.097 0.000 1.016 96 V CA -0.678 61.670 62.300 0.081 0.000 0.832 96 V CB 1.079 32.933 31.823 0.051 0.000 0.999 96 V HN 0.717 nan 8.190 nan 0.000 0.439 97 N N 3.999 122.752 118.700 0.089 0.000 2.555 97 N HA 0.102 4.842 4.740 0.000 0.000 0.244 97 N C 0.792 176.359 175.510 0.094 0.000 1.114 97 N CA 0.132 53.239 53.050 0.095 0.000 0.963 97 N CB 0.738 39.276 38.487 0.085 0.000 1.276 97 N HN 0.795 nan 8.380 nan 0.000 0.510 98 N N 1.430 120.179 118.700 0.082 0.000 2.482 98 N HA 0.051 4.791 4.740 0.000 0.000 0.179 98 N C 0.212 175.772 175.510 0.082 0.000 1.039 98 N CA -0.143 52.954 53.050 0.079 0.000 0.884 98 N CB 0.221 38.736 38.487 0.047 0.000 1.113 98 N HN 0.350 nan 8.380 nan 0.000 0.440 99 A N 0.264 123.125 122.820 0.069 0.000 2.584 99 A HA 0.358 4.678 4.320 0.000 0.000 0.239 99 A C 0.065 177.703 177.584 0.090 0.000 1.043 99 A CA 0.488 52.564 52.037 0.066 0.000 0.756 99 A CB -0.237 18.797 19.000 0.056 0.000 0.963 99 A HN 0.307 nan 8.150 nan 0.000 0.511 100 S N 0.523 116.281 115.700 0.096 0.000 2.533 100 S HA 0.682 5.153 4.470 0.000 0.000 0.271 100 S C -0.675 173.999 174.600 0.123 0.000 1.143 100 S CA 0.151 58.432 58.200 0.135 0.000 0.891 100 S CB 1.388 64.704 63.200 0.193 0.000 1.105 100 S HN 1.978 nan 8.310 nan 0.000 0.468 101 A N 3.538 126.445 122.820 0.145 0.000 2.350 101 A HA 0.889 5.210 4.320 0.000 0.000 0.324 101 A C -0.927 176.765 177.584 0.179 0.000 1.118 101 A CA -0.673 51.436 52.037 0.120 0.000 0.783 101 A CB 0.921 19.971 19.000 0.083 0.000 1.236 101 A HN 0.938 nan 8.150 nan 0.000 0.457 102 I N 1.368 121.973 120.570 0.059 0.000 2.689 102 I HA 0.768 4.938 4.170 0.000 0.000 0.299 102 I C -1.786 174.320 176.117 -0.018 0.000 1.059 102 I CA -0.729 60.454 61.300 -0.196 0.000 1.055 102 I CB 1.659 39.402 38.000 -0.428 0.000 1.243 102 I HN 0.818 nan 8.210 nan 0.000 0.425 103 W N 8.544 129.616 121.300 -0.380 0.000 3.698 103 W HA 0.271 4.931 4.660 0.000 0.000 0.315 103 W C -1.677 174.729 176.519 -0.188 0.000 1.129 103 W CA -0.597 56.636 57.345 -0.188 0.000 1.299 103 W CB 1.289 30.728 29.460 -0.035 0.000 1.181 103 W HN 0.387 nan 8.180 nan 0.000 0.423 104 L N 5.285 126.142 121.223 -0.609 0.000 2.653 104 L HA 0.221 4.562 4.340 0.000 0.000 0.231 104 L C 1.252 177.931 176.870 -0.318 0.000 1.153 104 L CA -0.118 54.427 54.840 -0.492 0.000 0.933 104 L CB -0.453 41.301 42.059 -0.508 0.000 1.175 104 L HN 0.139 nan 8.230 nan 0.000 0.473 105 R N 0.422 120.549 120.500 -0.622 0.000 2.543 105 R HA 0.402 4.742 4.340 0.000 0.000 0.268 105 R C 0.500 176.817 176.300 0.028 0.000 1.067 105 R CA -0.199 55.711 56.100 -0.317 0.000 1.142 105 R CB 0.500 30.545 30.300 -0.425 0.000 1.110 105 R HN 0.027 nan 8.270 nan 0.000 0.549 106 G N -0.429 108.412 108.800 0.069 0.000 2.653 106 G HA2 0.030 3.990 3.960 0.000 0.000 0.265 106 G HA3 0.030 3.990 3.960 0.000 0.000 0.265 106 G C 0.681 175.687 174.900 0.176 0.000 1.237 106 G CA -0.305 44.870 45.100 0.125 0.000 0.946 106 G HN 0.436 nan 8.290 nan 0.000 0.522 107 T N 0.286 114.937 114.554 0.161 0.000 2.821 107 T HA -0.082 4.268 4.350 0.000 0.000 0.267 107 T C 2.409 177.191 174.700 0.137 0.000 1.046 107 T CA 0.874 63.073 62.100 0.165 0.000 1.139 107 T CB -0.231 68.715 68.868 0.129 0.000 0.871 107 T HN 0.243 nan 8.240 nan 0.000 0.454 108 L N 0.601 121.891 121.223 0.111 0.000 2.376 108 L HA 0.027 4.367 4.340 0.000 0.000 0.219 108 L C 1.247 178.190 176.870 0.122 0.000 1.133 108 L CA 0.819 55.714 54.840 0.092 0.000 0.816 108 L CB -0.148 41.952 42.059 0.068 0.000 0.933 108 L HN 0.127 nan 8.230 nan 0.000 0.449 109 D N -0.708 119.794 120.400 0.169 0.000 2.463 109 D HA 0.099 4.739 4.640 0.000 0.000 0.224 109 D C 0.031 176.585 176.300 0.423 0.000 1.174 109 D CA 0.305 54.447 54.000 0.236 0.000 0.829 109 D CB 0.784 41.696 40.800 0.187 0.000 0.993 109 D HN 0.026 nan 8.370 nan 0.000 0.497 110 T N 2.316 117.085 114.554 0.359 0.000 2.977 110 T HA 0.344 4.694 4.350 0.000 0.000 0.346 110 T C -2.170 172.635 174.700 0.175 0.000 1.140 110 T CA -1.240 61.098 62.100 0.397 0.000 1.040 110 T CB 2.118 71.271 68.868 0.475 0.000 1.046 110 T HN -0.103 nan 8.240 nan 0.000 0.494 114 R N 0.233 120.697 120.500 -0.061 0.000 2.073 114 R HA 0.278 4.619 4.340 0.000 0.000 0.229 114 R C 1.937 178.249 176.300 0.020 0.000 1.120 114 R CA 1.842 57.858 56.100 -0.139 0.000 0.967 114 R CB -0.879 29.160 30.300 -0.436 0.000 0.862 114 R HN 0.516 nan 8.270 nan 0.000 0.436 115 F N 1.231 121.173 119.950 -0.013 0.000 2.091 115 F HA -0.262 4.266 4.527 0.000 0.000 0.299 115 F C 1.504 177.335 175.800 0.051 0.000 1.103 115 F CA 2.225 60.262 58.000 0.062 0.000 1.228 115 F CB -0.251 38.792 39.000 0.071 0.000 0.984 115 F HN 0.095 nan 8.300 nan 0.000 0.477 116 D N 0.623 121.154 120.400 0.217 0.000 2.117 116 D HA -0.095 4.545 4.640 0.000 0.000 0.198 116 D C 1.215 177.517 176.300 0.003 0.000 0.982 116 D CA 0.759 54.828 54.000 0.114 0.000 0.828 116 D CB -0.680 40.204 40.800 0.141 0.000 0.967 116 D HN 0.211 nan 8.370 nan 0.000 0.464 120 Q N 0.660 120.438 119.800 -0.037 0.000 2.123 120 Q HA 0.049 4.389 4.340 0.000 0.000 0.199 120 Q C 2.002 178.016 176.000 0.023 0.000 0.966 120 Q CA 1.717 57.522 55.803 0.004 0.000 0.845 120 Q CB 0.385 29.132 28.738 0.015 0.000 0.907 120 Q HN 0.096 nan 8.270 nan 0.000 0.439 121 V N 1.178 121.105 119.914 0.022 0.000 2.535 121 V HA -0.155 3.966 4.120 0.000 0.000 0.246 121 V C 1.209 177.334 176.094 0.052 0.000 1.045 121 V CA 1.351 63.676 62.300 0.042 0.000 1.058 121 V CB -0.329 31.520 31.823 0.044 0.000 0.689 121 V HN 0.331 nan 8.190 nan 0.000 0.461 122 N N 1.004 119.727 118.700 0.039 0.000 2.284 122 N HA 0.110 4.851 4.740 0.000 0.000 0.210 122 N C 1.852 177.385 175.510 0.038 0.000 1.029 122 N CA 1.386 54.461 53.050 0.041 0.000 1.039 122 N CB -1.105 37.394 38.487 0.019 0.000 1.268 122 N HN 0.278 nan 8.380 nan 0.000 0.546 123 A N 1.055 123.881 122.820 0.009 0.000 1.858 123 A HA -0.147 4.173 4.320 0.000 0.000 0.216 123 A C 2.234 179.861 177.584 0.071 0.000 1.190 123 A CA 1.722 53.776 52.037 0.029 0.000 0.617 123 A CB -0.653 18.342 19.000 -0.007 0.000 0.827 123 A HN 0.333 nan 8.150 nan 0.000 0.443 124 R N -0.680 119.846 120.500 0.043 0.000 2.081 124 R HA -0.101 4.240 4.340 0.000 0.000 0.235 124 R C 2.285 178.666 176.300 0.135 0.000 1.131 124 R CA 1.548 57.692 56.100 0.074 0.000 0.960 124 R CB -0.724 29.595 30.300 0.032 0.000 0.856 124 R HN 0.469 nan 8.270 nan 0.000 0.436 125 G N -0.354 108.506 108.800 0.099 0.000 2.440 125 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 125 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 125 G C 1.445 176.415 174.900 0.118 0.000 1.154 125 G CA 0.997 46.160 45.100 0.104 0.000 0.767 125 G HN 0.351 nan 8.290 nan 0.000 0.552 126 S N 0.087 115.858 115.700 0.118 0.000 2.368 126 S HA -0.081 4.389 4.470 0.000 0.000 0.225 126 S C 1.895 176.564 174.600 0.116 0.000 1.030 126 S CA 1.105 59.370 58.200 0.108 0.000 0.999 126 S CB -0.364 62.898 63.200 0.103 0.000 0.844 126 S HN 0.406 nan 8.310 nan 0.000 0.459 127 F N 1.598 121.559 119.950 0.018 0.000 2.102 127 F HA -0.108 4.420 4.527 0.000 0.000 0.298 127 F C 2.367 178.166 175.800 -0.002 0.000 1.105 127 F CA 1.308 59.315 58.000 0.013 0.000 1.239 127 F CB -0.521 38.491 39.000 0.021 0.000 0.991 127 F HN 0.039 nan 8.300 nan 0.000 0.474 128 V N -0.541 119.505 119.914 0.220 0.000 2.427 128 V HA -0.274 3.847 4.120 0.000 0.000 0.248 128 V C 2.284 178.361 176.094 -0.028 0.000 1.051 128 V CA 2.219 64.581 62.300 0.102 0.000 1.048 128 V CB -0.637 31.270 31.823 0.141 0.000 0.666 128 V HN 0.644 nan 8.190 nan 0.000 0.456 129 C N 0.299 119.595 119.300 -0.007 0.000 2.446 129 C HA 0.016 4.476 4.460 0.000 0.000 0.277 129 C C 3.054 177.950 174.990 -0.157 0.000 1.275 129 C CA 0.851 59.835 59.018 -0.056 0.000 1.727 129 C CB -1.433 26.339 27.740 0.053 0.000 2.010 129 C HN 0.706 nan 8.230 nan 0.000 0.486 130 A N 0.009 122.727 122.820 -0.170 0.000 1.877 130 A HA -0.289 4.031 4.320 0.000 0.000 0.216 130 A C 2.177 179.548 177.584 -0.357 0.000 1.186 130 A CA 2.026 53.906 52.037 -0.262 0.000 0.620 130 A CB -0.857 17.980 19.000 -0.271 0.000 0.822 130 A HN 0.729 nan 8.150 nan 0.000 0.443 131 Q N -0.608 118.957 119.800 -0.392 0.000 2.096 131 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 131 Q C 2.158 178.006 176.000 -0.253 0.000 0.982 131 Q CA 1.776 57.355 55.803 -0.372 0.000 0.850 131 Q CB -0.327 28.195 28.738 -0.359 0.000 0.901 131 Q HN 0.605 nan 8.270 nan 0.000 0.422 132 A N -0.338 122.363 122.820 -0.199 0.000 1.929 132 A HA -0.132 4.189 4.320 0.000 0.000 0.216 132 A C 2.233 179.723 177.584 -0.156 0.000 1.176 132 A CA 1.206 53.150 52.037 -0.154 0.000 0.628 132 A CB -0.695 18.222 19.000 -0.138 0.000 0.816 132 A HN 0.611 nan 8.150 nan 0.000 0.444 133 C N -0.986 118.181 119.300 -0.220 0.000 2.464 133 C HA 0.141 4.601 4.460 0.000 0.000 0.278 133 C C 2.547 177.442 174.990 -0.159 0.000 1.375 133 C CA 0.439 59.349 59.018 -0.181 0.000 1.761 133 C CB -1.405 26.185 27.740 -0.250 0.000 1.944 133 C HN 0.624 nan 8.230 nan 0.000 0.509 134 L N 1.098 122.159 121.223 -0.270 0.000 2.042 134 L HA -0.127 4.213 4.340 0.000 0.000 0.210 134 L C -0.365 176.341 176.870 -0.273 0.000 1.076 134 L CA 1.898 56.533 54.840 -0.342 0.000 0.749 134 L CB -1.596 40.105 42.059 -0.597 0.000 0.893 134 L HN 0.192 nan 8.230 nan 0.000 0.432 135 P HA -0.183 nan 4.420 nan 0.000 0.216 135 P C 1.205 178.288 177.300 -0.362 0.000 1.150 135 P CA 1.470 64.368 63.100 -0.338 0.000 0.843 135 P CB -0.104 31.342 31.700 -0.423 0.000 0.787 136 H N -1.450 117.556 119.070 -0.107 0.000 2.384 136 H HA 0.113 4.669 4.556 0.000 0.000 0.300 136 H C 2.125 177.410 175.328 -0.072 0.000 1.057 136 H CA 0.820 56.821 56.048 -0.078 0.000 1.370 136 H CB -0.890 28.826 29.762 -0.078 0.000 1.417 136 H HN 0.114 nan 8.280 nan 0.000 0.527 137 L N 0.722 121.952 121.223 0.011 0.000 2.043 137 L HA -0.210 4.130 4.340 0.000 0.000 0.212 137 L C 2.538 179.383 176.870 -0.041 0.000 1.075 137 L CA 0.985 55.807 54.840 -0.029 0.000 0.752 137 L CB -0.534 41.473 42.059 -0.086 0.000 0.891 137 L HN 0.149 nan 8.230 nan 0.000 0.432 138 L N -0.822 120.358 121.223 -0.072 0.000 2.265 138 L HA -0.221 4.119 4.340 0.000 0.000 0.215 138 L C 2.296 179.150 176.870 -0.027 0.000 1.117 138 L CA 1.046 55.854 54.840 -0.053 0.000 0.782 138 L CB -0.307 41.714 42.059 -0.063 0.000 0.914 138 L HN 0.388 nan 8.230 nan 0.000 0.441 139 Q N -0.578 119.212 119.800 -0.017 0.000 2.392 139 Q HA 0.219 4.559 4.340 0.000 0.000 0.203 139 Q C 0.712 176.722 176.000 0.017 0.000 0.917 139 Q CA -0.063 55.742 55.803 0.003 0.000 0.939 139 Q CB 0.411 29.157 28.738 0.013 0.000 1.063 139 Q HN 0.444 nan 8.270 nan 0.000 0.516 140 A N 1.833 124.664 122.820 0.017 0.000 2.304 140 A HA 0.286 4.606 4.320 0.000 0.000 0.271 140 A C -1.599 175.997 177.584 0.021 0.000 1.091 140 A CA -1.243 50.808 52.037 0.024 0.000 0.812 140 A CB 0.094 19.111 19.000 0.030 0.000 1.056 140 A HN -0.025 nan 8.150 nan 0.000 0.489 141 P HA -0.010 nan 4.420 nan 0.000 0.222 141 P C 0.150 177.470 177.300 0.033 0.000 1.153 141 P CA 1.228 64.344 63.100 0.026 0.000 0.798 141 P CB 0.154 31.869 31.700 0.026 0.000 0.796 142 N N -0.534 118.194 118.700 0.048 0.000 2.687 142 N HA 0.211 4.951 4.740 0.000 0.000 0.275 142 N C -2.840 172.733 175.510 0.105 0.000 1.789 142 N CA -1.919 51.176 53.050 0.075 0.000 0.806 142 N CB 0.482 39.034 38.487 0.108 0.000 1.256 142 N HN -0.040 nan 8.380 nan 0.000 0.500 143 P HA 0.154 nan 4.420 nan 0.000 0.276 143 P C -0.846 176.427 177.300 -0.046 0.000 1.230 143 P CA 0.354 63.468 63.100 0.022 0.000 0.776 143 P CB 0.872 32.557 31.700 -0.025 0.000 0.888 144 H N 2.174 121.227 119.070 -0.028 0.000 2.637 144 H HA 0.483 5.039 4.556 0.000 0.000 0.363 144 H C -0.256 175.037 175.328 -0.059 0.000 1.131 144 H CA -0.714 55.306 56.048 -0.046 0.000 1.183 144 H CB 2.029 31.776 29.762 -0.026 0.000 1.637 144 H HN 0.306 nan 8.280 nan 0.000 0.531 145 I N 3.945 124.523 120.570 0.012 0.000 2.389 145 I HA 0.097 4.268 4.170 0.000 0.000 0.288 145 I C -0.861 175.256 176.117 0.001 0.000 0.999 145 I CA -0.700 60.597 61.300 -0.005 0.000 1.129 145 I CB 1.812 39.775 38.000 -0.063 0.000 1.288 145 I HN 0.111 nan 8.210 nan 0.000 0.444 146 L N 6.737 127.979 121.223 0.030 0.000 2.316 146 L HA 0.515 4.855 4.340 0.000 0.000 0.280 146 L C -0.348 176.545 176.870 0.038 0.000 1.006 146 L CA 0.190 55.045 54.840 0.024 0.000 0.836 146 L CB 1.562 43.645 42.059 0.040 0.000 1.221 146 L HN 0.470 nan 8.230 nan 0.000 0.418 147 T N 5.972 120.544 114.554 0.031 0.000 2.795 147 T HA 0.468 4.818 4.350 0.000 0.000 0.282 147 T C 0.123 174.895 174.700 0.121 0.000 0.980 147 T CA -0.353 61.789 62.100 0.070 0.000 1.012 147 T CB 0.893 69.798 68.868 0.061 0.000 0.936 147 T HN 0.390 nan 8.240 nan 0.000 0.457 148 L N 3.499 124.821 121.223 0.164 0.000 2.356 148 L HA 0.625 4.965 4.340 0.000 0.000 0.282 148 L C 0.371 177.472 176.870 0.384 0.000 1.132 148 L CA -0.414 54.592 54.840 0.276 0.000 0.923 148 L CB -0.584 41.612 42.059 0.227 0.000 1.278 148 L HN 0.721 nan 8.230 nan 0.000 0.436 149 A N 5.445 128.464 122.820 0.332 0.000 2.612 149 A HA 0.865 5.186 4.320 0.000 0.000 0.293 149 A C -2.847 174.558 177.584 -0.299 0.000 1.075 149 A CA -1.075 50.911 52.037 -0.084 0.000 0.680 149 A CB 2.127 21.098 19.000 -0.047 0.000 1.279 149 A HN 0.275 nan 8.150 nan 0.000 0.411 150 P HA 0.458 nan 4.420 nan 0.000 0.278 150 P C -2.814 174.301 177.300 -0.310 0.000 1.266 150 P CA -1.671 60.896 63.100 -0.888 0.000 0.807 150 P CB -0.318 30.626 31.700 -1.260 0.000 1.094 151 P HA 0.106 nan 4.420 nan 0.000 0.264 151 P C -2.146 174.890 177.300 -0.440 0.000 1.183 151 P CA -0.555 62.357 63.100 -0.314 0.000 0.763 151 P CB -1.383 30.290 31.700 -0.044 0.000 0.807 152 P HA 0.094 nan 4.420 nan 0.000 0.268 152 P C -0.448 176.764 177.300 -0.147 0.000 1.205 152 P CA 0.343 63.215 63.100 -0.380 0.000 0.771 152 P CB 0.566 32.021 31.700 -0.408 0.000 0.858 153 S N 1.650 117.352 115.700 0.002 0.000 2.536 153 S HA 0.421 4.891 4.470 0.000 0.000 0.271 153 S C 0.006 174.757 174.600 0.251 0.000 1.134 153 S CA -0.708 57.551 58.200 0.099 0.000 0.897 153 S CB 0.615 63.947 63.200 0.220 0.000 1.094 153 S HN 0.264 nan 8.310 nan 0.000 0.473 154 L N 3.009 124.301 121.223 0.114 0.000 2.791 154 L HA 0.352 4.692 4.340 0.000 0.000 0.239 154 L C 0.817 177.732 176.870 0.075 0.000 1.203 154 L CA -0.322 54.572 54.840 0.090 0.000 1.002 154 L CB -0.302 41.718 42.059 -0.065 0.000 1.295 154 L HN 0.571 nan 8.230 nan 0.000 0.504 155 N N 2.394 121.104 118.700 0.017 0.000 2.418 155 N HA -0.013 4.728 4.740 0.000 0.000 0.277 155 N C -1.631 173.923 175.510 0.072 0.000 1.317 155 N CA -1.063 51.853 53.050 -0.224 0.000 0.922 155 N CB 1.310 39.193 38.487 -1.008 0.000 1.194 155 N HN -0.023 nan 8.380 nan 0.000 0.485 156 P HA -0.091 nan 4.420 nan 0.000 0.216 156 P C 0.893 178.286 177.300 0.156 0.000 1.150 156 P CA 1.229 64.400 63.100 0.118 0.000 0.837 156 P CB 0.111 31.824 31.700 0.022 0.000 0.786 157 A N -0.869 121.989 122.820 0.063 0.000 1.908 157 A HA -0.195 4.126 4.320 0.000 0.000 0.218 157 A C 2.012 179.751 177.584 0.260 0.000 1.181 157 A CA 1.509 53.614 52.037 0.114 0.000 0.627 157 A CB -1.851 17.193 19.000 0.074 0.000 0.818 157 A HN 0.167 nan 8.150 nan 0.000 0.445 158 W N -1.422 119.929 121.300 0.085 0.000 2.381 158 W HA -0.080 4.580 4.660 0.000 0.000 0.301 158 W C 2.158 178.649 176.519 -0.046 0.000 1.205 158 W CA 0.053 57.430 57.345 0.053 0.000 1.285 158 W CB -1.583 27.948 29.460 0.118 0.000 1.133 158 W HN 0.533 nan 8.180 nan 0.000 0.521 159 W N 0.098 121.554 121.300 0.261 0.000 2.358 159 W HA -0.037 4.623 4.660 0.000 0.000 0.303 159 W C 2.685 179.256 176.519 0.087 0.000 1.208 159 W CA 1.984 59.415 57.345 0.143 0.000 1.274 159 W CB -1.191 28.315 29.460 0.077 0.000 1.138 159 W HN -0.112 nan 8.180 nan 0.000 0.515 160 G N -0.343 108.611 108.800 0.256 0.000 2.484 160 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 160 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 160 G C 1.600 176.520 174.900 0.034 0.000 1.130 160 G CA 0.860 46.045 45.100 0.142 0.000 0.784 160 G HN 0.286 nan 8.290 nan 0.000 0.543 161 A N 0.553 123.309 122.820 -0.107 0.000 1.969 161 A HA 0.066 4.386 4.320 0.000 0.000 0.218 161 A C 1.075 178.395 177.584 -0.439 0.000 1.169 161 A CA 1.243 53.055 52.037 -0.375 0.000 0.635 161 A CB -0.301 18.281 19.000 -0.697 0.000 0.810 161 A HN 0.647 nan 8.150 nan 0.000 0.445 162 H N -3.163 116.004 119.070 0.162 0.000 3.233 162 H HA 0.134 4.690 4.556 0.000 0.000 0.351 162 H C -0.064 175.402 175.328 0.229 0.000 1.551 162 H CA 0.107 56.259 56.048 0.172 0.000 1.545 162 H CB -1.078 28.776 29.762 0.154 0.000 2.269 162 H HN 0.067 nan 8.280 nan 0.000 0.701 163 T N 1.139 115.881 114.554 0.314 0.000 2.759 163 T HA -0.144 4.206 4.350 0.000 0.000 0.269 163 T C 2.315 177.242 174.700 0.379 0.000 1.042 163 T CA 1.895 64.210 62.100 0.359 0.000 1.140 163 T CB -0.198 68.878 68.868 0.347 0.000 0.864 163 T HN 0.743 nan 8.240 nan 0.000 0.455 164 G N -0.027 109.027 108.800 0.423 0.000 2.421 164 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 164 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 164 G C 1.399 176.447 174.900 0.247 0.000 1.171 164 G CA 0.788 46.140 45.100 0.420 0.000 0.775 164 G HN 0.538 nan 8.290 nan 0.000 0.543 165 Y N 1.877 122.291 120.300 0.190 0.000 2.263 165 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 165 Y C 3.018 178.948 175.900 0.050 0.000 1.130 165 Y CA 1.889 60.060 58.100 0.118 0.000 1.179 165 Y CB -0.432 38.093 38.460 0.107 0.000 0.998 165 Y HN 0.181 nan 8.280 nan 0.000 0.532 166 T N 1.227 115.737 114.554 -0.074 0.000 2.746 166 T HA -0.186 4.164 4.350 0.000 0.000 0.267 166 T C 1.845 176.112 174.700 -0.721 0.000 1.039 166 T CA 1.459 63.191 62.100 -0.613 0.000 1.142 166 T CB -0.686 67.718 68.868 -0.773 0.000 0.866 166 T HN 0.291 nan 8.240 nan 0.000 0.444 167 L N 1.432 122.533 121.223 -0.205 0.000 2.012 167 L HA -0.058 4.282 4.340 0.000 0.000 0.210 167 L C 2.604 179.423 176.870 -0.085 0.000 1.073 167 L CA 2.075 56.987 54.840 0.119 0.000 0.748 167 L CB -0.944 41.279 42.059 0.274 0.000 0.891 167 L HN 0.242 nan 8.230 nan 0.000 0.431 168 A N -1.320 121.395 122.820 -0.176 0.000 1.897 168 A HA -0.094 4.226 4.320 0.000 0.000 0.215 168 A C 1.659 179.106 177.584 -0.228 0.000 1.181 168 A CA 0.992 52.922 52.037 -0.177 0.000 0.620 168 A CB -0.363 18.556 19.000 -0.134 0.000 0.821 168 A HN 0.369 nan 8.150 nan 0.000 0.443 174 L N 2.007 123.263 121.223 0.054 0.000 2.179 174 L HA 0.108 4.448 4.340 0.000 0.000 0.208 174 L C 2.154 179.097 176.870 0.123 0.000 1.096 174 L CA 0.799 55.683 54.840 0.074 0.000 0.779 174 L CB -0.431 41.651 42.059 0.039 0.000 0.922 174 L HN 0.177 nan 8.230 nan 0.000 0.443 175 V N -0.286 119.706 119.914 0.129 0.000 2.343 175 V HA -0.304 3.817 4.120 0.000 0.000 0.247 175 V C 2.578 178.773 176.094 0.168 0.000 1.051 175 V CA 2.423 64.831 62.300 0.180 0.000 1.036 175 V CB -0.736 31.211 31.823 0.207 0.000 0.654 175 V HN 0.479 nan 8.190 nan 0.000 0.451 176 T N 0.329 114.979 114.554 0.161 0.000 2.684 176 T HA -0.228 4.122 4.350 0.000 0.000 0.267 176 T C 1.889 176.686 174.700 0.162 0.000 1.036 176 T CA 1.929 64.106 62.100 0.128 0.000 1.148 176 T CB -0.391 68.547 68.868 0.117 0.000 0.863 176 T HN 0.292 nan 8.240 nan 0.000 0.436 177 L N 1.167 122.567 121.223 0.295 0.000 2.013 177 L HA -0.011 4.329 4.340 0.000 0.000 0.212 177 L C 2.577 179.544 176.870 0.162 0.000 1.073 177 L CA 2.184 57.194 54.840 0.285 0.000 0.753 177 L CB -1.105 41.105 42.059 0.251 0.000 0.890 177 L HN 0.317 nan 8.230 nan 0.000 0.432 178 G N -0.993 107.892 108.800 0.142 0.000 2.394 178 G HA2 -0.190 3.771 3.960 0.000 0.000 0.214 178 G HA3 -0.190 3.771 3.960 0.000 0.000 0.214 178 G C 1.603 176.570 174.900 0.113 0.000 1.176 178 G CA 0.862 46.030 45.100 0.114 0.000 0.786 178 G HN 0.407 nan 8.290 nan 0.000 0.533 179 L N 0.816 122.131 121.223 0.153 0.000 2.042 179 L HA -0.121 4.219 4.340 0.000 0.000 0.210 179 L C 3.423 180.390 176.870 0.161 0.000 1.076 179 L CA 1.171 56.140 54.840 0.215 0.000 0.749 179 L CB -0.410 41.729 42.059 0.132 0.000 0.893 179 L HN 0.308 nan 8.230 nan 0.000 0.432 180 A N -0.112 122.754 122.820 0.075 0.000 1.902 180 A HA -0.181 4.140 4.320 0.000 0.000 0.217 180 A C 2.523 180.093 177.584 -0.023 0.000 1.181 180 A CA 1.778 53.829 52.037 0.023 0.000 0.623 180 A CB -0.724 18.317 19.000 0.067 0.000 0.818 180 A HN 0.417 nan 8.150 nan 0.000 0.443 181 A N -0.477 122.358 122.820 0.024 0.000 1.933 181 A HA -0.164 4.156 4.320 0.000 0.000 0.218 181 A C 2.045 179.556 177.584 -0.122 0.000 1.175 181 A CA 1.859 53.892 52.037 -0.008 0.000 0.628 181 A CB -0.449 18.564 19.000 0.020 0.000 0.814 181 A HN 0.695 nan 8.150 nan 0.000 0.444 182 E N -1.669 118.418 120.200 -0.188 0.000 2.051 182 E HA -0.075 4.276 4.350 0.000 0.000 0.189 182 E C 1.257 177.494 176.600 -0.603 0.000 0.979 182 E CA 1.151 57.275 56.400 -0.460 0.000 0.803 182 E CB -0.102 29.185 29.700 -0.689 0.000 0.761 182 E HN 0.588 nan 8.360 nan 0.000 0.451 183 F N -0.704 119.152 119.950 -0.156 0.000 2.717 183 F HA 0.346 4.873 4.527 0.000 0.000 0.297 183 F C 1.992 177.629 175.800 -0.272 0.000 1.113 183 F CA 0.309 58.202 58.000 -0.178 0.000 1.319 183 F CB -0.059 38.849 39.000 -0.153 0.000 1.097 183 F HN 0.111 nan 8.300 nan 0.000 0.595 184 G N 2.004 110.623 108.800 -0.302 0.000 2.476 184 G HA2 -0.233 3.728 3.960 0.000 0.000 0.218 184 G HA3 -0.233 3.728 3.960 0.000 0.000 0.218 184 G C -0.758 173.754 174.900 -0.648 0.000 1.164 184 G CA 0.904 45.513 45.100 -0.819 0.000 0.768 184 G HN 0.208 nan 8.290 nan 0.000 0.560 185 P HA 0.001 nan 4.420 nan 0.000 0.228 185 P C 1.315 178.566 177.300 -0.082 0.000 1.151 185 P CA 0.825 63.836 63.100 -0.149 0.000 0.770 185 P CB 0.094 31.733 31.700 -0.101 0.000 0.786 186 Q N -1.460 118.291 119.800 -0.082 0.000 2.280 186 Q HA 0.294 4.634 4.340 0.000 0.000 0.202 186 Q C 1.091 177.081 176.000 -0.017 0.000 0.903 186 Q CA 0.458 56.248 55.803 -0.023 0.000 0.948 186 Q CB -0.081 28.674 28.738 0.029 0.000 1.058 186 Q HN 0.192 nan 8.270 nan 0.000 0.493 187 G N 0.153 108.932 108.800 -0.034 0.000 2.176 187 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 187 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 187 G C 0.073 174.944 174.900 -0.048 0.000 0.986 187 G CA -0.201 44.887 45.100 -0.019 0.000 0.643 187 G HN 0.208 nan 8.290 nan 0.000 0.522 188 V N 1.439 121.306 119.914 -0.077 0.000 2.406 188 V HA 0.677 4.798 4.120 0.000 0.000 0.272 188 V C 0.956 176.950 176.094 -0.167 0.000 1.043 188 V CA -0.092 62.138 62.300 -0.116 0.000 0.915 188 V CB 1.406 33.169 31.823 -0.099 0.000 0.988 188 V HN 1.105 nan 8.190 nan 0.000 0.466 189 A N 7.310 129.954 122.820 -0.294 0.000 2.544 189 A HA 0.546 4.866 4.320 0.000 0.000 0.301 189 A C -0.073 177.296 177.584 -0.359 0.000 1.368 189 A CA -0.066 51.712 52.037 -0.433 0.000 1.045 189 A CB -0.636 17.858 19.000 -0.844 0.000 1.129 189 A HN 0.785 nan 8.150 nan 0.000 0.540 190 I N 4.061 124.482 120.570 -0.250 0.000 2.330 190 I HA 0.278 4.449 4.170 0.000 0.000 0.286 190 I C -0.458 175.495 176.117 -0.273 0.000 1.025 190 I CA -0.333 60.853 61.300 -0.190 0.000 1.197 190 I CB 0.659 38.596 38.000 -0.104 0.000 1.358 190 I HN 0.612 nan 8.210 nan 0.000 0.467 191 N N 4.248 122.764 118.700 -0.307 0.000 2.774 191 N HA 0.770 5.510 4.740 0.000 0.000 0.264 191 N C -1.114 174.215 175.510 -0.303 0.000 1.415 191 N CA -0.651 52.149 53.050 -0.416 0.000 0.815 191 N CB 2.361 40.562 38.487 -0.476 0.000 1.514 191 N HN 0.494 nan 8.380 nan 0.000 0.523 192 A N 0.244 122.852 122.820 -0.353 0.000 2.384 192 A HA 0.797 5.117 4.320 0.000 0.000 0.312 192 A C -1.459 176.158 177.584 0.055 0.000 1.113 192 A CA -0.439 51.547 52.037 -0.086 0.000 0.779 192 A CB 1.292 20.325 19.000 0.054 0.000 1.307 192 A HN 0.494 nan 8.150 nan 0.000 0.436 193 L N 1.025 122.347 121.223 0.165 0.000 2.436 193 L HA 0.755 5.095 4.340 0.000 0.000 0.268 193 L C -1.484 175.605 176.870 0.365 0.000 0.974 193 L CA -0.257 54.710 54.840 0.212 0.000 0.826 193 L CB 1.574 43.715 42.059 0.136 0.000 1.291 193 L HN 0.811 nan 8.230 nan 0.000 0.406 194 W N 7.127 128.470 121.300 0.072 0.000 3.022 194 W HA 0.513 5.173 4.660 0.000 0.000 0.335 194 W C -2.671 173.868 176.519 0.034 0.000 1.133 194 W CA -1.890 55.493 57.345 0.064 0.000 1.219 194 W CB 2.702 32.219 29.460 0.095 0.000 1.409 194 W HN 0.353 nan 8.180 nan 0.000 0.507 195 P HA 0.144 nan 4.420 nan 0.000 0.279 195 P C 0.308 177.442 177.300 -0.277 0.000 1.239 195 P CA -0.005 62.885 63.100 -0.350 0.000 0.789 195 P CB 1.515 32.958 31.700 -0.429 0.000 0.933 196 R N 2.482 122.912 120.500 -0.117 0.000 2.091 196 R HA -0.076 4.264 4.340 0.000 0.000 0.238 196 R C 0.921 177.168 176.300 -0.089 0.000 1.136 196 R CA 2.040 58.111 56.100 -0.049 0.000 0.959 196 R CB -1.063 29.225 30.300 -0.019 0.000 0.856 196 R HN 0.665 nan 8.270 nan 0.000 0.437 197 T N -3.354 111.120 114.554 -0.134 0.000 2.949 197 T HA 0.524 4.874 4.350 0.000 0.000 0.287 197 T C -0.096 174.487 174.700 -0.195 0.000 1.034 197 T CA -0.905 61.118 62.100 -0.130 0.000 1.018 197 T CB 1.415 70.228 68.868 -0.093 0.000 1.135 197 T HN -0.134 nan 8.240 nan 0.000 0.532 198 V N 1.973 121.788 119.914 -0.164 0.000 2.763 198 V HA 0.186 4.306 4.120 0.000 0.000 0.306 198 V C 0.253 176.253 176.094 -0.158 0.000 1.059 198 V CA -0.382 61.811 62.300 -0.178 0.000 1.138 198 V CB -0.030 31.709 31.823 -0.139 0.000 0.940 198 V HN 0.660 nan 8.190 nan 0.000 0.489 199 I N 3.480 123.945 120.570 -0.174 0.000 2.377 199 I HA 0.434 4.605 4.170 0.000 0.000 0.293 199 I C 0.568 176.624 176.117 -0.101 0.000 0.987 199 I CA -0.576 60.642 61.300 -0.136 0.000 1.185 199 I CB 1.334 39.237 38.000 -0.160 0.000 1.341 199 I HN 0.707 nan 8.210 nan 0.000 0.455 200 A N 5.796 128.573 122.820 -0.072 0.000 2.438 200 A HA 0.545 4.865 4.320 0.000 0.000 0.280 200 A C 0.536 178.091 177.584 -0.048 0.000 1.160 200 A CA 0.056 52.060 52.037 -0.055 0.000 0.821 200 A CB -0.358 18.619 19.000 -0.039 0.000 1.101 200 A HN 0.871 nan 8.150 nan 0.000 0.515 210 V N 1.920 121.798 119.914 -0.061 0.000 2.406 210 V HA 0.437 4.557 4.120 0.000 0.000 0.272 210 V C -0.635 175.427 176.094 -0.052 0.000 1.043 210 V CA -0.640 61.621 62.300 -0.065 0.000 0.915 210 V CB 1.701 33.474 31.823 -0.083 0.000 0.988 210 V HN 0.259 nan 8.190 nan 0.000 0.466 211 D N 3.954 124.326 120.400 -0.047 0.000 2.329 211 D HA 0.436 5.076 4.640 0.000 0.000 0.232 211 D C 0.861 177.138 176.300 -0.039 0.000 1.088 211 D CA -0.124 53.853 54.000 -0.037 0.000 0.835 211 D CB 2.155 42.936 40.800 -0.032 0.000 1.078 211 D HN 0.535 nan 8.370 nan 0.000 0.495 212 A N 3.801 126.600 122.820 -0.035 0.000 2.024 212 A HA -0.088 4.232 4.320 0.000 0.000 0.220 212 A C 2.008 179.575 177.584 -0.028 0.000 1.164 212 A CA 1.772 53.789 52.037 -0.034 0.000 0.643 212 A CB -0.364 18.618 19.000 -0.029 0.000 0.806 212 A HN 0.642 nan 8.150 nan 0.000 0.451 213 A N -0.598 122.208 122.820 -0.024 0.000 2.070 213 A HA 0.268 4.588 4.320 0.000 0.000 0.220 213 A C 2.027 179.599 177.584 -0.020 0.000 1.159 213 A CA 1.539 53.564 52.037 -0.020 0.000 0.656 213 A CB -0.533 18.457 19.000 -0.017 0.000 0.800 213 A HN 1.086 nan 8.150 nan 0.000 0.453 214 A N -1.902 120.902 122.820 -0.026 0.000 2.379 214 A HA 0.440 4.760 4.320 0.000 0.000 0.236 214 A C 0.582 178.146 177.584 -0.035 0.000 1.272 214 A CA 0.066 52.087 52.037 -0.028 0.000 0.886 214 A CB -0.661 18.321 19.000 -0.031 0.000 0.962 214 A HN 0.455 nan 8.150 nan 0.000 0.504 215 C N -1.282 117.997 119.300 -0.035 0.000 2.668 215 C HA 0.698 5.158 4.460 0.000 0.000 0.355 215 C C 0.626 175.599 174.990 -0.029 0.000 1.277 215 C CA -0.927 58.064 59.018 -0.046 0.000 1.787 215 C CB 1.234 28.941 27.740 -0.056 0.000 2.233 215 C HN 0.610 nan 8.230 nan 0.000 0.495 216 R N -0.001 120.476 120.500 -0.039 0.000 2.720 216 R HA 0.535 4.876 4.340 0.000 0.000 0.272 216 R C -0.343 175.949 176.300 -0.013 0.000 0.991 216 R CA -0.557 55.537 56.100 -0.010 0.000 1.010 216 R CB 0.990 31.274 30.300 -0.026 0.000 1.141 216 R HN 0.628 nan 8.270 nan 0.000 0.494 217 R N 1.649 122.169 120.500 0.033 0.000 2.582 217 R HA 0.103 4.443 4.340 0.000 0.000 0.271 217 R C -1.531 174.774 176.300 0.008 0.000 1.078 217 R CA -1.539 54.579 56.100 0.029 0.000 1.127 217 R CB 0.355 30.696 30.300 0.068 0.000 1.038 217 R HN 0.393 nan 8.270 nan 0.000 0.500 218 P HA -0.117 nan 4.420 nan 0.000 0.225 218 P C 0.153 177.441 177.300 -0.020 0.000 1.148 218 P CA 1.092 64.172 63.100 -0.034 0.000 0.779 218 P CB 0.295 31.979 31.700 -0.028 0.000 0.780 219 E N -0.238 119.987 120.200 0.042 0.000 2.204 219 E HA -0.080 4.270 4.350 0.000 0.000 0.195 219 E C 1.388 177.997 176.600 0.014 0.000 0.990 219 E CA 0.191 56.646 56.400 0.091 0.000 0.821 219 E CB -0.690 29.120 29.700 0.183 0.000 0.750 219 E HN 0.324 nan 8.360 nan 0.000 0.477 223 D N 1.342 121.750 120.400 0.013 0.000 2.117 223 D HA 0.072 4.713 4.640 0.000 0.000 0.198 223 D C 2.095 178.426 176.300 0.052 0.000 0.982 223 D CA 1.741 55.765 54.000 0.039 0.000 0.828 223 D CB -0.356 40.488 40.800 0.073 0.000 0.967 223 D HN 0.542 nan 8.370 nan 0.000 0.464 224 A N 1.091 123.906 122.820 -0.009 0.000 1.902 224 A HA -0.041 4.279 4.320 0.000 0.000 0.217 224 A C 2.318 179.929 177.584 0.045 0.000 1.181 224 A CA 2.185 54.227 52.037 0.008 0.000 0.623 224 A CB -0.766 18.215 19.000 -0.031 0.000 0.818 224 A HN 0.227 nan 8.150 nan 0.000 0.443 225 A N -1.133 121.711 122.820 0.041 0.000 1.908 225 A HA -0.256 4.064 4.320 0.000 0.000 0.218 225 A C 2.152 179.756 177.584 0.033 0.000 1.181 225 A CA 1.844 53.904 52.037 0.038 0.000 0.627 225 A CB -1.031 17.987 19.000 0.030 0.000 0.818 225 A HN 0.751 nan 8.150 nan 0.000 0.445 226 H N 0.121 119.177 119.070 -0.023 0.000 2.319 226 H HA -0.131 4.425 4.556 0.000 0.000 0.299 226 H C 2.297 177.608 175.328 -0.028 0.000 1.092 226 H CA 1.931 57.961 56.048 -0.030 0.000 1.302 226 H CB -0.259 29.492 29.762 -0.017 0.000 1.373 226 H HN 0.411 nan 8.280 nan 0.000 0.497 227 A N 0.393 123.273 122.820 0.099 0.000 1.978 227 A HA -0.103 4.217 4.320 0.000 0.000 0.220 227 A C 2.865 180.449 177.584 0.000 0.000 1.170 227 A CA 1.657 53.726 52.037 0.053 0.000 0.636 227 A CB -0.752 18.293 19.000 0.075 0.000 0.810 227 A HN 0.315 nan 8.150 nan 0.000 0.448 228 V N -0.286 119.641 119.914 0.023 0.000 2.346 228 V HA -0.157 3.963 4.120 0.000 0.000 0.244 228 V C 2.435 178.517 176.094 -0.019 0.000 1.037 228 V CA 1.677 64.041 62.300 0.108 0.000 1.029 228 V CB -0.642 31.276 31.823 0.160 0.000 0.663 228 V HN 0.555 nan 8.190 nan 0.000 0.454 229 L N 0.746 121.819 121.223 -0.249 0.000 2.291 229 L HA -0.090 4.250 4.340 0.000 0.000 0.214 229 L C 2.446 179.010 176.870 -0.510 0.000 1.120 229 L CA 1.675 56.146 54.840 -0.615 0.000 0.799 229 L CB -0.764 41.054 42.059 -0.401 0.000 0.925 229 L HN 0.561 nan 8.230 nan 0.000 0.446 230 T N -3.582 110.780 114.554 -0.321 0.000 3.100 230 T HA 0.059 4.410 4.350 0.000 0.000 0.253 230 T C 1.034 175.704 174.700 -0.051 0.000 1.118 230 T CA -0.231 61.745 62.100 -0.207 0.000 1.058 230 T CB -0.069 68.633 68.868 -0.278 0.000 0.953 230 T HN 0.150 nan 8.240 nan 0.000 0.515 231 R N 1.996 122.509 120.500 0.022 0.000 2.641 231 R HA 0.275 4.615 4.340 0.000 0.000 0.269 231 R C 0.378 176.807 176.300 0.215 0.000 1.074 231 R CA -0.414 55.734 56.100 0.080 0.000 1.133 231 R CB 0.525 30.827 30.300 0.003 0.000 1.029 231 R HN 0.491 nan 8.270 nan 0.000 0.488 232 E N 1.170 121.434 120.200 0.107 0.000 2.465 232 E HA -0.066 4.284 4.350 0.000 0.000 0.260 232 E C 0.194 176.907 176.600 0.189 0.000 0.980 232 E CA 0.083 56.555 56.400 0.121 0.000 0.927 232 E CB 0.944 30.675 29.700 0.052 0.000 0.934 232 E HN 0.693 nan 8.360 nan 0.000 0.459 233 A N 4.692 127.587 122.820 0.124 0.000 1.975 233 A HA 0.166 4.486 4.320 0.000 0.000 0.215 233 A C 1.143 178.768 177.584 0.068 0.000 1.170 233 A CA 0.714 52.744 52.037 -0.011 0.000 0.656 233 A CB -0.198 18.673 19.000 -0.215 0.000 0.821 233 A HN 0.738 nan 8.150 nan 0.000 0.449 234 A N -0.451 122.410 122.820 0.069 0.000 2.545 234 A HA 0.416 4.736 4.320 0.000 0.000 0.253 234 A C 1.613 179.269 177.584 0.121 0.000 1.074 234 A CA 0.677 52.762 52.037 0.079 0.000 0.760 234 A CB -1.010 18.022 19.000 0.054 0.000 1.005 234 A HN 2.074 nan 8.150 nan 0.000 0.506 235 G N 0.973 109.869 108.800 0.159 0.000 2.162 235 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 235 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 235 G C -0.044 174.941 174.900 0.141 0.000 0.976 235 G CA 0.625 45.809 45.100 0.140 0.000 0.655 235 G HN 1.751 nan 8.290 nan 0.000 0.533 236 F N 2.882 122.830 119.950 -0.003 0.000 2.451 236 F HA 0.664 5.191 4.527 0.000 0.000 0.367 236 F C -0.092 175.698 175.800 -0.016 0.000 1.100 236 F CA -1.681 56.284 58.000 -0.058 0.000 1.171 236 F CB -0.055 38.926 39.000 -0.031 0.000 1.405 236 F HN 0.509 nan 8.300 nan 0.000 0.482 237 H N 0.773 119.764 119.070 -0.131 0.000 3.037 237 H HA 0.618 5.174 4.556 0.000 0.000 0.355 237 H C 0.443 175.668 175.328 -0.172 0.000 1.263 237 H CA -1.119 54.768 56.048 -0.269 0.000 1.129 237 H CB 1.334 30.994 29.762 -0.170 0.000 1.861 237 H HN 0.535 nan 8.280 nan 0.000 0.546 238 G N 0.625 109.371 108.800 -0.090 0.000 2.143 238 G HA2 -0.254 3.707 3.960 0.000 0.000 0.248 238 G HA3 -0.254 3.707 3.960 0.000 0.000 0.248 238 G C -0.421 174.366 174.900 -0.189 0.000 0.991 238 G CA 0.179 45.230 45.100 -0.082 0.000 0.689 238 G HN 0.693 nan 8.290 nan 0.000 0.522 239 Q N -0.741 118.865 119.800 -0.323 0.000 2.230 239 Q HA 0.670 5.011 4.340 0.000 0.000 0.253 239 Q C -0.500 175.215 176.000 -0.475 0.000 0.919 239 Q CA -0.431 55.265 55.803 -0.178 0.000 0.908 239 Q CB 1.023 29.786 28.738 0.042 0.000 1.245 239 Q HN 0.274 nan 8.270 nan 0.000 0.437 240 F N 2.546 122.539 119.950 0.070 0.000 2.366 240 F HA 0.391 4.919 4.527 0.000 0.000 0.366 240 F C -0.108 175.759 175.800 0.111 0.000 1.096 240 F CA -0.445 57.599 58.000 0.073 0.000 1.060 240 F CB 0.739 39.765 39.000 0.044 0.000 1.282 240 F HN 0.187 nan 8.300 nan 0.000 0.450 241 L N 4.235 125.586 121.223 0.215 0.000 2.334 241 L HA 0.631 4.972 4.340 0.000 0.000 0.270 241 L C -0.493 176.506 176.870 0.215 0.000 1.018 241 L CA -1.095 53.862 54.840 0.195 0.000 0.811 241 L CB 1.608 43.770 42.059 0.171 0.000 1.271 241 L HN 0.291 nan 8.230 nan 0.000 0.443 242 I N 0.717 121.392 120.570 0.175 0.000 2.474 242 I HA 0.180 4.350 4.170 0.000 0.000 0.294 242 I C 0.530 176.699 176.117 0.087 0.000 1.005 242 I CA -0.703 60.692 61.300 0.158 0.000 1.113 242 I CB 1.455 39.546 38.000 0.152 0.000 1.289 242 I HN 0.668 nan 8.210 nan 0.000 0.436 243 D N 4.297 124.721 120.400 0.041 0.000 2.133 243 D HA -0.300 4.340 4.640 0.000 0.000 0.192 243 D C 1.051 177.333 176.300 -0.029 0.000 1.001 243 D CA 2.049 56.036 54.000 -0.021 0.000 0.844 243 D CB -0.368 40.372 40.800 -0.100 0.000 0.944 243 D HN 0.648 nan 8.370 nan 0.000 0.447 244 D N 0.634 121.021 120.400 -0.022 0.000 2.117 244 D HA -0.205 4.436 4.640 0.000 0.000 0.197 244 D C 1.726 178.036 176.300 0.018 0.000 0.987 244 D CA 1.161 55.155 54.000 -0.011 0.000 0.829 244 D CB -0.507 40.293 40.800 -0.000 0.000 0.961 244 D HN 0.228 nan 8.370 nan 0.000 0.460 245 E N 0.456 120.677 120.200 0.036 0.000 2.072 245 E HA -0.061 4.289 4.350 0.000 0.000 0.191 245 E C 2.549 179.174 176.600 0.042 0.000 0.985 245 E CA 0.461 56.889 56.400 0.046 0.000 0.801 245 E CB -0.346 29.392 29.700 0.064 0.000 0.750 245 E HN 0.243 nan 8.360 nan 0.000 0.452 246 V N 1.752 121.693 119.914 0.046 0.000 2.332 246 V HA -0.254 3.866 4.120 0.000 0.000 0.248 246 V C 2.544 178.657 176.094 0.031 0.000 1.055 246 V CA 1.480 63.806 62.300 0.043 0.000 1.038 246 V CB -0.514 31.342 31.823 0.056 0.000 0.651 246 V HN 0.195 nan 8.190 nan 0.000 0.450 247 L N -0.292 120.944 121.223 0.023 0.000 2.093 247 L HA -0.101 4.240 4.340 0.000 0.000 0.208 247 L C 2.712 179.605 176.870 0.038 0.000 1.085 247 L CA 1.321 56.179 54.840 0.030 0.000 0.755 247 L CB -0.744 41.325 42.059 0.017 0.000 0.904 247 L HN 0.354 nan 8.230 nan 0.000 0.435 248 A N -0.183 122.658 122.820 0.034 0.000 1.883 248 A HA -0.311 4.009 4.320 0.000 0.000 0.217 248 A C 2.206 179.806 177.584 0.025 0.000 1.186 248 A CA 2.051 54.108 52.037 0.032 0.000 0.624 248 A CB -0.583 18.436 19.000 0.031 0.000 0.822 248 A HN 0.422 nan 8.150 nan 0.000 0.444 249 Q N -0.323 119.490 119.800 0.021 0.000 2.170 249 Q HA 0.023 4.364 4.340 0.000 0.000 0.203 249 Q C 1.729 177.734 176.000 0.009 0.000 0.976 249 Q CA 1.787 57.596 55.803 0.010 0.000 0.858 249 Q CB -0.449 28.290 28.738 0.003 0.000 0.907 249 Q HN 0.567 nan 8.270 nan 0.000 0.433 250 A N -1.141 121.691 122.820 0.019 0.000 2.251 250 A HA 0.417 4.737 4.320 0.000 0.000 0.209 250 A C 1.454 179.056 177.584 0.029 0.000 1.187 250 A CA 0.673 52.725 52.037 0.026 0.000 0.823 250 A CB -0.432 18.593 19.000 0.043 0.000 0.846 250 A HN 0.665 nan 8.150 nan 0.000 0.486 251 G N -1.098 107.719 108.800 0.028 0.000 2.141 251 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 251 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 251 G C 0.015 174.936 174.900 0.034 0.000 0.984 251 G CA 0.129 45.245 45.100 0.026 0.000 0.660 251 G HN 0.451 nan 8.290 nan 0.000 0.525 252 I N 2.391 122.990 120.570 0.048 0.000 2.307 252 I HA 0.369 4.540 4.170 0.000 0.000 0.287 252 I C 1.500 177.659 176.117 0.071 0.000 1.054 252 I CA 0.279 61.620 61.300 0.068 0.000 1.218 252 I CB 1.367 39.429 38.000 0.104 0.000 1.398 252 I HN 0.228 nan 8.210 nan 0.000 0.475 253 T N -0.738 113.850 114.554 0.056 0.000 2.969 253 T HA 0.084 4.435 4.350 0.000 0.000 0.250 253 T C 0.519 175.251 174.700 0.053 0.000 1.021 253 T CA -0.141 61.989 62.100 0.049 0.000 1.003 253 T CB 0.111 68.998 68.868 0.033 0.000 1.040 253 T HN 0.346 nan 8.240 nan 0.000 0.492 254 D N 1.391 121.821 120.400 0.050 0.000 2.428 254 D HA 0.285 4.925 4.640 0.000 0.000 0.221 254 D C 0.675 177.016 176.300 0.069 0.000 1.123 254 D CA -0.661 53.362 54.000 0.039 0.000 0.869 254 D CB 0.486 41.289 40.800 0.005 0.000 1.032 254 D HN 0.278 nan 8.370 nan 0.000 0.506 255 L N 2.612 123.901 121.223 0.111 0.000 2.607 255 L HA 0.019 4.359 4.340 0.000 0.000 0.228 255 L C 2.246 179.208 176.870 0.154 0.000 1.123 255 L CA 0.025 55.008 54.840 0.239 0.000 0.890 255 L CB -0.171 42.018 42.059 0.217 0.000 1.103 255 L HN 0.331 nan 8.230 nan 0.000 0.468 256 S N 0.310 116.035 115.700 0.042 0.000 2.387 256 S HA -0.182 4.288 4.470 0.000 0.000 0.230 256 S C 2.045 176.623 174.600 -0.036 0.000 1.035 256 S CA 1.322 59.527 58.200 0.008 0.000 1.014 256 S CB -0.943 62.250 63.200 -0.011 0.000 0.836 256 S HN 0.456 nan 8.310 nan 0.000 0.466 257 G N -0.388 108.328 108.800 -0.139 0.000 2.509 257 G HA2 -0.066 3.894 3.960 0.000 0.000 0.218 257 G HA3 -0.066 3.894 3.960 0.000 0.000 0.218 257 G C 0.894 175.648 174.900 -0.243 0.000 1.124 257 G CA 0.480 45.441 45.100 -0.231 0.000 0.776 257 G HN 0.643 nan 8.290 nan 0.000 0.547 258 Y N 0.873 121.160 120.300 -0.022 0.000 2.546 258 Y HA 0.460 5.011 4.550 0.000 0.000 0.287 258 Y C 1.893 177.775 175.900 -0.030 0.000 1.158 258 Y CA -0.615 57.469 58.100 -0.027 0.000 1.307 258 Y CB -0.081 38.362 38.460 -0.028 0.000 1.036 258 Y HN 0.200 nan 8.280 nan 0.000 0.532 259 A N -0.077 122.800 122.820 0.095 0.000 2.409 259 A HA 0.319 4.639 4.320 0.000 0.000 0.262 259 A C 1.312 178.908 177.584 0.022 0.000 1.113 259 A CA -0.271 51.795 52.037 0.049 0.000 0.790 259 A CB 0.387 19.404 19.000 0.028 0.000 1.046 259 A HN 0.165 nan 8.150 nan 0.000 0.496 260 V N 1.654 121.575 119.914 0.012 0.000 2.255 260 V HA -0.104 4.016 4.120 0.000 0.000 0.247 260 V C 0.880 176.970 176.094 -0.006 0.000 1.051 260 V CA 2.422 64.722 62.300 -0.001 0.000 1.018 260 V CB -0.406 31.412 31.823 -0.009 0.000 0.641 260 V HN 0.915 nan 8.190 nan 0.000 0.445 261 D N -0.532 119.865 120.400 -0.006 0.000 2.421 261 D HA 0.235 4.875 4.640 0.000 0.000 0.254 261 D C -1.978 174.318 176.300 -0.006 0.000 1.238 261 D CA -2.119 51.877 54.000 -0.008 0.000 0.919 261 D CB 1.998 42.791 40.800 -0.010 0.000 1.152 261 D HN 0.117 nan 8.370 nan 0.000 0.552 262 P HA -0.065 nan 4.420 nan 0.000 0.234 262 P C 0.955 178.253 177.300 -0.003 0.000 1.167 262 P CA 0.750 63.848 63.100 -0.003 0.000 0.763 262 P CB 0.171 31.867 31.700 -0.007 0.000 0.835 263 Q N -0.321 119.476 119.800 -0.005 0.000 2.403 263 Q HA 0.044 4.385 4.340 0.000 0.000 0.203 263 Q C 1.274 177.272 176.000 -0.005 0.000 0.932 263 Q CA 0.445 56.245 55.803 -0.005 0.000 0.945 263 Q CB -0.397 28.338 28.738 -0.006 0.000 1.045 263 Q HN 0.192 nan 8.270 nan 0.000 0.511 264 R N -0.011 120.486 120.500 -0.005 0.000 2.486 264 R HA 0.703 5.043 4.340 0.000 0.000 0.286 264 R C -0.372 175.925 176.300 -0.005 0.000 0.999 264 R CA -0.171 55.925 56.100 -0.007 0.000 0.993 264 R CB 1.358 31.652 30.300 -0.010 0.000 1.084 264 R HN 0.429 nan 8.270 nan 0.000 0.487 265 A N 3.934 126.751 122.820 -0.006 0.000 2.488 265 A HA 0.191 4.511 4.320 0.000 0.000 0.249 265 A C 0.341 177.919 177.584 -0.010 0.000 1.083 265 A CA -0.175 51.859 52.037 -0.005 0.000 0.768 265 A CB 0.011 19.009 19.000 -0.004 0.000 1.017 265 A HN 0.621 nan 8.150 nan 0.000 0.496 266 L N 2.481 123.698 121.223 -0.010 0.000 2.397 266 L HA 0.210 4.550 4.340 0.000 0.000 0.271 266 L C 0.138 176.992 176.870 -0.026 0.000 1.148 266 L CA -0.267 54.562 54.840 -0.018 0.000 0.825 266 L CB 0.723 42.773 42.059 -0.016 0.000 1.117 266 L HN 0.595 nan 8.230 nan 0.000 0.456 267 L N 5.449 126.649 121.223 -0.039 0.000 2.360 267 L HA 0.240 4.580 4.340 0.000 0.000 0.276 267 L C -1.862 174.974 176.870 -0.057 0.000 1.121 267 L CA -1.667 53.143 54.840 -0.049 0.000 0.845 267 L CB 0.627 42.648 42.059 -0.064 0.000 1.143 267 L HN 0.369 nan 8.230 nan 0.000 0.452 268 P HA 0.049 nan 4.420 nan 0.000 0.275 268 P C -0.881 176.368 177.300 -0.086 0.000 1.227 268 P CA -0.460 62.612 63.100 -0.047 0.000 0.781 268 P CB 1.000 32.690 31.700 -0.017 0.000 0.906 269 D N 1.624 121.966 120.400 -0.097 0.000 2.362 269 D HA 0.130 4.771 4.640 0.000 0.000 0.242 269 D C 0.377 176.603 176.300 -0.124 0.000 1.132 269 D CA -0.168 53.749 54.000 -0.138 0.000 0.907 269 D CB 0.390 41.065 40.800 -0.209 0.000 1.195 269 D HN 0.222 nan 8.370 nan 0.000 0.429 270 L N 2.748 123.844 121.223 -0.212 0.000 2.499 270 L HA -0.052 4.288 4.340 0.000 0.000 0.281 270 L C 0.499 177.138 176.870 -0.385 0.000 1.234 270 L CA -0.045 54.463 54.840 -0.554 0.000 0.839 270 L CB -0.081 41.381 42.059 -0.995 0.000 1.104 270 L HN 0.556 nan 8.230 nan 0.000 0.500 271 F N 0.456 119.966 119.950 -0.734 0.000 2.965 271 F HA -0.210 4.317 4.527 0.000 0.000 0.287 271 F C -0.396 175.048 175.800 -0.594 0.000 0.790 271 F CA 0.056 57.354 58.000 -1.171 0.000 1.279 271 F CB -2.078 36.513 39.000 -0.681 0.000 1.409 271 F HN 0.225 nan 8.300 nan 0.000 0.446 272 L N 0.218 121.354 121.223 -0.145 0.000 2.410 272 L HA 0.462 4.802 4.340 0.000 0.000 0.270 272 L C 0.448 177.531 176.870 0.354 0.000 0.983 272 L CA -1.024 53.948 54.840 0.219 0.000 0.822 272 L CB 1.883 44.072 42.059 0.218 0.000 1.285 272 L HN -0.141 nan 8.230 nan 0.000 0.409 273 E N 1.780 122.265 120.200 0.476 0.000 2.383 273 E HA 0.272 4.622 4.350 0.000 0.000 0.264 273 E C 0.081 176.812 176.600 0.218 0.000 1.050 273 E CA -0.029 56.595 56.400 0.373 0.000 0.896 273 E CB 0.955 30.810 29.700 0.259 0.000 0.982 273 E HN 0.657 nan 8.360 nan 0.000 0.424 274 E N 1.296 121.601 120.200 0.175 0.000 2.156 274 E HA 0.491 4.841 4.350 0.000 0.000 0.279 274 E C 0.363 177.019 176.600 0.093 0.000 0.965 274 E CA -0.372 56.098 56.400 0.116 0.000 0.789 274 E CB 1.288 31.045 29.700 0.096 0.000 1.098 274 E HN 0.522 nan 8.360 nan 0.000 0.397 275 G N 0.000 108.846 108.800 0.077 0.000 5.446 275 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 275 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 275 G CA 0.000 45.137 45.100 0.061 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925