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 3gdc_1_A DATA FIRST_RESID 12 DATA SEQUENCE GGSVLAERAG IDPTAILRDF DRGRTSTLPD GRTLREWDIV AVDKDFEIAP DATA SEQUENCE GIIFKGWSYN GRIPGPTLWA REGDALRIHF TNAGAHPHTI HFHGVHRATM DATA SEQUENCE DGTPGIGAGS IAPGQSFTYE FDATPFGTHL YHCHQSPLAP HIAKGLYGGF DATA SEQUENCE IVEPKEGRPP ADDEMVMVMN GYNTDGGDDN EFYSVNGLPF HFMDFPVKVK DATA SEQUENCE QHELVRIHLI NVLEYDPINS FHIHGNFFHY YPTGTMLTPS EYTDTISQVQ DATA SEQUENCE GQRGILELRF PYPGKFMFHA HKTEFAELGW MGFFEVSA 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 12 G C 0.000 174.890 174.900 -0.017 0.000 0.946 12 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 13 G N 0.194 108.975 108.800 -0.032 0.000 2.728 13 G HA2 0.310 4.271 3.960 0.001 0.000 0.294 13 G HA3 0.310 4.271 3.960 0.001 0.000 0.294 13 G C 0.340 175.254 174.900 0.022 0.000 1.342 13 G CA 0.166 45.248 45.100 -0.030 0.000 0.866 13 G HN 1.834 nan 8.290 nan 0.000 0.534 14 S N -1.329 114.413 115.700 0.070 0.000 2.576 14 S HA 0.465 4.935 4.470 0.001 0.000 0.272 14 S C 0.671 175.341 174.600 0.116 0.000 1.352 14 S CA -0.045 58.238 58.200 0.137 0.000 1.021 14 S CB 1.430 64.754 63.200 0.206 0.000 0.887 14 S HN 1.747 nan 8.310 nan 0.000 0.542 15 V N 3.096 123.058 119.914 0.081 0.000 2.521 15 V HA 0.116 4.237 4.120 0.001 0.000 0.286 15 V C 0.640 176.789 176.094 0.092 0.000 1.034 15 V CA -0.373 61.959 62.300 0.053 0.000 1.045 15 V CB -0.207 31.613 31.823 -0.005 0.000 0.974 15 V HN 0.723 nan 8.190 nan 0.000 0.480 16 L N 4.271 125.550 121.223 0.092 0.000 2.485 16 L HA 0.116 4.457 4.340 0.001 0.000 0.275 16 L C 1.842 178.722 176.870 0.016 0.000 1.207 16 L CA 0.254 55.146 54.840 0.087 0.000 0.855 16 L CB 0.340 42.448 42.059 0.081 0.000 1.114 16 L HN 0.857 nan 8.230 nan 0.000 0.485 17 A N 2.693 125.490 122.820 -0.040 0.000 1.903 17 A HA -0.257 4.064 4.320 0.001 0.000 0.219 17 A C 2.168 179.729 177.584 -0.038 0.000 1.191 17 A CA 2.147 54.136 52.037 -0.080 0.000 0.638 17 A CB -0.560 18.350 19.000 -0.150 0.000 0.823 17 A HN 0.954 nan 8.150 nan 0.000 0.451 18 E N -0.710 119.472 120.200 -0.030 0.000 2.085 18 E HA -0.260 4.091 4.350 0.001 0.000 0.194 18 E C 2.284 178.882 176.600 -0.003 0.000 0.994 18 E CA 1.525 57.917 56.400 -0.012 0.000 0.801 18 E CB -0.123 29.572 29.700 -0.008 0.000 0.743 18 E HN 0.632 nan 8.360 nan 0.000 0.453 19 R N -0.311 120.189 120.500 0.001 0.000 2.093 19 R HA -0.017 4.324 4.340 0.001 0.000 0.224 19 R C 2.177 178.480 176.300 0.004 0.000 1.101 19 R CA 1.110 57.211 56.100 0.002 0.000 0.979 19 R CB -0.199 30.105 30.300 0.007 0.000 0.877 19 R HN 0.186 nan 8.270 nan 0.000 0.441 20 A N -0.250 122.576 122.820 0.010 0.000 1.930 20 A HA 0.101 4.422 4.320 0.001 0.000 0.217 20 A C 1.712 179.359 177.584 0.104 0.000 1.175 20 A CA 1.409 53.464 52.037 0.030 0.000 0.627 20 A CB -0.546 18.453 19.000 -0.002 0.000 0.815 20 A HN 0.622 nan 8.150 nan 0.000 0.443 21 G N -2.032 106.820 108.800 0.088 0.000 2.175 21 G HA2 -0.185 3.775 3.960 0.001 0.000 0.244 21 G HA3 -0.185 3.775 3.960 0.001 0.000 0.244 21 G C 0.060 175.102 174.900 0.236 0.000 0.982 21 G CA 0.255 45.445 45.100 0.149 0.000 0.641 21 G HN 0.575 nan 8.290 nan 0.000 0.527 22 I N 0.466 121.101 120.570 0.109 0.000 2.582 22 I HA 0.418 4.588 4.170 0.001 0.000 0.292 22 I C -1.363 174.685 176.117 -0.114 0.000 1.066 22 I CA -0.892 60.404 61.300 -0.007 0.000 1.053 22 I CB 2.241 40.175 38.000 -0.111 0.000 1.241 22 I HN -0.012 nan 8.210 nan 0.000 0.421 23 D N 7.698 128.018 120.400 -0.134 0.000 2.477 23 D HA 0.334 4.975 4.640 0.001 0.000 0.239 23 D C -1.982 174.154 176.300 -0.273 0.000 1.102 23 D CA -2.214 51.651 54.000 -0.225 0.000 0.901 23 D CB 1.770 42.492 40.800 -0.131 0.000 1.026 23 D HN 0.107 nan 8.370 nan 0.000 0.515 24 P HA -0.092 nan 4.420 nan 0.000 0.218 24 P C 1.279 178.554 177.300 -0.041 0.000 1.148 24 P CA 1.040 63.928 63.100 -0.354 0.000 0.822 24 P CB 0.402 31.667 31.700 -0.726 0.000 0.784 25 T N -0.648 113.849 114.554 -0.096 0.000 2.746 25 T HA -0.132 4.218 4.350 0.001 0.000 0.267 25 T C 1.892 176.676 174.700 0.140 0.000 1.039 25 T CA 1.660 63.909 62.100 0.248 0.000 1.142 25 T CB -0.901 68.124 68.868 0.263 0.000 0.866 25 T HN 0.048 nan 8.240 nan 0.000 0.444 26 A N 1.213 124.052 122.820 0.033 0.000 1.877 26 A HA -0.017 4.303 4.320 0.001 0.000 0.216 26 A C 2.285 179.879 177.584 0.016 0.000 1.186 26 A CA 1.202 53.253 52.037 0.024 0.000 0.620 26 A CB -0.815 18.183 19.000 -0.004 0.000 0.822 26 A HN 0.520 nan 8.150 nan 0.000 0.443 27 I N -0.752 119.818 120.570 -0.001 0.000 2.264 27 I HA -0.262 3.909 4.170 0.001 0.000 0.248 27 I C 2.408 178.499 176.117 -0.043 0.000 1.111 27 I CA 1.258 62.543 61.300 -0.024 0.000 1.382 27 I CB -0.334 37.653 38.000 -0.022 0.000 1.060 27 I HN 0.378 nan 8.210 nan 0.000 0.418 28 L N 0.866 122.119 121.223 0.051 0.000 2.081 28 L HA -0.214 4.127 4.340 0.001 0.000 0.212 28 L C 2.072 178.931 176.870 -0.019 0.000 1.080 28 L CA 2.038 56.909 54.840 0.050 0.000 0.754 28 L CB -0.364 41.788 42.059 0.155 0.000 0.893 28 L HN 0.153 nan 8.230 nan 0.000 0.433 29 R N -1.485 119.011 120.500 -0.007 0.000 2.565 29 R HA 0.144 4.484 4.340 0.001 0.000 0.347 29 R C -0.253 176.041 176.300 -0.011 0.000 1.010 29 R CA -0.095 56.038 56.100 0.054 0.000 1.126 29 R CB 0.291 30.684 30.300 0.154 0.000 1.331 29 R HN 0.149 nan 8.270 nan 0.000 0.552 30 D N 0.765 121.069 120.400 -0.161 0.000 2.468 30 D HA 0.058 4.699 4.640 0.001 0.000 0.218 30 D C -0.985 175.192 176.300 -0.206 0.000 1.155 30 D CA -0.296 53.652 54.000 -0.086 0.000 0.924 30 D CB -0.040 40.741 40.800 -0.032 0.000 1.029 30 D HN -0.081 nan 8.370 nan 0.000 0.515 31 F N 2.092 122.089 119.950 0.079 0.000 2.390 31 F HA 0.166 4.693 4.527 0.001 0.000 0.361 31 F C 1.023 176.922 175.800 0.166 0.000 1.124 31 F CA -0.854 57.217 58.000 0.119 0.000 1.149 31 F CB 0.834 39.839 39.000 0.009 0.000 1.160 31 F HN 0.121 nan 8.300 nan 0.000 0.501 32 D N 4.029 124.665 120.400 0.393 0.000 2.374 32 D HA 0.116 4.757 4.640 0.001 0.000 0.240 32 D C 0.977 177.713 176.300 0.726 0.000 1.229 32 D CA -0.010 54.264 54.000 0.457 0.000 0.895 32 D CB 0.546 41.593 40.800 0.411 0.000 1.046 32 D HN 0.557 nan 8.370 nan 0.000 0.498 33 R N 2.151 122.955 120.500 0.506 0.000 2.313 33 R HA 0.229 4.569 4.340 0.001 0.000 0.199 33 R C 1.431 177.856 176.300 0.209 0.000 0.958 33 R CA 0.312 56.707 56.100 0.492 0.000 1.047 33 R CB 0.119 30.556 30.300 0.229 0.000 0.955 33 R HN 0.640 nan 8.270 nan 0.000 0.481 34 G N 2.158 111.011 108.800 0.088 0.000 2.645 34 G HA2 -0.347 3.614 3.960 0.001 0.000 0.239 34 G HA3 -0.347 3.614 3.960 0.001 0.000 0.239 34 G C -0.807 173.907 174.900 -0.309 0.000 1.331 34 G CA -0.205 44.535 45.100 -0.599 0.000 0.890 34 G HN 0.461 nan 8.290 nan 0.000 0.572 35 R N -0.765 119.515 120.500 -0.366 0.000 2.514 35 R HA 0.752 5.092 4.340 0.001 0.000 0.301 35 R C -0.006 176.170 176.300 -0.207 0.000 0.962 35 R CA -0.142 55.841 56.100 -0.195 0.000 0.882 35 R CB 1.609 31.835 30.300 -0.123 0.000 1.143 35 R HN 0.993 nan 8.270 nan 0.000 0.452 36 T N -0.556 113.922 114.554 -0.125 0.000 2.912 36 T HA 0.681 5.032 4.350 0.001 0.000 0.288 36 T C -0.135 174.525 174.700 -0.066 0.000 1.030 36 T CA -0.775 61.265 62.100 -0.100 0.000 1.020 36 T CB 1.742 70.576 68.868 -0.056 0.000 1.056 36 T HN 0.790 nan 8.240 nan 0.000 0.480 37 S N 0.319 115.984 115.700 -0.058 0.000 2.638 37 S HA 0.702 5.172 4.470 0.001 0.000 0.274 37 S C -0.874 173.708 174.600 -0.032 0.000 1.157 37 S CA -1.026 57.150 58.200 -0.040 0.000 0.826 37 S CB 1.355 64.529 63.200 -0.042 0.000 1.139 37 S HN 0.826 nan 8.310 nan 0.000 0.474 38 T N 1.979 116.519 114.554 -0.023 0.000 2.795 38 T HA 0.542 4.892 4.350 0.001 0.000 0.282 38 T C -0.036 174.654 174.700 -0.018 0.000 0.980 38 T CA -0.524 61.566 62.100 -0.016 0.000 1.012 38 T CB 0.428 69.290 68.868 -0.011 0.000 0.936 38 T HN 0.493 nan 8.240 nan 0.000 0.457 39 L N 3.799 125.013 121.223 -0.016 0.000 2.439 39 L HA 0.387 4.728 4.340 0.001 0.000 0.259 39 L C -1.959 174.904 176.870 -0.012 0.000 1.129 39 L CA -2.462 52.369 54.840 -0.016 0.000 0.803 39 L CB 0.348 42.397 42.059 -0.016 0.000 1.161 39 L HN 0.377 nan 8.230 nan 0.000 0.462 40 P HA 0.101 nan 4.420 nan 0.000 0.268 40 P C -0.606 176.690 177.300 -0.006 0.000 1.282 40 P CA 0.373 63.468 63.100 -0.009 0.000 0.880 40 P CB 0.281 31.976 31.700 -0.009 0.000 0.971 41 D N 2.087 122.485 120.400 -0.005 0.000 4.434 41 D HA -0.093 4.547 4.640 0.001 0.000 0.101 41 D C 0.945 177.245 176.300 -0.001 0.000 0.396 41 D CA 0.828 54.826 54.000 -0.002 0.000 0.575 41 D CB -1.468 39.331 40.800 -0.001 0.000 1.640 41 D HN 0.507 nan 8.370 nan 0.000 0.021 42 G N 0.777 109.576 108.800 -0.002 0.000 2.234 42 G HA2 -0.323 3.638 3.960 0.001 0.000 0.235 42 G HA3 -0.323 3.638 3.960 0.001 0.000 0.235 42 G C 0.390 175.291 174.900 0.001 0.000 0.997 42 G CA 0.305 45.404 45.100 -0.000 0.000 0.623 42 G HN 0.601 nan 8.290 nan 0.000 0.514 43 R N 0.878 121.378 120.500 0.001 0.000 2.738 43 R HA 0.430 4.771 4.340 0.001 0.000 0.268 43 R C 0.026 176.325 176.300 -0.002 0.000 1.062 43 R CA 0.576 56.678 56.100 0.002 0.000 1.158 43 R CB 0.201 30.503 30.300 0.003 0.000 1.046 43 R HN 0.191 nan 8.270 nan 0.000 0.493 44 T N 2.736 117.292 114.554 0.002 0.000 2.817 44 T HA 0.200 4.550 4.350 0.001 0.000 0.293 44 T C -0.386 174.300 174.700 -0.023 0.000 0.964 44 T CA -0.459 61.638 62.100 -0.005 0.000 1.085 44 T CB 0.635 69.511 68.868 0.013 0.000 0.921 44 T HN 0.175 nan 8.240 nan 0.000 0.502 45 L N 4.518 125.715 121.223 -0.044 0.000 2.265 45 L HA 0.547 4.888 4.340 0.001 0.000 0.289 45 L C 0.028 176.825 176.870 -0.122 0.000 1.033 45 L CA -0.253 54.543 54.840 -0.072 0.000 0.814 45 L CB 0.582 42.602 42.059 -0.065 0.000 1.203 45 L HN 0.502 nan 8.230 nan 0.000 0.423 46 R N 4.190 124.583 120.500 -0.179 0.000 2.437 46 R HA 0.585 4.925 4.340 0.001 0.000 0.310 46 R C -1.161 174.805 176.300 -0.556 0.000 0.955 46 R CA -0.444 55.435 56.100 -0.368 0.000 0.851 46 R CB 1.162 31.265 30.300 -0.329 0.000 1.161 46 R HN 0.754 nan 8.270 nan 0.000 0.446 47 E N 3.646 123.451 120.200 -0.659 0.000 2.317 47 E HA 0.404 4.754 4.350 0.001 0.000 0.270 47 E C -1.119 175.200 176.600 -0.468 0.000 0.885 47 E CA -0.792 55.359 56.400 -0.414 0.000 0.760 47 E CB 2.296 31.958 29.700 -0.063 0.000 1.227 47 E HN 0.386 nan 8.360 nan 0.000 0.434 48 W N 1.089 122.415 121.300 0.044 0.000 3.033 48 W HA 0.305 4.965 4.660 0.001 0.000 0.336 48 W C -0.960 175.654 176.519 0.158 0.000 1.173 48 W CA -0.662 56.734 57.345 0.085 0.000 1.185 48 W CB 2.016 31.498 29.460 0.036 0.000 1.425 48 W HN 0.418 nan 8.180 nan 0.000 0.536 49 D N 2.546 123.176 120.400 0.383 0.000 2.303 49 D HA 0.515 5.156 4.640 0.001 0.000 0.236 49 D C -0.323 176.143 176.300 0.277 0.000 1.068 49 D CA -0.146 54.038 54.000 0.307 0.000 0.830 49 D CB 2.142 43.063 40.800 0.200 0.000 1.109 49 D HN 0.092 nan 8.370 nan 0.000 0.496 50 I N 1.643 122.387 120.570 0.291 0.000 2.498 50 I HA 0.306 4.477 4.170 0.001 0.000 0.290 50 I C -0.572 175.778 176.117 0.389 0.000 1.032 50 I CA -1.011 60.466 61.300 0.295 0.000 1.073 50 I CB 2.302 40.403 38.000 0.169 0.000 1.251 50 I HN -0.076 nan 8.210 nan 0.000 0.426 51 V N 4.956 125.074 119.914 0.340 0.000 2.487 51 V HA 0.546 4.666 4.120 0.001 0.000 0.298 51 V C 0.283 176.583 176.094 0.344 0.000 1.028 51 V CA -0.723 61.726 62.300 0.249 0.000 0.860 51 V CB 1.771 33.675 31.823 0.136 0.000 0.991 51 V HN 0.825 nan 8.190 nan 0.000 0.427 52 A N 4.886 127.900 122.820 0.323 0.000 2.354 52 A HA 0.720 5.040 4.320 0.001 0.000 0.281 52 A C -0.191 177.448 177.584 0.091 0.000 1.174 52 A CA -0.253 51.918 52.037 0.223 0.000 0.828 52 A CB 0.452 19.587 19.000 0.225 0.000 1.099 52 A HN 1.522 nan 8.150 nan 0.000 0.516 53 V N 0.357 120.318 119.914 0.078 0.000 2.760 53 V HA 0.555 4.676 4.120 0.001 0.000 0.309 53 V C -1.159 175.005 176.094 0.116 0.000 1.077 53 V CA -1.204 61.147 62.300 0.084 0.000 0.910 53 V CB 1.978 33.854 31.823 0.089 0.000 1.008 53 V HN 0.665 nan 8.190 nan 0.000 0.424 54 D N 3.367 123.843 120.400 0.126 0.000 2.312 54 D HA 0.533 5.173 4.640 0.001 0.000 0.252 54 D C -0.286 176.061 176.300 0.079 0.000 1.150 54 D CA 0.351 54.472 54.000 0.201 0.000 0.870 54 D CB 1.668 42.603 40.800 0.225 0.000 1.153 54 D HN 0.813 nan 8.370 nan 0.000 0.457 55 K N 1.715 122.134 120.400 0.032 0.000 2.543 55 K HA 0.214 4.535 4.320 0.001 0.000 0.255 55 K C -1.645 174.710 176.600 -0.409 0.000 0.934 55 K CA -0.732 55.410 56.287 -0.241 0.000 0.810 55 K CB 1.683 33.952 32.500 -0.386 0.000 1.315 55 K HN 0.058 nan 8.250 nan 0.000 0.433 56 D N 2.764 122.908 120.400 -0.427 0.000 2.304 56 D HA 0.303 4.943 4.640 0.001 0.000 0.250 56 D C -0.872 175.086 176.300 -0.569 0.000 1.107 56 D CA 0.399 54.200 54.000 -0.332 0.000 0.885 56 D CB 0.461 41.153 40.800 -0.180 0.000 1.192 56 D HN 0.241 nan 8.370 nan 0.000 0.436 57 F N 0.272 120.231 119.950 0.015 0.000 2.547 57 F HA 0.197 4.724 4.527 0.001 0.000 0.316 57 F C 0.699 176.464 175.800 -0.059 0.000 1.121 57 F CA -0.983 57.008 58.000 -0.017 0.000 0.911 57 F CB 1.633 40.627 39.000 -0.010 0.000 1.179 57 F HN 0.130 nan 8.300 nan 0.000 0.443 58 E N 4.170 124.416 120.200 0.077 0.000 1.941 58 E HA 0.226 4.576 4.350 0.001 0.000 0.275 58 E C 0.799 177.343 176.600 -0.093 0.000 1.113 58 E CA -0.129 56.261 56.400 -0.016 0.000 0.878 58 E CB 0.347 30.034 29.700 -0.023 0.000 1.070 58 E HN 0.755 nan 8.360 nan 0.000 0.399 59 I N 1.386 121.826 120.570 -0.217 0.000 2.852 59 I HA 0.326 4.497 4.170 0.001 0.000 0.264 59 I C 0.685 176.555 176.117 -0.411 0.000 1.179 59 I CA -0.139 60.918 61.300 -0.405 0.000 1.480 59 I CB 0.405 37.924 38.000 -0.802 0.000 1.111 59 I HN 0.245 nan 8.210 nan 0.000 0.441 60 A N 0.765 123.342 122.820 -0.406 0.000 2.498 60 A HA 0.752 5.073 4.320 0.001 0.000 0.298 60 A C -2.820 174.663 177.584 -0.169 0.000 1.075 60 A CA -1.706 50.115 52.037 -0.359 0.000 0.714 60 A CB 0.606 19.169 19.000 -0.728 0.000 1.299 60 A HN -0.097 nan 8.150 nan 0.000 0.407 61 P HA 0.238 nan 4.420 nan 0.000 0.258 61 P C 1.021 178.306 177.300 -0.025 0.000 1.187 61 P CA 2.342 65.421 63.100 -0.034 0.000 0.767 61 P CB 0.365 32.061 31.700 -0.007 0.000 0.770 62 G N 3.359 112.145 108.800 -0.023 0.000 2.179 62 G HA2 -0.210 3.750 3.960 0.001 0.000 0.260 62 G HA3 -0.210 3.750 3.960 0.001 0.000 0.260 62 G C 0.094 174.990 174.900 -0.007 0.000 0.977 62 G CA -0.482 44.613 45.100 -0.008 0.000 0.641 62 G HN 0.483 nan 8.290 nan 0.000 0.533 63 I N 2.040 122.590 120.570 -0.034 0.000 2.330 63 I HA 0.383 4.554 4.170 0.001 0.000 0.286 63 I C -0.031 176.070 176.117 -0.026 0.000 1.025 63 I CA -1.207 60.079 61.300 -0.023 0.000 1.197 63 I CB 0.997 38.957 38.000 -0.067 0.000 1.358 63 I HN -0.089 nan 8.210 nan 0.000 0.467 64 I N 6.882 127.459 120.570 0.011 0.000 2.307 64 I HA 0.224 4.394 4.170 0.001 0.000 0.289 64 I C -0.193 175.964 176.117 0.067 0.000 1.021 64 I CA -0.661 60.652 61.300 0.021 0.000 1.224 64 I CB 0.778 38.773 38.000 -0.008 0.000 1.376 64 I HN 0.291 nan 8.210 nan 0.000 0.470 65 F N 7.037 126.951 119.950 -0.059 0.000 2.411 65 F HA 0.307 4.834 4.527 0.001 0.000 0.355 65 F C 0.653 176.466 175.800 0.022 0.000 1.117 65 F CA -0.580 57.397 58.000 -0.038 0.000 1.139 65 F CB 0.650 39.580 39.000 -0.117 0.000 1.120 65 F HN 0.310 nan 8.300 nan 0.000 0.493 66 K N 5.837 125.919 120.400 -0.529 0.000 2.220 66 K HA 0.295 4.615 4.320 0.001 0.000 0.283 66 K C 0.374 176.610 176.600 -0.606 0.000 1.098 66 K CA -0.261 55.780 56.287 -0.409 0.000 0.928 66 K CB 0.322 32.627 32.500 -0.324 0.000 1.214 66 K HN 0.825 nan 8.250 nan 0.000 0.442 67 G N 1.911 110.639 108.800 -0.119 0.000 2.451 67 G HA2 0.298 4.259 3.960 0.001 0.000 0.303 67 G HA3 0.298 4.259 3.960 0.001 0.000 0.303 67 G C -1.171 173.853 174.900 0.207 0.000 1.166 67 G CA -0.594 44.583 45.100 0.129 0.000 0.884 67 G HN 0.440 nan 8.290 nan 0.000 0.514 68 W N 1.342 122.660 121.300 0.031 0.000 2.361 68 W HA 0.583 5.243 4.660 0.001 0.000 0.314 68 W C 0.207 176.631 176.519 -0.158 0.000 1.041 68 W CA -1.445 55.851 57.345 -0.082 0.000 1.241 68 W CB 1.043 30.392 29.460 -0.185 0.000 1.279 68 W HN 0.635 nan 8.180 nan 0.000 0.436 69 S N 2.082 117.838 115.700 0.094 0.000 2.548 69 S HA 0.631 5.102 4.470 0.001 0.000 0.286 69 S C -1.393 173.183 174.600 -0.041 0.000 1.098 69 S CA -0.761 57.435 58.200 -0.007 0.000 0.930 69 S CB 1.614 64.960 63.200 0.243 0.000 1.070 69 S HN 0.175 nan 8.310 nan 0.000 0.480 70 Y N 2.087 122.443 120.300 0.093 0.000 2.404 70 Y HA 0.359 4.910 4.550 0.001 0.000 0.344 70 Y C 0.867 176.854 175.900 0.145 0.000 0.995 70 Y CA -0.304 57.886 58.100 0.149 0.000 1.201 70 Y CB 0.011 38.578 38.460 0.177 0.000 1.151 70 Y HN 0.863 nan 8.280 nan 0.000 0.517 71 N N 1.947 120.831 118.700 0.307 0.000 2.714 71 N HA -0.189 4.551 4.740 0.001 0.000 0.250 71 N C 0.950 176.578 175.510 0.195 0.000 1.117 71 N CA 1.372 54.556 53.050 0.223 0.000 0.719 71 N CB -1.274 37.339 38.487 0.210 0.000 1.081 71 N HN 1.124 nan 8.380 nan 0.000 0.557 72 G N -0.873 108.057 108.800 0.217 0.000 2.179 72 G HA2 -0.360 3.601 3.960 0.001 0.000 0.257 72 G HA3 -0.360 3.601 3.960 0.001 0.000 0.257 72 G C -0.019 175.097 174.900 0.361 0.000 1.010 72 G CA 0.929 46.184 45.100 0.259 0.000 0.736 72 G HN 0.945 nan 8.290 nan 0.000 0.513 73 R N -1.226 119.426 120.500 0.253 0.000 2.725 73 R HA 0.840 5.181 4.340 0.001 0.000 0.277 73 R C -0.766 175.481 176.300 -0.089 0.000 0.987 73 R CA -1.244 54.918 56.100 0.104 0.000 0.901 73 R CB 1.493 31.840 30.300 0.078 0.000 1.207 73 R HN 0.162 nan 8.270 nan 0.000 0.463 74 I N 2.683 123.065 120.570 -0.313 0.000 2.439 74 I HA 0.410 4.580 4.170 0.001 0.000 0.285 74 I C -2.159 173.854 176.117 -0.173 0.000 1.021 74 I CA -2.592 58.511 61.300 -0.330 0.000 1.091 74 I CB 2.421 40.130 38.000 -0.485 0.000 1.242 74 I HN 0.530 nan 8.210 nan 0.000 0.439 75 P HA 0.086 nan 4.420 nan 0.000 0.271 75 P C 0.263 177.537 177.300 -0.044 0.000 1.233 75 P CA -0.025 63.059 63.100 -0.027 0.000 0.789 75 P CB 0.642 32.395 31.700 0.088 0.000 0.951 76 G N 0.799 109.593 108.800 -0.009 0.000 2.683 76 G HA2 0.248 4.208 3.960 0.001 0.000 0.260 76 G HA3 0.248 4.208 3.960 0.001 0.000 0.260 76 G C -2.398 172.592 174.900 0.149 0.000 1.238 76 G CA -1.026 44.167 45.100 0.156 0.000 0.934 76 G HN 0.366 nan 8.290 nan 0.000 0.534 77 P HA 0.089 nan 4.420 nan 0.000 0.263 77 P C -0.013 177.381 177.300 0.157 0.000 1.175 77 P CA 0.442 63.628 63.100 0.143 0.000 0.761 77 P CB 0.389 32.154 31.700 0.107 0.000 0.794 78 T N 4.819 119.426 114.554 0.089 0.000 2.739 78 T HA 0.272 4.622 4.350 0.001 0.000 0.298 78 T C 0.380 175.191 174.700 0.185 0.000 0.929 78 T CA -0.300 61.863 62.100 0.105 0.000 1.014 78 T CB -0.443 68.384 68.868 -0.067 0.000 0.914 78 T HN 0.155 nan 8.240 nan 0.000 0.509 79 L N 3.451 124.779 121.223 0.175 0.000 2.349 79 L HA 0.466 4.806 4.340 0.001 0.000 0.275 79 L C -0.231 176.900 176.870 0.435 0.000 1.115 79 L CA -0.689 54.176 54.840 0.042 0.000 0.820 79 L CB 0.655 42.398 42.059 -0.527 0.000 1.135 79 L HN 0.674 nan 8.230 nan 0.000 0.445 80 W N 3.851 125.408 121.300 0.428 0.000 2.656 80 W HA 0.674 5.335 4.660 0.001 0.000 0.327 80 W C -0.846 175.969 176.519 0.494 0.000 1.041 80 W CA -0.334 57.254 57.345 0.406 0.000 1.229 80 W CB 1.584 31.262 29.460 0.363 0.000 1.397 80 W HN 0.570 nan 8.180 nan 0.000 0.479 81 A N 5.334 127.983 122.820 -0.285 0.000 2.569 81 A HA 0.769 5.090 4.320 0.001 0.000 0.290 81 A C -1.564 175.487 177.584 -0.888 0.000 1.136 81 A CA -1.052 50.828 52.037 -0.262 0.000 0.710 81 A CB 1.977 21.113 19.000 0.226 0.000 1.303 81 A HN 0.662 nan 8.150 nan 0.000 0.413 82 R N 0.878 121.092 120.500 -0.477 0.000 2.474 82 R HA 0.283 4.624 4.340 0.001 0.000 0.295 82 R C -0.209 176.007 176.300 -0.140 0.000 0.980 82 R CA -0.384 55.507 56.100 -0.348 0.000 0.934 82 R CB 0.969 31.192 30.300 -0.130 0.000 1.101 82 R HN 0.930 nan 8.270 nan 0.000 0.469 83 E N 1.568 121.704 120.200 -0.107 0.000 2.765 83 E HA -0.116 4.234 4.350 0.001 0.000 0.256 83 E C 0.447 177.055 176.600 0.014 0.000 0.935 83 E CA 1.554 57.950 56.400 -0.007 0.000 0.954 83 E CB 0.128 29.849 29.700 0.034 0.000 0.908 83 E HN 0.874 nan 8.360 nan 0.000 0.500 84 G N 4.011 112.837 108.800 0.044 0.000 2.217 84 G HA2 -0.235 3.725 3.960 0.001 0.000 0.246 84 G HA3 -0.235 3.725 3.960 0.001 0.000 0.246 84 G C -0.116 174.810 174.900 0.044 0.000 0.990 84 G CA 0.101 45.228 45.100 0.044 0.000 0.627 84 G HN 0.662 nan 8.290 nan 0.000 0.522 85 D N 1.227 121.654 120.400 0.045 0.000 2.449 85 D HA 0.498 5.138 4.640 0.001 0.000 0.236 85 D C 0.812 177.142 176.300 0.050 0.000 1.149 85 D CA 1.037 55.063 54.000 0.044 0.000 0.878 85 D CB 0.983 41.816 40.800 0.056 0.000 1.198 85 D HN 0.801 nan 8.370 nan 0.000 0.446 86 A N 2.609 125.437 122.820 0.012 0.000 2.320 86 A HA 0.507 4.827 4.320 0.001 0.000 0.287 86 A C -0.209 177.340 177.584 -0.059 0.000 1.181 86 A CA -0.513 51.514 52.037 -0.017 0.000 0.831 86 A CB 0.132 19.111 19.000 -0.035 0.000 1.102 86 A HN 0.497 nan 8.150 nan 0.000 0.513 87 L N 2.713 123.864 121.223 -0.120 0.000 2.334 87 L HA 0.650 4.990 4.340 0.001 0.000 0.276 87 L C 0.169 176.804 176.870 -0.391 0.000 1.014 87 L CA -0.549 54.173 54.840 -0.196 0.000 0.815 87 L CB 1.791 43.736 42.059 -0.190 0.000 1.268 87 L HN 0.747 nan 8.230 nan 0.000 0.428 88 R N 3.566 123.883 120.500 -0.305 0.000 2.502 88 R HA 0.571 4.911 4.340 0.001 0.000 0.300 88 R C -1.312 174.777 176.300 -0.351 0.000 0.984 88 R CA -0.712 55.133 56.100 -0.425 0.000 0.882 88 R CB 2.463 32.515 30.300 -0.413 0.000 1.180 88 R HN 0.425 nan 8.270 nan 0.000 0.444 89 I N 4.392 124.746 120.570 -0.360 0.000 2.354 89 I HA 0.213 4.384 4.170 0.001 0.000 0.286 89 I C -0.026 176.029 176.117 -0.104 0.000 1.007 89 I CA -0.610 60.626 61.300 -0.106 0.000 1.167 89 I CB 1.182 39.173 38.000 -0.015 0.000 1.320 89 I HN 0.514 nan 8.210 nan 0.000 0.458 90 H N 6.525 125.693 119.070 0.163 0.000 2.969 90 H HA 0.167 4.724 4.556 0.001 0.000 0.269 90 H C -0.566 174.917 175.328 0.258 0.000 1.223 90 H CA -0.298 55.831 56.048 0.136 0.000 1.400 90 H CB 0.611 30.413 29.762 0.066 0.000 1.500 90 H HN 0.329 nan 8.280 nan 0.000 0.486 91 F N 2.948 123.033 119.950 0.224 0.000 2.411 91 F HA 0.253 4.781 4.527 0.001 0.000 0.350 91 F C -0.141 175.792 175.800 0.220 0.000 1.114 91 F CA -0.523 57.635 58.000 0.264 0.000 1.135 91 F CB 1.192 40.450 39.000 0.429 0.000 1.120 91 F HN 0.155 nan 8.300 nan 0.000 0.495 92 T N 5.652 119.997 114.554 -0.348 0.000 2.824 92 T HA 0.197 4.547 4.350 0.001 0.000 0.282 92 T C -0.866 173.412 174.700 -0.704 0.000 0.993 92 T CA -0.759 61.084 62.100 -0.428 0.000 0.967 92 T CB 0.978 69.767 68.868 -0.131 0.000 0.960 92 T HN 0.506 nan 8.240 nan 0.000 0.441 93 N N 2.000 120.354 118.700 -0.577 0.000 2.500 93 N HA 0.422 5.163 4.740 0.001 0.000 0.236 93 N C 0.253 175.696 175.510 -0.112 0.000 1.022 93 N CA -0.692 52.169 53.050 -0.314 0.000 0.935 93 N CB 0.893 39.299 38.487 -0.136 0.000 1.147 93 N HN 0.721 nan 8.380 nan 0.000 0.512 94 A N 2.269 125.059 122.820 -0.050 0.000 2.423 94 A HA 0.405 4.725 4.320 0.001 0.000 0.246 94 A C 0.999 178.591 177.584 0.012 0.000 1.278 94 A CA -0.114 51.914 52.037 -0.015 0.000 0.903 94 A CB -0.308 18.691 19.000 -0.002 0.000 0.997 94 A HN 0.583 nan 8.150 nan 0.000 0.510 95 G N -2.248 106.578 108.800 0.044 0.000 2.557 95 G HA2 0.452 4.413 3.960 0.001 0.000 0.292 95 G HA3 0.452 4.413 3.960 0.001 0.000 0.292 95 G C 0.914 175.799 174.900 -0.024 0.000 1.237 95 G CA 0.142 45.273 45.100 0.052 0.000 0.978 95 G HN 0.513 nan 8.290 nan 0.000 0.498 96 A N -1.072 121.705 122.820 -0.073 0.000 2.178 96 A HA 0.318 4.639 4.320 0.001 0.000 0.211 96 A C 0.684 177.959 177.584 -0.514 0.000 1.157 96 A CA 0.618 52.492 52.037 -0.271 0.000 0.780 96 A CB -0.227 18.585 19.000 -0.313 0.000 0.828 96 A HN 0.654 nan 8.150 nan 0.000 0.476 97 H N -0.933 117.956 119.070 -0.301 0.000 2.731 97 H HA 0.472 5.029 4.556 0.001 0.000 0.368 97 H C -2.738 172.225 175.328 -0.609 0.000 1.168 97 H CA -2.151 53.630 56.048 -0.445 0.000 1.181 97 H CB 1.132 30.507 29.762 -0.644 0.000 1.743 97 H HN -0.003 nan 8.280 nan 0.000 0.547 98 P HA 0.083 nan 4.420 nan 0.000 0.271 98 P C -0.643 176.395 177.300 -0.436 0.000 1.218 98 P CA 0.418 63.369 63.100 -0.248 0.000 0.780 98 P CB 1.241 32.873 31.700 -0.114 0.000 0.901 99 H N -0.600 118.557 119.070 0.145 0.000 2.990 99 H HA 0.543 5.099 4.556 0.001 0.000 0.343 99 H C 0.181 175.701 175.328 0.320 0.000 1.270 99 H CA -0.258 55.925 56.048 0.224 0.000 1.118 99 H CB 2.104 32.067 29.762 0.335 0.000 1.861 99 H HN 0.469 nan 8.280 nan 0.000 0.544 100 T N -1.553 113.228 114.554 0.378 0.000 2.804 100 T HA 0.719 5.069 4.350 0.001 0.000 0.290 100 T C -0.644 174.001 174.700 -0.093 0.000 1.099 100 T CA -0.840 61.391 62.100 0.219 0.000 1.011 100 T CB 1.324 70.297 68.868 0.176 0.000 1.291 100 T HN 0.384 nan 8.240 nan 0.000 0.523 101 I N 1.687 122.050 120.570 -0.345 0.000 2.410 101 I HA 0.369 4.539 4.170 0.001 0.000 0.286 101 I C -1.003 174.794 176.117 -0.533 0.000 1.009 101 I CA -0.842 60.104 61.300 -0.590 0.000 1.111 101 I CB 1.548 38.917 38.000 -1.052 0.000 1.262 101 I HN 0.799 nan 8.210 nan 0.000 0.443 102 H N 6.547 125.369 119.070 -0.414 0.000 2.556 102 H HA 0.500 5.056 4.556 0.001 0.000 0.310 102 H C -1.528 173.562 175.328 -0.397 0.000 1.057 102 H CA -0.363 55.480 56.048 -0.342 0.000 1.264 102 H CB 0.754 30.398 29.762 -0.198 0.000 1.404 102 H HN 0.298 nan 8.280 nan 0.000 0.462 103 F N 3.411 122.867 119.950 -0.823 0.000 2.385 103 F HA 0.227 4.754 4.527 0.001 0.000 0.336 103 F C 0.782 176.277 175.800 -0.509 0.000 1.100 103 F CA -0.387 57.277 58.000 -0.560 0.000 1.116 103 F CB 0.939 39.539 39.000 -0.666 0.000 1.166 103 F HN 0.554 nan 8.300 nan 0.000 0.511 104 H N 2.118 121.123 119.070 -0.108 0.000 2.782 104 H HA 0.526 5.083 4.556 0.001 0.000 0.285 104 H C 0.354 175.641 175.328 -0.069 0.000 1.093 104 H CA -0.119 55.902 56.048 -0.045 0.000 1.410 104 H CB 0.495 30.304 29.762 0.078 0.000 1.439 104 H HN 0.848 nan 8.280 nan 0.000 0.469 105 G N 1.668 110.364 108.800 -0.172 0.000 2.321 105 G HA2 0.077 4.037 3.960 0.001 0.000 0.298 105 G HA3 0.077 4.037 3.960 0.001 0.000 0.298 105 G C -1.515 173.138 174.900 -0.411 0.000 1.385 105 G CA -0.888 44.027 45.100 -0.309 0.000 0.856 105 G HN 0.400 nan 8.290 nan 0.000 0.584 106 V N 2.937 122.646 119.914 -0.340 0.000 2.461 106 V HA 0.664 4.784 4.120 0.001 0.000 0.275 106 V C 0.359 176.285 176.094 -0.279 0.000 1.047 106 V CA -0.011 62.081 62.300 -0.346 0.000 0.955 106 V CB 0.328 32.039 31.823 -0.186 0.000 0.988 106 V HN 1.014 nan 8.190 nan 0.000 0.471 107 H N 3.530 122.519 119.070 -0.134 0.000 2.981 107 H HA 0.554 5.111 4.556 0.001 0.000 0.327 107 H C -0.837 174.492 175.328 0.001 0.000 1.342 107 H CA -1.275 54.736 56.048 -0.062 0.000 1.123 107 H CB 1.333 30.993 29.762 -0.171 0.000 1.851 107 H HN 0.427 nan 8.280 nan 0.000 0.531 108 R N -0.170 120.483 120.500 0.256 0.000 2.679 108 R HA 0.342 4.683 4.340 0.001 0.000 0.269 108 R C 1.181 177.623 176.300 0.237 0.000 1.076 108 R CA 0.339 56.548 56.100 0.181 0.000 1.160 108 R CB 0.639 31.026 30.300 0.146 0.000 1.054 108 R HN 0.749 nan 8.270 nan 0.000 0.507 109 A N 0.994 123.903 122.820 0.148 0.000 1.940 109 A HA -0.177 4.143 4.320 0.001 0.000 0.219 109 A C 1.973 179.629 177.584 0.119 0.000 1.176 109 A CA 2.094 54.208 52.037 0.127 0.000 0.631 109 A CB -0.907 18.132 19.000 0.065 0.000 0.814 109 A HN 0.898 nan 8.150 nan 0.000 0.446 110 T N -3.424 111.201 114.554 0.117 0.000 3.113 110 T HA 0.055 4.406 4.350 0.001 0.000 0.263 110 T C 1.157 175.961 174.700 0.172 0.000 1.143 110 T CA 1.018 63.186 62.100 0.112 0.000 1.090 110 T CB -0.151 68.789 68.868 0.120 0.000 0.922 110 T HN 0.230 nan 8.240 nan 0.000 0.521 111 M N 1.229 120.959 119.600 0.215 0.000 2.475 111 M HA 0.315 4.795 4.480 0.001 0.000 0.283 111 M C 0.850 177.207 176.300 0.095 0.000 1.165 111 M CA 0.046 55.526 55.300 0.301 0.000 0.976 111 M CB 0.150 32.947 32.600 0.330 0.000 1.428 111 M HN 0.217 nan 8.290 nan 0.000 0.495 112 D N 0.306 120.742 120.400 0.061 0.000 2.354 112 D HA 0.148 4.788 4.640 0.001 0.000 0.209 112 D C 1.347 177.705 176.300 0.096 0.000 1.015 112 D CA 1.059 55.053 54.000 -0.010 0.000 0.867 112 D CB 0.390 41.309 40.800 0.199 0.000 0.933 112 D HN 0.496 nan 8.370 nan 0.000 0.520 113 G N 0.398 109.282 108.800 0.140 0.000 2.221 113 G HA2 -0.248 3.712 3.960 0.001 0.000 0.265 113 G HA3 -0.248 3.712 3.960 0.001 0.000 0.265 113 G C 0.197 175.105 174.900 0.012 0.000 1.041 113 G CA 0.638 45.819 45.100 0.135 0.000 0.807 113 G HN 0.353 nan 8.290 nan 0.000 0.502 114 T N 1.806 116.318 114.554 -0.071 0.000 2.749 114 T HA 0.521 4.871 4.350 0.001 0.000 0.287 114 T C -2.178 172.476 174.700 -0.076 0.000 0.970 114 T CA -0.985 61.012 62.100 -0.172 0.000 0.980 114 T CB 2.087 70.785 68.868 -0.282 0.000 0.924 114 T HN 0.043 nan 8.240 nan 0.000 0.456 115 P HA 0.202 nan 4.420 nan 0.000 0.264 115 P C 1.079 178.361 177.300 -0.031 0.000 1.183 115 P CA 0.921 64.007 63.100 -0.024 0.000 0.763 115 P CB 0.353 32.051 31.700 -0.004 0.000 0.807 116 G N 2.367 111.149 108.800 -0.031 0.000 2.217 116 G HA2 -0.222 3.738 3.960 0.001 0.000 0.246 116 G HA3 -0.222 3.738 3.960 0.001 0.000 0.246 116 G C 0.041 174.924 174.900 -0.027 0.000 0.990 116 G CA -0.272 44.813 45.100 -0.025 0.000 0.627 116 G HN 0.499 nan 8.290 nan 0.000 0.522 117 I N 1.177 121.725 120.570 -0.038 0.000 2.389 117 I HA 0.543 4.714 4.170 0.001 0.000 0.288 117 I C 1.384 177.479 176.117 -0.037 0.000 0.999 117 I CA -0.170 61.113 61.300 -0.029 0.000 1.129 117 I CB 1.193 39.176 38.000 -0.028 0.000 1.288 117 I HN 0.746 nan 8.210 nan 0.000 0.444 118 G N 4.714 113.502 108.800 -0.020 0.000 2.596 118 G HA2 -0.372 3.588 3.960 0.001 0.000 0.295 118 G HA3 -0.372 3.588 3.960 0.001 0.000 0.295 118 G C 0.997 175.854 174.900 -0.072 0.000 1.240 118 G CA 0.572 45.658 45.100 -0.024 0.000 0.985 118 G HN 0.876 nan 8.290 nan 0.000 0.555 119 A N -0.062 122.662 122.820 -0.159 0.000 2.019 119 A HA 0.422 4.742 4.320 0.001 0.000 0.219 119 A C 3.057 180.509 177.584 -0.221 0.000 1.164 119 A CA 2.384 54.276 52.037 -0.242 0.000 0.644 119 A CB -1.107 17.553 19.000 -0.567 0.000 0.805 119 A HN 2.972 nan 8.150 nan 0.000 0.449 120 G N -0.895 107.783 108.800 -0.203 0.000 2.574 120 G HA2 -0.274 3.686 3.960 0.001 0.000 0.286 120 G HA3 -0.274 3.686 3.960 0.001 0.000 0.286 120 G C 0.351 175.203 174.900 -0.079 0.000 1.212 120 G CA 0.237 45.272 45.100 -0.108 0.000 0.979 120 G HN 1.104 nan 8.290 nan 0.000 0.557 121 S N 0.979 116.660 115.700 -0.033 0.000 2.537 121 S HA 0.383 4.854 4.470 0.001 0.000 0.286 121 S C 0.582 175.197 174.600 0.024 0.000 1.299 121 S CA -0.109 58.095 58.200 0.007 0.000 1.067 121 S CB 0.533 63.726 63.200 -0.011 0.000 0.864 121 S HN 0.576 nan 8.310 nan 0.000 0.494 122 I N 3.080 123.719 120.570 0.115 0.000 2.297 122 I HA 0.319 4.489 4.170 0.001 0.000 0.291 122 I C 0.814 176.979 176.117 0.081 0.000 1.033 122 I CA -0.870 60.514 61.300 0.139 0.000 1.253 122 I CB -0.138 38.064 38.000 0.338 0.000 1.396 122 I HN 0.636 nan 8.210 nan 0.000 0.476 123 A N 9.293 132.127 122.820 0.023 0.000 2.366 123 A HA 0.503 4.823 4.320 0.001 0.000 0.249 123 A C -2.240 175.327 177.584 -0.028 0.000 1.084 123 A CA -1.033 50.995 52.037 -0.015 0.000 0.794 123 A CB -0.529 18.459 19.000 -0.020 0.000 1.034 123 A HN 0.489 nan 8.150 nan 0.000 0.491 124 P HA 0.202 nan 4.420 nan 0.000 0.261 124 P C 0.984 178.255 177.300 -0.048 0.000 1.183 124 P CA 2.089 65.155 63.100 -0.057 0.000 0.761 124 P CB 0.470 32.121 31.700 -0.082 0.000 0.785 125 G N 1.771 110.541 108.800 -0.051 0.000 2.195 125 G HA2 -0.220 3.741 3.960 0.001 0.000 0.246 125 G HA3 -0.220 3.741 3.960 0.001 0.000 0.246 125 G C 0.061 174.934 174.900 -0.045 0.000 0.984 125 G CA -0.289 44.783 45.100 -0.045 0.000 0.633 125 G HN 0.571 nan 8.290 nan 0.000 0.525 126 Q N 0.056 119.827 119.800 -0.048 0.000 2.204 126 Q HA 0.739 5.080 4.340 0.001 0.000 0.254 126 Q C -0.599 175.372 176.000 -0.049 0.000 0.981 126 Q CA -0.354 55.433 55.803 -0.027 0.000 0.897 126 Q CB 1.910 30.650 28.738 0.002 0.000 1.273 126 Q HN 0.218 nan 8.270 nan 0.000 0.464 127 S N 0.423 116.127 115.700 0.008 0.000 2.570 127 S HA 0.753 5.223 4.470 0.001 0.000 0.286 127 S C -1.578 173.125 174.600 0.172 0.000 1.099 127 S CA -0.597 57.622 58.200 0.032 0.000 0.913 127 S CB 1.191 64.398 63.200 0.012 0.000 1.085 127 S HN 0.500 nan 8.310 nan 0.000 0.480 128 F N 1.067 121.030 119.950 0.022 0.000 2.615 128 F HA 0.439 4.966 4.527 0.001 0.000 0.312 128 F C -0.894 174.853 175.800 -0.089 0.000 1.119 128 F CA -0.193 57.769 58.000 -0.063 0.000 0.979 128 F CB 1.569 40.477 39.000 -0.154 0.000 1.266 128 F HN 0.454 nan 8.300 nan 0.000 0.444 129 T N 5.473 119.526 114.554 -0.834 0.000 2.738 129 T HA 0.324 4.675 4.350 0.001 0.000 0.298 129 T C -0.952 173.241 174.700 -0.846 0.000 0.962 129 T CA -0.065 61.668 62.100 -0.612 0.000 0.972 129 T CB -0.160 68.478 68.868 -0.384 0.000 0.928 129 T HN 0.311 nan 8.240 nan 0.000 0.474 130 Y N 2.442 122.606 120.300 -0.227 0.000 2.377 130 Y HA 0.326 4.876 4.550 0.001 0.000 0.330 130 Y C 1.152 176.771 175.900 -0.467 0.000 1.108 130 Y CA -0.423 57.599 58.100 -0.129 0.000 1.308 130 Y CB 0.563 39.047 38.460 0.040 0.000 1.216 130 Y HN 0.555 nan 8.280 nan 0.000 0.518 131 E N 4.728 124.773 120.200 -0.259 0.000 2.256 131 E HA 0.612 4.962 4.350 0.001 0.000 0.268 131 E C -1.410 175.037 176.600 -0.254 0.000 0.877 131 E CA -0.754 55.399 56.400 -0.413 0.000 0.757 131 E CB 1.984 31.546 29.700 -0.231 0.000 1.183 131 E HN 0.471 nan 8.360 nan 0.000 0.418 132 F N -1.464 118.435 119.950 -0.085 0.000 2.858 132 F HA 0.428 4.956 4.527 0.001 0.000 0.319 132 F C -1.205 174.581 175.800 -0.024 0.000 1.166 132 F CA -1.387 56.589 58.000 -0.040 0.000 0.899 132 F CB 0.596 39.578 39.000 -0.030 0.000 1.332 132 F HN 0.074 nan 8.300 nan 0.000 0.461 133 D N 0.798 121.378 120.400 0.300 0.000 2.253 133 D HA 0.499 5.139 4.640 0.001 0.000 0.249 133 D C -0.277 176.210 176.300 0.312 0.000 1.049 133 D CA -0.159 53.968 54.000 0.212 0.000 0.929 133 D CB 1.873 42.748 40.800 0.125 0.000 1.176 133 D HN 0.901 nan 8.370 nan 0.000 0.437 134 A N 1.655 124.627 122.820 0.254 0.000 2.797 134 A HA 0.465 4.785 4.320 0.001 0.000 0.296 134 A C -0.226 177.442 177.584 0.139 0.000 1.580 134 A CA 0.056 52.258 52.037 0.275 0.000 1.277 134 A CB -0.601 18.521 19.000 0.204 0.000 1.101 134 A HN 0.415 nan 8.150 nan 0.000 0.562 135 T N 3.063 117.681 114.554 0.107 0.000 2.932 135 T HA 0.598 4.949 4.350 0.001 0.000 0.318 135 T C -3.085 171.569 174.700 -0.077 0.000 1.265 135 T CA -0.952 61.164 62.100 0.027 0.000 1.036 135 T CB 2.092 70.974 68.868 0.024 0.000 1.209 135 T HN 0.398 nan 8.240 nan 0.000 0.484 136 P HA 0.389 nan 4.420 nan 0.000 0.276 136 P C -0.183 177.145 177.300 0.047 0.000 1.261 136 P CA -0.790 62.276 63.100 -0.056 0.000 0.800 136 P CB 0.371 31.976 31.700 -0.158 0.000 1.066 137 F N -0.809 119.148 119.950 0.011 0.000 2.553 137 F HA 0.527 5.054 4.527 0.001 0.000 0.356 137 F C 0.573 176.346 175.800 -0.044 0.000 1.142 137 F CA 0.416 58.390 58.000 -0.043 0.000 1.322 137 F CB -0.497 38.454 39.000 -0.081 0.000 1.126 137 F HN 0.762 nan 8.300 nan 0.000 0.599 138 G N 1.658 110.452 108.800 -0.010 0.000 2.362 138 G HA2 0.323 4.283 3.960 0.001 0.000 0.288 138 G HA3 0.323 4.283 3.960 0.001 0.000 0.288 138 G C -1.531 172.970 174.900 -0.665 0.000 1.305 138 G CA -0.641 44.267 45.100 -0.321 0.000 0.910 138 G HN 0.817 nan 8.290 nan 0.000 0.518 139 T N 1.758 115.930 114.554 -0.636 0.000 2.756 139 T HA 0.726 5.077 4.350 0.001 0.000 0.290 139 T C -0.366 174.013 174.700 -0.536 0.000 0.985 139 T CA -0.371 61.472 62.100 -0.428 0.000 0.955 139 T CB 0.634 69.488 68.868 -0.023 0.000 0.930 139 T HN 0.539 nan 8.240 nan 0.000 0.451 140 H N 1.962 120.989 119.070 -0.073 0.000 3.196 140 H HA 0.840 5.396 4.556 0.001 0.000 0.303 140 H C -0.182 175.199 175.328 0.087 0.000 1.605 140 H CA -0.909 55.145 56.048 0.009 0.000 1.351 140 H CB 1.328 31.102 29.762 0.019 0.000 1.860 140 H HN 0.567 nan 8.280 nan 0.000 0.697 141 L N -1.491 119.914 121.223 0.303 0.000 2.720 141 L HA 0.626 4.967 4.340 0.001 0.000 0.261 141 L C -1.785 175.155 176.870 0.117 0.000 1.046 141 L CA -1.280 53.624 54.840 0.107 0.000 0.886 141 L CB 2.232 44.215 42.059 -0.127 0.000 1.493 141 L HN 0.600 nan 8.230 nan 0.000 0.407 142 Y N -1.062 119.141 120.300 -0.162 0.000 2.562 142 Y HA 0.933 5.483 4.550 0.001 0.000 0.345 142 Y C -0.810 174.985 175.900 -0.175 0.000 1.045 142 Y CA -0.671 57.124 58.100 -0.508 0.000 1.028 142 Y CB 1.329 38.954 38.460 -1.392 0.000 1.297 142 Y HN 0.997 nan 8.280 nan 0.000 0.463 143 H N -0.631 118.440 119.070 0.002 0.000 2.967 143 H HA 0.494 5.051 4.556 0.001 0.000 0.318 143 H C -1.472 174.001 175.328 0.242 0.000 1.375 143 H CA -1.548 54.602 56.048 0.170 0.000 1.132 143 H CB 0.743 30.600 29.762 0.159 0.000 1.848 143 H HN 1.129 nan 8.280 nan 0.000 0.524 144 C N 1.470 121.049 119.300 0.465 0.000 2.652 144 C HA 0.185 4.646 4.460 0.001 0.000 0.412 144 C C 0.756 175.978 174.990 0.388 0.000 1.294 144 C CA 0.156 59.397 59.018 0.372 0.000 2.127 144 C CB -0.629 27.333 27.740 0.370 0.000 2.691 144 C HN 0.999 nan 8.230 nan 0.000 0.615 145 H N 2.045 121.221 119.070 0.176 0.000 2.567 145 H HA 0.250 4.806 4.556 0.001 0.000 0.267 145 H C 0.201 175.530 175.328 0.002 0.000 1.148 145 H CA -0.025 56.084 56.048 0.102 0.000 1.031 145 H CB 0.166 29.920 29.762 -0.013 0.000 1.691 145 H HN 0.794 nan 8.280 nan 0.000 0.588 146 Q N 0.915 120.719 119.800 0.007 0.000 2.352 146 Q HA 0.157 4.498 4.340 0.001 0.000 0.260 146 Q C -0.440 175.382 176.000 -0.297 0.000 0.976 146 Q CA 0.061 55.716 55.803 -0.247 0.000 0.881 146 Q CB 0.827 29.205 28.738 -0.600 0.000 1.235 146 Q HN 0.118 nan 8.270 nan 0.000 0.419 147 S N 5.367 120.979 115.700 -0.147 0.000 2.562 147 S HA 0.453 4.923 4.470 0.001 0.000 0.275 147 S C -2.300 172.327 174.600 0.045 0.000 1.281 147 S CA -1.081 57.106 58.200 -0.022 0.000 1.045 147 S CB 0.710 63.923 63.200 0.022 0.000 0.962 147 S HN 0.632 nan 8.310 nan 0.000 0.503 148 P HA 0.118 nan 4.420 nan 0.000 0.271 148 P C 0.743 178.176 177.300 0.222 0.000 1.226 148 P CA -0.435 62.771 63.100 0.178 0.000 0.765 148 P CB 0.520 32.328 31.700 0.180 0.000 0.835 149 L N 3.002 124.279 121.223 0.090 0.000 2.042 149 L HA -0.228 4.112 4.340 0.001 0.000 0.210 149 L C 2.374 179.272 176.870 0.046 0.000 1.076 149 L CA 2.566 57.423 54.840 0.029 0.000 0.749 149 L CB -1.605 40.403 42.059 -0.085 0.000 0.893 149 L HN 0.424 nan 8.230 nan 0.000 0.432 150 A N 0.752 123.579 122.820 0.013 0.000 1.845 150 A HA -0.136 4.184 4.320 0.001 0.000 0.215 150 A C -0.022 177.548 177.584 -0.023 0.000 1.195 150 A CA 1.847 53.828 52.037 -0.093 0.000 0.616 150 A CB -1.950 16.991 19.000 -0.098 0.000 0.832 150 A HN 0.367 nan 8.150 nan 0.000 0.443 151 P HA -0.168 nan 4.420 nan 0.000 0.218 151 P C 1.004 178.307 177.300 0.004 0.000 1.149 151 P CA 1.354 64.440 63.100 -0.024 0.000 0.817 151 P CB -0.421 31.220 31.700 -0.099 0.000 0.785 152 H N -0.608 118.611 119.070 0.248 0.000 2.423 152 H HA 0.042 4.598 4.556 0.001 0.000 0.297 152 H C 2.152 177.634 175.328 0.257 0.000 1.075 152 H CA 1.019 57.319 56.048 0.420 0.000 1.342 152 H CB -0.088 29.888 29.762 0.357 0.000 1.395 152 H HN 0.199 nan 8.280 nan 0.000 0.530 153 I N 0.070 120.770 120.570 0.216 0.000 2.429 153 I HA -0.084 4.086 4.170 0.001 0.000 0.247 153 I C 2.767 178.991 176.117 0.177 0.000 1.099 153 I CA 0.697 62.090 61.300 0.155 0.000 1.422 153 I CB -0.205 37.758 38.000 -0.062 0.000 1.112 153 I HN 0.066 nan 8.210 nan 0.000 0.430 154 A N 0.719 123.570 122.820 0.051 0.000 2.019 154 A HA -0.150 4.170 4.320 0.001 0.000 0.219 154 A C 2.136 179.825 177.584 0.175 0.000 1.164 154 A CA 1.291 53.368 52.037 0.067 0.000 0.644 154 A CB -0.333 18.690 19.000 0.038 0.000 0.805 154 A HN 0.227 nan 8.150 nan 0.000 0.449 155 K N -1.342 119.095 120.400 0.061 0.000 2.439 155 K HA 0.036 4.357 4.320 0.001 0.000 0.197 155 K C 1.135 177.816 176.600 0.136 0.000 1.041 155 K CA 0.884 57.168 56.287 -0.004 0.000 0.970 155 K CB 0.026 32.100 32.500 -0.711 0.000 0.773 155 K HN 0.716 nan 8.250 nan 0.000 0.479 156 G N 0.558 109.352 108.800 -0.010 0.000 2.370 156 G HA2 -0.140 3.821 3.960 0.001 0.000 0.174 156 G HA3 -0.140 3.821 3.960 0.001 0.000 0.174 156 G C 0.002 174.393 174.900 -0.848 0.000 1.002 156 G CA -0.619 44.229 45.100 -0.419 0.000 0.730 156 G HN 0.136 nan 8.290 nan 0.000 0.497 157 L N 2.288 123.238 121.223 -0.456 0.000 2.384 157 L HA 0.530 4.871 4.340 0.001 0.000 0.258 157 L C 0.145 176.991 176.870 -0.040 0.000 1.266 157 L CA -0.554 53.995 54.840 -0.486 0.000 1.162 157 L CB -0.865 40.952 42.059 -0.402 0.000 1.375 157 L HN 0.396 nan 8.230 nan 0.000 0.420 158 Y N -0.521 119.838 120.300 0.099 0.000 2.624 158 Y HA 0.886 5.437 4.550 0.001 0.000 0.334 158 Y C -0.164 175.505 175.900 -0.386 0.000 1.155 158 Y CA -1.453 56.584 58.100 -0.105 0.000 1.046 158 Y CB 1.214 39.590 38.460 -0.140 0.000 1.316 158 Y HN 0.137 nan 8.280 nan 0.000 0.457 159 G N -0.598 107.731 108.800 -0.785 0.000 2.608 159 G HA2 0.554 4.515 3.960 0.001 0.000 0.291 159 G HA3 0.554 4.515 3.960 0.001 0.000 0.291 159 G C -1.170 173.390 174.900 -0.566 0.000 1.425 159 G CA -0.380 44.320 45.100 -0.666 0.000 0.787 159 G HN 1.103 nan 8.290 nan 0.000 0.484 160 G N -1.384 107.345 108.800 -0.118 0.000 2.448 160 G HA2 0.582 4.542 3.960 0.001 0.000 0.285 160 G HA3 0.582 4.542 3.960 0.001 0.000 0.285 160 G C -1.349 173.746 174.900 0.326 0.000 1.176 160 G CA -0.370 44.768 45.100 0.062 0.000 0.852 160 G HN 0.998 nan 8.290 nan 0.000 0.530 161 F N 2.806 122.847 119.950 0.152 0.000 2.745 161 F HA 0.473 5.000 4.527 0.001 0.000 0.343 161 F C -1.336 174.544 175.800 0.134 0.000 1.196 161 F CA -2.252 55.876 58.000 0.213 0.000 1.021 161 F CB 1.068 40.288 39.000 0.367 0.000 1.297 161 F HN 0.169 nan 8.300 nan 0.000 0.486 162 I N 7.066 127.617 120.570 -0.033 0.000 2.339 162 I HA 0.412 4.582 4.170 0.001 0.000 0.290 162 I C -0.593 175.230 176.117 -0.489 0.000 0.994 162 I CA -0.978 60.152 61.300 -0.283 0.000 1.191 162 I CB 1.372 39.293 38.000 -0.131 0.000 1.343 162 I HN 0.264 nan 8.210 nan 0.000 0.458 163 V N 5.693 125.299 119.914 -0.514 0.000 2.326 163 V HA 0.248 4.368 4.120 0.001 0.000 0.281 163 V C 0.232 176.139 176.094 -0.310 0.000 1.015 163 V CA -0.815 61.224 62.300 -0.437 0.000 0.823 163 V CB 1.536 33.191 31.823 -0.279 0.000 1.009 163 V HN 0.694 nan 8.190 nan 0.000 0.436 164 E N 8.349 128.266 120.200 -0.470 0.000 2.324 164 E HA 0.244 4.594 4.350 0.001 0.000 0.271 164 E C -2.313 174.159 176.600 -0.215 0.000 1.028 164 E CA -1.585 54.649 56.400 -0.277 0.000 0.890 164 E CB 0.888 30.452 29.700 -0.227 0.000 1.004 164 E HN 0.395 nan 8.360 nan 0.000 0.431 165 P HA -0.062 nan 4.420 nan 0.000 0.266 165 P C -0.201 176.914 177.300 -0.309 0.000 1.195 165 P CA 0.013 62.774 63.100 -0.564 0.000 0.768 165 P CB 1.019 32.000 31.700 -1.199 0.000 0.838 166 K N 2.391 122.660 120.400 -0.218 0.000 2.063 166 K HA -0.134 4.187 4.320 0.001 0.000 0.208 166 K C 0.262 176.782 176.600 -0.135 0.000 1.048 166 K CA 1.706 57.919 56.287 -0.122 0.000 0.928 166 K CB 0.077 32.537 32.500 -0.066 0.000 0.713 166 K HN 0.511 nan 8.250 nan 0.000 0.442 167 E N -2.689 117.394 120.200 -0.195 0.000 2.290 167 E HA 0.486 4.836 4.350 0.001 0.000 0.274 167 E C -0.521 175.948 176.600 -0.217 0.000 0.889 167 E CA 0.042 56.347 56.400 -0.159 0.000 0.760 167 E CB 2.023 31.665 29.700 -0.097 0.000 1.206 167 E HN 0.236 nan 8.360 nan 0.000 0.419 168 G N 2.998 111.696 108.800 -0.171 0.000 2.227 168 G HA2 -0.193 3.768 3.960 0.001 0.000 0.168 168 G HA3 -0.193 3.768 3.960 0.001 0.000 0.168 168 G C -0.023 174.786 174.900 -0.152 0.000 1.006 168 G CA -0.609 44.400 45.100 -0.152 0.000 0.684 168 G HN 0.356 nan 8.290 nan 0.000 0.489 169 R N 1.487 121.885 120.500 -0.169 0.000 2.275 169 R HA 0.509 4.850 4.340 0.001 0.000 0.326 169 R C -2.250 173.990 176.300 -0.099 0.000 0.973 169 R CA -1.489 54.520 56.100 -0.152 0.000 0.854 169 R CB 0.919 31.106 30.300 -0.188 0.000 1.156 169 R HN 0.062 nan 8.270 nan 0.000 0.487 170 P HA 0.035 nan 4.420 nan 0.000 0.265 170 P C -2.470 174.803 177.300 -0.045 0.000 1.187 170 P CA -0.773 62.295 63.100 -0.053 0.000 0.766 170 P CB 0.134 31.808 31.700 -0.043 0.000 0.820 171 P HA 0.177 nan 4.420 nan 0.000 0.271 171 P C -0.852 176.440 177.300 -0.013 0.000 1.220 171 P CA -0.135 62.953 63.100 -0.021 0.000 0.768 171 P CB 0.689 32.380 31.700 -0.015 0.000 0.848 172 A N 3.009 125.822 122.820 -0.013 0.000 2.316 172 A HA 0.228 4.548 4.320 0.001 0.000 0.284 172 A C 1.075 178.669 177.584 0.017 0.000 1.115 172 A CA -0.456 51.584 52.037 0.004 0.000 0.812 172 A CB 0.176 19.176 19.000 0.001 0.000 1.064 172 A HN 0.507 nan 8.150 nan 0.000 0.489 173 D N -0.185 120.238 120.400 0.037 0.000 2.234 173 D HA 0.003 4.643 4.640 0.001 0.000 0.205 173 D C -0.476 175.860 176.300 0.060 0.000 0.962 173 D CA 1.362 55.390 54.000 0.047 0.000 0.855 173 D CB 0.392 41.229 40.800 0.062 0.000 0.951 173 D HN 0.564 nan 8.370 nan 0.000 0.500 174 D N 0.450 120.894 120.400 0.074 0.000 2.478 174 D HA 0.128 4.768 4.640 0.001 0.000 0.240 174 D C -1.403 174.965 176.300 0.113 0.000 1.364 174 D CA -0.299 53.761 54.000 0.100 0.000 0.987 174 D CB 1.167 42.042 40.800 0.124 0.000 1.328 174 D HN -0.186 nan 8.370 nan 0.000 0.584 175 E N 3.361 123.633 120.200 0.120 0.000 2.179 175 E HA 0.678 5.028 4.350 0.001 0.000 0.275 175 E C -0.431 176.390 176.600 0.369 0.000 0.945 175 E CA -0.605 55.890 56.400 0.158 0.000 0.792 175 E CB 1.150 30.856 29.700 0.009 0.000 1.125 175 E HN 0.525 nan 8.360 nan 0.000 0.397 176 M N 1.711 121.575 119.600 0.440 0.000 2.683 176 M HA 0.590 5.071 4.480 0.001 0.000 0.274 176 M C -1.668 174.910 176.300 0.462 0.000 1.272 176 M CA -1.192 54.374 55.300 0.444 0.000 0.833 176 M CB 1.927 34.656 32.600 0.214 0.000 1.708 176 M HN 0.276 nan 8.290 nan 0.000 0.463 177 V N 2.086 122.115 119.914 0.192 0.000 2.656 177 V HA 0.729 4.849 4.120 0.001 0.000 0.307 177 V C -1.423 174.686 176.094 0.026 0.000 1.051 177 V CA -0.588 61.782 62.300 0.116 0.000 0.893 177 V CB 2.253 34.043 31.823 -0.055 0.000 0.999 177 V HN 0.956 nan 8.190 nan 0.000 0.426 178 M N 6.797 126.411 119.600 0.023 0.000 2.106 178 M HA 0.491 4.971 4.480 0.001 0.000 0.288 178 M C -1.352 174.913 176.300 -0.059 0.000 0.941 178 M CA -0.609 54.678 55.300 -0.021 0.000 0.934 178 M CB 1.964 34.561 32.600 -0.005 0.000 1.551 178 M HN 0.395 nan 8.290 nan 0.000 0.437 179 V N 4.702 124.564 119.914 -0.088 0.000 2.347 179 V HA 0.445 4.566 4.120 0.001 0.000 0.280 179 V C 0.035 175.983 176.094 -0.243 0.000 1.021 179 V CA -0.381 61.833 62.300 -0.143 0.000 0.847 179 V CB 1.433 33.194 31.823 -0.104 0.000 0.990 179 V HN 0.868 nan 8.190 nan 0.000 0.444 180 M N 6.473 125.892 119.600 -0.301 0.000 2.108 180 M HA 0.449 4.930 4.480 0.001 0.000 0.354 180 M C -0.066 175.997 176.300 -0.395 0.000 1.229 180 M CA -0.136 54.911 55.300 -0.422 0.000 1.081 180 M CB 0.962 33.349 32.600 -0.355 0.000 1.606 180 M HN 0.866 nan 8.290 nan 0.000 0.467 181 N N 1.839 120.288 118.700 -0.418 0.000 3.102 181 N HA 0.837 5.577 4.740 0.001 0.000 0.299 181 N C -1.116 174.107 175.510 -0.478 0.000 1.482 181 N CA -0.776 51.978 53.050 -0.493 0.000 0.785 181 N CB 1.325 39.466 38.487 -0.576 0.000 1.680 181 N HN 0.621 nan 8.380 nan 0.000 0.594 182 G N -1.803 106.617 108.800 -0.632 0.000 2.660 182 G HA2 0.597 4.557 3.960 0.001 0.000 0.294 182 G HA3 0.597 4.557 3.960 0.001 0.000 0.294 182 G C -2.137 172.259 174.900 -0.840 0.000 1.369 182 G CA -0.477 44.194 45.100 -0.716 0.000 0.912 182 G HN 0.354 nan 8.290 nan 0.000 0.479 183 Y N 0.635 120.689 120.300 -0.409 0.000 2.326 183 Y HA 0.399 4.949 4.550 0.001 0.000 0.331 183 Y C 0.147 175.958 175.900 -0.148 0.000 0.962 183 Y CA -1.367 56.515 58.100 -0.364 0.000 1.167 183 Y CB 2.168 40.340 38.460 -0.480 0.000 1.148 183 Y HN 0.471 nan 8.280 nan 0.000 0.463 184 N N 1.823 120.619 118.700 0.161 0.000 2.558 184 N HA 0.073 4.813 4.740 0.001 0.000 0.233 184 N C 0.681 176.333 175.510 0.237 0.000 1.038 184 N CA 0.013 53.120 53.050 0.095 0.000 0.934 184 N CB 0.905 39.393 38.487 0.001 0.000 1.175 184 N HN 0.790 nan 8.380 nan 0.000 0.512 185 T N -0.948 113.720 114.554 0.191 0.000 3.037 185 T HA -0.001 4.349 4.350 0.001 0.000 0.252 185 T C 0.501 175.250 174.700 0.082 0.000 1.073 185 T CA 0.440 62.674 62.100 0.224 0.000 1.091 185 T CB -0.012 69.029 68.868 0.288 0.000 0.935 185 T HN 0.449 nan 8.240 nan 0.000 0.488 186 D N 0.341 120.755 120.400 0.022 0.000 2.501 186 D HA 0.432 5.073 4.640 0.001 0.000 0.224 186 D C 1.068 177.343 176.300 -0.042 0.000 1.202 186 D CA 0.027 54.021 54.000 -0.009 0.000 0.829 186 D CB -0.136 40.658 40.800 -0.011 0.000 1.023 186 D HN 0.627 nan 8.370 nan 0.000 0.499 187 G N -0.568 108.195 108.800 -0.061 0.000 2.741 187 G HA2 0.323 4.283 3.960 0.001 0.000 0.222 187 G HA3 0.323 4.283 3.960 0.001 0.000 0.222 187 G C 0.566 175.389 174.900 -0.129 0.000 1.364 187 G CA 0.001 45.050 45.100 -0.085 0.000 0.866 187 G HN 1.388 nan 8.290 nan 0.000 0.555 188 G N -0.964 107.765 108.800 -0.120 0.000 2.642 188 G HA2 0.288 4.248 3.960 0.001 0.000 0.231 188 G HA3 0.288 4.248 3.960 0.001 0.000 0.231 188 G C 0.334 175.075 174.900 -0.265 0.000 1.338 188 G CA 0.967 45.983 45.100 -0.140 0.000 0.883 188 G HN 2.510 nan 8.290 nan 0.000 0.570 189 D N 0.442 120.686 120.400 -0.261 0.000 2.559 189 D HA 0.314 4.954 4.640 0.001 0.000 0.234 189 D C -0.004 176.032 176.300 -0.440 0.000 1.226 189 D CA 0.673 54.456 54.000 -0.360 0.000 0.830 189 D CB -0.078 40.685 40.800 -0.061 0.000 1.028 189 D HN 0.697 nan 8.370 nan 0.000 0.492 190 D N -0.897 119.229 120.400 -0.457 0.000 2.601 190 D HA 0.316 4.956 4.640 0.001 0.000 0.230 190 D C -0.745 175.378 176.300 -0.294 0.000 1.106 190 D CA -0.708 53.134 54.000 -0.262 0.000 0.873 190 D CB 0.430 41.162 40.800 -0.113 0.000 1.515 190 D HN -0.141 nan 8.370 nan 0.000 0.468 191 N N 0.093 118.684 118.700 -0.183 0.000 2.509 191 N HA 0.292 5.033 4.740 0.001 0.000 0.287 191 N C 0.116 175.462 175.510 -0.273 0.000 1.121 191 N CA -0.422 52.459 53.050 -0.282 0.000 0.977 191 N CB 1.512 39.666 38.487 -0.555 0.000 1.167 191 N HN 0.391 nan 8.380 nan 0.000 0.476 192 E N 0.283 120.296 120.200 -0.312 0.000 2.372 192 E HA 0.262 4.613 4.350 0.001 0.000 0.201 192 E C -0.840 175.273 176.600 -0.812 0.000 0.938 192 E CA 0.554 56.678 56.400 -0.460 0.000 0.944 192 E CB 0.435 29.900 29.700 -0.392 0.000 0.937 192 E HN 0.394 nan 8.360 nan 0.000 0.495 193 F N -1.258 118.566 119.950 -0.211 0.000 2.629 193 F HA 0.539 5.067 4.527 0.001 0.000 0.316 193 F C -0.845 174.676 175.800 -0.466 0.000 1.081 193 F CA -1.163 56.752 58.000 -0.142 0.000 0.954 193 F CB 1.371 40.364 39.000 -0.011 0.000 1.337 193 F HN -0.278 nan 8.300 nan 0.000 0.474 194 Y N -0.112 120.276 120.300 0.146 0.000 2.553 194 Y HA 0.639 5.189 4.550 0.001 0.000 0.347 194 Y C -0.198 175.685 175.900 -0.028 0.000 1.019 194 Y CA -0.905 57.179 58.100 -0.026 0.000 1.032 194 Y CB 2.501 40.954 38.460 -0.012 0.000 1.284 194 Y HN 0.596 nan 8.280 nan 0.000 0.466 195 S N 0.346 116.046 115.700 -0.000 0.000 2.596 195 S HA 0.720 5.190 4.470 0.001 0.000 0.270 195 S C -2.165 172.261 174.600 -0.291 0.000 1.155 195 S CA -0.821 57.344 58.200 -0.059 0.000 0.827 195 S CB 1.552 64.769 63.200 0.029 0.000 1.130 195 S HN 0.813 nan 8.310 nan 0.000 0.467 196 V N 2.398 122.174 119.914 -0.230 0.000 2.384 196 V HA 0.570 4.691 4.120 0.001 0.000 0.287 196 V C -0.312 175.822 176.094 0.067 0.000 1.020 196 V CA -0.192 61.956 62.300 -0.254 0.000 0.850 196 V CB 0.349 31.932 31.823 -0.400 0.000 0.987 196 V HN 1.081 nan 8.190 nan 0.000 0.436 197 N N 4.723 123.422 118.700 -0.002 0.000 2.782 197 N HA -0.172 4.569 4.740 0.001 0.000 0.251 197 N C 0.889 176.385 175.510 -0.022 0.000 1.101 197 N CA 1.999 55.075 53.050 0.044 0.000 0.764 197 N CB -1.438 37.160 38.487 0.186 0.000 1.122 197 N HN 1.704 nan 8.380 nan 0.000 0.561 198 G N -1.792 106.991 108.800 -0.029 0.000 2.481 198 G HA2 -0.186 3.774 3.960 0.001 0.000 0.200 198 G HA3 -0.186 3.774 3.960 0.001 0.000 0.200 198 G C -0.328 174.568 174.900 -0.008 0.000 1.012 198 G CA 0.061 45.146 45.100 -0.025 0.000 0.676 198 G HN 0.273 nan 8.290 nan 0.000 0.488 199 L N 1.953 123.137 121.223 -0.065 0.000 2.372 199 L HA 0.452 4.793 4.340 0.001 0.000 0.274 199 L C -2.532 174.329 176.870 -0.014 0.000 0.988 199 L CA -2.135 52.658 54.840 -0.079 0.000 0.833 199 L CB 2.349 44.338 42.059 -0.116 0.000 1.236 199 L HN -0.131 nan 8.230 nan 0.000 0.410 200 P HA -0.006 nan 4.420 nan 0.000 0.261 200 P C -0.160 177.146 177.300 0.010 0.000 1.173 200 P CA 0.350 63.376 63.100 -0.124 0.000 0.760 200 P CB 0.043 31.659 31.700 -0.139 0.000 0.783 201 F N -0.529 119.500 119.950 0.131 0.000 2.973 201 F HA -0.286 4.242 4.527 0.001 0.000 0.299 201 F C 1.710 177.553 175.800 0.072 0.000 0.737 201 F CA 1.360 59.412 58.000 0.087 0.000 1.151 201 F CB -2.769 36.264 39.000 0.056 0.000 1.440 201 F HN 0.532 nan 8.300 nan 0.000 0.367 202 H N -0.439 118.675 119.070 0.074 0.000 2.353 202 H HA -0.166 4.390 4.556 0.001 0.000 0.298 202 H C 1.799 177.099 175.328 -0.047 0.000 1.103 202 H CA 2.538 58.549 56.048 -0.062 0.000 1.293 202 H CB -0.323 29.220 29.762 -0.366 0.000 1.372 202 H HN 0.268 nan 8.280 nan 0.000 0.501 203 F N -0.556 119.511 119.950 0.194 0.000 2.811 203 F HA -0.005 4.522 4.527 0.001 0.000 0.301 203 F C 1.875 177.750 175.800 0.124 0.000 1.151 203 F CA 0.071 58.163 58.000 0.154 0.000 1.412 203 F CB -0.073 39.086 39.000 0.264 0.000 1.113 203 F HN 0.254 nan 8.300 nan 0.000 0.579 204 M N -0.498 119.227 119.600 0.208 0.000 2.193 204 M HA -0.109 4.372 4.480 0.001 0.000 0.265 204 M C 1.443 177.831 176.300 0.147 0.000 1.071 204 M CA 1.402 56.837 55.300 0.226 0.000 1.140 204 M CB -0.783 31.906 32.600 0.148 0.000 1.369 204 M HN 0.035 nan 8.290 nan 0.000 0.423 205 D N -0.764 119.596 120.400 -0.067 0.000 2.249 205 D HA 0.045 4.685 4.640 0.001 0.000 0.205 205 D C -0.090 175.743 176.300 -0.779 0.000 0.962 205 D CA 0.787 54.536 54.000 -0.417 0.000 0.860 205 D CB 0.237 40.740 40.800 -0.495 0.000 0.955 205 D HN 0.227 nan 8.370 nan 0.000 0.505 206 F N 0.738 120.587 119.950 -0.169 0.000 2.550 206 F HA 0.337 4.864 4.527 0.001 0.000 0.348 206 F C -2.339 173.522 175.800 0.102 0.000 1.219 206 F CA -2.299 55.619 58.000 -0.136 0.000 1.203 206 F CB 1.425 40.182 39.000 -0.406 0.000 1.436 206 F HN -0.341 nan 8.300 nan 0.000 0.541 207 P HA -0.012 nan 4.420 nan 0.000 0.268 207 P C -0.170 177.319 177.300 0.315 0.000 1.208 207 P CA -0.066 63.242 63.100 0.348 0.000 0.777 207 P CB 0.759 32.608 31.700 0.249 0.000 0.875 208 V N 3.715 123.738 119.914 0.182 0.000 2.421 208 V HA -0.003 4.117 4.120 0.001 0.000 0.271 208 V C 0.857 176.998 176.094 0.078 0.000 1.031 208 V CA 0.334 62.632 62.300 -0.003 0.000 1.032 208 V CB -0.747 30.733 31.823 -0.571 0.000 1.009 208 V HN 0.414 nan 8.190 nan 0.000 0.477 209 K N 4.728 125.204 120.400 0.126 0.000 2.312 209 K HA 0.538 4.859 4.320 0.001 0.000 0.287 209 K C -0.278 176.385 176.600 0.105 0.000 1.062 209 K CA -0.245 56.110 56.287 0.114 0.000 0.934 209 K CB 1.350 33.917 32.500 0.112 0.000 1.027 209 K HN 0.657 nan 8.250 nan 0.000 0.478 210 V N -0.416 119.538 119.914 0.066 0.000 3.141 210 V HA 0.534 4.654 4.120 0.001 0.000 0.312 210 V C -0.926 175.175 176.094 0.012 0.000 1.157 210 V CA -1.289 61.036 62.300 0.041 0.000 1.041 210 V CB 1.884 33.697 31.823 -0.016 0.000 1.071 210 V HN 0.573 nan 8.190 nan 0.000 0.441 211 K N 1.277 121.703 120.400 0.043 0.000 2.182 211 K HA 0.424 4.744 4.320 0.001 0.000 0.262 211 K C -0.407 176.219 176.600 0.043 0.000 0.957 211 K CA -0.534 55.782 56.287 0.047 0.000 0.842 211 K CB 1.841 34.382 32.500 0.069 0.000 1.099 211 K HN 0.859 nan 8.250 nan 0.000 0.438 212 Q N 2.775 122.575 119.800 -0.000 0.000 2.304 212 Q HA -0.181 4.160 4.340 0.001 0.000 0.315 212 Q C -0.364 175.585 176.000 -0.085 0.000 1.075 212 Q CA 1.035 56.762 55.803 -0.127 0.000 0.988 212 Q CB 0.128 28.734 28.738 -0.221 0.000 1.146 212 Q HN 0.746 nan 8.270 nan 0.000 0.383 213 H N 0.308 119.425 119.070 0.079 0.000 4.123 213 H HA -0.171 4.386 4.556 0.001 0.000 0.146 213 H C -0.606 174.756 175.328 0.057 0.000 0.800 213 H CA 1.413 57.487 56.048 0.043 0.000 1.256 213 H CB -0.763 29.011 29.762 0.021 0.000 0.848 213 H HN 0.701 nan 8.280 nan 0.000 0.462 214 E N 1.116 121.416 120.200 0.166 0.000 2.383 214 E HA 0.209 4.560 4.350 0.001 0.000 0.264 214 E C 0.384 177.057 176.600 0.123 0.000 1.050 214 E CA -0.585 55.894 56.400 0.131 0.000 0.896 214 E CB 0.936 30.705 29.700 0.116 0.000 0.982 214 E HN -0.005 nan 8.360 nan 0.000 0.424 215 L N 4.061 125.340 121.223 0.093 0.000 2.385 215 L HA 0.088 4.428 4.340 0.001 0.000 0.281 215 L C -0.931 175.989 176.870 0.084 0.000 1.106 215 L CA 0.085 54.972 54.840 0.079 0.000 0.856 215 L CB 0.535 42.627 42.059 0.055 0.000 1.186 215 L HN 0.166 nan 8.230 nan 0.000 0.453 216 V N 6.515 126.487 119.914 0.096 0.000 2.394 216 V HA 0.502 4.623 4.120 0.001 0.000 0.282 216 V C 0.159 176.285 176.094 0.053 0.000 1.031 216 V CA -0.653 61.712 62.300 0.109 0.000 0.881 216 V CB 1.413 33.351 31.823 0.192 0.000 0.982 216 V HN 0.763 nan 8.190 nan 0.000 0.451 217 R N 5.173 125.693 120.500 0.033 0.000 2.409 217 R HA 0.670 5.010 4.340 0.001 0.000 0.313 217 R C -1.465 174.792 176.300 -0.071 0.000 0.953 217 R CA -0.529 55.541 56.100 -0.051 0.000 0.849 217 R CB 1.141 31.387 30.300 -0.090 0.000 1.171 217 R HN 0.718 nan 8.270 nan 0.000 0.458 218 I N 4.247 124.730 120.570 -0.146 0.000 2.378 218 I HA 0.278 4.448 4.170 0.001 0.000 0.291 218 I C -0.103 175.865 176.117 -0.250 0.000 0.992 218 I CA -0.933 60.298 61.300 -0.115 0.000 1.154 218 I CB 1.682 39.606 38.000 -0.127 0.000 1.315 218 I HN 0.490 nan 8.210 nan 0.000 0.448 219 H N 6.662 125.765 119.070 0.055 0.000 2.761 219 H HA 0.293 4.850 4.556 0.001 0.000 0.284 219 H C -0.769 174.552 175.328 -0.011 0.000 1.105 219 H CA -0.586 55.484 56.048 0.037 0.000 1.352 219 H CB 1.617 31.453 29.762 0.123 0.000 1.423 219 H HN 0.293 nan 8.280 nan 0.000 0.464 220 L N 5.671 126.904 121.223 0.016 0.000 2.287 220 L HA 0.423 4.764 4.340 0.001 0.000 0.287 220 L C -0.864 176.011 176.870 0.009 0.000 1.022 220 L CA -0.350 54.469 54.840 -0.036 0.000 0.814 220 L CB 0.584 42.540 42.059 -0.172 0.000 1.217 220 L HN 0.438 nan 8.230 nan 0.000 0.420 221 I N 4.423 124.980 120.570 -0.021 0.000 2.466 221 I HA 0.378 4.548 4.170 0.001 0.000 0.289 221 I C -0.661 175.397 176.117 -0.098 0.000 1.026 221 I CA -0.652 60.619 61.300 -0.047 0.000 1.078 221 I CB 1.936 39.896 38.000 -0.067 0.000 1.249 221 I HN 0.556 nan 8.210 nan 0.000 0.429 222 N N 5.047 123.694 118.700 -0.088 0.000 2.437 222 N HA 0.333 5.074 4.740 0.001 0.000 0.259 222 N C 0.207 175.584 175.510 -0.222 0.000 0.983 222 N CA -0.505 52.471 53.050 -0.123 0.000 0.937 222 N CB 1.568 40.036 38.487 -0.032 0.000 1.122 222 N HN 0.470 nan 8.380 nan 0.000 0.499 223 V N 2.044 121.739 119.914 -0.365 0.000 3.427 223 V HA 0.376 4.497 4.120 0.001 0.000 0.305 223 V C 0.552 176.360 176.094 -0.477 0.000 1.412 223 V CA -0.509 61.482 62.300 -0.515 0.000 1.086 223 V CB -0.530 30.733 31.823 -0.933 0.000 0.964 223 V HN 0.464 nan 8.190 nan 0.000 0.439 224 L N 2.592 123.611 121.223 -0.341 0.000 2.628 224 L HA 0.342 4.682 4.340 0.001 0.000 0.274 224 L C 0.303 177.023 176.870 -0.252 0.000 1.209 224 L CA 0.835 55.506 54.840 -0.283 0.000 0.930 224 L CB 0.156 42.110 42.059 -0.174 0.000 1.183 224 L HN 0.574 nan 8.230 nan 0.000 0.492 225 E N 4.158 124.180 120.200 -0.295 0.000 2.283 225 E HA 0.341 4.691 4.350 0.001 0.000 0.267 225 E C -0.078 176.377 176.600 -0.242 0.000 1.045 225 E CA 0.120 56.274 56.400 -0.409 0.000 0.884 225 E CB 0.458 29.752 29.700 -0.677 0.000 1.106 225 E HN 0.521 nan 8.360 nan 0.000 0.408 226 Y N -0.713 119.554 120.300 -0.054 0.000 2.736 226 Y HA -0.340 4.211 4.550 0.001 0.000 0.480 226 Y C 0.183 176.096 175.900 0.022 0.000 1.192 226 Y CA 1.453 59.542 58.100 -0.019 0.000 2.762 226 Y CB -1.552 36.890 38.460 -0.030 0.000 1.005 226 Y HN 0.522 nan 8.280 nan 0.000 0.560 227 D N 4.074 124.587 120.400 0.189 0.000 2.351 227 D HA 0.141 4.782 4.640 0.001 0.000 0.251 227 D C -1.379 175.008 176.300 0.145 0.000 1.137 227 D CA -0.293 53.830 54.000 0.206 0.000 0.879 227 D CB 1.099 42.067 40.800 0.280 0.000 1.181 227 D HN 0.228 nan 8.370 nan 0.000 0.448 228 P HA 0.060 nan 4.420 nan 0.000 0.225 228 P C 0.457 177.820 177.300 0.104 0.000 1.156 228 P CA 0.566 63.724 63.100 0.096 0.000 0.787 228 P CB 1.168 32.919 31.700 0.084 0.000 0.802 229 I N -1.172 119.496 120.570 0.163 0.000 2.827 229 I HA 0.406 4.576 4.170 0.001 0.000 0.298 229 I C -1.353 174.935 176.117 0.286 0.000 1.235 229 I CA -0.977 60.421 61.300 0.165 0.000 1.021 229 I CB 2.469 40.535 38.000 0.111 0.000 1.259 229 I HN -0.288 nan 8.210 nan 0.000 0.427 230 N N 2.888 121.741 118.700 0.255 0.000 2.381 230 N HA 0.701 5.441 4.740 0.001 0.000 0.294 230 N C -1.398 174.290 175.510 0.296 0.000 1.216 230 N CA -0.289 52.984 53.050 0.371 0.000 0.803 230 N CB 2.229 40.906 38.487 0.316 0.000 1.372 230 N HN 0.702 nan 8.380 nan 0.000 0.500 231 S N -0.320 115.591 115.700 0.351 0.000 2.685 231 S HA 0.748 5.218 4.470 0.001 0.000 0.282 231 S C -1.434 173.403 174.600 0.396 0.000 1.159 231 S CA -0.778 57.587 58.200 0.275 0.000 0.833 231 S CB 1.772 65.053 63.200 0.134 0.000 1.151 231 S HN 0.418 nan 8.310 nan 0.000 0.485 232 F N 1.095 121.141 119.950 0.160 0.000 2.588 232 F HA 0.639 5.167 4.527 0.001 0.000 0.318 232 F C -1.234 174.657 175.800 0.151 0.000 1.155 232 F CA -0.232 57.882 58.000 0.189 0.000 0.967 232 F CB 1.696 40.856 39.000 0.267 0.000 1.236 232 F HN 1.050 nan 8.300 nan 0.000 0.455 233 H N 5.835 124.620 119.070 -0.476 0.000 2.771 233 H HA 0.665 5.222 4.556 0.001 0.000 0.361 233 H C -1.967 173.128 175.328 -0.389 0.000 1.108 233 H CA -0.848 55.034 56.048 -0.275 0.000 1.201 233 H CB 1.975 31.578 29.762 -0.264 0.000 1.681 233 H HN 0.726 nan 8.280 nan 0.000 0.534 234 I N 4.486 124.673 120.570 -0.638 0.000 2.406 234 I HA 0.265 4.435 4.170 0.001 0.000 0.290 234 I C -0.676 175.159 176.117 -0.470 0.000 0.999 234 I CA -0.152 60.938 61.300 -0.350 0.000 1.124 234 I CB 0.771 38.790 38.000 0.031 0.000 1.289 234 I HN 0.759 nan 8.210 nan 0.000 0.441 235 H N 6.083 125.011 119.070 -0.237 0.000 2.848 235 H HA 0.255 4.812 4.556 0.001 0.000 0.341 235 H C 1.122 176.576 175.328 0.211 0.000 1.060 235 H CA 0.557 56.637 56.048 0.053 0.000 1.444 235 H CB 0.741 30.679 29.762 0.294 0.000 1.446 235 H HN 1.010 nan 8.280 nan 0.000 0.583 236 G N 3.137 112.104 108.800 0.278 0.000 2.166 236 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 236 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 236 G C 0.030 174.982 174.900 0.088 0.000 0.986 236 G CA 0.250 45.514 45.100 0.275 0.000 0.683 236 G HN 0.711 nan 8.290 nan 0.000 0.527 237 N N -1.291 117.400 118.700 -0.015 0.000 2.416 237 N HA 0.729 5.470 4.740 0.001 0.000 0.276 237 N C -1.564 173.843 175.510 -0.172 0.000 1.261 237 N CA -0.437 52.542 53.050 -0.118 0.000 0.790 237 N CB 1.620 39.867 38.487 -0.399 0.000 1.554 237 N HN -0.020 nan 8.380 nan 0.000 0.481 238 F N 0.910 120.652 119.950 -0.348 0.000 2.576 238 F HA 0.585 5.113 4.527 0.001 0.000 0.313 238 F C -0.449 175.061 175.800 -0.483 0.000 1.078 238 F CA -0.751 56.882 58.000 -0.611 0.000 0.921 238 F CB 1.353 39.789 39.000 -0.939 0.000 1.232 238 F HN 0.337 nan 8.300 nan 0.000 0.459 239 F N -1.159 118.588 119.950 -0.339 0.000 2.588 239 F HA 0.668 5.195 4.527 0.001 0.000 0.314 239 F C -1.073 174.691 175.800 -0.061 0.000 1.069 239 F CA -1.335 56.587 58.000 -0.130 0.000 0.931 239 F CB 0.801 39.754 39.000 -0.079 0.000 1.260 239 F HN 0.365 nan 8.300 nan 0.000 0.465 240 H N 0.692 120.033 119.070 0.451 0.000 2.548 240 H HA 0.320 4.877 4.556 0.001 0.000 0.331 240 H C -1.509 174.048 175.328 0.381 0.000 1.093 240 H CA 0.063 56.312 56.048 0.335 0.000 1.367 240 H CB 0.922 30.799 29.762 0.192 0.000 1.455 240 H HN 0.682 nan 8.280 nan 0.000 0.519 241 Y N 3.235 123.644 120.300 0.183 0.000 2.364 241 Y HA 0.294 4.844 4.550 0.001 0.000 0.340 241 Y C -1.546 174.322 175.900 -0.054 0.000 0.975 241 Y CA -1.300 56.910 58.100 0.185 0.000 1.089 241 Y CB 0.649 39.266 38.460 0.261 0.000 1.192 241 Y HN 0.603 nan 8.280 nan 0.000 0.454 242 Y N 7.290 127.258 120.300 -0.553 0.000 2.555 242 Y HA 0.390 4.941 4.550 0.001 0.000 0.326 242 Y C -2.339 173.140 175.900 -0.701 0.000 0.984 242 Y CA -2.852 54.988 58.100 -0.433 0.000 1.298 242 Y CB 0.880 39.216 38.460 -0.206 0.000 1.094 242 Y HN 0.531 nan 8.280 nan 0.000 0.500 243 P HA -0.005 nan 4.420 nan 0.000 0.263 243 P C 0.559 177.784 177.300 -0.125 0.000 1.195 243 P CA 0.910 63.837 63.100 -0.288 0.000 0.762 243 P CB 0.671 32.364 31.700 -0.011 0.000 0.799 244 T N 1.419 115.924 114.554 -0.082 0.000 8.089 244 T HA -0.265 4.085 4.350 0.001 0.000 0.315 244 T C 1.147 175.774 174.700 -0.121 0.000 2.025 244 T CA 1.560 63.626 62.100 -0.057 0.000 3.021 244 T CB -2.245 66.624 68.868 0.002 0.000 2.356 244 T HN 0.906 nan 8.240 nan 0.000 1.220 245 G N 0.277 109.016 108.800 -0.102 0.000 2.212 245 G HA2 -0.341 3.619 3.960 0.001 0.000 0.267 245 G HA3 -0.341 3.619 3.960 0.001 0.000 0.267 245 G C 0.815 175.700 174.900 -0.025 0.000 1.002 245 G CA 1.418 46.482 45.100 -0.060 0.000 0.729 245 G HN 1.521 nan 8.290 nan 0.000 0.517 246 T N -2.886 111.606 114.554 -0.103 0.000 3.081 246 T HA 0.576 4.927 4.350 0.001 0.000 0.255 246 T C 1.044 175.613 174.700 -0.218 0.000 1.113 246 T CA 0.748 62.652 62.100 -0.326 0.000 1.082 246 T CB 0.282 68.985 68.868 -0.275 0.000 0.939 246 T HN 0.420 nan 8.240 nan 0.000 0.506 247 M N 0.443 120.090 119.600 0.077 0.000 2.602 247 M HA 0.483 4.964 4.480 0.001 0.000 0.312 247 M C 0.206 176.689 176.300 0.305 0.000 1.181 247 M CA -0.756 54.657 55.300 0.189 0.000 0.910 247 M CB 2.775 35.447 32.600 0.120 0.000 1.723 247 M HN -0.098 nan 8.290 nan 0.000 0.459 248 L N 0.376 121.757 121.223 0.264 0.000 2.558 248 L HA 0.107 4.447 4.340 0.001 0.000 0.225 248 L C 0.782 177.823 176.870 0.285 0.000 1.128 248 L CA 0.331 55.288 54.840 0.194 0.000 0.868 248 L CB -0.306 41.809 42.059 0.093 0.000 1.006 248 L HN 0.750 nan 8.230 nan 0.000 0.454 249 T N -1.922 112.788 114.554 0.259 0.000 2.797 249 T HA 0.515 4.866 4.350 0.001 0.000 0.279 249 T C -2.608 172.084 174.700 -0.014 0.000 0.991 249 T CA -2.131 60.055 62.100 0.145 0.000 0.979 249 T CB 1.979 70.879 68.868 0.053 0.000 0.943 249 T HN -0.197 nan 8.240 nan 0.000 0.444 250 P HA 0.199 nan 4.420 nan 0.000 0.274 250 P C 0.847 178.013 177.300 -0.223 0.000 1.231 250 P CA -0.507 62.164 63.100 -0.715 0.000 0.790 250 P CB 1.220 32.439 31.700 -0.802 0.000 0.951 251 S N 0.391 116.003 115.700 -0.147 0.000 2.458 251 S HA 0.074 4.545 4.470 0.001 0.000 0.223 251 S C 0.428 175.062 174.600 0.056 0.000 1.019 251 S CA 0.298 58.496 58.200 -0.004 0.000 0.937 251 S CB -0.166 63.063 63.200 0.047 0.000 0.788 251 S HN 0.576 nan 8.310 nan 0.000 0.511 252 E N -0.825 119.432 120.200 0.095 0.000 2.390 252 E HA 0.421 4.771 4.350 0.001 0.000 0.277 252 E C -2.305 174.381 176.600 0.144 0.000 0.939 252 E CA -0.761 55.710 56.400 0.118 0.000 0.769 252 E CB 1.977 31.750 29.700 0.122 0.000 1.251 252 E HN 0.322 nan 8.360 nan 0.000 0.450 253 Y N 1.422 121.670 120.300 -0.086 0.000 2.332 253 Y HA 0.519 5.070 4.550 0.001 0.000 0.326 253 Y C -0.802 175.009 175.900 -0.148 0.000 0.978 253 Y CA -0.032 57.924 58.100 -0.240 0.000 1.205 253 Y CB 1.616 39.886 38.460 -0.317 0.000 1.131 253 Y HN 0.522 nan 8.280 nan 0.000 0.462 254 T N 3.019 117.166 114.554 -0.679 0.000 2.693 254 T HA 0.247 4.598 4.350 0.001 0.000 0.304 254 T C -0.722 173.118 174.700 -1.433 0.000 1.471 254 T CA -0.098 61.584 62.100 -0.697 0.000 0.993 254 T CB 1.064 69.660 68.868 -0.453 0.000 1.554 254 T HN 0.622 nan 8.240 nan 0.000 0.496 255 D N -0.442 119.217 120.400 -1.235 0.000 2.433 255 D HA 0.265 4.905 4.640 0.001 0.000 0.211 255 D C 0.054 176.293 176.300 -0.102 0.000 1.114 255 D CA 0.044 53.473 54.000 -0.952 0.000 0.837 255 D CB 0.505 40.683 40.800 -1.036 0.000 0.984 255 D HN 0.392 nan 8.370 nan 0.000 0.505 256 T N 0.701 115.180 114.554 -0.125 0.000 2.991 256 T HA 0.606 4.957 4.350 0.001 0.000 0.303 256 T C -0.591 174.155 174.700 0.076 0.000 1.015 256 T CA -0.734 61.436 62.100 0.116 0.000 1.007 256 T CB 1.643 70.463 68.868 -0.080 0.000 1.034 256 T HN 0.216 nan 8.240 nan 0.000 0.446 257 I N -0.152 120.531 120.570 0.189 0.000 2.934 257 I HA 0.928 5.099 4.170 0.001 0.000 0.306 257 I C -0.225 175.908 176.117 0.027 0.000 1.110 257 I CA -0.968 60.330 61.300 -0.003 0.000 1.019 257 I CB 2.436 40.269 38.000 -0.279 0.000 1.227 257 I HN 0.576 nan 8.210 nan 0.000 0.434 258 S N 2.530 118.220 115.700 -0.018 0.000 2.568 258 S HA 0.814 5.284 4.470 0.001 0.000 0.302 258 S C -0.907 173.723 174.600 0.051 0.000 1.082 258 S CA -0.700 57.527 58.200 0.044 0.000 1.009 258 S CB 1.661 64.882 63.200 0.034 0.000 1.069 258 S HN 0.770 nan 8.310 nan 0.000 0.500 259 Q N 1.097 120.953 119.800 0.093 0.000 2.284 259 Q HA 0.512 4.852 4.340 0.001 0.000 0.269 259 Q C -0.468 175.585 176.000 0.087 0.000 1.026 259 Q CA -1.010 54.849 55.803 0.093 0.000 0.831 259 Q CB 2.348 31.145 28.738 0.099 0.000 1.322 259 Q HN 0.820 nan 8.270 nan 0.000 0.419 260 V N -0.498 119.459 119.914 0.071 0.000 3.336 260 V HA 0.289 4.410 4.120 0.001 0.000 0.304 260 V C 0.210 176.319 176.094 0.026 0.000 1.073 260 V CA -0.802 61.532 62.300 0.055 0.000 1.074 260 V CB 1.011 32.865 31.823 0.052 0.000 1.161 260 V HN 0.871 nan 8.190 nan 0.000 0.460 261 Q N 0.311 120.108 119.800 -0.006 0.000 2.300 261 Q HA 0.386 4.726 4.340 0.001 0.000 0.280 261 Q C 1.127 177.110 176.000 -0.028 0.000 1.033 261 Q CA 1.076 56.842 55.803 -0.061 0.000 0.903 261 Q CB 0.371 29.043 28.738 -0.111 0.000 1.195 261 Q HN 1.641 nan 8.270 nan 0.000 0.386 262 G N 2.773 111.537 108.800 -0.061 0.000 2.258 262 G HA2 -0.261 3.700 3.960 0.001 0.000 0.233 262 G HA3 -0.261 3.700 3.960 0.001 0.000 0.233 262 G C -0.015 174.888 174.900 0.005 0.000 1.006 262 G CA 0.100 45.187 45.100 -0.021 0.000 0.620 262 G HN 0.615 nan 8.290 nan 0.000 0.511 263 Q N 0.740 120.558 119.800 0.031 0.000 2.306 263 Q HA 0.650 4.990 4.340 0.001 0.000 0.241 263 Q C 0.584 176.617 176.000 0.055 0.000 0.948 263 Q CA -0.160 55.683 55.803 0.067 0.000 0.886 263 Q CB 1.026 29.823 28.738 0.097 0.000 1.227 263 Q HN 0.665 nan 8.270 nan 0.000 0.457 264 R N -0.498 120.056 120.500 0.090 0.000 2.741 264 R HA 0.787 5.128 4.340 0.001 0.000 0.276 264 R C -1.297 175.068 176.300 0.109 0.000 1.028 264 R CA -0.501 55.649 56.100 0.084 0.000 0.865 264 R CB 0.598 30.910 30.300 0.021 0.000 1.268 264 R HN 0.784 nan 8.270 nan 0.000 0.475 265 G N 0.250 109.107 108.800 0.095 0.000 2.488 265 G HA2 0.483 4.443 3.960 0.001 0.000 0.301 265 G HA3 0.483 4.443 3.960 0.001 0.000 0.301 265 G C -1.583 173.284 174.900 -0.055 0.000 1.339 265 G CA -0.923 44.140 45.100 -0.062 0.000 0.803 265 G HN 0.425 nan 8.290 nan 0.000 0.482 266 I N 0.948 121.413 120.570 -0.175 0.000 2.377 266 I HA 0.441 4.612 4.170 0.001 0.000 0.293 266 I C -0.245 175.891 176.117 0.031 0.000 0.987 266 I CA -0.747 60.465 61.300 -0.147 0.000 1.185 266 I CB 1.694 39.546 38.000 -0.247 0.000 1.341 266 I HN 0.177 nan 8.210 nan 0.000 0.455 267 L N 5.592 126.790 121.223 -0.042 0.000 2.317 267 L HA 0.615 4.955 4.340 0.001 0.000 0.281 267 L C -0.500 176.393 176.870 0.037 0.000 1.024 267 L CA -0.697 54.143 54.840 0.000 0.000 0.810 267 L CB 1.330 43.075 42.059 -0.523 0.000 1.240 267 L HN 0.580 nan 8.230 nan 0.000 0.427 268 E N 4.783 125.123 120.200 0.234 0.000 2.224 268 E HA 0.725 5.076 4.350 0.001 0.000 0.265 268 E C -1.156 175.576 176.600 0.219 0.000 0.878 268 E CA -0.613 55.906 56.400 0.198 0.000 0.759 268 E CB 3.104 32.969 29.700 0.276 0.000 1.164 268 E HN 0.548 nan 8.360 nan 0.000 0.414 269 L N -0.713 120.556 121.223 0.078 0.000 2.568 269 L HA 0.698 5.039 4.340 0.001 0.000 0.257 269 L C -1.318 175.516 176.870 -0.060 0.000 1.024 269 L CA -1.229 53.607 54.840 -0.006 0.000 0.854 269 L CB 2.134 44.076 42.059 -0.195 0.000 1.460 269 L HN 0.334 nan 8.230 nan 0.000 0.409 270 R N 1.052 121.500 120.500 -0.086 0.000 2.513 270 R HA 0.543 4.883 4.340 0.001 0.000 0.301 270 R C -1.691 174.519 176.300 -0.151 0.000 0.968 270 R CA -0.440 55.644 56.100 -0.028 0.000 0.872 270 R CB 2.006 32.343 30.300 0.061 0.000 1.177 270 R HN 0.445 nan 8.270 nan 0.000 0.444 271 F N 4.634 124.501 119.950 -0.139 0.000 2.438 271 F HA 0.187 4.715 4.527 0.001 0.000 0.360 271 F C -0.985 174.635 175.800 -0.300 0.000 1.118 271 F CA -1.704 56.150 58.000 -0.243 0.000 1.164 271 F CB 0.974 39.820 39.000 -0.258 0.000 1.131 271 F HN 0.387 nan 8.300 nan 0.000 0.527 272 P HA -0.092 nan 4.420 nan 0.000 0.231 272 P C -0.695 176.219 177.300 -0.643 0.000 1.168 272 P CA 1.159 63.985 63.100 -0.457 0.000 0.779 272 P CB 0.278 31.643 31.700 -0.559 0.000 0.844 273 Y N 0.257 120.558 120.300 0.001 0.000 2.477 273 Y HA 0.451 5.001 4.550 0.001 0.000 0.347 273 Y C -2.202 173.839 175.900 0.235 0.000 0.981 273 Y CA -3.262 54.914 58.100 0.127 0.000 1.033 273 Y CB 1.213 39.826 38.460 0.255 0.000 1.245 273 Y HN -0.192 nan 8.280 nan 0.000 0.455 274 P HA 0.491 nan 4.420 nan 0.000 0.274 274 P C 0.154 177.652 177.300 0.330 0.000 1.246 274 P CA 0.310 63.575 63.100 0.275 0.000 0.795 274 P CB 1.511 33.308 31.700 0.161 0.000 1.006 275 G N 0.077 108.999 108.800 0.204 0.000 2.343 275 G HA2 -0.056 3.904 3.960 0.001 0.000 0.562 275 G HA3 -0.056 3.904 3.960 0.001 0.000 0.562 275 G C -1.456 173.394 174.900 -0.083 0.000 1.269 275 G CA -0.823 44.273 45.100 -0.007 0.000 1.011 275 G HN 0.543 nan 8.290 nan 0.000 0.498 276 K N -0.158 120.046 120.400 -0.327 0.000 2.211 276 K HA 0.592 4.913 4.320 0.001 0.000 0.275 276 K C -1.241 175.136 176.600 -0.372 0.000 1.024 276 K CA -0.150 55.994 56.287 -0.240 0.000 0.887 276 K CB 0.766 33.026 32.500 -0.400 0.000 1.084 276 K HN 0.272 nan 8.250 nan 0.000 0.463 277 F N 3.002 123.172 119.950 0.367 0.000 2.499 277 F HA 0.326 4.854 4.527 0.001 0.000 0.333 277 F C 0.391 176.501 175.800 0.516 0.000 1.138 277 F CA -0.832 57.428 58.000 0.434 0.000 0.945 277 F CB 1.451 40.711 39.000 0.432 0.000 1.181 277 F HN 0.337 nan 8.300 nan 0.000 0.435 278 M N 5.299 125.111 119.600 0.353 0.000 2.248 278 M HA 0.344 4.824 4.480 0.001 0.000 0.337 278 M C -1.100 175.231 176.300 0.051 0.000 1.121 278 M CA 0.186 55.417 55.300 -0.114 0.000 1.155 278 M CB 0.507 32.667 32.600 -0.733 0.000 1.514 278 M HN 0.623 nan 8.290 nan 0.000 0.452 279 F N 2.808 122.672 119.950 -0.144 0.000 2.578 279 F HA 0.800 5.327 4.527 0.001 0.000 0.311 279 F C -1.174 174.390 175.800 -0.394 0.000 1.094 279 F CA -0.769 57.063 58.000 -0.280 0.000 0.923 279 F CB 0.999 39.961 39.000 -0.064 0.000 1.230 279 F HN 0.820 nan 8.300 nan 0.000 0.450 280 H N 0.862 119.428 119.070 -0.839 0.000 2.950 280 H HA 0.698 5.254 4.556 0.001 0.000 0.307 280 H C -1.476 172.972 175.328 -1.467 0.000 1.403 280 H CA -1.155 54.076 56.048 -1.362 0.000 1.145 280 H CB 0.536 29.830 29.762 -0.779 0.000 1.844 280 H HN 0.976 nan 8.280 nan 0.000 0.515 281 A N 0.549 122.338 122.820 -1.718 0.000 2.511 281 A HA 0.055 4.375 4.320 0.001 0.000 0.242 281 A C 0.473 177.883 177.584 -0.289 0.000 1.069 281 A CA -0.016 51.514 52.037 -0.845 0.000 0.763 281 A CB -0.251 18.396 19.000 -0.588 0.000 1.001 281 A HN 0.875 nan 8.150 nan 0.000 0.498 282 H N 1.064 119.998 119.070 -0.226 0.000 2.543 282 H HA 0.115 4.671 4.556 0.001 0.000 0.269 282 H C 0.032 175.246 175.328 -0.191 0.000 1.005 282 H CA 0.595 56.553 56.048 -0.149 0.000 1.146 282 H CB 0.025 29.674 29.762 -0.188 0.000 1.353 282 H HN 0.574 nan 8.280 nan 0.000 0.595 283 K N 1.144 121.437 120.400 -0.179 0.000 2.250 283 K HA 0.038 4.358 4.320 0.001 0.000 0.280 283 K C 1.450 177.792 176.600 -0.431 0.000 1.098 283 K CA -0.071 55.966 56.287 -0.416 0.000 0.916 283 K CB 0.590 32.562 32.500 -0.880 0.000 1.209 283 K HN 0.127 nan 8.250 nan 0.000 0.461 284 T N 0.602 114.978 114.554 -0.296 0.000 2.759 284 T HA -0.236 4.115 4.350 0.001 0.000 0.269 284 T C 1.485 176.060 174.700 -0.208 0.000 1.042 284 T CA 1.580 63.538 62.100 -0.236 0.000 1.140 284 T CB -0.277 68.486 68.868 -0.175 0.000 0.864 284 T HN 0.757 nan 8.240 nan 0.000 0.455 285 E N -0.144 119.909 120.200 -0.246 0.000 2.097 285 E HA -0.181 4.169 4.350 0.001 0.000 0.196 285 E C 1.802 178.376 176.600 -0.044 0.000 1.000 285 E CA 1.522 57.842 56.400 -0.134 0.000 0.804 285 E CB -0.210 29.400 29.700 -0.151 0.000 0.740 285 E HN 0.604 nan 8.360 nan 0.000 0.454 286 F N 0.493 120.205 119.950 -0.396 0.000 2.163 286 F HA 0.082 4.609 4.527 0.001 0.000 0.297 286 F C 2.503 178.142 175.800 -0.269 0.000 1.094 286 F CA 0.681 58.272 58.000 -0.681 0.000 1.290 286 F CB -1.472 37.122 39.000 -0.677 0.000 1.017 286 F HN 0.097 nan 8.300 nan 0.000 0.483 287 A N 0.254 123.038 122.820 -0.060 0.000 1.883 287 A HA -0.209 4.112 4.320 0.001 0.000 0.217 287 A C 2.078 179.678 177.584 0.027 0.000 1.186 287 A CA 1.809 53.781 52.037 -0.108 0.000 0.624 287 A CB -0.856 17.979 19.000 -0.277 0.000 0.822 287 A HN 0.430 nan 8.150 nan 0.000 0.444 288 E N -0.793 119.440 120.200 0.055 0.000 2.482 288 E HA 0.048 4.398 4.350 0.001 0.000 0.196 288 E C 0.623 177.434 176.600 0.353 0.000 1.047 288 E CA 0.329 56.841 56.400 0.186 0.000 0.869 288 E CB -0.051 29.694 29.700 0.075 0.000 0.836 288 E HN 0.598 nan 8.360 nan 0.000 0.520 289 L N -0.704 120.667 121.223 0.247 0.000 2.910 289 L HA 0.299 4.639 4.340 0.001 0.000 0.252 289 L C 1.089 178.006 176.870 0.079 0.000 1.195 289 L CA 0.061 55.077 54.840 0.293 0.000 1.003 289 L CB 0.890 43.155 42.059 0.343 0.000 1.328 289 L HN 0.198 nan 8.230 nan 0.000 0.540 290 G N -1.112 107.380 108.800 -0.514 0.000 2.551 290 G HA2 -0.248 3.713 3.960 0.001 0.000 0.186 290 G HA3 -0.248 3.713 3.960 0.001 0.000 0.186 290 G C -0.033 174.631 174.900 -0.395 0.000 1.002 290 G CA -0.544 43.856 45.100 -1.167 0.000 0.723 290 G HN 0.374 nan 8.290 nan 0.000 0.481 291 W N 3.648 124.802 121.300 -0.243 0.000 1.518 291 W HA 0.638 5.299 4.660 0.001 0.000 0.426 291 W C 0.236 176.671 176.519 -0.140 0.000 0.675 291 W CA -0.777 56.505 57.345 -0.106 0.000 1.936 291 W CB -0.253 29.217 29.460 0.016 0.000 1.749 291 W HN 0.248 nan 8.180 nan 0.000 0.247 292 M N 2.956 122.661 119.600 0.176 0.000 2.465 292 M HA 0.830 5.311 4.480 0.001 0.000 0.284 292 M C -0.734 175.438 176.300 -0.215 0.000 1.212 292 M CA -0.617 54.605 55.300 -0.131 0.000 0.910 292 M CB 1.968 34.472 32.600 -0.158 0.000 1.725 292 M HN 0.076 nan 8.290 nan 0.000 0.477 293 G N 1.220 109.620 108.800 -0.667 0.000 2.619 293 G HA2 0.788 4.748 3.960 0.001 0.000 0.305 293 G HA3 0.788 4.748 3.960 0.001 0.000 0.305 293 G C -2.407 172.109 174.900 -0.639 0.000 1.330 293 G CA -0.729 44.043 45.100 -0.546 0.000 0.789 293 G HN 0.617 nan 8.290 nan 0.000 0.487 294 F N -0.692 119.377 119.950 0.198 0.000 2.563 294 F HA 0.689 5.216 4.527 0.001 0.000 0.316 294 F C -0.531 175.481 175.800 0.354 0.000 1.076 294 F CA -0.688 57.506 58.000 0.324 0.000 0.921 294 F CB 2.249 41.348 39.000 0.166 0.000 1.209 294 F HN 0.259 nan 8.300 nan 0.000 0.462 295 F N 1.083 121.372 119.950 0.565 0.000 2.394 295 F HA 0.392 4.919 4.527 0.001 0.000 0.340 295 F C 0.191 176.104 175.800 0.188 0.000 1.105 295 F CA -0.492 57.639 58.000 0.218 0.000 1.124 295 F CB 1.208 40.177 39.000 -0.051 0.000 1.145 295 F HN 0.337 nan 8.300 nan 0.000 0.505 296 E N 2.721 123.066 120.200 0.242 0.000 2.102 296 E HA 0.426 4.777 4.350 0.001 0.000 0.263 296 E C -1.571 175.077 176.600 0.080 0.000 0.894 296 E CA -0.456 56.027 56.400 0.138 0.000 0.746 296 E CB 0.979 30.733 29.700 0.090 0.000 1.129 296 E HN 0.335 nan 8.360 nan 0.000 0.416 297 V N 4.688 124.653 119.914 0.086 0.000 2.364 297 V HA 0.344 4.464 4.120 0.001 0.000 0.272 297 V C 0.098 176.230 176.094 0.062 0.000 1.036 297 V CA -0.618 61.692 62.300 0.017 0.000 0.880 297 V CB 0.969 32.816 31.823 0.040 0.000 0.991 297 V HN 0.781 nan 8.190 nan 0.000 0.460 298 S N 4.482 120.206 115.700 0.041 0.000 2.585 298 S HA 0.785 5.255 4.470 0.001 0.000 0.277 298 S C 0.400 175.030 174.600 0.051 0.000 1.241 298 S CA -0.183 58.047 58.200 0.050 0.000 1.041 298 S CB 1.606 64.835 63.200 0.048 0.000 0.987 298 S HN 1.191 nan 8.310 nan 0.000 0.512 299 A N 0.000 122.856 122.820 0.060 0.000 2.254 299 A HA 0.000 4.320 4.320 0.001 0.000 0.244 299 A CA 0.000 52.077 52.037 0.067 0.000 0.836 299 A CB 0.000 19.044 19.000 0.074 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486