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 3abo_1_D DATA FIRST_RESID 44 DATA SEQUENCE ALDLGSAEAK AWIGVENPHR ADVLTELRRS TVARVCTGRA GPRPRTQALL DATA SEQUENCE RFLADHSRSK DTVLKEVPEE WVKAQGLLEV RSEISDKNLY LTRPDMGRRL DATA SEQUENCE CXEAVEALKX XXVANPDVQV VISDGLSTDA ITVNYEEILP PLMAGLKQAG DATA SEQUENCE LKVGTPFFVR YGRVKIEDQI GEILGAKVVI LLVGERPGLG QSESLSCYAV DATA SEQUENCE YSPRMATTVE ADRTCISNIH QGGTPPVEAA AVIVDLAKRM LEQKASGINM DATA SEQUENCE TR 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.567 177.584 -0.028 0.000 1.274 44 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 44 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 45 L N 2.043 123.240 121.223 -0.043 0.000 2.381 45 L HA 0.615 4.955 4.340 0.000 0.000 0.274 45 L C -0.776 176.066 176.870 -0.048 0.000 0.988 45 L CA -0.191 54.618 54.840 -0.052 0.000 0.824 45 L CB 1.696 43.701 42.059 -0.091 0.000 1.263 45 L HN 0.736 nan 8.230 nan 0.000 0.410 46 D N 3.895 124.275 120.400 -0.033 0.000 2.383 46 D HA 0.124 4.764 4.640 0.000 0.000 0.252 46 D C 1.016 177.296 176.300 -0.034 0.000 1.166 46 D CA 0.194 54.177 54.000 -0.029 0.000 0.879 46 D CB 1.296 42.086 40.800 -0.017 0.000 1.164 46 D HN 0.626 nan 8.370 nan 0.000 0.462 47 L N 2.872 124.073 121.223 -0.036 0.000 2.376 47 L HA 0.052 4.392 4.340 0.000 0.000 0.219 47 L C 2.223 179.084 176.870 -0.015 0.000 1.133 47 L CA 0.690 55.508 54.840 -0.036 0.000 0.816 47 L CB 0.129 42.169 42.059 -0.033 0.000 0.933 47 L HN 0.476 nan 8.230 nan 0.000 0.449 48 G N -0.857 107.935 108.800 -0.012 0.000 3.042 48 G HA2 -0.033 3.927 3.960 0.000 0.000 0.212 48 G HA3 -0.033 3.927 3.960 0.000 0.000 0.212 48 G C 0.770 175.670 174.900 0.000 0.000 1.166 48 G CA 0.346 45.442 45.100 -0.006 0.000 0.767 48 G HN 0.381 nan 8.290 nan 0.000 0.546 49 S N -0.452 115.248 115.700 0.001 0.000 2.624 49 S HA 0.557 5.027 4.470 0.000 0.000 0.263 49 S C 1.668 176.281 174.600 0.021 0.000 1.287 49 S CA 0.228 58.433 58.200 0.008 0.000 0.990 49 S CB 1.694 64.897 63.200 0.004 0.000 0.950 49 S HN 0.360 nan 8.310 nan 0.000 0.561 50 A N 0.127 122.962 122.820 0.025 0.000 2.014 50 A HA -0.015 4.305 4.320 0.000 0.000 0.218 50 A C 2.111 179.727 177.584 0.052 0.000 1.163 50 A CA 1.340 53.398 52.037 0.036 0.000 0.652 50 A CB -0.981 18.038 19.000 0.031 0.000 0.808 50 A HN 0.991 nan 8.150 nan 0.000 0.449 51 E N 0.012 120.242 120.200 0.050 0.000 2.072 51 E HA -0.124 4.226 4.350 0.000 0.000 0.191 51 E C 2.127 178.790 176.600 0.104 0.000 0.985 51 E CA 0.933 57.376 56.400 0.073 0.000 0.801 51 E CB -0.198 29.535 29.700 0.055 0.000 0.750 51 E HN 0.549 nan 8.360 nan 0.000 0.452 52 A N 1.221 124.078 122.820 0.061 0.000 1.930 52 A HA -0.165 4.156 4.320 0.000 0.000 0.217 52 A C 1.982 179.643 177.584 0.127 0.000 1.175 52 A CA 1.330 53.400 52.037 0.055 0.000 0.627 52 A CB -0.256 18.737 19.000 -0.012 0.000 0.815 52 A HN 0.115 nan 8.150 nan 0.000 0.443 53 K N -0.475 119.984 120.400 0.099 0.000 2.148 53 K HA 0.022 4.342 4.320 0.000 0.000 0.204 53 K C 1.782 178.458 176.600 0.126 0.000 1.050 53 K CA 0.986 57.334 56.287 0.102 0.000 0.942 53 K CB -0.168 32.371 32.500 0.065 0.000 0.724 53 K HN 0.426 nan 8.250 nan 0.000 0.446 54 A N 0.286 123.186 122.820 0.133 0.000 2.275 54 A HA -0.026 4.294 4.320 0.000 0.000 0.212 54 A C -0.050 177.625 177.584 0.153 0.000 1.201 54 A CA -0.465 51.641 52.037 0.115 0.000 0.843 54 A CB -0.354 18.697 19.000 0.085 0.000 0.873 54 A HN 0.401 nan 8.150 nan 0.000 0.492 55 W N 0.527 121.838 121.300 0.018 0.000 2.303 55 W HA 0.470 5.130 4.660 0.000 0.000 0.318 55 W C -0.793 175.737 176.519 0.019 0.000 1.362 55 W CA -0.237 57.118 57.345 0.018 0.000 1.234 55 W CB 0.131 29.603 29.460 0.020 0.000 1.248 55 W HN 0.122 nan 8.180 nan 0.000 0.546 56 I N 6.652 126.870 120.570 -0.588 0.000 2.339 56 I HA 0.319 4.489 4.170 0.000 0.000 0.290 56 I C 1.143 176.545 176.117 -1.192 0.000 0.994 56 I CA -0.103 60.796 61.300 -0.669 0.000 1.191 56 I CB 1.657 39.460 38.000 -0.327 0.000 1.343 56 I HN 0.745 nan 8.210 nan 0.000 0.458 57 G N 5.440 113.542 108.800 -1.162 0.000 3.377 57 G HA2 0.205 4.165 3.960 0.000 0.000 0.257 57 G HA3 0.205 4.165 3.960 0.000 0.000 0.257 57 G C 0.257 174.898 174.900 -0.433 0.000 1.038 57 G CA -0.001 44.385 45.100 -1.190 0.000 0.809 57 G HN 0.360 nan 8.290 nan 0.000 0.526 58 V N 1.527 121.252 119.914 -0.315 0.000 2.529 58 V HA 0.066 4.186 4.120 0.000 0.000 0.292 58 V C 1.149 177.172 176.094 -0.118 0.000 1.028 58 V CA 0.234 62.439 62.300 -0.158 0.000 1.074 58 V CB 1.292 33.045 31.823 -0.116 0.000 0.958 58 V HN 0.343 nan 8.190 nan 0.000 0.481 59 E N 3.168 123.329 120.200 -0.064 0.000 2.030 59 E HA 0.000 4.351 4.350 0.000 0.000 0.189 59 E C 0.284 176.869 176.600 -0.026 0.000 0.974 59 E CA 0.764 57.142 56.400 -0.036 0.000 0.807 59 E CB 0.150 29.845 29.700 -0.008 0.000 0.771 59 E HN 0.655 nan 8.360 nan 0.000 0.451 60 N N 2.191 120.882 118.700 -0.016 0.000 2.918 60 N HA 0.209 4.949 4.740 0.000 0.000 0.270 60 N C -2.402 173.110 175.510 0.002 0.000 1.536 60 N CA -0.707 52.340 53.050 -0.006 0.000 0.877 60 N CB 1.357 39.846 38.487 0.004 0.000 1.190 60 N HN 0.134 nan 8.380 nan 0.000 0.492 61 P HA 0.054 nan 4.420 nan 0.000 0.271 61 P C 0.955 178.280 177.300 0.042 0.000 1.218 61 P CA -0.055 63.049 63.100 0.006 0.000 0.780 61 P CB 1.646 33.330 31.700 -0.026 0.000 0.901 62 H N 3.005 122.058 119.070 -0.029 0.000 2.321 62 H HA 0.020 4.577 4.556 0.000 0.000 0.300 62 H C 0.060 175.375 175.328 -0.022 0.000 1.087 62 H CA 1.100 57.135 56.048 -0.022 0.000 1.319 62 H CB 0.629 30.379 29.762 -0.020 0.000 1.379 62 H HN 0.361 nan 8.280 nan 0.000 0.501 63 R N -0.262 120.230 120.500 -0.014 0.000 2.625 63 R HA 0.279 4.619 4.340 0.000 0.000 0.286 63 R C 0.165 176.445 176.300 -0.033 0.000 1.406 63 R CA 0.169 56.228 56.100 -0.067 0.000 1.052 63 R CB 1.504 31.777 30.300 -0.045 0.000 1.203 63 R HN 0.184 nan 8.270 nan 0.000 0.502 64 A N 2.033 124.826 122.820 -0.045 0.000 2.066 64 A HA -0.150 4.170 4.320 0.000 0.000 0.218 64 A C 1.563 179.124 177.584 -0.039 0.000 1.157 64 A CA 1.391 53.402 52.037 -0.044 0.000 0.670 64 A CB -0.025 18.945 19.000 -0.049 0.000 0.804 64 A HN 0.754 nan 8.150 nan 0.000 0.453 65 D N 0.192 120.572 120.400 -0.034 0.000 2.149 65 D HA -0.110 4.530 4.640 0.000 0.000 0.201 65 D C 1.798 178.086 176.300 -0.020 0.000 0.972 65 D CA 1.430 55.414 54.000 -0.026 0.000 0.835 65 D CB -0.952 39.833 40.800 -0.025 0.000 0.966 65 D HN 0.212 nan 8.370 nan 0.000 0.476 66 V N 1.399 121.303 119.914 -0.017 0.000 2.332 66 V HA -0.241 3.879 4.120 0.000 0.000 0.248 66 V C 2.874 178.961 176.094 -0.012 0.000 1.055 66 V CA 1.258 63.553 62.300 -0.008 0.000 1.038 66 V CB -0.611 31.215 31.823 0.006 0.000 0.651 66 V HN 0.210 nan 8.190 nan 0.000 0.450 67 L N -0.278 120.933 121.223 -0.020 0.000 2.079 67 L HA -0.197 4.143 4.340 0.000 0.000 0.210 67 L C 2.623 179.472 176.870 -0.034 0.000 1.081 67 L CA 2.063 56.883 54.840 -0.033 0.000 0.752 67 L CB -1.089 40.938 42.059 -0.054 0.000 0.896 67 L HN 0.409 nan 8.230 nan 0.000 0.433 68 T N -1.111 113.424 114.554 -0.031 0.000 2.708 68 T HA -0.239 4.111 4.350 0.000 0.000 0.266 68 T C 1.742 176.435 174.700 -0.011 0.000 1.037 68 T CA 1.630 63.717 62.100 -0.023 0.000 1.146 68 T CB -0.158 68.698 68.868 -0.019 0.000 0.865 68 T HN 0.274 nan 8.240 nan 0.000 0.435 69 E N 1.075 121.269 120.200 -0.010 0.000 2.110 69 E HA -0.043 4.307 4.350 0.000 0.000 0.193 69 E C 2.032 178.631 176.600 -0.002 0.000 0.988 69 E CA 0.896 57.294 56.400 -0.004 0.000 0.804 69 E CB -0.525 29.172 29.700 -0.004 0.000 0.745 69 E HN 0.458 nan 8.360 nan 0.000 0.458 70 L N -0.150 121.071 121.223 -0.004 0.000 2.056 70 L HA -0.107 4.233 4.340 0.000 0.000 0.207 70 L C 2.701 179.572 176.870 0.001 0.000 1.078 70 L CA 1.261 56.100 54.840 -0.002 0.000 0.749 70 L CB -0.357 41.699 42.059 -0.005 0.000 0.901 70 L HN 0.095 nan 8.230 nan 0.000 0.433 71 R N 0.451 120.949 120.500 -0.003 0.000 2.096 71 R HA -0.139 4.201 4.340 0.000 0.000 0.235 71 R C 2.327 178.635 176.300 0.013 0.000 1.127 71 R CA 1.414 57.517 56.100 0.005 0.000 0.968 71 R CB -0.289 30.010 30.300 -0.002 0.000 0.861 71 R HN 0.131 nan 8.270 nan 0.000 0.440 72 R N -0.733 119.773 120.500 0.009 0.000 2.236 72 R HA 0.082 4.422 4.340 0.000 0.000 0.208 72 R C 1.490 177.796 176.300 0.011 0.000 1.036 72 R CA 1.079 57.185 56.100 0.011 0.000 1.001 72 R CB 0.103 30.407 30.300 0.008 0.000 0.896 72 R HN 0.168 nan 8.270 nan 0.000 0.464 73 S N -0.807 114.898 115.700 0.009 0.000 2.461 73 S HA -0.024 4.446 4.470 0.000 0.000 0.228 73 S C 0.665 175.271 174.600 0.011 0.000 1.005 73 S CA 0.820 59.024 58.200 0.008 0.000 0.942 73 S CB 0.353 63.556 63.200 0.006 0.000 0.776 73 S HN 0.296 nan 8.310 nan 0.000 0.514 74 T N -0.951 113.613 114.554 0.016 0.000 2.894 74 T HA 0.408 4.758 4.350 0.000 0.000 0.309 74 T C 0.050 174.767 174.700 0.028 0.000 1.208 74 T CA -0.473 61.639 62.100 0.021 0.000 1.016 74 T CB 1.816 70.697 68.868 0.021 0.000 1.192 74 T HN -0.234 nan 8.240 nan 0.000 0.491 75 V N 2.463 122.397 119.914 0.033 0.000 3.650 75 V HA 0.541 4.661 4.120 0.000 0.000 0.271 75 V C 1.321 177.441 176.094 0.043 0.000 1.281 75 V CA 0.805 63.129 62.300 0.040 0.000 1.120 75 V CB -0.659 31.192 31.823 0.046 0.000 0.856 75 V HN 1.026 nan 8.190 nan 0.000 0.443 76 A N 0.722 123.566 122.820 0.041 0.000 2.466 76 A HA 0.243 4.564 4.320 0.000 0.000 0.238 76 A C 0.675 178.291 177.584 0.054 0.000 1.074 76 A CA -0.042 52.023 52.037 0.046 0.000 0.774 76 A CB 0.016 19.040 19.000 0.041 0.000 1.015 76 A HN 0.544 nan 8.150 nan 0.000 0.498 77 R N 1.421 121.963 120.500 0.069 0.000 4.518 77 R HA 0.222 4.562 4.340 0.000 0.000 0.243 77 R C 0.112 176.456 176.300 0.074 0.000 1.720 77 R CA -0.167 55.985 56.100 0.088 0.000 1.526 77 R CB -0.940 29.435 30.300 0.126 0.000 1.425 77 R HN 0.602 nan 8.270 nan 0.000 0.787 78 V N -2.899 117.044 119.914 0.048 0.000 3.264 78 V HA 0.128 4.248 4.120 0.000 0.000 0.304 78 V C 1.179 177.277 176.094 0.007 0.000 1.086 78 V CA -0.957 61.358 62.300 0.026 0.000 1.090 78 V CB 1.258 33.090 31.823 0.014 0.000 1.112 78 V HN 0.750 nan 8.190 nan 0.000 0.472 79 C N 0.148 119.436 119.300 -0.020 0.000 4.465 79 C HA -0.167 4.293 4.460 0.000 0.000 0.274 79 C C 1.887 176.795 174.990 -0.137 0.000 1.337 79 C CA 1.124 60.100 59.018 -0.070 0.000 1.822 79 C CB -3.197 24.499 27.740 -0.073 0.000 1.357 79 C HN 1.386 nan 8.230 nan 0.000 0.753 80 T N -1.799 112.710 114.554 -0.075 0.000 3.100 80 T HA 0.430 4.780 4.350 0.000 0.000 0.253 80 T C 1.347 175.986 174.700 -0.103 0.000 1.118 80 T CA 1.503 63.549 62.100 -0.091 0.000 1.058 80 T CB 0.269 69.224 68.868 0.145 0.000 0.953 80 T HN 2.373 nan 8.240 nan 0.000 0.515 81 G N 2.225 110.980 108.800 -0.076 0.000 2.562 81 G HA2 -0.161 3.799 3.960 0.000 0.000 0.250 81 G HA3 -0.161 3.799 3.960 0.000 0.000 0.250 81 G C -0.408 174.495 174.900 0.005 0.000 1.269 81 G CA -0.125 44.945 45.100 -0.051 0.000 0.919 81 G HN 1.055 nan 8.290 nan 0.000 0.574 82 R N -1.414 119.095 120.500 0.016 0.000 2.716 82 R HA 0.749 5.089 4.340 0.000 0.000 0.271 82 R C -0.839 175.482 176.300 0.035 0.000 1.028 82 R CA -0.421 55.695 56.100 0.026 0.000 0.883 82 R CB 1.233 31.539 30.300 0.009 0.000 1.250 82 R HN 2.139 nan 8.270 nan 0.000 0.465 83 A N 1.242 124.081 122.820 0.032 0.000 2.340 83 A HA 0.677 4.997 4.320 0.000 0.000 0.297 83 A C 0.826 178.418 177.584 0.014 0.000 1.195 83 A CA 0.003 52.056 52.037 0.027 0.000 0.769 83 A CB 0.853 19.874 19.000 0.034 0.000 1.163 83 A HN 1.358 nan 8.150 nan 0.000 0.472 84 G N 3.610 112.416 108.800 0.010 0.000 2.685 84 G HA2 -0.294 3.667 3.960 0.000 0.000 0.329 84 G HA3 -0.294 3.667 3.960 0.000 0.000 0.329 84 G C -0.907 173.994 174.900 0.001 0.000 1.271 84 G CA 0.762 45.865 45.100 0.004 0.000 1.003 84 G HN 0.840 nan 8.290 nan 0.000 0.549 85 P HA 0.292 nan 4.420 nan 0.000 0.266 85 P C 0.217 177.512 177.300 -0.008 0.000 1.381 85 P CA 0.145 63.241 63.100 -0.006 0.000 0.940 85 P CB 0.419 32.114 31.700 -0.008 0.000 1.435 86 R N 0.684 121.181 120.500 -0.005 0.000 2.720 86 R HA 0.526 4.866 4.340 0.000 0.000 0.272 86 R C -2.551 173.749 176.300 0.001 0.000 0.991 86 R CA -2.905 53.189 56.100 -0.011 0.000 1.010 86 R CB -0.748 29.546 30.300 -0.011 0.000 1.141 86 R HN -0.057 nan 8.270 nan 0.000 0.494 87 P HA 0.035 nan 4.420 nan 0.000 0.266 87 P C -0.066 177.263 177.300 0.048 0.000 1.195 87 P CA 0.235 63.345 63.100 0.018 0.000 0.768 87 P CB 0.477 32.166 31.700 -0.019 0.000 0.838 88 R N 1.409 121.972 120.500 0.104 0.000 2.738 88 R HA 0.082 4.422 4.340 0.000 0.000 0.268 88 R C 1.402 177.765 176.300 0.105 0.000 1.062 88 R CA 0.193 56.380 56.100 0.146 0.000 1.158 88 R CB -0.186 30.291 30.300 0.296 0.000 1.046 88 R HN 0.477 nan 8.270 nan 0.000 0.493 89 T N 0.944 115.536 114.554 0.063 0.000 2.746 89 T HA -0.201 4.149 4.350 0.000 0.000 0.267 89 T C 1.734 176.408 174.700 -0.042 0.000 1.039 89 T CA 1.275 63.378 62.100 0.004 0.000 1.142 89 T CB -0.068 68.793 68.868 -0.011 0.000 0.866 89 T HN 0.551 nan 8.240 nan 0.000 0.444 90 Q N 0.345 120.062 119.800 -0.138 0.000 2.124 90 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 90 Q C 2.516 178.427 176.000 -0.149 0.000 0.977 90 Q CA 1.293 56.908 55.803 -0.313 0.000 0.850 90 Q CB -0.239 27.970 28.738 -0.881 0.000 0.901 90 Q HN 0.565 nan 8.270 nan 0.000 0.429 91 A N 0.610 123.454 122.820 0.040 0.000 1.898 91 A HA -0.173 4.147 4.320 0.000 0.000 0.216 91 A C 1.948 179.614 177.584 0.137 0.000 1.181 91 A CA 1.209 53.351 52.037 0.175 0.000 0.620 91 A CB -0.672 18.494 19.000 0.277 0.000 0.819 91 A HN 0.465 nan 8.150 nan 0.000 0.442 92 L N -0.240 121.028 121.223 0.075 0.000 2.046 92 L HA -0.102 4.238 4.340 0.000 0.000 0.208 92 L C 2.246 179.174 176.870 0.097 0.000 1.077 92 L CA 1.703 56.572 54.840 0.048 0.000 0.747 92 L CB -0.514 41.541 42.059 -0.007 0.000 0.896 92 L HN 0.386 nan 8.230 nan 0.000 0.432 93 L N -0.719 120.531 121.223 0.045 0.000 2.046 93 L HA -0.208 4.132 4.340 0.000 0.000 0.208 93 L C 2.836 179.742 176.870 0.061 0.000 1.077 93 L CA 1.631 56.490 54.840 0.033 0.000 0.747 93 L CB -0.456 41.586 42.059 -0.029 0.000 0.896 93 L HN 0.307 nan 8.230 nan 0.000 0.432 94 R N -0.674 119.862 120.500 0.061 0.000 2.090 94 R HA -0.180 4.160 4.340 0.000 0.000 0.228 94 R C 2.353 178.720 176.300 0.111 0.000 1.110 94 R CA 1.131 57.269 56.100 0.063 0.000 0.973 94 R CB -0.255 30.075 30.300 0.051 0.000 0.869 94 R HN 0.158 nan 8.270 nan 0.000 0.440 95 F N 1.300 121.264 119.950 0.024 0.000 2.065 95 F HA -0.237 4.290 4.527 0.000 0.000 0.298 95 F C 1.745 177.574 175.800 0.048 0.000 1.112 95 F CA 1.743 59.761 58.000 0.029 0.000 1.212 95 F CB -0.237 38.773 39.000 0.016 0.000 0.975 95 F HN -0.014 nan 8.300 nan 0.000 0.476 96 L N -0.616 120.820 121.223 0.354 0.000 2.156 96 L HA -0.127 4.213 4.340 0.000 0.000 0.208 96 L C 2.710 179.664 176.870 0.140 0.000 1.095 96 L CA 0.878 55.883 54.840 0.274 0.000 0.770 96 L CB -1.090 41.090 42.059 0.202 0.000 0.914 96 L HN 0.238 nan 8.230 nan 0.000 0.439 97 A N 0.031 122.900 122.820 0.082 0.000 1.902 97 A HA -0.225 4.096 4.320 0.000 0.000 0.217 97 A C 1.907 179.495 177.584 0.006 0.000 1.181 97 A CA 1.960 54.016 52.037 0.031 0.000 0.623 97 A CB -0.454 18.555 19.000 0.015 0.000 0.818 97 A HN 0.319 nan 8.150 nan 0.000 0.443 98 D N -1.625 118.765 120.400 -0.016 0.000 2.178 98 D HA -0.110 4.530 4.640 0.000 0.000 0.202 98 D C 1.732 178.009 176.300 -0.039 0.000 0.974 98 D CA 1.487 55.453 54.000 -0.056 0.000 0.841 98 D CB -0.392 40.337 40.800 -0.118 0.000 0.953 98 D HN 0.644 nan 8.370 nan 0.000 0.478 99 H N 0.474 119.453 119.070 -0.151 0.000 2.428 99 H HA -0.034 4.522 4.556 0.000 0.000 0.296 99 H C 2.003 177.303 175.328 -0.048 0.000 1.062 99 H CA 1.762 57.740 56.048 -0.116 0.000 1.350 99 H CB -0.078 29.639 29.762 -0.075 0.000 1.403 99 H HN 0.040 nan 8.280 nan 0.000 0.533 100 S N -0.192 115.468 115.700 -0.066 0.000 2.382 100 S HA -0.210 4.260 4.470 0.000 0.000 0.228 100 S C 2.298 176.837 174.600 -0.102 0.000 1.027 100 S CA 1.290 59.428 58.200 -0.105 0.000 0.991 100 S CB -0.261 62.917 63.200 -0.037 0.000 0.823 100 S HN 0.471 nan 8.310 nan 0.000 0.469 101 R N 0.488 120.945 120.500 -0.071 0.000 2.115 101 R HA 0.052 4.392 4.340 0.000 0.000 0.226 101 R C 2.588 178.844 176.300 -0.073 0.000 1.100 101 R CA 1.243 57.306 56.100 -0.063 0.000 0.980 101 R CB -0.518 29.754 30.300 -0.047 0.000 0.875 101 R HN 0.514 nan 8.270 nan 0.000 0.445 102 S N 0.147 115.797 115.700 -0.083 0.000 2.387 102 S HA -0.047 4.423 4.470 0.000 0.000 0.226 102 S C 1.593 176.138 174.600 -0.090 0.000 1.026 102 S CA 0.855 59.016 58.200 -0.065 0.000 0.972 102 S CB 0.031 63.226 63.200 -0.008 0.000 0.814 102 S HN 0.190 nan 8.310 nan 0.000 0.477 103 K N 1.586 121.879 120.400 -0.179 0.000 2.113 103 K HA -0.080 4.240 4.320 0.000 0.000 0.208 103 K C 1.587 178.135 176.600 -0.086 0.000 1.047 103 K CA 1.424 57.616 56.287 -0.159 0.000 0.928 103 K CB -0.878 31.484 32.500 -0.230 0.000 0.716 103 K HN 0.405 nan 8.250 nan 0.000 0.446 104 D N -0.237 120.115 120.400 -0.080 0.000 2.149 104 D HA -0.086 4.555 4.640 0.000 0.000 0.201 104 D C 1.800 178.073 176.300 -0.045 0.000 0.972 104 D CA 1.643 55.610 54.000 -0.055 0.000 0.835 104 D CB -0.187 40.581 40.800 -0.054 0.000 0.966 104 D HN 0.397 nan 8.370 nan 0.000 0.476 105 T N -1.953 112.573 114.554 -0.047 0.000 3.055 105 T HA -0.008 4.342 4.350 0.000 0.000 0.265 105 T C 2.091 176.776 174.700 -0.026 0.000 1.111 105 T CA 0.327 62.401 62.100 -0.043 0.000 1.118 105 T CB -0.400 68.440 68.868 -0.047 0.000 0.909 105 T HN -0.080 nan 8.240 nan 0.000 0.501 106 V N 1.763 121.668 119.914 -0.014 0.000 2.255 106 V HA -0.056 4.064 4.120 0.000 0.000 0.247 106 V C 2.472 178.580 176.094 0.023 0.000 1.051 106 V CA 1.681 63.989 62.300 0.014 0.000 1.018 106 V CB -0.564 31.270 31.823 0.019 0.000 0.641 106 V HN 0.492 nan 8.190 nan 0.000 0.445 107 L N -0.908 120.321 121.223 0.009 0.000 2.592 107 L HA 0.133 4.473 4.340 0.000 0.000 0.227 107 L C 1.126 177.999 176.870 0.005 0.000 1.127 107 L CA 0.172 55.024 54.840 0.020 0.000 0.884 107 L CB -0.205 41.862 42.059 0.013 0.000 1.065 107 L HN 0.115 nan 8.230 nan 0.000 0.457 108 K N 1.960 122.350 120.400 -0.018 0.000 2.401 108 K HA 0.159 4.479 4.320 0.000 0.000 0.278 108 K C -0.278 176.293 176.600 -0.050 0.000 1.018 108 K CA 0.440 56.702 56.287 -0.042 0.000 0.981 108 K CB 0.643 33.105 32.500 -0.063 0.000 0.933 108 K HN 0.172 nan 8.250 nan 0.000 0.477 109 E N 1.271 121.433 120.200 -0.062 0.000 2.369 109 E HA 0.214 4.564 4.350 0.000 0.000 0.270 109 E C -0.775 175.747 176.600 -0.131 0.000 0.909 109 E CA -1.026 55.328 56.400 -0.078 0.000 0.775 109 E CB 1.969 31.650 29.700 -0.032 0.000 1.270 109 E HN 0.300 nan 8.360 nan 0.000 0.445 110 V N 0.321 120.131 119.914 -0.173 0.000 2.811 110 V HA 0.191 4.311 4.120 0.000 0.000 0.302 110 V C -2.214 173.802 176.094 -0.130 0.000 1.063 110 V CA -1.731 60.425 62.300 -0.240 0.000 1.088 110 V CB -0.383 31.229 31.823 -0.350 0.000 0.982 110 V HN 0.582 nan 8.190 nan 0.000 0.485 111 P HA 0.036 nan 4.420 nan 0.000 0.261 111 P C 0.969 178.262 177.300 -0.010 0.000 1.183 111 P CA 0.129 63.217 63.100 -0.019 0.000 0.761 111 P CB 0.390 32.110 31.700 0.034 0.000 0.785 112 E N 4.175 124.365 120.200 -0.017 0.000 2.265 112 E HA -0.207 4.143 4.350 0.000 0.000 0.196 112 E C 0.762 177.353 176.600 -0.015 0.000 0.996 112 E CA 1.187 57.574 56.400 -0.022 0.000 0.832 112 E CB -0.336 29.366 29.700 0.004 0.000 0.756 112 E HN 0.562 nan 8.360 nan 0.000 0.491 113 E N 0.712 120.916 120.200 0.007 0.000 2.077 113 E HA -0.204 4.147 4.350 0.000 0.000 0.193 113 E C 1.851 178.455 176.600 0.008 0.000 0.989 113 E CA 1.171 57.574 56.400 0.005 0.000 0.800 113 E CB -0.621 29.089 29.700 0.017 0.000 0.746 113 E HN 0.440 nan 8.360 nan 0.000 0.452 114 W N 2.144 123.353 121.300 -0.152 0.000 2.358 114 W HA -0.178 4.482 4.660 0.000 0.000 0.303 114 W C 2.198 178.562 176.519 -0.258 0.000 1.208 114 W CA 1.427 58.657 57.345 -0.191 0.000 1.274 114 W CB -0.117 29.214 29.460 -0.214 0.000 1.138 114 W HN -0.196 nan 8.180 nan 0.000 0.515 115 V N 0.948 120.819 119.914 -0.072 0.000 2.427 115 V HA -0.284 3.836 4.120 0.000 0.000 0.248 115 V C 2.358 178.283 176.094 -0.283 0.000 1.051 115 V CA 2.230 64.350 62.300 -0.299 0.000 1.048 115 V CB -0.914 30.701 31.823 -0.346 0.000 0.666 115 V HN 0.139 nan 8.190 nan 0.000 0.456 116 K N 0.130 120.427 120.400 -0.172 0.000 2.147 116 K HA -0.132 4.189 4.320 0.000 0.000 0.205 116 K C 2.108 178.602 176.600 -0.176 0.000 1.049 116 K CA 1.383 57.593 56.287 -0.129 0.000 0.936 116 K CB -0.220 32.236 32.500 -0.073 0.000 0.722 116 K HN 0.465 nan 8.250 nan 0.000 0.446 117 A N 0.480 123.149 122.820 -0.251 0.000 2.066 117 A HA -0.099 4.221 4.320 0.000 0.000 0.218 117 A C 1.791 179.168 177.584 -0.343 0.000 1.157 117 A CA 0.815 52.690 52.037 -0.269 0.000 0.670 117 A CB -0.144 18.689 19.000 -0.277 0.000 0.804 117 A HN 0.264 nan 8.150 nan 0.000 0.453 118 Q N -1.156 118.339 119.800 -0.508 0.000 2.297 118 Q HA 0.070 4.410 4.340 0.000 0.000 0.204 118 Q C 1.378 177.269 176.000 -0.181 0.000 0.962 118 Q CA 0.985 56.529 55.803 -0.431 0.000 0.879 118 Q CB -0.456 27.847 28.738 -0.725 0.000 0.947 118 Q HN 1.058 nan 8.270 nan 0.000 0.462 119 G N 0.258 108.964 108.800 -0.156 0.000 2.131 119 G HA2 -0.232 3.729 3.960 0.000 0.000 0.223 119 G HA3 -0.232 3.729 3.960 0.000 0.000 0.223 119 G C -0.202 174.686 174.900 -0.020 0.000 0.990 119 G CA -0.040 45.020 45.100 -0.066 0.000 0.671 119 G HN 0.245 nan 8.290 nan 0.000 0.521 120 L N 0.467 121.666 121.223 -0.040 0.000 2.305 120 L HA 0.494 4.834 4.340 0.000 0.000 0.281 120 L C 1.317 178.229 176.870 0.070 0.000 1.085 120 L CA -0.962 53.908 54.840 0.049 0.000 0.813 120 L CB 1.373 43.465 42.059 0.054 0.000 1.157 120 L HN 0.152 nan 8.230 nan 0.000 0.436 121 L N 3.415 124.713 121.223 0.125 0.000 2.628 121 L HA -0.061 4.279 4.340 0.000 0.000 0.274 121 L C 0.668 177.674 176.870 0.227 0.000 1.209 121 L CA 0.546 55.470 54.840 0.141 0.000 0.930 121 L CB 0.296 42.430 42.059 0.125 0.000 1.183 121 L HN 0.621 nan 8.230 nan 0.000 0.492 122 E N 3.548 123.862 120.200 0.190 0.000 2.259 122 E HA 0.412 4.763 4.350 0.000 0.000 0.281 122 E C -1.256 175.459 176.600 0.191 0.000 1.027 122 E CA -0.506 56.063 56.400 0.281 0.000 0.838 122 E CB 1.462 31.305 29.700 0.239 0.000 1.066 122 E HN 0.368 nan 8.360 nan 0.000 0.401 123 V N 4.413 124.441 119.914 0.190 0.000 3.040 123 V HA 0.476 4.596 4.120 0.000 0.000 0.312 123 V C -0.517 175.611 176.094 0.057 0.000 1.115 123 V CA -0.756 61.605 62.300 0.101 0.000 0.998 123 V CB 2.229 34.092 31.823 0.066 0.000 1.042 123 V HN 0.726 nan 8.190 nan 0.000 0.433 124 R N 1.136 121.669 120.500 0.055 0.000 2.643 124 R HA 0.622 4.962 4.340 0.000 0.000 0.272 124 R C 0.408 176.751 176.300 0.071 0.000 0.995 124 R CA -0.029 56.110 56.100 0.065 0.000 1.032 124 R CB 1.732 32.099 30.300 0.110 0.000 1.126 124 R HN 0.966 nan 8.270 nan 0.000 0.505 125 S N 0.658 116.420 115.700 0.104 0.000 2.596 125 S HA 0.049 4.519 4.470 0.000 0.000 0.262 125 S C 0.781 175.445 174.600 0.107 0.000 1.218 125 S CA -0.331 57.935 58.200 0.110 0.000 0.998 125 S CB 0.702 63.988 63.200 0.143 0.000 1.060 125 S HN 0.726 nan 8.310 nan 0.000 0.552 126 E N -0.404 119.844 120.200 0.081 0.000 2.274 126 E HA 0.054 4.405 4.350 0.000 0.000 0.194 126 E C 0.088 176.716 176.600 0.046 0.000 0.996 126 E CA 0.252 56.684 56.400 0.054 0.000 0.840 126 E CB -0.145 29.574 29.700 0.032 0.000 0.772 126 E HN 0.455 nan 8.360 nan 0.000 0.491 127 I N 1.879 122.487 120.570 0.063 0.000 2.618 127 I HA -0.098 4.072 4.170 0.000 0.000 0.284 127 I C 1.734 177.812 176.117 -0.064 0.000 1.146 127 I CA 0.591 61.875 61.300 -0.025 0.000 1.425 127 I CB 1.175 39.154 38.000 -0.036 0.000 1.383 127 I HN 0.045 nan 8.210 nan 0.000 0.562 128 S N 4.515 120.141 115.700 -0.124 0.000 2.404 128 S HA 0.022 4.492 4.470 0.000 0.000 0.223 128 S C 0.218 174.719 174.600 -0.166 0.000 1.040 128 S CA 0.045 58.208 58.200 -0.062 0.000 0.957 128 S CB -0.017 63.166 63.200 -0.028 0.000 0.826 128 S HN 0.774 nan 8.310 nan 0.000 0.491 129 D N -1.344 118.834 120.400 -0.370 0.000 2.579 129 D HA 0.469 5.109 4.640 0.000 0.000 0.257 129 D C 0.263 176.288 176.300 -0.459 0.000 1.176 129 D CA -1.012 52.795 54.000 -0.321 0.000 0.914 129 D CB 0.892 41.639 40.800 -0.088 0.000 1.431 129 D HN -0.313 nan 8.370 nan 0.000 0.454 130 K N 0.057 120.355 120.400 -0.170 0.000 2.217 130 K HA 0.011 4.331 4.320 0.000 0.000 0.202 130 K C 0.960 177.575 176.600 0.024 0.000 1.051 130 K CA 0.866 57.144 56.287 -0.016 0.000 0.952 130 K CB -0.550 32.030 32.500 0.133 0.000 0.736 130 K HN 0.523 nan 8.250 nan 0.000 0.453 131 N N 0.259 118.951 118.700 -0.013 0.000 2.270 131 N HA -0.134 4.606 4.740 0.000 0.000 0.181 131 N C 1.528 177.025 175.510 -0.021 0.000 1.016 131 N CA 0.429 53.477 53.050 -0.003 0.000 0.870 131 N CB 0.008 38.489 38.487 -0.009 0.000 0.979 131 N HN -0.036 nan 8.380 nan 0.000 0.431 132 L N -0.418 120.770 121.223 -0.057 0.000 2.270 132 L HA 0.037 4.377 4.340 0.000 0.000 0.210 132 L C 1.810 178.645 176.870 -0.059 0.000 1.104 132 L CA 0.927 55.728 54.840 -0.066 0.000 0.804 132 L CB -0.392 41.615 42.059 -0.087 0.000 0.937 132 L HN 0.189 nan 8.230 nan 0.000 0.450 133 Y N -1.141 119.046 120.300 -0.188 0.000 2.207 133 Y HA -0.261 4.289 4.550 0.000 0.000 0.287 133 Y C 2.022 177.891 175.900 -0.051 0.000 1.156 133 Y CA 1.477 59.500 58.100 -0.129 0.000 1.182 133 Y CB 0.096 38.484 38.460 -0.120 0.000 0.979 133 Y HN 0.120 nan 8.280 nan 0.000 0.521 134 L N -0.603 120.591 121.223 -0.047 0.000 2.291 134 L HA -0.099 4.241 4.340 0.000 0.000 0.214 134 L C 2.364 179.156 176.870 -0.130 0.000 1.120 134 L CA 2.076 56.863 54.840 -0.089 0.000 0.799 134 L CB -1.147 40.926 42.059 0.023 0.000 0.925 134 L HN 0.344 nan 8.230 nan 0.000 0.446 135 T N -1.508 112.977 114.554 -0.115 0.000 2.971 135 T HA 0.129 4.479 4.350 0.000 0.000 0.252 135 T C 0.684 175.321 174.700 -0.105 0.000 1.022 135 T CA -0.160 61.886 62.100 -0.090 0.000 0.980 135 T CB 0.071 68.906 68.868 -0.055 0.000 1.044 135 T HN -0.051 nan 8.240 nan 0.000 0.501 136 R N 1.865 122.283 120.500 -0.137 0.000 2.363 136 R HA 0.326 4.666 4.340 0.000 0.000 0.297 136 R C -2.456 173.742 176.300 -0.170 0.000 1.208 136 R CA -1.992 54.036 56.100 -0.120 0.000 1.121 136 R CB 1.190 31.442 30.300 -0.080 0.000 1.124 136 R HN 0.181 nan 8.270 nan 0.000 0.561 137 P HA -0.146 nan 4.420 nan 0.000 0.217 137 P C 0.853 178.098 177.300 -0.091 0.000 1.150 137 P CA 1.095 64.101 63.100 -0.158 0.000 0.832 137 P CB 0.336 31.962 31.700 -0.125 0.000 0.787 138 D N -0.804 119.556 120.400 -0.067 0.000 2.224 138 D HA -0.127 4.513 4.640 0.000 0.000 0.205 138 D C 1.672 177.958 176.300 -0.024 0.000 0.965 138 D CA 1.188 55.164 54.000 -0.040 0.000 0.852 138 D CB -0.960 39.819 40.800 -0.035 0.000 0.947 138 D HN 0.215 nan 8.370 nan 0.000 0.494 139 M N 0.164 119.750 119.600 -0.024 0.000 2.388 139 M HA 0.152 4.632 4.480 0.000 0.000 0.265 139 M C 2.192 178.510 176.300 0.030 0.000 1.088 139 M CA 1.185 56.485 55.300 -0.000 0.000 1.134 139 M CB 0.187 32.784 32.600 -0.005 0.000 1.384 139 M HN 0.128 nan 8.290 nan 0.000 0.447 140 G N 0.985 109.802 108.800 0.028 0.000 2.712 140 G HA2 -0.098 3.862 3.960 0.000 0.000 0.212 140 G HA3 -0.098 3.862 3.960 0.000 0.000 0.212 140 G C 1.412 176.362 174.900 0.084 0.000 1.142 140 G CA -0.055 45.109 45.100 0.107 0.000 0.789 140 G HN 0.494 nan 8.290 nan 0.000 0.535 141 R N -0.063 120.455 120.500 0.031 0.000 2.359 141 R HA 0.316 4.656 4.340 0.000 0.000 0.231 141 R C 0.149 176.463 176.300 0.023 0.000 0.913 141 R CA -0.344 55.768 56.100 0.020 0.000 1.075 141 R CB 0.296 30.592 30.300 -0.007 0.000 1.087 141 R HN 0.082 nan 8.270 nan 0.000 0.515 142 R N 1.134 121.653 120.500 0.030 0.000 2.599 142 R HA 0.417 4.758 4.340 0.000 0.000 0.295 142 R C -0.600 175.724 176.300 0.040 0.000 0.963 142 R CA -0.866 55.250 56.100 0.028 0.000 0.883 142 R CB 2.187 32.498 30.300 0.018 0.000 1.171 142 R HN -0.018 nan 8.270 nan 0.000 0.450 143 L N 2.696 123.940 121.223 0.036 0.000 2.439 143 L HA 0.191 4.531 4.340 0.000 0.000 0.269 143 L C 1.063 177.951 176.870 0.030 0.000 1.179 143 L CA -0.575 54.288 54.840 0.038 0.000 0.828 143 L CB 0.438 42.515 42.059 0.030 0.000 1.106 143 L HN 0.782 nan 8.230 nan 0.000 0.467 147 A N 1.601 124.418 122.820 -0.005 0.000 1.970 147 A HA 0.037 4.357 4.320 0.000 0.000 0.216 147 A C 2.312 179.869 177.584 -0.046 0.000 1.170 147 A CA 1.048 53.074 52.037 -0.018 0.000 0.645 147 A CB -0.326 18.677 19.000 0.006 0.000 0.816 147 A HN 0.047 nan 8.150 nan 0.000 0.447 148 V N 0.571 120.466 119.914 -0.031 0.000 2.407 148 V HA -0.214 3.906 4.120 0.000 0.000 0.248 148 V C 2.356 178.419 176.094 -0.051 0.000 1.055 148 V CA 2.068 64.345 62.300 -0.040 0.000 1.049 148 V CB -0.721 31.088 31.823 -0.022 0.000 0.662 148 V HN 0.510 nan 8.190 nan 0.000 0.455 149 E N 0.450 120.626 120.200 -0.040 0.000 2.158 149 E HA -0.012 4.338 4.350 0.000 0.000 0.191 149 E C 2.310 178.880 176.600 -0.051 0.000 0.982 149 E CA 1.273 57.650 56.400 -0.038 0.000 0.823 149 E CB -0.353 29.332 29.700 -0.024 0.000 0.766 149 E HN 0.585 nan 8.360 nan 0.000 0.468 150 A N 0.742 123.525 122.820 -0.061 0.000 1.968 150 A HA -0.062 4.258 4.320 0.000 0.000 0.217 150 A C 2.158 179.664 177.584 -0.129 0.000 1.169 150 A CA 0.694 52.685 52.037 -0.076 0.000 0.638 150 A CB -0.282 18.679 19.000 -0.064 0.000 0.812 150 A HN 0.128 nan 8.150 nan 0.000 0.446 151 L N -0.561 120.559 121.223 -0.171 0.000 2.179 151 L HA 0.111 4.451 4.340 0.000 0.000 0.208 151 L C 1.266 178.041 176.870 -0.158 0.000 1.096 151 L CA 1.246 55.933 54.840 -0.254 0.000 0.779 151 L CB -0.331 41.545 42.059 -0.305 0.000 0.922 151 L HN 0.202 nan 8.230 nan 0.000 0.443 157 A N 2.613 125.437 122.820 0.006 0.000 2.292 157 A HA 0.804 5.124 4.320 0.000 0.000 0.319 157 A C 0.497 178.086 177.584 0.008 0.000 1.206 157 A CA -0.214 51.824 52.037 0.003 0.000 0.835 157 A CB 0.116 19.114 19.000 -0.003 0.000 1.164 157 A HN 1.727 nan 8.150 nan 0.000 0.505 158 N N 1.142 119.846 118.700 0.007 0.000 2.586 158 N HA -0.107 4.633 4.740 0.000 0.000 0.282 158 N C -2.672 172.848 175.510 0.015 0.000 1.171 158 N CA 0.759 53.813 53.050 0.007 0.000 0.733 158 N CB -1.205 37.284 38.487 0.003 0.000 0.910 158 N HN 0.550 nan 8.380 nan 0.000 0.548 159 P HA 0.195 nan 4.420 nan 0.000 0.277 159 P C 0.360 177.677 177.300 0.027 0.000 1.240 159 P CA -0.170 62.949 63.100 0.031 0.000 0.798 159 P CB 0.831 32.559 31.700 0.045 0.000 0.979 160 D N 0.065 120.486 120.400 0.034 0.000 2.117 160 D HA -0.066 4.574 4.640 0.000 0.000 0.197 160 D C 0.522 176.852 176.300 0.049 0.000 0.987 160 D CA 1.653 55.680 54.000 0.045 0.000 0.829 160 D CB -0.194 40.635 40.800 0.048 0.000 0.961 160 D HN 0.258 nan 8.370 nan 0.000 0.460 161 V N -1.031 118.910 119.914 0.045 0.000 2.623 161 V HA 0.607 4.727 4.120 0.000 0.000 0.304 161 V C -0.995 175.127 176.094 0.046 0.000 1.054 161 V CA -1.098 61.229 62.300 0.045 0.000 0.882 161 V CB 1.867 33.714 31.823 0.041 0.000 1.002 161 V HN -0.162 nan 8.190 nan 0.000 0.424 162 Q N 3.312 123.141 119.800 0.048 0.000 2.309 162 Q HA 0.673 5.013 4.340 0.000 0.000 0.270 162 Q C -1.540 174.475 176.000 0.026 0.000 1.023 162 Q CA -0.408 55.433 55.803 0.063 0.000 0.758 162 Q CB 2.084 30.878 28.738 0.093 0.000 1.247 162 Q HN 0.799 nan 8.270 nan 0.000 0.455 163 V N 4.952 124.867 119.914 0.002 0.000 2.383 163 V HA 0.521 4.641 4.120 0.000 0.000 0.275 163 V C -0.356 175.612 176.094 -0.210 0.000 1.036 163 V CA -0.651 61.615 62.300 -0.057 0.000 0.889 163 V CB 1.339 33.146 31.823 -0.026 0.000 0.985 163 V HN 0.650 nan 8.190 nan 0.000 0.459 164 V N 6.515 126.272 119.914 -0.261 0.000 2.513 164 V HA 0.554 4.674 4.120 0.000 0.000 0.299 164 V C -0.263 175.702 176.094 -0.216 0.000 1.035 164 V CA -0.592 61.414 62.300 -0.489 0.000 0.889 164 V CB 1.797 33.346 31.823 -0.458 0.000 0.988 164 V HN 0.672 nan 8.190 nan 0.000 0.440 165 I N 3.195 123.664 120.570 -0.169 0.000 2.377 165 I HA 0.617 4.787 4.170 0.000 0.000 0.293 165 I C 0.174 176.255 176.117 -0.059 0.000 0.987 165 I CA 0.251 61.584 61.300 0.056 0.000 1.185 165 I CB 1.927 40.122 38.000 0.325 0.000 1.341 165 I HN 0.630 nan 8.210 nan 0.000 0.455 166 S N 2.863 118.538 115.700 -0.043 0.000 2.549 166 S HA 0.283 4.753 4.470 0.000 0.000 0.280 166 S C 0.527 175.124 174.600 -0.006 0.000 1.109 166 S CA -0.738 57.330 58.200 -0.219 0.000 0.905 166 S CB 1.071 64.156 63.200 -0.192 0.000 1.081 166 S HN 0.748 nan 8.310 nan 0.000 0.477 167 D N 3.246 123.634 120.400 -0.020 0.000 2.117 167 D HA 0.054 4.694 4.640 0.000 0.000 0.197 167 D C 1.495 177.777 176.300 -0.030 0.000 0.987 167 D CA 1.609 55.633 54.000 0.039 0.000 0.829 167 D CB -1.200 39.619 40.800 0.032 0.000 0.961 167 D HN 0.961 nan 8.370 nan 0.000 0.460 168 G N 1.490 110.232 108.800 -0.098 0.000 2.646 168 G HA2 -0.361 3.599 3.960 0.000 0.000 0.324 168 G HA3 -0.361 3.599 3.960 0.000 0.000 0.324 168 G C 0.820 175.740 174.900 0.034 0.000 1.195 168 G CA 0.795 45.902 45.100 0.011 0.000 0.976 168 G HN 0.425 nan 8.290 nan 0.000 0.546 169 L N 0.584 121.890 121.223 0.138 0.000 2.664 169 L HA 0.524 4.864 4.340 0.000 0.000 0.233 169 L C 0.946 177.863 176.870 0.078 0.000 1.113 169 L CA 0.812 55.755 54.840 0.171 0.000 0.896 169 L CB 0.811 42.980 42.059 0.185 0.000 1.163 169 L HN 0.409 nan 8.230 nan 0.000 0.497 170 S N -1.480 114.244 115.700 0.039 0.000 2.776 170 S HA 0.243 4.713 4.470 0.000 0.000 0.284 170 S C 0.777 175.363 174.600 -0.024 0.000 1.160 170 S CA -0.466 57.735 58.200 0.002 0.000 1.051 170 S CB 1.363 64.561 63.200 -0.003 0.000 1.037 170 S HN 0.063 nan 8.310 nan 0.000 0.485 171 T N 3.233 117.754 114.554 -0.056 0.000 2.821 171 T HA -0.089 4.262 4.350 0.000 0.000 0.267 171 T C 1.063 175.679 174.700 -0.140 0.000 1.046 171 T CA 1.383 63.421 62.100 -0.104 0.000 1.139 171 T CB -0.288 68.495 68.868 -0.141 0.000 0.871 171 T HN 0.585 nan 8.240 nan 0.000 0.454 172 D N 1.507 121.838 120.400 -0.115 0.000 2.182 172 D HA -0.012 4.629 4.640 0.000 0.000 0.201 172 D C 2.252 178.506 176.300 -0.077 0.000 0.986 172 D CA 1.021 54.952 54.000 -0.114 0.000 0.847 172 D CB -0.431 40.315 40.800 -0.090 0.000 0.942 172 D HN 0.419 nan 8.370 nan 0.000 0.467 173 A N 0.686 123.478 122.820 -0.048 0.000 1.933 173 A HA -0.120 4.200 4.320 0.000 0.000 0.218 173 A C 2.062 179.666 177.584 0.033 0.000 1.175 173 A CA 1.319 53.352 52.037 -0.007 0.000 0.628 173 A CB -0.544 18.461 19.000 0.008 0.000 0.814 173 A HN 0.412 nan 8.150 nan 0.000 0.444 174 I N -5.699 114.882 120.570 0.019 0.000 3.976 174 I HA 0.301 4.471 4.170 0.000 0.000 0.337 174 I C 1.305 177.428 176.117 0.010 0.000 1.359 174 I CA 0.704 62.062 61.300 0.097 0.000 1.098 174 I CB 0.517 38.608 38.000 0.152 0.000 1.027 174 I HN -0.092 nan 8.210 nan 0.000 0.394 175 T N -0.104 114.353 114.554 -0.163 0.000 3.056 175 T HA 0.168 4.519 4.350 0.000 0.000 0.241 175 T C 1.804 176.471 174.700 -0.055 0.000 1.006 175 T CA 0.899 62.776 62.100 -0.371 0.000 1.115 175 T CB 0.166 68.652 68.868 -0.637 0.000 0.939 175 T HN 0.127 nan 8.240 nan 0.000 0.462 176 V N 2.955 122.852 119.914 -0.029 0.000 2.358 176 V HA -0.104 4.016 4.120 0.000 0.000 0.246 176 V C 2.132 178.287 176.094 0.102 0.000 1.047 176 V CA 1.436 63.756 62.300 0.034 0.000 1.035 176 V CB -0.399 31.431 31.823 0.011 0.000 0.658 176 V HN 0.439 nan 8.190 nan 0.000 0.452 177 N N -1.445 117.329 118.700 0.125 0.000 2.424 177 N HA -0.043 4.697 4.740 0.000 0.000 0.178 177 N C 1.571 177.180 175.510 0.165 0.000 1.060 177 N CA 0.525 53.651 53.050 0.127 0.000 0.901 177 N CB -0.087 38.465 38.487 0.108 0.000 0.979 177 N HN 0.617 nan 8.380 nan 0.000 0.451 178 Y N 1.996 122.377 120.300 0.134 0.000 2.145 178 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 178 Y C 2.322 178.287 175.900 0.107 0.000 1.145 178 Y CA 1.661 59.862 58.100 0.169 0.000 1.148 178 Y CB 0.014 38.687 38.460 0.356 0.000 0.981 178 Y HN -0.079 nan 8.280 nan 0.000 0.507 179 E N 0.377 120.681 120.200 0.173 0.000 2.268 179 E HA -0.152 4.199 4.350 0.000 0.000 0.195 179 E C 1.920 178.504 176.600 -0.027 0.000 0.995 179 E CA 1.232 57.657 56.400 0.043 0.000 0.836 179 E CB -0.128 29.642 29.700 0.116 0.000 0.763 179 E HN 0.605 nan 8.360 nan 0.000 0.491 180 E N -0.785 119.415 120.200 -0.000 0.000 2.250 180 E HA -0.007 4.343 4.350 0.000 0.000 0.192 180 E C 1.836 178.411 176.600 -0.042 0.000 0.986 180 E CA 0.444 56.837 56.400 -0.010 0.000 0.849 180 E CB 0.169 29.880 29.700 0.018 0.000 0.797 180 E HN 0.326 nan 8.360 nan 0.000 0.482 181 I N 0.047 120.575 120.570 -0.071 0.000 2.810 181 I HA -0.102 4.068 4.170 0.000 0.000 0.262 181 I C 1.913 177.947 176.117 -0.139 0.000 1.131 181 I CA 0.258 61.509 61.300 -0.081 0.000 1.453 181 I CB 0.302 38.275 38.000 -0.045 0.000 1.161 181 I HN 0.085 nan 8.210 nan 0.000 0.444 182 L N 1.406 122.468 121.223 -0.270 0.000 2.102 182 L HA 0.117 4.457 4.340 0.000 0.000 0.202 182 L C -0.502 176.235 176.870 -0.221 0.000 1.076 182 L CA 1.626 56.270 54.840 -0.327 0.000 0.761 182 L CB -2.013 39.604 42.059 -0.737 0.000 0.921 182 L HN 0.106 nan 8.230 nan 0.000 0.444 183 P HA -0.096 nan 4.420 nan 0.000 0.215 183 P C -1.557 175.697 177.300 -0.076 0.000 1.157 183 P CA 1.749 64.779 63.100 -0.116 0.000 0.868 183 P CB -1.142 30.502 31.700 -0.095 0.000 0.788 184 P HA 0.004 nan 4.420 nan 0.000 0.245 184 P C 1.500 178.774 177.300 -0.043 0.000 1.206 184 P CA 0.525 63.597 63.100 -0.047 0.000 0.781 184 P CB -0.168 31.508 31.700 -0.040 0.000 0.994 185 L N -0.578 120.612 121.223 -0.056 0.000 2.044 185 L HA -0.024 4.316 4.340 0.000 0.000 0.205 185 L C 2.232 179.081 176.870 -0.035 0.000 1.075 185 L CA 1.887 56.701 54.840 -0.045 0.000 0.747 185 L CB -0.860 41.166 42.059 -0.054 0.000 0.903 185 L HN -0.191 nan 8.230 nan 0.000 0.435 186 M N -0.679 118.895 119.600 -0.044 0.000 2.319 186 M HA 0.034 4.514 4.480 0.000 0.000 0.265 186 M C 2.336 178.624 176.300 -0.020 0.000 1.068 186 M CA 1.281 56.564 55.300 -0.028 0.000 1.118 186 M CB -1.680 30.900 32.600 -0.033 0.000 1.395 186 M HN 0.407 nan 8.290 nan 0.000 0.435 187 A N 0.182 122.988 122.820 -0.025 0.000 1.877 187 A HA 0.005 4.325 4.320 0.000 0.000 0.216 187 A C 2.416 179.992 177.584 -0.013 0.000 1.186 187 A CA 1.977 54.003 52.037 -0.018 0.000 0.620 187 A CB -1.410 17.577 19.000 -0.021 0.000 0.822 187 A HN 0.478 nan 8.150 nan 0.000 0.443 188 G N -0.500 108.291 108.800 -0.015 0.000 2.421 188 G HA2 -0.041 3.919 3.960 0.000 0.000 0.217 188 G HA3 -0.041 3.919 3.960 0.000 0.000 0.217 188 G C 1.508 176.405 174.900 -0.005 0.000 1.143 188 G CA 0.935 46.029 45.100 -0.010 0.000 0.784 188 G HN 0.418 nan 8.290 nan 0.000 0.541 189 L N -0.195 121.026 121.223 -0.003 0.000 2.156 189 L HA 0.083 4.424 4.340 0.000 0.000 0.208 189 L C 2.806 179.680 176.870 0.006 0.000 1.095 189 L CA 0.732 55.574 54.840 0.004 0.000 0.770 189 L CB -0.147 41.916 42.059 0.007 0.000 0.914 189 L HN 0.004 nan 8.230 nan 0.000 0.439 190 K N 0.299 120.701 120.400 0.003 0.000 2.167 190 K HA -0.024 4.296 4.320 0.000 0.000 0.203 190 K C 0.647 177.249 176.600 0.003 0.000 1.052 190 K CA 0.727 57.017 56.287 0.004 0.000 0.956 190 K CB 0.131 32.632 32.500 0.002 0.000 0.735 190 K HN 0.277 nan 8.250 nan 0.000 0.451 191 Q N 0.382 120.182 119.800 0.000 0.000 2.490 191 Q HA 0.327 4.667 4.340 0.000 0.000 0.226 191 Q C -1.130 174.870 176.000 0.001 0.000 1.132 191 Q CA -0.185 55.617 55.803 -0.001 0.000 0.928 191 Q CB 0.875 29.610 28.738 -0.003 0.000 1.299 191 Q HN 0.263 nan 8.270 nan 0.000 0.528 192 A N 2.594 125.416 122.820 0.002 0.000 1.495 192 A HA 0.097 4.417 4.320 0.000 0.000 0.189 192 A C 0.449 178.036 177.584 0.006 0.000 1.244 192 A CA 0.827 52.867 52.037 0.004 0.000 0.636 192 A CB -1.377 17.624 19.000 0.002 0.000 1.124 192 A HN 1.046 nan 8.150 nan 0.000 0.176 193 G N 0.713 109.518 108.800 0.009 0.000 2.482 193 G HA2 0.551 4.511 3.960 0.000 0.000 0.201 193 G HA3 0.551 4.511 3.960 0.000 0.000 0.201 193 G C -0.774 174.134 174.900 0.013 0.000 3.137 193 G CA 0.123 45.229 45.100 0.010 0.000 0.798 193 G HN 1.378 nan 8.290 nan 0.000 0.493 194 L N 0.245 121.478 121.223 0.017 0.000 3.000 194 L HA 0.712 5.053 4.340 0.000 0.000 0.237 194 L C 0.746 177.629 176.870 0.022 0.000 1.943 194 L CA -0.923 53.928 54.840 0.019 0.000 2.046 194 L CB 0.689 42.762 42.059 0.023 0.000 2.173 194 L HN 0.241 nan 8.230 nan 0.000 0.565 195 K N 0.839 121.254 120.400 0.025 0.000 2.220 195 K HA 0.329 4.649 4.320 0.000 0.000 0.283 195 K C -1.197 175.421 176.600 0.030 0.000 1.098 195 K CA -0.124 56.178 56.287 0.026 0.000 0.928 195 K CB 0.466 32.981 32.500 0.025 0.000 1.214 195 K HN 0.293 nan 8.250 nan 0.000 0.442 196 V N 4.478 124.410 119.914 0.029 0.000 2.407 196 V HA 0.530 4.650 4.120 0.000 0.000 0.278 196 V C 0.359 176.479 176.094 0.043 0.000 1.037 196 V CA -0.281 62.039 62.300 0.034 0.000 0.900 196 V CB 0.969 32.807 31.823 0.026 0.000 0.983 196 V HN 0.834 nan 8.190 nan 0.000 0.459 197 G N 3.979 112.813 108.800 0.057 0.000 2.621 197 G HA2 0.343 4.303 3.960 0.000 0.000 0.271 197 G HA3 0.343 4.303 3.960 0.000 0.000 0.271 197 G C 0.095 175.054 174.900 0.099 0.000 1.236 197 G CA 0.073 45.219 45.100 0.078 0.000 0.958 197 G HN 0.981 nan 8.290 nan 0.000 0.512 198 T N 1.477 116.109 114.554 0.130 0.000 2.814 198 T HA 0.421 4.771 4.350 0.000 0.000 0.297 198 T C -2.096 172.761 174.700 0.261 0.000 0.956 198 T CA -1.423 60.770 62.100 0.155 0.000 1.123 198 T CB 0.876 69.819 68.868 0.125 0.000 0.902 198 T HN 0.290 nan 8.240 nan 0.000 0.528 199 P HA 0.330 nan 4.420 nan 0.000 0.276 199 P C -0.998 176.461 177.300 0.265 0.000 1.235 199 P CA -0.244 62.948 63.100 0.153 0.000 0.772 199 P CB 0.168 31.928 31.700 0.100 0.000 0.871 200 F N 0.921 120.940 119.950 0.115 0.000 2.662 200 F HA 0.681 5.209 4.527 0.000 0.000 0.312 200 F C -1.973 173.941 175.800 0.190 0.000 1.113 200 F CA -1.736 56.343 58.000 0.132 0.000 0.951 200 F CB 1.300 40.349 39.000 0.083 0.000 1.344 200 F HN 0.149 nan 8.300 nan 0.000 0.462 201 F N 2.727 122.801 119.950 0.207 0.000 2.403 201 F HA 0.699 5.226 4.527 0.000 0.000 0.355 201 F C -1.279 174.606 175.800 0.142 0.000 1.119 201 F CA -0.987 57.063 58.000 0.083 0.000 1.007 201 F CB 1.330 40.366 39.000 0.059 0.000 1.194 201 F HN 0.439 nan 8.300 nan 0.000 0.443 202 V N 7.237 126.883 119.914 -0.446 0.000 2.389 202 V HA 0.284 4.404 4.120 0.000 0.000 0.264 202 V C 0.372 175.939 176.094 -0.878 0.000 1.049 202 V CA -0.502 61.555 62.300 -0.405 0.000 0.932 202 V CB 0.804 32.542 31.823 -0.143 0.000 1.011 202 V HN 0.687 nan 8.190 nan 0.000 0.475 203 R N 3.973 124.076 120.500 -0.662 0.000 2.491 203 R HA 0.230 4.570 4.340 0.000 0.000 0.283 203 R C -0.428 175.638 176.300 -0.390 0.000 1.072 203 R CA -0.086 55.631 56.100 -0.639 0.000 1.048 203 R CB 0.056 30.105 30.300 -0.419 0.000 0.983 203 R HN 0.664 nan 8.270 nan 0.000 0.450 204 Y N -0.682 119.434 120.300 -0.305 0.000 3.477 204 Y HA -0.199 4.351 4.550 0.000 0.000 0.216 204 Y C 0.430 176.296 175.900 -0.057 0.000 1.296 204 Y CA 0.871 58.753 58.100 -0.364 0.000 1.535 204 Y CB -2.086 36.301 38.460 -0.122 0.000 1.482 204 Y HN 0.782 nan 8.280 nan 0.000 0.597 205 G N 1.132 109.929 108.800 -0.005 0.000 2.372 205 G HA2 0.641 4.601 3.960 0.000 0.000 0.283 205 G HA3 0.641 4.601 3.960 0.000 0.000 0.283 205 G C 0.012 175.041 174.900 0.215 0.000 1.177 205 G CA -1.007 44.144 45.100 0.084 0.000 0.842 205 G HN 0.250 nan 8.290 nan 0.000 0.503 206 R N 1.462 122.068 120.500 0.176 0.000 2.778 206 R HA 0.358 4.698 4.340 0.000 0.000 0.277 206 R C 1.071 177.369 176.300 -0.003 0.000 0.977 206 R CA -0.849 55.302 56.100 0.085 0.000 0.950 206 R CB 1.841 32.159 30.300 0.029 0.000 1.165 206 R HN 0.444 nan 8.270 nan 0.000 0.474 207 V N -0.689 119.174 119.914 -0.085 0.000 2.970 207 V HA -0.081 4.039 4.120 0.000 0.000 0.260 207 V C 1.265 177.304 176.094 -0.092 0.000 1.100 207 V CA 1.167 63.388 62.300 -0.133 0.000 1.122 207 V CB -0.568 31.006 31.823 -0.415 0.000 0.721 207 V HN 0.666 nan 8.190 nan 0.000 0.483 208 K N -0.028 120.327 120.400 -0.076 0.000 2.555 208 K HA 0.198 4.518 4.320 0.000 0.000 0.193 208 K C 1.784 178.378 176.600 -0.011 0.000 1.032 208 K CA 1.104 57.365 56.287 -0.043 0.000 1.004 208 K CB -0.174 32.301 32.500 -0.043 0.000 0.804 208 K HN 0.560 nan 8.250 nan 0.000 0.496 209 I N 2.123 122.694 120.570 0.001 0.000 2.614 209 I HA -0.245 3.925 4.170 0.000 0.000 0.258 209 I C 2.283 178.422 176.117 0.037 0.000 1.189 209 I CA 1.228 62.543 61.300 0.025 0.000 1.462 209 I CB 0.068 38.090 38.000 0.038 0.000 1.092 209 I HN 0.206 nan 8.210 nan 0.000 0.442 210 E N -0.366 119.850 120.200 0.027 0.000 2.427 210 E HA -0.199 4.151 4.350 0.000 0.000 0.196 210 E C 1.043 177.664 176.600 0.035 0.000 1.028 210 E CA 0.869 57.292 56.400 0.040 0.000 0.864 210 E CB -0.180 29.541 29.700 0.035 0.000 0.813 210 E HN 0.463 nan 8.360 nan 0.000 0.514 211 D N 1.278 121.691 120.400 0.021 0.000 2.162 211 D HA -0.155 4.485 4.640 0.000 0.000 0.203 211 D C 1.878 178.188 176.300 0.016 0.000 0.967 211 D CA 0.878 54.886 54.000 0.014 0.000 0.840 211 D CB -0.195 40.609 40.800 0.005 0.000 0.972 211 D HN 0.320 nan 8.370 nan 0.000 0.482 212 Q N 0.121 119.934 119.800 0.023 0.000 2.123 212 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 212 Q C 2.246 178.267 176.000 0.036 0.000 0.966 212 Q CA 0.649 56.466 55.803 0.024 0.000 0.845 212 Q CB 0.046 28.799 28.738 0.025 0.000 0.907 212 Q HN 0.246 nan 8.270 nan 0.000 0.439 213 I N -0.089 120.520 120.570 0.065 0.000 2.315 213 I HA -0.179 3.991 4.170 0.000 0.000 0.248 213 I C 2.228 178.391 176.117 0.077 0.000 1.117 213 I CA 1.109 62.473 61.300 0.107 0.000 1.404 213 I CB -0.410 37.713 38.000 0.205 0.000 1.071 213 I HN 0.310 nan 8.210 nan 0.000 0.419 214 G N -0.132 108.697 108.800 0.048 0.000 2.432 214 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 214 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 214 G C 1.584 176.482 174.900 -0.002 0.000 1.135 214 G CA 0.439 45.548 45.100 0.016 0.000 0.767 214 G HN 0.370 nan 8.290 nan 0.000 0.550 215 E N -0.273 119.928 120.200 0.001 0.000 2.112 215 E HA 0.021 4.371 4.350 0.000 0.000 0.190 215 E C 2.511 179.107 176.600 -0.006 0.000 0.979 215 E CA 0.283 56.679 56.400 -0.007 0.000 0.814 215 E CB -0.001 29.697 29.700 -0.004 0.000 0.762 215 E HN 0.473 nan 8.360 nan 0.000 0.460 216 I N 0.707 121.277 120.570 -0.001 0.000 2.193 216 I HA -0.243 3.928 4.170 0.000 0.000 0.240 216 I C 2.254 178.364 176.117 -0.012 0.000 1.084 216 I CA 0.971 62.265 61.300 -0.010 0.000 1.365 216 I CB 0.001 37.991 38.000 -0.017 0.000 1.064 216 I HN 0.046 nan 8.210 nan 0.000 0.410 217 L N 0.035 121.257 121.223 -0.001 0.000 2.341 217 L HA 0.141 4.481 4.340 0.000 0.000 0.214 217 L C 1.271 178.143 176.870 0.003 0.000 1.115 217 L CA 0.690 55.531 54.840 0.001 0.000 0.820 217 L CB -0.172 41.904 42.059 0.029 0.000 0.944 217 L HN 0.520 nan 8.230 nan 0.000 0.452 218 G N 0.223 109.021 108.800 -0.003 0.000 2.165 218 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 218 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 218 G C 0.173 175.059 174.900 -0.023 0.000 1.035 218 G CA -0.079 45.011 45.100 -0.016 0.000 0.744 218 G HN 0.459 nan 8.290 nan 0.000 0.501 219 A N -0.076 122.731 122.820 -0.021 0.000 2.363 219 A HA 0.717 5.037 4.320 0.000 0.000 0.270 219 A C 1.440 178.973 177.584 -0.085 0.000 1.121 219 A CA 0.329 52.353 52.037 -0.022 0.000 0.800 219 A CB 0.554 19.561 19.000 0.013 0.000 1.052 219 A HN 0.227 nan 8.150 nan 0.000 0.493 220 K N 1.252 121.603 120.400 -0.081 0.000 2.031 220 K HA 0.024 4.345 4.320 0.000 0.000 0.205 220 K C 0.136 176.642 176.600 -0.158 0.000 1.049 220 K CA 1.146 57.328 56.287 -0.175 0.000 0.939 220 K CB -0.308 32.182 32.500 -0.017 0.000 0.717 220 K HN 0.476 nan 8.250 nan 0.000 0.438 221 V N 2.562 122.476 119.914 -0.000 0.000 2.487 221 V HA 0.218 4.338 4.120 0.000 0.000 0.298 221 V C -0.385 175.729 176.094 0.034 0.000 1.028 221 V CA -0.947 61.382 62.300 0.049 0.000 0.860 221 V CB 2.015 33.902 31.823 0.107 0.000 0.991 221 V HN -0.151 nan 8.190 nan 0.000 0.427 222 V N 6.087 126.020 119.914 0.033 0.000 2.370 222 V HA 0.489 4.609 4.120 0.000 0.000 0.279 222 V C -0.019 176.102 176.094 0.046 0.000 1.029 222 V CA -0.486 61.837 62.300 0.039 0.000 0.870 222 V CB 1.728 33.575 31.823 0.039 0.000 0.984 222 V HN 0.773 nan 8.190 nan 0.000 0.451 223 I N 6.764 127.353 120.570 0.032 0.000 2.362 223 I HA 0.563 4.734 4.170 0.000 0.000 0.289 223 I C -1.275 174.851 176.117 0.015 0.000 0.994 223 I CA -0.758 60.561 61.300 0.032 0.000 1.158 223 I CB 1.613 39.627 38.000 0.022 0.000 1.315 223 I HN 0.674 nan 8.210 nan 0.000 0.451 224 L N 8.569 129.821 121.223 0.048 0.000 2.298 224 L HA 0.515 4.855 4.340 0.000 0.000 0.284 224 L C -1.452 175.463 176.870 0.075 0.000 1.013 224 L CA -0.360 54.507 54.840 0.044 0.000 0.824 224 L CB 1.333 43.435 42.059 0.073 0.000 1.221 224 L HN 0.569 nan 8.230 nan 0.000 0.418 225 L N 6.426 127.679 121.223 0.049 0.000 2.257 225 L HA 0.678 5.018 4.340 0.000 0.000 0.290 225 L C -0.397 176.531 176.870 0.096 0.000 1.044 225 L CA -0.537 54.344 54.840 0.069 0.000 0.810 225 L CB 1.430 43.530 42.059 0.068 0.000 1.193 225 L HN 0.475 nan 8.230 nan 0.000 0.425 226 V N 2.090 122.074 119.914 0.116 0.000 2.971 226 V HA 0.690 4.810 4.120 0.000 0.000 0.309 226 V C 0.100 176.267 176.094 0.122 0.000 1.130 226 V CA -0.409 61.968 62.300 0.127 0.000 0.964 226 V CB 2.372 34.296 31.823 0.169 0.000 1.029 226 V HN 0.750 nan 8.190 nan 0.000 0.427 227 G N 4.391 113.250 108.800 0.098 0.000 2.354 227 G HA2 0.409 4.369 3.960 0.000 0.000 0.266 227 G HA3 0.409 4.369 3.960 0.000 0.000 0.266 227 G C 0.006 174.971 174.900 0.107 0.000 1.242 227 G CA -0.050 45.098 45.100 0.080 0.000 0.923 227 G HN 0.952 nan 8.290 nan 0.000 0.476 228 E N 2.834 123.095 120.200 0.101 0.000 2.371 228 E HA 0.200 4.550 4.350 0.000 0.000 0.257 228 E C 0.431 177.076 176.600 0.074 0.000 1.134 228 E CA -0.890 55.575 56.400 0.109 0.000 0.919 228 E CB 0.979 30.741 29.700 0.103 0.000 1.025 228 E HN 0.542 nan 8.360 nan 0.000 0.438 229 R N 1.470 122.016 120.500 0.077 0.000 2.640 229 R HA 0.122 4.463 4.340 0.000 0.000 0.270 229 R C -2.400 173.920 176.300 0.034 0.000 1.024 229 R CA -1.067 55.071 56.100 0.062 0.000 1.085 229 R CB -0.773 29.563 30.300 0.061 0.000 0.963 229 R HN 0.299 nan 8.270 nan 0.000 0.426 230 P HA 0.167 nan 4.420 nan 0.000 0.271 230 P C -0.148 177.151 177.300 -0.002 0.000 1.216 230 P CA -0.033 63.066 63.100 -0.002 0.000 0.771 230 P CB 0.895 32.592 31.700 -0.004 0.000 0.864 231 G N 1.493 110.279 108.800 -0.024 0.000 2.543 231 G HA2 0.187 4.147 3.960 0.000 0.000 0.290 231 G HA3 0.187 4.147 3.960 0.000 0.000 0.290 231 G C 0.792 175.670 174.900 -0.036 0.000 1.310 231 G CA -0.689 44.397 45.100 -0.024 0.000 1.025 231 G HN 0.500 nan 8.290 nan 0.000 0.502 232 L N -0.316 120.871 121.223 -0.059 0.000 2.005 232 L HA 0.020 4.360 4.340 0.000 0.000 0.207 232 L C 2.544 179.356 176.870 -0.097 0.000 1.072 232 L CA 1.888 56.662 54.840 -0.110 0.000 0.744 232 L CB -0.290 41.631 42.059 -0.230 0.000 0.895 232 L HN 0.656 nan 8.230 nan 0.000 0.433 233 G N -1.729 107.024 108.800 -0.078 0.000 3.088 233 G HA2 0.002 3.962 3.960 0.000 0.000 0.217 233 G HA3 0.002 3.962 3.960 0.000 0.000 0.217 233 G C 0.307 175.177 174.900 -0.049 0.000 1.159 233 G CA -0.017 45.049 45.100 -0.057 0.000 0.760 233 G HN 0.306 nan 8.290 nan 0.000 0.550 234 Q N -0.003 119.759 119.800 -0.064 0.000 2.364 234 Q HA 0.341 4.681 4.340 0.000 0.000 0.257 234 Q C -1.269 174.663 176.000 -0.113 0.000 0.956 234 Q CA -0.374 55.371 55.803 -0.096 0.000 0.924 234 Q CB 1.397 30.066 28.738 -0.116 0.000 1.413 234 Q HN -0.010 nan 8.270 nan 0.000 0.418 235 S N 2.560 118.186 115.700 -0.123 0.000 2.787 235 S HA 0.059 4.529 4.470 0.000 0.000 0.255 235 S C 0.214 174.745 174.600 -0.115 0.000 1.051 235 S CA 0.036 58.175 58.200 -0.101 0.000 1.124 235 S CB 0.411 63.568 63.200 -0.071 0.000 1.104 235 S HN 0.689 nan 8.310 nan 0.000 0.623 236 E N 0.912 121.010 120.200 -0.171 0.000 2.451 236 E HA 0.272 4.622 4.350 0.000 0.000 0.194 236 E C 0.012 176.515 176.600 -0.160 0.000 1.027 236 E CA -0.128 56.196 56.400 -0.128 0.000 0.914 236 E CB 0.370 30.029 29.700 -0.068 0.000 1.054 236 E HN 0.074 nan 8.360 nan 0.000 0.461 237 S N 1.591 117.137 115.700 -0.256 0.000 2.430 237 S HA 0.203 4.673 4.470 0.000 0.000 0.282 237 S C -0.273 174.333 174.600 0.010 0.000 1.186 237 S CA -0.600 57.511 58.200 -0.148 0.000 1.060 237 S CB 0.136 63.238 63.200 -0.163 0.000 0.966 237 S HN 0.392 nan 8.310 nan 0.000 0.501 238 L N 5.017 126.284 121.223 0.073 0.000 2.325 238 L HA 0.564 4.905 4.340 0.000 0.000 0.279 238 L C -0.033 176.853 176.870 0.027 0.000 1.054 238 L CA -0.037 54.837 54.840 0.057 0.000 0.804 238 L CB 1.686 43.784 42.059 0.065 0.000 1.200 238 L HN 0.535 nan 8.230 nan 0.000 0.436 239 S N 2.704 118.403 115.700 -0.001 0.000 2.501 239 S HA 0.400 4.870 4.470 0.000 0.000 0.301 239 S C -1.138 173.369 174.600 -0.155 0.000 1.096 239 S CA -0.596 57.522 58.200 -0.138 0.000 1.063 239 S CB 1.413 64.469 63.200 -0.240 0.000 1.042 239 S HN 0.768 nan 8.310 nan 0.000 0.494 240 C N 5.118 124.276 119.300 -0.237 0.000 2.273 240 C HA 0.707 5.167 4.460 0.000 0.000 0.328 240 C C -1.238 173.554 174.990 -0.330 0.000 1.275 240 C CA -0.642 58.273 59.018 -0.172 0.000 1.704 240 C CB -1.630 26.059 27.740 -0.085 0.000 2.326 240 C HN 0.801 nan 8.230 nan 0.000 0.517 241 Y N 4.113 124.425 120.300 0.021 0.000 2.352 241 Y HA 0.657 5.207 4.550 0.000 0.000 0.339 241 Y C 0.491 176.403 175.900 0.020 0.000 0.992 241 Y CA -0.279 57.834 58.100 0.021 0.000 1.100 241 Y CB 1.732 40.205 38.460 0.022 0.000 1.192 241 Y HN 0.964 nan 8.280 nan 0.000 0.458 242 A N 2.543 125.463 122.820 0.167 0.000 2.437 242 A HA 0.768 5.088 4.320 0.000 0.000 0.293 242 A C -1.464 176.185 177.584 0.109 0.000 1.038 242 A CA -0.737 51.365 52.037 0.108 0.000 0.708 242 A CB 0.645 19.687 19.000 0.070 0.000 1.251 242 A HN 0.585 nan 8.150 nan 0.000 0.409 243 V N 0.090 120.063 119.914 0.098 0.000 2.715 243 V HA 0.571 4.691 4.120 0.000 0.000 0.310 243 V C -0.302 175.869 176.094 0.129 0.000 1.054 243 V CA -0.991 61.372 62.300 0.105 0.000 0.928 243 V CB 1.316 33.182 31.823 0.072 0.000 1.007 243 V HN 0.838 nan 8.190 nan 0.000 0.437 244 Y N 3.128 123.447 120.300 0.031 0.000 2.531 244 Y HA 0.374 4.924 4.550 0.000 0.000 0.347 244 Y C 1.191 177.107 175.900 0.026 0.000 1.024 244 Y CA 1.336 59.452 58.100 0.026 0.000 1.306 244 Y CB 0.334 38.807 38.460 0.022 0.000 1.149 244 Y HN 1.172 nan 8.280 nan 0.000 0.527 245 S N 5.747 121.199 115.700 -0.414 0.000 3.766 245 S HA -0.116 4.355 4.470 0.000 0.000 0.416 245 S C -2.618 171.875 174.600 -0.179 0.000 0.902 245 S CA -0.226 57.699 58.200 -0.459 0.000 1.283 245 S CB -0.968 61.695 63.200 -0.894 0.000 0.891 245 S HN 0.737 nan 8.310 nan 0.000 0.556 246 P HA 0.689 nan 4.420 nan 0.000 0.279 246 P C -0.341 176.943 177.300 -0.027 0.000 1.252 246 P CA -0.496 62.585 63.100 -0.032 0.000 0.811 246 P CB 0.860 32.555 31.700 -0.009 0.000 1.035 247 R N 0.964 121.458 120.500 -0.010 0.000 2.548 247 R HA 0.407 4.747 4.340 0.000 0.000 0.280 247 R C 1.225 177.524 176.300 -0.001 0.000 1.061 247 R CA -0.343 55.752 56.100 -0.008 0.000 0.915 247 R CB 1.104 31.399 30.300 -0.007 0.000 1.210 247 R HN 0.316 nan 8.270 nan 0.000 0.442 248 M N 1.570 121.169 119.600 -0.001 0.000 2.229 248 M HA -0.024 4.456 4.480 0.000 0.000 0.264 248 M C 1.656 177.955 176.300 -0.000 0.000 1.063 248 M CA 2.029 57.329 55.300 -0.000 0.000 1.114 248 M CB -0.015 32.585 32.600 -0.000 0.000 1.387 248 M HN 0.771 nan 8.290 nan 0.000 0.420 249 A N -0.029 122.791 122.820 0.000 0.000 1.970 249 A HA -0.104 4.216 4.320 0.000 0.000 0.216 249 A C 2.237 179.823 177.584 0.003 0.000 1.170 249 A CA 1.929 53.967 52.037 0.001 0.000 0.645 249 A CB -0.732 18.269 19.000 0.001 0.000 0.816 249 A HN 0.553 nan 8.150 nan 0.000 0.447 250 T N -4.732 109.825 114.554 0.005 0.000 3.046 250 T HA 0.119 4.469 4.350 0.000 0.000 0.242 250 T C 1.041 175.748 174.700 0.012 0.000 1.018 250 T CA 1.054 63.159 62.100 0.009 0.000 1.131 250 T CB -0.572 68.303 68.868 0.011 0.000 0.904 250 T HN 0.201 nan 8.240 nan 0.000 0.459 251 T N 2.479 117.040 114.554 0.012 0.000 2.910 251 T HA 0.568 4.918 4.350 0.000 0.000 0.293 251 T C -0.018 174.691 174.700 0.014 0.000 1.015 251 T CA -0.227 61.883 62.100 0.018 0.000 1.094 251 T CB 0.801 69.681 68.868 0.021 0.000 0.968 251 T HN 0.524 nan 8.240 nan 0.000 0.521 252 V N 2.349 122.275 119.914 0.019 0.000 3.204 252 V HA 0.680 4.800 4.120 0.000 0.000 0.316 252 V C 1.226 177.330 176.094 0.017 0.000 1.160 252 V CA -0.728 61.581 62.300 0.014 0.000 1.044 252 V CB 1.400 33.232 31.823 0.015 0.000 1.136 252 V HN 0.760 nan 8.190 nan 0.000 0.455 253 E N 0.942 121.148 120.200 0.011 0.000 2.208 253 E HA 0.061 4.411 4.350 0.000 0.000 0.193 253 E C 1.948 178.571 176.600 0.038 0.000 0.988 253 E CA 1.810 58.219 56.400 0.014 0.000 0.828 253 E CB -0.495 29.205 29.700 0.001 0.000 0.763 253 E HN 0.945 nan 8.360 nan 0.000 0.478 254 A N 0.604 123.445 122.820 0.035 0.000 2.067 254 A HA -0.141 4.179 4.320 0.000 0.000 0.219 254 A C 1.365 178.978 177.584 0.049 0.000 1.158 254 A CA 1.514 53.576 52.037 0.041 0.000 0.661 254 A CB -0.269 18.750 19.000 0.031 0.000 0.801 254 A HN 0.136 nan 8.150 nan 0.000 0.452 255 D N -0.030 120.400 120.400 0.050 0.000 2.347 255 D HA -0.004 4.636 4.640 0.000 0.000 0.215 255 D C 0.596 176.942 176.300 0.076 0.000 0.976 255 D CA 0.397 54.433 54.000 0.061 0.000 0.884 255 D CB -0.017 40.819 40.800 0.059 0.000 0.915 255 D HN 0.519 nan 8.370 nan 0.000 0.526 256 R N 0.490 121.040 120.500 0.084 0.000 2.410 256 R HA 0.370 4.710 4.340 0.000 0.000 0.288 256 R C 0.010 176.374 176.300 0.107 0.000 1.051 256 R CA -0.190 55.977 56.100 0.112 0.000 1.021 256 R CB 0.521 30.913 30.300 0.153 0.000 1.032 256 R HN -0.186 nan 8.270 nan 0.000 0.481 257 T N 1.762 116.373 114.554 0.095 0.000 2.749 257 T HA 0.084 4.434 4.350 0.000 0.000 0.295 257 T C -0.013 174.720 174.700 0.055 0.000 0.936 257 T CA -0.424 61.715 62.100 0.064 0.000 1.060 257 T CB 0.607 69.497 68.868 0.037 0.000 0.904 257 T HN 0.561 nan 8.240 nan 0.000 0.500 258 C N 5.403 124.718 119.300 0.025 0.000 2.369 258 C HA 0.755 5.215 4.460 0.000 0.000 0.358 258 C C 0.174 175.086 174.990 -0.131 0.000 1.274 258 C CA -0.946 57.993 59.018 -0.132 0.000 1.935 258 C CB -1.460 26.226 27.740 -0.090 0.000 2.431 258 C HN 0.942 nan 8.230 nan 0.000 0.545 259 I N 6.314 126.768 120.570 -0.193 0.000 2.418 259 I HA 0.614 4.784 4.170 0.000 0.000 0.287 259 I C 0.034 176.051 176.117 -0.166 0.000 1.008 259 I CA 0.408 61.627 61.300 -0.135 0.000 1.104 259 I CB 1.607 39.557 38.000 -0.083 0.000 1.264 259 I HN 0.853 nan 8.210 nan 0.000 0.438 260 S N 3.431 119.065 115.700 -0.110 0.000 2.751 260 S HA 0.574 5.044 4.470 0.000 0.000 0.310 260 S C -0.006 174.585 174.600 -0.014 0.000 1.128 260 S CA -0.359 57.791 58.200 -0.084 0.000 0.931 260 S CB 1.227 64.389 63.200 -0.062 0.000 1.177 260 S HN 0.843 nan 8.310 nan 0.000 0.530 261 N N -0.575 118.152 118.700 0.045 0.000 2.727 261 N HA -0.145 4.595 4.740 0.000 0.000 0.249 261 N C -0.993 174.582 175.510 0.108 0.000 1.048 261 N CA 0.789 53.920 53.050 0.135 0.000 0.714 261 N CB -1.638 36.903 38.487 0.090 0.000 0.959 261 N HN 0.648 nan 8.380 nan 0.000 0.544 262 I N 1.388 122.021 120.570 0.105 0.000 2.311 262 I HA 0.148 4.318 4.170 0.000 0.000 0.297 262 I C 0.954 177.188 176.117 0.194 0.000 1.131 262 I CA 0.030 61.372 61.300 0.069 0.000 1.289 262 I CB -0.352 37.667 38.000 0.032 0.000 1.446 262 I HN 0.362 nan 8.210 nan 0.000 0.524 263 H N 2.044 121.113 119.070 -0.002 0.000 3.110 263 H HA 0.354 4.910 4.556 0.000 0.000 0.277 263 H C 0.193 175.523 175.328 0.003 0.000 1.571 263 H CA -0.839 55.211 56.048 0.004 0.000 1.206 263 H CB 0.390 30.154 29.762 0.005 0.000 1.852 263 H HN 0.082 nan 8.280 nan 0.000 0.629 264 Q N -0.010 119.830 119.800 0.067 0.000 2.297 264 Q HA 0.164 4.505 4.340 0.000 0.000 0.204 264 Q C 1.597 177.549 176.000 -0.080 0.000 0.962 264 Q CA 1.799 57.600 55.803 -0.002 0.000 0.879 264 Q CB -0.194 28.575 28.738 0.050 0.000 0.947 264 Q HN 0.827 nan 8.270 nan 0.000 0.462 265 G N -1.514 107.195 108.800 -0.152 0.000 3.337 265 G HA2 0.394 4.354 3.960 0.000 0.000 0.246 265 G HA3 0.394 4.354 3.960 0.000 0.000 0.246 265 G C 0.465 175.107 174.900 -0.429 0.000 1.131 265 G CA 0.240 45.234 45.100 -0.177 0.000 0.773 265 G HN 0.398 nan 8.290 nan 0.000 0.544 266 G N -0.249 108.100 108.800 -0.752 0.000 3.410 266 G HA2 0.401 4.361 3.960 0.000 0.000 0.189 266 G HA3 0.401 4.361 3.960 0.000 0.000 0.189 266 G C 0.003 174.761 174.900 -0.236 0.000 1.404 266 G CA 0.314 45.136 45.100 -0.464 0.000 0.898 266 G HN 0.225 nan 8.290 nan 0.000 0.650 267 T N 2.289 116.742 114.554 -0.168 0.000 2.761 267 T HA 0.513 4.863 4.350 0.000 0.000 0.296 267 T C -2.470 172.177 174.700 -0.088 0.000 0.934 267 T CA -1.335 60.705 62.100 -0.100 0.000 1.091 267 T CB 0.903 69.733 68.868 -0.063 0.000 0.896 267 T HN 0.034 nan 8.240 nan 0.000 0.515 268 P HA 0.153 nan 4.420 nan 0.000 0.266 268 P C -2.052 175.234 177.300 -0.023 0.000 1.195 268 P CA -1.328 61.748 63.100 -0.040 0.000 0.768 268 P CB 0.255 31.936 31.700 -0.032 0.000 0.838 269 P HA -0.143 nan 4.420 nan 0.000 0.218 269 P C 1.341 178.632 177.300 -0.016 0.000 1.148 269 P CA 1.048 64.146 63.100 -0.003 0.000 0.822 269 P CB -0.083 31.625 31.700 0.014 0.000 0.784 270 V N 0.137 120.042 119.914 -0.015 0.000 2.307 270 V HA -0.236 3.885 4.120 0.000 0.000 0.245 270 V C 2.488 178.570 176.094 -0.021 0.000 1.045 270 V CA 1.898 64.186 62.300 -0.020 0.000 1.024 270 V CB -1.125 30.689 31.823 -0.015 0.000 0.651 270 V HN 0.192 nan 8.190 nan 0.000 0.449 271 E N 0.245 120.432 120.200 -0.021 0.000 2.085 271 E HA -0.228 4.122 4.350 0.000 0.000 0.194 271 E C 2.119 178.705 176.600 -0.023 0.000 0.994 271 E CA 1.452 57.839 56.400 -0.022 0.000 0.801 271 E CB -0.173 29.512 29.700 -0.025 0.000 0.743 271 E HN 0.575 nan 8.360 nan 0.000 0.453 272 A N 0.528 123.333 122.820 -0.025 0.000 2.123 272 A HA 0.167 4.487 4.320 0.000 0.000 0.214 272 A C 2.211 179.780 177.584 -0.024 0.000 1.152 272 A CA 1.038 53.060 52.037 -0.025 0.000 0.728 272 A CB -0.260 18.725 19.000 -0.025 0.000 0.814 272 A HN 0.370 nan 8.150 nan 0.000 0.464 273 A N 0.205 123.010 122.820 -0.025 0.000 1.902 273 A HA 0.146 4.467 4.320 0.000 0.000 0.217 273 A C 2.422 179.993 177.584 -0.023 0.000 1.181 273 A CA 1.909 53.929 52.037 -0.028 0.000 0.623 273 A CB -0.831 18.148 19.000 -0.035 0.000 0.818 273 A HN 0.973 nan 8.150 nan 0.000 0.443 274 A N -1.169 121.639 122.820 -0.020 0.000 1.968 274 A HA 0.101 4.421 4.320 0.000 0.000 0.217 274 A C 2.178 179.753 177.584 -0.015 0.000 1.169 274 A CA 1.508 53.535 52.037 -0.017 0.000 0.638 274 A CB -0.659 18.332 19.000 -0.016 0.000 0.812 274 A HN 0.555 nan 8.150 nan 0.000 0.446 275 V N -0.328 119.576 119.914 -0.017 0.000 2.951 275 V HA -0.048 4.072 4.120 0.000 0.000 0.255 275 V C 2.048 178.134 176.094 -0.014 0.000 1.088 275 V CA 1.269 63.559 62.300 -0.016 0.000 1.109 275 V CB -0.318 31.493 31.823 -0.020 0.000 0.724 275 V HN 0.573 nan 8.190 nan 0.000 0.471 276 I N -1.272 119.288 120.570 -0.015 0.000 2.400 276 I HA -0.096 4.074 4.170 0.000 0.000 0.248 276 I C 2.310 178.425 176.117 -0.003 0.000 1.109 276 I CA 0.866 62.160 61.300 -0.011 0.000 1.425 276 I CB -0.231 37.761 38.000 -0.014 0.000 1.094 276 I HN 0.105 nan 8.210 nan 0.000 0.425 277 V N 1.092 121.002 119.914 -0.006 0.000 2.332 277 V HA -0.357 3.763 4.120 0.000 0.000 0.248 277 V C 2.190 178.285 176.094 0.001 0.000 1.055 277 V CA 2.505 64.804 62.300 -0.001 0.000 1.038 277 V CB -0.680 31.140 31.823 -0.006 0.000 0.651 277 V HN 0.501 nan 8.190 nan 0.000 0.450 278 D N -0.405 119.993 120.400 -0.003 0.000 2.149 278 D HA -0.208 4.433 4.640 0.000 0.000 0.198 278 D C 1.953 178.252 176.300 -0.001 0.000 0.990 278 D CA 1.267 55.265 54.000 -0.003 0.000 0.839 278 D CB -0.094 40.702 40.800 -0.007 0.000 0.948 278 D HN 0.322 nan 8.370 nan 0.000 0.460 279 L N -0.024 121.199 121.223 0.000 0.000 2.109 279 L HA 0.127 4.467 4.340 0.000 0.000 0.207 279 L C 2.093 178.972 176.870 0.015 0.000 1.086 279 L CA 1.729 56.572 54.840 0.004 0.000 0.760 279 L CB -0.641 41.419 42.059 0.003 0.000 0.910 279 L HN 0.098 nan 8.230 nan 0.000 0.437 280 A N 0.304 123.136 122.820 0.020 0.000 1.930 280 A HA -0.200 4.120 4.320 0.000 0.000 0.217 280 A C 2.231 179.837 177.584 0.037 0.000 1.175 280 A CA 1.718 53.777 52.037 0.036 0.000 0.627 280 A CB -0.516 18.504 19.000 0.033 0.000 0.815 280 A HN 0.637 nan 8.150 nan 0.000 0.443 281 K N -0.913 119.500 120.400 0.021 0.000 2.305 281 K HA 0.077 4.397 4.320 0.000 0.000 0.199 281 K C 1.874 178.475 176.600 0.001 0.000 1.047 281 K CA 0.718 57.014 56.287 0.015 0.000 0.976 281 K CB -0.100 32.406 32.500 0.010 0.000 0.765 281 K HN 0.283 nan 8.250 nan 0.000 0.474 282 R N 0.469 120.966 120.500 -0.004 0.000 2.115 282 R HA 0.133 4.474 4.340 0.000 0.000 0.226 282 R C 2.246 178.523 176.300 -0.038 0.000 1.100 282 R CA 1.448 57.537 56.100 -0.019 0.000 0.980 282 R CB -0.177 30.115 30.300 -0.015 0.000 0.875 282 R HN 0.245 nan 8.270 nan 0.000 0.445 283 M N 0.041 119.631 119.600 -0.018 0.000 2.132 283 M HA -0.144 4.336 4.480 0.000 0.000 0.263 283 M C 1.930 178.165 176.300 -0.108 0.000 1.065 283 M CA 1.548 56.826 55.300 -0.037 0.000 1.122 283 M CB -0.028 32.615 32.600 0.071 0.000 1.365 283 M HN 0.143 nan 8.290 nan 0.000 0.411 284 L N -0.589 120.629 121.223 -0.008 0.000 2.217 284 L HA -0.152 4.188 4.340 0.000 0.000 0.211 284 L C 2.121 178.958 176.870 -0.055 0.000 1.107 284 L CA 1.037 55.888 54.840 0.019 0.000 0.783 284 L CB -0.334 41.769 42.059 0.073 0.000 0.919 284 L HN 0.270 nan 8.230 nan 0.000 0.442 285 E N -0.319 119.844 120.200 -0.062 0.000 2.046 285 E HA -0.220 4.130 4.350 0.000 0.000 0.190 285 E C 2.141 178.676 176.600 -0.109 0.000 0.982 285 E CA 1.029 57.391 56.400 -0.063 0.000 0.800 285 E CB 0.073 29.748 29.700 -0.042 0.000 0.756 285 E HN 0.445 nan 8.360 nan 0.000 0.449 286 Q N 0.063 119.773 119.800 -0.152 0.000 2.432 286 Q HA 0.033 4.374 4.340 0.000 0.000 0.205 286 Q C -0.274 175.567 176.000 -0.265 0.000 0.945 286 Q CA 0.175 55.880 55.803 -0.163 0.000 0.924 286 Q CB 0.317 28.977 28.738 -0.130 0.000 1.016 286 Q HN 0.055 nan 8.270 nan 0.000 0.503 287 K N -0.509 119.601 120.400 -0.484 0.000 3.077 287 K HA -0.215 4.105 4.320 0.000 0.000 0.264 287 K C -0.999 175.108 176.600 -0.822 0.000 1.008 287 K CA 0.357 56.059 56.287 -0.976 0.000 0.740 287 K CB -1.458 30.794 32.500 -0.412 0.000 1.273 287 K HN 0.282 nan 8.250 nan 0.000 0.477 288 A N 0.225 122.684 122.820 -0.602 0.000 2.589 288 A HA 0.708 5.029 4.320 0.000 0.000 0.296 288 A C -0.690 176.854 177.584 -0.067 0.000 1.062 288 A CA -0.147 51.774 52.037 -0.193 0.000 0.686 288 A CB 1.701 20.630 19.000 -0.118 0.000 1.282 288 A HN 0.317 nan 8.150 nan 0.000 0.404 289 S N 0.355 116.079 115.700 0.040 0.000 2.564 289 S HA 0.906 5.376 4.470 0.000 0.000 0.274 289 S C 0.582 175.214 174.600 0.053 0.000 1.124 289 S CA 0.304 58.541 58.200 0.062 0.000 0.869 289 S CB 1.179 64.452 63.200 0.121 0.000 1.105 289 S HN 2.836 nan 8.310 nan 0.000 0.472 290 G N 2.019 110.847 108.800 0.045 0.000 2.543 290 G HA2 -0.281 3.679 3.960 0.000 0.000 0.286 290 G HA3 -0.281 3.679 3.960 0.000 0.000 0.286 290 G C 0.602 175.520 174.900 0.031 0.000 1.153 290 G CA 0.188 45.315 45.100 0.044 0.000 0.968 290 G HN 1.077 nan 8.290 nan 0.000 0.544 291 I N 2.909 123.498 120.570 0.032 0.000 3.111 291 I HA 0.006 4.176 4.170 0.000 0.000 0.272 291 I C 1.698 177.825 176.117 0.017 0.000 1.268 291 I CA 1.338 62.652 61.300 0.023 0.000 1.467 291 I CB -0.608 37.407 38.000 0.025 0.000 1.087 291 I HN 0.462 nan 8.210 nan 0.000 0.467 292 N N 0.322 119.033 118.700 0.018 0.000 2.398 292 N HA 0.061 4.801 4.740 0.000 0.000 0.188 292 N C 0.622 176.128 175.510 -0.007 0.000 1.122 292 N CA 0.205 53.261 53.050 0.009 0.000 0.866 292 N CB 0.470 38.966 38.487 0.016 0.000 0.970 292 N HN 0.338 nan 8.380 nan 0.000 0.462 293 M N 0.742 120.339 119.600 -0.005 0.000 2.288 293 M HA 0.069 4.549 4.480 0.000 0.000 0.334 293 M C 1.275 177.568 176.300 -0.013 0.000 1.150 293 M CA -0.258 55.033 55.300 -0.016 0.000 1.118 293 M CB 1.268 33.862 32.600 -0.010 0.000 1.501 293 M HN 0.040 nan 8.290 nan 0.000 0.462 294 T N -0.072 114.471 114.554 -0.018 0.000 2.889 294 T HA 0.300 4.650 4.350 0.000 0.000 0.340 294 T C 0.620 175.314 174.700 -0.010 0.000 1.145 294 T CA -0.795 61.296 62.100 -0.014 0.000 0.986 294 T CB 0.178 69.035 68.868 -0.017 0.000 1.461 294 T HN 0.779 nan 8.240 nan 0.000 0.541 295 R N 0.000 120.494 120.500 -0.009 0.000 2.786 295 R HA 0.000 4.340 4.340 0.000 0.000 0.208 295 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 295 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535