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 2okg_1_A DATA FIRST_RESID 87 DATA SEQUENCE NAKDVLGLTL LEKTLKERLN LKDAIIVSGD SDQSPWVKKE XGRAAVACXK DATA SEQUENCE KRFSGKNIVA VTGGTTIEAV AEXXTPDSKN RELLFVPARG GLGXXXKNQA DATA SEQUENCE NTICAHXAEK ASGTYRLLFV PGQLSQGAYS SIIEEPSVKE VLNTIKSASX DATA SEQUENCE LVHGIGEAKT XAQRRNTPLE DLKKIDDNDA VTEAFGYYFN ADGEVVHKVH DATA SEQUENCE SVGXQLDDID AIPDIIAVAG GSSKAEAIEA YFKKPRNTVL VTDEGAAKKL DATA SEQUENCE LR 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 87 N HA 0.000 nan 4.740 nan 0.000 0.220 87 N C 0.000 175.510 175.510 0.001 0.000 1.280 87 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 87 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 88 A N 2.615 125.436 122.820 0.002 0.000 1.858 88 A HA -0.121 4.199 4.320 0.000 0.000 0.216 88 A C 1.698 179.285 177.584 0.004 0.000 1.190 88 A CA 1.376 53.416 52.037 0.005 0.000 0.617 88 A CB -0.305 18.699 19.000 0.006 0.000 0.827 88 A HN 0.738 nan 8.150 nan 0.000 0.443 89 K N -0.566 119.835 120.400 0.002 0.000 2.209 89 K HA -0.144 4.176 4.320 0.000 0.000 0.204 89 K C 1.326 177.925 176.600 -0.002 0.000 1.048 89 K CA 1.378 57.665 56.287 -0.001 0.000 0.940 89 K CB -0.162 32.336 32.500 -0.004 0.000 0.729 89 K HN 0.447 nan 8.250 nan 0.000 0.451 90 D N -0.041 120.358 120.400 -0.002 0.000 2.103 90 D HA -0.132 4.508 4.640 0.000 0.000 0.199 90 D C 1.965 178.265 176.300 -0.000 0.000 0.978 90 D CA 1.368 55.366 54.000 -0.002 0.000 0.829 90 D CB -0.286 40.513 40.800 -0.002 0.000 0.981 90 D HN 0.122 nan 8.370 nan 0.000 0.464 91 V N -0.665 119.250 119.914 0.002 0.000 2.548 91 V HA -0.080 4.040 4.120 0.000 0.000 0.249 91 V C 2.180 178.277 176.094 0.005 0.000 1.055 91 V CA 1.109 63.411 62.300 0.003 0.000 1.065 91 V CB -0.930 30.895 31.823 0.004 0.000 0.681 91 V HN 0.080 nan 8.190 nan 0.000 0.462 92 L N 1.285 122.512 121.223 0.006 0.000 2.492 92 L HA 0.404 4.744 4.340 0.000 0.000 0.223 92 L C 2.060 178.933 176.870 0.004 0.000 1.132 92 L CA 0.905 55.750 54.840 0.009 0.000 0.850 92 L CB -0.680 41.386 42.059 0.013 0.000 0.966 92 L HN 0.628 nan 8.230 nan 0.000 0.454 93 G N -0.161 108.640 108.800 0.001 0.000 2.148 93 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 93 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 93 G C 0.849 175.746 174.900 -0.005 0.000 0.981 93 G CA 0.476 45.574 45.100 -0.002 0.000 0.670 93 G HN 0.322 nan 8.290 nan 0.000 0.528 94 L N -0.119 121.101 121.223 -0.005 0.000 2.093 94 L HA -0.037 4.303 4.340 0.000 0.000 0.208 94 L C 3.055 179.917 176.870 -0.013 0.000 1.085 94 L CA 1.951 56.786 54.840 -0.009 0.000 0.755 94 L CB -0.829 41.225 42.059 -0.007 0.000 0.904 94 L HN 0.317 nan 8.230 nan 0.000 0.435 95 T N 0.429 114.976 114.554 -0.012 0.000 2.643 95 T HA -0.173 4.177 4.350 0.000 0.000 0.264 95 T C 1.992 176.683 174.700 -0.016 0.000 1.045 95 T CA 1.272 63.363 62.100 -0.015 0.000 1.155 95 T CB -0.301 68.559 68.868 -0.012 0.000 0.863 95 T HN 0.174 nan 8.240 nan 0.000 0.420 96 L N 0.204 121.419 121.223 -0.013 0.000 2.042 96 L HA -0.108 4.232 4.340 0.000 0.000 0.210 96 L C 2.523 179.384 176.870 -0.016 0.000 1.076 96 L CA 0.965 55.797 54.840 -0.014 0.000 0.749 96 L CB -0.557 41.496 42.059 -0.010 0.000 0.893 96 L HN 0.223 nan 8.230 nan 0.000 0.432 97 L N 0.046 121.259 121.223 -0.016 0.000 2.017 97 L HA -0.225 4.115 4.340 0.000 0.000 0.208 97 L C 2.450 179.304 176.870 -0.027 0.000 1.073 97 L CA 1.770 56.599 54.840 -0.019 0.000 0.745 97 L CB -0.370 41.680 42.059 -0.016 0.000 0.894 97 L HN 0.196 nan 8.230 nan 0.000 0.432 98 E N -0.715 119.467 120.200 -0.029 0.000 2.118 98 E HA -0.305 4.045 4.350 0.000 0.000 0.195 98 E C 2.133 178.708 176.600 -0.042 0.000 0.992 98 E CA 1.430 57.806 56.400 -0.039 0.000 0.804 98 E CB -0.196 29.481 29.700 -0.038 0.000 0.741 98 E HN 0.427 nan 8.360 nan 0.000 0.458 99 K N 0.483 120.864 120.400 -0.033 0.000 2.097 99 K HA -0.139 4.181 4.320 0.000 0.000 0.206 99 K C 1.914 178.494 176.600 -0.032 0.000 1.049 99 K CA 1.705 57.973 56.287 -0.031 0.000 0.933 99 K CB 0.042 32.528 32.500 -0.024 0.000 0.717 99 K HN 0.023 nan 8.250 nan 0.000 0.442 100 T N 1.452 115.988 114.554 -0.029 0.000 2.896 100 T HA -0.081 4.269 4.350 0.000 0.000 0.263 100 T C 1.639 176.318 174.700 -0.034 0.000 1.050 100 T CA 0.783 62.867 62.100 -0.026 0.000 1.140 100 T CB -0.121 68.735 68.868 -0.020 0.000 0.877 100 T HN 0.123 nan 8.240 nan 0.000 0.457 101 L N 1.577 122.775 121.223 -0.041 0.000 2.083 101 L HA 0.044 4.384 4.340 0.000 0.000 0.209 101 L C 2.297 179.122 176.870 -0.076 0.000 1.083 101 L CA 1.752 56.559 54.840 -0.055 0.000 0.752 101 L CB -0.422 41.599 42.059 -0.063 0.000 0.899 101 L HN 0.087 nan 8.230 nan 0.000 0.433 102 K N -0.661 119.693 120.400 -0.076 0.000 2.217 102 K HA -0.161 4.159 4.320 0.000 0.000 0.202 102 K C 1.847 178.411 176.600 -0.060 0.000 1.051 102 K CA 1.297 57.534 56.287 -0.083 0.000 0.952 102 K CB -0.003 32.452 32.500 -0.076 0.000 0.736 102 K HN 0.443 nan 8.250 nan 0.000 0.453 103 E N -0.246 119.928 120.200 -0.044 0.000 2.208 103 E HA -0.173 4.177 4.350 0.000 0.000 0.193 103 E C 1.926 178.509 176.600 -0.027 0.000 0.988 103 E CA 0.715 57.096 56.400 -0.031 0.000 0.828 103 E CB 0.179 29.864 29.700 -0.024 0.000 0.763 103 E HN 0.127 nan 8.360 nan 0.000 0.478 104 R N 0.183 120.664 120.500 -0.031 0.000 2.087 104 R HA 0.125 4.465 4.340 0.000 0.000 0.216 104 R C 0.494 176.783 176.300 -0.018 0.000 1.114 104 R CA 0.645 56.733 56.100 -0.019 0.000 1.002 104 R CB 0.075 30.365 30.300 -0.017 0.000 0.903 104 R HN -0.056 nan 8.270 nan 0.000 0.445 105 L N 0.820 122.019 121.223 -0.040 0.000 2.400 105 L HA 0.380 4.720 4.340 0.000 0.000 0.264 105 L C -0.489 176.350 176.870 -0.053 0.000 1.061 105 L CA -1.022 53.796 54.840 -0.036 0.000 0.799 105 L CB 1.256 43.259 42.059 -0.094 0.000 1.240 105 L HN 0.118 nan 8.230 nan 0.000 0.461 106 N N 1.846 120.542 118.700 -0.006 0.000 2.448 106 N HA 0.437 5.177 4.740 0.000 0.000 0.250 106 N C -1.294 174.170 175.510 -0.076 0.000 1.136 106 N CA 0.108 53.156 53.050 -0.004 0.000 0.953 106 N CB 0.161 38.677 38.487 0.050 0.000 1.251 106 N HN 0.282 nan 8.380 nan 0.000 0.502 107 L N 1.454 122.598 121.223 -0.132 0.000 2.431 107 L HA 0.327 4.667 4.340 0.000 0.000 0.266 107 L C 1.159 177.965 176.870 -0.107 0.000 0.978 107 L CA -0.713 54.005 54.840 -0.203 0.000 0.822 107 L CB 2.434 44.314 42.059 -0.298 0.000 1.310 107 L HN 0.368 nan 8.230 nan 0.000 0.409 108 K N 0.462 120.815 120.400 -0.078 0.000 2.097 108 K HA 0.002 4.322 4.320 0.000 0.000 0.205 108 K C -0.261 176.302 176.600 -0.062 0.000 1.050 108 K CA 1.226 57.484 56.287 -0.049 0.000 0.938 108 K CB 0.396 32.883 32.500 -0.023 0.000 0.718 108 K HN 0.574 nan 8.250 nan 0.000 0.442 109 D N -2.324 118.025 120.400 -0.086 0.000 2.653 109 D HA 0.318 4.958 4.640 0.000 0.000 0.258 109 D C -1.910 174.323 176.300 -0.112 0.000 1.252 109 D CA -0.411 53.539 54.000 -0.083 0.000 0.777 109 D CB 1.947 42.711 40.800 -0.061 0.000 1.339 109 D HN 0.120 nan 8.370 nan 0.000 0.422 110 A N 1.016 123.777 122.820 -0.098 0.000 2.371 110 A HA 0.805 5.125 4.320 0.000 0.000 0.311 110 A C -0.922 176.619 177.584 -0.071 0.000 1.068 110 A CA -0.520 51.455 52.037 -0.103 0.000 0.744 110 A CB 0.801 19.738 19.000 -0.105 0.000 1.239 110 A HN 0.427 nan 8.150 nan 0.000 0.435 111 I N 3.055 123.587 120.570 -0.065 0.000 2.439 111 I HA 0.391 4.561 4.170 0.000 0.000 0.285 111 I C -1.028 175.065 176.117 -0.041 0.000 1.021 111 I CA -0.141 61.130 61.300 -0.047 0.000 1.091 111 I CB 1.556 39.529 38.000 -0.044 0.000 1.242 111 I HN 0.502 nan 8.210 nan 0.000 0.439 112 I N 7.107 127.658 120.570 -0.032 0.000 2.436 112 I HA 0.388 4.558 4.170 0.000 0.000 0.289 112 I C -0.018 176.089 176.117 -0.016 0.000 1.010 112 I CA -0.991 60.293 61.300 -0.026 0.000 1.098 112 I CB 1.987 39.971 38.000 -0.027 0.000 1.266 112 I HN 0.280 nan 8.210 nan 0.000 0.434 113 V N 2.132 122.037 119.914 -0.013 0.000 2.837 113 V HA 0.557 4.677 4.120 0.000 0.000 0.310 113 V C 0.428 176.521 176.094 -0.002 0.000 1.059 113 V CA -0.458 61.842 62.300 -0.001 0.000 1.004 113 V CB 1.545 33.370 31.823 0.005 0.000 1.045 113 V HN 0.721 nan 8.190 nan 0.000 0.465 114 S N 1.953 117.662 115.700 0.016 0.000 2.568 114 S HA 0.602 5.072 4.470 0.000 0.000 0.282 114 S C 0.569 175.167 174.600 -0.004 0.000 1.338 114 S CA 0.576 58.788 58.200 0.019 0.000 1.045 114 S CB 0.344 63.575 63.200 0.052 0.000 0.873 114 S HN 2.245 nan 8.310 nan 0.000 0.516 115 G N 1.447 110.234 108.800 -0.022 0.000 2.655 115 G HA2 -0.011 3.949 3.960 0.000 0.000 0.680 115 G HA3 -0.011 3.949 3.960 0.000 0.000 0.680 115 G C -1.435 173.402 174.900 -0.106 0.000 1.302 115 G CA -0.465 44.593 45.100 -0.072 0.000 0.872 115 G HN 0.749 nan 8.290 nan 0.000 0.540 116 D N -0.554 119.756 120.400 -0.151 0.000 2.471 116 D HA 0.568 5.208 4.640 0.000 0.000 0.245 116 D C 1.629 177.809 176.300 -0.200 0.000 1.116 116 D CA 0.327 54.246 54.000 -0.135 0.000 0.853 116 D CB 1.200 41.942 40.800 -0.097 0.000 1.123 116 D HN 0.779 nan 8.370 nan 0.000 0.540 117 S N 2.373 117.966 115.700 -0.180 0.000 2.469 117 S HA -0.151 4.319 4.470 0.000 0.000 0.238 117 S C 1.095 175.601 174.600 -0.157 0.000 0.998 117 S CA 0.593 58.673 58.200 -0.201 0.000 0.957 117 S CB 0.087 63.203 63.200 -0.140 0.000 0.764 117 S HN 0.381 nan 8.310 nan 0.000 0.514 118 D N 1.229 121.559 120.400 -0.116 0.000 2.224 118 D HA 0.015 4.655 4.640 0.000 0.000 0.205 118 D C 2.148 178.391 176.300 -0.094 0.000 0.965 118 D CA 0.844 54.794 54.000 -0.084 0.000 0.852 118 D CB -0.071 40.695 40.800 -0.056 0.000 0.947 118 D HN 0.423 nan 8.370 nan 0.000 0.494 119 Q N -0.492 119.230 119.800 -0.131 0.000 2.390 119 Q HA 0.189 4.530 4.340 0.000 0.000 0.216 119 Q C 0.193 176.076 176.000 -0.194 0.000 0.916 119 Q CA 0.465 56.193 55.803 -0.125 0.000 0.911 119 Q CB 0.729 29.402 28.738 -0.108 0.000 1.035 119 Q HN -0.019 nan 8.270 nan 0.000 0.541 120 S N 2.045 117.524 115.700 -0.369 0.000 2.653 120 S HA 0.291 4.761 4.470 0.000 0.000 0.272 120 S C -2.069 172.118 174.600 -0.689 0.000 1.221 120 S CA -1.001 56.755 58.200 -0.741 0.000 1.149 120 S CB 1.867 64.245 63.200 -1.370 0.000 1.029 120 S HN -0.051 nan 8.310 nan 0.000 0.481 121 P HA -0.118 nan 4.420 nan 0.000 0.216 121 P C 1.343 178.595 177.300 -0.080 0.000 1.150 121 P CA 0.929 63.957 63.100 -0.120 0.000 0.843 121 P CB -0.064 31.652 31.700 0.025 0.000 0.787 122 W N -0.893 120.408 121.300 0.001 0.000 2.468 122 W HA -0.078 4.582 4.660 0.000 0.000 0.262 122 W C 1.191 177.710 176.519 0.000 0.000 1.241 122 W CA 0.368 57.714 57.345 0.001 0.000 1.232 122 W CB -1.928 27.533 29.460 0.000 0.000 1.124 122 W HN -0.277 nan 8.180 nan 0.000 0.597 123 V N 1.934 121.532 119.914 -0.526 0.000 2.490 123 V HA -0.316 3.804 4.120 0.000 0.000 0.250 123 V C 2.749 178.778 176.094 -0.107 0.000 1.061 123 V CA 2.358 64.469 62.300 -0.314 0.000 1.064 123 V CB -1.035 30.537 31.823 -0.419 0.000 0.670 123 V HN 0.345 nan 8.190 nan 0.000 0.461 124 K N 0.361 120.708 120.400 -0.089 0.000 2.152 124 K HA -0.217 4.103 4.320 0.000 0.000 0.206 124 K C 2.144 178.751 176.600 0.011 0.000 1.048 124 K CA 1.486 57.754 56.287 -0.032 0.000 0.933 124 K CB -0.063 32.422 32.500 -0.026 0.000 0.721 124 K HN 0.458 nan 8.250 nan 0.000 0.447 125 K N 0.337 120.767 120.400 0.050 0.000 2.103 125 K HA -0.053 4.268 4.320 0.000 0.000 0.204 125 K C 0.718 177.359 176.600 0.069 0.000 1.052 125 K CA 0.673 57.004 56.287 0.073 0.000 0.945 125 K CB 0.032 32.600 32.500 0.114 0.000 0.722 125 K HN 0.138 nan 8.250 nan 0.000 0.443 129 R N 0.863 121.371 120.500 0.013 0.000 2.096 129 R HA -0.035 4.305 4.340 0.000 0.000 0.240 129 R C 2.762 179.061 176.300 -0.002 0.000 1.139 129 R CA 2.254 58.360 56.100 0.010 0.000 0.952 129 R CB -0.307 30.005 30.300 0.021 0.000 0.854 129 R HN 0.385 nan 8.270 nan 0.000 0.436 130 A N 0.345 123.163 122.820 -0.003 0.000 1.930 130 A HA -0.064 4.256 4.320 0.000 0.000 0.217 130 A C 2.292 179.859 177.584 -0.028 0.000 1.175 130 A CA 1.563 53.592 52.037 -0.015 0.000 0.627 130 A CB -0.582 18.410 19.000 -0.013 0.000 0.815 130 A HN 0.523 nan 8.150 nan 0.000 0.443 131 A N -0.498 122.308 122.820 -0.024 0.000 1.898 131 A HA 0.014 4.334 4.320 0.000 0.000 0.216 131 A C 2.213 179.773 177.584 -0.040 0.000 1.181 131 A CA 1.709 53.727 52.037 -0.032 0.000 0.620 131 A CB -0.948 18.040 19.000 -0.019 0.000 0.819 131 A HN 0.372 nan 8.150 nan 0.000 0.442 132 V N -0.032 119.867 119.914 -0.024 0.000 2.332 132 V HA -0.282 3.838 4.120 0.000 0.000 0.248 132 V C 3.054 179.110 176.094 -0.063 0.000 1.055 132 V CA 2.042 64.329 62.300 -0.022 0.000 1.038 132 V CB -1.240 30.585 31.823 0.002 0.000 0.651 132 V HN 0.619 nan 8.190 nan 0.000 0.450 133 A N -1.501 121.287 122.820 -0.053 0.000 1.933 133 A HA -0.165 4.155 4.320 0.000 0.000 0.218 133 A C 1.656 179.176 177.584 -0.107 0.000 1.175 133 A CA 1.321 53.320 52.037 -0.063 0.000 0.628 133 A CB -0.736 18.241 19.000 -0.039 0.000 0.814 133 A HN 0.568 nan 8.150 nan 0.000 0.444 137 K N 1.042 121.295 120.400 -0.246 0.000 2.283 137 K HA 0.025 4.345 4.320 0.000 0.000 0.202 137 K C 1.531 178.057 176.600 -0.124 0.000 1.048 137 K CA 0.966 57.171 56.287 -0.136 0.000 0.948 137 K CB 0.215 32.658 32.500 -0.096 0.000 0.742 137 K HN -0.030 nan 8.250 nan 0.000 0.458 138 R N -0.305 120.073 120.500 -0.205 0.000 2.290 138 R HA 0.103 4.443 4.340 0.000 0.000 0.197 138 R C 0.071 176.369 176.300 -0.003 0.000 0.913 138 R CA 0.082 56.117 56.100 -0.108 0.000 1.040 138 R CB -0.112 30.119 30.300 -0.114 0.000 0.992 138 R HN -0.005 nan 8.270 nan 0.000 0.500 139 F N 1.351 121.296 119.950 -0.008 0.000 2.607 139 F HA 0.014 4.541 4.527 -0.000 0.000 0.374 139 F C 1.407 177.196 175.800 -0.017 0.000 1.104 139 F CA -0.111 57.878 58.000 -0.018 0.000 1.296 139 F CB 0.062 39.052 39.000 -0.016 0.000 1.085 139 F HN -0.196 nan 8.300 nan 0.000 0.584 140 S N 1.329 117.140 115.700 0.185 0.000 2.623 140 S HA 0.430 4.900 4.470 0.000 0.000 0.278 140 S C 1.531 176.157 174.600 0.044 0.000 1.148 140 S CA -0.225 58.026 58.200 0.083 0.000 1.028 140 S CB 0.862 64.088 63.200 0.044 0.000 1.145 140 S HN 0.815 nan 8.310 nan 0.000 0.523 141 G N -0.007 108.801 108.800 0.014 0.000 2.432 141 G HA2 -0.036 3.924 3.960 0.000 0.000 0.219 141 G HA3 -0.036 3.924 3.960 0.000 0.000 0.219 141 G C 0.086 174.960 174.900 -0.044 0.000 1.135 141 G CA 0.871 45.966 45.100 -0.008 0.000 0.767 141 G HN 0.458 nan 8.290 nan 0.000 0.550 142 K N 0.399 120.769 120.400 -0.051 0.000 2.422 142 K HA 0.413 4.733 4.320 0.000 0.000 0.251 142 K C -1.392 175.145 176.600 -0.105 0.000 0.933 142 K CA -0.688 55.547 56.287 -0.087 0.000 0.798 142 K CB 1.939 34.401 32.500 -0.063 0.000 1.238 142 K HN 0.010 nan 8.250 nan 0.000 0.428 143 N N 2.769 121.363 118.700 -0.178 0.000 2.287 143 N HA 0.422 5.162 4.740 0.000 0.000 0.289 143 N C -1.217 174.150 175.510 -0.239 0.000 1.066 143 N CA -0.552 52.374 53.050 -0.206 0.000 0.841 143 N CB 2.256 40.528 38.487 -0.359 0.000 1.599 143 N HN 0.381 nan 8.380 nan 0.000 0.476 144 I N 1.866 122.336 120.570 -0.167 0.000 2.382 144 I HA 0.299 4.469 4.170 0.000 0.000 0.286 144 I C -0.517 175.513 176.117 -0.147 0.000 1.002 144 I CA -0.864 60.337 61.300 -0.165 0.000 1.135 144 I CB 1.872 39.821 38.000 -0.085 0.000 1.288 144 I HN 0.069 nan 8.210 nan 0.000 0.448 145 V N 5.998 125.773 119.914 -0.231 0.000 2.357 145 V HA 0.548 4.668 4.120 0.000 0.000 0.284 145 V C 0.466 176.578 176.094 0.029 0.000 1.018 145 V CA -0.563 61.670 62.300 -0.112 0.000 0.841 145 V CB 1.395 33.073 31.823 -0.242 0.000 0.991 145 V HN 0.796 nan 8.190 nan 0.000 0.437 146 A N 5.293 128.147 122.820 0.058 0.000 2.309 146 A HA 0.850 5.170 4.320 0.000 0.000 0.298 146 A C -0.214 177.441 177.584 0.119 0.000 1.165 146 A CA -0.393 51.692 52.037 0.080 0.000 0.821 146 A CB 1.173 20.192 19.000 0.032 0.000 1.102 146 A HN 1.408 nan 8.150 nan 0.000 0.500 147 V N 0.445 120.438 119.914 0.132 0.000 2.962 147 V HA 0.896 5.016 4.120 0.000 0.000 0.313 147 V C 0.065 176.224 176.094 0.108 0.000 1.099 147 V CA -0.028 62.353 62.300 0.134 0.000 0.971 147 V CB 1.252 33.164 31.823 0.149 0.000 1.028 147 V HN 1.201 nan 8.190 nan 0.000 0.430 148 T N 0.124 114.750 114.554 0.119 0.000 2.849 148 T HA 0.677 5.027 4.350 0.000 0.000 0.276 148 T C 0.876 175.615 174.700 0.066 0.000 0.971 148 T CA -0.001 62.161 62.100 0.102 0.000 0.949 148 T CB 1.404 70.358 68.868 0.144 0.000 1.093 148 T HN 1.489 nan 8.240 nan 0.000 0.545 149 G N -1.104 107.723 108.800 0.045 0.000 3.453 149 G HA2 0.523 4.483 3.960 0.000 0.000 0.263 149 G HA3 0.523 4.483 3.960 0.000 0.000 0.263 149 G C 0.578 175.488 174.900 0.017 0.000 1.060 149 G CA -0.198 44.916 45.100 0.023 0.000 0.793 149 G HN 1.019 nan 8.290 nan 0.000 0.532 150 G N -0.108 108.706 108.800 0.023 0.000 2.616 150 G HA2 0.349 4.309 3.960 0.000 0.000 0.268 150 G HA3 0.349 4.309 3.960 0.000 0.000 0.268 150 G C 1.316 176.223 174.900 0.012 0.000 1.213 150 G CA 0.605 45.713 45.100 0.014 0.000 0.926 150 G HN 0.244 nan 8.290 nan 0.000 0.523 151 T N -3.125 111.433 114.554 0.007 0.000 2.962 151 T HA -0.100 4.250 4.350 0.000 0.000 0.270 151 T C 2.035 176.740 174.700 0.008 0.000 1.088 151 T CA 1.946 64.050 62.100 0.006 0.000 1.127 151 T CB -0.296 68.573 68.868 0.002 0.000 0.883 151 T HN 0.312 nan 8.240 nan 0.000 0.493 152 T N 2.261 116.818 114.554 0.006 0.000 2.896 152 T HA 0.168 4.518 4.350 0.000 0.000 0.263 152 T C 1.805 176.511 174.700 0.010 0.000 1.050 152 T CA 0.526 62.627 62.100 0.003 0.000 1.140 152 T CB -0.163 68.702 68.868 -0.005 0.000 0.877 152 T HN 0.257 nan 8.240 nan 0.000 0.457 153 I N 1.712 122.292 120.570 0.017 0.000 2.361 153 I HA -0.074 4.096 4.170 0.000 0.000 0.251 153 I C 2.424 178.557 176.117 0.026 0.000 1.133 153 I CA 1.112 62.427 61.300 0.024 0.000 1.413 153 I CB -1.209 36.815 38.000 0.040 0.000 1.073 153 I HN 0.365 nan 8.210 nan 0.000 0.424 154 E N 1.170 121.388 120.200 0.030 0.000 2.118 154 E HA -0.199 4.151 4.350 0.000 0.000 0.195 154 E C 2.320 178.954 176.600 0.056 0.000 0.992 154 E CA 1.483 57.912 56.400 0.049 0.000 0.804 154 E CB 0.052 29.772 29.700 0.033 0.000 0.741 154 E HN 0.459 nan 8.360 nan 0.000 0.458 155 A N 0.053 122.894 122.820 0.035 0.000 1.969 155 A HA -0.111 4.209 4.320 0.000 0.000 0.218 155 A C 2.335 179.931 177.584 0.021 0.000 1.169 155 A CA 1.210 53.267 52.037 0.033 0.000 0.635 155 A CB -0.398 18.616 19.000 0.023 0.000 0.810 155 A HN 0.210 nan 8.150 nan 0.000 0.445 156 V N -0.121 119.799 119.914 0.011 0.000 2.307 156 V HA -0.232 3.888 4.120 0.000 0.000 0.245 156 V C 3.059 179.133 176.094 -0.034 0.000 1.045 156 V CA 1.848 64.147 62.300 -0.002 0.000 1.024 156 V CB -1.289 30.538 31.823 0.007 0.000 0.651 156 V HN 0.597 nan 8.190 nan 0.000 0.449 157 A N -0.240 122.550 122.820 -0.051 0.000 1.908 157 A HA -0.201 4.120 4.320 0.000 0.000 0.218 157 A C 1.549 178.980 177.584 -0.256 0.000 1.181 157 A CA 1.601 53.531 52.037 -0.179 0.000 0.627 157 A CB -0.386 18.547 19.000 -0.112 0.000 0.818 157 A HN 0.587 nan 8.150 nan 0.000 0.445 162 P HA 0.269 nan 4.420 nan 0.000 0.266 162 P C -0.685 176.668 177.300 0.088 0.000 1.193 162 P CA 0.034 63.173 63.100 0.065 0.000 0.770 162 P CB 0.244 31.970 31.700 0.043 0.000 0.836 163 D N 0.747 121.212 120.400 0.109 0.000 2.339 163 D HA 0.015 4.655 4.640 0.000 0.000 0.256 163 D C 1.158 177.510 176.300 0.086 0.000 1.214 163 D CA 0.179 54.259 54.000 0.134 0.000 0.877 163 D CB 0.545 41.440 40.800 0.160 0.000 1.111 163 D HN 0.234 nan 8.370 nan 0.000 0.478 164 S N 3.996 119.741 115.700 0.076 0.000 2.402 164 S HA -0.243 4.227 4.470 0.000 0.000 0.233 164 S C 1.411 176.040 174.600 0.049 0.000 1.030 164 S CA 0.975 59.206 58.200 0.053 0.000 1.003 164 S CB -0.223 63.003 63.200 0.043 0.000 0.813 164 S HN 0.561 nan 8.310 nan 0.000 0.477 165 K N 0.916 121.355 120.400 0.064 0.000 2.487 165 K HA 0.139 4.459 4.320 0.000 0.000 0.192 165 K C 0.382 177.006 176.600 0.041 0.000 1.027 165 K CA 0.291 56.610 56.287 0.053 0.000 1.054 165 K CB -0.274 32.267 32.500 0.067 0.000 0.824 165 K HN 0.397 nan 8.250 nan 0.000 0.510 166 N N 2.116 120.840 118.700 0.040 0.000 2.714 166 N HA -0.186 4.554 4.740 0.000 0.000 0.252 166 N C -1.090 174.418 175.510 -0.004 0.000 1.014 166 N CA 0.544 53.605 53.050 0.019 0.000 0.735 166 N CB -0.866 37.630 38.487 0.015 0.000 0.924 166 N HN 0.214 nan 8.380 nan 0.000 0.540 167 R N 0.334 120.827 120.500 -0.012 0.000 2.679 167 R HA 0.174 4.514 4.340 0.000 0.000 0.269 167 R C 0.466 176.690 176.300 -0.126 0.000 1.076 167 R CA -0.383 55.682 56.100 -0.058 0.000 1.160 167 R CB 0.529 30.805 30.300 -0.040 0.000 1.054 167 R HN 0.374 nan 8.270 nan 0.000 0.507 168 E N 2.100 122.219 120.200 -0.134 0.000 2.259 168 E HA 0.141 4.491 4.350 0.000 0.000 0.281 168 E C -1.106 175.340 176.600 -0.257 0.000 1.037 168 E CA -0.212 56.101 56.400 -0.146 0.000 0.854 168 E CB 0.522 30.161 29.700 -0.102 0.000 1.051 168 E HN 0.310 nan 8.360 nan 0.000 0.409 169 L N 6.102 127.171 121.223 -0.257 0.000 2.406 169 L HA 0.396 4.736 4.340 0.000 0.000 0.270 169 L C -1.116 175.561 176.870 -0.322 0.000 0.982 169 L CA -0.962 53.619 54.840 -0.433 0.000 0.843 169 L CB 1.337 43.157 42.059 -0.398 0.000 1.225 169 L HN 0.507 nan 8.230 nan 0.000 0.412 170 L N 3.422 124.405 121.223 -0.399 0.000 2.333 170 L HA 0.665 5.005 4.340 0.000 0.000 0.280 170 L C -1.286 175.385 176.870 -0.332 0.000 1.004 170 L CA 0.112 54.836 54.840 -0.193 0.000 0.820 170 L CB 1.316 43.313 42.059 -0.103 0.000 1.247 170 L HN 0.198 nan 8.230 nan 0.000 0.416 171 F N 4.784 124.772 119.950 0.063 0.000 2.450 171 F HA 0.767 5.294 4.527 0.000 0.000 0.332 171 F C 0.165 176.026 175.800 0.102 0.000 1.093 171 F CA -0.588 57.455 58.000 0.072 0.000 1.003 171 F CB 2.048 41.086 39.000 0.064 0.000 1.151 171 F HN 0.443 nan 8.300 nan 0.000 0.474 172 V N 0.124 120.178 119.914 0.233 0.000 3.049 172 V HA 0.693 4.813 4.120 0.000 0.000 0.309 172 V C -2.923 173.255 176.094 0.141 0.000 1.148 172 V CA -2.860 59.543 62.300 0.171 0.000 0.990 172 V CB 1.978 33.861 31.823 0.101 0.000 1.039 172 V HN 0.467 nan 8.190 nan 0.000 0.430 173 P HA 0.258 nan 4.420 nan 0.000 0.271 173 P C 0.524 177.857 177.300 0.056 0.000 1.216 173 P CA 0.295 63.439 63.100 0.072 0.000 0.776 173 P CB 1.626 33.352 31.700 0.043 0.000 0.881 174 A N 4.166 127.017 122.820 0.053 0.000 2.014 174 A HA -0.055 4.265 4.320 0.000 0.000 0.218 174 A C 1.059 178.658 177.584 0.026 0.000 1.163 174 A CA 1.052 53.110 52.037 0.034 0.000 0.652 174 A CB -0.417 18.602 19.000 0.031 0.000 0.808 174 A HN 0.741 nan 8.150 nan 0.000 0.449 175 R N -3.423 117.086 120.500 0.015 0.000 2.712 175 R HA 0.581 4.921 4.340 0.000 0.000 0.272 175 R C -0.458 175.799 176.300 -0.071 0.000 1.032 175 R CA -0.382 55.708 56.100 -0.017 0.000 0.874 175 R CB 0.604 30.908 30.300 0.006 0.000 1.256 175 R HN 0.255 nan 8.270 nan 0.000 0.468 176 G N -0.121 108.595 108.800 -0.140 0.000 2.638 176 G HA2 0.594 4.554 3.960 0.000 0.000 0.302 176 G HA3 0.594 4.554 3.960 0.000 0.000 0.302 176 G C -0.766 173.977 174.900 -0.261 0.000 1.365 176 G CA -0.702 44.265 45.100 -0.222 0.000 0.987 176 G HN 0.711 nan 8.290 nan 0.000 0.495 177 G N -0.263 108.396 108.800 -0.234 0.000 2.476 177 G HA2 0.552 4.512 3.960 0.000 0.000 0.269 177 G HA3 0.552 4.512 3.960 0.000 0.000 0.269 177 G C -0.074 174.619 174.900 -0.344 0.000 1.195 177 G CA -0.419 44.540 45.100 -0.236 0.000 0.843 177 G HN 0.618 nan 8.290 nan 0.000 0.545 178 L N 0.368 121.335 121.223 -0.427 0.000 2.298 178 L HA 0.778 5.118 4.340 0.000 0.000 0.268 178 L C 1.144 177.877 176.870 -0.228 0.000 1.010 178 L CA -0.226 54.267 54.840 -0.577 0.000 0.812 178 L CB 1.270 42.597 42.059 -1.219 0.000 1.331 178 L HN 1.018 nan 8.230 nan 0.000 0.450 184 N N 3.185 121.855 118.700 -0.050 0.000 2.444 184 N HA 0.100 4.840 4.740 0.000 0.000 0.262 184 N C 0.085 175.574 175.510 -0.035 0.000 0.974 184 N CA -0.013 53.001 53.050 -0.059 0.000 0.933 184 N CB 2.078 40.513 38.487 -0.086 0.000 1.137 184 N HN 0.731 nan 8.380 nan 0.000 0.498 185 Q N 3.873 123.656 119.800 -0.029 0.000 2.269 185 Q HA 0.227 4.567 4.340 0.000 0.000 0.201 185 Q C 1.483 177.476 176.000 -0.012 0.000 0.946 185 Q CA 1.341 57.133 55.803 -0.019 0.000 0.877 185 Q CB -0.045 28.685 28.738 -0.014 0.000 0.963 185 Q HN 0.726 nan 8.270 nan 0.000 0.472 186 A N 0.440 123.255 122.820 -0.008 0.000 1.972 186 A HA -0.197 4.124 4.320 0.000 0.000 0.219 186 A C 1.838 179.424 177.584 0.004 0.000 1.169 186 A CA 1.587 53.629 52.037 0.007 0.000 0.635 186 A CB -0.648 18.362 19.000 0.017 0.000 0.810 186 A HN 0.418 nan 8.150 nan 0.000 0.446 187 N N -0.009 118.689 118.700 -0.004 0.000 2.069 187 N HA -0.114 4.626 4.740 0.000 0.000 0.191 187 N C 1.772 177.261 175.510 -0.035 0.000 1.031 187 N CA 2.046 55.098 53.050 0.003 0.000 0.852 187 N CB -0.854 37.640 38.487 0.011 0.000 1.018 187 N HN 0.511 nan 8.380 nan 0.000 0.423 188 T N 1.947 116.479 114.554 -0.037 0.000 2.684 188 T HA -0.063 4.287 4.350 0.000 0.000 0.267 188 T C 1.897 176.560 174.700 -0.063 0.000 1.036 188 T CA 0.729 62.794 62.100 -0.058 0.000 1.148 188 T CB -0.120 68.719 68.868 -0.048 0.000 0.863 188 T HN 0.105 nan 8.240 nan 0.000 0.436 189 I N 1.124 121.674 120.570 -0.033 0.000 2.226 189 I HA -0.157 4.013 4.170 0.000 0.000 0.245 189 I C 2.937 179.008 176.117 -0.077 0.000 1.100 189 I CA 0.732 62.023 61.300 -0.015 0.000 1.374 189 I CB -1.581 36.423 38.000 0.006 0.000 1.057 189 I HN 0.410 nan 8.210 nan 0.000 0.413 190 C N 1.323 120.577 119.300 -0.076 0.000 2.413 190 C HA -0.154 4.306 4.460 0.000 0.000 0.277 190 C C 3.211 178.015 174.990 -0.310 0.000 1.228 190 C CA 1.347 60.312 59.018 -0.089 0.000 1.731 190 C CB -1.147 26.608 27.740 0.025 0.000 2.042 190 C HN 0.567 nan 8.230 nan 0.000 0.468 191 A N -0.619 121.920 122.820 -0.469 0.000 1.902 191 A HA -0.092 4.228 4.320 0.000 0.000 0.217 191 A C 1.531 178.835 177.584 -0.466 0.000 1.181 191 A CA 1.377 52.867 52.037 -0.911 0.000 0.623 191 A CB -1.196 17.292 19.000 -0.853 0.000 0.818 191 A HN 0.918 nan 8.150 nan 0.000 0.443 195 E N 1.018 121.128 120.200 -0.149 0.000 2.085 195 E HA -0.176 4.174 4.350 0.000 0.000 0.194 195 E C 1.508 178.057 176.600 -0.085 0.000 0.994 195 E CA 1.374 57.741 56.400 -0.055 0.000 0.801 195 E CB -0.116 29.569 29.700 -0.026 0.000 0.743 195 E HN 0.414 nan 8.360 nan 0.000 0.453 196 K N 0.204 120.487 120.400 -0.195 0.000 2.148 196 K HA -0.040 4.280 4.320 0.000 0.000 0.204 196 K C 1.874 178.415 176.600 -0.098 0.000 1.050 196 K CA 0.967 57.149 56.287 -0.174 0.000 0.942 196 K CB 0.031 32.347 32.500 -0.306 0.000 0.724 196 K HN 0.064 nan 8.250 nan 0.000 0.446 197 A N 0.522 123.283 122.820 -0.098 0.000 2.251 197 A HA 0.064 4.384 4.320 0.000 0.000 0.209 197 A C 0.639 178.263 177.584 0.066 0.000 1.187 197 A CA 0.270 52.324 52.037 0.029 0.000 0.823 197 A CB 0.048 19.132 19.000 0.141 0.000 0.846 197 A HN 0.169 nan 8.150 nan 0.000 0.486 198 S N -1.144 114.580 115.700 0.041 0.000 3.641 198 S HA -0.138 4.332 4.470 0.000 0.000 0.346 198 S C 0.797 175.453 174.600 0.094 0.000 1.074 198 S CA 0.489 58.725 58.200 0.059 0.000 1.026 198 S CB -1.737 61.489 63.200 0.044 0.000 0.908 198 S HN 1.325 nan 8.310 nan 0.000 0.479 199 G N 0.547 109.444 108.800 0.163 0.000 2.671 199 G HA2 0.764 4.724 3.960 0.000 0.000 0.275 199 G HA3 0.764 4.724 3.960 0.000 0.000 0.275 199 G C -0.003 175.035 174.900 0.230 0.000 1.368 199 G CA 0.087 45.320 45.100 0.222 0.000 1.044 199 G HN 0.672 nan 8.290 nan 0.000 0.543 200 T N -2.765 111.932 114.554 0.237 0.000 2.940 200 T HA 0.721 5.071 4.350 0.000 0.000 0.288 200 T C -0.864 174.059 174.700 0.371 0.000 1.045 200 T CA -0.596 61.630 62.100 0.211 0.000 1.018 200 T CB 1.748 70.651 68.868 0.059 0.000 1.151 200 T HN 1.121 nan 8.240 nan 0.000 0.529 201 Y N -2.103 118.272 120.300 0.124 0.000 2.638 201 Y HA 0.829 5.379 4.550 -0.000 0.000 0.335 201 Y C -1.201 174.749 175.900 0.082 0.000 1.155 201 Y CA -1.543 56.640 58.100 0.137 0.000 1.046 201 Y CB 1.494 40.040 38.460 0.142 0.000 1.303 201 Y HN 0.649 nan 8.280 nan 0.000 0.460 202 R N 2.441 123.061 120.500 0.200 0.000 2.574 202 R HA 0.583 4.923 4.340 0.000 0.000 0.288 202 R C -1.515 174.903 176.300 0.197 0.000 1.004 202 R CA -0.800 55.359 56.100 0.099 0.000 0.895 202 R CB 2.575 32.902 30.300 0.045 0.000 1.191 202 R HN 0.853 nan 8.270 nan 0.000 0.444 203 L N 2.938 124.275 121.223 0.190 0.000 2.358 203 L HA 0.563 4.903 4.340 0.000 0.000 0.268 203 L C 0.274 177.221 176.870 0.128 0.000 1.032 203 L CA -1.058 53.889 54.840 0.179 0.000 0.805 203 L CB 0.988 43.169 42.059 0.203 0.000 1.253 203 L HN 0.303 nan 8.230 nan 0.000 0.452 204 L N 1.447 122.721 121.223 0.086 0.000 2.334 204 L HA 0.291 4.631 4.340 0.000 0.000 0.277 204 L C -0.078 176.828 176.870 0.059 0.000 1.075 204 L CA -0.696 54.186 54.840 0.070 0.000 0.804 204 L CB 1.046 43.061 42.059 -0.074 0.000 1.174 204 L HN 0.390 nan 8.230 nan 0.000 0.438 205 F N 2.482 122.445 119.950 0.021 0.000 2.650 205 F HA 0.227 4.754 4.527 -0.000 0.000 0.355 205 F C -0.187 175.621 175.800 0.013 0.000 1.163 205 F CA -0.697 57.316 58.000 0.021 0.000 1.374 205 F CB -0.048 38.966 39.000 0.023 0.000 1.065 205 F HN 0.007 nan 8.300 nan 0.000 0.616 206 V N 5.094 125.031 119.914 0.038 0.000 2.327 206 V HA 0.311 4.431 4.120 0.000 0.000 0.272 206 V C -1.810 174.332 176.094 0.079 0.000 1.019 206 V CA -1.178 61.087 62.300 -0.059 0.000 0.814 206 V CB 0.351 32.160 31.823 -0.024 0.000 1.040 206 V HN 0.848 nan 8.190 nan 0.000 0.440 207 P HA 0.464 nan 4.420 nan 0.000 0.279 207 P C 0.382 177.785 177.300 0.172 0.000 1.252 207 P CA -0.010 63.245 63.100 0.257 0.000 0.811 207 P CB 1.681 33.671 31.700 0.483 0.000 1.035 208 G N 0.722 109.619 108.800 0.162 0.000 2.570 208 G HA2 0.197 4.157 3.960 0.000 0.000 0.276 208 G HA3 0.197 4.157 3.960 0.000 0.000 0.276 208 G C -0.354 174.651 174.900 0.175 0.000 1.346 208 G CA -0.305 44.869 45.100 0.124 0.000 1.034 208 G HN 0.622 nan 8.290 nan 0.000 0.512 209 Q N -0.735 119.138 119.800 0.123 0.000 2.281 209 Q HA 0.467 4.807 4.340 0.000 0.000 0.267 209 Q C -0.618 175.396 176.000 0.024 0.000 1.053 209 Q CA 0.355 56.237 55.803 0.132 0.000 0.905 209 Q CB 0.167 28.956 28.738 0.085 0.000 1.195 209 Q HN 0.346 nan 8.270 nan 0.000 0.398 210 L N 1.862 123.014 121.223 -0.118 0.000 2.303 210 L HA 0.603 4.943 4.340 0.000 0.000 0.256 210 L C -0.068 176.519 176.870 -0.472 0.000 1.034 210 L CA -1.295 53.311 54.840 -0.390 0.000 0.832 210 L CB 2.064 43.758 42.059 -0.607 0.000 1.403 210 L HN 0.740 nan 8.230 nan 0.000 0.419 211 S N -0.580 114.919 115.700 -0.334 0.000 2.584 211 S HA 0.024 4.494 4.470 0.000 0.000 0.270 211 S C 0.621 175.088 174.600 -0.222 0.000 1.346 211 S CA -0.189 57.895 58.200 -0.192 0.000 1.018 211 S CB 1.298 64.433 63.200 -0.108 0.000 0.899 211 S HN 0.666 nan 8.310 nan 0.000 0.542 212 Q N 2.198 122.009 119.800 0.018 0.000 2.135 212 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 212 Q C 2.084 178.143 176.000 0.097 0.000 0.981 212 Q CA 2.394 58.296 55.803 0.166 0.000 0.856 212 Q CB -1.311 27.512 28.738 0.143 0.000 0.902 212 Q HN 0.985 nan 8.270 nan 0.000 0.425 213 G N -0.303 108.509 108.800 0.020 0.000 2.422 213 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 213 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 213 G C 1.464 176.361 174.900 -0.005 0.000 1.146 213 G CA 1.041 46.149 45.100 0.013 0.000 0.769 213 G HN 0.536 nan 8.290 nan 0.000 0.547 214 A N 0.164 122.938 122.820 -0.077 0.000 1.873 214 A HA 0.046 4.366 4.320 0.000 0.000 0.215 214 A C 2.236 179.807 177.584 -0.021 0.000 1.186 214 A CA 1.489 53.464 52.037 -0.105 0.000 0.616 214 A CB -0.612 18.255 19.000 -0.221 0.000 0.823 214 A HN 0.343 nan 8.150 nan 0.000 0.442 215 Y N 0.749 121.083 120.300 0.057 0.000 2.181 215 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 215 Y C 3.035 178.964 175.900 0.048 0.000 1.146 215 Y CA 0.976 59.120 58.100 0.074 0.000 1.164 215 Y CB -0.949 37.578 38.460 0.113 0.000 0.982 215 Y HN 0.263 nan 8.280 nan 0.000 0.515 216 S N -0.765 115.057 115.700 0.203 0.000 2.382 216 S HA -0.169 4.301 4.470 0.000 0.000 0.228 216 S C 2.282 176.920 174.600 0.063 0.000 1.027 216 S CA 1.376 59.649 58.200 0.121 0.000 0.991 216 S CB -0.372 62.885 63.200 0.095 0.000 0.823 216 S HN 0.401 nan 8.310 nan 0.000 0.469 217 S N 1.362 117.086 115.700 0.040 0.000 2.368 217 S HA 0.082 4.552 4.470 0.000 0.000 0.224 217 S C 1.772 176.356 174.600 -0.026 0.000 1.029 217 S CA 0.762 58.964 58.200 0.003 0.000 0.988 217 S CB -0.304 62.890 63.200 -0.010 0.000 0.838 217 S HN 0.412 nan 8.310 nan 0.000 0.462 218 I N 2.105 122.656 120.570 -0.032 0.000 2.226 218 I HA -0.181 3.989 4.170 0.000 0.000 0.245 218 I C 2.142 178.140 176.117 -0.199 0.000 1.100 218 I CA 1.163 62.376 61.300 -0.144 0.000 1.374 218 I CB -0.436 37.450 38.000 -0.189 0.000 1.057 218 I HN 0.356 nan 8.210 nan 0.000 0.413 219 I N -1.715 118.801 120.570 -0.089 0.000 3.001 219 I HA -0.082 4.088 4.170 0.000 0.000 0.268 219 I C 1.597 177.693 176.117 -0.035 0.000 1.267 219 I CA 1.174 62.442 61.300 -0.054 0.000 1.472 219 I CB -0.356 37.678 38.000 0.056 0.000 1.089 219 I HN 0.123 nan 8.210 nan 0.000 0.468 220 E N 1.242 121.422 120.200 -0.034 0.000 2.474 220 E HA 0.109 4.459 4.350 0.000 0.000 0.194 220 E C 0.395 176.972 176.600 -0.038 0.000 1.041 220 E CA 0.067 56.454 56.400 -0.022 0.000 0.874 220 E CB -0.043 29.652 29.700 -0.008 0.000 0.914 220 E HN 0.519 nan 8.360 nan 0.000 0.498 221 E N 2.646 122.805 120.200 -0.068 0.000 2.417 221 E HA -0.038 4.312 4.350 0.000 0.000 0.261 221 E C -1.548 175.019 176.600 -0.055 0.000 1.000 221 E CA -1.580 54.778 56.400 -0.071 0.000 0.919 221 E CB 1.145 30.779 29.700 -0.110 0.000 0.955 221 E HN -0.108 nan 8.360 nan 0.000 0.455 222 P HA -0.272 nan 4.420 nan 0.000 0.217 222 P C 1.377 178.662 177.300 -0.025 0.000 1.158 222 P CA 1.962 65.047 63.100 -0.025 0.000 0.887 222 P CB 0.008 31.696 31.700 -0.020 0.000 0.792 223 S N -0.983 114.697 115.700 -0.032 0.000 2.368 223 S HA -0.103 4.367 4.470 0.000 0.000 0.225 223 S C 2.093 176.681 174.600 -0.020 0.000 1.030 223 S CA 1.568 59.753 58.200 -0.024 0.000 0.999 223 S CB -1.632 61.552 63.200 -0.026 0.000 0.844 223 S HN 0.003 nan 8.310 nan 0.000 0.459 224 V N 2.364 122.245 119.914 -0.055 0.000 2.379 224 V HA -0.071 4.049 4.120 0.000 0.000 0.245 224 V C 2.758 178.855 176.094 0.005 0.000 1.044 224 V CA 2.005 64.275 62.300 -0.051 0.000 1.036 224 V CB -0.784 30.898 31.823 -0.235 0.000 0.664 224 V HN 0.548 nan 8.190 nan 0.000 0.453 225 K N 0.112 120.504 120.400 -0.013 0.000 2.103 225 K HA -0.269 4.051 4.320 0.000 0.000 0.207 225 K C 2.211 178.821 176.600 0.017 0.000 1.048 225 K CA 1.948 58.239 56.287 0.007 0.000 0.930 225 K CB -0.124 32.374 32.500 -0.003 0.000 0.716 225 K HN 0.562 nan 8.250 nan 0.000 0.444 226 E N -0.008 120.199 120.200 0.011 0.000 2.077 226 E HA -0.168 4.182 4.350 0.000 0.000 0.193 226 E C 1.807 178.422 176.600 0.025 0.000 0.989 226 E CA 1.372 57.779 56.400 0.013 0.000 0.800 226 E CB 0.168 29.872 29.700 0.005 0.000 0.746 226 E HN 0.155 nan 8.360 nan 0.000 0.452 227 V N 1.275 121.214 119.914 0.041 0.000 2.358 227 V HA -0.245 3.875 4.120 0.000 0.000 0.246 227 V C 2.422 178.553 176.094 0.061 0.000 1.047 227 V CA 1.289 63.625 62.300 0.059 0.000 1.035 227 V CB -0.434 31.443 31.823 0.090 0.000 0.658 227 V HN 0.311 nan 8.190 nan 0.000 0.452 228 L N 0.304 121.568 121.223 0.069 0.000 2.083 228 L HA -0.168 4.172 4.340 0.000 0.000 0.209 228 L C 2.406 179.300 176.870 0.039 0.000 1.083 228 L CA 1.408 56.285 54.840 0.061 0.000 0.752 228 L CB -0.750 41.352 42.059 0.071 0.000 0.899 228 L HN 0.370 nan 8.230 nan 0.000 0.433 229 N N -0.709 118.009 118.700 0.030 0.000 2.309 229 N HA -0.116 4.624 4.740 0.000 0.000 0.182 229 N C 1.838 177.357 175.510 0.014 0.000 1.018 229 N CA 1.482 54.543 53.050 0.019 0.000 0.876 229 N CB -0.306 38.189 38.487 0.013 0.000 0.972 229 N HN 0.273 nan 8.380 nan 0.000 0.434 230 T N 1.522 116.086 114.554 0.017 0.000 2.737 230 T HA 0.061 4.411 4.350 0.000 0.000 0.265 230 T C 2.091 176.797 174.700 0.011 0.000 1.038 230 T CA 0.541 62.647 62.100 0.011 0.000 1.144 230 T CB -0.099 68.778 68.868 0.015 0.000 0.866 230 T HN 0.163 nan 8.240 nan 0.000 0.434 231 I N 0.884 121.467 120.570 0.022 0.000 2.208 231 I HA -0.194 3.977 4.170 0.000 0.000 0.245 231 I C 2.594 178.715 176.117 0.007 0.000 1.097 231 I CA 1.314 62.625 61.300 0.018 0.000 1.363 231 I CB -0.306 37.710 38.000 0.028 0.000 1.051 231 I HN 0.161 nan 8.210 nan 0.000 0.413 232 K N 0.571 120.977 120.400 0.010 0.000 2.209 232 K HA -0.104 4.216 4.320 0.000 0.000 0.204 232 K C 1.765 178.364 176.600 -0.002 0.000 1.048 232 K CA 1.227 57.517 56.287 0.004 0.000 0.940 232 K CB 0.079 32.586 32.500 0.010 0.000 0.729 232 K HN 0.200 nan 8.250 nan 0.000 0.451 233 S N 0.581 116.279 115.700 -0.003 0.000 2.575 233 S HA 0.179 4.649 4.470 0.000 0.000 0.215 233 S C 0.127 174.718 174.600 -0.015 0.000 0.966 233 S CA -0.062 58.133 58.200 -0.009 0.000 0.911 233 S CB 0.459 63.653 63.200 -0.010 0.000 0.780 233 S HN 0.383 nan 8.310 nan 0.000 0.514 234 A N 2.824 125.635 122.820 -0.014 0.000 2.584 234 A HA 0.328 4.648 4.320 0.000 0.000 0.239 234 A C 0.923 178.498 177.584 -0.014 0.000 1.043 234 A CA -0.082 51.944 52.037 -0.018 0.000 0.756 234 A CB -0.014 18.978 19.000 -0.013 0.000 0.963 234 A HN 0.481 nan 8.150 nan 0.000 0.511 238 V N 4.881 124.878 119.914 0.137 0.000 2.407 238 V HA 0.710 4.830 4.120 0.000 0.000 0.291 238 V C -0.717 175.474 176.094 0.161 0.000 1.018 238 V CA -0.243 62.125 62.300 0.113 0.000 0.842 238 V CB 1.365 33.253 31.823 0.108 0.000 0.996 238 V HN 1.048 nan 8.190 nan 0.000 0.426 239 H N 2.082 121.199 119.070 0.078 0.000 2.928 239 H HA 0.889 5.445 4.556 0.000 0.000 0.371 239 H C -0.043 175.316 175.328 0.051 0.000 1.186 239 H CA -0.329 55.773 56.048 0.090 0.000 1.134 239 H CB 1.863 31.731 29.762 0.177 0.000 1.824 239 H HN 0.673 nan 8.280 nan 0.000 0.554 240 G N 0.322 109.222 108.800 0.167 0.000 2.511 240 G HA2 0.567 4.527 3.960 0.000 0.000 0.316 240 G HA3 0.567 4.527 3.960 0.000 0.000 0.316 240 G C -0.890 174.054 174.900 0.074 0.000 1.210 240 G CA -1.049 44.083 45.100 0.053 0.000 0.969 240 G HN 0.664 nan 8.290 nan 0.000 0.492 241 I N 0.078 120.629 120.570 -0.033 0.000 2.499 241 I HA 0.528 4.698 4.170 0.000 0.000 0.288 241 I C 0.379 176.458 176.117 -0.063 0.000 1.048 241 I CA -0.664 60.566 61.300 -0.115 0.000 1.062 241 I CB 2.398 40.301 38.000 -0.161 0.000 1.238 241 I HN 0.651 nan 8.210 nan 0.000 0.426 242 G N 3.782 112.541 108.800 -0.068 0.000 2.537 242 G HA2 0.535 4.495 3.960 0.000 0.000 0.308 242 G HA3 0.535 4.495 3.960 0.000 0.000 0.308 242 G C -1.005 173.900 174.900 0.008 0.000 1.237 242 G CA -0.535 44.551 45.100 -0.023 0.000 0.968 242 G HN 0.576 nan 8.290 nan 0.000 0.481 243 E N 0.182 120.400 120.200 0.030 0.000 2.384 243 E HA 0.271 4.621 4.350 0.000 0.000 0.266 243 E C 1.236 177.895 176.600 0.097 0.000 1.012 243 E CA 0.172 56.606 56.400 0.057 0.000 0.901 243 E CB 1.610 31.336 29.700 0.044 0.000 0.967 243 E HN 0.486 nan 8.360 nan 0.000 0.435 244 A N 4.779 127.685 122.820 0.144 0.000 1.877 244 A HA -0.213 4.107 4.320 0.000 0.000 0.216 244 A C 1.842 179.541 177.584 0.192 0.000 1.186 244 A CA 1.373 53.568 52.037 0.262 0.000 0.620 244 A CB -0.134 19.041 19.000 0.293 0.000 0.822 244 A HN 0.533 nan 8.150 nan 0.000 0.443 245 K N -0.451 120.004 120.400 0.092 0.000 2.097 245 K HA -0.055 4.265 4.320 0.000 0.000 0.206 245 K C 0.793 177.423 176.600 0.051 0.000 1.049 245 K CA 1.175 57.486 56.287 0.041 0.000 0.933 245 K CB -0.493 32.018 32.500 0.018 0.000 0.717 245 K HN 0.499 nan 8.250 nan 0.000 0.442 249 Q N 0.072 119.888 119.800 0.027 0.000 2.119 249 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 249 Q C 2.167 178.178 176.000 0.019 0.000 0.972 249 Q CA 1.603 57.413 55.803 0.012 0.000 0.847 249 Q CB -0.085 28.657 28.738 0.007 0.000 0.903 249 Q HN 0.628 nan 8.270 nan 0.000 0.433 250 R N 0.676 121.194 120.500 0.031 0.000 2.081 250 R HA -0.078 4.262 4.340 0.000 0.000 0.235 250 R C 0.623 176.938 176.300 0.025 0.000 1.131 250 R CA 0.808 56.923 56.100 0.025 0.000 0.960 250 R CB 0.205 30.521 30.300 0.028 0.000 0.856 250 R HN 0.071 nan 8.270 nan 0.000 0.436 251 R N -0.042 120.481 120.500 0.038 0.000 2.783 251 R HA 0.027 4.367 4.340 0.000 0.000 0.276 251 R C 0.334 176.650 176.300 0.026 0.000 1.223 251 R CA -0.217 55.904 56.100 0.037 0.000 1.173 251 R CB 0.102 30.440 30.300 0.063 0.000 1.157 251 R HN 0.005 nan 8.270 nan 0.000 0.600 252 N N 0.249 118.964 118.700 0.026 0.000 2.920 252 N HA 0.044 4.784 4.740 0.000 0.000 0.310 252 N C -1.257 174.265 175.510 0.019 0.000 1.384 252 N CA -0.053 53.008 53.050 0.019 0.000 1.083 252 N CB 0.190 38.688 38.487 0.018 0.000 1.389 252 N HN 0.380 nan 8.380 nan 0.000 0.521 253 T N 2.340 116.904 114.554 0.015 0.000 2.829 253 T HA 0.131 4.481 4.350 0.000 0.000 0.293 253 T C -2.267 172.421 174.700 -0.020 0.000 0.970 253 T CA -0.526 61.576 62.100 0.003 0.000 1.168 253 T CB 0.546 69.399 68.868 -0.026 0.000 0.911 253 T HN 0.274 nan 8.240 nan 0.000 0.535 254 P HA 0.084 nan 4.420 nan 0.000 0.265 254 P C 1.043 178.310 177.300 -0.055 0.000 1.187 254 P CA -0.130 62.957 63.100 -0.023 0.000 0.766 254 P CB 0.485 32.178 31.700 -0.013 0.000 0.820 255 L N 1.831 123.027 121.223 -0.046 0.000 2.042 255 L HA -0.221 4.119 4.340 0.000 0.000 0.210 255 L C 2.193 179.017 176.870 -0.076 0.000 1.076 255 L CA 1.697 56.503 54.840 -0.057 0.000 0.749 255 L CB -0.546 41.489 42.059 -0.040 0.000 0.893 255 L HN 0.529 nan 8.230 nan 0.000 0.432 256 E N -0.019 120.140 120.200 -0.068 0.000 2.097 256 E HA -0.254 4.096 4.350 0.000 0.000 0.196 256 E C 1.618 178.134 176.600 -0.139 0.000 1.000 256 E CA 1.572 57.923 56.400 -0.082 0.000 0.804 256 E CB -0.050 29.615 29.700 -0.059 0.000 0.740 256 E HN 0.548 nan 8.360 nan 0.000 0.454 257 D N 0.217 120.511 120.400 -0.176 0.000 2.213 257 D HA -0.043 4.597 4.640 0.000 0.000 0.205 257 D C 2.102 178.179 176.300 -0.371 0.000 0.961 257 D CA 0.369 54.161 54.000 -0.347 0.000 0.853 257 D CB -0.084 40.500 40.800 -0.361 0.000 0.967 257 D HN 0.155 nan 8.370 nan 0.000 0.496 258 L N 0.769 121.850 121.223 -0.237 0.000 2.042 258 L HA -0.185 4.155 4.340 0.000 0.000 0.210 258 L C 2.480 179.237 176.870 -0.188 0.000 1.076 258 L CA 1.207 55.920 54.840 -0.211 0.000 0.749 258 L CB -0.245 41.735 42.059 -0.132 0.000 0.893 258 L HN -0.028 nan 8.230 nan 0.000 0.432 259 K N 0.561 120.869 120.400 -0.153 0.000 2.057 259 K HA -0.234 4.086 4.320 0.000 0.000 0.206 259 K C 2.239 178.759 176.600 -0.135 0.000 1.050 259 K CA 1.389 57.605 56.287 -0.118 0.000 0.935 259 K CB -0.001 32.446 32.500 -0.089 0.000 0.715 259 K HN 0.067 nan 8.250 nan 0.000 0.439 260 K N 0.724 121.016 120.400 -0.180 0.000 2.063 260 K HA -0.144 4.176 4.320 0.000 0.000 0.208 260 K C 1.989 178.472 176.600 -0.195 0.000 1.048 260 K CA 1.704 57.880 56.287 -0.184 0.000 0.928 260 K CB -0.118 32.232 32.500 -0.251 0.000 0.713 260 K HN 0.186 nan 8.250 nan 0.000 0.442 261 I N 0.963 121.361 120.570 -0.286 0.000 2.252 261 I HA -0.245 3.925 4.170 0.000 0.000 0.245 261 I C 2.142 178.168 176.117 -0.151 0.000 1.102 261 I CA 1.444 62.580 61.300 -0.273 0.000 1.385 261 I CB -0.325 37.405 38.000 -0.451 0.000 1.064 261 I HN 0.301 nan 8.210 nan 0.000 0.414 262 D N 0.968 121.288 120.400 -0.133 0.000 2.097 262 D HA -0.202 4.438 4.640 0.000 0.000 0.197 262 D C 1.717 177.984 176.300 -0.055 0.000 0.984 262 D CA 1.360 55.312 54.000 -0.080 0.000 0.826 262 D CB 0.001 40.756 40.800 -0.075 0.000 0.973 262 D HN 0.134 nan 8.370 nan 0.000 0.460 263 D N -0.499 119.864 120.400 -0.062 0.000 2.264 263 D HA -0.042 4.598 4.640 0.000 0.000 0.208 263 D C 0.986 177.269 176.300 -0.028 0.000 0.966 263 D CA 0.595 54.570 54.000 -0.042 0.000 0.864 263 D CB -0.170 40.602 40.800 -0.046 0.000 0.933 263 D HN 0.272 nan 8.370 nan 0.000 0.499 264 N N 0.998 119.680 118.700 -0.031 0.000 2.235 264 N HA -0.033 4.707 4.740 0.000 0.000 0.209 264 N C -0.686 174.830 175.510 0.009 0.000 1.122 264 N CA 0.140 53.186 53.050 -0.008 0.000 0.845 264 N CB 0.726 39.211 38.487 -0.004 0.000 1.004 264 N HN 0.019 nan 8.380 nan 0.000 0.499 265 D N 0.359 120.760 120.400 0.001 0.000 2.699 265 D HA -0.160 4.480 4.640 0.000 0.000 0.239 265 D C 0.025 176.351 176.300 0.043 0.000 1.136 265 D CA 0.470 54.481 54.000 0.017 0.000 0.668 265 D CB -1.473 39.340 40.800 0.022 0.000 1.060 265 D HN 0.317 nan 8.370 nan 0.000 0.429 266 A N 0.152 122.997 122.820 0.041 0.000 2.462 266 A HA 0.429 4.749 4.320 0.000 0.000 0.243 266 A C 1.565 179.213 177.584 0.107 0.000 1.076 266 A CA 0.367 52.463 52.037 0.099 0.000 0.773 266 A CB 0.795 19.857 19.000 0.104 0.000 1.010 266 A HN 0.643 nan 8.150 nan 0.000 0.493 267 V N -0.574 119.426 119.914 0.143 0.000 3.539 267 V HA 0.348 4.468 4.120 0.000 0.000 0.262 267 V C 0.631 176.809 176.094 0.139 0.000 1.381 267 V CA 1.069 63.440 62.300 0.118 0.000 1.060 267 V CB -0.281 31.596 31.823 0.090 0.000 0.842 267 V HN 0.915 nan 8.190 nan 0.000 0.445 268 T N 0.548 115.219 114.554 0.196 0.000 2.906 268 T HA 0.573 4.923 4.350 0.000 0.000 0.295 268 T C -1.704 173.131 174.700 0.225 0.000 1.075 268 T CA -0.297 61.905 62.100 0.169 0.000 1.005 268 T CB 2.200 71.139 68.868 0.118 0.000 1.136 268 T HN 0.499 nan 8.240 nan 0.000 0.498 269 E N 1.241 121.478 120.200 0.062 0.000 2.292 269 E HA 0.684 5.035 4.350 0.000 0.000 0.272 269 E C -1.840 174.635 176.600 -0.210 0.000 0.881 269 E CA -0.788 55.541 56.400 -0.120 0.000 0.754 269 E CB 1.922 31.446 29.700 -0.293 0.000 1.201 269 E HN 0.890 nan 8.360 nan 0.000 0.425 270 A N 3.171 125.804 122.820 -0.311 0.000 2.517 270 A HA 0.510 4.830 4.320 0.000 0.000 0.297 270 A C -0.676 176.365 177.584 -0.906 0.000 1.050 270 A CA -0.428 51.238 52.037 -0.619 0.000 0.694 270 A CB -0.048 18.300 19.000 -1.086 0.000 1.277 270 A HN 0.987 nan 8.150 nan 0.000 0.400 271 F N 0.361 120.266 119.950 -0.076 0.000 2.970 271 F HA -0.099 4.428 4.527 -0.000 0.000 0.251 271 F C 1.182 177.005 175.800 0.038 0.000 0.993 271 F CA 0.709 58.696 58.000 -0.021 0.000 0.869 271 F CB -1.683 37.292 39.000 -0.042 0.000 0.762 271 F HN 2.374 nan 8.300 nan 0.000 0.817 272 G N -1.668 107.058 108.800 -0.124 0.000 2.157 272 G HA2 -0.297 3.663 3.960 0.000 0.000 0.248 272 G HA3 -0.297 3.663 3.960 0.000 0.000 0.248 272 G C -0.251 174.349 174.900 -0.499 0.000 0.979 272 G CA 0.063 45.013 45.100 -0.250 0.000 0.650 272 G HN 0.912 nan 8.290 nan 0.000 0.529 273 Y N -0.937 119.046 120.300 -0.528 0.000 2.485 273 Y HA 0.700 5.250 4.550 -0.000 0.000 0.345 273 Y C 0.059 175.441 175.900 -0.863 0.000 0.998 273 Y CA -1.178 56.529 58.100 -0.654 0.000 1.059 273 Y CB 1.514 39.503 38.460 -0.784 0.000 1.234 273 Y HN 0.121 nan 8.280 nan 0.000 0.461 274 Y N 2.090 122.164 120.300 -0.377 0.000 2.377 274 Y HA 0.588 5.138 4.550 0.000 0.000 0.339 274 Y C -1.016 174.659 175.900 -0.375 0.000 1.011 274 Y CA -1.114 56.862 58.100 -0.206 0.000 1.093 274 Y CB 1.225 39.667 38.460 -0.031 0.000 1.201 274 Y HN 0.372 nan 8.280 nan 0.000 0.455 275 F N 1.669 121.717 119.950 0.163 0.000 2.577 275 F HA 0.425 4.952 4.527 0.000 0.000 0.318 275 F C 0.042 175.896 175.800 0.091 0.000 1.065 275 F CA -1.282 56.780 58.000 0.104 0.000 0.929 275 F CB 1.333 40.367 39.000 0.057 0.000 1.237 275 F HN 0.534 nan 8.300 nan 0.000 0.468 276 N N 0.961 119.814 118.700 0.254 0.000 2.418 276 N HA 0.372 5.112 4.740 0.000 0.000 0.283 276 N C 0.704 176.294 175.510 0.132 0.000 1.267 276 N CA -0.154 52.989 53.050 0.156 0.000 0.975 276 N CB 0.054 38.603 38.487 0.104 0.000 1.167 276 N HN 0.656 nan 8.380 nan 0.000 0.581 277 A N -1.123 121.749 122.820 0.086 0.000 2.070 277 A HA -0.119 4.201 4.320 0.000 0.000 0.220 277 A C 0.878 178.490 177.584 0.045 0.000 1.159 277 A CA 1.341 53.415 52.037 0.062 0.000 0.656 277 A CB -0.591 18.437 19.000 0.047 0.000 0.800 277 A HN 0.682 nan 8.150 nan 0.000 0.453 278 D N -1.111 119.318 120.400 0.049 0.000 2.328 278 D HA 0.261 4.901 4.640 0.000 0.000 0.221 278 D C 1.314 177.625 176.300 0.019 0.000 1.072 278 D CA 0.934 54.952 54.000 0.030 0.000 0.850 278 D CB 0.014 40.833 40.800 0.032 0.000 0.922 278 D HN 0.541 nan 8.370 nan 0.000 0.516 279 G N 1.569 110.390 108.800 0.036 0.000 2.153 279 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 279 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 279 G C -0.009 174.984 174.900 0.155 0.000 0.994 279 G CA -0.045 45.046 45.100 -0.016 0.000 0.698 279 G HN 0.372 nan 8.290 nan 0.000 0.521 280 E N -0.157 120.160 120.200 0.196 0.000 2.283 280 E HA 0.459 4.809 4.350 0.000 0.000 0.278 280 E C 0.656 177.397 176.600 0.235 0.000 1.027 280 E CA -0.858 55.662 56.400 0.200 0.000 0.843 280 E CB 1.981 31.744 29.700 0.105 0.000 1.062 280 E HN 0.097 nan 8.360 nan 0.000 0.401 281 V N 3.706 123.704 119.914 0.141 0.000 2.557 281 V HA -0.083 4.037 4.120 0.000 0.000 0.301 281 V C 1.169 177.263 176.094 0.000 0.000 1.026 281 V CA 0.515 62.758 62.300 -0.095 0.000 1.137 281 V CB 0.644 32.427 31.823 -0.066 0.000 0.917 281 V HN 0.708 nan 8.190 nan 0.000 0.484 282 V N 1.407 121.322 119.914 0.001 0.000 3.635 282 V HA 0.434 4.554 4.120 0.000 0.000 0.266 282 V C 0.301 176.468 176.094 0.122 0.000 1.316 282 V CA 0.525 62.862 62.300 0.062 0.000 1.060 282 V CB -0.217 31.646 31.823 0.067 0.000 0.820 282 V HN 0.920 nan 8.190 nan 0.000 0.447 283 H N 0.601 119.669 119.070 -0.003 0.000 3.094 283 H HA 0.628 5.184 4.556 -0.000 0.000 0.346 283 H C -1.282 174.057 175.328 0.019 0.000 1.238 283 H CA -0.628 55.424 56.048 0.006 0.000 1.209 283 H CB 1.934 31.674 29.762 -0.036 0.000 1.911 283 H HN 0.270 nan 8.280 nan 0.000 0.540 284 K N 4.398 124.353 120.400 -0.742 0.000 2.345 284 K HA 0.515 4.835 4.320 0.000 0.000 0.255 284 K C -1.093 175.062 176.600 -0.741 0.000 0.934 284 K CA -0.873 54.970 56.287 -0.739 0.000 0.801 284 K CB 1.637 33.729 32.500 -0.681 0.000 1.137 284 K HN 0.389 nan 8.250 nan 0.000 0.424 285 V N 4.185 123.834 119.914 -0.442 0.000 2.673 285 V HA -0.057 4.064 4.120 0.000 0.000 0.303 285 V C 0.662 176.673 176.094 -0.139 0.000 1.046 285 V CA -0.065 62.128 62.300 -0.178 0.000 1.126 285 V CB 0.341 32.107 31.823 -0.095 0.000 0.934 285 V HN 0.812 nan 8.190 nan 0.000 0.487 286 H N 3.839 122.819 119.070 -0.150 0.000 3.191 286 H HA 0.223 4.779 4.556 0.000 0.000 0.261 286 H C -0.080 175.154 175.328 -0.157 0.000 1.013 286 H CA 0.000 55.968 56.048 -0.133 0.000 1.457 286 H CB 0.243 29.961 29.762 -0.074 0.000 1.535 286 H HN 0.780 nan 8.280 nan 0.000 0.518 287 S N 3.640 119.234 115.700 -0.176 0.000 2.638 287 S HA 0.374 4.844 4.470 0.000 0.000 0.274 287 S C -0.638 173.852 174.600 -0.184 0.000 1.157 287 S CA -0.717 57.344 58.200 -0.232 0.000 0.826 287 S CB 1.962 65.067 63.200 -0.158 0.000 1.139 287 S HN 0.567 nan 8.310 nan 0.000 0.474 288 V N -1.259 118.554 119.914 -0.169 0.000 3.019 288 V HA 1.079 5.199 4.120 0.000 0.000 0.317 288 V C 0.409 176.484 176.094 -0.032 0.000 1.094 288 V CA 0.150 62.412 62.300 -0.063 0.000 1.000 288 V CB 0.516 32.338 31.823 -0.001 0.000 1.060 288 V HN 1.817 nan 8.190 nan 0.000 0.443 292 L N 1.516 122.765 121.223 0.043 0.000 2.081 292 L HA -0.190 4.150 4.340 0.000 0.000 0.212 292 L C 1.304 178.145 176.870 -0.049 0.000 1.080 292 L CA 2.383 57.137 54.840 -0.143 0.000 0.754 292 L CB -0.223 41.547 42.059 -0.481 0.000 0.893 292 L HN 0.686 nan 8.230 nan 0.000 0.433 293 D N -0.296 120.101 120.400 -0.005 0.000 2.218 293 D HA -0.159 4.481 4.640 0.000 0.000 0.204 293 D C 1.621 177.916 176.300 -0.008 0.000 0.976 293 D CA 1.181 55.183 54.000 0.003 0.000 0.853 293 D CB -0.222 40.591 40.800 0.022 0.000 0.939 293 D HN 0.472 nan 8.370 nan 0.000 0.481 294 D N 0.514 120.905 120.400 -0.015 0.000 2.269 294 D HA -0.075 4.565 4.640 0.000 0.000 0.208 294 D C 2.292 178.559 176.300 -0.055 0.000 0.963 294 D CA 0.168 54.151 54.000 -0.028 0.000 0.864 294 D CB -0.216 40.568 40.800 -0.027 0.000 0.936 294 D HN 0.445 nan 8.370 nan 0.000 0.505 295 I N -0.613 119.903 120.570 -0.090 0.000 2.454 295 I HA -0.198 3.972 4.170 0.000 0.000 0.254 295 I C 1.857 177.951 176.117 -0.038 0.000 1.156 295 I CA 1.407 62.646 61.300 -0.101 0.000 1.433 295 I CB -0.189 37.713 38.000 -0.163 0.000 1.082 295 I HN -0.284 nan 8.210 nan 0.000 0.432 296 D N 1.982 122.368 120.400 -0.023 0.000 2.158 296 D HA -0.192 4.448 4.640 0.000 0.000 0.197 296 D C 2.041 178.338 176.300 -0.005 0.000 0.995 296 D CA 1.821 55.817 54.000 -0.007 0.000 0.846 296 D CB 0.039 40.837 40.800 -0.004 0.000 0.941 296 D HN 0.533 nan 8.370 nan 0.000 0.456 297 A N -0.516 122.298 122.820 -0.010 0.000 2.251 297 A HA 0.199 4.519 4.320 0.000 0.000 0.209 297 A C 0.849 178.429 177.584 -0.007 0.000 1.187 297 A CA -0.178 51.855 52.037 -0.006 0.000 0.823 297 A CB -0.238 18.759 19.000 -0.006 0.000 0.846 297 A HN 0.258 nan 8.150 nan 0.000 0.486 298 I N 0.605 121.169 120.570 -0.010 0.000 2.337 298 I HA 0.151 4.321 4.170 0.000 0.000 0.291 298 I C -1.586 174.536 176.117 0.007 0.000 1.046 298 I CA -1.792 59.505 61.300 -0.005 0.000 1.324 298 I CB 1.532 39.523 38.000 -0.015 0.000 1.409 298 I HN 0.033 nan 8.210 nan 0.000 0.494 299 P HA -0.103 nan 4.420 nan 0.000 0.216 299 P C -0.314 176.998 177.300 0.020 0.000 1.150 299 P CA 1.423 64.532 63.100 0.015 0.000 0.837 299 P CB 0.225 31.935 31.700 0.016 0.000 0.786 300 D N -0.348 120.068 120.400 0.027 0.000 2.593 300 D HA 0.369 5.009 4.640 0.000 0.000 0.251 300 D C -0.281 176.046 176.300 0.045 0.000 1.140 300 D CA -0.243 53.775 54.000 0.030 0.000 0.855 300 D CB 1.901 42.715 40.800 0.024 0.000 1.267 300 D HN 0.013 nan 8.370 nan 0.000 0.532 301 I N 2.664 123.271 120.570 0.061 0.000 2.498 301 I HA 0.446 4.616 4.170 0.000 0.000 0.290 301 I C -0.318 175.851 176.117 0.086 0.000 1.032 301 I CA -0.731 60.631 61.300 0.103 0.000 1.073 301 I CB 2.194 40.290 38.000 0.160 0.000 1.251 301 I HN 0.125 nan 8.210 nan 0.000 0.426 302 I N 5.285 125.888 120.570 0.054 0.000 2.439 302 I HA 0.548 4.718 4.170 0.000 0.000 0.285 302 I C -0.055 175.980 176.117 -0.136 0.000 1.021 302 I CA -0.510 60.782 61.300 -0.013 0.000 1.091 302 I CB 1.940 39.928 38.000 -0.021 0.000 1.242 302 I HN 0.611 nan 8.210 nan 0.000 0.439 303 A N 6.561 129.271 122.820 -0.184 0.000 2.290 303 A HA 0.797 5.117 4.320 0.000 0.000 0.310 303 A C -0.587 176.904 177.584 -0.155 0.000 1.202 303 A CA -0.444 51.346 52.037 -0.412 0.000 0.837 303 A CB 0.989 19.898 19.000 -0.153 0.000 1.139 303 A HN 0.458 nan 8.150 nan 0.000 0.509 304 V N 1.538 121.363 119.914 -0.149 0.000 2.409 304 V HA 0.763 4.884 4.120 0.000 0.000 0.290 304 V C 0.087 176.158 176.094 -0.039 0.000 1.017 304 V CA 0.161 62.424 62.300 -0.062 0.000 0.841 304 V CB 0.767 32.563 31.823 -0.044 0.000 1.003 304 V HN 1.477 nan 8.190 nan 0.000 0.426 305 A N 3.496 126.308 122.820 -0.014 0.000 2.565 305 A HA 0.964 5.284 4.320 0.000 0.000 0.298 305 A C -0.299 177.288 177.584 0.005 0.000 1.062 305 A CA 0.157 52.193 52.037 -0.001 0.000 0.723 305 A CB 1.755 20.763 19.000 0.013 0.000 1.282 305 A HN 1.391 nan 8.150 nan 0.000 0.400 306 G N -0.445 108.351 108.800 -0.006 0.000 2.634 306 G HA2 0.951 4.911 3.960 0.000 0.000 0.309 306 G HA3 0.951 4.911 3.960 0.000 0.000 0.309 306 G C 0.182 175.069 174.900 -0.023 0.000 1.299 306 G CA 0.150 45.242 45.100 -0.013 0.000 0.798 306 G HN 2.703 nan 8.290 nan 0.000 0.490 307 G N -1.462 107.318 108.800 -0.035 0.000 2.785 307 G HA2 0.299 4.259 3.960 0.000 0.000 0.686 307 G HA3 0.299 4.259 3.960 0.000 0.000 0.686 307 G C 0.997 175.883 174.900 -0.024 0.000 1.155 307 G CA 0.509 45.585 45.100 -0.041 0.000 0.760 307 G HN 2.044 nan 8.290 nan 0.000 0.624 308 S N 0.144 115.827 115.700 -0.027 0.000 2.400 308 S HA -0.167 4.303 4.470 0.000 0.000 0.232 308 S C 2.681 177.278 174.600 -0.005 0.000 1.025 308 S CA 2.225 60.416 58.200 -0.015 0.000 0.993 308 S CB -0.404 62.785 63.200 -0.018 0.000 0.808 308 S HN 2.337 nan 8.310 nan 0.000 0.478 309 S N 1.611 117.306 115.700 -0.008 0.000 2.507 309 S HA 0.063 4.533 4.470 0.000 0.000 0.235 309 S C 1.421 176.027 174.600 0.009 0.000 0.988 309 S CA 0.454 58.654 58.200 0.000 0.000 0.944 309 S CB -0.397 62.801 63.200 -0.003 0.000 0.762 309 S HN 0.607 nan 8.310 nan 0.000 0.526 310 K N 0.485 120.891 120.400 0.010 0.000 2.358 310 K HA 0.421 4.741 4.320 0.000 0.000 0.197 310 K C 2.026 178.646 176.600 0.034 0.000 1.025 310 K CA 0.395 56.694 56.287 0.021 0.000 1.104 310 K CB 0.085 32.595 32.500 0.017 0.000 0.855 310 K HN 0.417 nan 8.250 nan 0.000 0.531 311 A N 1.856 124.694 122.820 0.029 0.000 1.892 311 A HA -0.241 4.079 4.320 0.000 0.000 0.218 311 A C 1.795 179.410 177.584 0.050 0.000 1.188 311 A CA 1.737 53.797 52.037 0.038 0.000 0.631 311 A CB -0.273 18.742 19.000 0.025 0.000 0.822 311 A HN 0.191 nan 8.150 nan 0.000 0.447 312 E N 0.092 120.317 120.200 0.042 0.000 2.077 312 E HA -0.026 4.324 4.350 0.000 0.000 0.193 312 E C 2.240 178.875 176.600 0.058 0.000 0.989 312 E CA 1.392 57.820 56.400 0.047 0.000 0.800 312 E CB -0.579 29.144 29.700 0.039 0.000 0.746 312 E HN 0.583 nan 8.360 nan 0.000 0.452 313 A N 0.591 123.445 122.820 0.056 0.000 1.902 313 A HA -0.173 4.147 4.320 0.000 0.000 0.217 313 A C 2.274 179.898 177.584 0.068 0.000 1.181 313 A CA 1.325 53.396 52.037 0.057 0.000 0.623 313 A CB -0.665 18.360 19.000 0.041 0.000 0.818 313 A HN 0.206 nan 8.150 nan 0.000 0.443 314 I N -0.949 119.679 120.570 0.096 0.000 2.202 314 I HA -0.224 3.946 4.170 0.000 0.000 0.242 314 I C 2.564 178.833 176.117 0.253 0.000 1.091 314 I CA 1.622 63.036 61.300 0.189 0.000 1.368 314 I CB -0.317 37.804 38.000 0.201 0.000 1.058 314 I HN 0.510 nan 8.210 nan 0.000 0.410 315 E N 1.221 121.519 120.200 0.164 0.000 2.058 315 E HA -0.283 4.067 4.350 0.000 0.000 0.194 315 E C 2.243 178.902 176.600 0.098 0.000 0.997 315 E CA 1.556 58.039 56.400 0.139 0.000 0.801 315 E CB -0.028 29.721 29.700 0.082 0.000 0.746 315 E HN 0.497 nan 8.360 nan 0.000 0.450 316 A N 0.236 123.093 122.820 0.061 0.000 1.873 316 A HA -0.203 4.117 4.320 0.000 0.000 0.215 316 A C 2.056 179.588 177.584 -0.087 0.000 1.186 316 A CA 1.476 53.523 52.037 0.016 0.000 0.616 316 A CB -0.989 18.040 19.000 0.049 0.000 0.823 316 A HN 0.573 nan 8.150 nan 0.000 0.442 317 Y N -0.420 119.714 120.300 -0.276 0.000 2.165 317 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 317 Y C 1.140 176.677 175.900 -0.605 0.000 1.155 317 Y CA 1.624 59.350 58.100 -0.622 0.000 1.164 317 Y CB -0.338 37.644 38.460 -0.797 0.000 0.978 317 Y HN 0.259 nan 8.280 nan 0.000 0.513 318 F N 0.077 119.893 119.950 -0.222 0.000 2.660 318 F HA 0.196 4.723 4.527 0.000 0.000 0.297 318 F C 1.622 177.317 175.800 -0.175 0.000 1.132 318 F CA -0.214 57.644 58.000 -0.238 0.000 1.372 318 F CB -0.105 38.852 39.000 -0.071 0.000 1.003 318 F HN -0.158 nan 8.300 nan 0.000 0.524 319 K N 0.388 120.747 120.400 -0.068 0.000 2.362 319 K HA -0.004 4.316 4.320 0.000 0.000 0.200 319 K C 0.615 177.174 176.600 -0.067 0.000 1.046 319 K CA 0.730 56.990 56.287 -0.044 0.000 0.952 319 K CB 0.071 32.545 32.500 -0.042 0.000 0.753 319 K HN 0.138 nan 8.250 nan 0.000 0.466 320 K N 0.575 120.890 120.400 -0.142 0.000 2.267 320 K HA 0.379 4.699 4.320 0.000 0.000 0.246 320 K C -2.700 173.841 176.600 -0.098 0.000 0.954 320 K CA -2.631 53.584 56.287 -0.119 0.000 0.824 320 K CB 1.076 33.481 32.500 -0.157 0.000 1.167 320 K HN -0.265 nan 8.250 nan 0.000 0.431 321 P HA 0.168 nan 4.420 nan 0.000 0.267 321 P C 0.185 177.473 177.300 -0.019 0.000 1.205 321 P CA -0.036 63.058 63.100 -0.011 0.000 0.765 321 P CB 0.553 32.249 31.700 -0.007 0.000 0.828 322 R N 2.072 122.601 120.500 0.047 0.000 2.531 322 R HA 0.131 4.471 4.340 0.000 0.000 0.316 322 R C 0.137 176.511 176.300 0.124 0.000 0.955 322 R CA -0.352 55.796 56.100 0.080 0.000 1.120 322 R CB -0.840 29.550 30.300 0.149 0.000 1.361 322 R HN 0.404 nan 8.270 nan 0.000 0.534 323 N N 1.359 120.113 118.700 0.089 0.000 2.727 323 N HA -0.149 4.591 4.740 0.000 0.000 0.249 323 N C -1.318 174.246 175.510 0.091 0.000 1.048 323 N CA 1.079 54.167 53.050 0.065 0.000 0.714 323 N CB -0.697 37.816 38.487 0.044 0.000 0.959 323 N HN 0.103 nan 8.380 nan 0.000 0.544 324 T N -0.470 114.167 114.554 0.138 0.000 2.888 324 T HA 0.559 4.909 4.350 0.000 0.000 0.284 324 T C -0.062 174.666 174.700 0.047 0.000 1.017 324 T CA -0.569 61.636 62.100 0.175 0.000 1.022 324 T CB 1.984 71.122 68.868 0.449 0.000 1.013 324 T HN -0.033 nan 8.240 nan 0.000 0.465 325 V N 3.721 123.649 119.914 0.022 0.000 2.407 325 V HA 0.404 4.524 4.120 0.000 0.000 0.278 325 V C -0.244 175.818 176.094 -0.054 0.000 1.037 325 V CA -0.713 61.560 62.300 -0.045 0.000 0.900 325 V CB 1.232 33.032 31.823 -0.038 0.000 0.983 325 V HN 0.629 nan 8.190 nan 0.000 0.459 326 L N 7.038 128.183 121.223 -0.130 0.000 2.282 326 L HA 0.588 4.928 4.340 0.000 0.000 0.288 326 L C -0.337 176.488 176.870 -0.075 0.000 1.033 326 L CA 0.212 54.990 54.840 -0.104 0.000 0.807 326 L CB 1.618 43.536 42.059 -0.235 0.000 1.209 326 L HN 0.419 nan 8.230 nan 0.000 0.423 327 V N 5.470 125.357 119.914 -0.046 0.000 2.350 327 V HA 0.621 4.741 4.120 0.000 0.000 0.276 327 V C 0.306 176.383 176.094 -0.027 0.000 1.028 327 V CA -0.112 62.164 62.300 -0.039 0.000 0.860 327 V CB 0.858 32.659 31.823 -0.036 0.000 0.990 327 V HN 0.971 nan 8.190 nan 0.000 0.453 328 T N 3.001 117.538 114.554 -0.028 0.000 2.654 328 T HA 0.585 4.935 4.350 0.000 0.000 0.289 328 T C -1.842 172.843 174.700 -0.025 0.000 1.062 328 T CA -0.458 61.630 62.100 -0.020 0.000 1.041 328 T CB 1.957 70.819 68.868 -0.010 0.000 1.417 328 T HN 0.832 nan 8.240 nan 0.000 0.510 329 D N -0.607 119.777 120.400 -0.027 0.000 2.533 329 D HA 0.408 5.048 4.640 0.000 0.000 0.247 329 D C 0.678 176.960 176.300 -0.029 0.000 1.056 329 D CA -0.637 53.343 54.000 -0.033 0.000 1.054 329 D CB 0.564 41.332 40.800 -0.053 0.000 1.400 329 D HN 0.601 nan 8.370 nan 0.000 0.533 330 E N -0.060 120.123 120.200 -0.030 0.000 2.153 330 E HA -0.097 4.253 4.350 0.000 0.000 0.194 330 E C 1.935 178.520 176.600 -0.026 0.000 0.988 330 E CA 1.203 57.589 56.400 -0.024 0.000 0.811 330 E CB -0.340 29.348 29.700 -0.019 0.000 0.746 330 E HN 0.657 nan 8.360 nan 0.000 0.466 331 G N 1.547 110.324 108.800 -0.038 0.000 2.553 331 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 331 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 331 G C 1.663 176.550 174.900 -0.022 0.000 1.195 331 G CA 1.374 46.451 45.100 -0.037 0.000 0.779 331 G HN 0.395 nan 8.290 nan 0.000 0.577 332 A N 0.777 123.587 122.820 -0.018 0.000 1.872 332 A HA 0.406 4.726 4.320 0.000 0.000 0.214 332 A C 2.845 180.430 177.584 0.001 0.000 1.187 332 A CA 2.217 54.252 52.037 -0.002 0.000 0.614 332 A CB -0.844 18.160 19.000 0.007 0.000 0.826 332 A HN 0.921 nan 8.150 nan 0.000 0.442 333 A N -0.080 122.737 122.820 -0.006 0.000 1.902 333 A HA -0.166 4.154 4.320 0.000 0.000 0.217 333 A C 2.125 179.705 177.584 -0.007 0.000 1.181 333 A CA 1.872 53.904 52.037 -0.008 0.000 0.623 333 A CB -0.419 18.571 19.000 -0.017 0.000 0.818 333 A HN 0.525 nan 8.150 nan 0.000 0.443 334 K N -0.582 119.814 120.400 -0.008 0.000 2.103 334 K HA -0.098 4.222 4.320 0.000 0.000 0.204 334 K C 2.176 178.775 176.600 -0.003 0.000 1.052 334 K CA 1.420 57.703 56.287 -0.006 0.000 0.945 334 K CB -0.098 32.398 32.500 -0.008 0.000 0.722 334 K HN 0.508 nan 8.250 nan 0.000 0.443 335 K N 1.453 121.852 120.400 -0.002 0.000 2.097 335 K HA -0.103 4.217 4.320 0.000 0.000 0.205 335 K C 2.062 178.666 176.600 0.007 0.000 1.050 335 K CA 0.816 57.104 56.287 0.002 0.000 0.938 335 K CB -0.023 32.477 32.500 0.001 0.000 0.718 335 K HN 0.053 nan 8.250 nan 0.000 0.442 336 L N 0.686 121.915 121.223 0.009 0.000 2.027 336 L HA -0.089 4.251 4.340 0.000 0.000 0.206 336 L C 1.847 178.723 176.870 0.009 0.000 1.074 336 L CA 1.176 56.025 54.840 0.015 0.000 0.745 336 L CB 0.008 42.080 42.059 0.022 0.000 0.898 336 L HN 0.227 nan 8.230 nan 0.000 0.433 337 L N -0.679 120.546 121.223 0.003 0.000 2.558 337 L HA 0.092 4.432 4.340 0.000 0.000 0.225 337 L C 0.715 177.585 176.870 0.000 0.000 1.128 337 L CA -0.014 54.826 54.840 -0.000 0.000 0.868 337 L CB -0.148 41.908 42.059 -0.005 0.000 1.006 337 L HN 0.371 nan 8.230 nan 0.000 0.454 338 R N 0.000 120.501 120.500 0.001 0.000 2.786 338 R HA 0.000 4.340 4.340 0.000 0.000 0.208 338 R CA 0.000 56.101 56.100 0.001 0.000 0.921 338 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 338 R HN 0.000 nan 8.270 nan 0.000 0.535