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 2www_1_C DATA FIRST_RESID 84 DATA SEQUENCE RFVDKLYTGL IQGQRACLAE AITLVESTHS RKKELAQVLL QKVLLYHREQ DATA SEQUENCE EQSNKGKPLA FRVGLSGPPG AGKSTFIEYF GKMLTERGHK LSVLAVDPSX DATA SEQUENCE XXXXXXXXXX XXXXTELSRD MNAYIRXXXX XXXXXXVTRT TNEAILLCEG DATA SEQUENCE AGYDIILIET VGVGQSEFAV ADMVDMFVLL LPPAXXXXXX XXXXXXIEMA DATA SEQUENCE DLVAVTKSDG DLIVPARRIQ AEYVSALKLL RKXXXXWKPK VIRISARSGE DATA SEQUENCE GISEMWDKMK DFQDLMLASG ELTAKRRKQQ KVWMWNLIQE SVLEHFRTHP DATA SEQUENCE TVREQIPLLE QKVLIGALSP GLAADFLLKA FKS 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 84 R HA 0.000 nan 4.340 nan 0.000 0.208 84 R C 0.000 176.366 176.300 0.109 0.000 0.893 84 R CA 0.000 56.147 56.100 0.079 0.000 0.921 84 R CB 0.000 30.346 30.300 0.077 0.000 0.687 85 F N 2.104 122.066 119.950 0.019 0.000 2.102 85 F HA 0.016 4.543 4.527 0.000 0.000 0.298 85 F C 2.000 177.821 175.800 0.035 0.000 1.105 85 F CA 2.417 60.431 58.000 0.024 0.000 1.239 85 F CB -0.305 38.708 39.000 0.021 0.000 0.991 85 F HN 0.021 nan 8.300 nan 0.000 0.474 86 V N 1.090 120.891 119.914 -0.188 0.000 2.282 86 V HA -0.346 3.774 4.120 0.000 0.000 0.249 86 V C 2.145 178.155 176.094 -0.140 0.000 1.057 86 V CA 2.392 64.555 62.300 -0.229 0.000 1.032 86 V CB -0.830 30.965 31.823 -0.046 0.000 0.645 86 V HN 0.310 nan 8.190 nan 0.000 0.447 87 D N 0.178 120.544 120.400 -0.058 0.000 2.149 87 D HA -0.133 4.507 4.640 0.000 0.000 0.198 87 D C 2.313 178.625 176.300 0.020 0.000 0.990 87 D CA 1.953 55.956 54.000 0.006 0.000 0.839 87 D CB -0.219 40.584 40.800 0.005 0.000 0.948 87 D HN 0.574 nan 8.370 nan 0.000 0.460 88 K N 0.662 121.030 120.400 -0.054 0.000 2.007 88 K HA 0.011 4.331 4.320 0.000 0.000 0.206 88 K C 2.056 178.589 176.600 -0.112 0.000 1.047 88 K CA 0.812 57.063 56.287 -0.060 0.000 0.937 88 K CB -1.213 31.266 32.500 -0.034 0.000 0.718 88 K HN 0.089 nan 8.250 nan 0.000 0.438 89 L N -0.109 120.974 121.223 -0.233 0.000 2.187 89 L HA -0.066 4.274 4.340 0.000 0.000 0.213 89 L C 2.411 179.203 176.870 -0.129 0.000 1.100 89 L CA 1.801 56.494 54.840 -0.245 0.000 0.765 89 L CB -0.500 41.273 42.059 -0.476 0.000 0.904 89 L HN 0.617 nan 8.230 nan 0.000 0.437 90 Y N -0.502 119.685 120.300 -0.187 0.000 2.153 90 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 90 Y C 2.434 178.245 175.900 -0.149 0.000 1.127 90 Y CA 2.153 60.166 58.100 -0.146 0.000 1.131 90 Y CB -0.716 37.668 38.460 -0.127 0.000 0.995 90 Y HN 0.147 nan 8.280 nan 0.000 0.505 91 T N -0.185 114.247 114.554 -0.203 0.000 2.684 91 T HA -0.158 4.192 4.350 0.000 0.000 0.267 91 T C 2.041 176.591 174.700 -0.251 0.000 1.036 91 T CA 1.565 63.511 62.100 -0.256 0.000 1.148 91 T CB -1.141 67.681 68.868 -0.076 0.000 0.863 91 T HN 0.571 nan 8.240 nan 0.000 0.436 92 G N 1.166 109.862 108.800 -0.174 0.000 2.422 92 G HA2 -0.079 3.881 3.960 0.000 0.000 0.218 92 G HA3 -0.079 3.881 3.960 0.000 0.000 0.218 92 G C 1.549 176.357 174.900 -0.153 0.000 1.140 92 G CA 0.799 45.818 45.100 -0.135 0.000 0.775 92 G HN 0.493 nan 8.290 nan 0.000 0.545 93 L N 1.008 122.115 121.223 -0.193 0.000 2.044 93 L HA 0.111 4.451 4.340 0.000 0.000 0.205 93 L C 2.637 179.382 176.870 -0.207 0.000 1.075 93 L CA 1.773 56.510 54.840 -0.171 0.000 0.747 93 L CB -0.365 41.603 42.059 -0.152 0.000 0.903 93 L HN 0.344 nan 8.230 nan 0.000 0.435 94 I N -1.695 118.646 120.570 -0.382 0.000 2.614 94 I HA -0.083 4.087 4.170 0.000 0.000 0.258 94 I C 2.375 178.335 176.117 -0.263 0.000 1.189 94 I CA 1.405 62.451 61.300 -0.423 0.000 1.462 94 I CB -1.095 36.367 38.000 -0.897 0.000 1.092 94 I HN 0.384 nan 8.210 nan 0.000 0.442 95 Q N 1.703 121.373 119.800 -0.218 0.000 2.432 95 Q HA 0.364 4.704 4.340 0.000 0.000 0.205 95 Q C 1.963 177.901 176.000 -0.104 0.000 0.945 95 Q CA 1.013 56.733 55.803 -0.138 0.000 0.924 95 Q CB -0.557 28.108 28.738 -0.121 0.000 1.016 95 Q HN 0.983 nan 8.270 nan 0.000 0.503 96 G N -3.100 105.637 108.800 -0.104 0.000 2.159 96 G HA2 0.110 4.070 3.960 0.000 0.000 0.227 96 G HA3 0.110 4.070 3.960 0.000 0.000 0.227 96 G C 0.513 175.376 174.900 -0.061 0.000 0.986 96 G CA 0.799 45.845 45.100 -0.090 0.000 0.651 96 G HN 1.619 nan 8.290 nan 0.000 0.523 97 Q N 0.404 120.168 119.800 -0.060 0.000 2.286 97 Q HA 0.656 4.996 4.340 0.000 0.000 0.265 97 Q C 1.356 177.337 176.000 -0.032 0.000 1.080 97 Q CA 0.877 56.657 55.803 -0.039 0.000 0.906 97 Q CB -0.042 28.671 28.738 -0.041 0.000 1.227 97 Q HN 0.649 nan 8.270 nan 0.000 0.409 98 R N 1.705 122.204 120.500 -0.001 0.000 2.133 98 R HA -0.215 4.125 4.340 0.000 0.000 0.247 98 R C 2.406 178.681 176.300 -0.041 0.000 1.151 98 R CA 2.051 58.150 56.100 -0.001 0.000 0.971 98 R CB -0.195 30.164 30.300 0.099 0.000 0.866 98 R HN 0.847 nan 8.270 nan 0.000 0.447 99 A N -0.394 122.426 122.820 -0.000 0.000 1.929 99 A HA -0.143 4.177 4.320 0.000 0.000 0.216 99 A C 2.238 179.815 177.584 -0.012 0.000 1.176 99 A CA 1.298 53.344 52.037 0.014 0.000 0.628 99 A CB -0.580 18.437 19.000 0.029 0.000 0.816 99 A HN 0.507 nan 8.150 nan 0.000 0.444 100 C N -1.434 117.843 119.300 -0.038 0.000 2.437 100 C HA 0.129 4.590 4.460 0.000 0.000 0.283 100 C C 2.836 177.776 174.990 -0.083 0.000 1.424 100 C CA 1.280 60.263 59.018 -0.059 0.000 1.782 100 C CB -1.400 26.294 27.740 -0.077 0.000 1.833 100 C HN 0.639 nan 8.230 nan 0.000 0.532 101 L N -0.769 120.378 121.223 -0.125 0.000 2.357 101 L HA 0.570 4.910 4.340 0.000 0.000 0.211 101 L C 2.576 179.318 176.870 -0.214 0.000 1.075 101 L CA 1.566 56.289 54.840 -0.196 0.000 0.830 101 L CB -1.627 40.246 42.059 -0.310 0.000 0.996 101 L HN 0.321 nan 8.230 nan 0.000 0.467 102 A N 0.127 122.848 122.820 -0.165 0.000 1.969 102 A HA 0.099 4.419 4.320 0.000 0.000 0.218 102 A C 2.308 179.930 177.584 0.064 0.000 1.169 102 A CA 2.041 54.096 52.037 0.030 0.000 0.635 102 A CB -0.639 18.454 19.000 0.155 0.000 0.810 102 A HN 0.916 nan 8.150 nan 0.000 0.445 103 E N -0.446 119.780 120.200 0.043 0.000 2.170 103 E HA 0.247 4.598 4.350 0.000 0.000 0.191 103 E C 2.204 178.850 176.600 0.077 0.000 0.981 103 E CA 1.378 57.825 56.400 0.079 0.000 0.830 103 E CB -0.994 28.767 29.700 0.103 0.000 0.775 103 E HN 0.886 nan 8.360 nan 0.000 0.470 104 A N 0.627 123.464 122.820 0.028 0.000 1.902 104 A HA 0.009 4.329 4.320 0.000 0.000 0.217 104 A C 2.463 180.073 177.584 0.043 0.000 1.181 104 A CA 1.562 53.612 52.037 0.022 0.000 0.623 104 A CB -0.397 18.593 19.000 -0.017 0.000 0.818 104 A HN 0.491 nan 8.150 nan 0.000 0.443 105 I N -0.343 120.249 120.570 0.038 0.000 2.286 105 I HA -0.138 4.032 4.170 0.000 0.000 0.245 105 I C 3.058 179.213 176.117 0.064 0.000 1.104 105 I CA 1.537 62.870 61.300 0.055 0.000 1.397 105 I CB -0.760 37.283 38.000 0.072 0.000 1.072 105 I HN 0.447 nan 8.210 nan 0.000 0.417 106 T N 1.127 115.725 114.554 0.074 0.000 2.720 106 T HA -0.228 4.122 4.350 0.000 0.000 0.268 106 T C 1.940 176.686 174.700 0.076 0.000 1.037 106 T CA 1.947 64.090 62.100 0.072 0.000 1.144 106 T CB -0.622 68.294 68.868 0.079 0.000 0.864 106 T HN 0.192 nan 8.240 nan 0.000 0.444 107 L N 0.856 122.138 121.223 0.098 0.000 2.012 107 L HA -0.043 4.297 4.340 0.000 0.000 0.210 107 L C 2.600 179.524 176.870 0.090 0.000 1.073 107 L CA 1.597 56.507 54.840 0.117 0.000 0.748 107 L CB -0.653 41.499 42.059 0.156 0.000 0.891 107 L HN 0.165 nan 8.230 nan 0.000 0.431 108 V N -0.175 119.785 119.914 0.077 0.000 2.490 108 V HA -0.247 3.873 4.120 0.000 0.000 0.250 108 V C 2.450 178.574 176.094 0.052 0.000 1.061 108 V CA 2.045 64.386 62.300 0.068 0.000 1.064 108 V CB -0.583 31.282 31.823 0.069 0.000 0.670 108 V HN 0.554 nan 8.190 nan 0.000 0.461 109 E N -0.651 119.574 120.200 0.042 0.000 2.371 109 E HA 0.015 4.365 4.350 0.000 0.000 0.194 109 E C 1.196 177.797 176.600 0.001 0.000 1.012 109 E CA 0.028 56.441 56.400 0.022 0.000 0.860 109 E CB 0.182 29.895 29.700 0.022 0.000 0.811 109 E HN 0.438 nan 8.360 nan 0.000 0.502 110 S N -0.490 115.214 115.700 0.007 0.000 2.568 110 S HA 0.107 4.577 4.470 0.000 0.000 0.282 110 S C 1.055 175.613 174.600 -0.070 0.000 1.338 110 S CA 0.700 58.879 58.200 -0.036 0.000 1.045 110 S CB 1.037 64.249 63.200 0.021 0.000 0.873 110 S HN 0.355 nan 8.310 nan 0.000 0.516 111 T N 2.942 117.383 114.554 -0.188 0.000 3.060 111 T HA 0.234 4.584 4.350 0.000 0.000 0.249 111 T C 0.444 175.062 174.700 -0.137 0.000 1.079 111 T CA 0.294 62.297 62.100 -0.161 0.000 1.013 111 T CB -0.368 68.405 68.868 -0.159 0.000 0.975 111 T HN 0.836 nan 8.240 nan 0.000 0.518 112 H N 1.717 120.801 119.070 0.022 0.000 2.803 112 H HA 0.280 4.836 4.556 0.000 0.000 0.330 112 H C 1.916 177.258 175.328 0.023 0.000 1.057 112 H CA -0.031 56.028 56.048 0.019 0.000 1.458 112 H CB 1.422 31.192 29.762 0.014 0.000 1.470 112 H HN 0.318 nan 8.280 nan 0.000 0.560 113 S N 2.916 118.706 115.700 0.150 0.000 2.372 113 S HA -0.326 4.144 4.470 0.000 0.000 0.227 113 S C 2.511 177.158 174.600 0.078 0.000 1.044 113 S CA 1.463 59.716 58.200 0.089 0.000 1.050 113 S CB -0.420 62.821 63.200 0.068 0.000 0.901 113 S HN 0.781 nan 8.310 nan 0.000 0.447 114 R N 1.310 121.856 120.500 0.076 0.000 2.092 114 R HA 0.162 4.503 4.340 0.000 0.000 0.231 114 R C 2.731 179.076 176.300 0.076 0.000 1.119 114 R CA 2.254 58.388 56.100 0.057 0.000 0.970 114 R CB -1.993 28.324 30.300 0.028 0.000 0.864 114 R HN 0.859 nan 8.270 nan 0.000 0.440 115 K N 1.623 122.084 120.400 0.103 0.000 2.148 115 K HA -0.052 4.268 4.320 0.000 0.000 0.204 115 K C 2.322 178.982 176.600 0.100 0.000 1.050 115 K CA 1.706 58.061 56.287 0.113 0.000 0.942 115 K CB -0.405 32.178 32.500 0.140 0.000 0.724 115 K HN 0.648 nan 8.250 nan 0.000 0.446 116 K N -0.207 120.243 120.400 0.084 0.000 2.097 116 K HA -0.092 4.228 4.320 0.000 0.000 0.205 116 K C 2.798 179.437 176.600 0.065 0.000 1.050 116 K CA 1.331 57.658 56.287 0.067 0.000 0.938 116 K CB -0.007 32.526 32.500 0.055 0.000 0.718 116 K HN 0.623 nan 8.250 nan 0.000 0.442 117 E N 1.391 121.630 120.200 0.065 0.000 2.106 117 E HA -0.112 4.238 4.350 0.000 0.000 0.192 117 E C 1.893 178.532 176.600 0.064 0.000 0.984 117 E CA 0.979 57.413 56.400 0.057 0.000 0.806 117 E CB -0.750 28.980 29.700 0.051 0.000 0.750 117 E HN 0.226 nan 8.360 nan 0.000 0.458 118 L N -0.203 121.073 121.223 0.088 0.000 2.072 118 L HA 0.034 4.374 4.340 0.000 0.000 0.205 118 L C 3.135 180.065 176.870 0.099 0.000 1.079 118 L CA 1.103 56.013 54.840 0.115 0.000 0.752 118 L CB -0.269 41.902 42.059 0.185 0.000 0.906 118 L HN 0.420 nan 8.230 nan 0.000 0.436 119 A N -0.395 122.483 122.820 0.096 0.000 1.883 119 A HA -0.294 4.026 4.320 0.000 0.000 0.217 119 A C 2.321 179.945 177.584 0.066 0.000 1.186 119 A CA 2.179 54.266 52.037 0.084 0.000 0.624 119 A CB -0.872 18.177 19.000 0.082 0.000 0.822 119 A HN 0.396 nan 8.150 nan 0.000 0.444 120 Q N -0.383 119.450 119.800 0.055 0.000 2.050 120 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 120 Q C 2.141 178.156 176.000 0.024 0.000 0.980 120 Q CA 2.105 57.930 55.803 0.036 0.000 0.840 120 Q CB -1.273 27.481 28.738 0.027 0.000 0.898 120 Q HN 0.560 nan 8.270 nan 0.000 0.424 121 V N 0.939 120.867 119.914 0.024 0.000 2.255 121 V HA -0.214 3.906 4.120 0.000 0.000 0.247 121 V C 2.577 178.666 176.094 -0.008 0.000 1.051 121 V CA 2.092 64.394 62.300 0.003 0.000 1.018 121 V CB -0.970 30.858 31.823 0.008 0.000 0.641 121 V HN 0.601 nan 8.190 nan 0.000 0.445 122 L N -0.205 121.026 121.223 0.013 0.000 2.013 122 L HA -0.192 4.148 4.340 0.000 0.000 0.212 122 L C 2.230 179.134 176.870 0.057 0.000 1.073 122 L CA 1.971 56.825 54.840 0.024 0.000 0.753 122 L CB -0.628 41.453 42.059 0.037 0.000 0.890 122 L HN 0.222 nan 8.230 nan 0.000 0.432 123 L N -0.884 120.378 121.223 0.065 0.000 2.079 123 L HA -0.259 4.081 4.340 0.000 0.000 0.210 123 L C 2.713 179.620 176.870 0.062 0.000 1.081 123 L CA 1.745 56.637 54.840 0.086 0.000 0.752 123 L CB -0.616 41.498 42.059 0.092 0.000 0.896 123 L HN 0.478 nan 8.230 nan 0.000 0.433 124 Q N 0.018 119.830 119.800 0.021 0.000 2.167 124 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 124 Q C 2.212 178.212 176.000 0.000 0.000 0.970 124 Q CA 1.324 57.127 55.803 -0.001 0.000 0.855 124 Q CB 0.170 28.895 28.738 -0.022 0.000 0.911 124 Q HN 0.394 nan 8.270 nan 0.000 0.438 125 K N -0.586 119.788 120.400 -0.043 0.000 2.057 125 K HA -0.102 4.218 4.320 0.000 0.000 0.206 125 K C 1.997 178.653 176.600 0.093 0.000 1.050 125 K CA 1.336 57.529 56.287 -0.157 0.000 0.935 125 K CB 0.081 32.256 32.500 -0.542 0.000 0.715 125 K HN 0.097 nan 8.250 nan 0.000 0.439 126 V N 1.922 121.975 119.914 0.231 0.000 2.343 126 V HA -0.231 3.889 4.120 0.000 0.000 0.247 126 V C 2.258 178.546 176.094 0.324 0.000 1.051 126 V CA 1.457 63.980 62.300 0.372 0.000 1.036 126 V CB -0.401 31.595 31.823 0.288 0.000 0.654 126 V HN 0.281 nan 8.190 nan 0.000 0.451 127 L N -0.797 120.540 121.223 0.190 0.000 2.046 127 L HA -0.190 4.150 4.340 0.000 0.000 0.208 127 L C 2.396 179.368 176.870 0.169 0.000 1.077 127 L CA 1.531 56.457 54.840 0.142 0.000 0.747 127 L CB -0.407 41.679 42.059 0.044 0.000 0.896 127 L HN 0.308 nan 8.230 nan 0.000 0.432 128 L N -1.878 119.436 121.223 0.152 0.000 2.056 128 L HA -0.257 4.083 4.340 0.000 0.000 0.207 128 L C 2.538 179.527 176.870 0.199 0.000 1.078 128 L CA 1.251 56.173 54.840 0.136 0.000 0.749 128 L CB -0.638 41.476 42.059 0.092 0.000 0.901 128 L HN 0.199 nan 8.230 nan 0.000 0.433 129 Y N -0.495 119.902 120.300 0.161 0.000 2.200 129 Y HA -0.278 4.273 4.550 0.000 0.000 0.290 129 Y C 2.880 178.872 175.900 0.154 0.000 1.137 129 Y CA 1.658 59.864 58.100 0.176 0.000 1.163 129 Y CB -0.424 38.198 38.460 0.270 0.000 0.988 129 Y HN 0.173 nan 8.280 nan 0.000 0.518 130 H N 0.369 119.480 119.070 0.068 0.000 2.353 130 H HA -0.209 4.347 4.556 0.000 0.000 0.298 130 H C 2.328 177.626 175.328 -0.050 0.000 1.103 130 H CA 2.148 58.193 56.048 -0.005 0.000 1.293 130 H CB 0.036 29.864 29.762 0.111 0.000 1.372 130 H HN 0.292 nan 8.280 nan 0.000 0.501 131 R N 0.682 121.260 120.500 0.131 0.000 2.075 131 R HA -0.083 4.257 4.340 0.000 0.000 0.232 131 R C 2.504 178.787 176.300 -0.028 0.000 1.126 131 R CA 1.573 57.715 56.100 0.070 0.000 0.963 131 R CB 0.019 30.370 30.300 0.086 0.000 0.858 131 R HN 0.443 nan 8.270 nan 0.000 0.435 132 E N 0.119 120.280 120.200 -0.064 0.000 2.031 132 E HA -0.288 4.062 4.350 0.000 0.000 0.193 132 E C 2.019 178.510 176.600 -0.182 0.000 0.994 132 E CA 1.834 58.175 56.400 -0.097 0.000 0.800 132 E CB -0.081 29.572 29.700 -0.078 0.000 0.752 132 E HN 0.569 nan 8.360 nan 0.000 0.447 133 Q N 0.870 120.456 119.800 -0.356 0.000 2.135 133 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 133 Q C 1.774 177.642 176.000 -0.219 0.000 0.981 133 Q CA 1.568 57.161 55.803 -0.349 0.000 0.856 133 Q CB -0.251 28.180 28.738 -0.511 0.000 0.902 133 Q HN 0.292 nan 8.270 nan 0.000 0.425 134 E N 0.589 120.669 120.200 -0.199 0.000 2.072 134 E HA -0.169 4.182 4.350 0.000 0.000 0.190 134 E C 2.312 178.870 176.600 -0.071 0.000 0.982 134 E CA 1.113 57.442 56.400 -0.120 0.000 0.803 134 E CB 0.033 29.684 29.700 -0.081 0.000 0.755 134 E HN 0.302 nan 8.360 nan 0.000 0.453 135 Q N -0.299 119.465 119.800 -0.060 0.000 2.124 135 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 135 Q C 2.321 178.298 176.000 -0.039 0.000 0.977 135 Q CA 1.391 57.172 55.803 -0.037 0.000 0.850 135 Q CB -0.477 28.247 28.738 -0.024 0.000 0.901 135 Q HN 0.529 nan 8.270 nan 0.000 0.429 136 S N 0.126 115.792 115.700 -0.057 0.000 2.701 136 S HA 0.105 4.575 4.470 0.000 0.000 0.220 136 S C 1.210 175.781 174.600 -0.048 0.000 0.954 136 S CA 0.205 58.376 58.200 -0.048 0.000 0.936 136 S CB -0.192 62.975 63.200 -0.055 0.000 0.777 136 S HN 0.406 nan 8.310 nan 0.000 0.518 137 N N 0.439 119.108 118.700 -0.050 0.000 2.241 137 N HA 0.116 4.856 4.740 0.000 0.000 0.238 137 N C 0.216 175.707 175.510 -0.031 0.000 1.244 137 N CA 0.846 53.871 53.050 -0.042 0.000 0.880 137 N CB 0.180 38.634 38.487 -0.054 0.000 1.179 137 N HN 0.348 nan 8.380 nan 0.000 0.513 138 K N 0.284 120.668 120.400 -0.027 0.000 3.150 138 K HA -0.186 4.134 4.320 0.000 0.000 0.267 138 K C 0.992 177.582 176.600 -0.017 0.000 1.028 138 K CA 1.691 57.967 56.287 -0.019 0.000 0.753 138 K CB -2.895 29.595 32.500 -0.017 0.000 1.288 138 K HN 0.766 nan 8.250 nan 0.000 0.473 139 G N -1.535 107.254 108.800 -0.017 0.000 2.220 139 G HA2 -0.341 3.619 3.960 0.000 0.000 0.269 139 G HA3 -0.341 3.619 3.960 0.000 0.000 0.269 139 G C 0.263 175.159 174.900 -0.007 0.000 0.977 139 G CA 1.064 46.159 45.100 -0.009 0.000 0.634 139 G HN 1.342 nan 8.290 nan 0.000 0.539 140 K N 1.538 121.929 120.400 -0.014 0.000 2.298 140 K HA 0.398 4.718 4.320 0.000 0.000 0.280 140 K C -2.172 174.422 176.600 -0.009 0.000 1.032 140 K CA -1.622 54.657 56.287 -0.013 0.000 0.958 140 K CB 0.860 33.348 32.500 -0.019 0.000 0.978 140 K HN 0.073 nan 8.250 nan 0.000 0.472 141 P HA 0.036 nan 4.420 nan 0.000 0.272 141 P C 0.172 177.486 177.300 0.023 0.000 1.223 141 P CA -0.131 62.987 63.100 0.031 0.000 0.784 141 P CB 0.560 32.306 31.700 0.075 0.000 0.923 142 L N 0.469 121.699 121.223 0.011 0.000 2.477 142 L HA 0.281 4.621 4.340 0.000 0.000 0.220 142 L C 1.055 177.982 176.870 0.096 0.000 1.106 142 L CA 0.861 55.712 54.840 0.019 0.000 0.851 142 L CB -0.260 41.767 42.059 -0.053 0.000 0.994 142 L HN 0.403 nan 8.230 nan 0.000 0.462 143 A N -1.396 121.512 122.820 0.146 0.000 2.479 143 A HA 0.618 4.938 4.320 0.000 0.000 0.296 143 A C -1.653 176.107 177.584 0.293 0.000 1.121 143 A CA -0.375 51.790 52.037 0.214 0.000 0.743 143 A CB 1.157 20.285 19.000 0.214 0.000 1.323 143 A HN -0.093 nan 8.150 nan 0.000 0.415 144 F N 1.301 121.323 119.950 0.121 0.000 2.402 144 F HA 0.580 5.107 4.527 0.000 0.000 0.355 144 F C 0.067 175.943 175.800 0.126 0.000 1.123 144 F CA -1.327 56.748 58.000 0.125 0.000 1.021 144 F CB 1.160 40.250 39.000 0.150 0.000 1.160 144 F HN 0.548 nan 8.300 nan 0.000 0.451 145 R N 5.243 125.772 120.500 0.049 0.000 2.207 145 R HA 0.601 4.941 4.340 0.000 0.000 0.334 145 R C -1.244 174.884 176.300 -0.285 0.000 1.013 145 R CA -0.677 55.373 56.100 -0.083 0.000 0.858 145 R CB 1.454 31.767 30.300 0.023 0.000 1.094 145 R HN 0.376 nan 8.270 nan 0.000 0.457 146 V N 2.045 121.783 119.914 -0.294 0.000 2.448 146 V HA 0.526 4.646 4.120 0.000 0.000 0.295 146 V C 0.516 176.500 176.094 -0.182 0.000 1.025 146 V CA -0.952 61.156 62.300 -0.320 0.000 0.859 146 V CB 1.951 33.565 31.823 -0.348 0.000 0.988 146 V HN 0.924 nan 8.190 nan 0.000 0.431 147 G N 3.853 112.550 108.800 -0.171 0.000 2.335 147 G HA2 0.622 4.582 3.960 0.000 0.000 0.314 147 G HA3 0.622 4.582 3.960 0.000 0.000 0.314 147 G C -1.248 173.374 174.900 -0.463 0.000 1.129 147 G CA -0.370 44.653 45.100 -0.128 0.000 0.912 147 G HN 0.613 nan 8.290 nan 0.000 0.443 148 L N 2.608 123.616 121.223 -0.358 0.000 2.333 148 L HA 0.792 5.132 4.340 0.000 0.000 0.280 148 L C -0.071 176.607 176.870 -0.319 0.000 1.004 148 L CA -0.298 54.288 54.840 -0.422 0.000 0.820 148 L CB 2.139 44.055 42.059 -0.239 0.000 1.247 148 L HN 0.531 nan 8.230 nan 0.000 0.416 149 S N 2.622 118.089 115.700 -0.388 0.000 2.618 149 S HA 1.006 5.476 4.470 0.000 0.000 0.277 149 S C -0.723 173.786 174.600 -0.152 0.000 1.138 149 S CA 0.064 58.175 58.200 -0.148 0.000 0.844 149 S CB 1.826 65.094 63.200 0.114 0.000 1.127 149 S HN 1.114 nan 8.310 nan 0.000 0.474 150 G N 1.959 110.714 108.800 -0.075 0.000 2.338 150 G HA2 0.493 4.453 3.960 0.000 0.000 0.295 150 G HA3 0.493 4.453 3.960 0.000 0.000 0.295 150 G C -3.625 171.251 174.900 -0.040 0.000 1.461 150 G CA -0.715 44.339 45.100 -0.076 0.000 0.817 150 G HN 0.558 nan 8.290 nan 0.000 0.556 151 P HA 0.349 nan 4.420 nan 0.000 0.273 151 P C -2.561 174.727 177.300 -0.019 0.000 1.250 151 P CA -1.150 61.940 63.100 -0.017 0.000 0.793 151 P CB -0.161 31.533 31.700 -0.010 0.000 1.011 152 P HA 0.145 nan 4.420 nan 0.000 0.271 152 P C 0.882 178.176 177.300 -0.011 0.000 1.216 152 P CA 0.878 63.972 63.100 -0.011 0.000 0.771 152 P CB 0.020 31.716 31.700 -0.007 0.000 0.864 153 G N 2.239 111.033 108.800 -0.010 0.000 2.179 153 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 153 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 153 G C 1.162 176.054 174.900 -0.014 0.000 0.977 153 G CA 0.413 45.508 45.100 -0.008 0.000 0.641 153 G HN 0.674 nan 8.290 nan 0.000 0.533 154 A N -0.224 122.581 122.820 -0.025 0.000 1.972 154 A HA 0.439 4.759 4.320 0.000 0.000 0.219 154 A C 2.714 180.273 177.584 -0.041 0.000 1.169 154 A CA 2.597 54.608 52.037 -0.042 0.000 0.635 154 A CB -0.455 18.504 19.000 -0.068 0.000 0.810 154 A HN 2.551 nan 8.150 nan 0.000 0.446 155 G N -1.702 107.085 108.800 -0.021 0.000 2.151 155 G HA2 -0.160 3.800 3.960 0.000 0.000 0.140 155 G HA3 -0.160 3.800 3.960 0.000 0.000 0.140 155 G C 0.712 175.639 174.900 0.044 0.000 1.020 155 G CA 0.514 45.618 45.100 0.007 0.000 0.688 155 G HN 0.435 nan 8.290 nan 0.000 0.500 156 K N 0.732 121.143 120.400 0.019 0.000 1.978 156 K HA -0.090 4.230 4.320 0.000 0.000 0.214 156 K C 2.652 179.319 176.600 0.111 0.000 1.049 156 K CA 1.898 58.215 56.287 0.051 0.000 0.939 156 K CB -0.356 32.140 32.500 -0.007 0.000 0.721 156 K HN 0.311 nan 8.250 nan 0.000 0.441 157 S N 0.801 116.535 115.700 0.057 0.000 2.365 157 S HA -0.157 4.313 4.470 0.000 0.000 0.225 157 S C 2.127 176.761 174.600 0.056 0.000 1.039 157 S CA 2.028 60.253 58.200 0.042 0.000 1.033 157 S CB -0.591 62.620 63.200 0.018 0.000 0.887 157 S HN 0.363 nan 8.310 nan 0.000 0.447 158 T N 1.679 116.276 114.554 0.071 0.000 2.867 158 T HA -0.011 4.339 4.350 0.000 0.000 0.268 158 T C 1.420 176.190 174.700 0.117 0.000 1.057 158 T CA 1.087 63.234 62.100 0.079 0.000 1.136 158 T CB -0.380 68.527 68.868 0.066 0.000 0.874 158 T HN 0.445 nan 8.240 nan 0.000 0.466 159 F N 1.678 121.634 119.950 0.009 0.000 2.113 159 F HA 0.069 4.596 4.527 0.000 0.000 0.297 159 F C 1.910 177.763 175.800 0.088 0.000 1.103 159 F CA 0.752 58.759 58.000 0.012 0.000 1.248 159 F CB -0.486 38.467 39.000 -0.079 0.000 0.999 159 F HN 0.041 nan 8.300 nan 0.000 0.475 160 I N 0.306 120.833 120.570 -0.072 0.000 2.163 160 I HA -0.307 3.863 4.170 0.000 0.000 0.243 160 I C 2.658 178.721 176.117 -0.091 0.000 1.085 160 I CA 1.803 63.041 61.300 -0.103 0.000 1.347 160 I CB -0.834 37.178 38.000 0.019 0.000 1.044 160 I HN 0.223 nan 8.210 nan 0.000 0.408 161 E N 0.197 120.375 120.200 -0.037 0.000 2.058 161 E HA -0.312 4.038 4.350 0.000 0.000 0.194 161 E C 2.069 178.648 176.600 -0.034 0.000 0.997 161 E CA 1.878 58.261 56.400 -0.027 0.000 0.801 161 E CB -0.676 29.026 29.700 0.003 0.000 0.746 161 E HN 0.661 nan 8.360 nan 0.000 0.450 162 Y N -1.018 119.207 120.300 -0.126 0.000 2.133 162 Y HA -0.079 4.471 4.550 0.000 0.000 0.287 162 Y C 2.103 177.903 175.900 -0.166 0.000 1.134 162 Y CA 2.160 60.190 58.100 -0.116 0.000 1.133 162 Y CB -0.513 37.903 38.460 -0.072 0.000 0.987 162 Y HN 0.320 nan 8.280 nan 0.000 0.502 163 F N 0.622 120.451 119.950 -0.201 0.000 2.171 163 F HA -0.056 4.471 4.527 0.000 0.000 0.300 163 F C 2.285 177.872 175.800 -0.354 0.000 1.090 163 F CA 1.817 59.589 58.000 -0.381 0.000 1.293 163 F CB -0.821 37.634 39.000 -0.908 0.000 1.013 163 F HN 0.083 nan 8.300 nan 0.000 0.486 164 G N -0.256 108.400 108.800 -0.239 0.000 2.408 164 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 164 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 164 G C 1.707 176.451 174.900 -0.261 0.000 1.150 164 G CA 0.711 45.660 45.100 -0.252 0.000 0.776 164 G HN 0.317 nan 8.290 nan 0.000 0.542 165 K N -0.478 119.774 120.400 -0.247 0.000 2.103 165 K HA 0.168 4.488 4.320 0.000 0.000 0.204 165 K C 2.402 178.833 176.600 -0.282 0.000 1.052 165 K CA 0.807 56.952 56.287 -0.237 0.000 0.945 165 K CB -0.228 32.133 32.500 -0.232 0.000 0.722 165 K HN 0.257 nan 8.250 nan 0.000 0.443 166 M N 0.778 120.158 119.600 -0.367 0.000 2.149 166 M HA -0.191 4.289 4.480 0.000 0.000 0.261 166 M C 1.641 177.725 176.300 -0.359 0.000 1.064 166 M CA 1.611 56.700 55.300 -0.352 0.000 1.102 166 M CB 0.010 32.398 32.600 -0.354 0.000 1.369 166 M HN 0.149 nan 8.290 nan 0.000 0.408 167 L N -0.593 120.341 121.223 -0.483 0.000 2.023 167 L HA -0.158 4.182 4.340 0.000 0.000 0.205 167 L C 2.647 179.437 176.870 -0.134 0.000 1.073 167 L CA 1.827 56.429 54.840 -0.396 0.000 0.745 167 L CB -1.300 40.389 42.059 -0.617 0.000 0.900 167 L HN 0.417 nan 8.230 nan 0.000 0.435 168 T N -1.853 112.617 114.554 -0.141 0.000 2.788 168 T HA -0.237 4.113 4.350 0.000 0.000 0.268 168 T C 1.573 176.222 174.700 -0.084 0.000 1.044 168 T CA 1.417 63.472 62.100 -0.075 0.000 1.139 168 T CB -0.551 68.276 68.868 -0.069 0.000 0.867 168 T HN 0.593 nan 8.240 nan 0.000 0.454 169 E N 1.714 121.849 120.200 -0.108 0.000 2.153 169 E HA -0.174 4.176 4.350 0.000 0.000 0.194 169 E C 2.114 178.662 176.600 -0.086 0.000 0.988 169 E CA 0.701 57.044 56.400 -0.096 0.000 0.811 169 E CB -0.361 29.275 29.700 -0.107 0.000 0.746 169 E HN 0.476 nan 8.360 nan 0.000 0.466 170 R N 0.112 120.558 120.500 -0.089 0.000 2.325 170 R HA 0.121 4.461 4.340 0.000 0.000 0.214 170 R C 0.920 177.096 176.300 -0.207 0.000 0.961 170 R CA 0.464 56.508 56.100 -0.093 0.000 1.086 170 R CB 0.384 30.674 30.300 -0.017 0.000 1.037 170 R HN 0.479 nan 8.270 nan 0.000 0.493 171 G N 0.212 108.907 108.800 -0.176 0.000 2.194 171 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 171 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 171 G C -0.052 174.730 174.900 -0.197 0.000 0.987 171 G CA -0.421 44.558 45.100 -0.201 0.000 0.635 171 G HN 0.383 nan 8.290 nan 0.000 0.520 172 H N 0.989 120.035 119.070 -0.040 0.000 2.562 172 H HA 0.407 4.963 4.556 0.000 0.000 0.352 172 H C 0.150 175.457 175.328 -0.036 0.000 1.125 172 H CA 0.127 56.160 56.048 -0.026 0.000 1.379 172 H CB 0.931 30.672 29.762 -0.035 0.000 1.464 172 H HN 0.073 nan 8.280 nan 0.000 0.563 173 K N 3.084 123.554 120.400 0.116 0.000 2.281 173 K HA 0.219 4.539 4.320 0.000 0.000 0.272 173 K C -0.291 176.486 176.600 0.294 0.000 1.048 173 K CA -0.753 55.562 56.287 0.046 0.000 0.898 173 K CB 1.551 33.893 32.500 -0.263 0.000 1.128 173 K HN 0.333 nan 8.250 nan 0.000 0.460 174 L N 1.171 122.599 121.223 0.342 0.000 2.307 174 L HA 0.388 4.728 4.340 0.000 0.000 0.284 174 L C -0.598 176.397 176.870 0.208 0.000 1.023 174 L CA 0.070 55.064 54.840 0.257 0.000 0.810 174 L CB 1.790 43.878 42.059 0.049 0.000 1.231 174 L HN 0.362 nan 8.230 nan 0.000 0.423 175 S N 3.539 119.251 115.700 0.021 0.000 2.472 175 S HA 0.741 5.211 4.470 0.000 0.000 0.303 175 S C -0.877 173.680 174.600 -0.072 0.000 1.099 175 S CA -0.593 57.519 58.200 -0.148 0.000 1.077 175 S CB 1.784 64.827 63.200 -0.262 0.000 1.031 175 S HN 0.463 nan 8.310 nan 0.000 0.487 176 V N 4.473 124.326 119.914 -0.102 0.000 2.407 176 V HA 0.446 4.566 4.120 0.000 0.000 0.291 176 V C -0.841 175.185 176.094 -0.113 0.000 1.018 176 V CA -0.550 61.695 62.300 -0.091 0.000 0.842 176 V CB 0.958 32.729 31.823 -0.088 0.000 0.996 176 V HN 0.719 nan 8.190 nan 0.000 0.426 177 L N 4.683 125.862 121.223 -0.073 0.000 2.316 177 L HA 0.804 5.144 4.340 0.000 0.000 0.280 177 L C 0.435 177.273 176.870 -0.052 0.000 1.006 177 L CA -0.510 54.294 54.840 -0.061 0.000 0.836 177 L CB 1.654 43.691 42.059 -0.036 0.000 1.221 177 L HN 0.687 nan 8.230 nan 0.000 0.418 178 A N 3.307 126.095 122.820 -0.055 0.000 2.327 178 A HA 0.711 5.031 4.320 0.000 0.000 0.283 178 A C -0.081 177.484 177.584 -0.032 0.000 1.127 178 A CA -0.463 51.549 52.037 -0.041 0.000 0.810 178 A CB 1.135 20.110 19.000 -0.043 0.000 1.066 178 A HN 0.614 nan 8.150 nan 0.000 0.492 179 V N 0.507 120.407 119.914 -0.024 0.000 2.398 179 V HA 0.488 4.608 4.120 0.000 0.000 0.282 179 V C -1.021 175.064 176.094 -0.014 0.000 1.014 179 V CA -0.718 61.570 62.300 -0.019 0.000 0.838 179 V CB 1.252 33.062 31.823 -0.021 0.000 1.018 179 V HN 0.750 nan 8.190 nan 0.000 0.432 180 D N 7.338 127.729 120.400 -0.014 0.000 2.428 180 D HA 0.471 5.111 4.640 0.000 0.000 0.221 180 D C -0.632 175.662 176.300 -0.010 0.000 1.123 180 D CA -1.915 52.078 54.000 -0.012 0.000 0.869 180 D CB 2.041 42.833 40.800 -0.013 0.000 1.032 180 D HN 0.483 nan 8.370 nan 0.000 0.506 181 P HA -0.091 nan 4.420 nan 0.000 0.223 181 P C 0.532 177.827 177.300 -0.007 0.000 1.144 181 P CA 0.416 63.511 63.100 -0.008 0.000 0.783 181 P CB 0.302 31.998 31.700 -0.007 0.000 0.771 199 E N 0.259 120.445 120.200 -0.023 0.000 2.208 199 E HA 0.112 4.462 4.350 0.000 0.000 0.193 199 E C 1.896 178.475 176.600 -0.035 0.000 0.988 199 E CA 1.458 57.841 56.400 -0.028 0.000 0.828 199 E CB -0.348 29.333 29.700 -0.031 0.000 0.763 199 E HN 0.467 nan 8.360 nan 0.000 0.478 200 L N 0.374 121.572 121.223 -0.040 0.000 2.217 200 L HA 0.138 4.478 4.340 0.000 0.000 0.211 200 L C 2.796 179.644 176.870 -0.037 0.000 1.107 200 L CA 2.100 56.913 54.840 -0.046 0.000 0.783 200 L CB -0.432 41.595 42.059 -0.054 0.000 0.919 200 L HN 0.358 nan 8.230 nan 0.000 0.442 201 S N -0.704 114.973 115.700 -0.038 0.000 2.447 201 S HA -0.161 4.309 4.470 0.000 0.000 0.233 201 S C 2.144 176.735 174.600 -0.015 0.000 1.006 201 S CA 1.112 59.291 58.200 -0.036 0.000 0.957 201 S CB -0.434 62.743 63.200 -0.039 0.000 0.773 201 S HN 0.455 nan 8.310 nan 0.000 0.507 202 R N 0.552 121.044 120.500 -0.015 0.000 2.240 202 R HA 0.070 4.410 4.340 0.000 0.000 0.203 202 R C -0.180 176.118 176.300 -0.003 0.000 1.011 202 R CA 0.141 56.237 56.100 -0.007 0.000 1.007 202 R CB 0.014 30.306 30.300 -0.012 0.000 0.911 202 R HN 0.315 nan 8.270 nan 0.000 0.468 203 D N 1.693 122.089 120.400 -0.007 0.000 2.358 203 D HA -0.042 4.598 4.640 0.000 0.000 0.258 203 D C 1.327 177.642 176.300 0.024 0.000 1.223 203 D CA -0.011 53.987 54.000 -0.003 0.000 0.886 203 D CB 0.887 41.676 40.800 -0.017 0.000 1.120 203 D HN 0.095 nan 8.370 nan 0.000 0.482 204 M N 2.613 122.226 119.600 0.020 0.000 2.358 204 M HA -0.091 4.389 4.480 0.000 0.000 0.264 204 M C 0.595 176.924 176.300 0.049 0.000 1.064 204 M CA 1.249 56.570 55.300 0.034 0.000 1.093 204 M CB -0.013 32.594 32.600 0.012 0.000 1.401 204 M HN 0.037 nan 8.290 nan 0.000 0.440 205 N N 1.102 119.824 118.700 0.037 0.000 2.336 205 N HA 0.303 5.043 4.740 0.000 0.000 0.189 205 N C -0.236 175.354 175.510 0.133 0.000 1.113 205 N CA 0.515 53.589 53.050 0.040 0.000 0.858 205 N CB 0.573 39.058 38.487 -0.003 0.000 0.970 205 N HN 0.500 nan 8.380 nan 0.000 0.471 206 A N 0.350 123.268 122.820 0.162 0.000 2.374 206 A HA 0.535 4.855 4.320 0.000 0.000 0.317 206 A C -1.717 176.017 177.584 0.251 0.000 1.094 206 A CA -0.520 51.639 52.037 0.205 0.000 0.765 206 A CB 1.465 20.503 19.000 0.064 0.000 1.268 206 A HN 0.189 nan 8.150 nan 0.000 0.438 207 Y N 1.800 122.133 120.300 0.055 0.000 2.326 207 Y HA 0.663 5.213 4.550 0.000 0.000 0.331 207 Y C -1.294 174.544 175.900 -0.103 0.000 0.962 207 Y CA -1.063 56.998 58.100 -0.065 0.000 1.167 207 Y CB 1.107 39.417 38.460 -0.250 0.000 1.148 207 Y HN 0.497 nan 8.280 nan 0.000 0.463 208 I N 6.897 127.049 120.570 -0.698 0.000 2.355 208 I HA 0.728 4.898 4.170 0.000 0.000 0.288 208 I C 0.302 175.971 176.117 -0.745 0.000 0.999 208 I CA -0.067 60.904 61.300 -0.549 0.000 1.163 208 I CB 1.056 38.896 38.000 -0.267 0.000 1.316 208 I HN 0.757 nan 8.210 nan 0.000 0.454 221 T N 0.413 114.948 114.554 -0.032 0.000 3.155 221 T HA 0.032 4.382 4.350 0.000 0.000 0.264 221 T C 1.624 176.288 174.700 -0.059 0.000 1.160 221 T CA 1.452 63.521 62.100 -0.052 0.000 1.075 221 T CB -0.395 68.441 68.868 -0.054 0.000 0.921 221 T HN 0.535 nan 8.240 nan 0.000 0.533 222 R N 1.365 121.847 120.500 -0.030 0.000 2.117 222 R HA -0.077 4.263 4.340 0.000 0.000 0.243 222 R C 2.208 178.509 176.300 0.001 0.000 1.143 222 R CA 2.019 58.115 56.100 -0.007 0.000 0.968 222 R CB -1.061 29.239 30.300 0.001 0.000 0.863 222 R HN 0.690 nan 8.270 nan 0.000 0.444 223 T N -4.275 110.268 114.554 -0.017 0.000 3.084 223 T HA 0.151 4.501 4.350 0.000 0.000 0.270 223 T C 1.362 176.026 174.700 -0.061 0.000 1.008 223 T CA -0.058 62.038 62.100 -0.008 0.000 0.900 223 T CB 0.418 69.296 68.868 0.017 0.000 1.084 223 T HN -0.057 nan 8.240 nan 0.000 0.538 224 T N 2.885 117.374 114.554 -0.109 0.000 2.746 224 T HA -0.103 4.247 4.350 0.000 0.000 0.267 224 T C 1.970 176.536 174.700 -0.223 0.000 1.039 224 T CA 1.364 63.383 62.100 -0.134 0.000 1.142 224 T CB -0.352 68.446 68.868 -0.117 0.000 0.866 224 T HN 0.385 nan 8.240 nan 0.000 0.444 225 N N 0.981 119.430 118.700 -0.420 0.000 2.166 225 N HA -0.078 4.662 4.740 0.000 0.000 0.186 225 N C 1.917 177.136 175.510 -0.484 0.000 1.019 225 N CA 1.024 53.629 53.050 -0.742 0.000 0.856 225 N CB -0.256 37.170 38.487 -1.768 0.000 0.993 225 N HN 0.447 nan 8.380 nan 0.000 0.426 226 E N 0.979 121.067 120.200 -0.187 0.000 2.072 226 E HA 0.004 4.354 4.350 0.000 0.000 0.191 226 E C 1.979 178.598 176.600 0.032 0.000 0.985 226 E CA 1.151 57.598 56.400 0.078 0.000 0.801 226 E CB -0.387 29.401 29.700 0.146 0.000 0.750 226 E HN 0.344 nan 8.360 nan 0.000 0.452 227 A N 0.618 123.430 122.820 -0.014 0.000 1.902 227 A HA -0.160 4.160 4.320 0.000 0.000 0.217 227 A C 2.269 179.847 177.584 -0.009 0.000 1.181 227 A CA 1.242 53.277 52.037 -0.002 0.000 0.623 227 A CB -0.729 18.268 19.000 -0.005 0.000 0.818 227 A HN 0.196 nan 8.150 nan 0.000 0.443 228 I N -0.657 119.885 120.570 -0.046 0.000 2.118 228 I HA -0.286 3.884 4.170 0.000 0.000 0.241 228 I C 2.489 178.626 176.117 0.033 0.000 1.070 228 I CA 1.687 62.972 61.300 -0.026 0.000 1.327 228 I CB -0.315 37.639 38.000 -0.078 0.000 1.034 228 I HN 0.475 nan 8.210 nan 0.000 0.405 229 L N 0.533 121.768 121.223 0.020 0.000 2.046 229 L HA -0.187 4.154 4.340 0.000 0.000 0.208 229 L C 2.287 179.243 176.870 0.144 0.000 1.077 229 L CA 1.786 56.665 54.840 0.065 0.000 0.747 229 L CB -0.429 41.676 42.059 0.076 0.000 0.896 229 L HN 0.129 nan 8.230 nan 0.000 0.432 230 L N -1.258 120.028 121.223 0.104 0.000 2.046 230 L HA -0.275 4.065 4.340 0.000 0.000 0.208 230 L C 2.620 179.547 176.870 0.096 0.000 1.077 230 L CA 1.510 56.406 54.840 0.093 0.000 0.747 230 L CB -0.775 41.310 42.059 0.044 0.000 0.896 230 L HN 0.423 nan 8.230 nan 0.000 0.432 231 C N -0.163 119.179 119.300 0.071 0.000 2.429 231 C HA -0.138 4.322 4.460 0.000 0.000 0.277 231 C C 2.638 177.789 174.990 0.269 0.000 1.262 231 C CA 0.642 59.714 59.018 0.091 0.000 1.733 231 C CB -0.797 26.915 27.740 -0.046 0.000 2.010 231 C HN 0.517 nan 8.230 nan 0.000 0.483 232 E N 0.526 120.874 120.200 0.246 0.000 2.110 232 E HA -0.097 4.253 4.350 0.000 0.000 0.193 232 E C 2.408 179.175 176.600 0.278 0.000 0.988 232 E CA 1.273 57.844 56.400 0.284 0.000 0.804 232 E CB -0.407 29.511 29.700 0.364 0.000 0.745 232 E HN 0.740 nan 8.360 nan 0.000 0.458 233 G N 1.472 110.464 108.800 0.320 0.000 2.446 233 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 233 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 233 G C 1.683 176.714 174.900 0.218 0.000 1.168 233 G CA 0.850 46.150 45.100 0.333 0.000 0.771 233 G HN 0.349 nan 8.290 nan 0.000 0.551 234 A N -0.421 122.498 122.820 0.165 0.000 2.121 234 A HA 0.392 4.712 4.320 0.000 0.000 0.218 234 A C 2.060 179.677 177.584 0.054 0.000 1.154 234 A CA 1.685 53.789 52.037 0.112 0.000 0.679 234 A CB -0.468 18.652 19.000 0.199 0.000 0.795 234 A HN 1.732 nan 8.150 nan 0.000 0.458 235 G N -3.259 105.599 108.800 0.096 0.000 2.154 235 G HA2 -0.205 3.755 3.960 0.000 0.000 0.186 235 G HA3 -0.205 3.755 3.960 0.000 0.000 0.186 235 G C -0.117 174.731 174.900 -0.088 0.000 1.000 235 G CA -0.091 44.999 45.100 -0.016 0.000 0.664 235 G HN 0.377 nan 8.290 nan 0.000 0.513 236 Y N 1.661 122.001 120.300 0.067 0.000 2.359 236 Y HA 0.394 4.944 4.550 0.000 0.000 0.330 236 Y C 1.516 177.475 175.900 0.099 0.000 1.143 236 Y CA 0.274 58.421 58.100 0.079 0.000 1.318 236 Y CB 1.011 39.518 38.460 0.079 0.000 1.234 236 Y HN 0.240 nan 8.280 nan 0.000 0.522 237 D N 1.413 121.952 120.400 0.231 0.000 2.398 237 D HA 0.088 4.728 4.640 0.000 0.000 0.210 237 D C -0.150 176.285 176.300 0.225 0.000 1.094 237 D CA 0.493 54.622 54.000 0.216 0.000 0.839 237 D CB 0.380 41.310 40.800 0.217 0.000 0.963 237 D HN 0.425 nan 8.370 nan 0.000 0.506 238 I N 1.878 122.567 120.570 0.199 0.000 2.497 238 I HA 0.239 4.409 4.170 0.000 0.000 0.284 238 I C -0.895 175.287 176.117 0.109 0.000 1.060 238 I CA -0.819 60.562 61.300 0.135 0.000 1.071 238 I CB 2.085 40.092 38.000 0.012 0.000 1.216 238 I HN -0.193 nan 8.210 nan 0.000 0.442 239 I N 7.055 127.668 120.570 0.072 0.000 2.355 239 I HA 0.390 4.560 4.170 0.000 0.000 0.288 239 I C -0.422 175.680 176.117 -0.024 0.000 0.999 239 I CA -0.553 60.762 61.300 0.026 0.000 1.163 239 I CB 1.638 39.659 38.000 0.035 0.000 1.316 239 I HN 0.500 nan 8.210 nan 0.000 0.454 240 L N 7.081 128.288 121.223 -0.026 0.000 2.276 240 L HA 0.483 4.823 4.340 0.000 0.000 0.286 240 L C -0.520 176.323 176.870 -0.046 0.000 1.024 240 L CA -0.491 54.326 54.840 -0.038 0.000 0.826 240 L CB 0.885 42.942 42.059 -0.004 0.000 1.211 240 L HN 0.354 nan 8.230 nan 0.000 0.422 241 I N 4.548 125.085 120.570 -0.054 0.000 2.307 241 I HA 0.295 4.465 4.170 0.000 0.000 0.289 241 I C 0.179 176.271 176.117 -0.043 0.000 1.021 241 I CA -0.165 61.110 61.300 -0.041 0.000 1.224 241 I CB 1.159 39.142 38.000 -0.028 0.000 1.376 241 I HN 0.644 nan 8.210 nan 0.000 0.470 242 E N 4.671 124.848 120.200 -0.038 0.000 2.197 242 E HA 0.481 4.831 4.350 0.000 0.000 0.281 242 E C -0.959 175.628 176.600 -0.020 0.000 0.995 242 E CA -0.105 56.273 56.400 -0.038 0.000 0.808 242 E CB 1.705 31.385 29.700 -0.033 0.000 1.093 242 E HN 0.645 nan 8.360 nan 0.000 0.394 243 T N 1.999 116.546 114.554 -0.012 0.000 2.812 243 T HA 0.526 4.876 4.350 0.000 0.000 0.294 243 T C -1.459 173.243 174.700 0.003 0.000 1.159 243 T CA -0.521 61.585 62.100 0.009 0.000 1.008 243 T CB 1.420 70.314 68.868 0.044 0.000 1.289 243 T HN 0.234 nan 8.240 nan 0.000 0.514 244 V N 1.281 121.200 119.914 0.008 0.000 2.680 244 V HA 0.928 5.048 4.120 0.000 0.000 0.309 244 V C 0.852 176.954 176.094 0.014 0.000 1.052 244 V CA 0.233 62.535 62.300 0.003 0.000 0.908 244 V CB 0.625 32.445 31.823 -0.004 0.000 1.001 244 V HN 1.491 nan 8.190 nan 0.000 0.431 245 G N 1.619 110.426 108.800 0.011 0.000 2.447 245 G HA2 0.365 4.325 3.960 0.000 0.000 0.220 245 G HA3 0.365 4.325 3.960 0.000 0.000 0.220 245 G C -0.338 174.579 174.900 0.028 0.000 1.261 245 G CA -0.092 45.017 45.100 0.015 0.000 1.000 245 G HN 1.976 nan 8.290 nan 0.000 0.515 246 V N -0.820 119.106 119.914 0.020 0.000 3.374 246 V HA 0.794 4.914 4.120 0.000 0.000 0.486 246 V C 0.865 176.957 176.094 -0.003 0.000 1.595 246 V CA 1.440 63.750 62.300 0.018 0.000 1.863 246 V CB 0.231 32.065 31.823 0.019 0.000 1.242 246 V HN 2.226 nan 8.190 nan 0.000 0.631 247 G N -1.669 107.125 108.800 -0.011 0.000 3.392 247 G HA2 0.565 4.525 3.960 0.000 0.000 0.185 247 G HA3 0.565 4.525 3.960 0.000 0.000 0.185 247 G C 0.602 175.479 174.900 -0.039 0.000 1.206 247 G CA 1.439 46.525 45.100 -0.022 0.000 0.776 247 G HN 0.879 nan 8.290 nan 0.000 0.697 248 Q N -0.763 119.019 119.800 -0.030 0.000 1.994 248 Q HA 0.157 4.497 4.340 0.000 0.000 0.198 248 Q C 2.953 178.928 176.000 -0.040 0.000 0.976 248 Q CA 2.977 58.760 55.803 -0.034 0.000 0.828 248 Q CB -1.561 27.164 28.738 -0.023 0.000 0.894 248 Q HN 1.164 nan 8.270 nan 0.000 0.432 249 S N 0.906 116.589 115.700 -0.028 0.000 2.399 249 S HA -0.184 4.286 4.470 0.000 0.000 0.231 249 S C 1.983 176.564 174.600 -0.032 0.000 1.022 249 S CA 1.688 59.872 58.200 -0.026 0.000 0.983 249 S CB -0.275 62.917 63.200 -0.013 0.000 0.803 249 S HN 0.734 nan 8.310 nan 0.000 0.480 250 E N -0.290 119.890 120.200 -0.033 0.000 2.110 250 E HA -0.128 4.222 4.350 0.000 0.000 0.193 250 E C 1.977 178.448 176.600 -0.215 0.000 0.988 250 E CA 1.431 57.802 56.400 -0.049 0.000 0.804 250 E CB -0.397 29.298 29.700 -0.009 0.000 0.745 250 E HN 0.699 nan 8.360 nan 0.000 0.458 251 F N 0.804 120.646 119.950 -0.179 0.000 2.206 251 F HA 0.185 4.712 4.527 0.000 0.000 0.298 251 F C 2.498 178.205 175.800 -0.156 0.000 1.090 251 F CA 1.217 59.096 58.000 -0.201 0.000 1.323 251 F CB -1.143 37.780 39.000 -0.128 0.000 1.028 251 F HN 0.321 nan 8.300 nan 0.000 0.492 252 A N -0.258 122.500 122.820 -0.102 0.000 1.930 252 A HA 0.045 4.365 4.320 0.000 0.000 0.217 252 A C 2.384 179.922 177.584 -0.077 0.000 1.175 252 A CA 1.650 53.642 52.037 -0.074 0.000 0.627 252 A CB -1.264 17.704 19.000 -0.053 0.000 0.815 252 A HN 0.445 nan 8.150 nan 0.000 0.443 253 V N -0.044 119.830 119.914 -0.068 0.000 2.261 253 V HA -0.262 3.858 4.120 0.000 0.000 0.246 253 V C 3.073 179.157 176.094 -0.017 0.000 1.047 253 V CA 1.953 64.247 62.300 -0.009 0.000 1.015 253 V CB -1.218 30.663 31.823 0.097 0.000 0.642 253 V HN 0.609 nan 8.190 nan 0.000 0.446 254 A N -0.714 121.995 122.820 -0.186 0.000 2.032 254 A HA -0.270 4.050 4.320 0.000 0.000 0.221 254 A C 1.801 179.339 177.584 -0.077 0.000 1.165 254 A CA 2.052 53.950 52.037 -0.231 0.000 0.645 254 A CB -0.476 18.177 19.000 -0.577 0.000 0.807 254 A HN 0.582 nan 8.150 nan 0.000 0.453 255 D N -1.428 118.928 120.400 -0.074 0.000 2.336 255 D HA 0.229 4.869 4.640 0.000 0.000 0.228 255 D C 1.026 177.309 176.300 -0.029 0.000 1.120 255 D CA 0.334 54.313 54.000 -0.035 0.000 0.839 255 D CB 0.291 41.071 40.800 -0.035 0.000 0.932 255 D HN 0.523 nan 8.370 nan 0.000 0.509 256 M N -0.162 119.417 119.600 -0.034 0.000 2.249 256 M HA 0.077 4.557 4.480 0.000 0.000 0.318 256 M C 0.381 176.666 176.300 -0.026 0.000 0.930 256 M CA 0.092 55.353 55.300 -0.064 0.000 1.080 256 M CB 1.783 34.317 32.600 -0.109 0.000 1.797 256 M HN -0.219 nan 8.290 nan 0.000 0.619 257 V N -3.209 116.716 119.914 0.018 0.000 3.096 257 V HA 0.506 4.626 4.120 0.000 0.000 0.319 257 V C 0.116 176.259 176.094 0.083 0.000 1.103 257 V CA -0.738 61.584 62.300 0.037 0.000 1.016 257 V CB 1.507 33.352 31.823 0.036 0.000 1.090 257 V HN 0.021 nan 8.190 nan 0.000 0.449 258 D N 0.485 120.953 120.400 0.112 0.000 2.201 258 D HA 0.151 4.791 4.640 0.000 0.000 0.209 258 D C 0.449 176.928 176.300 0.299 0.000 0.961 258 D CA 1.488 55.632 54.000 0.241 0.000 0.861 258 D CB 0.452 41.484 40.800 0.386 0.000 0.997 258 D HN 0.624 nan 8.370 nan 0.000 0.486 259 M N 0.062 119.713 119.600 0.086 0.000 2.393 259 M HA 0.360 4.840 4.480 0.000 0.000 0.299 259 M C -1.853 174.351 176.300 -0.160 0.000 1.103 259 M CA -0.748 54.434 55.300 -0.197 0.000 0.910 259 M CB 2.428 34.787 32.600 -0.402 0.000 1.659 259 M HN -0.241 nan 8.290 nan 0.000 0.445 260 F N 5.170 124.954 119.950 -0.276 0.000 2.426 260 F HA 0.687 5.214 4.527 0.000 0.000 0.348 260 F C -1.507 174.166 175.800 -0.212 0.000 1.124 260 F CA -0.490 57.393 58.000 -0.195 0.000 1.008 260 F CB 1.234 40.160 39.000 -0.122 0.000 1.139 260 F HN 0.269 nan 8.300 nan 0.000 0.452 261 V N 7.176 126.555 119.914 -0.891 0.000 2.555 261 V HA 0.430 4.550 4.120 0.000 0.000 0.302 261 V C -0.420 175.225 176.094 -0.748 0.000 1.038 261 V CA -0.880 61.039 62.300 -0.634 0.000 0.887 261 V CB 1.902 33.434 31.823 -0.484 0.000 0.991 261 V HN 0.611 nan 8.190 nan 0.000 0.434 262 L N 5.072 126.020 121.223 -0.458 0.000 2.305 262 L HA 0.508 4.848 4.340 0.000 0.000 0.284 262 L C -1.118 175.548 176.870 -0.339 0.000 1.013 262 L CA -0.734 53.898 54.840 -0.347 0.000 0.819 262 L CB 1.743 43.676 42.059 -0.209 0.000 1.227 262 L HN 0.440 nan 8.230 nan 0.000 0.417 263 L N 5.614 126.642 121.223 -0.326 0.000 2.264 263 L HA 0.428 4.768 4.340 0.000 0.000 0.287 263 L C -0.394 176.354 176.870 -0.203 0.000 1.039 263 L CA 0.236 54.890 54.840 -0.309 0.000 0.829 263 L CB 1.022 42.866 42.059 -0.358 0.000 1.211 263 L HN 0.399 nan 8.230 nan 0.000 0.427 264 L N 6.759 127.875 121.223 -0.178 0.000 2.305 264 L HA 0.559 4.899 4.340 0.000 0.000 0.284 264 L C -2.008 174.837 176.870 -0.041 0.000 1.013 264 L CA -1.805 52.975 54.840 -0.100 0.000 0.819 264 L CB 1.726 43.704 42.059 -0.136 0.000 1.227 264 L HN 0.377 nan 8.230 nan 0.000 0.417 265 P HA 0.154 nan 4.420 nan 0.000 0.272 265 P C -2.289 175.023 177.300 0.020 0.000 1.240 265 P CA -1.286 61.810 63.100 -0.007 0.000 0.791 265 P CB 0.435 32.131 31.700 -0.007 0.000 0.978 266 P HA 0.060 nan 4.420 nan 0.000 0.224 266 P C 0.402 177.708 177.300 0.011 0.000 1.157 266 P CA 1.044 64.154 63.100 0.017 0.000 0.799 266 P CB 0.297 32.001 31.700 0.006 0.000 0.809 281 E N 2.593 122.811 120.200 0.030 0.000 2.051 281 E HA -0.273 4.077 4.350 0.000 0.000 0.192 281 E C 1.993 178.616 176.600 0.038 0.000 0.991 281 E CA 2.293 58.711 56.400 0.031 0.000 0.799 281 E CB -0.797 28.911 29.700 0.014 0.000 0.748 281 E HN 0.967 nan 8.360 nan 0.000 0.449 282 M N -0.216 119.393 119.600 0.015 0.000 2.541 282 M HA 0.392 4.872 4.480 0.000 0.000 0.252 282 M C 1.095 177.457 176.300 0.104 0.000 1.125 282 M CA 0.534 55.834 55.300 -0.001 0.000 1.091 282 M CB 0.160 32.669 32.600 -0.152 0.000 1.420 282 M HN -0.035 nan 8.290 nan 0.000 0.486 283 A N 2.071 124.987 122.820 0.159 0.000 2.454 283 A HA 0.154 4.475 4.320 0.000 0.000 0.260 283 A C 0.336 178.011 177.584 0.152 0.000 1.106 283 A CA -0.400 51.767 52.037 0.216 0.000 0.780 283 A CB 0.155 19.221 19.000 0.109 0.000 1.044 283 A HN 0.423 nan 8.150 nan 0.000 0.498 284 D N 1.024 121.483 120.400 0.098 0.000 2.249 284 D HA 0.095 4.735 4.640 0.000 0.000 0.205 284 D C 0.211 176.650 176.300 0.231 0.000 0.962 284 D CA 1.048 55.106 54.000 0.096 0.000 0.860 284 D CB 0.284 40.809 40.800 -0.458 0.000 0.955 284 D HN 0.469 nan 8.370 nan 0.000 0.505 285 L N 0.550 121.796 121.223 0.038 0.000 2.513 285 L HA 0.313 4.653 4.340 0.000 0.000 0.261 285 L C -1.769 175.046 176.870 -0.092 0.000 0.945 285 L CA -0.613 54.247 54.840 0.033 0.000 0.848 285 L CB 2.634 44.700 42.059 0.011 0.000 1.334 285 L HN -0.374 nan 8.230 nan 0.000 0.407 286 V N 3.287 123.142 119.914 -0.100 0.000 2.448 286 V HA 0.747 4.867 4.120 0.000 0.000 0.295 286 V C 0.041 176.033 176.094 -0.172 0.000 1.025 286 V CA -0.440 61.748 62.300 -0.187 0.000 0.859 286 V CB 1.505 33.180 31.823 -0.246 0.000 0.988 286 V HN 0.798 nan 8.190 nan 0.000 0.431 287 A N 4.670 127.353 122.820 -0.230 0.000 2.273 287 A HA 0.755 5.075 4.320 0.000 0.000 0.315 287 A C -0.581 176.892 177.584 -0.185 0.000 1.256 287 A CA -0.502 51.407 52.037 -0.214 0.000 0.851 287 A CB 1.168 19.965 19.000 -0.339 0.000 1.172 287 A HN 0.670 nan 8.150 nan 0.000 0.508 288 V N 4.098 123.951 119.914 -0.101 0.000 2.353 288 V HA 0.291 4.411 4.120 0.000 0.000 0.264 288 V C 1.045 177.101 176.094 -0.063 0.000 1.049 288 V CA 0.093 62.363 62.300 -0.051 0.000 0.896 288 V CB 0.414 32.252 31.823 0.024 0.000 1.025 288 V HN 1.034 nan 8.190 nan 0.000 0.475 289 T N 1.816 116.323 114.554 -0.078 0.000 2.788 289 T HA 0.372 4.722 4.350 0.000 0.000 0.287 289 T C 0.509 175.186 174.700 -0.038 0.000 1.007 289 T CA -0.663 61.393 62.100 -0.074 0.000 1.005 289 T CB 0.383 69.195 68.868 -0.092 0.000 1.012 289 T HN 0.706 nan 8.240 nan 0.000 0.530 290 K N -0.892 119.490 120.400 -0.031 0.000 3.088 290 K HA -0.158 4.162 4.320 0.000 0.000 0.273 290 K C 0.475 177.066 176.600 -0.014 0.000 1.111 290 K CA 0.718 56.994 56.287 -0.018 0.000 0.803 290 K CB -2.126 30.367 32.500 -0.012 0.000 1.226 290 K HN 0.621 nan 8.250 nan 0.000 0.485 291 S N 1.686 117.376 115.700 -0.017 0.000 3.870 291 S HA 0.038 4.508 4.470 0.000 0.000 0.198 291 S C -0.380 174.215 174.600 -0.008 0.000 1.336 291 S CA 0.099 58.293 58.200 -0.010 0.000 1.049 291 S CB -0.421 62.774 63.200 -0.009 0.000 1.412 291 S HN 0.362 nan 8.310 nan 0.000 0.448 292 D N -0.924 119.472 120.400 -0.006 0.000 2.645 292 D HA 0.703 5.343 4.640 0.000 0.000 0.228 292 D C 0.920 177.220 176.300 0.000 0.000 1.148 292 D CA -0.164 53.834 54.000 -0.003 0.000 0.860 292 D CB 0.556 41.354 40.800 -0.004 0.000 1.548 292 D HN 0.203 nan 8.370 nan 0.000 0.460 293 G N 2.060 110.862 108.800 0.003 0.000 2.660 293 G HA2 -0.378 3.582 3.960 0.000 0.000 0.321 293 G HA3 -0.378 3.582 3.960 0.000 0.000 0.321 293 G C 0.589 175.491 174.900 0.002 0.000 1.246 293 G CA 0.973 46.075 45.100 0.003 0.000 1.000 293 G HN 0.982 nan 8.290 nan 0.000 0.550 294 D N 0.852 121.252 120.400 0.002 0.000 2.319 294 D HA 0.288 4.928 4.640 0.000 0.000 0.230 294 D C 1.796 178.096 176.300 -0.000 0.000 1.094 294 D CA 0.356 54.356 54.000 0.001 0.000 0.856 294 D CB 0.013 40.813 40.800 0.001 0.000 0.915 294 D HN 0.455 nan 8.370 nan 0.000 0.517 295 L N -0.181 121.042 121.223 -0.001 0.000 2.766 295 L HA 0.326 4.666 4.340 0.000 0.000 0.242 295 L C 1.685 178.554 176.870 -0.001 0.000 1.136 295 L CA -0.132 54.707 54.840 -0.001 0.000 0.933 295 L CB 0.160 42.218 42.059 -0.002 0.000 1.241 295 L HN 0.000 nan 8.230 nan 0.000 0.522 296 I N -0.892 119.678 120.570 -0.000 0.000 2.202 296 I HA -0.225 3.945 4.170 0.000 0.000 0.242 296 I C 2.387 178.504 176.117 0.000 0.000 1.091 296 I CA 1.004 62.305 61.300 0.000 0.000 1.368 296 I CB -0.227 37.774 38.000 0.002 0.000 1.058 296 I HN 0.001 nan 8.210 nan 0.000 0.410 297 V N 1.540 121.453 119.914 -0.001 0.000 2.233 297 V HA -0.178 3.942 4.120 0.000 0.000 0.247 297 V C -0.212 175.878 176.094 -0.006 0.000 1.050 297 V CA 2.298 64.596 62.300 -0.003 0.000 1.010 297 V CB -1.933 29.888 31.823 -0.004 0.000 0.637 297 V HN 0.307 nan 8.190 nan 0.000 0.444 298 P HA -0.154 nan 4.420 nan 0.000 0.216 298 P C 1.598 178.895 177.300 -0.004 0.000 1.150 298 P CA 2.042 65.137 63.100 -0.008 0.000 0.837 298 P CB -0.170 31.526 31.700 -0.006 0.000 0.786 299 A N -0.048 122.773 122.820 0.002 0.000 1.898 299 A HA -0.188 4.132 4.320 0.000 0.000 0.216 299 A C 2.294 179.886 177.584 0.012 0.000 1.181 299 A CA 1.343 53.386 52.037 0.010 0.000 0.620 299 A CB -1.006 17.998 19.000 0.006 0.000 0.819 299 A HN 0.056 nan 8.150 nan 0.000 0.442 300 R N -1.014 119.489 120.500 0.004 0.000 2.096 300 R HA -0.100 4.240 4.340 0.000 0.000 0.235 300 R C 2.524 178.822 176.300 -0.004 0.000 1.127 300 R CA 1.429 57.531 56.100 0.003 0.000 0.968 300 R CB -0.284 30.015 30.300 0.000 0.000 0.861 300 R HN 0.555 nan 8.270 nan 0.000 0.440 301 R N 0.752 121.244 120.500 -0.014 0.000 2.062 301 R HA -0.097 4.243 4.340 0.000 0.000 0.231 301 R C 2.160 178.427 176.300 -0.054 0.000 1.136 301 R CA 1.233 57.314 56.100 -0.031 0.000 0.948 301 R CB -0.088 30.192 30.300 -0.033 0.000 0.845 301 R HN 0.075 nan 8.270 nan 0.000 0.430 302 I N 1.679 122.219 120.570 -0.049 0.000 2.208 302 I HA -0.314 3.856 4.170 0.000 0.000 0.245 302 I C 2.582 178.675 176.117 -0.041 0.000 1.097 302 I CA 1.483 62.728 61.300 -0.092 0.000 1.363 302 I CB -1.329 36.668 38.000 -0.006 0.000 1.051 302 I HN 0.443 nan 8.210 nan 0.000 0.413 303 Q N 0.931 120.765 119.800 0.056 0.000 2.045 303 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 303 Q C 2.316 178.349 176.000 0.055 0.000 0.991 303 Q CA 2.595 58.459 55.803 0.101 0.000 0.851 303 Q CB -0.093 28.679 28.738 0.057 0.000 0.911 303 Q HN 0.469 nan 8.270 nan 0.000 0.418 304 A N 0.805 123.625 122.820 0.001 0.000 1.917 304 A HA -0.272 4.048 4.320 0.000 0.000 0.219 304 A C 1.836 179.395 177.584 -0.042 0.000 1.182 304 A CA 1.906 53.933 52.037 -0.016 0.000 0.633 304 A CB -0.698 18.287 19.000 -0.026 0.000 0.819 304 A HN 0.617 nan 8.150 nan 0.000 0.448 305 E N -1.506 118.628 120.200 -0.110 0.000 2.077 305 E HA -0.206 4.144 4.350 0.000 0.000 0.193 305 E C 1.893 178.380 176.600 -0.189 0.000 0.989 305 E CA 1.556 57.839 56.400 -0.195 0.000 0.800 305 E CB -0.312 29.190 29.700 -0.330 0.000 0.746 305 E HN 0.796 nan 8.360 nan 0.000 0.452 306 Y N 0.262 120.553 120.300 -0.015 0.000 2.200 306 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 306 Y C 2.351 178.242 175.900 -0.015 0.000 1.137 306 Y CA 0.479 58.571 58.100 -0.014 0.000 1.163 306 Y CB -0.658 37.792 38.460 -0.016 0.000 0.988 306 Y HN -0.118 nan 8.280 nan 0.000 0.518 307 V N -1.172 118.814 119.914 0.121 0.000 2.332 307 V HA -0.307 3.813 4.120 0.000 0.000 0.248 307 V C 2.542 178.654 176.094 0.031 0.000 1.055 307 V CA 2.130 64.464 62.300 0.056 0.000 1.038 307 V CB -0.950 30.890 31.823 0.028 0.000 0.651 307 V HN 0.406 nan 8.190 nan 0.000 0.450 308 S N -0.517 115.191 115.700 0.013 0.000 2.356 308 S HA -0.198 4.272 4.470 0.000 0.000 0.223 308 S C 2.162 176.767 174.600 0.008 0.000 1.032 308 S CA 1.640 59.839 58.200 -0.002 0.000 1.005 308 S CB -0.354 62.832 63.200 -0.024 0.000 0.867 308 S HN 0.629 nan 8.310 nan 0.000 0.449 309 A N 1.503 124.336 122.820 0.022 0.000 1.883 309 A HA -0.019 4.301 4.320 0.000 0.000 0.217 309 A C 2.182 179.795 177.584 0.048 0.000 1.186 309 A CA 1.637 53.698 52.037 0.041 0.000 0.624 309 A CB -0.938 18.113 19.000 0.084 0.000 0.822 309 A HN 0.572 nan 8.150 nan 0.000 0.444 310 L N -0.707 120.553 121.223 0.060 0.000 2.079 310 L HA -0.200 4.140 4.340 0.000 0.000 0.210 310 L C 2.428 179.311 176.870 0.020 0.000 1.081 310 L CA 1.613 56.478 54.840 0.041 0.000 0.752 310 L CB -0.476 41.604 42.059 0.036 0.000 0.896 310 L HN 0.332 nan 8.230 nan 0.000 0.433 311 K N -0.032 120.376 120.400 0.013 0.000 2.442 311 K HA -0.135 4.185 4.320 0.000 0.000 0.198 311 K C 1.878 178.481 176.600 0.004 0.000 1.044 311 K CA 0.966 57.254 56.287 0.002 0.000 0.948 311 K CB -0.036 32.463 32.500 -0.003 0.000 0.762 311 K HN 0.263 nan 8.250 nan 0.000 0.472 312 L N 0.092 121.321 121.223 0.010 0.000 2.298 312 L HA 0.029 4.369 4.340 0.000 0.000 0.209 312 L C 0.345 177.222 176.870 0.013 0.000 1.084 312 L CA 0.063 54.908 54.840 0.009 0.000 0.816 312 L CB 0.057 42.121 42.059 0.009 0.000 0.967 312 L HN -0.008 nan 8.230 nan 0.000 0.460 313 L N 0.900 122.134 121.223 0.018 0.000 2.456 313 L HA 0.269 4.609 4.340 0.000 0.000 0.272 313 L C 0.875 177.756 176.870 0.019 0.000 1.189 313 L CA 0.791 55.644 54.840 0.022 0.000 0.846 313 L CB 0.125 42.202 42.059 0.030 0.000 1.111 313 L HN 0.101 nan 8.230 nan 0.000 0.475 314 R N 3.630 124.142 120.500 0.020 0.000 2.255 314 R HA 0.428 4.768 4.340 0.000 0.000 0.326 314 R C 0.273 176.590 176.300 0.028 0.000 0.986 314 R CA -0.717 55.395 56.100 0.020 0.000 0.847 314 R CB -0.223 30.087 30.300 0.016 0.000 1.111 314 R HN 0.682 nan 8.270 nan 0.000 0.452 321 K N 5.524 125.601 120.400 -0.538 0.000 2.316 321 K HA 0.616 4.936 4.320 0.000 0.000 0.267 321 K C -2.734 173.465 176.600 -0.668 0.000 1.025 321 K CA -1.394 54.637 56.287 -0.426 0.000 0.896 321 K CB 1.038 33.352 32.500 -0.309 0.000 1.124 321 K HN 0.142 nan 8.250 nan 0.000 0.451 322 P HA 0.005 nan 4.420 nan 0.000 0.262 322 P C -0.619 176.613 177.300 -0.114 0.000 1.182 322 P CA 0.120 63.197 63.100 -0.038 0.000 0.761 322 P CB 0.502 32.255 31.700 0.089 0.000 0.795 323 K N 2.035 122.402 120.400 -0.056 0.000 2.118 323 K HA 0.489 4.809 4.320 0.000 0.000 0.254 323 K C -0.634 175.961 176.600 -0.008 0.000 0.961 323 K CA -0.904 55.350 56.287 -0.055 0.000 0.876 323 K CB 1.493 33.967 32.500 -0.045 0.000 1.077 323 K HN 0.099 nan 8.250 nan 0.000 0.440 324 V N 3.999 123.907 119.914 -0.010 0.000 2.326 324 V HA 0.382 4.502 4.120 0.000 0.000 0.281 324 V C 0.202 176.299 176.094 0.004 0.000 1.015 324 V CA -0.840 61.458 62.300 -0.002 0.000 0.823 324 V CB 0.431 32.280 31.823 0.043 0.000 1.009 324 V HN 0.696 nan 8.190 nan 0.000 0.436 325 I N 1.873 122.438 120.570 -0.008 0.000 2.910 325 I HA 0.772 4.942 4.170 0.000 0.000 0.310 325 I C -0.306 175.805 176.117 -0.011 0.000 1.043 325 I CA -1.144 60.157 61.300 0.002 0.000 1.053 325 I CB 2.117 40.127 38.000 0.017 0.000 1.242 325 I HN 0.360 nan 8.210 nan 0.000 0.452 326 R N 4.312 124.811 120.500 -0.001 0.000 2.445 326 R HA 0.722 5.062 4.340 0.000 0.000 0.308 326 R C -0.676 175.617 176.300 -0.011 0.000 0.961 326 R CA -0.645 55.450 56.100 -0.009 0.000 0.862 326 R CB 2.094 32.396 30.300 0.003 0.000 1.144 326 R HN 0.768 nan 8.270 nan 0.000 0.447 327 I N -2.017 118.534 120.570 -0.031 0.000 3.145 327 I HA 0.706 4.876 4.170 0.000 0.000 0.313 327 I C -0.840 175.253 176.117 -0.039 0.000 1.122 327 I CA -0.820 60.463 61.300 -0.027 0.000 0.987 327 I CB 2.602 40.587 38.000 -0.025 0.000 1.236 327 I HN 0.474 nan 8.210 nan 0.000 0.453 328 S N 1.952 117.615 115.700 -0.060 0.000 2.689 328 S HA 0.652 5.122 4.470 0.000 0.000 0.274 328 S C 0.218 174.714 174.600 -0.175 0.000 1.176 328 S CA 0.038 58.193 58.200 -0.076 0.000 1.014 328 S CB 1.594 64.764 63.200 -0.050 0.000 1.071 328 S HN 1.035 nan 8.310 nan 0.000 0.478 329 A N 4.636 127.361 122.820 -0.158 0.000 2.066 329 A HA 0.091 4.411 4.320 0.000 0.000 0.218 329 A C 1.981 179.474 177.584 -0.150 0.000 1.157 329 A CA 1.093 52.960 52.037 -0.285 0.000 0.670 329 A CB -0.322 18.652 19.000 -0.043 0.000 0.804 329 A HN 0.829 nan 8.150 nan 0.000 0.453 330 R N 0.173 120.637 120.500 -0.060 0.000 2.062 330 R HA -0.091 4.249 4.340 0.000 0.000 0.229 330 R C 2.367 178.672 176.300 0.008 0.000 1.128 330 R CA 1.861 57.962 56.100 0.001 0.000 0.960 330 R CB -0.129 30.173 30.300 0.003 0.000 0.855 330 R HN 0.618 nan 8.270 nan 0.000 0.432 331 S N -2.138 113.546 115.700 -0.026 0.000 2.503 331 S HA 0.201 4.671 4.470 0.000 0.000 0.215 331 S C 1.387 175.986 174.600 -0.003 0.000 1.003 331 S CA 0.395 58.596 58.200 0.000 0.000 0.910 331 S CB 1.018 64.219 63.200 0.000 0.000 0.790 331 S HN 0.563 nan 8.310 nan 0.000 0.514 332 G N 1.212 109.933 108.800 -0.132 0.000 2.195 332 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 332 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 332 G C -0.135 174.715 174.900 -0.084 0.000 0.984 332 G CA 0.208 45.189 45.100 -0.198 0.000 0.633 332 G HN 0.674 nan 8.290 nan 0.000 0.525 333 E N 0.790 120.965 120.200 -0.042 0.000 2.608 333 E HA 0.281 4.631 4.350 0.000 0.000 0.259 333 E C 1.666 178.273 176.600 0.011 0.000 0.951 333 E CA 1.350 57.750 56.400 0.000 0.000 0.945 333 E CB -0.341 29.358 29.700 -0.002 0.000 0.916 333 E HN 1.552 nan 8.360 nan 0.000 0.477 334 G N 4.518 113.349 108.800 0.051 0.000 2.228 334 G HA2 -0.324 3.636 3.960 0.000 0.000 0.270 334 G HA3 -0.324 3.636 3.960 0.000 0.000 0.270 334 G C 0.917 175.896 174.900 0.132 0.000 0.976 334 G CA 0.614 45.761 45.100 0.078 0.000 0.636 334 G HN 0.656 nan 8.290 nan 0.000 0.542 335 I N 0.604 121.259 120.570 0.142 0.000 2.226 335 I HA -0.153 4.017 4.170 0.000 0.000 0.245 335 I C 2.759 179.097 176.117 0.368 0.000 1.100 335 I CA 1.802 63.259 61.300 0.261 0.000 1.374 335 I CB -0.509 37.602 38.000 0.186 0.000 1.057 335 I HN 0.274 nan 8.210 nan 0.000 0.413 336 S N 0.336 116.216 115.700 0.302 0.000 2.383 336 S HA -0.144 4.326 4.470 0.000 0.000 0.227 336 S C 1.785 176.572 174.600 0.312 0.000 1.026 336 S CA 1.190 59.583 58.200 0.321 0.000 0.981 336 S CB -0.089 63.252 63.200 0.234 0.000 0.818 336 S HN 0.389 nan 8.310 nan 0.000 0.472 337 E N 1.131 121.469 120.200 0.231 0.000 2.150 337 E HA -0.035 4.315 4.350 0.000 0.000 0.193 337 E C 1.855 178.586 176.600 0.218 0.000 0.985 337 E CA 0.610 57.122 56.400 0.186 0.000 0.814 337 E CB -0.307 29.472 29.700 0.131 0.000 0.752 337 E HN 0.483 nan 8.360 nan 0.000 0.466 338 M N -0.648 119.113 119.600 0.267 0.000 2.077 338 M HA -0.134 4.346 4.480 0.000 0.000 0.261 338 M C 2.062 178.620 176.300 0.429 0.000 1.070 338 M CA 1.615 57.088 55.300 0.288 0.000 1.125 338 M CB -0.281 32.482 32.600 0.271 0.000 1.339 338 M HN 0.354 nan 8.290 nan 0.000 0.409 339 W N 1.503 123.009 121.300 0.345 0.000 2.325 339 W HA -0.270 4.390 4.660 0.000 0.000 0.299 339 W C 1.236 177.910 176.519 0.258 0.000 1.215 339 W CA 1.524 59.098 57.345 0.382 0.000 1.244 339 W CB -0.227 29.450 29.460 0.361 0.000 1.140 339 W HN 0.352 nan 8.180 nan 0.000 0.523 340 D N 0.339 120.825 120.400 0.144 0.000 2.149 340 D HA -0.160 4.480 4.640 0.000 0.000 0.201 340 D C 2.028 178.345 176.300 0.029 0.000 0.972 340 D CA 1.230 55.221 54.000 -0.015 0.000 0.835 340 D CB -0.315 40.526 40.800 0.069 0.000 0.966 340 D HN 0.115 nan 8.370 nan 0.000 0.476 341 K N 0.450 120.942 120.400 0.153 0.000 2.211 341 K HA 0.016 4.336 4.320 0.000 0.000 0.203 341 K C 2.134 178.872 176.600 0.231 0.000 1.050 341 K CA 0.383 56.832 56.287 0.270 0.000 0.945 341 K CB -0.339 32.359 32.500 0.330 0.000 0.732 341 K HN 0.292 nan 8.250 nan 0.000 0.451 342 M N 0.761 120.444 119.600 0.138 0.000 2.099 342 M HA -0.126 4.354 4.480 0.000 0.000 0.262 342 M C 2.029 178.314 176.300 -0.024 0.000 1.067 342 M CA 1.630 57.011 55.300 0.136 0.000 1.124 342 M CB -0.252 32.559 32.600 0.352 0.000 1.353 342 M HN 0.027 nan 8.290 nan 0.000 0.410 343 K N 0.121 120.316 120.400 -0.342 0.000 2.147 343 K HA -0.147 4.173 4.320 0.000 0.000 0.205 343 K C 1.443 177.902 176.600 -0.235 0.000 1.049 343 K CA 1.169 57.190 56.287 -0.443 0.000 0.936 343 K CB -0.195 31.954 32.500 -0.586 0.000 0.722 343 K HN 0.294 nan 8.250 nan 0.000 0.446 344 D N 0.530 120.881 120.400 -0.082 0.000 2.117 344 D HA -0.154 4.486 4.640 0.000 0.000 0.198 344 D C 1.620 177.899 176.300 -0.034 0.000 0.982 344 D CA 0.838 54.855 54.000 0.029 0.000 0.828 344 D CB -0.307 40.634 40.800 0.236 0.000 0.967 344 D HN 0.072 nan 8.370 nan 0.000 0.464 345 F N 1.678 121.392 119.950 -0.393 0.000 2.069 345 F HA -0.238 4.289 4.527 0.000 0.000 0.298 345 F C 2.485 178.020 175.800 -0.441 0.000 1.113 345 F CA 1.811 59.310 58.000 -0.834 0.000 1.214 345 F CB -0.266 38.055 39.000 -1.131 0.000 0.978 345 F HN -0.103 nan 8.300 nan 0.000 0.474 346 Q N 0.200 119.843 119.800 -0.261 0.000 2.045 346 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 346 Q C 1.883 177.652 176.000 -0.386 0.000 0.991 346 Q CA 2.300 57.815 55.803 -0.480 0.000 0.851 346 Q CB -0.358 27.807 28.738 -0.955 0.000 0.911 346 Q HN 0.426 nan 8.270 nan 0.000 0.418 347 D N 0.405 120.629 120.400 -0.293 0.000 2.104 347 D HA -0.179 4.461 4.640 0.000 0.000 0.194 347 D C 1.904 178.099 176.300 -0.175 0.000 0.994 347 D CA 0.904 54.786 54.000 -0.197 0.000 0.830 347 D CB -0.338 40.381 40.800 -0.135 0.000 0.959 347 D HN 0.234 nan 8.370 nan 0.000 0.452 348 L N 0.326 121.434 121.223 -0.191 0.000 2.017 348 L HA -0.135 4.205 4.340 0.000 0.000 0.208 348 L C 2.070 178.803 176.870 -0.228 0.000 1.073 348 L CA 1.518 56.262 54.840 -0.160 0.000 0.745 348 L CB -0.429 41.577 42.059 -0.088 0.000 0.894 348 L HN -0.070 nan 8.230 nan 0.000 0.432 349 M N -1.095 118.271 119.600 -0.390 0.000 2.159 349 M HA -0.169 4.311 4.480 0.000 0.000 0.263 349 M C 2.311 178.491 176.300 -0.200 0.000 1.063 349 M CA 1.662 56.746 55.300 -0.360 0.000 1.110 349 M CB -1.208 31.074 32.600 -0.530 0.000 1.374 349 M HN 0.303 nan 8.290 nan 0.000 0.411 350 L N -0.345 120.767 121.223 -0.185 0.000 2.007 350 L HA -0.105 4.235 4.340 0.000 0.000 0.205 350 L C 2.808 179.624 176.870 -0.090 0.000 1.073 350 L CA 1.143 55.912 54.840 -0.119 0.000 0.744 350 L CB -1.085 40.903 42.059 -0.119 0.000 0.898 350 L HN 0.243 nan 8.230 nan 0.000 0.435 351 A N 0.453 123.218 122.820 -0.090 0.000 1.903 351 A HA -0.295 4.025 4.320 0.000 0.000 0.219 351 A C 2.481 180.034 177.584 -0.052 0.000 1.191 351 A CA 2.619 54.618 52.037 -0.063 0.000 0.638 351 A CB -0.982 17.984 19.000 -0.057 0.000 0.823 351 A HN 0.563 nan 8.150 nan 0.000 0.451 352 S N -2.040 113.622 115.700 -0.063 0.000 2.481 352 S HA 0.308 4.778 4.470 0.000 0.000 0.231 352 S C 1.617 176.193 174.600 -0.039 0.000 0.996 352 S CA 1.253 59.425 58.200 -0.047 0.000 0.942 352 S CB -0.459 62.710 63.200 -0.052 0.000 0.768 352 S HN 2.089 nan 8.310 nan 0.000 0.520 353 G N 1.002 109.774 108.800 -0.047 0.000 2.179 353 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 353 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 353 G C 0.705 175.588 174.900 -0.028 0.000 0.977 353 G CA 0.426 45.507 45.100 -0.032 0.000 0.641 353 G HN 0.459 nan 8.290 nan 0.000 0.533 354 E N -0.344 119.830 120.200 -0.045 0.000 2.204 354 E HA 0.035 4.385 4.350 0.000 0.000 0.194 354 E C 2.567 179.151 176.600 -0.026 0.000 0.989 354 E CA 1.051 57.429 56.400 -0.036 0.000 0.824 354 E CB -0.060 29.605 29.700 -0.057 0.000 0.756 354 E HN 0.654 nan 8.360 nan 0.000 0.477 355 L N 1.086 122.283 121.223 -0.043 0.000 2.027 355 L HA -0.182 4.158 4.340 0.000 0.000 0.206 355 L C 2.519 179.408 176.870 0.032 0.000 1.074 355 L CA 2.100 56.938 54.840 -0.003 0.000 0.745 355 L CB -0.534 41.512 42.059 -0.022 0.000 0.898 355 L HN 0.191 nan 8.230 nan 0.000 0.433 356 T N -2.648 111.918 114.554 0.020 0.000 2.821 356 T HA -0.082 4.268 4.350 0.000 0.000 0.267 356 T C 1.883 176.606 174.700 0.038 0.000 1.046 356 T CA 0.854 62.975 62.100 0.035 0.000 1.139 356 T CB -0.755 68.129 68.868 0.026 0.000 0.871 356 T HN 0.392 nan 8.240 nan 0.000 0.454 357 A N 2.122 124.958 122.820 0.026 0.000 1.902 357 A HA -0.072 4.248 4.320 0.000 0.000 0.217 357 A C 2.406 180.014 177.584 0.040 0.000 1.181 357 A CA 1.989 54.043 52.037 0.028 0.000 0.623 357 A CB -0.760 18.251 19.000 0.018 0.000 0.818 357 A HN 0.584 nan 8.150 nan 0.000 0.443 358 K N -0.648 119.780 120.400 0.046 0.000 2.025 358 K HA -0.123 4.197 4.320 0.000 0.000 0.207 358 K C 2.356 178.999 176.600 0.071 0.000 1.049 358 K CA 1.276 57.599 56.287 0.059 0.000 0.933 358 K CB -0.185 32.357 32.500 0.071 0.000 0.714 358 K HN 0.408 nan 8.250 nan 0.000 0.438 359 R N 0.186 120.734 120.500 0.079 0.000 2.073 359 R HA -0.090 4.250 4.340 0.000 0.000 0.234 359 R C 2.516 178.876 176.300 0.100 0.000 1.134 359 R CA 1.570 57.728 56.100 0.096 0.000 0.952 359 R CB -0.193 30.170 30.300 0.105 0.000 0.850 359 R HN 0.194 nan 8.270 nan 0.000 0.433 360 R N 0.211 120.759 120.500 0.081 0.000 2.083 360 R HA -0.185 4.156 4.340 0.000 0.000 0.237 360 R C 2.505 178.851 176.300 0.077 0.000 1.137 360 R CA 1.842 57.987 56.100 0.074 0.000 0.951 360 R CB -0.272 30.059 30.300 0.053 0.000 0.851 360 R HN -0.010 nan 8.270 nan 0.000 0.434 361 K N 0.846 121.287 120.400 0.068 0.000 2.026 361 K HA -0.182 4.138 4.320 0.000 0.000 0.208 361 K C 1.991 178.644 176.600 0.088 0.000 1.048 361 K CA 1.748 58.074 56.287 0.064 0.000 0.929 361 K CB -0.224 32.305 32.500 0.049 0.000 0.713 361 K HN 0.401 nan 8.250 nan 0.000 0.439 362 Q N -0.167 119.693 119.800 0.099 0.000 2.084 362 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 362 Q C 2.628 178.746 176.000 0.198 0.000 0.978 362 Q CA 2.274 58.148 55.803 0.117 0.000 0.844 362 Q CB -0.141 28.652 28.738 0.091 0.000 0.898 362 Q HN 0.604 nan 8.270 nan 0.000 0.426 363 Q N 0.386 120.312 119.800 0.211 0.000 2.050 363 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 363 Q C 1.980 178.102 176.000 0.205 0.000 0.980 363 Q CA 1.245 57.209 55.803 0.269 0.000 0.840 363 Q CB 0.042 28.892 28.738 0.187 0.000 0.898 363 Q HN 0.219 nan 8.270 nan 0.000 0.424 364 K N -0.051 120.437 120.400 0.145 0.000 2.032 364 K HA -0.152 4.168 4.320 0.000 0.000 0.209 364 K C 2.110 178.823 176.600 0.188 0.000 1.048 364 K CA 1.553 57.915 56.287 0.126 0.000 0.927 364 K CB -0.235 32.312 32.500 0.078 0.000 0.712 364 K HN 0.056 nan 8.250 nan 0.000 0.441 365 V N 0.308 120.340 119.914 0.197 0.000 2.343 365 V HA -0.235 3.885 4.120 0.000 0.000 0.247 365 V C 1.977 178.248 176.094 0.295 0.000 1.051 365 V CA 1.701 64.141 62.300 0.233 0.000 1.036 365 V CB -0.545 31.378 31.823 0.168 0.000 0.654 365 V HN 0.489 nan 8.190 nan 0.000 0.451 366 W N 0.383 121.725 121.300 0.071 0.000 2.379 366 W HA -0.142 4.519 4.660 0.000 0.000 0.307 366 W C 2.361 178.897 176.519 0.029 0.000 1.200 366 W CA 1.544 58.910 57.345 0.036 0.000 1.297 366 W CB -0.486 28.987 29.460 0.021 0.000 1.140 366 W HN 0.123 nan 8.180 nan 0.000 0.507 367 M N -0.421 119.155 119.600 -0.041 0.000 2.117 367 M HA -0.233 4.247 4.480 0.000 0.000 0.262 367 M C 2.123 178.401 176.300 -0.037 0.000 1.065 367 M CA 1.639 56.827 55.300 -0.186 0.000 1.114 367 M CB -2.202 30.323 32.600 -0.127 0.000 1.361 367 M HN 0.392 nan 8.290 nan 0.000 0.408 368 W N 1.997 123.265 121.300 -0.053 0.000 2.363 368 W HA -0.233 4.427 4.660 0.000 0.000 0.296 368 W C 1.477 177.978 176.519 -0.030 0.000 1.212 368 W CA 1.379 58.700 57.345 -0.039 0.000 1.260 368 W CB -0.386 29.063 29.460 -0.019 0.000 1.131 368 W HN 0.313 nan 8.180 nan 0.000 0.530 369 N N 0.982 119.544 118.700 -0.230 0.000 2.188 369 N HA -0.159 4.581 4.740 0.000 0.000 0.184 369 N C 1.908 177.244 175.510 -0.291 0.000 1.018 369 N CA 1.673 54.556 53.050 -0.278 0.000 0.858 369 N CB -1.001 37.480 38.487 -0.011 0.000 0.989 369 N HN 0.273 nan 8.380 nan 0.000 0.426 370 L N 0.306 121.396 121.223 -0.222 0.000 2.056 370 L HA -0.064 4.277 4.340 0.000 0.000 0.207 370 L C 2.003 178.701 176.870 -0.287 0.000 1.078 370 L CA 0.887 55.600 54.840 -0.211 0.000 0.749 370 L CB -0.335 41.584 42.059 -0.233 0.000 0.901 370 L HN 0.091 nan 8.230 nan 0.000 0.433 371 I N -0.146 120.200 120.570 -0.373 0.000 2.202 371 I HA -0.299 3.871 4.170 0.000 0.000 0.242 371 I C 2.772 178.530 176.117 -0.599 0.000 1.091 371 I CA 1.326 62.383 61.300 -0.405 0.000 1.368 371 I CB -0.339 37.499 38.000 -0.270 0.000 1.058 371 I HN 0.371 nan 8.210 nan 0.000 0.410 372 Q N 1.091 120.301 119.800 -0.983 0.000 2.167 372 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 372 Q C 1.988 177.719 176.000 -0.449 0.000 0.970 372 Q CA 1.654 56.951 55.803 -0.844 0.000 0.855 372 Q CB -0.494 27.614 28.738 -1.050 0.000 0.911 372 Q HN 0.549 nan 8.270 nan 0.000 0.438 373 E N 0.578 120.559 120.200 -0.364 0.000 2.110 373 E HA -0.157 4.193 4.350 0.000 0.000 0.193 373 E C 1.710 178.182 176.600 -0.213 0.000 0.988 373 E CA 1.339 57.605 56.400 -0.222 0.000 0.804 373 E CB 0.025 29.628 29.700 -0.163 0.000 0.745 373 E HN 0.424 nan 8.360 nan 0.000 0.458 374 S N -0.324 115.205 115.700 -0.285 0.000 2.387 374 S HA -0.094 4.376 4.470 0.000 0.000 0.226 374 S C 1.967 176.225 174.600 -0.570 0.000 1.026 374 S CA 0.796 58.758 58.200 -0.398 0.000 0.972 374 S CB 0.032 63.004 63.200 -0.381 0.000 0.814 374 S HN 0.142 nan 8.310 nan 0.000 0.477 375 V N 2.184 121.854 119.914 -0.406 0.000 2.287 375 V HA -0.184 3.936 4.120 0.000 0.000 0.248 375 V C 2.131 178.122 176.094 -0.171 0.000 1.053 375 V CA 1.679 63.802 62.300 -0.294 0.000 1.027 375 V CB -0.698 30.974 31.823 -0.252 0.000 0.646 375 V HN 0.426 nan 8.190 nan 0.000 0.447 376 L N -0.476 120.657 121.223 -0.150 0.000 2.141 376 L HA -0.153 4.187 4.340 0.000 0.000 0.209 376 L C 2.504 179.418 176.870 0.072 0.000 1.094 376 L CA 1.430 56.256 54.840 -0.023 0.000 0.763 376 L CB -0.634 41.396 42.059 -0.049 0.000 0.908 376 L HN 0.381 nan 8.230 nan 0.000 0.437 377 E N -0.633 119.588 120.200 0.035 0.000 2.047 377 E HA -0.207 4.143 4.350 0.000 0.000 0.191 377 E C 2.066 178.815 176.600 0.248 0.000 0.987 377 E CA 1.270 57.747 56.400 0.127 0.000 0.799 377 E CB -0.201 29.582 29.700 0.138 0.000 0.752 377 E HN 0.633 nan 8.360 nan 0.000 0.449 378 H N -0.805 118.320 119.070 0.091 0.000 2.353 378 H HA -0.133 4.423 4.556 0.000 0.000 0.300 378 H C 2.022 177.474 175.328 0.208 0.000 1.090 378 H CA 0.915 57.049 56.048 0.142 0.000 1.327 378 H CB -0.081 29.764 29.762 0.139 0.000 1.383 378 H HN 0.126 nan 8.280 nan 0.000 0.508 379 F N 2.422 122.430 119.950 0.097 0.000 2.084 379 F HA -0.170 4.357 4.527 0.000 0.000 0.296 379 F C 2.735 178.580 175.800 0.074 0.000 1.111 379 F CA 1.582 59.553 58.000 -0.048 0.000 1.224 379 F CB -0.087 38.766 39.000 -0.245 0.000 0.991 379 F HN -0.045 nan 8.300 nan 0.000 0.471 380 R N -0.233 120.357 120.500 0.150 0.000 2.285 380 R HA -0.071 4.269 4.340 0.000 0.000 0.213 380 R C 1.436 177.764 176.300 0.047 0.000 1.068 380 R CA 1.654 57.795 56.100 0.068 0.000 1.004 380 R CB -1.160 29.215 30.300 0.125 0.000 0.873 380 R HN 0.432 nan 8.270 nan 0.000 0.467 381 T N -3.186 111.422 114.554 0.090 0.000 3.037 381 T HA -0.027 4.323 4.350 0.000 0.000 0.251 381 T C 0.723 175.474 174.700 0.085 0.000 1.079 381 T CA -0.312 61.835 62.100 0.078 0.000 1.067 381 T CB -0.321 68.596 68.868 0.081 0.000 0.948 381 T HN 0.314 nan 8.240 nan 0.000 0.496 382 H N 4.189 123.260 119.070 0.001 0.000 3.107 382 H HA 0.084 4.640 4.556 0.000 0.000 0.301 382 H C -1.410 173.885 175.328 -0.054 0.000 0.981 382 H CA -1.271 54.774 56.048 -0.004 0.000 1.443 382 H CB 1.344 31.158 29.762 0.087 0.000 1.479 382 H HN 0.062 nan 8.280 nan 0.000 0.564 383 P HA -0.165 nan 4.420 nan 0.000 0.217 383 P C 1.228 178.491 177.300 -0.062 0.000 1.148 383 P CA 1.391 64.400 63.100 -0.151 0.000 0.834 383 P CB 0.212 31.792 31.700 -0.199 0.000 0.783 384 T N -0.234 114.327 114.554 0.011 0.000 2.770 384 T HA -0.043 4.307 4.350 0.000 0.000 0.263 384 T C 2.018 176.757 174.700 0.065 0.000 1.039 384 T CA 1.149 63.295 62.100 0.078 0.000 1.142 384 T CB -0.907 68.017 68.868 0.094 0.000 0.868 384 T HN -0.106 nan 8.240 nan 0.000 0.435 385 V N 1.549 121.507 119.914 0.072 0.000 2.233 385 V HA -0.233 3.887 4.120 0.000 0.000 0.247 385 V C 2.637 178.716 176.094 -0.026 0.000 1.050 385 V CA 1.818 64.056 62.300 -0.102 0.000 1.010 385 V CB -0.634 30.916 31.823 -0.454 0.000 0.637 385 V HN 0.323 nan 8.190 nan 0.000 0.444 386 R N -0.362 120.135 120.500 -0.005 0.000 2.115 386 R HA -0.243 4.097 4.340 0.000 0.000 0.239 386 R C 2.555 178.870 176.300 0.024 0.000 1.133 386 R CA 2.175 58.281 56.100 0.010 0.000 0.935 386 R CB -0.469 29.835 30.300 0.006 0.000 0.853 386 R HN 0.605 nan 8.270 nan 0.000 0.433 387 E N -0.064 120.151 120.200 0.025 0.000 2.118 387 E HA -0.237 4.113 4.350 0.000 0.000 0.195 387 E C 1.701 178.339 176.600 0.063 0.000 0.992 387 E CA 1.313 57.734 56.400 0.035 0.000 0.804 387 E CB 0.196 29.912 29.700 0.027 0.000 0.741 387 E HN 0.367 nan 8.360 nan 0.000 0.458 388 Q N -0.185 119.670 119.800 0.092 0.000 2.302 388 Q HA 0.042 4.383 4.340 0.000 0.000 0.202 388 Q C 2.412 178.491 176.000 0.133 0.000 0.936 388 Q CA 0.161 56.056 55.803 0.154 0.000 0.886 388 Q CB 0.017 28.927 28.738 0.286 0.000 0.986 388 Q HN 0.406 nan 8.270 nan 0.000 0.487 389 I N 1.663 122.292 120.570 0.100 0.000 2.145 389 I HA -0.291 3.879 4.170 0.000 0.000 0.244 389 I C -0.699 175.458 176.117 0.068 0.000 1.075 389 I CA 1.597 62.950 61.300 0.088 0.000 1.332 389 I CB -1.480 36.562 38.000 0.070 0.000 1.033 389 I HN 0.148 nan 8.210 nan 0.000 0.410 390 P HA -0.193 nan 4.420 nan 0.000 0.214 390 P C 1.836 179.156 177.300 0.033 0.000 1.163 390 P CA 1.185 64.308 63.100 0.038 0.000 0.883 390 P CB -0.045 31.674 31.700 0.031 0.000 0.788 391 L N -1.230 120.013 121.223 0.034 0.000 2.042 391 L HA -0.158 4.182 4.340 0.000 0.000 0.210 391 L C 2.115 178.989 176.870 0.008 0.000 1.076 391 L CA 1.879 56.729 54.840 0.017 0.000 0.749 391 L CB -1.579 40.490 42.059 0.016 0.000 0.893 391 L HN -0.138 nan 8.230 nan 0.000 0.432 392 L N -0.436 120.805 121.223 0.029 0.000 2.056 392 L HA -0.178 4.162 4.340 0.000 0.000 0.207 392 L C 2.521 179.408 176.870 0.029 0.000 1.078 392 L CA 1.639 56.496 54.840 0.028 0.000 0.749 392 L CB -0.800 41.315 42.059 0.093 0.000 0.901 392 L HN 0.358 nan 8.230 nan 0.000 0.433 393 E N -1.212 119.010 120.200 0.038 0.000 2.110 393 E HA -0.296 4.054 4.350 0.000 0.000 0.193 393 E C 2.314 178.925 176.600 0.018 0.000 0.988 393 E CA 1.353 57.772 56.400 0.032 0.000 0.804 393 E CB -0.145 29.576 29.700 0.034 0.000 0.745 393 E HN 0.685 nan 8.360 nan 0.000 0.458 394 Q N 1.837 121.644 119.800 0.013 0.000 2.020 394 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 394 Q C 1.998 177.997 176.000 -0.001 0.000 0.982 394 Q CA 1.515 57.322 55.803 0.005 0.000 0.838 394 Q CB -0.640 28.100 28.738 0.003 0.000 0.899 394 Q HN 0.009 nan 8.270 nan 0.000 0.423 395 K N 0.134 120.528 120.400 -0.010 0.000 2.074 395 K HA -0.103 4.217 4.320 0.000 0.000 0.209 395 K C 2.179 178.773 176.600 -0.010 0.000 1.048 395 K CA 1.512 57.788 56.287 -0.019 0.000 0.926 395 K CB -0.869 31.605 32.500 -0.042 0.000 0.713 395 K HN 0.413 nan 8.250 nan 0.000 0.444 396 V N 1.537 121.451 119.914 -0.001 0.000 2.270 396 V HA -0.220 3.900 4.120 0.000 0.000 0.245 396 V C 2.447 178.544 176.094 0.006 0.000 1.043 396 V CA 1.443 63.747 62.300 0.006 0.000 1.014 396 V CB -0.497 31.336 31.823 0.017 0.000 0.645 396 V HN 0.149 nan 8.190 nan 0.000 0.447 397 L N -0.477 120.750 121.223 0.007 0.000 2.083 397 L HA -0.086 4.254 4.340 0.000 0.000 0.209 397 L C 2.028 178.900 176.870 0.003 0.000 1.083 397 L CA 1.806 56.650 54.840 0.006 0.000 0.752 397 L CB -0.382 41.682 42.059 0.008 0.000 0.899 397 L HN 0.191 nan 8.230 nan 0.000 0.433 398 I N 0.510 121.080 120.570 0.000 0.000 3.176 398 I HA 0.053 4.223 4.170 0.000 0.000 0.275 398 I C 1.682 177.797 176.117 -0.003 0.000 1.298 398 I CA 1.004 62.303 61.300 -0.002 0.000 1.445 398 I CB -0.876 37.121 38.000 -0.005 0.000 1.075 398 I HN 0.458 nan 8.210 nan 0.000 0.482 399 G N 0.111 108.910 108.800 -0.002 0.000 2.143 399 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 399 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 399 G C 1.199 176.096 174.900 -0.005 0.000 0.991 399 G CA 0.475 45.574 45.100 -0.002 0.000 0.689 399 G HN 0.557 nan 8.290 nan 0.000 0.522 400 A N -1.507 121.308 122.820 -0.010 0.000 2.123 400 A HA 0.676 4.996 4.320 0.000 0.000 0.214 400 A C 0.778 178.351 177.584 -0.019 0.000 1.152 400 A CA 1.601 53.629 52.037 -0.016 0.000 0.728 400 A CB 0.261 19.247 19.000 -0.022 0.000 0.814 400 A HN 1.331 nan 8.150 nan 0.000 0.464 401 L N -0.889 120.325 121.223 -0.014 0.000 2.506 401 L HA 0.472 4.812 4.340 0.000 0.000 0.257 401 L C -0.160 176.710 176.870 0.001 0.000 0.964 401 L CA -0.148 54.685 54.840 -0.012 0.000 0.836 401 L CB 2.138 44.181 42.059 -0.026 0.000 1.384 401 L HN 0.123 nan 8.230 nan 0.000 0.410 402 S N 2.407 118.112 115.700 0.008 0.000 2.616 402 S HA 0.600 5.071 4.470 0.000 0.000 0.277 402 S C -2.168 172.447 174.600 0.025 0.000 1.234 402 S CA -1.051 57.158 58.200 0.015 0.000 1.028 402 S CB 1.204 64.413 63.200 0.015 0.000 0.988 402 S HN 0.588 nan 8.310 nan 0.000 0.522 403 P HA -0.007 nan 4.420 nan 0.000 0.216 403 P C 1.716 179.043 177.300 0.044 0.000 1.150 403 P CA 1.585 64.706 63.100 0.036 0.000 0.837 403 P CB -0.420 31.297 31.700 0.028 0.000 0.786 404 G N -0.201 108.620 108.800 0.034 0.000 2.421 404 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 404 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 404 G C 1.506 176.437 174.900 0.053 0.000 1.171 404 G CA 0.561 45.682 45.100 0.035 0.000 0.775 404 G HN 0.232 nan 8.290 nan 0.000 0.543 405 L N 0.560 121.815 121.223 0.053 0.000 2.093 405 L HA 0.025 4.365 4.340 0.000 0.000 0.208 405 L C 3.358 180.297 176.870 0.115 0.000 1.085 405 L CA 0.848 55.730 54.840 0.071 0.000 0.755 405 L CB -0.270 41.816 42.059 0.044 0.000 0.904 405 L HN 0.308 nan 8.230 nan 0.000 0.435 406 A N -0.096 122.786 122.820 0.104 0.000 1.930 406 A HA -0.101 4.219 4.320 0.000 0.000 0.217 406 A C 2.502 180.216 177.584 0.216 0.000 1.175 406 A CA 1.542 53.670 52.037 0.151 0.000 0.627 406 A CB -0.559 18.500 19.000 0.098 0.000 0.815 406 A HN 0.380 nan 8.150 nan 0.000 0.443 407 A N -0.092 122.815 122.820 0.146 0.000 1.898 407 A HA -0.129 4.191 4.320 0.000 0.000 0.216 407 A C 1.800 179.461 177.584 0.128 0.000 1.181 407 A CA 1.736 53.848 52.037 0.125 0.000 0.620 407 A CB -0.516 18.517 19.000 0.054 0.000 0.819 407 A HN 0.420 nan 8.150 nan 0.000 0.442 408 D N -0.885 119.588 120.400 0.122 0.000 2.104 408 D HA -0.153 4.487 4.640 0.000 0.000 0.194 408 D C 1.617 178.008 176.300 0.152 0.000 0.994 408 D CA 1.383 55.451 54.000 0.112 0.000 0.830 408 D CB -0.470 40.390 40.800 0.101 0.000 0.959 408 D HN 0.435 nan 8.370 nan 0.000 0.452 409 F N 1.507 121.498 119.950 0.068 0.000 2.043 409 F HA -0.206 4.321 4.527 0.000 0.000 0.297 409 F C 2.242 178.107 175.800 0.107 0.000 1.121 409 F CA 1.388 59.433 58.000 0.074 0.000 1.199 409 F CB -0.598 38.438 39.000 0.060 0.000 0.968 409 F HN -0.099 nan 8.300 nan 0.000 0.478 410 L N -0.123 121.121 121.223 0.035 0.000 2.013 410 L HA -0.284 4.056 4.340 0.000 0.000 0.212 410 L C 2.592 179.547 176.870 0.141 0.000 1.073 410 L CA 1.589 56.447 54.840 0.031 0.000 0.753 410 L CB -0.840 41.396 42.059 0.296 0.000 0.890 410 L HN 0.293 nan 8.230 nan 0.000 0.432 411 L N -0.509 120.830 121.223 0.194 0.000 2.042 411 L HA -0.255 4.085 4.340 0.000 0.000 0.210 411 L C 2.632 179.581 176.870 0.130 0.000 1.076 411 L CA 1.489 56.437 54.840 0.180 0.000 0.749 411 L CB -0.438 41.648 42.059 0.046 0.000 0.893 411 L HN 0.202 nan 8.230 nan 0.000 0.432 412 K N -0.124 120.292 120.400 0.026 0.000 2.026 412 K HA -0.136 4.184 4.320 0.000 0.000 0.208 412 K C 2.269 178.831 176.600 -0.063 0.000 1.048 412 K CA 1.325 57.606 56.287 -0.010 0.000 0.929 412 K CB -0.336 32.152 32.500 -0.021 0.000 0.713 412 K HN 0.281 nan 8.250 nan 0.000 0.439 413 A N 1.140 123.832 122.820 -0.212 0.000 1.892 413 A HA -0.221 4.099 4.320 0.000 0.000 0.218 413 A C 2.043 179.582 177.584 -0.075 0.000 1.188 413 A CA 1.491 53.389 52.037 -0.231 0.000 0.631 413 A CB -0.811 17.921 19.000 -0.448 0.000 0.822 413 A HN 0.386 nan 8.150 nan 0.000 0.447 414 F N 0.572 120.401 119.950 -0.202 0.000 2.075 414 F HA -0.167 4.360 4.527 0.000 0.000 0.297 414 F C 2.281 177.998 175.800 -0.138 0.000 1.113 414 F CA 2.257 60.063 58.000 -0.324 0.000 1.218 414 F CB -0.142 38.712 39.000 -0.244 0.000 0.984 414 F HN 0.084 nan 8.300 nan 0.000 0.472 415 K N 0.453 120.912 120.400 0.098 0.000 2.032 415 K HA -0.113 4.207 4.320 0.000 0.000 0.209 415 K C 1.413 177.987 176.600 -0.042 0.000 1.048 415 K CA 1.064 57.375 56.287 0.039 0.000 0.927 415 K CB -0.770 31.787 32.500 0.095 0.000 0.712 415 K HN 0.440 nan 8.250 nan 0.000 0.441 416 S N 0.000 115.679 115.700 -0.035 0.000 2.498 416 S HA 0.000 4.470 4.470 0.000 0.000 0.327 416 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 416 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517