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 3h4c_1_A DATA FIRST_RESID 94 DATA SEQUENCE VVLHPTMLNC MRGLHKKAVL PEPVLDRGIE LARAFVGGRR ARGQRVERQP DATA SEQUENCE DVAAACLMIA AEEAQQPLPL AEVRCLDSSL GDVELRRADI VRELHLEDSE DATA SEQUENCE RRLRDTFADN LLVKYILKLG LQVSLYLPHC KRLLTALGRV EALAGLTVAD DATA SEQUENCE RVTTALLLAR TAQTLSWEXX XXXXXXXXXX XGMEAIYANF SSKAHLEVTK DATA SEQUENCE VNKIMHLAVD VLPLIQAAFQ 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 94 V HA 0.000 nan 4.120 nan 0.000 0.244 94 V C 0.000 176.103 176.094 0.015 0.000 1.182 94 V CA 0.000 62.307 62.300 0.012 0.000 1.235 94 V CB 0.000 31.833 31.823 0.016 0.000 1.184 95 V N 5.860 125.782 119.914 0.014 0.000 2.406 95 V HA 0.442 4.561 4.120 -0.002 0.000 0.272 95 V C 0.265 176.375 176.094 0.028 0.000 1.043 95 V CA -0.311 61.997 62.300 0.013 0.000 0.915 95 V CB 1.370 33.195 31.823 0.003 0.000 0.988 95 V HN 0.655 nan 8.190 nan 0.000 0.466 96 L N 4.246 125.488 121.223 0.032 0.000 2.375 96 L HA 0.409 4.748 4.340 -0.002 0.000 0.271 96 L C 0.795 177.706 176.870 0.067 0.000 1.107 96 L CA -0.555 54.322 54.840 0.061 0.000 0.806 96 L CB 0.414 42.508 42.059 0.059 0.000 1.146 96 L HN 0.615 nan 8.230 nan 0.000 0.447 97 H N 3.598 122.679 119.070 0.017 0.000 2.928 97 H HA 0.009 4.565 4.556 0.000 0.000 0.338 97 H C -1.754 173.582 175.328 0.013 0.000 1.047 97 H CA -0.992 55.065 56.048 0.014 0.000 1.435 97 H CB 1.594 31.366 29.762 0.017 0.000 1.428 97 H HN 0.353 nan 8.280 nan 0.000 0.590 98 P HA -0.203 nan 4.420 nan 0.000 0.216 98 P C 1.552 178.874 177.300 0.037 0.000 1.154 98 P CA 2.625 65.656 63.100 -0.115 0.000 0.865 98 P CB -0.003 31.575 31.700 -0.203 0.000 0.789 99 T N -3.396 111.280 114.554 0.203 0.000 2.746 99 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 99 T C 1.777 176.553 174.700 0.126 0.000 1.039 99 T CA 1.614 63.826 62.100 0.186 0.000 1.142 99 T CB -1.118 67.887 68.868 0.228 0.000 0.866 99 T HN 0.005 nan 8.240 nan 0.000 0.444 100 M N 1.232 120.923 119.600 0.151 0.000 2.065 100 M HA 0.061 4.540 4.480 -0.002 0.000 0.259 100 M C 2.120 178.458 176.300 0.062 0.000 1.069 100 M CA 1.686 57.043 55.300 0.095 0.000 1.110 100 M CB -0.719 31.949 32.600 0.112 0.000 1.328 100 M HN 0.264 nan 8.290 nan 0.000 0.405 101 L N 0.133 121.387 121.223 0.053 0.000 2.027 101 L HA -0.232 4.107 4.340 -0.002 0.000 0.206 101 L C 2.285 179.168 176.870 0.021 0.000 1.074 101 L CA 1.255 56.111 54.840 0.026 0.000 0.745 101 L CB -0.968 41.098 42.059 0.011 0.000 0.898 101 L HN 0.415 nan 8.230 nan 0.000 0.433 102 N N -0.587 118.128 118.700 0.025 0.000 2.104 102 N HA -0.233 4.506 4.740 -0.002 0.000 0.190 102 N C 1.884 177.409 175.510 0.026 0.000 1.024 102 N CA 1.647 54.710 53.050 0.022 0.000 0.853 102 N CB -0.863 37.637 38.487 0.022 0.000 1.008 102 N HN 0.415 nan 8.380 nan 0.000 0.424 103 C N 1.164 120.484 119.300 0.032 0.000 2.432 103 C HA 0.026 4.485 4.460 -0.002 0.000 0.277 103 C C 2.746 177.754 174.990 0.030 0.000 1.249 103 C CA 0.567 59.602 59.018 0.029 0.000 1.725 103 C CB -1.076 26.682 27.740 0.030 0.000 2.028 103 C HN 0.432 nan 8.230 nan 0.000 0.477 104 M N 0.105 119.724 119.600 0.031 0.000 2.117 104 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 104 M C 2.552 178.882 176.300 0.051 0.000 1.065 104 M CA 1.772 57.093 55.300 0.035 0.000 1.114 104 M CB -0.398 32.213 32.600 0.019 0.000 1.361 104 M HN 0.419 nan 8.290 nan 0.000 0.408 105 R N -0.529 119.991 120.500 0.033 0.000 2.073 105 R HA -0.086 4.254 4.340 -0.002 0.000 0.234 105 R C 2.301 178.645 176.300 0.073 0.000 1.134 105 R CA 1.423 57.550 56.100 0.044 0.000 0.952 105 R CB -0.915 29.396 30.300 0.018 0.000 0.850 105 R HN 0.538 nan 8.270 nan 0.000 0.433 106 G N 1.463 110.289 108.800 0.043 0.000 2.421 106 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 106 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 106 G C 1.353 176.264 174.900 0.019 0.000 1.171 106 G CA 0.418 45.534 45.100 0.026 0.000 0.775 106 G HN 0.165 nan 8.290 nan 0.000 0.543 107 L N -0.035 121.204 121.223 0.028 0.000 2.056 107 L HA -0.021 4.318 4.340 -0.002 0.000 0.207 107 L C 2.482 179.362 176.870 0.016 0.000 1.078 107 L CA 2.239 57.086 54.840 0.011 0.000 0.749 107 L CB -0.713 41.359 42.059 0.021 0.000 0.901 107 L HN 0.437 nan 8.230 nan 0.000 0.433 108 H N -0.012 119.045 119.070 -0.022 0.000 2.353 108 H HA -0.219 4.336 4.556 -0.002 0.000 0.300 108 H C 2.211 177.523 175.328 -0.027 0.000 1.090 108 H CA 2.107 58.144 56.048 -0.018 0.000 1.327 108 H CB 0.227 29.984 29.762 -0.008 0.000 1.383 108 H HN 0.408 nan 8.280 nan 0.000 0.508 109 K N 0.881 121.296 120.400 0.024 0.000 2.002 109 K HA -0.136 4.183 4.320 -0.002 0.000 0.209 109 K C 2.327 178.855 176.600 -0.120 0.000 1.048 109 K CA 1.619 57.887 56.287 -0.033 0.000 0.930 109 K CB 0.076 32.590 32.500 0.024 0.000 0.714 109 K HN 0.199 nan 8.250 nan 0.000 0.438 110 K N -0.185 120.142 120.400 -0.121 0.000 2.209 110 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 110 K C 1.837 178.239 176.600 -0.330 0.000 1.048 110 K CA 1.063 57.233 56.287 -0.195 0.000 0.940 110 K CB -0.002 32.398 32.500 -0.167 0.000 0.729 110 K HN 0.217 nan 8.250 nan 0.000 0.451 111 A N 0.711 123.379 122.820 -0.254 0.000 2.167 111 A HA 0.037 4.356 4.320 -0.002 0.000 0.214 111 A C 0.928 178.422 177.584 -0.149 0.000 1.151 111 A CA 0.471 52.378 52.037 -0.218 0.000 0.735 111 A CB -0.069 18.853 19.000 -0.131 0.000 0.802 111 A HN 0.059 nan 8.150 nan 0.000 0.467 112 V N -1.445 118.353 119.914 -0.194 0.000 5.117 112 V HA -0.232 3.887 4.120 -0.002 0.000 0.285 112 V C 0.319 176.314 176.094 -0.166 0.000 0.490 112 V CA 0.942 63.162 62.300 -0.134 0.000 0.728 112 V CB -2.607 29.209 31.823 -0.012 0.000 0.597 112 V HN 0.503 nan 8.190 nan 0.000 1.265 113 L N 0.991 122.002 121.223 -0.352 0.000 2.418 113 L HA 0.479 4.818 4.340 -0.002 0.000 0.265 113 L C -1.505 175.266 176.870 -0.165 0.000 1.143 113 L CA -1.669 53.002 54.840 -0.283 0.000 0.809 113 L CB 0.747 42.620 42.059 -0.310 0.000 1.124 113 L HN 0.060 nan 8.230 nan 0.000 0.456 114 P HA 0.017 nan 4.420 nan 0.000 0.271 114 P C 0.152 177.615 177.300 0.272 0.000 1.216 114 P CA -0.191 62.977 63.100 0.114 0.000 0.776 114 P CB 0.767 32.511 31.700 0.073 0.000 0.881 115 E N 5.132 125.449 120.200 0.195 0.000 2.086 115 E HA -0.220 4.129 4.350 -0.002 0.000 0.205 115 E C -0.845 175.772 176.600 0.028 0.000 1.027 115 E CA 2.568 59.035 56.400 0.112 0.000 0.830 115 E CB -1.892 27.842 29.700 0.057 0.000 0.751 115 E HN 0.428 nan 8.360 nan 0.000 0.456 116 P HA -0.092 nan 4.420 nan 0.000 0.228 116 P C 1.112 178.422 177.300 0.016 0.000 1.151 116 P CA 0.695 63.804 63.100 0.014 0.000 0.770 116 P CB 0.107 31.820 31.700 0.022 0.000 0.786 117 V N -0.429 119.521 119.914 0.061 0.000 2.379 117 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 117 V C 2.301 178.399 176.094 0.006 0.000 1.044 117 V CA 1.368 63.714 62.300 0.078 0.000 1.036 117 V CB -1.110 30.811 31.823 0.164 0.000 0.664 117 V HN 0.084 nan 8.190 nan 0.000 0.453 118 L N 0.608 121.724 121.223 -0.179 0.000 2.012 118 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 118 L C 2.116 178.890 176.870 -0.160 0.000 1.073 118 L CA 2.133 56.757 54.840 -0.361 0.000 0.748 118 L CB -0.981 40.589 42.059 -0.814 0.000 0.891 118 L HN 0.302 nan 8.230 nan 0.000 0.431 119 D N -0.639 119.691 120.400 -0.116 0.000 2.123 119 D HA -0.227 4.412 4.640 -0.002 0.000 0.196 119 D C 2.282 178.564 176.300 -0.031 0.000 0.992 119 D CA 1.291 55.255 54.000 -0.060 0.000 0.833 119 D CB -0.160 40.616 40.800 -0.040 0.000 0.954 119 D HN 0.213 nan 8.370 nan 0.000 0.455 120 R N 0.953 121.442 120.500 -0.019 0.000 2.075 120 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 120 R C 2.199 178.499 176.300 0.000 0.000 1.126 120 R CA 1.834 57.934 56.100 -0.001 0.000 0.963 120 R CB -1.066 29.241 30.300 0.010 0.000 0.858 120 R HN 0.187 nan 8.270 nan 0.000 0.435 121 G N 0.986 109.782 108.800 -0.007 0.000 2.440 121 G HA2 -0.192 3.768 3.960 -0.002 0.000 0.218 121 G HA3 -0.192 3.768 3.960 -0.002 0.000 0.218 121 G C 1.289 176.188 174.900 -0.003 0.000 1.154 121 G CA 0.946 46.044 45.100 -0.004 0.000 0.767 121 G HN 0.255 nan 8.290 nan 0.000 0.552 122 I N 1.096 121.658 120.570 -0.014 0.000 2.179 122 I HA -0.113 4.056 4.170 -0.002 0.000 0.242 122 I C 2.469 178.595 176.117 0.015 0.000 1.088 122 I CA 1.292 62.590 61.300 -0.002 0.000 1.357 122 I CB -1.245 36.745 38.000 -0.017 0.000 1.051 122 I HN 0.382 nan 8.210 nan 0.000 0.409 123 E N 1.265 121.472 120.200 0.012 0.000 2.058 123 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 123 E C 2.453 179.077 176.600 0.039 0.000 0.997 123 E CA 1.205 57.619 56.400 0.023 0.000 0.801 123 E CB -0.042 29.668 29.700 0.017 0.000 0.746 123 E HN 0.419 nan 8.360 nan 0.000 0.450 124 L N 0.268 121.513 121.223 0.036 0.000 2.083 124 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 124 L C 2.634 179.556 176.870 0.087 0.000 1.083 124 L CA 1.080 55.950 54.840 0.050 0.000 0.752 124 L CB -0.367 41.703 42.059 0.019 0.000 0.899 124 L HN 0.229 nan 8.230 nan 0.000 0.433 125 A N -0.149 122.715 122.820 0.074 0.000 1.898 125 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 125 A C 2.377 180.047 177.584 0.143 0.000 1.181 125 A CA 1.210 53.319 52.037 0.119 0.000 0.620 125 A CB -0.401 18.645 19.000 0.077 0.000 0.819 125 A HN 0.290 nan 8.150 nan 0.000 0.442 126 R N -0.538 120.016 120.500 0.089 0.000 2.081 126 R HA -0.093 4.247 4.340 -0.002 0.000 0.235 126 R C 2.472 178.815 176.300 0.073 0.000 1.131 126 R CA 1.230 57.371 56.100 0.069 0.000 0.960 126 R CB -0.447 29.879 30.300 0.043 0.000 0.856 126 R HN 0.519 nan 8.270 nan 0.000 0.436 127 A N 0.763 123.636 122.820 0.089 0.000 1.898 127 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 127 A C 1.940 179.594 177.584 0.117 0.000 1.181 127 A CA 1.001 53.091 52.037 0.089 0.000 0.620 127 A CB -0.568 18.487 19.000 0.091 0.000 0.819 127 A HN 0.351 nan 8.150 nan 0.000 0.442 128 F N 0.585 120.543 119.950 0.013 0.000 2.113 128 F HA -0.121 4.404 4.527 -0.002 0.000 0.297 128 F C 2.222 178.027 175.800 0.008 0.000 1.103 128 F CA 1.958 59.963 58.000 0.008 0.000 1.248 128 F CB -0.348 38.654 39.000 0.004 0.000 0.999 128 F HN 0.018 nan 8.300 nan 0.000 0.475 129 V N 0.504 120.430 119.914 0.020 0.000 2.343 129 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 129 V C 2.749 178.780 176.094 -0.105 0.000 1.051 129 V CA 1.971 64.224 62.300 -0.079 0.000 1.036 129 V CB -1.576 30.282 31.823 0.058 0.000 0.654 129 V HN 0.562 nan 8.190 nan 0.000 0.451 130 G N -0.127 108.648 108.800 -0.043 0.000 2.422 130 G HA2 -0.163 3.797 3.960 -0.002 0.000 0.218 130 G HA3 -0.163 3.797 3.960 -0.002 0.000 0.218 130 G C 1.616 176.477 174.900 -0.065 0.000 1.146 130 G CA 0.973 46.050 45.100 -0.037 0.000 0.769 130 G HN 0.582 nan 8.290 nan 0.000 0.547 131 G N 0.722 109.468 108.800 -0.090 0.000 2.433 131 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 131 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 131 G C 1.956 176.762 174.900 -0.157 0.000 1.186 131 G CA 0.745 45.782 45.100 -0.105 0.000 0.779 131 G HN 0.317 nan 8.290 nan 0.000 0.543 132 R N 0.324 120.657 120.500 -0.278 0.000 2.073 132 R HA 0.006 4.345 4.340 -0.002 0.000 0.234 132 R C 2.686 178.896 176.300 -0.149 0.000 1.134 132 R CA 1.016 56.956 56.100 -0.266 0.000 0.952 132 R CB -0.621 29.436 30.300 -0.404 0.000 0.850 132 R HN 0.344 nan 8.270 nan 0.000 0.433 133 R N 0.456 120.883 120.500 -0.122 0.000 2.091 133 R HA -0.077 4.262 4.340 -0.002 0.000 0.238 133 R C 2.286 178.553 176.300 -0.054 0.000 1.136 133 R CA 1.523 57.580 56.100 -0.071 0.000 0.959 133 R CB -0.428 29.843 30.300 -0.049 0.000 0.856 133 R HN 0.219 nan 8.270 nan 0.000 0.437 134 A N 0.860 123.648 122.820 -0.053 0.000 2.067 134 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 134 A C 1.734 179.297 177.584 -0.036 0.000 1.158 134 A CA 1.084 53.099 52.037 -0.037 0.000 0.661 134 A CB -0.144 18.838 19.000 -0.030 0.000 0.801 134 A HN 0.225 nan 8.150 nan 0.000 0.452 135 R N -1.564 118.906 120.500 -0.049 0.000 2.393 135 R HA 0.255 4.594 4.340 -0.002 0.000 0.244 135 R C 1.016 177.291 176.300 -0.041 0.000 0.920 135 R CA 0.430 56.505 56.100 -0.042 0.000 1.076 135 R CB 0.148 30.420 30.300 -0.046 0.000 1.119 135 R HN 0.581 nan 8.270 nan 0.000 0.524 136 G N 1.811 110.585 108.800 -0.044 0.000 2.198 136 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.260 136 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.260 136 G C -0.167 174.707 174.900 -0.043 0.000 1.025 136 G CA 0.104 45.181 45.100 -0.038 0.000 0.769 136 G HN 0.354 nan 8.290 nan 0.000 0.507 137 Q N -0.542 119.221 119.800 -0.062 0.000 2.257 137 Q HA 0.405 4.744 4.340 -0.002 0.000 0.255 137 Q C 0.780 176.738 176.000 -0.070 0.000 0.920 137 Q CA -0.749 55.014 55.803 -0.067 0.000 0.927 137 Q CB 1.269 29.951 28.738 -0.093 0.000 1.229 137 Q HN 0.373 nan 8.270 nan 0.000 0.433 138 R N 1.592 122.064 120.500 -0.047 0.000 2.537 138 R HA 0.109 4.448 4.340 -0.002 0.000 0.280 138 R C -0.910 175.367 176.300 -0.038 0.000 1.058 138 R CA -0.036 56.041 56.100 -0.038 0.000 1.057 138 R CB 0.514 30.800 30.300 -0.023 0.000 0.973 138 R HN 0.373 nan 8.270 nan 0.000 0.438 139 V N 5.193 125.088 119.914 -0.031 0.000 2.320 139 V HA 0.137 4.256 4.120 -0.002 0.000 0.265 139 V C -0.110 175.998 176.094 0.023 0.000 1.048 139 V CA -0.317 61.989 62.300 0.010 0.000 0.865 139 V CB 0.947 32.779 31.823 0.016 0.000 1.043 139 V HN 0.774 nan 8.190 nan 0.000 0.474 140 E N 4.061 124.288 120.200 0.045 0.000 2.319 140 E HA 0.529 4.878 4.350 -0.002 0.000 0.268 140 E C 0.027 176.646 176.600 0.032 0.000 1.050 140 E CA -0.793 55.623 56.400 0.025 0.000 0.878 140 E CB 0.480 30.194 29.700 0.024 0.000 1.066 140 E HN 0.318 nan 8.360 nan 0.000 0.406 141 R N 2.206 122.711 120.500 0.007 0.000 3.127 141 R HA -0.239 4.100 4.340 -0.002 0.000 0.247 141 R C 0.336 176.644 176.300 0.013 0.000 0.896 141 R CA 0.389 56.492 56.100 0.004 0.000 0.624 141 R CB -1.675 28.628 30.300 0.006 0.000 1.154 141 R HN 0.789 nan 8.270 nan 0.000 0.474 142 Q N -0.320 119.483 119.800 0.005 0.000 2.135 142 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 142 Q C -0.750 175.265 176.000 0.025 0.000 0.981 142 Q CA 1.652 57.468 55.803 0.022 0.000 0.856 142 Q CB -0.213 28.526 28.738 0.002 0.000 0.902 142 Q HN 0.401 nan 8.270 nan 0.000 0.425 143 P HA -0.123 nan 4.420 nan 0.000 0.218 143 P C 0.499 177.802 177.300 0.005 0.000 1.149 143 P CA 1.237 64.347 63.100 0.016 0.000 0.817 143 P CB -0.035 31.673 31.700 0.013 0.000 0.785 144 D N -0.982 119.417 120.400 -0.002 0.000 2.149 144 D HA -0.077 4.562 4.640 -0.002 0.000 0.201 144 D C 2.034 178.311 176.300 -0.037 0.000 0.972 144 D CA 0.848 54.839 54.000 -0.016 0.000 0.835 144 D CB -0.803 39.988 40.800 -0.015 0.000 0.966 144 D HN -0.015 nan 8.370 nan 0.000 0.476 145 V N 1.638 121.532 119.914 -0.034 0.000 2.343 145 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 145 V C 2.560 178.615 176.094 -0.066 0.000 1.051 145 V CA 1.766 64.018 62.300 -0.081 0.000 1.036 145 V CB -0.793 31.029 31.823 -0.002 0.000 0.654 145 V HN 0.175 nan 8.190 nan 0.000 0.451 146 A N 0.152 122.963 122.820 -0.014 0.000 1.865 146 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 146 A C 2.466 180.045 177.584 -0.009 0.000 1.191 146 A CA 2.277 54.313 52.037 -0.001 0.000 0.623 146 A CB -0.957 18.054 19.000 0.020 0.000 0.826 146 A HN 0.578 nan 8.150 nan 0.000 0.444 147 A N -0.210 122.604 122.820 -0.009 0.000 1.908 147 A HA 0.088 4.407 4.320 -0.002 0.000 0.218 147 A C 2.521 180.093 177.584 -0.019 0.000 1.181 147 A CA 2.422 54.456 52.037 -0.005 0.000 0.627 147 A CB -1.078 17.920 19.000 -0.004 0.000 0.818 147 A HN 1.136 nan 8.150 nan 0.000 0.445 148 A N -1.139 121.650 122.820 -0.051 0.000 1.902 148 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 148 A C 2.320 179.859 177.584 -0.075 0.000 1.181 148 A CA 1.644 53.636 52.037 -0.076 0.000 0.623 148 A CB -1.268 17.655 19.000 -0.129 0.000 0.818 148 A HN 0.607 nan 8.150 nan 0.000 0.443 149 C N -1.398 117.853 119.300 -0.082 0.000 2.432 149 C HA -0.079 4.380 4.460 -0.002 0.000 0.277 149 C C 2.520 177.501 174.990 -0.015 0.000 1.249 149 C CA 1.156 60.140 59.018 -0.057 0.000 1.725 149 C CB -1.412 26.301 27.740 -0.045 0.000 2.028 149 C HN 0.650 nan 8.230 nan 0.000 0.477 150 L N 0.376 121.601 121.223 0.002 0.000 2.042 150 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 150 L C 2.398 179.292 176.870 0.040 0.000 1.076 150 L CA 1.941 56.802 54.840 0.035 0.000 0.749 150 L CB -0.573 41.518 42.059 0.054 0.000 0.893 150 L HN 0.327 nan 8.230 nan 0.000 0.432 151 M N -1.483 118.133 119.600 0.026 0.000 2.132 151 M HA -0.212 4.267 4.480 -0.002 0.000 0.263 151 M C 2.195 178.519 176.300 0.040 0.000 1.065 151 M CA 1.805 57.129 55.300 0.040 0.000 1.122 151 M CB -0.400 32.218 32.600 0.030 0.000 1.365 151 M HN 0.206 nan 8.290 nan 0.000 0.411 152 I N 0.231 120.809 120.570 0.013 0.000 2.163 152 I HA -0.282 3.887 4.170 -0.002 0.000 0.243 152 I C 2.756 178.890 176.117 0.027 0.000 1.085 152 I CA 1.347 62.654 61.300 0.012 0.000 1.347 152 I CB -0.653 37.340 38.000 -0.012 0.000 1.044 152 I HN 0.265 nan 8.210 nan 0.000 0.408 153 A N 0.773 123.609 122.820 0.026 0.000 1.883 153 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 153 A C 2.541 180.152 177.584 0.045 0.000 1.186 153 A CA 2.137 54.194 52.037 0.034 0.000 0.624 153 A CB -0.984 18.037 19.000 0.034 0.000 0.822 153 A HN 0.451 nan 8.150 nan 0.000 0.444 154 A N -0.475 122.378 122.820 0.054 0.000 1.933 154 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 154 A C 1.934 179.546 177.584 0.045 0.000 1.175 154 A CA 1.655 53.724 52.037 0.053 0.000 0.628 154 A CB -0.491 18.543 19.000 0.056 0.000 0.814 154 A HN 0.657 nan 8.150 nan 0.000 0.444 155 E N -0.390 119.848 120.200 0.063 0.000 2.107 155 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 155 E C 1.941 178.572 176.600 0.050 0.000 0.982 155 E CA 1.053 57.499 56.400 0.077 0.000 0.809 155 E CB -0.152 29.625 29.700 0.128 0.000 0.756 155 E HN 0.718 nan 8.360 nan 0.000 0.459 156 E N 0.493 120.719 120.200 0.042 0.000 2.118 156 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 156 E C 1.635 178.250 176.600 0.025 0.000 0.992 156 E CA 0.967 57.386 56.400 0.032 0.000 0.804 156 E CB -0.031 29.686 29.700 0.028 0.000 0.741 156 E HN 0.153 nan 8.360 nan 0.000 0.458 157 A N 0.460 123.295 122.820 0.025 0.000 2.278 157 A HA -0.031 4.288 4.320 -0.002 0.000 0.212 157 A C 0.308 177.897 177.584 0.008 0.000 1.213 157 A CA -0.014 52.035 52.037 0.019 0.000 0.840 157 A CB -0.103 18.913 19.000 0.026 0.000 0.866 157 A HN 0.210 nan 8.150 nan 0.000 0.489 158 Q N -0.845 118.957 119.800 0.004 0.000 2.481 158 Q HA -0.186 4.153 4.340 -0.002 0.000 0.272 158 Q C -0.772 175.203 176.000 -0.041 0.000 1.157 158 Q CA 0.861 56.653 55.803 -0.018 0.000 0.935 158 Q CB -1.543 27.185 28.738 -0.017 0.000 1.338 158 Q HN 0.752 nan 8.270 nan 0.000 0.494 159 Q N -0.366 119.415 119.800 -0.031 0.000 2.773 159 Q HA 0.288 4.627 4.340 -0.002 0.000 0.373 159 Q C -2.477 173.493 176.000 -0.049 0.000 0.940 159 Q CA -1.463 54.314 55.803 -0.043 0.000 1.015 159 Q CB 1.136 29.866 28.738 -0.013 0.000 1.349 159 Q HN 0.215 nan 8.270 nan 0.000 0.413 160 P HA 0.021 nan 4.420 nan 0.000 0.269 160 P C -0.442 176.835 177.300 -0.037 0.000 1.209 160 P CA -0.378 62.676 63.100 -0.077 0.000 0.776 160 P CB 0.578 32.082 31.700 -0.327 0.000 0.876 161 L N 4.808 126.077 121.223 0.077 0.000 2.384 161 L HA 0.478 4.817 4.340 -0.002 0.000 0.261 161 L C -2.496 174.473 176.870 0.164 0.000 1.024 161 L CA -2.534 52.361 54.840 0.091 0.000 0.899 161 L CB 0.883 42.986 42.059 0.072 0.000 1.243 161 L HN 0.201 nan 8.230 nan 0.000 0.449 162 P HA 0.012 nan 4.420 nan 0.000 0.272 162 P C 0.799 178.195 177.300 0.160 0.000 1.240 162 P CA -0.474 62.795 63.100 0.281 0.000 0.791 162 P CB 1.080 32.962 31.700 0.303 0.000 0.978 163 L N 2.279 123.573 121.223 0.118 0.000 2.083 163 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 163 L C 2.407 179.318 176.870 0.068 0.000 1.083 163 L CA 2.288 57.167 54.840 0.065 0.000 0.752 163 L CB -1.774 40.302 42.059 0.028 0.000 0.899 163 L HN 0.490 nan 8.230 nan 0.000 0.433 164 A N -0.883 121.990 122.820 0.089 0.000 1.940 164 A HA -0.283 4.036 4.320 -0.002 0.000 0.219 164 A C 2.335 179.964 177.584 0.075 0.000 1.176 164 A CA 1.866 53.951 52.037 0.079 0.000 0.631 164 A CB -0.671 18.387 19.000 0.097 0.000 0.814 164 A HN 0.622 nan 8.150 nan 0.000 0.446 165 E N -0.204 120.055 120.200 0.097 0.000 2.047 165 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 165 E C 1.889 178.525 176.600 0.060 0.000 0.987 165 E CA 1.418 57.874 56.400 0.094 0.000 0.799 165 E CB -0.150 29.630 29.700 0.133 0.000 0.752 165 E HN 0.316 nan 8.360 nan 0.000 0.449 166 V N 1.542 121.488 119.914 0.053 0.000 2.282 166 V HA -0.294 3.825 4.120 -0.002 0.000 0.249 166 V C 2.480 178.585 176.094 0.019 0.000 1.057 166 V CA 2.197 64.515 62.300 0.029 0.000 1.032 166 V CB -0.609 31.231 31.823 0.029 0.000 0.645 166 V HN 0.288 nan 8.190 nan 0.000 0.447 167 R N -0.920 119.595 120.500 0.025 0.000 2.115 167 R HA -0.149 4.190 4.340 -0.002 0.000 0.230 167 R C 2.375 178.685 176.300 0.016 0.000 1.111 167 R CA 1.619 57.730 56.100 0.019 0.000 0.976 167 R CB -0.863 29.450 30.300 0.022 0.000 0.870 167 R HN 0.607 nan 8.270 nan 0.000 0.445 168 C N 0.684 119.997 119.300 0.022 0.000 2.475 168 C HA 0.076 4.535 4.460 -0.002 0.000 0.279 168 C C 2.483 177.475 174.990 0.004 0.000 1.322 168 C CA 0.277 59.307 59.018 0.019 0.000 1.734 168 C CB -0.860 26.899 27.740 0.032 0.000 2.005 168 C HN 0.404 nan 8.230 nan 0.000 0.495 169 L N -0.000 121.218 121.223 -0.008 0.000 2.156 169 L HA 0.075 4.414 4.340 -0.002 0.000 0.208 169 L C 0.336 177.190 176.870 -0.027 0.000 1.095 169 L CA 1.321 56.136 54.840 -0.041 0.000 0.770 169 L CB -0.259 41.756 42.059 -0.074 0.000 0.914 169 L HN 0.384 nan 8.230 nan 0.000 0.439 170 D N -1.550 118.843 120.400 -0.012 0.000 2.386 170 D HA 0.101 4.740 4.640 -0.002 0.000 0.247 170 D C 0.248 176.548 176.300 0.000 0.000 1.336 170 D CA -0.047 53.950 54.000 -0.006 0.000 0.976 170 D CB 1.725 42.522 40.800 -0.004 0.000 1.257 170 D HN -0.290 nan 8.370 nan 0.000 0.570 171 S N 1.285 116.986 115.700 0.001 0.000 2.555 171 S HA -0.088 4.381 4.470 -0.002 0.000 0.230 171 S C 1.729 176.332 174.600 0.004 0.000 0.978 171 S CA 1.198 59.400 58.200 0.004 0.000 0.934 171 S CB 0.131 63.334 63.200 0.004 0.000 0.766 171 S HN 0.551 nan 8.310 nan 0.000 0.533 172 S N 0.310 116.012 115.700 0.003 0.000 2.501 172 S HA 0.250 4.719 4.470 -0.002 0.000 0.220 172 S C 0.520 175.122 174.600 0.003 0.000 0.997 172 S CA -0.292 57.910 58.200 0.004 0.000 0.919 172 S CB -0.385 62.818 63.200 0.004 0.000 0.778 172 S HN 0.374 nan 8.310 nan 0.000 0.523 173 L N 2.090 123.314 121.223 0.003 0.000 2.453 173 L HA 0.420 4.759 4.340 -0.002 0.000 0.272 173 L C 1.482 178.352 176.870 0.001 0.000 1.182 173 L CA -0.147 54.694 54.840 0.002 0.000 0.858 173 L CB 0.328 42.388 42.059 0.002 0.000 1.120 173 L HN 0.353 nan 8.230 nan 0.000 0.474 174 G N 0.855 109.654 108.800 -0.002 0.000 3.329 174 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.180 174 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.180 174 G C -0.383 174.513 174.900 -0.006 0.000 1.640 174 G CA -0.235 44.864 45.100 -0.003 0.000 1.018 174 G HN 0.578 nan 8.290 nan 0.000 0.581 175 D N 0.517 120.912 120.400 -0.008 0.000 2.545 175 D HA 0.212 4.851 4.640 -0.002 0.000 0.227 175 D C 1.735 178.022 176.300 -0.022 0.000 1.150 175 D CA -0.219 53.773 54.000 -0.013 0.000 1.046 175 D CB 0.452 41.245 40.800 -0.011 0.000 1.098 175 D HN -0.076 nan 8.370 nan 0.000 0.502 176 V N 2.654 122.554 119.914 -0.024 0.000 2.427 176 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 176 V C 2.296 178.361 176.094 -0.050 0.000 1.051 176 V CA 1.357 63.636 62.300 -0.035 0.000 1.048 176 V CB -0.320 31.488 31.823 -0.025 0.000 0.666 176 V HN 0.479 nan 8.190 nan 0.000 0.456 177 E N -0.171 120.002 120.200 -0.044 0.000 2.118 177 E HA -0.268 4.081 4.350 -0.002 0.000 0.195 177 E C 2.148 178.715 176.600 -0.055 0.000 0.992 177 E CA 1.476 57.843 56.400 -0.054 0.000 0.804 177 E CB -0.214 29.456 29.700 -0.049 0.000 0.741 177 E HN 0.439 nan 8.360 nan 0.000 0.458 178 L N 1.247 122.444 121.223 -0.043 0.000 2.017 178 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 178 L C 2.087 178.927 176.870 -0.051 0.000 1.073 178 L CA 1.697 56.515 54.840 -0.036 0.000 0.745 178 L CB -0.181 41.866 42.059 -0.020 0.000 0.894 178 L HN -0.067 nan 8.230 nan 0.000 0.432 179 R N -0.274 120.185 120.500 -0.069 0.000 2.096 179 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 179 R C 2.362 178.545 176.300 -0.195 0.000 1.127 179 R CA 1.371 57.396 56.100 -0.126 0.000 0.968 179 R CB -1.017 29.205 30.300 -0.129 0.000 0.861 179 R HN 0.463 nan 8.270 nan 0.000 0.440 180 R N 0.587 121.000 120.500 -0.144 0.000 2.073 180 R HA -0.077 4.262 4.340 -0.002 0.000 0.234 180 R C 2.034 178.261 176.300 -0.121 0.000 1.134 180 R CA 1.600 57.615 56.100 -0.141 0.000 0.952 180 R CB -0.215 30.024 30.300 -0.102 0.000 0.850 180 R HN 0.207 nan 8.270 nan 0.000 0.433 181 A N 1.302 124.069 122.820 -0.088 0.000 1.908 181 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 181 A C 1.647 179.201 177.584 -0.051 0.000 1.181 181 A CA 1.933 53.932 52.037 -0.063 0.000 0.627 181 A CB -0.523 18.450 19.000 -0.046 0.000 0.818 181 A HN 0.387 nan 8.150 nan 0.000 0.445 182 D N 0.056 120.427 120.400 -0.048 0.000 2.123 182 D HA -0.134 4.505 4.640 -0.002 0.000 0.196 182 D C 1.833 178.160 176.300 0.045 0.000 0.992 182 D CA 1.344 55.363 54.000 0.032 0.000 0.833 182 D CB -0.380 40.480 40.800 0.102 0.000 0.954 182 D HN 0.543 nan 8.370 nan 0.000 0.455 183 I N 0.388 120.832 120.570 -0.210 0.000 2.179 183 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 183 I C 2.486 178.580 176.117 -0.039 0.000 1.088 183 I CA 0.567 61.727 61.300 -0.233 0.000 1.357 183 I CB -0.229 37.509 38.000 -0.437 0.000 1.051 183 I HN -0.125 nan 8.210 nan 0.000 0.409 184 V N 0.864 120.740 119.914 -0.064 0.000 2.287 184 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 184 V C 2.652 178.720 176.094 -0.044 0.000 1.053 184 V CA 2.162 64.440 62.300 -0.038 0.000 1.027 184 V CB -0.812 30.985 31.823 -0.043 0.000 0.646 184 V HN 0.422 nan 8.190 nan 0.000 0.447 185 R N -0.090 120.377 120.500 -0.055 0.000 2.073 185 R HA -0.182 4.157 4.340 -0.002 0.000 0.234 185 R C 2.278 178.447 176.300 -0.220 0.000 1.134 185 R CA 2.026 58.058 56.100 -0.114 0.000 0.952 185 R CB -0.171 30.088 30.300 -0.069 0.000 0.850 185 R HN 0.617 nan 8.270 nan 0.000 0.433 186 E N 0.008 120.169 120.200 -0.064 0.000 2.216 186 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 186 E C 1.588 178.182 176.600 -0.010 0.000 0.988 186 E CA 0.656 57.027 56.400 -0.049 0.000 0.834 186 E CB 0.195 29.960 29.700 0.108 0.000 0.772 186 E HN 0.364 nan 8.360 nan 0.000 0.479 187 L N 0.155 121.411 121.223 0.055 0.000 2.607 187 L HA 0.113 4.452 4.340 -0.002 0.000 0.228 187 L C -0.157 176.827 176.870 0.189 0.000 1.123 187 L CA -0.052 54.872 54.840 0.139 0.000 0.890 187 L CB -0.239 41.898 42.059 0.130 0.000 1.103 187 L HN 0.268 nan 8.230 nan 0.000 0.468 188 H N -0.005 119.092 119.070 0.044 0.000 2.756 188 H HA -0.130 4.425 4.556 -0.002 0.000 0.315 188 H C 0.637 175.978 175.328 0.022 0.000 1.210 188 H CA 0.364 56.429 56.048 0.029 0.000 1.150 188 H CB -1.671 28.105 29.762 0.024 0.000 1.463 188 H HN 0.375 nan 8.280 nan 0.000 0.427 189 L N 0.138 121.407 121.223 0.077 0.000 2.728 189 L HA 0.055 4.394 4.340 -0.002 0.000 0.235 189 L C 1.675 178.565 176.870 0.032 0.000 1.197 189 L CA -0.021 54.851 54.840 0.053 0.000 0.992 189 L CB 0.179 42.258 42.059 0.033 0.000 1.263 189 L HN 0.106 nan 8.230 nan 0.000 0.484 190 E N 0.514 120.735 120.200 0.035 0.000 2.085 190 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 190 E C 1.514 178.126 176.600 0.019 0.000 0.994 190 E CA 1.437 57.849 56.400 0.019 0.000 0.801 190 E CB 0.051 29.765 29.700 0.022 0.000 0.743 190 E HN 0.381 nan 8.360 nan 0.000 0.453 191 D N -0.497 119.919 120.400 0.028 0.000 2.144 191 D HA -0.106 4.533 4.640 -0.002 0.000 0.200 191 D C 1.964 178.277 176.300 0.020 0.000 0.978 191 D CA 1.029 55.043 54.000 0.023 0.000 0.833 191 D CB -0.331 40.484 40.800 0.025 0.000 0.961 191 D HN 0.053 nan 8.370 nan 0.000 0.470 192 S N 0.346 116.060 115.700 0.023 0.000 2.368 192 S HA -0.189 4.280 4.470 -0.002 0.000 0.224 192 S C 1.851 176.462 174.600 0.017 0.000 1.029 192 S CA 1.364 59.577 58.200 0.021 0.000 0.988 192 S CB 0.018 63.232 63.200 0.024 0.000 0.838 192 S HN 0.070 nan 8.310 nan 0.000 0.462 193 E N 1.280 121.487 120.200 0.011 0.000 2.110 193 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 193 E C 2.175 178.774 176.600 -0.001 0.000 0.988 193 E CA 1.205 57.605 56.400 -0.000 0.000 0.804 193 E CB -0.260 29.432 29.700 -0.012 0.000 0.745 193 E HN 0.508 nan 8.360 nan 0.000 0.458 194 R N -0.216 120.286 120.500 0.003 0.000 2.092 194 R HA -0.029 4.310 4.340 -0.002 0.000 0.231 194 R C 2.330 178.638 176.300 0.013 0.000 1.119 194 R CA 1.346 57.448 56.100 0.004 0.000 0.970 194 R CB 0.001 30.304 30.300 0.006 0.000 0.864 194 R HN 0.098 nan 8.270 nan 0.000 0.440 195 R N 0.149 120.660 120.500 0.018 0.000 2.075 195 R HA -0.072 4.267 4.340 -0.002 0.000 0.232 195 R C 2.379 178.701 176.300 0.037 0.000 1.126 195 R CA 1.365 57.480 56.100 0.025 0.000 0.963 195 R CB -0.363 29.951 30.300 0.023 0.000 0.858 195 R HN 0.249 nan 8.270 nan 0.000 0.435 196 L N 0.305 121.551 121.223 0.039 0.000 2.012 196 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 196 L C 2.604 179.529 176.870 0.091 0.000 1.073 196 L CA 1.547 56.426 54.840 0.065 0.000 0.748 196 L CB -0.526 41.566 42.059 0.056 0.000 0.891 196 L HN 0.185 nan 8.230 nan 0.000 0.431 197 R N -0.027 120.497 120.500 0.040 0.000 2.096 197 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 197 R C 1.792 178.133 176.300 0.070 0.000 1.127 197 R CA 1.459 57.572 56.100 0.021 0.000 0.968 197 R CB -0.329 29.954 30.300 -0.029 0.000 0.861 197 R HN 0.395 nan 8.270 nan 0.000 0.440 198 D N -0.719 119.715 120.400 0.057 0.000 2.269 198 D HA -0.076 4.563 4.640 -0.002 0.000 0.208 198 D C 1.623 177.964 176.300 0.069 0.000 0.963 198 D CA 1.494 55.527 54.000 0.054 0.000 0.864 198 D CB 0.098 40.918 40.800 0.034 0.000 0.936 198 D HN 0.366 nan 8.370 nan 0.000 0.505 199 T N -2.822 111.783 114.554 0.085 0.000 3.054 199 T HA 0.059 4.408 4.350 -0.002 0.000 0.255 199 T C 1.665 176.411 174.700 0.077 0.000 1.035 199 T CA -0.462 61.677 62.100 0.064 0.000 0.941 199 T CB -0.400 68.493 68.868 0.041 0.000 1.026 199 T HN -0.026 nan 8.240 nan 0.000 0.533 200 F N 3.053 122.990 119.950 -0.021 0.000 2.095 200 F HA 0.077 4.603 4.527 -0.002 0.000 0.298 200 F C 2.492 178.267 175.800 -0.043 0.000 1.104 200 F CA 1.388 59.369 58.000 -0.031 0.000 1.232 200 F CB -0.648 38.337 39.000 -0.025 0.000 0.987 200 F HN 0.270 nan 8.300 nan 0.000 0.475 201 A N -0.011 122.852 122.820 0.072 0.000 1.877 201 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 201 A C 1.927 179.440 177.584 -0.117 0.000 1.186 201 A CA 2.009 54.030 52.037 -0.026 0.000 0.620 201 A CB -1.082 17.966 19.000 0.079 0.000 0.822 201 A HN 0.446 nan 8.150 nan 0.000 0.443 202 D N 0.198 120.557 120.400 -0.068 0.000 2.097 202 D HA -0.119 4.520 4.640 -0.002 0.000 0.195 202 D C 1.660 177.889 176.300 -0.119 0.000 0.989 202 D CA 1.261 55.222 54.000 -0.065 0.000 0.827 202 D CB -0.353 40.430 40.800 -0.027 0.000 0.966 202 D HN 0.365 nan 8.370 nan 0.000 0.456 203 N N 0.145 118.749 118.700 -0.160 0.000 2.244 203 N HA -0.089 4.651 4.740 -0.002 0.000 0.183 203 N C 1.761 177.092 175.510 -0.298 0.000 1.016 203 N CA 0.214 53.152 53.050 -0.186 0.000 0.866 203 N CB -0.210 38.184 38.487 -0.154 0.000 0.980 203 N HN 0.154 nan 8.380 nan 0.000 0.430 204 L N 1.055 121.999 121.223 -0.466 0.000 2.072 204 L HA 0.065 4.404 4.340 -0.002 0.000 0.205 204 L C 2.061 178.602 176.870 -0.549 0.000 1.079 204 L CA 1.026 55.478 54.840 -0.645 0.000 0.752 204 L CB -0.598 40.954 42.059 -0.845 0.000 0.906 204 L HN 0.081 nan 8.230 nan 0.000 0.436 205 L N -1.677 119.366 121.223 -0.300 0.000 1.990 205 L HA -0.275 4.064 4.340 -0.002 0.000 0.213 205 L C 2.448 179.279 176.870 -0.065 0.000 1.072 205 L CA 1.458 56.227 54.840 -0.118 0.000 0.755 205 L CB -0.517 41.518 42.059 -0.041 0.000 0.889 205 L HN 0.108 nan 8.230 nan 0.000 0.432 206 V N -0.074 119.790 119.914 -0.083 0.000 2.295 206 V HA -0.346 3.773 4.120 -0.002 0.000 0.246 206 V C 2.552 178.623 176.094 -0.038 0.000 1.049 206 V CA 2.037 64.314 62.300 -0.038 0.000 1.024 206 V CB -0.559 31.238 31.823 -0.042 0.000 0.648 206 V HN 0.469 nan 8.190 nan 0.000 0.447 207 K N -0.889 119.447 120.400 -0.107 0.000 2.032 207 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 207 K C 2.257 178.894 176.600 0.062 0.000 1.048 207 K CA 2.110 58.349 56.287 -0.079 0.000 0.927 207 K CB -0.294 32.090 32.500 -0.193 0.000 0.712 207 K HN 0.446 nan 8.250 nan 0.000 0.441 208 Y N 0.999 121.287 120.300 -0.020 0.000 2.200 208 Y HA -0.100 4.448 4.550 -0.002 0.000 0.290 208 Y C 2.191 178.102 175.900 0.019 0.000 1.137 208 Y CA 0.495 58.615 58.100 0.033 0.000 1.163 208 Y CB -0.575 37.989 38.460 0.173 0.000 0.988 208 Y HN 0.048 nan 8.280 nan 0.000 0.518 209 I N -0.565 120.094 120.570 0.149 0.000 2.208 209 I HA -0.333 3.836 4.170 -0.002 0.000 0.245 209 I C 2.246 178.372 176.117 0.017 0.000 1.097 209 I CA 1.331 62.650 61.300 0.032 0.000 1.363 209 I CB -0.543 37.477 38.000 0.033 0.000 1.051 209 I HN 0.138 nan 8.210 nan 0.000 0.413 210 L N 0.211 121.453 121.223 0.032 0.000 2.093 210 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 210 L C 2.519 179.396 176.870 0.012 0.000 1.085 210 L CA 1.402 56.253 54.840 0.018 0.000 0.755 210 L CB -0.495 41.572 42.059 0.014 0.000 0.904 210 L HN 0.171 nan 8.230 nan 0.000 0.435 211 K N -0.291 120.123 120.400 0.024 0.000 2.148 211 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 211 K C 1.580 178.167 176.600 -0.021 0.000 1.050 211 K CA 0.895 57.178 56.287 -0.006 0.000 0.942 211 K CB 0.026 32.514 32.500 -0.020 0.000 0.724 211 K HN 0.090 nan 8.250 nan 0.000 0.446 212 L N -0.038 121.183 121.223 -0.002 0.000 2.591 212 L HA 0.125 4.464 4.340 -0.002 0.000 0.228 212 L C 0.899 177.749 176.870 -0.034 0.000 1.133 212 L CA 0.796 55.627 54.840 -0.015 0.000 0.880 212 L CB -0.232 41.823 42.059 -0.006 0.000 1.033 212 L HN 0.372 nan 8.230 nan 0.000 0.450 213 G N -0.335 108.451 108.800 -0.024 0.000 2.198 213 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 213 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 213 G C 0.313 175.201 174.900 -0.021 0.000 1.025 213 G CA 0.533 45.623 45.100 -0.017 0.000 0.769 213 G HN 0.320 nan 8.290 nan 0.000 0.507 214 L N -1.081 120.113 121.223 -0.048 0.000 2.400 214 L HA 0.539 4.878 4.340 -0.002 0.000 0.264 214 L C 0.918 177.816 176.870 0.047 0.000 1.061 214 L CA -0.898 53.906 54.840 -0.060 0.000 0.799 214 L CB 1.208 43.061 42.059 -0.344 0.000 1.240 214 L HN 0.176 nan 8.230 nan 0.000 0.461 215 Q N 0.217 120.124 119.800 0.178 0.000 2.377 215 Q HA 0.169 4.508 4.340 -0.002 0.000 0.249 215 Q C 0.536 176.669 176.000 0.223 0.000 1.005 215 Q CA -0.390 55.520 55.803 0.178 0.000 0.912 215 Q CB 1.512 30.347 28.738 0.161 0.000 1.223 215 Q HN 0.562 nan 8.270 nan 0.000 0.459 216 V N 2.576 122.570 119.914 0.133 0.000 2.282 216 V HA -0.331 3.788 4.120 -0.002 0.000 0.249 216 V C 2.124 178.286 176.094 0.113 0.000 1.057 216 V CA 2.407 64.780 62.300 0.121 0.000 1.032 216 V CB -0.745 31.119 31.823 0.069 0.000 0.645 216 V HN 0.907 nan 8.190 nan 0.000 0.447 217 S N -0.287 115.460 115.700 0.079 0.000 2.469 217 S HA -0.123 4.346 4.470 -0.002 0.000 0.238 217 S C 1.774 176.394 174.600 0.034 0.000 0.998 217 S CA 1.528 59.759 58.200 0.050 0.000 0.957 217 S CB -0.297 62.922 63.200 0.033 0.000 0.764 217 S HN 0.425 nan 8.310 nan 0.000 0.514 218 L N 0.027 121.269 121.223 0.032 0.000 2.130 218 L HA 0.360 4.699 4.340 -0.002 0.000 0.200 218 L C 2.037 178.843 176.870 -0.106 0.000 1.075 218 L CA 1.395 56.183 54.840 -0.087 0.000 0.768 218 L CB -0.889 41.055 42.059 -0.193 0.000 0.933 218 L HN 0.207 nan 8.230 nan 0.000 0.451 219 Y N -1.261 119.068 120.300 0.049 0.000 2.337 219 Y HA -0.106 4.444 4.550 -0.001 0.000 0.293 219 Y C 2.247 178.205 175.900 0.096 0.000 1.123 219 Y CA 1.238 59.386 58.100 0.081 0.000 1.201 219 Y CB -0.281 38.212 38.460 0.056 0.000 1.011 219 Y HN 0.223 nan 8.280 nan 0.000 0.545 220 L N 1.664 123.007 121.223 0.200 0.000 1.970 220 L HA -0.106 4.233 4.340 -0.002 0.000 0.212 220 L C -0.671 176.262 176.870 0.106 0.000 1.071 220 L CA 2.026 56.943 54.840 0.128 0.000 0.751 220 L CB -1.701 40.409 42.059 0.084 0.000 0.889 220 L HN -0.015 nan 8.230 nan 0.000 0.432 221 P HA -0.179 nan 4.420 nan 0.000 0.221 221 P C 1.138 178.517 177.300 0.131 0.000 1.150 221 P CA 1.711 64.863 63.100 0.088 0.000 0.800 221 P CB -0.214 31.529 31.700 0.070 0.000 0.787 222 H N -0.197 118.917 119.070 0.073 0.000 2.333 222 H HA -0.046 4.509 4.556 -0.002 0.000 0.302 222 H C 1.758 177.189 175.328 0.172 0.000 1.075 222 H CA 1.873 57.996 56.048 0.126 0.000 1.348 222 H CB -0.861 28.921 29.762 0.033 0.000 1.393 222 H HN -0.019 nan 8.280 nan 0.000 0.509 223 C N 0.984 120.303 119.300 0.032 0.000 2.432 223 C HA -0.027 4.432 4.460 -0.002 0.000 0.280 223 C C 2.570 177.563 174.990 0.005 0.000 1.353 223 C CA 0.816 59.825 59.018 -0.014 0.000 1.766 223 C CB -0.611 27.183 27.740 0.091 0.000 1.924 223 C HN 0.585 nan 8.230 nan 0.000 0.509 224 K N 0.532 120.949 120.400 0.030 0.000 2.063 224 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 224 K C 2.322 178.930 176.600 0.014 0.000 1.048 224 K CA 1.354 57.655 56.287 0.024 0.000 0.928 224 K CB -0.162 32.353 32.500 0.025 0.000 0.713 224 K HN 0.511 nan 8.250 nan 0.000 0.442 225 R N 0.512 121.017 120.500 0.009 0.000 2.090 225 R HA -0.030 4.309 4.340 -0.002 0.000 0.228 225 R C 2.357 178.712 176.300 0.092 0.000 1.110 225 R CA 0.852 56.932 56.100 -0.034 0.000 0.973 225 R CB -0.260 29.953 30.300 -0.146 0.000 0.869 225 R HN 0.161 nan 8.270 nan 0.000 0.440 226 L N 0.711 122.037 121.223 0.172 0.000 2.046 226 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 226 L C 2.417 179.365 176.870 0.130 0.000 1.077 226 L CA 1.227 56.191 54.840 0.208 0.000 0.747 226 L CB -0.435 41.616 42.059 -0.013 0.000 0.896 226 L HN 0.232 nan 8.230 nan 0.000 0.432 227 L N -0.728 120.535 121.223 0.067 0.000 2.013 227 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 227 L C 2.630 179.532 176.870 0.055 0.000 1.073 227 L CA 1.893 56.767 54.840 0.056 0.000 0.753 227 L CB -0.898 41.186 42.059 0.042 0.000 0.890 227 L HN 0.330 nan 8.230 nan 0.000 0.432 228 T N -0.231 114.346 114.554 0.040 0.000 2.746 228 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 228 T C 1.975 176.697 174.700 0.038 0.000 1.039 228 T CA 1.279 63.393 62.100 0.022 0.000 1.142 228 T CB -0.272 68.588 68.868 -0.013 0.000 0.866 228 T HN 0.469 nan 8.240 nan 0.000 0.444 229 A N 1.443 124.308 122.820 0.075 0.000 1.908 229 A HA -0.037 4.282 4.320 -0.002 0.000 0.218 229 A C 2.308 179.949 177.584 0.094 0.000 1.181 229 A CA 1.323 53.426 52.037 0.110 0.000 0.627 229 A CB -0.929 18.223 19.000 0.254 0.000 0.818 229 A HN 0.494 nan 8.150 nan 0.000 0.445 230 L N -0.746 120.535 121.223 0.097 0.000 2.083 230 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 230 L C 2.707 179.608 176.870 0.051 0.000 1.083 230 L CA 1.054 55.939 54.840 0.075 0.000 0.752 230 L CB -0.774 41.327 42.059 0.071 0.000 0.899 230 L HN 0.496 nan 8.230 nan 0.000 0.433 231 G N -0.234 108.593 108.800 0.044 0.000 2.509 231 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.218 231 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.218 231 G C 1.595 176.509 174.900 0.024 0.000 1.124 231 G CA 0.080 45.199 45.100 0.031 0.000 0.776 231 G HN 0.354 nan 8.290 nan 0.000 0.547 232 R N -0.482 120.033 120.500 0.025 0.000 2.393 232 R HA 0.224 4.563 4.340 -0.002 0.000 0.244 232 R C -0.421 175.888 176.300 0.016 0.000 0.920 232 R CA -0.180 55.930 56.100 0.016 0.000 1.076 232 R CB 0.940 31.246 30.300 0.011 0.000 1.119 232 R HN 0.157 nan 8.270 nan 0.000 0.524 233 V N 1.695 121.623 119.914 0.022 0.000 2.318 233 V HA 0.041 4.160 4.120 -0.002 0.000 0.271 233 V C 1.355 177.458 176.094 0.015 0.000 1.030 233 V CA -0.191 62.121 62.300 0.019 0.000 0.844 233 V CB 1.291 33.131 31.823 0.029 0.000 1.015 233 V HN 0.266 nan 8.190 nan 0.000 0.460 234 E N 4.637 124.842 120.200 0.009 0.000 2.097 234 E HA -0.258 4.091 4.350 -0.002 0.000 0.196 234 E C 2.068 178.673 176.600 0.009 0.000 1.000 234 E CA 1.762 58.167 56.400 0.007 0.000 0.804 234 E CB 0.130 29.833 29.700 0.004 0.000 0.740 234 E HN 0.865 nan 8.360 nan 0.000 0.454 235 A N 0.381 123.206 122.820 0.008 0.000 2.125 235 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 235 A C 1.884 179.475 177.584 0.012 0.000 1.156 235 A CA 0.776 52.818 52.037 0.008 0.000 0.671 235 A CB -0.217 18.785 19.000 0.003 0.000 0.794 235 A HN 0.295 nan 8.150 nan 0.000 0.459 236 L N -0.713 120.519 121.223 0.016 0.000 2.667 236 L HA 0.269 4.609 4.340 -0.002 0.000 0.232 236 L C 1.164 178.047 176.870 0.021 0.000 1.138 236 L CA -0.250 54.602 54.840 0.020 0.000 0.921 236 L CB -0.198 41.877 42.059 0.026 0.000 1.180 236 L HN 0.333 nan 8.230 nan 0.000 0.487 237 A N 0.132 122.962 122.820 0.017 0.000 2.498 237 A HA 0.424 4.743 4.320 -0.002 0.000 0.239 237 A C 1.417 179.010 177.584 0.015 0.000 1.068 237 A CA 0.883 52.929 52.037 0.015 0.000 0.766 237 A CB 0.012 19.019 19.000 0.011 0.000 1.003 237 A HN 0.547 nan 8.150 nan 0.000 0.497 238 G N 0.642 109.451 108.800 0.015 0.000 2.284 238 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.230 238 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.230 238 G C 0.290 175.202 174.900 0.020 0.000 1.021 238 G CA 0.078 45.187 45.100 0.015 0.000 0.619 238 G HN 0.831 nan 8.290 nan 0.000 0.510 239 L N 2.793 124.031 121.223 0.025 0.000 2.490 239 L HA 0.346 4.685 4.340 -0.002 0.000 0.274 239 L C 1.760 178.651 176.870 0.036 0.000 1.201 239 L CA 0.644 55.504 54.840 0.033 0.000 0.869 239 L CB 0.486 42.567 42.059 0.036 0.000 1.123 239 L HN 0.547 nan 8.230 nan 0.000 0.484 240 T N -0.487 114.093 114.554 0.044 0.000 2.788 240 T HA 0.177 4.526 4.350 -0.002 0.000 0.287 240 T C 1.381 176.128 174.700 0.077 0.000 1.007 240 T CA -0.955 61.173 62.100 0.046 0.000 1.005 240 T CB 1.348 70.246 68.868 0.049 0.000 1.012 240 T HN 0.276 nan 8.240 nan 0.000 0.530 241 V N 1.792 121.759 119.914 0.088 0.000 2.282 241 V HA -0.194 3.925 4.120 -0.002 0.000 0.249 241 V C 3.159 179.386 176.094 0.222 0.000 1.057 241 V CA 2.433 64.828 62.300 0.158 0.000 1.032 241 V CB -1.771 30.171 31.823 0.198 0.000 0.645 241 V HN 1.090 nan 8.190 nan 0.000 0.447 242 A N -0.184 122.807 122.820 0.284 0.000 1.940 242 A HA -0.273 4.046 4.320 -0.002 0.000 0.219 242 A C 1.995 179.699 177.584 0.200 0.000 1.176 242 A CA 2.086 54.285 52.037 0.270 0.000 0.631 242 A CB -0.640 18.537 19.000 0.296 0.000 0.814 242 A HN 0.568 nan 8.150 nan 0.000 0.446 243 D N -0.536 119.950 120.400 0.144 0.000 2.144 243 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 243 D C 2.190 178.539 176.300 0.082 0.000 0.984 243 D CA 1.165 55.226 54.000 0.102 0.000 0.834 243 D CB -0.305 40.537 40.800 0.070 0.000 0.955 243 D HN 0.478 nan 8.370 nan 0.000 0.465 244 R N 0.249 120.801 120.500 0.086 0.000 2.090 244 R HA -0.022 4.317 4.340 -0.002 0.000 0.228 244 R C 2.432 178.773 176.300 0.068 0.000 1.110 244 R CA 0.402 56.542 56.100 0.067 0.000 0.973 244 R CB -0.234 30.107 30.300 0.069 0.000 0.869 244 R HN 0.047 nan 8.270 nan 0.000 0.440 245 V N 0.563 120.535 119.914 0.097 0.000 2.295 245 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 245 V C 2.111 178.285 176.094 0.135 0.000 1.049 245 V CA 2.250 64.609 62.300 0.098 0.000 1.024 245 V CB -0.575 31.286 31.823 0.063 0.000 0.648 245 V HN 0.397 nan 8.190 nan 0.000 0.447 246 T N -0.309 114.355 114.554 0.182 0.000 2.684 246 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 246 T C 1.938 176.551 174.700 -0.145 0.000 1.036 246 T CA 2.218 64.356 62.100 0.062 0.000 1.148 246 T CB -0.411 68.531 68.868 0.123 0.000 0.863 246 T HN 0.583 nan 8.240 nan 0.000 0.436 247 T N 1.930 116.443 114.554 -0.068 0.000 2.737 247 T HA 0.022 4.371 4.350 -0.002 0.000 0.265 247 T C 2.433 177.084 174.700 -0.080 0.000 1.038 247 T CA 1.115 63.160 62.100 -0.091 0.000 1.144 247 T CB -0.604 68.246 68.868 -0.031 0.000 0.866 247 T HN 0.424 nan 8.240 nan 0.000 0.434 248 A N 1.352 124.152 122.820 -0.033 0.000 1.908 248 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 248 A C 2.259 179.820 177.584 -0.039 0.000 1.181 248 A CA 1.411 53.433 52.037 -0.025 0.000 0.627 248 A CB -0.851 18.153 19.000 0.006 0.000 0.818 248 A HN 0.388 nan 8.150 nan 0.000 0.445 249 L N -0.334 120.856 121.223 -0.056 0.000 2.027 249 L HA -0.045 4.294 4.340 -0.002 0.000 0.206 249 L C 2.289 179.051 176.870 -0.179 0.000 1.074 249 L CA 1.642 56.431 54.840 -0.084 0.000 0.745 249 L CB -0.512 41.492 42.059 -0.091 0.000 0.898 249 L HN 0.399 nan 8.230 nan 0.000 0.433 250 L N -1.374 119.664 121.223 -0.308 0.000 2.141 250 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 250 L C 2.499 179.302 176.870 -0.112 0.000 1.094 250 L CA 0.903 55.572 54.840 -0.285 0.000 0.763 250 L CB -0.460 41.324 42.059 -0.458 0.000 0.908 250 L HN 0.318 nan 8.230 nan 0.000 0.437 251 L N -0.331 120.829 121.223 -0.105 0.000 2.046 251 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 251 L C 2.831 179.638 176.870 -0.105 0.000 1.077 251 L CA 1.219 56.002 54.840 -0.094 0.000 0.747 251 L CB -0.630 41.364 42.059 -0.109 0.000 0.896 251 L HN 0.244 nan 8.230 nan 0.000 0.432 252 A N -0.207 122.595 122.820 -0.030 0.000 2.015 252 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 252 A C 2.318 179.983 177.584 0.135 0.000 1.163 252 A CA 1.601 53.692 52.037 0.091 0.000 0.646 252 A CB -0.360 18.839 19.000 0.333 0.000 0.806 252 A HN 0.284 nan 8.150 nan 0.000 0.448 253 R N -0.282 120.259 120.500 0.069 0.000 2.140 253 R HA -0.015 4.324 4.340 -0.002 0.000 0.213 253 R C 1.832 178.138 176.300 0.009 0.000 1.059 253 R CA 2.139 58.266 56.100 0.044 0.000 1.000 253 R CB -0.375 29.882 30.300 -0.072 0.000 0.910 253 R HN 0.527 nan 8.270 nan 0.000 0.455 254 T N -4.883 109.666 114.554 -0.009 0.000 2.958 254 T HA 0.394 4.743 4.350 -0.002 0.000 0.256 254 T C 1.065 175.745 174.700 -0.034 0.000 0.983 254 T CA 0.143 62.238 62.100 -0.009 0.000 0.924 254 T CB 0.680 69.573 68.868 0.042 0.000 1.136 254 T HN 0.078 nan 8.240 nan 0.000 0.506 255 A N 0.808 123.583 122.820 -0.075 0.000 2.503 255 A HA 0.529 4.848 4.320 -0.002 0.000 0.263 255 A C 0.549 178.016 177.584 -0.195 0.000 1.258 255 A CA -0.248 51.727 52.037 -0.104 0.000 0.936 255 A CB -0.211 18.731 19.000 -0.096 0.000 1.070 255 A HN 0.323 nan 8.150 nan 0.000 0.522 256 Q N -0.502 119.179 119.800 -0.199 0.000 2.457 256 Q HA -0.191 4.148 4.340 -0.002 0.000 0.283 256 Q C 1.075 176.782 176.000 -0.488 0.000 1.234 256 Q CA 1.316 56.971 55.803 -0.247 0.000 0.877 256 Q CB -2.791 25.861 28.738 -0.143 0.000 1.250 256 Q HN 0.891 nan 8.270 nan 0.000 0.481 257 T N -4.035 110.093 114.554 -0.710 0.000 3.035 257 T HA -0.005 4.344 4.350 -0.002 0.000 0.268 257 T C 1.477 175.647 174.700 -0.883 0.000 1.109 257 T CA 0.877 62.145 62.100 -1.386 0.000 1.119 257 T CB 0.013 68.068 68.868 -1.355 0.000 0.900 257 T HN 0.443 nan 8.240 nan 0.000 0.503 258 L N 2.132 122.954 121.223 -0.669 0.000 2.265 258 L HA -0.040 4.299 4.340 -0.002 0.000 0.215 258 L C 2.807 179.478 176.870 -0.331 0.000 1.117 258 L CA 1.327 55.746 54.840 -0.701 0.000 0.782 258 L CB -0.473 41.209 42.059 -0.628 0.000 0.914 258 L HN 0.488 nan 8.230 nan 0.000 0.441 259 S N -2.216 113.336 115.700 -0.246 0.000 2.603 259 S HA -0.091 4.378 4.470 -0.002 0.000 0.220 259 S C 1.311 175.996 174.600 0.142 0.000 0.967 259 S CA -0.329 57.840 58.200 -0.052 0.000 0.920 259 S CB -0.380 62.802 63.200 -0.031 0.000 0.773 259 S HN 0.406 nan 8.310 nan 0.000 0.529 260 W N 2.510 123.754 121.300 -0.092 0.000 2.519 260 W HA 0.356 5.015 4.660 -0.001 0.000 0.266 260 W C 1.137 177.736 176.519 0.134 0.000 1.253 260 W CA -0.862 56.456 57.345 -0.045 0.000 1.274 260 W CB -0.694 28.586 29.460 -0.299 0.000 1.114 260 W HN 0.464 nan 8.180 nan 0.000 0.596 276 M N 0.813 120.312 119.600 -0.169 0.000 2.099 276 M HA 0.104 4.583 4.480 -0.002 0.000 0.262 276 M C 2.076 178.109 176.300 -0.445 0.000 1.067 276 M CA 2.127 57.236 55.300 -0.317 0.000 1.124 276 M CB -0.350 32.057 32.600 -0.321 0.000 1.353 276 M HN 0.750 nan 8.290 nan 0.000 0.410 277 E N -0.738 119.293 120.200 -0.282 0.000 2.153 277 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 277 E C 1.740 178.293 176.600 -0.078 0.000 0.988 277 E CA 1.167 57.459 56.400 -0.179 0.000 0.811 277 E CB -0.091 29.558 29.700 -0.086 0.000 0.746 277 E HN 0.589 nan 8.360 nan 0.000 0.466 278 A N 0.651 123.426 122.820 -0.075 0.000 1.968 278 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 278 A C 2.047 179.631 177.584 0.000 0.000 1.169 278 A CA 0.774 52.794 52.037 -0.028 0.000 0.638 278 A CB -0.345 18.635 19.000 -0.032 0.000 0.812 278 A HN 0.269 nan 8.150 nan 0.000 0.446 279 I N -1.636 118.919 120.570 -0.024 0.000 2.233 279 I HA -0.206 3.963 4.170 -0.002 0.000 0.243 279 I C 2.268 178.505 176.117 0.199 0.000 1.093 279 I CA 1.017 62.345 61.300 0.046 0.000 1.380 279 I CB -0.362 37.642 38.000 0.007 0.000 1.067 279 I HN 0.313 nan 8.210 nan 0.000 0.413 280 Y N 0.929 121.239 120.300 0.016 0.000 2.181 280 Y HA -0.167 4.382 4.550 -0.002 0.000 0.288 280 Y C 2.684 178.632 175.900 0.081 0.000 1.146 280 Y CA 0.699 58.830 58.100 0.050 0.000 1.164 280 Y CB -1.345 37.130 38.460 0.024 0.000 0.982 280 Y HN 0.138 nan 8.280 nan 0.000 0.515 281 A N 0.241 123.180 122.820 0.198 0.000 1.930 281 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 281 A C 2.336 179.954 177.584 0.057 0.000 1.175 281 A CA 1.658 53.755 52.037 0.100 0.000 0.627 281 A CB -0.853 18.180 19.000 0.056 0.000 0.815 281 A HN 0.543 nan 8.150 nan 0.000 0.443 282 N N -1.058 117.681 118.700 0.064 0.000 2.106 282 N HA -0.177 4.562 4.740 -0.002 0.000 0.188 282 N C 1.772 177.282 175.510 0.000 0.000 1.029 282 N CA 1.723 54.787 53.050 0.023 0.000 0.848 282 N CB -0.323 38.180 38.487 0.027 0.000 1.007 282 N HN 0.401 nan 8.380 nan 0.000 0.423 283 F N 2.023 121.927 119.950 -0.077 0.000 2.095 283 F HA -0.132 4.395 4.527 -0.001 0.000 0.298 283 F C 2.599 178.278 175.800 -0.200 0.000 1.104 283 F CA 1.534 59.441 58.000 -0.154 0.000 1.232 283 F CB -0.637 38.273 39.000 -0.151 0.000 0.987 283 F HN -0.016 nan 8.300 nan 0.000 0.475 284 S N -0.233 115.372 115.700 -0.159 0.000 2.368 284 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 284 S C 2.183 176.619 174.600 -0.274 0.000 1.030 284 S CA 1.431 59.488 58.200 -0.237 0.000 0.999 284 S CB -0.537 62.646 63.200 -0.027 0.000 0.844 284 S HN 0.468 nan 8.310 nan 0.000 0.459 285 S N 1.427 117.016 115.700 -0.185 0.000 2.348 285 S HA -0.051 4.418 4.470 -0.002 0.000 0.221 285 S C 1.934 176.361 174.600 -0.290 0.000 1.033 285 S CA 0.950 59.058 58.200 -0.154 0.000 1.010 285 S CB -0.216 62.934 63.200 -0.084 0.000 0.891 285 S HN 0.354 nan 8.310 nan 0.000 0.442 286 K N 1.682 121.868 120.400 -0.357 0.000 2.147 286 K HA 0.090 4.409 4.320 -0.002 0.000 0.205 286 K C 1.964 178.136 176.600 -0.712 0.000 1.049 286 K CA 1.153 57.176 56.287 -0.440 0.000 0.936 286 K CB -0.502 31.809 32.500 -0.316 0.000 0.722 286 K HN 0.393 nan 8.250 nan 0.000 0.446 287 A N 0.162 122.482 122.820 -0.834 0.000 2.218 287 A HA -0.009 4.310 4.320 -0.002 0.000 0.209 287 A C -0.395 176.876 177.584 -0.522 0.000 1.168 287 A CA 0.232 51.774 52.037 -0.825 0.000 0.804 287 A CB -0.560 17.596 19.000 -1.406 0.000 0.834 287 A HN 0.548 nan 8.150 nan 0.000 0.482 288 H N -1.702 117.232 119.070 -0.227 0.000 2.748 288 H HA -0.125 4.431 4.556 -0.001 0.000 0.322 288 H C -0.541 174.722 175.328 -0.109 0.000 1.208 288 H CA 0.483 56.454 56.048 -0.129 0.000 1.151 288 H CB -2.141 27.575 29.762 -0.078 0.000 1.505 288 H HN 0.446 nan 8.280 nan 0.000 0.429 289 L N 0.155 121.325 121.223 -0.089 0.000 2.319 289 L HA 0.404 4.743 4.340 -0.002 0.000 0.267 289 L C 0.624 177.479 176.870 -0.024 0.000 1.011 289 L CA -1.200 53.609 54.840 -0.051 0.000 0.818 289 L CB 1.419 43.421 42.059 -0.095 0.000 1.316 289 L HN 0.157 nan 8.230 nan 0.000 0.432 290 E N 1.064 121.267 120.200 0.005 0.000 2.257 290 E HA 0.002 4.351 4.350 -0.002 0.000 0.278 290 E C 0.699 177.311 176.600 0.019 0.000 1.049 290 E CA 0.041 56.450 56.400 0.013 0.000 0.876 290 E CB 1.947 31.659 29.700 0.020 0.000 1.035 290 E HN 0.407 nan 8.360 nan 0.000 0.419 291 V N 4.330 124.258 119.914 0.024 0.000 2.407 291 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 291 V C 2.229 178.353 176.094 0.050 0.000 1.055 291 V CA 2.820 65.147 62.300 0.045 0.000 1.049 291 V CB -0.468 31.387 31.823 0.054 0.000 0.662 291 V HN 0.871 nan 8.190 nan 0.000 0.455 292 T N -2.495 112.082 114.554 0.037 0.000 2.833 292 T HA -0.226 4.123 4.350 -0.002 0.000 0.269 292 T C 1.880 176.599 174.700 0.032 0.000 1.054 292 T CA 1.615 63.736 62.100 0.034 0.000 1.135 292 T CB -0.422 68.461 68.868 0.024 0.000 0.869 292 T HN 0.525 nan 8.240 nan 0.000 0.466 293 K N 0.595 121.012 120.400 0.029 0.000 2.103 293 K HA 0.067 4.386 4.320 -0.002 0.000 0.204 293 K C 2.405 179.016 176.600 0.019 0.000 1.052 293 K CA 0.982 57.286 56.287 0.028 0.000 0.945 293 K CB -0.369 32.150 32.500 0.031 0.000 0.722 293 K HN 0.222 nan 8.250 nan 0.000 0.443 294 V N 2.349 122.269 119.914 0.011 0.000 2.295 294 V HA -0.268 3.852 4.120 -0.002 0.000 0.246 294 V C 1.787 177.827 176.094 -0.090 0.000 1.049 294 V CA 1.720 63.994 62.300 -0.044 0.000 1.024 294 V CB -0.615 31.191 31.823 -0.027 0.000 0.648 294 V HN 0.314 nan 8.190 nan 0.000 0.447 295 N N 0.467 119.170 118.700 0.006 0.000 2.037 295 N HA -0.248 4.492 4.740 -0.002 0.000 0.196 295 N C 1.824 177.384 175.510 0.084 0.000 1.034 295 N CA 1.961 55.065 53.050 0.090 0.000 0.861 295 N CB -0.442 38.114 38.487 0.114 0.000 1.039 295 N HN 0.525 nan 8.380 nan 0.000 0.427 296 K N 0.962 121.398 120.400 0.059 0.000 2.002 296 K HA -0.099 4.220 4.320 -0.002 0.000 0.209 296 K C 2.174 178.822 176.600 0.081 0.000 1.048 296 K CA 1.390 57.724 56.287 0.078 0.000 0.930 296 K CB -0.190 32.341 32.500 0.052 0.000 0.714 296 K HN 0.337 nan 8.250 nan 0.000 0.438 297 I N -1.396 119.193 120.570 0.032 0.000 2.226 297 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 297 I C 2.025 178.140 176.117 -0.002 0.000 1.100 297 I CA 1.129 62.437 61.300 0.012 0.000 1.374 297 I CB -0.341 37.656 38.000 -0.006 0.000 1.057 297 I HN 0.093 nan 8.210 nan 0.000 0.413 298 M N 0.798 120.377 119.600 -0.036 0.000 2.156 298 M HA -0.153 4.326 4.480 -0.002 0.000 0.264 298 M C 2.484 178.835 176.300 0.085 0.000 1.067 298 M CA 1.895 57.173 55.300 -0.037 0.000 1.131 298 M CB -1.790 30.683 32.600 -0.211 0.000 1.368 298 M HN 0.443 nan 8.290 nan 0.000 0.416 299 H N 0.669 119.769 119.070 0.050 0.000 2.352 299 H HA -0.160 4.395 4.556 -0.002 0.000 0.299 299 H C 1.820 177.174 175.328 0.043 0.000 1.097 299 H CA 1.880 57.965 56.048 0.061 0.000 1.311 299 H CB -0.190 29.607 29.762 0.059 0.000 1.377 299 H HN 0.175 nan 8.280 nan 0.000 0.504 300 L N 0.283 121.506 121.223 -0.000 0.000 2.017 300 L HA -0.024 4.316 4.340 -0.002 0.000 0.208 300 L C 2.422 179.260 176.870 -0.053 0.000 1.073 300 L CA 2.076 56.887 54.840 -0.049 0.000 0.745 300 L CB -1.351 40.718 42.059 0.017 0.000 0.894 300 L HN 0.379 nan 8.230 nan 0.000 0.432 301 A N -1.460 121.350 122.820 -0.017 0.000 1.930 301 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 301 A C 2.284 179.872 177.584 0.007 0.000 1.175 301 A CA 1.675 53.714 52.037 0.003 0.000 0.627 301 A CB -0.965 18.042 19.000 0.012 0.000 0.815 301 A HN 0.289 nan 8.150 nan 0.000 0.443 302 V N 0.505 120.415 119.914 -0.006 0.000 2.427 302 V HA -0.208 3.912 4.120 -0.002 0.000 0.248 302 V C 2.111 178.184 176.094 -0.036 0.000 1.051 302 V CA 2.238 64.543 62.300 0.007 0.000 1.048 302 V CB -0.705 31.142 31.823 0.041 0.000 0.666 302 V HN 0.482 nan 8.190 nan 0.000 0.456 303 D N 0.385 120.708 120.400 -0.128 0.000 2.123 303 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 303 D C 1.701 177.968 176.300 -0.055 0.000 0.992 303 D CA 1.876 55.797 54.000 -0.131 0.000 0.833 303 D CB -0.161 40.506 40.800 -0.222 0.000 0.954 303 D HN 0.532 nan 8.370 nan 0.000 0.455 304 V N -0.772 119.122 119.914 -0.034 0.000 3.331 304 V HA 0.186 4.305 4.120 -0.002 0.000 0.332 304 V C 1.797 177.901 176.094 0.017 0.000 1.341 304 V CA -0.195 62.100 62.300 -0.009 0.000 1.218 304 V CB -0.222 31.598 31.823 -0.006 0.000 1.152 304 V HN -0.083 nan 8.190 nan 0.000 0.445 305 L N 1.815 123.062 121.223 0.039 0.000 2.034 305 L HA -0.045 4.294 4.340 -0.002 0.000 0.217 305 L C -0.055 176.844 176.870 0.049 0.000 1.077 305 L CA 2.794 57.693 54.840 0.099 0.000 0.769 305 L CB -1.350 40.788 42.059 0.132 0.000 0.890 305 L HN 0.349 nan 8.230 nan 0.000 0.435 306 P HA -0.122 nan 4.420 nan 0.000 0.220 306 P C 1.964 179.200 177.300 -0.107 0.000 1.148 306 P CA 1.228 64.280 63.100 -0.081 0.000 0.803 306 P CB 0.017 31.686 31.700 -0.052 0.000 0.782 307 L N -1.505 119.685 121.223 -0.054 0.000 2.109 307 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 307 L C 2.327 179.174 176.870 -0.039 0.000 1.086 307 L CA 1.125 55.939 54.840 -0.044 0.000 0.760 307 L CB -0.732 41.317 42.059 -0.017 0.000 0.910 307 L HN -0.082 nan 8.230 nan 0.000 0.437 308 I N -0.397 120.169 120.570 -0.007 0.000 2.226 308 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 308 I C 2.728 178.801 176.117 -0.074 0.000 1.100 308 I CA 1.347 62.681 61.300 0.057 0.000 1.374 308 I CB -0.318 37.801 38.000 0.198 0.000 1.057 308 I HN 0.377 nan 8.210 nan 0.000 0.413 309 Q N 1.242 120.776 119.800 -0.443 0.000 2.050 309 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 309 Q C 2.367 178.115 176.000 -0.420 0.000 0.980 309 Q CA 2.001 57.189 55.803 -1.026 0.000 0.840 309 Q CB -0.128 27.815 28.738 -1.326 0.000 0.898 309 Q HN 0.529 nan 8.270 nan 0.000 0.424 310 A N 0.678 123.347 122.820 -0.252 0.000 1.933 310 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 310 A C 2.252 179.801 177.584 -0.059 0.000 1.175 310 A CA 1.682 53.641 52.037 -0.132 0.000 0.628 310 A CB -0.912 18.029 19.000 -0.099 0.000 0.814 310 A HN 0.570 nan 8.150 nan 0.000 0.444 311 A N -1.430 121.373 122.820 -0.028 0.000 1.930 311 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 311 A C 2.052 179.667 177.584 0.052 0.000 1.175 311 A CA 1.456 53.502 52.037 0.015 0.000 0.627 311 A CB -0.654 18.369 19.000 0.037 0.000 0.815 311 A HN 0.642 nan 8.150 nan 0.000 0.443 312 F N 0.305 120.222 119.950 -0.054 0.000 2.146 312 F HA -0.045 4.481 4.527 -0.002 0.000 0.298 312 F C 1.509 177.308 175.800 -0.003 0.000 1.096 312 F CA 1.282 59.293 58.000 0.018 0.000 1.275 312 F CB 0.025 39.112 39.000 0.146 0.000 1.008 312 F HN 0.257 nan 8.300 nan 0.000 0.480 313 Q N 0.000 119.887 119.800 0.145 0.000 2.315 313 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 313 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 313 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 313 Q HN 0.000 nan 8.270 nan 0.000 0.481