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 2vj4_1_A DATA FIRST_RESID 64 DATA SEQUENCE SGLVPRGSHM SQERILDGEE DEINHXIFDL XRTLXDNLPL DRDFIDRLXR DATA SEQUENCE YFXDPSDQVL ALRELLNEXD LTAEQVELLT XIINEIISGS EXSVNAGINS DATA SEQUENCE AIQAXLFGNX MXLEPQLLRA CYRGFIMGNI STTDQYIEWL GNFGFNHRHT DATA SEQUENCE IVNFVEQSLI VDMDSEXPSC NAYEFGFVLS XLIAIXMIRT SDVIFMXXLE DATA SEQUENCE SSSLLXDGSL SAEQLLLTLL YIFQYPSESE QILTSVIEVS RASHEDSVVY DATA SEQUENCE QTYLSSVNES PHDIFXSESE REIAINILRE LVTSAYXXEL SR 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 64 S HA 0.000 nan 4.470 nan 0.000 0.327 64 S C 0.000 174.595 174.600 -0.009 0.000 1.055 64 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 64 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 65 G N 0.781 109.576 108.800 -0.009 0.000 4.765 65 G HA2 0.437 4.397 3.960 -0.000 0.000 0.276 65 G HA3 0.437 4.397 3.960 -0.000 0.000 0.276 65 G C 0.076 174.972 174.900 -0.006 0.000 0.986 65 G CA 0.282 45.379 45.100 -0.005 0.000 0.755 65 G HN 0.441 nan 8.290 nan 0.000 0.391 66 L N 0.568 121.786 121.223 -0.009 0.000 3.467 66 L HA 0.330 4.670 4.340 -0.000 0.000 0.315 66 L C 0.077 176.940 176.870 -0.012 0.000 1.184 66 L CA 0.563 55.398 54.840 -0.009 0.000 1.124 66 L CB 0.936 42.990 42.059 -0.010 0.000 1.585 66 L HN -0.070 nan 8.230 nan 0.000 0.617 67 V N 4.054 123.959 119.914 -0.015 0.000 2.470 67 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 67 V C -1.692 174.390 176.094 -0.020 0.000 1.040 67 V CA -0.752 61.537 62.300 -0.019 0.000 1.008 67 V CB 0.427 32.237 31.823 -0.022 0.000 0.990 67 V HN 0.238 nan 8.190 nan 0.000 0.477 68 P HA 0.248 nan 4.420 nan 0.000 0.225 68 P C -0.290 176.984 177.300 -0.042 0.000 1.813 68 P CA -0.473 62.611 63.100 -0.026 0.000 1.013 68 P CB -0.158 31.530 31.700 -0.021 0.000 1.961 69 R N 0.514 120.990 120.500 -0.039 0.000 2.370 69 R HA 0.522 4.862 4.340 -0.000 0.000 0.309 69 R C 1.216 177.481 176.300 -0.059 0.000 1.059 69 R CA -0.112 55.957 56.100 -0.051 0.000 0.981 69 R CB 0.428 30.708 30.300 -0.034 0.000 0.972 69 R HN 0.297 nan 8.270 nan 0.000 0.437 70 G N -0.264 108.478 108.800 -0.096 0.000 3.341 70 G HA2 0.195 4.154 3.960 -0.000 0.000 0.186 70 G HA3 0.195 4.154 3.960 -0.000 0.000 0.186 70 G C 0.097 174.813 174.900 -0.307 0.000 1.430 70 G CA -0.032 44.976 45.100 -0.153 0.000 0.961 70 G HN 0.440 nan 8.290 nan 0.000 0.767 71 S N -0.313 115.101 115.700 -0.477 0.000 2.474 71 S HA 0.128 4.597 4.470 -0.000 0.000 0.223 71 S C 0.178 174.659 174.600 -0.198 0.000 0.880 71 S CA -0.132 57.916 58.200 -0.254 0.000 1.579 71 S CB -0.792 62.333 63.200 -0.125 0.000 1.264 71 S HN 0.780 nan 8.310 nan 0.000 0.616 72 H N 1.288 120.355 119.070 -0.006 0.000 3.044 72 H HA 0.298 4.854 4.556 -0.000 0.000 0.356 72 H C 0.224 175.544 175.328 -0.013 0.000 1.134 72 H CA 0.722 56.765 56.048 -0.009 0.000 1.387 72 H CB 0.051 29.809 29.762 -0.007 0.000 1.325 72 H HN 0.406 nan 8.280 nan 0.000 0.609 73 M N 1.527 121.212 119.600 0.142 0.000 4.007 73 M HA -0.163 4.316 4.480 -0.000 0.000 0.158 73 M C -0.527 175.785 176.300 0.020 0.000 1.524 73 M CA 0.118 55.454 55.300 0.061 0.000 1.084 73 M CB -0.872 31.765 32.600 0.061 0.000 1.344 73 M HN 0.804 nan 8.290 nan 0.000 0.241 74 S N 0.003 115.702 115.700 -0.000 0.000 2.566 74 S HA 0.038 4.508 4.470 -0.000 0.000 0.234 74 S C 1.217 175.784 174.600 -0.055 0.000 1.075 74 S CA 0.433 58.618 58.200 -0.025 0.000 0.926 74 S CB 0.272 63.458 63.200 -0.023 0.000 0.811 74 S HN 0.792 nan 8.310 nan 0.000 0.518 75 Q N 0.897 120.661 119.800 -0.061 0.000 2.181 75 Q HA -0.163 4.177 4.340 -0.000 0.000 0.205 75 Q C 1.069 177.027 176.000 -0.070 0.000 0.980 75 Q CA 1.248 57.001 55.803 -0.085 0.000 0.862 75 Q CB 0.002 28.689 28.738 -0.084 0.000 0.905 75 Q HN 0.341 nan 8.270 nan 0.000 0.429 76 E N -0.223 119.950 120.200 -0.045 0.000 2.347 76 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 76 E C 1.160 177.741 176.600 -0.032 0.000 1.008 76 E CA 0.637 57.018 56.400 -0.033 0.000 0.852 76 E CB 0.097 29.787 29.700 -0.018 0.000 0.783 76 E HN 0.220 nan 8.360 nan 0.000 0.505 77 R N -0.049 120.427 120.500 -0.041 0.000 2.317 77 R HA 0.245 4.584 4.340 -0.000 0.000 0.208 77 R C 0.051 176.317 176.300 -0.057 0.000 0.914 77 R CA -0.108 55.971 56.100 -0.035 0.000 1.060 77 R CB 0.234 30.518 30.300 -0.026 0.000 1.015 77 R HN 0.151 nan 8.270 nan 0.000 0.498 78 I N 1.808 122.321 120.570 -0.094 0.000 2.471 78 I HA -0.022 4.147 4.170 -0.000 0.000 0.286 78 I C 1.007 177.084 176.117 -0.067 0.000 1.079 78 I CA 0.197 61.410 61.300 -0.145 0.000 1.398 78 I CB 1.057 38.896 38.000 -0.270 0.000 1.403 78 I HN 0.066 nan 8.210 nan 0.000 0.530 79 L N 4.692 125.893 121.223 -0.038 0.000 2.728 79 L HA 0.240 4.580 4.340 -0.000 0.000 0.238 79 L C 0.032 176.931 176.870 0.048 0.000 1.143 79 L CA 0.057 54.904 54.840 0.012 0.000 0.937 79 L CB -0.159 41.914 42.059 0.024 0.000 1.225 79 L HN 0.538 nan 8.230 nan 0.000 0.507 80 D N 1.142 121.590 120.400 0.080 0.000 2.412 80 D HA 0.520 5.160 4.640 -0.000 0.000 0.224 80 D C 0.523 176.929 176.300 0.176 0.000 1.093 80 D CA 0.783 54.877 54.000 0.157 0.000 0.850 80 D CB 0.978 41.944 40.800 0.277 0.000 1.046 80 D HN 0.260 nan 8.370 nan 0.000 0.507 81 G N 3.232 112.099 108.800 0.112 0.000 2.451 81 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.208 81 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.208 81 G C -0.831 174.105 174.900 0.060 0.000 1.248 81 G CA -0.750 44.404 45.100 0.090 0.000 0.989 81 G HN 0.432 nan 8.290 nan 0.000 0.559 82 E N -0.199 120.030 120.200 0.047 0.000 2.263 82 E HA 0.391 4.741 4.350 -0.000 0.000 0.264 82 E C 1.114 177.719 176.600 0.008 0.000 0.923 82 E CA -0.580 55.835 56.400 0.024 0.000 0.802 82 E CB 1.694 31.406 29.700 0.019 0.000 1.228 82 E HN 0.668 nan 8.360 nan 0.000 0.417 83 E N 0.911 121.107 120.200 -0.006 0.000 2.147 83 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 83 E C 0.949 177.514 176.600 -0.058 0.000 1.005 83 E CA 1.879 58.265 56.400 -0.023 0.000 0.810 83 E CB 0.284 29.971 29.700 -0.022 0.000 0.736 83 E HN 0.446 nan 8.360 nan 0.000 0.460 84 D N -0.413 119.939 120.400 -0.080 0.000 2.183 84 D HA -0.173 4.467 4.640 -0.000 0.000 0.205 84 D C 1.773 177.913 176.300 -0.267 0.000 0.962 84 D CA 0.612 54.495 54.000 -0.195 0.000 0.849 84 D CB -0.569 40.149 40.800 -0.137 0.000 0.978 84 D HN 0.246 nan 8.370 nan 0.000 0.488 85 E N 0.517 120.673 120.200 -0.073 0.000 2.150 85 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 85 E C 2.261 178.865 176.600 0.008 0.000 0.985 85 E CA 0.451 56.859 56.400 0.014 0.000 0.814 85 E CB 0.034 29.761 29.700 0.044 0.000 0.752 85 E HN 0.310 nan 8.360 nan 0.000 0.466 86 I N 0.804 121.386 120.570 0.020 0.000 2.480 86 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 86 I C 2.309 178.448 176.117 0.036 0.000 1.124 86 I CA 0.276 61.639 61.300 0.105 0.000 1.444 86 I CB -0.185 37.882 38.000 0.112 0.000 1.098 86 I HN 0.090 nan 8.210 nan 0.000 0.428 87 N N 0.335 119.000 118.700 -0.058 0.000 2.223 87 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 87 N C 0.809 176.349 175.510 0.050 0.000 1.016 87 N CA 0.931 53.936 53.050 -0.076 0.000 0.863 87 N CB -0.232 38.207 38.487 -0.080 0.000 0.983 87 N HN 0.425 nan 8.380 nan 0.000 0.429 91 F N 1.725 121.712 119.950 0.061 0.000 2.206 91 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 91 F C 2.095 177.940 175.800 0.074 0.000 1.090 91 F CA 1.490 59.531 58.000 0.068 0.000 1.323 91 F CB -0.330 38.712 39.000 0.071 0.000 1.028 91 F HN 0.031 nan 8.300 nan 0.000 0.492 92 D N 0.344 120.881 120.400 0.229 0.000 2.144 92 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 92 D C 1.214 177.663 176.300 0.248 0.000 0.984 92 D CA 0.880 54.993 54.000 0.188 0.000 0.834 92 D CB -0.271 40.599 40.800 0.117 0.000 0.955 92 D HN 0.133 nan 8.370 nan 0.000 0.465 96 T N 1.304 115.947 114.554 0.149 0.000 3.839 96 T HA 0.458 4.807 4.350 -0.000 0.000 0.230 96 T C -1.234 173.498 174.700 0.053 0.000 1.095 96 T CA -0.284 61.895 62.100 0.131 0.000 1.470 96 T CB 0.678 69.663 68.868 0.195 0.000 0.881 96 T HN 0.109 nan 8.240 nan 0.000 0.637 100 N N 0.311 119.015 118.700 0.007 0.000 2.250 100 N HA 0.329 5.069 4.740 -0.000 0.000 0.190 100 N C -0.313 175.192 175.510 -0.008 0.000 1.116 100 N CA 0.098 53.150 53.050 0.002 0.000 0.881 100 N CB 1.633 40.124 38.487 0.007 0.000 1.006 100 N HN -0.136 nan 8.380 nan 0.000 0.491 101 L N -0.541 120.670 121.223 -0.019 0.000 3.658 101 L HA -0.082 4.258 4.340 -0.000 0.000 0.418 101 L C -2.583 174.263 176.870 -0.039 0.000 1.212 101 L CA -0.126 54.697 54.840 -0.029 0.000 0.847 101 L CB -2.013 40.035 42.059 -0.019 0.000 2.008 101 L HN 0.065 nan 8.230 nan 0.000 0.626 102 P HA 0.692 nan 4.420 nan 0.000 0.279 102 P C -0.148 177.089 177.300 -0.105 0.000 1.282 102 P CA -0.314 62.746 63.100 -0.067 0.000 0.788 102 P CB 0.787 32.444 31.700 -0.072 0.000 1.139 103 L N 0.941 122.100 121.223 -0.107 0.000 1.202 103 L HA -0.072 4.268 4.340 -0.000 0.000 0.636 103 L C -1.090 175.704 176.870 -0.126 0.000 1.032 103 L CA 0.243 55.037 54.840 -0.076 0.000 1.333 103 L CB -1.256 40.779 42.059 -0.040 0.000 2.198 103 L HN 0.532 nan 8.230 nan 0.000 1.058 104 D N 1.873 122.223 120.400 -0.084 0.000 2.398 104 D HA 0.096 4.735 4.640 -0.000 0.000 0.210 104 D C 0.746 177.155 176.300 0.182 0.000 1.094 104 D CA -0.215 53.758 54.000 -0.046 0.000 0.839 104 D CB 0.662 41.425 40.800 -0.062 0.000 0.963 104 D HN 0.298 nan 8.370 nan 0.000 0.506 105 R N 1.378 121.949 120.500 0.118 0.000 2.357 105 R HA 0.130 4.470 4.340 -0.000 0.000 0.296 105 R C -0.053 176.323 176.300 0.127 0.000 1.052 105 R CA 0.042 56.213 56.100 0.118 0.000 0.988 105 R CB 0.269 30.608 30.300 0.065 0.000 1.025 105 R HN -0.221 nan 8.270 nan 0.000 0.469 106 D N 1.831 122.292 120.400 0.101 0.000 2.946 106 D HA -0.280 4.360 4.640 -0.000 0.000 0.202 106 D C 0.480 176.831 176.300 0.085 0.000 1.068 106 D CA 1.705 55.742 54.000 0.061 0.000 1.011 106 D CB -1.511 39.313 40.800 0.041 0.000 1.105 106 D HN 0.584 nan 8.370 nan 0.000 0.425 107 F N 0.371 120.318 119.950 -0.005 0.000 2.416 107 F HA 0.245 4.772 4.527 -0.000 0.000 0.296 107 F C 1.819 177.619 175.800 -0.000 0.000 1.099 107 F CA 0.600 58.601 58.000 0.002 0.000 1.427 107 F CB -0.159 38.855 39.000 0.023 0.000 1.079 107 F HN 0.072 nan 8.300 nan 0.000 0.536 108 I N 0.858 121.352 120.570 -0.126 0.000 2.315 108 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 108 I C 1.684 177.683 176.117 -0.197 0.000 1.117 108 I CA 1.331 62.507 61.300 -0.207 0.000 1.404 108 I CB -0.479 37.512 38.000 -0.016 0.000 1.071 108 I HN 0.100 nan 8.210 nan 0.000 0.419 109 D N 0.272 120.591 120.400 -0.136 0.000 2.269 109 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 109 D C 2.166 178.331 176.300 -0.225 0.000 0.963 109 D CA 0.732 54.651 54.000 -0.135 0.000 0.864 109 D CB -0.134 40.615 40.800 -0.085 0.000 0.936 109 D HN 0.293 nan 8.370 nan 0.000 0.505 110 R N 0.178 120.502 120.500 -0.292 0.000 2.073 110 R HA 0.038 4.378 4.340 -0.000 0.000 0.229 110 R C 1.479 177.441 176.300 -0.564 0.000 1.120 110 R CA 0.138 55.958 56.100 -0.466 0.000 0.967 110 R CB -0.112 29.989 30.300 -0.333 0.000 0.862 110 R HN 0.108 nan 8.270 nan 0.000 0.436 114 Y N -0.084 120.060 120.300 -0.259 0.000 2.220 114 Y HA 0.068 4.617 4.550 -0.000 0.000 0.291 114 Y C 0.629 176.159 175.900 -0.616 0.000 1.129 114 Y CA 0.719 58.508 58.100 -0.519 0.000 1.161 114 Y CB 0.262 38.239 38.460 -0.805 0.000 0.997 114 Y HN -0.120 nan 8.280 nan 0.000 0.522 118 P HA -0.057 nan 4.420 nan 0.000 0.218 118 P C 1.339 178.651 177.300 0.020 0.000 1.148 118 P CA 0.836 63.959 63.100 0.038 0.000 0.822 118 P CB 0.415 32.137 31.700 0.035 0.000 0.784 119 S N -0.639 115.072 115.700 0.018 0.000 2.355 119 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 119 S C 1.558 176.125 174.600 -0.055 0.000 1.031 119 S CA 1.435 59.634 58.200 -0.000 0.000 0.993 119 S CB -0.953 62.259 63.200 0.020 0.000 0.859 119 S HN 0.208 nan 8.310 nan 0.000 0.453 120 D N 1.247 121.595 120.400 -0.086 0.000 2.117 120 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 120 D C 2.157 178.279 176.300 -0.298 0.000 0.982 120 D CA 0.959 54.801 54.000 -0.264 0.000 0.828 120 D CB -0.373 40.263 40.800 -0.273 0.000 0.967 120 D HN 0.476 nan 8.370 nan 0.000 0.464 121 Q N 0.292 120.052 119.800 -0.067 0.000 2.050 121 Q HA -0.096 4.243 4.340 -0.000 0.000 0.202 121 Q C 2.429 178.427 176.000 -0.004 0.000 0.980 121 Q CA 0.899 56.722 55.803 0.034 0.000 0.840 121 Q CB -0.047 28.738 28.738 0.078 0.000 0.898 121 Q HN 0.120 nan 8.270 nan 0.000 0.424 122 V N 1.032 120.937 119.914 -0.015 0.000 2.343 122 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 122 V C 2.142 178.220 176.094 -0.026 0.000 1.051 122 V CA 1.547 63.844 62.300 -0.005 0.000 1.036 122 V CB -0.465 31.360 31.823 0.003 0.000 0.654 122 V HN 0.341 nan 8.190 nan 0.000 0.451 123 L N -0.019 121.159 121.223 -0.075 0.000 2.131 123 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 123 L C 2.682 179.494 176.870 -0.097 0.000 1.092 123 L CA 1.417 56.201 54.840 -0.092 0.000 0.759 123 L CB -0.759 41.219 42.059 -0.135 0.000 0.903 123 L HN 0.351 nan 8.230 nan 0.000 0.435 124 A N 0.252 122.995 122.820 -0.129 0.000 1.902 124 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 124 A C 2.212 179.821 177.584 0.041 0.000 1.181 124 A CA 1.398 53.406 52.037 -0.047 0.000 0.623 124 A CB -0.657 18.376 19.000 0.055 0.000 0.818 124 A HN 0.368 nan 8.150 nan 0.000 0.443 125 L N -1.146 120.112 121.223 0.058 0.000 2.217 125 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 125 L C 2.727 179.634 176.870 0.062 0.000 1.107 125 L CA 0.862 55.758 54.840 0.094 0.000 0.783 125 L CB -0.405 41.716 42.059 0.104 0.000 0.919 125 L HN 0.301 nan 8.230 nan 0.000 0.442 126 R N -0.160 120.359 120.500 0.030 0.000 2.115 126 R HA -0.146 4.194 4.340 -0.000 0.000 0.226 126 R C 2.119 178.430 176.300 0.019 0.000 1.100 126 R CA 0.995 57.108 56.100 0.023 0.000 0.980 126 R CB -0.032 30.273 30.300 0.010 0.000 0.875 126 R HN 0.256 nan 8.270 nan 0.000 0.445 127 E N 0.914 121.118 120.200 0.006 0.000 2.046 127 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 127 E C 1.586 178.190 176.600 0.006 0.000 0.982 127 E CA 0.838 57.233 56.400 -0.009 0.000 0.800 127 E CB -0.078 29.598 29.700 -0.041 0.000 0.756 127 E HN 0.014 nan 8.360 nan 0.000 0.449 128 L N 0.354 121.596 121.223 0.032 0.000 2.353 128 L HA -0.039 4.301 4.340 -0.000 0.000 0.220 128 L C 1.831 178.732 176.870 0.051 0.000 1.133 128 L CA 1.143 56.017 54.840 0.057 0.000 0.798 128 L CB -0.323 41.805 42.059 0.115 0.000 0.922 128 L HN 0.251 nan 8.230 nan 0.000 0.445 129 L N -0.929 120.321 121.223 0.045 0.000 2.591 129 L HA 0.022 4.362 4.340 -0.000 0.000 0.228 129 L C 1.458 178.347 176.870 0.033 0.000 1.133 129 L CA 0.005 54.869 54.840 0.040 0.000 0.880 129 L CB -0.206 41.876 42.059 0.040 0.000 1.033 129 L HN 0.291 nan 8.230 nan 0.000 0.450 130 N N -0.826 117.890 118.700 0.028 0.000 2.392 130 N HA -0.007 4.733 4.740 -0.000 0.000 0.177 130 N C 0.712 176.237 175.510 0.025 0.000 1.066 130 N CA 0.230 53.295 53.050 0.025 0.000 0.895 130 N CB 0.279 38.776 38.487 0.017 0.000 0.988 130 N HN 0.201 nan 8.380 nan 0.000 0.457 134 L N 1.480 122.710 121.223 0.013 0.000 3.141 134 L HA 0.369 4.709 4.340 -0.000 0.000 0.267 134 L C -0.070 176.806 176.870 0.010 0.000 1.281 134 L CA 0.123 54.971 54.840 0.014 0.000 1.037 134 L CB 0.873 42.941 42.059 0.015 0.000 1.407 134 L HN 0.069 nan 8.230 nan 0.000 0.566 135 T N -1.030 113.529 114.554 0.008 0.000 2.916 135 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 135 T C 0.743 175.444 174.700 0.001 0.000 1.025 135 T CA 0.731 62.834 62.100 0.005 0.000 1.142 135 T CB 1.210 70.080 68.868 0.003 0.000 0.947 135 T HN 0.471 nan 8.240 nan 0.000 0.544 136 A N 3.998 126.818 122.820 0.000 0.000 1.595 136 A HA 0.203 4.523 4.320 -0.000 0.000 0.199 136 A C 1.535 179.121 177.584 0.003 0.000 1.987 136 A CA -0.091 51.948 52.037 0.003 0.000 1.632 136 A CB -0.257 18.744 19.000 0.002 0.000 1.535 136 A HN 0.658 nan 8.150 nan 0.000 0.299 137 E N 0.058 120.258 120.200 -0.001 0.000 2.460 137 E HA 0.047 4.397 4.350 -0.000 0.000 0.200 137 E C 1.658 178.256 176.600 -0.004 0.000 1.011 137 E CA 0.352 56.751 56.400 -0.001 0.000 0.912 137 E CB 0.470 30.168 29.700 -0.003 0.000 0.953 137 E HN 0.688 nan 8.360 nan 0.000 0.494 138 Q N 0.592 120.386 119.800 -0.009 0.000 2.167 138 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 138 Q C 2.125 178.123 176.000 -0.003 0.000 0.970 138 Q CA 0.917 56.710 55.803 -0.017 0.000 0.855 138 Q CB 0.246 28.970 28.738 -0.023 0.000 0.911 138 Q HN 0.047 nan 8.270 nan 0.000 0.438 139 V N 0.701 120.618 119.914 0.006 0.000 2.295 139 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 139 V C 2.163 178.269 176.094 0.019 0.000 1.049 139 V CA 2.089 64.398 62.300 0.015 0.000 1.024 139 V CB -0.587 31.245 31.823 0.015 0.000 0.648 139 V HN 0.448 nan 8.190 nan 0.000 0.447 140 E N -0.178 120.031 120.200 0.015 0.000 2.085 140 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 140 E C 2.219 178.833 176.600 0.023 0.000 0.994 140 E CA 1.197 57.607 56.400 0.018 0.000 0.801 140 E CB -0.028 29.680 29.700 0.013 0.000 0.743 140 E HN 0.357 nan 8.360 nan 0.000 0.453 141 L N 0.650 121.884 121.223 0.018 0.000 2.141 141 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 141 L C 2.426 179.327 176.870 0.052 0.000 1.094 141 L CA 0.824 55.679 54.840 0.026 0.000 0.763 141 L CB -0.786 41.274 42.059 0.003 0.000 0.908 141 L HN 0.267 nan 8.230 nan 0.000 0.437 142 L N -0.632 120.621 121.223 0.049 0.000 2.095 142 L HA -0.051 4.288 4.340 -0.000 0.000 0.204 142 L C 1.883 178.799 176.870 0.076 0.000 1.080 142 L CA 0.962 55.851 54.840 0.081 0.000 0.759 142 L CB -0.642 41.457 42.059 0.067 0.000 0.914 142 L HN 0.372 nan 8.230 nan 0.000 0.439 146 I N 2.132 122.739 120.570 0.061 0.000 2.252 146 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 146 I C 2.111 178.250 176.117 0.037 0.000 1.102 146 I CA 1.590 62.918 61.300 0.047 0.000 1.385 146 I CB -0.211 37.816 38.000 0.045 0.000 1.064 146 I HN 0.332 nan 8.210 nan 0.000 0.414 147 N N 0.744 119.465 118.700 0.035 0.000 2.166 147 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 147 N C 1.650 177.175 175.510 0.026 0.000 1.019 147 N CA 1.245 54.311 53.050 0.028 0.000 0.856 147 N CB -0.289 38.213 38.487 0.026 0.000 0.993 147 N HN 0.477 nan 8.380 nan 0.000 0.426 148 E N 0.557 120.775 120.200 0.030 0.000 2.106 148 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 148 E C 1.967 178.582 176.600 0.024 0.000 0.984 148 E CA 0.553 56.968 56.400 0.027 0.000 0.806 148 E CB -0.010 29.709 29.700 0.031 0.000 0.750 148 E HN 0.348 nan 8.360 nan 0.000 0.458 149 I N 0.720 121.307 120.570 0.027 0.000 2.286 149 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 149 I C 2.271 178.401 176.117 0.022 0.000 1.104 149 I CA 0.958 62.273 61.300 0.025 0.000 1.397 149 I CB -0.094 37.923 38.000 0.028 0.000 1.072 149 I HN 0.092 nan 8.210 nan 0.000 0.417 150 I N -0.278 120.305 120.570 0.022 0.000 2.333 150 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 150 I C 1.558 177.684 176.117 0.015 0.000 1.106 150 I CA 0.246 61.558 61.300 0.020 0.000 1.411 150 I CB -0.116 37.896 38.000 0.020 0.000 1.082 150 I HN 0.085 nan 8.210 nan 0.000 0.420 151 S N 0.956 116.665 115.700 0.015 0.000 2.673 151 S HA 0.087 4.557 4.470 -0.000 0.000 0.308 151 S C 1.220 175.824 174.600 0.007 0.000 1.246 151 S CA 0.773 58.979 58.200 0.011 0.000 1.077 151 S CB -0.090 63.117 63.200 0.012 0.000 0.814 151 S HN 0.738 nan 8.310 nan 0.000 0.503 152 G N 3.629 112.431 108.800 0.003 0.000 2.184 152 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 152 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 152 G C 0.441 175.340 174.900 -0.001 0.000 0.975 152 G CA 0.497 45.597 45.100 -0.001 0.000 0.642 152 G HN 1.120 nan 8.290 nan 0.000 0.536 153 S N 0.081 115.783 115.700 0.003 0.000 3.009 153 S HA 0.365 4.834 4.470 -0.000 0.000 0.254 153 S C 0.464 175.069 174.600 0.009 0.000 1.004 153 S CA -0.021 58.183 58.200 0.006 0.000 1.119 153 S CB 0.865 64.073 63.200 0.013 0.000 1.075 153 S HN 0.604 nan 8.310 nan 0.000 0.618 157 V N 3.511 123.452 119.914 0.045 0.000 2.283 157 V HA -0.019 4.100 4.120 -0.000 0.000 0.243 157 V C 2.162 178.292 176.094 0.060 0.000 1.039 157 V CA 2.154 64.483 62.300 0.047 0.000 1.016 157 V CB -0.668 31.175 31.823 0.033 0.000 0.650 157 V HN 0.471 nan 8.190 nan 0.000 0.449 158 N N 0.629 119.365 118.700 0.061 0.000 2.223 158 N HA -0.100 4.639 4.740 -0.000 0.000 0.185 158 N C 1.770 177.354 175.510 0.124 0.000 1.016 158 N CA 1.553 54.649 53.050 0.077 0.000 0.863 158 N CB -0.425 38.103 38.487 0.068 0.000 0.983 158 N HN 0.500 nan 8.380 nan 0.000 0.429 159 A N 0.392 123.304 122.820 0.154 0.000 1.897 159 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 159 A C 2.376 180.116 177.584 0.262 0.000 1.181 159 A CA 1.662 53.865 52.037 0.277 0.000 0.620 159 A CB -1.101 18.042 19.000 0.238 0.000 0.821 159 A HN 0.324 nan 8.150 nan 0.000 0.443 160 G N 0.055 108.963 108.800 0.179 0.000 2.418 160 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 160 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 160 G C 1.533 176.490 174.900 0.096 0.000 1.158 160 G CA 1.161 46.349 45.100 0.146 0.000 0.771 160 G HN 0.458 nan 8.290 nan 0.000 0.545 161 I N 1.030 121.644 120.570 0.072 0.000 2.133 161 I HA -0.153 4.017 4.170 -0.000 0.000 0.238 161 I C 2.379 178.517 176.117 0.035 0.000 1.074 161 I CA 0.966 62.289 61.300 0.039 0.000 1.342 161 I CB -0.273 37.744 38.000 0.028 0.000 1.053 161 I HN 0.044 nan 8.210 nan 0.000 0.404 162 N N 0.644 119.374 118.700 0.051 0.000 2.334 162 N HA -0.159 4.581 4.740 -0.000 0.000 0.187 162 N C 1.682 177.168 175.510 -0.040 0.000 1.016 162 N CA 1.706 54.770 53.050 0.023 0.000 0.879 162 N CB -0.392 38.133 38.487 0.064 0.000 0.965 162 N HN 0.426 nan 8.380 nan 0.000 0.438 163 S N -1.473 114.203 115.700 -0.041 0.000 2.539 163 S HA 0.441 4.911 4.470 -0.000 0.000 0.221 163 S C 1.713 176.318 174.600 0.008 0.000 0.987 163 S CA 0.092 58.212 58.200 -0.134 0.000 0.929 163 S CB 0.391 63.404 63.200 -0.312 0.000 0.832 163 S HN 0.249 nan 8.310 nan 0.000 0.492 164 A N 2.908 125.747 122.820 0.031 0.000 1.908 164 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 164 A C 2.061 179.675 177.584 0.050 0.000 1.181 164 A CA 1.617 53.683 52.037 0.048 0.000 0.627 164 A CB -0.682 18.332 19.000 0.023 0.000 0.818 164 A HN 0.540 nan 8.150 nan 0.000 0.445 165 I N -0.263 120.325 120.570 0.030 0.000 2.252 165 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 165 I C 2.524 178.685 176.117 0.074 0.000 1.102 165 I CA 1.100 62.419 61.300 0.031 0.000 1.385 165 I CB -1.573 36.431 38.000 0.007 0.000 1.064 165 I HN 0.349 nan 8.210 nan 0.000 0.414 166 Q N 0.987 120.851 119.800 0.106 0.000 2.084 166 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 166 Q C 1.436 177.697 176.000 0.436 0.000 0.978 166 Q CA 1.021 56.981 55.803 0.261 0.000 0.844 166 Q CB -0.592 28.218 28.738 0.120 0.000 0.898 166 Q HN 0.510 nan 8.270 nan 0.000 0.426 170 F N 0.927 120.831 119.950 -0.077 0.000 2.325 170 F HA 0.105 4.632 4.527 -0.000 0.000 0.299 170 F C 2.266 177.922 175.800 -0.240 0.000 1.090 170 F CA 1.615 59.520 58.000 -0.159 0.000 1.392 170 F CB -0.427 38.467 39.000 -0.177 0.000 1.053 170 F HN 0.212 nan 8.300 nan 0.000 0.521 171 G N -0.338 108.430 108.800 -0.054 0.000 2.421 171 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.216 171 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.216 171 G C 1.027 175.879 174.900 -0.080 0.000 1.171 171 G CA 0.374 45.411 45.100 -0.104 0.000 0.775 171 G HN 0.295 nan 8.290 nan 0.000 0.543 177 E N 2.916 123.122 120.200 0.009 0.000 2.290 177 E HA 0.372 4.722 4.350 -0.000 0.000 0.277 177 E C -1.902 174.689 176.600 -0.015 0.000 1.035 177 E CA -1.334 55.071 56.400 0.007 0.000 0.873 177 E CB 1.218 30.935 29.700 0.029 0.000 1.029 177 E HN 0.283 nan 8.360 nan 0.000 0.419 178 P HA -0.247 nan 4.420 nan 0.000 0.216 178 P C 0.682 177.977 177.300 -0.008 0.000 1.153 178 P CA 1.696 64.774 63.100 -0.036 0.000 0.858 178 P CB 0.103 31.798 31.700 -0.008 0.000 0.789 179 Q N -1.316 118.500 119.800 0.027 0.000 2.291 179 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 179 Q C 1.681 177.725 176.000 0.074 0.000 0.976 179 Q CA 1.382 57.218 55.803 0.056 0.000 0.875 179 Q CB -1.409 27.366 28.738 0.061 0.000 0.927 179 Q HN 0.148 nan 8.270 nan 0.000 0.450 180 L N -0.058 121.206 121.223 0.069 0.000 2.156 180 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 180 L C 1.996 178.955 176.870 0.148 0.000 1.095 180 L CA 1.319 56.237 54.840 0.131 0.000 0.770 180 L CB -0.471 41.687 42.059 0.165 0.000 0.914 180 L HN 0.319 nan 8.230 nan 0.000 0.439 181 L N -1.322 119.875 121.223 -0.044 0.000 2.179 181 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 181 L C 2.636 179.559 176.870 0.088 0.000 1.096 181 L CA 0.687 55.343 54.840 -0.307 0.000 0.779 181 L CB -0.383 41.136 42.059 -0.899 0.000 0.922 181 L HN 0.245 nan 8.230 nan 0.000 0.443 182 R N 0.739 121.330 120.500 0.151 0.000 2.075 182 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 182 R C 2.322 178.780 176.300 0.264 0.000 1.126 182 R CA 1.379 57.628 56.100 0.249 0.000 0.963 182 R CB -0.170 30.227 30.300 0.162 0.000 0.858 182 R HN 0.284 nan 8.270 nan 0.000 0.435 183 A N 0.346 123.294 122.820 0.213 0.000 1.930 183 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 183 A C 2.469 180.224 177.584 0.285 0.000 1.175 183 A CA 1.406 53.569 52.037 0.211 0.000 0.627 183 A CB -1.144 17.960 19.000 0.173 0.000 0.815 183 A HN 0.651 nan 8.150 nan 0.000 0.443 184 C N -1.839 117.670 119.300 0.350 0.000 2.432 184 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 184 C C 2.445 177.732 174.990 0.495 0.000 1.249 184 C CA 1.387 60.674 59.018 0.448 0.000 1.725 184 C CB -1.289 26.633 27.740 0.304 0.000 2.028 184 C HN 0.702 nan 8.230 nan 0.000 0.477 185 Y N 1.246 121.760 120.300 0.357 0.000 2.314 185 Y HA 0.072 4.621 4.550 -0.000 0.000 0.293 185 Y C 2.596 178.663 175.900 0.278 0.000 1.129 185 Y CA 1.654 59.916 58.100 0.271 0.000 1.201 185 Y CB -0.487 38.034 38.460 0.101 0.000 0.999 185 Y HN 0.262 nan 8.280 nan 0.000 0.541 186 R N -0.607 120.002 120.500 0.183 0.000 2.066 186 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 186 R C 2.579 178.917 176.300 0.063 0.000 1.131 186 R CA 1.215 57.353 56.100 0.064 0.000 0.955 186 R CB -0.895 29.479 30.300 0.124 0.000 0.851 186 R HN 0.475 nan 8.270 nan 0.000 0.432 187 G N 0.187 109.089 108.800 0.169 0.000 2.432 187 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 187 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 187 G C 1.214 176.218 174.900 0.173 0.000 1.135 187 G CA 0.398 45.602 45.100 0.173 0.000 0.767 187 G HN 0.291 nan 8.290 nan 0.000 0.550 188 F N 1.999 122.022 119.950 0.121 0.000 2.206 188 F HA 0.065 4.592 4.527 -0.001 0.000 0.298 188 F C 2.367 178.159 175.800 -0.013 0.000 1.090 188 F CA 1.306 59.380 58.000 0.124 0.000 1.323 188 F CB -0.019 39.159 39.000 0.297 0.000 1.028 188 F HN 0.222 nan 8.300 nan 0.000 0.492 189 I N -2.396 118.082 120.570 -0.153 0.000 3.226 189 I HA 0.042 4.212 4.170 -0.000 0.000 0.277 189 I C 1.527 177.526 176.117 -0.197 0.000 1.243 189 I CA 0.922 62.078 61.300 -0.240 0.000 1.459 189 I CB -0.232 37.628 38.000 -0.233 0.000 1.093 189 I HN 0.113 nan 8.210 nan 0.000 0.453 190 M N 1.244 120.759 119.600 -0.142 0.000 2.308 190 M HA 0.351 4.831 4.480 -0.000 0.000 0.269 190 M C 1.241 177.481 176.300 -0.100 0.000 1.040 190 M CA -0.063 55.173 55.300 -0.107 0.000 1.024 190 M CB 0.782 33.345 32.600 -0.061 0.000 1.465 190 M HN 0.326 nan 8.290 nan 0.000 0.517 191 G N 0.814 109.547 108.800 -0.111 0.000 2.634 191 G HA2 0.046 4.005 3.960 -0.000 0.000 0.255 191 G HA3 0.046 4.005 3.960 -0.000 0.000 0.255 191 G C -0.042 174.784 174.900 -0.122 0.000 1.205 191 G CA -0.106 44.938 45.100 -0.094 0.000 0.884 191 G HN 0.295 nan 8.290 nan 0.000 0.549 192 N N -0.916 117.727 118.700 -0.095 0.000 2.517 192 N HA 0.153 4.892 4.740 -0.000 0.000 0.285 192 N C -0.019 175.443 175.510 -0.080 0.000 1.528 192 N CA -0.483 52.509 53.050 -0.097 0.000 0.892 192 N CB -0.043 38.395 38.487 -0.082 0.000 1.356 192 N HN 0.585 nan 8.380 nan 0.000 0.495 193 I N -1.957 118.562 120.570 -0.086 0.000 2.822 193 I HA 0.653 4.823 4.170 -0.000 0.000 0.312 193 I C 0.776 176.847 176.117 -0.078 0.000 1.011 193 I CA -0.996 60.263 61.300 -0.068 0.000 1.105 193 I CB 1.514 39.478 38.000 -0.060 0.000 1.291 193 I HN 0.005 nan 8.210 nan 0.000 0.474 194 S N 1.773 117.440 115.700 -0.056 0.000 2.624 194 S HA 0.188 4.658 4.470 -0.000 0.000 0.263 194 S C 0.950 175.517 174.600 -0.055 0.000 1.287 194 S CA 0.005 58.174 58.200 -0.051 0.000 0.990 194 S CB 1.039 64.216 63.200 -0.039 0.000 0.950 194 S HN 0.759 nan 8.310 nan 0.000 0.561 195 T N 1.675 116.205 114.554 -0.040 0.000 2.720 195 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 195 T C 1.833 176.527 174.700 -0.009 0.000 1.037 195 T CA 2.113 64.201 62.100 -0.020 0.000 1.144 195 T CB -0.922 67.938 68.868 -0.014 0.000 0.864 195 T HN 0.810 nan 8.240 nan 0.000 0.444 196 T N 1.747 116.295 114.554 -0.011 0.000 2.857 196 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 196 T C 1.668 176.403 174.700 0.058 0.000 1.048 196 T CA 0.924 63.046 62.100 0.037 0.000 1.139 196 T CB -0.300 68.586 68.868 0.029 0.000 0.874 196 T HN 0.303 nan 8.240 nan 0.000 0.455 197 D N 0.850 121.259 120.400 0.015 0.000 2.117 197 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 197 D C 2.301 178.564 176.300 -0.061 0.000 0.982 197 D CA 0.981 54.987 54.000 0.009 0.000 0.828 197 D CB -0.301 40.498 40.800 -0.002 0.000 0.967 197 D HN 0.246 nan 8.370 nan 0.000 0.464 198 Q N -0.256 119.457 119.800 -0.145 0.000 2.096 198 Q HA -0.198 4.141 4.340 -0.000 0.000 0.204 198 Q C 1.981 177.665 176.000 -0.527 0.000 0.982 198 Q CA 1.355 56.918 55.803 -0.401 0.000 0.850 198 Q CB -0.620 27.863 28.738 -0.426 0.000 0.901 198 Q HN 0.372 nan 8.270 nan 0.000 0.422 199 Y N -0.312 119.802 120.300 -0.309 0.000 2.242 199 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 199 Y C 1.802 177.716 175.900 0.024 0.000 1.137 199 Y CA 1.484 59.536 58.100 -0.080 0.000 1.181 199 Y CB -0.015 38.463 38.460 0.030 0.000 0.989 199 Y HN 0.154 nan 8.280 nan 0.000 0.527 200 I N -0.162 120.465 120.570 0.095 0.000 2.315 200 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 200 I C 2.499 178.643 176.117 0.046 0.000 1.117 200 I CA 1.626 62.970 61.300 0.073 0.000 1.404 200 I CB -0.324 37.732 38.000 0.094 0.000 1.071 200 I HN 0.288 nan 8.210 nan 0.000 0.419 201 E N 0.583 120.780 120.200 -0.005 0.000 2.047 201 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 201 E C 2.150 178.837 176.600 0.145 0.000 0.987 201 E CA 1.386 57.797 56.400 0.020 0.000 0.799 201 E CB -0.105 29.567 29.700 -0.046 0.000 0.752 201 E HN 0.401 nan 8.360 nan 0.000 0.449 202 W N 1.347 122.698 121.300 0.086 0.000 2.335 202 W HA -0.161 4.498 4.660 -0.001 0.000 0.311 202 W C 2.356 178.934 176.519 0.098 0.000 1.213 202 W CA 0.438 57.891 57.345 0.179 0.000 1.274 202 W CB -1.243 28.287 29.460 0.116 0.000 1.148 202 W HN 0.219 nan 8.180 nan 0.000 0.498 203 L N 0.138 121.472 121.223 0.185 0.000 2.043 203 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 203 L C 2.315 179.253 176.870 0.113 0.000 1.075 203 L CA 2.238 57.133 54.840 0.091 0.000 0.752 203 L CB -1.194 40.887 42.059 0.037 0.000 0.891 203 L HN 0.055 nan 8.230 nan 0.000 0.432 204 G N -0.766 108.089 108.800 0.091 0.000 2.404 204 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.214 204 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.214 204 G C 1.301 176.199 174.900 -0.003 0.000 1.189 204 G CA 0.561 45.691 45.100 0.051 0.000 0.789 204 G HN 0.338 nan 8.290 nan 0.000 0.533 205 N N 0.587 119.249 118.700 -0.065 0.000 2.058 205 N HA -0.050 4.689 4.740 -0.000 0.000 0.191 205 N C 1.816 177.078 175.510 -0.414 0.000 1.037 205 N CA 1.164 54.016 53.050 -0.330 0.000 0.848 205 N CB -0.449 37.668 38.487 -0.617 0.000 1.021 205 N HN 0.379 nan 8.380 nan 0.000 0.422 206 F N -0.475 119.534 119.950 0.098 0.000 2.656 206 F HA 0.397 4.924 4.527 -0.000 0.000 0.291 206 F C 1.481 177.339 175.800 0.097 0.000 1.122 206 F CA 0.404 58.466 58.000 0.104 0.000 1.427 206 F CB -0.030 39.012 39.000 0.070 0.000 1.125 206 F HN 0.070 nan 8.300 nan 0.000 0.583 207 G N -0.176 108.740 108.800 0.193 0.000 2.497 207 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.686 207 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.686 207 G C -0.106 174.848 174.900 0.090 0.000 1.288 207 G CA -0.499 44.662 45.100 0.101 0.000 0.899 207 G HN 0.026 nan 8.290 nan 0.000 0.608 208 F N 1.994 121.912 119.950 -0.054 0.000 2.075 208 F HA -0.108 4.419 4.527 -0.000 0.000 0.297 208 F C 2.761 178.496 175.800 -0.108 0.000 1.113 208 F CA 2.644 60.603 58.000 -0.068 0.000 1.218 208 F CB -0.114 38.855 39.000 -0.051 0.000 0.984 208 F HN 0.662 nan 8.300 nan 0.000 0.472 209 N N -0.440 118.231 118.700 -0.048 0.000 2.192 209 N HA -0.260 4.480 4.740 -0.000 0.000 0.188 209 N C 1.217 176.648 175.510 -0.132 0.000 1.013 209 N CA 2.157 55.116 53.050 -0.152 0.000 0.863 209 N CB -1.250 37.109 38.487 -0.214 0.000 0.990 209 N HN 0.385 nan 8.380 nan 0.000 0.430 210 H N 0.304 119.328 119.070 -0.077 0.000 2.551 210 H HA 0.199 4.755 4.556 -0.000 0.000 0.271 210 H C 1.819 177.048 175.328 -0.166 0.000 0.984 210 H CA 0.237 56.228 56.048 -0.095 0.000 1.164 210 H CB 0.109 29.847 29.762 -0.040 0.000 1.437 210 H HN 0.546 nan 8.280 nan 0.000 0.550 211 R N 0.143 120.551 120.500 -0.153 0.000 2.105 211 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 211 R C 0.961 177.189 176.300 -0.121 0.000 1.135 211 R CA 1.449 57.409 56.100 -0.233 0.000 0.967 211 R CB -0.402 29.648 30.300 -0.417 0.000 0.861 211 R HN 0.278 nan 8.270 nan 0.000 0.442 212 H N 0.606 119.651 119.070 -0.042 0.000 2.415 212 H HA 0.090 4.646 4.556 -0.000 0.000 0.297 212 H C 1.961 177.269 175.328 -0.033 0.000 1.048 212 H CA 1.597 57.648 56.048 0.006 0.000 1.365 212 H CB -0.276 29.494 29.762 0.013 0.000 1.421 212 H HN 0.254 nan 8.280 nan 0.000 0.533 213 T N 1.336 115.931 114.554 0.068 0.000 2.867 213 T HA -0.092 4.257 4.350 -0.000 0.000 0.268 213 T C 2.144 176.737 174.700 -0.178 0.000 1.057 213 T CA 0.825 62.932 62.100 0.013 0.000 1.136 213 T CB -0.254 68.634 68.868 0.033 0.000 0.874 213 T HN 0.088 nan 8.240 nan 0.000 0.466 214 I N 1.481 121.864 120.570 -0.311 0.000 2.361 214 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 214 I C 2.356 178.099 176.117 -0.623 0.000 1.133 214 I CA 0.697 61.632 61.300 -0.609 0.000 1.413 214 I CB -0.244 37.250 38.000 -0.843 0.000 1.073 214 I HN 0.149 nan 8.210 nan 0.000 0.424 215 V N -0.070 119.616 119.914 -0.379 0.000 2.871 215 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 215 V C 2.039 177.981 176.094 -0.254 0.000 1.082 215 V CA 1.758 63.890 62.300 -0.279 0.000 1.105 215 V CB -0.740 31.112 31.823 0.049 0.000 0.713 215 V HN 0.402 nan 8.190 nan 0.000 0.473 216 N N 0.552 119.123 118.700 -0.216 0.000 2.171 216 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 216 N C 1.564 176.812 175.510 -0.437 0.000 1.021 216 N CA 1.905 54.851 53.050 -0.174 0.000 0.854 216 N CB -0.650 37.855 38.487 0.031 0.000 0.994 216 N HN 0.695 nan 8.380 nan 0.000 0.426 217 F N 1.565 120.907 119.950 -1.014 0.000 2.171 217 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 217 F C 1.863 177.206 175.800 -0.762 0.000 1.090 217 F CA 0.892 57.996 58.000 -1.493 0.000 1.293 217 F CB -0.297 37.795 39.000 -1.513 0.000 1.013 217 F HN -0.206 nan 8.300 nan 0.000 0.486 218 V N 0.618 120.022 119.914 -0.849 0.000 2.379 218 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 218 V C 2.422 178.232 176.094 -0.472 0.000 1.044 218 V CA 2.094 63.983 62.300 -0.684 0.000 1.036 218 V CB -0.722 30.753 31.823 -0.579 0.000 0.664 218 V HN 0.461 nan 8.190 nan 0.000 0.453 219 E N -0.278 119.696 120.200 -0.377 0.000 2.051 219 E HA -0.247 4.102 4.350 -0.000 0.000 0.192 219 E C 2.311 178.763 176.600 -0.246 0.000 0.991 219 E CA 1.175 57.440 56.400 -0.224 0.000 0.799 219 E CB -0.027 29.584 29.700 -0.149 0.000 0.748 219 E HN 0.511 nan 8.360 nan 0.000 0.449 220 Q N 0.170 119.790 119.800 -0.300 0.000 2.119 220 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 220 Q C 2.356 178.147 176.000 -0.349 0.000 0.972 220 Q CA 1.223 56.892 55.803 -0.224 0.000 0.847 220 Q CB -0.113 28.596 28.738 -0.047 0.000 0.903 220 Q HN 0.193 nan 8.270 nan 0.000 0.433 221 S N 1.161 116.473 115.700 -0.647 0.000 2.383 221 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 221 S C 1.883 176.107 174.600 -0.628 0.000 1.026 221 S CA 0.634 58.314 58.200 -0.866 0.000 0.981 221 S CB -0.202 62.001 63.200 -1.662 0.000 0.818 221 S HN 0.224 nan 8.310 nan 0.000 0.472 222 L N 2.150 123.161 121.223 -0.353 0.000 2.017 222 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 222 L C 1.866 178.635 176.870 -0.168 0.000 1.073 222 L CA 1.551 56.369 54.840 -0.036 0.000 0.745 222 L CB -0.717 41.392 42.059 0.084 0.000 0.894 222 L HN 0.267 nan 8.230 nan 0.000 0.432 223 I N -1.551 118.908 120.570 -0.186 0.000 2.118 223 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 223 I C 2.366 178.377 176.117 -0.176 0.000 1.070 223 I CA 1.554 62.748 61.300 -0.177 0.000 1.327 223 I CB -0.503 37.415 38.000 -0.137 0.000 1.034 223 I HN 0.084 nan 8.210 nan 0.000 0.405 224 V N 0.521 120.333 119.914 -0.170 0.000 2.343 224 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 224 V C 2.277 178.309 176.094 -0.104 0.000 1.051 224 V CA 2.182 64.402 62.300 -0.133 0.000 1.036 224 V CB -0.652 31.088 31.823 -0.139 0.000 0.654 224 V HN 0.475 nan 8.190 nan 0.000 0.451 225 D N -0.091 120.251 120.400 -0.096 0.000 2.104 225 D HA -0.206 4.433 4.640 -0.000 0.000 0.194 225 D C 2.162 178.463 176.300 0.002 0.000 0.994 225 D CA 1.715 55.744 54.000 0.049 0.000 0.830 225 D CB -0.182 40.762 40.800 0.240 0.000 0.959 225 D HN 0.353 nan 8.370 nan 0.000 0.452 226 M N -0.102 119.317 119.600 -0.301 0.000 2.358 226 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 226 M C 0.855 177.050 176.300 -0.174 0.000 1.064 226 M CA 0.976 55.987 55.300 -0.482 0.000 1.093 226 M CB 0.113 32.308 32.600 -0.675 0.000 1.401 226 M HN -0.093 nan 8.290 nan 0.000 0.440 227 D N -0.221 120.109 120.400 -0.117 0.000 2.360 227 D HA 0.119 4.759 4.640 -0.000 0.000 0.210 227 D C 0.341 176.623 176.300 -0.030 0.000 1.047 227 D CA 0.230 54.188 54.000 -0.069 0.000 0.854 227 D CB 0.324 41.079 40.800 -0.075 0.000 0.936 227 D HN 0.114 nan 8.370 nan 0.000 0.514 228 S N 0.983 116.680 115.700 -0.005 0.000 2.589 228 S HA 0.089 4.559 4.470 -0.000 0.000 0.265 228 S C 0.688 175.302 174.600 0.024 0.000 1.342 228 S CA -0.477 57.731 58.200 0.014 0.000 1.005 228 S CB 1.234 64.459 63.200 0.042 0.000 0.909 228 S HN 0.296 nan 8.310 nan 0.000 0.555 232 S N -1.489 114.303 115.700 0.152 0.000 2.447 232 S HA 0.038 4.508 4.470 -0.000 0.000 0.233 232 S C 0.702 175.188 174.600 -0.189 0.000 1.006 232 S CA 0.718 58.927 58.200 0.014 0.000 0.957 232 S CB -0.354 62.898 63.200 0.087 0.000 0.773 232 S HN 0.541 nan 8.310 nan 0.000 0.507 233 C N 1.650 120.637 119.300 -0.522 0.000 3.044 233 C HA 0.715 5.175 4.460 -0.000 0.000 0.315 233 C C 0.205 174.858 174.990 -0.561 0.000 1.320 233 C CA -1.150 57.452 59.018 -0.695 0.000 1.582 233 C CB 1.409 28.483 27.740 -1.109 0.000 2.039 233 C HN 0.748 nan 8.230 nan 0.000 0.466 234 N N 0.662 119.190 118.700 -0.287 0.000 2.418 234 N HA 0.535 5.275 4.740 -0.000 0.000 0.283 234 N C 0.770 176.280 175.510 0.001 0.000 1.267 234 N CA 0.032 53.045 53.050 -0.062 0.000 0.975 234 N CB 0.288 38.803 38.487 0.047 0.000 1.167 234 N HN 0.716 nan 8.380 nan 0.000 0.581 235 A N -0.867 122.003 122.820 0.083 0.000 1.877 235 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 235 A C 1.849 179.410 177.584 -0.039 0.000 1.186 235 A CA 1.241 53.295 52.037 0.028 0.000 0.620 235 A CB -1.475 17.422 19.000 -0.172 0.000 0.822 235 A HN 0.710 nan 8.150 nan 0.000 0.443 236 Y N 0.288 120.634 120.300 0.077 0.000 2.293 236 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 236 Y C 2.461 178.453 175.900 0.154 0.000 1.137 236 Y CA 1.616 59.762 58.100 0.076 0.000 1.202 236 Y CB -0.278 38.234 38.460 0.087 0.000 0.990 236 Y HN 0.446 nan 8.280 nan 0.000 0.537 237 E N -0.970 119.380 120.200 0.250 0.000 2.107 237 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 237 E C 1.667 178.366 176.600 0.165 0.000 0.982 237 E CA 0.847 57.362 56.400 0.191 0.000 0.809 237 E CB -0.294 29.386 29.700 -0.033 0.000 0.756 237 E HN 0.345 nan 8.360 nan 0.000 0.459 238 F N 0.892 120.911 119.950 0.115 0.000 2.293 238 F HA -0.021 4.506 4.527 -0.001 0.000 0.300 238 F C 2.367 178.203 175.800 0.061 0.000 1.086 238 F CA 1.149 59.199 58.000 0.083 0.000 1.375 238 F CB -0.842 38.185 39.000 0.044 0.000 1.045 238 F HN 0.043 nan 8.300 nan 0.000 0.516 239 G N -0.957 107.961 108.800 0.196 0.000 2.422 239 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 239 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 239 G C 1.612 176.493 174.900 -0.032 0.000 1.146 239 G CA 0.557 45.665 45.100 0.013 0.000 0.769 239 G HN 0.268 nan 8.290 nan 0.000 0.547 240 F N 0.407 120.410 119.950 0.089 0.000 2.206 240 F HA 0.027 4.553 4.527 -0.000 0.000 0.298 240 F C 2.802 178.631 175.800 0.048 0.000 1.090 240 F CA 0.521 58.550 58.000 0.048 0.000 1.323 240 F CB -0.328 38.680 39.000 0.013 0.000 1.028 240 F HN -0.032 nan 8.300 nan 0.000 0.492 241 V N 0.049 120.123 119.914 0.267 0.000 2.358 241 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 241 V C 2.350 178.613 176.094 0.282 0.000 1.047 241 V CA 1.493 63.938 62.300 0.241 0.000 1.035 241 V CB -0.684 31.328 31.823 0.314 0.000 0.658 241 V HN 0.285 nan 8.190 nan 0.000 0.452 242 L N -0.315 121.039 121.223 0.218 0.000 2.046 242 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 242 L C 1.710 178.657 176.870 0.129 0.000 1.077 242 L CA 0.764 55.695 54.840 0.152 0.000 0.747 242 L CB -0.460 41.647 42.059 0.080 0.000 0.896 242 L HN 0.293 nan 8.230 nan 0.000 0.432 246 I N 1.445 122.092 120.570 0.128 0.000 2.286 246 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 246 I C 2.406 178.556 176.117 0.055 0.000 1.115 246 I CA 1.982 63.324 61.300 0.070 0.000 1.392 246 I CB -0.391 37.635 38.000 0.043 0.000 1.065 246 I HN 0.370 nan 8.210 nan 0.000 0.418 247 A N 0.418 123.280 122.820 0.069 0.000 1.933 247 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 247 A C 1.602 179.200 177.584 0.024 0.000 1.175 247 A CA 0.804 52.859 52.037 0.029 0.000 0.628 247 A CB -0.649 18.372 19.000 0.035 0.000 0.814 247 A HN 0.277 nan 8.150 nan 0.000 0.444 251 I N 0.877 121.323 120.570 -0.207 0.000 2.226 251 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 251 I C 2.401 178.330 176.117 -0.314 0.000 1.100 251 I CA 1.648 62.739 61.300 -0.348 0.000 1.374 251 I CB -0.453 37.212 38.000 -0.559 0.000 1.057 251 I HN 0.363 nan 8.210 nan 0.000 0.413 252 R N 0.508 120.889 120.500 -0.198 0.000 2.096 252 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 252 R C 2.256 178.555 176.300 -0.001 0.000 1.127 252 R CA 1.899 58.011 56.100 0.020 0.000 0.968 252 R CB -0.206 30.166 30.300 0.120 0.000 0.861 252 R HN 0.226 nan 8.270 nan 0.000 0.440 253 T N 0.072 114.606 114.554 -0.033 0.000 2.746 253 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 253 T C 1.830 176.549 174.700 0.031 0.000 1.039 253 T CA 1.810 63.901 62.100 -0.015 0.000 1.142 253 T CB -0.206 68.651 68.868 -0.020 0.000 0.866 253 T HN 0.533 nan 8.240 nan 0.000 0.444 254 S N 1.380 117.099 115.700 0.031 0.000 2.406 254 S HA -0.132 4.337 4.470 -0.000 0.000 0.228 254 S C 1.865 176.584 174.600 0.197 0.000 1.020 254 S CA 1.111 59.379 58.200 0.113 0.000 0.965 254 S CB -0.462 62.804 63.200 0.112 0.000 0.798 254 S HN 0.419 nan 8.310 nan 0.000 0.488 255 D N 1.935 122.443 120.400 0.179 0.000 2.104 255 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 255 D C 1.924 178.398 176.300 0.291 0.000 0.994 255 D CA 1.452 55.628 54.000 0.294 0.000 0.830 255 D CB -0.450 40.568 40.800 0.364 0.000 0.959 255 D HN 0.327 nan 8.370 nan 0.000 0.452 256 V N 0.802 120.828 119.914 0.186 0.000 2.358 256 V HA -0.180 3.939 4.120 -0.000 0.000 0.246 256 V C 2.743 178.907 176.094 0.117 0.000 1.047 256 V CA 1.081 63.455 62.300 0.124 0.000 1.035 256 V CB -0.316 31.515 31.823 0.013 0.000 0.658 256 V HN 0.230 nan 8.190 nan 0.000 0.452 257 I N -0.775 119.872 120.570 0.128 0.000 2.113 257 I HA -0.269 3.901 4.170 -0.000 0.000 0.238 257 I C 2.351 178.566 176.117 0.163 0.000 1.070 257 I CA 1.952 63.327 61.300 0.125 0.000 1.332 257 I CB -0.447 37.630 38.000 0.129 0.000 1.044 257 I HN 0.318 nan 8.210 nan 0.000 0.402 258 F N 1.272 121.246 119.950 0.039 0.000 2.115 258 F HA -0.232 4.294 4.527 -0.000 0.000 0.300 258 F C 1.813 177.608 175.800 -0.009 0.000 1.092 258 F CA 1.277 59.273 58.000 -0.008 0.000 1.245 258 F CB -0.277 38.718 39.000 -0.008 0.000 0.995 258 F HN -0.109 nan 8.300 nan 0.000 0.481 263 E N 1.604 121.728 120.200 -0.128 0.000 2.028 263 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 263 E C 1.996 178.568 176.600 -0.046 0.000 0.988 263 E CA 2.097 58.456 56.400 -0.069 0.000 0.799 263 E CB 0.020 29.695 29.700 -0.042 0.000 0.755 263 E HN 0.410 nan 8.360 nan 0.000 0.447 264 S N -0.619 115.057 115.700 -0.040 0.000 2.419 264 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 264 S C 2.028 176.619 174.600 -0.015 0.000 1.016 264 S CA 1.257 59.447 58.200 -0.016 0.000 0.974 264 S CB -0.212 62.985 63.200 -0.005 0.000 0.786 264 S HN 0.196 nan 8.310 nan 0.000 0.492 265 S N 1.157 116.828 115.700 -0.049 0.000 2.501 265 S HA 0.152 4.622 4.470 -0.000 0.000 0.220 265 S C 0.837 175.392 174.600 -0.075 0.000 0.997 265 S CA 0.596 58.757 58.200 -0.066 0.000 0.919 265 S CB -0.232 62.893 63.200 -0.125 0.000 0.778 265 S HN 0.984 nan 8.310 nan 0.000 0.523 266 S N 0.425 116.091 115.700 -0.056 0.000 3.533 266 S HA -0.192 4.278 4.470 -0.000 0.000 0.347 266 S C 0.553 175.127 174.600 -0.043 0.000 1.101 266 S CA 0.553 58.745 58.200 -0.013 0.000 1.009 266 S CB -2.567 60.671 63.200 0.063 0.000 0.916 266 S HN 0.525 nan 8.310 nan 0.000 0.496 267 L N -0.505 120.601 121.223 -0.194 0.000 2.650 267 L HA 0.309 4.649 4.340 -0.000 0.000 0.235 267 L C 0.974 177.785 176.870 -0.098 0.000 1.149 267 L CA 0.719 55.403 54.840 -0.259 0.000 0.887 267 L CB -0.154 41.720 42.059 -0.308 0.000 1.021 267 L HN 0.488 nan 8.230 nan 0.000 0.441 271 G N 1.046 109.845 108.800 -0.001 0.000 2.157 271 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.239 271 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.239 271 G C 1.094 175.987 174.900 -0.013 0.000 0.982 271 G CA 1.173 46.264 45.100 -0.015 0.000 0.650 271 G HN 0.856 nan 8.290 nan 0.000 0.527 272 S N -0.915 114.786 115.700 0.001 0.000 2.428 272 S HA 0.382 4.852 4.470 -0.000 0.000 0.230 272 S C 0.991 175.591 174.600 0.000 0.000 1.014 272 S CA 0.751 58.954 58.200 0.005 0.000 0.957 272 S CB 0.234 63.446 63.200 0.020 0.000 0.784 272 S HN 0.571 nan 8.310 nan 0.000 0.499 273 L N 1.751 122.971 121.223 -0.005 0.000 2.329 273 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 273 L C -0.000 176.843 176.870 -0.046 0.000 1.014 273 L CA -0.616 54.216 54.840 -0.013 0.000 0.814 273 L CB 2.008 44.066 42.059 -0.002 0.000 1.257 273 L HN 0.142 nan 8.230 nan 0.000 0.424 274 S N 1.640 117.307 115.700 -0.054 0.000 2.475 274 S HA 0.438 4.908 4.470 -0.000 0.000 0.281 274 S C 1.059 175.568 174.600 -0.152 0.000 1.198 274 S CA -0.071 58.059 58.200 -0.117 0.000 1.063 274 S CB 1.691 64.825 63.200 -0.110 0.000 0.972 274 S HN 0.727 nan 8.310 nan 0.000 0.486 275 A N 3.925 126.581 122.820 -0.274 0.000 1.948 275 A HA -0.147 4.172 4.320 -0.000 0.000 0.220 275 A C 2.011 179.433 177.584 -0.271 0.000 1.177 275 A CA 2.054 53.909 52.037 -0.303 0.000 0.636 275 A CB -0.958 17.770 19.000 -0.453 0.000 0.815 275 A HN 1.009 nan 8.150 nan 0.000 0.449 276 E N -0.415 119.487 120.200 -0.496 0.000 2.047 276 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 276 E C 2.115 178.736 176.600 0.037 0.000 0.987 276 E CA 1.273 57.587 56.400 -0.144 0.000 0.799 276 E CB -0.240 29.370 29.700 -0.149 0.000 0.752 276 E HN 0.754 nan 8.360 nan 0.000 0.449 277 Q N -0.209 119.590 119.800 -0.002 0.000 2.167 277 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 277 Q C 2.197 178.262 176.000 0.108 0.000 0.970 277 Q CA 0.785 56.620 55.803 0.054 0.000 0.855 277 Q CB 0.038 28.801 28.738 0.041 0.000 0.911 277 Q HN 0.273 nan 8.270 nan 0.000 0.438 278 L N 0.608 121.916 121.223 0.141 0.000 2.056 278 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 278 L C 2.038 179.155 176.870 0.411 0.000 1.078 278 L CA 1.417 56.434 54.840 0.295 0.000 0.749 278 L CB -0.861 41.343 42.059 0.240 0.000 0.901 278 L HN 0.283 nan 8.230 nan 0.000 0.433 279 L N -1.318 120.129 121.223 0.374 0.000 2.017 279 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 279 L C 2.480 179.365 176.870 0.025 0.000 1.073 279 L CA 1.466 56.500 54.840 0.323 0.000 0.745 279 L CB -0.168 42.132 42.059 0.400 0.000 0.894 279 L HN 0.251 nan 8.230 nan 0.000 0.432 280 L N -0.750 120.457 121.223 -0.027 0.000 2.042 280 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 280 L C 2.500 179.051 176.870 -0.531 0.000 1.076 280 L CA 1.821 56.460 54.840 -0.334 0.000 0.749 280 L CB -0.744 41.182 42.059 -0.221 0.000 0.893 280 L HN 0.280 nan 8.230 nan 0.000 0.432 281 T N -0.032 114.443 114.554 -0.131 0.000 2.720 281 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 281 T C 1.793 176.425 174.700 -0.114 0.000 1.037 281 T CA 1.546 63.653 62.100 0.012 0.000 1.144 281 T CB -0.218 68.738 68.868 0.146 0.000 0.864 281 T HN 0.176 nan 8.240 nan 0.000 0.444 282 L N 0.461 121.534 121.223 -0.251 0.000 2.109 282 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 282 L C 2.063 178.358 176.870 -0.958 0.000 1.086 282 L CA 1.386 55.858 54.840 -0.614 0.000 0.760 282 L CB -0.374 41.047 42.059 -1.063 0.000 0.910 282 L HN 0.234 nan 8.230 nan 0.000 0.437 283 L N -1.825 119.007 121.223 -0.651 0.000 2.093 283 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 283 L C 2.326 179.023 176.870 -0.289 0.000 1.085 283 L CA 0.846 55.396 54.840 -0.483 0.000 0.755 283 L CB -0.643 41.253 42.059 -0.271 0.000 0.904 283 L HN 0.264 nan 8.230 nan 0.000 0.435 284 Y N -0.300 119.922 120.300 -0.129 0.000 2.293 284 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 284 Y C 2.384 178.270 175.900 -0.024 0.000 1.137 284 Y CA 0.540 58.644 58.100 0.007 0.000 1.202 284 Y CB -0.662 37.846 38.460 0.080 0.000 0.990 284 Y HN 0.080 nan 8.280 nan 0.000 0.537 285 I N -1.327 119.227 120.570 -0.026 0.000 2.286 285 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 285 I C 1.815 177.949 176.117 0.028 0.000 1.115 285 I CA 1.048 62.338 61.300 -0.016 0.000 1.392 285 I CB -0.402 37.544 38.000 -0.091 0.000 1.065 285 I HN 0.032 nan 8.210 nan 0.000 0.418 286 F N 0.914 120.739 119.950 -0.210 0.000 2.216 286 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 286 F C 2.570 178.173 175.800 -0.327 0.000 1.085 286 F CA 1.143 58.805 58.000 -0.564 0.000 1.326 286 F CB -1.061 37.587 39.000 -0.587 0.000 1.027 286 F HN 0.174 nan 8.300 nan 0.000 0.497 287 Q N -1.772 117.973 119.800 -0.090 0.000 2.089 287 Q HA -0.043 4.297 4.340 -0.000 0.000 0.195 287 Q C -0.107 175.532 176.000 -0.600 0.000 0.963 287 Q CA 1.034 56.590 55.803 -0.412 0.000 0.834 287 Q CB -0.039 28.337 28.738 -0.603 0.000 0.906 287 Q HN 0.404 nan 8.270 nan 0.000 0.452 288 Y N -0.510 119.860 120.300 0.116 0.000 2.747 288 Y HA 0.264 4.814 4.550 -0.000 0.000 0.362 288 Y C -1.985 173.976 175.900 0.102 0.000 1.026 288 Y CA -2.222 55.932 58.100 0.089 0.000 1.135 288 Y CB 1.014 39.500 38.460 0.044 0.000 1.175 288 Y HN 0.098 nan 8.280 nan 0.000 0.643 289 P HA -0.178 nan 4.420 nan 0.000 0.216 289 P C 1.454 178.832 177.300 0.131 0.000 1.153 289 P CA 1.698 64.925 63.100 0.211 0.000 0.858 289 P CB 0.371 32.206 31.700 0.225 0.000 0.789 290 S N -0.485 115.287 115.700 0.120 0.000 2.442 290 S HA -0.141 4.328 4.470 -0.000 0.000 0.236 290 S C 1.154 175.787 174.600 0.055 0.000 1.007 290 S CA 1.195 59.439 58.200 0.072 0.000 0.965 290 S CB -0.769 62.472 63.200 0.068 0.000 0.773 290 S HN 0.394 nan 8.310 nan 0.000 0.504 291 E N 0.600 120.849 120.200 0.081 0.000 2.496 291 E HA 0.260 4.610 4.350 -0.000 0.000 0.200 291 E C 1.206 177.829 176.600 0.038 0.000 1.016 291 E CA -0.193 56.233 56.400 0.043 0.000 0.962 291 E CB 0.306 30.020 29.700 0.023 0.000 1.071 291 E HN 0.192 nan 8.360 nan 0.000 0.457 292 S N 1.027 116.751 115.700 0.039 0.000 2.370 292 S HA -0.267 4.203 4.470 -0.000 0.000 0.226 292 S C 1.877 176.469 174.600 -0.014 0.000 1.033 292 S CA 1.289 59.495 58.200 0.011 0.000 1.011 292 S CB -0.053 63.151 63.200 0.008 0.000 0.852 292 S HN 0.402 nan 8.310 nan 0.000 0.457 293 E N 0.734 120.923 120.200 -0.019 0.000 2.077 293 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 293 E C 2.243 178.853 176.600 0.016 0.000 0.989 293 E CA 1.248 57.643 56.400 -0.008 0.000 0.800 293 E CB -0.093 29.585 29.700 -0.036 0.000 0.746 293 E HN 0.514 nan 8.360 nan 0.000 0.452 294 Q N 0.611 120.410 119.800 -0.001 0.000 2.079 294 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 294 Q C 2.008 178.003 176.000 -0.007 0.000 0.974 294 Q CA 1.459 57.257 55.803 -0.007 0.000 0.840 294 Q CB -0.153 28.571 28.738 -0.024 0.000 0.898 294 Q HN 0.364 nan 8.270 nan 0.000 0.430 295 I N 0.031 120.599 120.570 -0.004 0.000 2.264 295 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 295 I C 1.185 177.294 176.117 -0.014 0.000 1.111 295 I CA 0.582 61.887 61.300 0.009 0.000 1.382 295 I CB -0.125 37.899 38.000 0.040 0.000 1.060 295 I HN 0.294 nan 8.210 nan 0.000 0.418 296 L N 0.495 121.692 121.223 -0.042 0.000 2.591 296 L HA -0.013 4.327 4.340 -0.000 0.000 0.228 296 L C 2.621 179.471 176.870 -0.033 0.000 1.133 296 L CA 1.347 56.139 54.840 -0.080 0.000 0.880 296 L CB -1.832 40.180 42.059 -0.078 0.000 1.033 296 L HN 0.405 nan 8.230 nan 0.000 0.450 297 T N -2.535 112.018 114.554 -0.001 0.000 2.635 297 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 297 T C 2.053 176.749 174.700 -0.006 0.000 1.040 297 T CA 1.841 63.943 62.100 0.003 0.000 1.156 297 T CB -0.720 68.152 68.868 0.006 0.000 0.863 297 T HN 0.393 nan 8.240 nan 0.000 0.430 298 S N 1.040 116.740 115.700 -0.001 0.000 2.447 298 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 298 S C 2.037 176.640 174.600 0.005 0.000 1.006 298 S CA 0.802 59.005 58.200 0.005 0.000 0.957 298 S CB -0.876 62.334 63.200 0.016 0.000 0.773 298 S HN 0.424 nan 8.310 nan 0.000 0.507 299 V N 2.170 122.082 119.914 -0.003 0.000 2.323 299 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 299 V C 2.569 178.646 176.094 -0.029 0.000 1.041 299 V CA 1.254 63.554 62.300 -0.000 0.000 1.025 299 V CB -0.657 31.169 31.823 0.005 0.000 0.656 299 V HN 0.449 nan 8.190 nan 0.000 0.451 300 I N 0.133 120.662 120.570 -0.068 0.000 2.208 300 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 300 I C 2.595 178.692 176.117 -0.034 0.000 1.097 300 I CA 1.496 62.745 61.300 -0.085 0.000 1.363 300 I CB -1.217 36.720 38.000 -0.104 0.000 1.051 300 I HN 0.382 nan 8.210 nan 0.000 0.413 301 E N 0.539 120.729 120.200 -0.017 0.000 2.267 301 E HA -0.131 4.218 4.350 -0.000 0.000 0.197 301 E C 2.309 178.910 176.600 0.001 0.000 0.998 301 E CA 0.928 57.325 56.400 -0.005 0.000 0.830 301 E CB 0.046 29.745 29.700 -0.001 0.000 0.751 301 E HN 0.388 nan 8.360 nan 0.000 0.491 302 V N 0.595 120.512 119.914 0.005 0.000 2.672 302 V HA -0.109 4.011 4.120 -0.000 0.000 0.242 302 V C 2.424 178.537 176.094 0.032 0.000 1.059 302 V CA 1.281 63.590 62.300 0.016 0.000 1.081 302 V CB -0.160 31.674 31.823 0.018 0.000 0.752 302 V HN 0.261 nan 8.190 nan 0.000 0.472 303 S N 0.720 116.443 115.700 0.037 0.000 2.423 303 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 303 S C 2.004 176.654 174.600 0.082 0.000 1.014 303 S CA 1.170 59.425 58.200 0.090 0.000 0.965 303 S CB -0.525 62.705 63.200 0.051 0.000 0.785 303 S HN 0.504 nan 8.310 nan 0.000 0.495 304 R N 1.231 121.748 120.500 0.028 0.000 2.211 304 R HA 0.014 4.354 4.340 -0.000 0.000 0.240 304 R C 2.527 178.828 176.300 0.002 0.000 1.144 304 R CA 1.153 57.261 56.100 0.014 0.000 0.992 304 R CB -0.719 29.582 30.300 0.002 0.000 0.869 304 R HN 0.625 nan 8.270 nan 0.000 0.462 305 A N 0.014 122.834 122.820 -0.000 0.000 2.019 305 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 305 A C 1.848 179.395 177.584 -0.062 0.000 1.164 305 A CA 1.903 53.927 52.037 -0.021 0.000 0.644 305 A CB -0.023 18.970 19.000 -0.013 0.000 0.805 305 A HN 0.432 nan 8.150 nan 0.000 0.449 306 S N -3.076 112.559 115.700 -0.109 0.000 2.744 306 S HA 0.278 4.748 4.470 -0.000 0.000 0.265 306 S C 0.012 174.308 174.600 -0.506 0.000 1.065 306 S CA -0.422 57.603 58.200 -0.292 0.000 1.191 306 S CB -0.126 62.855 63.200 -0.365 0.000 1.150 306 S HN 0.534 nan 8.310 nan 0.000 0.646 307 H N 1.062 120.129 119.070 -0.005 0.000 2.679 307 H HA 0.660 5.216 4.556 -0.000 0.000 0.360 307 H C -1.033 174.291 175.328 -0.008 0.000 1.105 307 H CA -0.587 55.459 56.048 -0.003 0.000 1.196 307 H CB 1.423 31.179 29.762 -0.009 0.000 1.636 307 H HN 0.106 nan 8.280 nan 0.000 0.531 308 E N 1.265 121.540 120.200 0.126 0.000 2.360 308 E HA -0.012 4.338 4.350 -0.000 0.000 0.269 308 E C 0.278 176.903 176.600 0.041 0.000 1.022 308 E CA 0.023 56.469 56.400 0.077 0.000 0.887 308 E CB 0.580 30.337 29.700 0.095 0.000 0.990 308 E HN 0.560 nan 8.360 nan 0.000 0.426 309 D N 1.381 121.778 120.400 -0.004 0.000 2.200 309 D HA -0.248 4.392 4.640 -0.000 0.000 0.192 309 D C 1.535 177.774 176.300 -0.103 0.000 1.008 309 D CA 2.104 56.050 54.000 -0.090 0.000 0.872 309 D CB -0.127 40.663 40.800 -0.018 0.000 0.923 309 D HN 0.506 nan 8.370 nan 0.000 0.447 310 S N -0.736 114.935 115.700 -0.049 0.000 2.447 310 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 310 S C 2.157 176.750 174.600 -0.012 0.000 1.006 310 S CA 0.585 58.701 58.200 -0.140 0.000 0.957 310 S CB -0.407 62.397 63.200 -0.660 0.000 0.773 310 S HN 0.122 nan 8.310 nan 0.000 0.507 311 V N 1.846 121.783 119.914 0.040 0.000 2.307 311 V HA -0.114 4.005 4.120 -0.000 0.000 0.245 311 V C 2.653 178.769 176.094 0.037 0.000 1.045 311 V CA 1.644 63.985 62.300 0.068 0.000 1.024 311 V CB -0.744 31.125 31.823 0.078 0.000 0.651 311 V HN 0.565 nan 8.190 nan 0.000 0.449 312 V N -1.059 118.841 119.914 -0.025 0.000 2.515 312 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 312 V C 2.251 178.454 176.094 0.181 0.000 1.058 312 V CA 1.907 64.215 62.300 0.013 0.000 1.064 312 V CB -0.622 31.148 31.823 -0.087 0.000 0.675 312 V HN 0.538 nan 8.190 nan 0.000 0.461 313 Y N 0.226 120.599 120.300 0.122 0.000 2.263 313 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 313 Y C 2.794 178.782 175.900 0.146 0.000 1.130 313 Y CA 1.523 59.689 58.100 0.111 0.000 1.179 313 Y CB -0.672 37.780 38.460 -0.013 0.000 0.998 313 Y HN 0.272 nan 8.280 nan 0.000 0.532 314 Q N -0.320 119.631 119.800 0.252 0.000 2.119 314 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 314 Q C 2.165 178.281 176.000 0.194 0.000 0.972 314 Q CA 1.771 57.694 55.803 0.199 0.000 0.847 314 Q CB -0.640 28.206 28.738 0.180 0.000 0.903 314 Q HN 0.422 nan 8.270 nan 0.000 0.433 315 T N 0.167 114.829 114.554 0.180 0.000 2.720 315 T HA -0.166 4.183 4.350 -0.000 0.000 0.268 315 T C 1.541 176.330 174.700 0.149 0.000 1.037 315 T CA 1.392 63.559 62.100 0.111 0.000 1.144 315 T CB -0.321 68.557 68.868 0.016 0.000 0.864 315 T HN 0.323 nan 8.240 nan 0.000 0.444 316 Y N 0.298 120.732 120.300 0.224 0.000 2.243 316 Y HA 0.105 4.655 4.550 -0.001 0.000 0.293 316 Y C 2.142 178.133 175.900 0.151 0.000 1.124 316 Y CA 0.278 58.494 58.100 0.194 0.000 1.159 316 Y CB -0.394 38.161 38.460 0.158 0.000 1.008 316 Y HN 0.082 nan 8.280 nan 0.000 0.527 317 L N 0.040 121.436 121.223 0.289 0.000 1.994 317 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 317 L C 2.560 179.523 176.870 0.156 0.000 1.071 317 L CA 2.343 57.296 54.840 0.188 0.000 0.745 317 L CB -1.158 40.990 42.059 0.148 0.000 0.892 317 L HN 0.273 nan 8.230 nan 0.000 0.431 318 S N -2.150 113.641 115.700 0.151 0.000 2.383 318 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 318 S C 2.039 176.721 174.600 0.136 0.000 1.026 318 S CA 1.279 59.555 58.200 0.126 0.000 0.981 318 S CB -0.800 62.467 63.200 0.112 0.000 0.818 318 S HN 0.486 nan 8.310 nan 0.000 0.472 319 S N 1.097 116.896 115.700 0.165 0.000 2.382 319 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 319 S C 1.900 176.619 174.600 0.199 0.000 1.027 319 S CA 1.208 59.522 58.200 0.190 0.000 0.991 319 S CB -0.504 62.847 63.200 0.252 0.000 0.823 319 S HN 0.440 nan 8.310 nan 0.000 0.469 320 V N 2.635 122.679 119.914 0.216 0.000 2.379 320 V HA -0.127 3.992 4.120 -0.000 0.000 0.245 320 V C 2.208 178.399 176.094 0.161 0.000 1.044 320 V CA 1.339 63.804 62.300 0.275 0.000 1.036 320 V CB -0.727 31.282 31.823 0.311 0.000 0.664 320 V HN 0.404 nan 8.190 nan 0.000 0.453 321 N N 1.156 119.922 118.700 0.109 0.000 2.036 321 N HA -0.191 4.548 4.740 -0.000 0.000 0.195 321 N C 1.614 177.169 175.510 0.075 0.000 1.037 321 N CA 1.885 54.970 53.050 0.059 0.000 0.855 321 N CB -0.293 38.234 38.487 0.067 0.000 1.033 321 N HN 0.785 nan 8.380 nan 0.000 0.423 322 E N -0.397 119.864 120.200 0.102 0.000 2.394 322 E HA 0.212 4.562 4.350 -0.000 0.000 0.191 322 E C -0.375 176.295 176.600 0.116 0.000 1.044 322 E CA -0.219 56.245 56.400 0.107 0.000 0.939 322 E CB 0.219 29.974 29.700 0.091 0.000 1.089 322 E HN -0.065 nan 8.360 nan 0.000 0.456 323 S N 1.920 117.698 115.700 0.129 0.000 2.638 323 S HA 0.410 4.880 4.470 -0.000 0.000 0.298 323 S C -2.475 172.205 174.600 0.135 0.000 1.111 323 S CA -1.405 56.863 58.200 0.114 0.000 1.027 323 S CB 1.332 64.603 63.200 0.119 0.000 1.064 323 S HN 0.084 nan 8.310 nan 0.000 0.525 324 P HA 0.046 nan 4.420 nan 0.000 0.260 324 P C 0.532 177.928 177.300 0.160 0.000 1.185 324 P CA 0.424 63.585 63.100 0.102 0.000 0.763 324 P CB 0.043 31.743 31.700 0.001 0.000 0.776 325 H N 1.701 120.782 119.070 0.018 0.000 2.390 325 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 325 H C 0.534 175.903 175.328 0.069 0.000 1.106 325 H CA 1.361 57.441 56.048 0.055 0.000 1.297 325 H CB -0.107 29.667 29.762 0.021 0.000 1.375 325 H HN 0.548 nan 8.280 nan 0.000 0.509 326 D N 0.611 121.091 120.400 0.133 0.000 2.392 326 D HA -0.044 4.596 4.640 -0.000 0.000 0.228 326 D C 1.521 177.797 176.300 -0.040 0.000 1.003 326 D CA 0.354 54.384 54.000 0.050 0.000 0.917 326 D CB -0.203 40.608 40.800 0.018 0.000 0.890 326 D HN 0.483 nan 8.370 nan 0.000 0.532 327 I N -0.446 120.038 120.570 -0.144 0.000 2.928 327 I HA -0.066 4.103 4.170 -0.000 0.000 0.266 327 I C 0.538 176.364 176.117 -0.484 0.000 1.234 327 I CA 0.336 61.364 61.300 -0.452 0.000 1.483 327 I CB -0.040 37.403 38.000 -0.928 0.000 1.097 327 I HN -0.078 nan 8.210 nan 0.000 0.455 331 E N 1.161 121.370 120.200 0.014 0.000 2.150 331 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 331 E C 2.103 178.660 176.600 -0.072 0.000 0.985 331 E CA 1.477 57.860 56.400 -0.029 0.000 0.814 331 E CB -0.284 29.421 29.700 0.009 0.000 0.752 331 E HN 0.635 nan 8.360 nan 0.000 0.466 332 S N 1.124 116.802 115.700 -0.036 0.000 2.356 332 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 332 S C 1.734 176.297 174.600 -0.061 0.000 1.032 332 S CA 1.064 59.240 58.200 -0.039 0.000 1.005 332 S CB 0.007 63.200 63.200 -0.012 0.000 0.867 332 S HN 0.086 nan 8.310 nan 0.000 0.449 333 E N 0.819 120.996 120.200 -0.038 0.000 2.268 333 E HA -0.041 4.308 4.350 -0.000 0.000 0.195 333 E C 2.161 178.645 176.600 -0.192 0.000 0.995 333 E CA 0.465 56.854 56.400 -0.018 0.000 0.836 333 E CB -0.328 29.431 29.700 0.097 0.000 0.763 333 E HN 0.628 nan 8.360 nan 0.000 0.491 334 R N 0.747 121.003 120.500 -0.407 0.000 2.119 334 R HA -0.065 4.275 4.340 -0.000 0.000 0.222 334 R C 1.764 177.737 176.300 -0.545 0.000 1.088 334 R CA 0.709 56.234 56.100 -0.957 0.000 0.984 334 R CB 0.280 30.079 30.300 -0.834 0.000 0.884 334 R HN -0.037 nan 8.270 nan 0.000 0.447 335 E N 0.773 120.798 120.200 -0.293 0.000 2.106 335 E HA -0.156 4.193 4.350 -0.000 0.000 0.192 335 E C 2.025 178.543 176.600 -0.137 0.000 0.984 335 E CA 0.929 57.220 56.400 -0.181 0.000 0.806 335 E CB -0.095 29.538 29.700 -0.112 0.000 0.750 335 E HN 0.434 nan 8.360 nan 0.000 0.458 336 I N 1.252 121.753 120.570 -0.116 0.000 2.163 336 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 336 I C 2.507 178.591 176.117 -0.055 0.000 1.085 336 I CA 1.245 62.508 61.300 -0.061 0.000 1.347 336 I CB -0.369 37.618 38.000 -0.023 0.000 1.044 336 I HN 0.010 nan 8.210 nan 0.000 0.408 337 A N 0.990 123.762 122.820 -0.080 0.000 1.877 337 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 337 A C 2.284 179.847 177.584 -0.035 0.000 1.186 337 A CA 1.564 53.592 52.037 -0.015 0.000 0.620 337 A CB -0.828 18.204 19.000 0.052 0.000 0.822 337 A HN 0.390 nan 8.150 nan 0.000 0.443 338 I N -0.040 120.472 120.570 -0.097 0.000 2.252 338 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 338 I C 2.081 178.170 176.117 -0.047 0.000 1.102 338 I CA 1.139 62.401 61.300 -0.064 0.000 1.385 338 I CB -0.463 37.478 38.000 -0.098 0.000 1.064 338 I HN 0.282 nan 8.210 nan 0.000 0.414 339 N N 1.055 119.720 118.700 -0.057 0.000 2.142 339 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 339 N C 1.899 177.377 175.510 -0.053 0.000 1.023 339 N CA 1.337 54.359 53.050 -0.047 0.000 0.852 339 N CB -0.240 38.220 38.487 -0.045 0.000 0.998 339 N HN 0.335 nan 8.380 nan 0.000 0.424 340 I N 0.674 121.211 120.570 -0.055 0.000 2.163 340 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 340 I C 1.916 177.960 176.117 -0.122 0.000 1.081 340 I CA 0.819 62.073 61.300 -0.076 0.000 1.353 340 I CB -0.183 37.784 38.000 -0.056 0.000 1.054 340 I HN 0.045 nan 8.210 nan 0.000 0.407 341 L N 0.086 121.254 121.223 -0.091 0.000 2.191 341 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 341 L C 2.635 179.439 176.870 -0.109 0.000 1.103 341 L CA 1.002 55.777 54.840 -0.109 0.000 0.769 341 L CB -0.430 41.638 42.059 0.014 0.000 0.908 341 L HN 0.179 nan 8.230 nan 0.000 0.438 342 R N 0.380 120.841 120.500 -0.065 0.000 2.075 342 R HA -0.160 4.179 4.340 -0.000 0.000 0.226 342 R C 2.325 178.583 176.300 -0.069 0.000 1.114 342 R CA 1.261 57.339 56.100 -0.037 0.000 0.972 342 R CB -0.198 30.095 30.300 -0.013 0.000 0.869 342 R HN 0.368 nan 8.270 nan 0.000 0.437 343 E N 0.162 120.308 120.200 -0.090 0.000 2.118 343 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 343 E C 1.398 177.904 176.600 -0.157 0.000 0.992 343 E CA 1.217 57.560 56.400 -0.096 0.000 0.804 343 E CB 0.011 29.657 29.700 -0.089 0.000 0.741 343 E HN 0.237 nan 8.360 nan 0.000 0.458 344 L N 0.706 121.759 121.223 -0.283 0.000 2.044 344 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 344 L C 2.618 179.272 176.870 -0.360 0.000 1.075 344 L CA 0.862 55.395 54.840 -0.512 0.000 0.747 344 L CB -1.018 40.344 42.059 -1.161 0.000 0.903 344 L HN 0.056 nan 8.230 nan 0.000 0.435 345 V N -0.753 119.009 119.914 -0.253 0.000 2.343 345 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 345 V C 2.472 178.431 176.094 -0.225 0.000 1.051 345 V CA 2.164 64.344 62.300 -0.201 0.000 1.036 345 V CB -0.623 31.155 31.823 -0.075 0.000 0.654 345 V HN 0.488 nan 8.190 nan 0.000 0.451 346 T N -0.418 114.103 114.554 -0.055 0.000 2.674 346 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 346 T C 2.110 176.831 174.700 0.036 0.000 1.039 346 T CA 1.899 64.033 62.100 0.057 0.000 1.150 346 T CB -0.307 68.592 68.868 0.051 0.000 0.864 346 T HN 0.496 nan 8.240 nan 0.000 0.427 347 S N 1.374 117.062 115.700 -0.020 0.000 2.383 347 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 347 S C 2.512 177.118 174.600 0.010 0.000 1.030 347 S CA 0.995 59.191 58.200 -0.005 0.000 1.002 347 S CB -0.536 62.645 63.200 -0.032 0.000 0.829 347 S HN 0.589 nan 8.310 nan 0.000 0.467 348 A N 0.593 123.394 122.820 -0.032 0.000 1.873 348 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 348 A C 1.019 178.620 177.584 0.028 0.000 1.186 348 A CA 0.698 52.721 52.037 -0.023 0.000 0.616 348 A CB -0.737 18.224 19.000 -0.066 0.000 0.823 348 A HN 0.511 nan 8.150 nan 0.000 0.442 353 L N -0.865 120.411 121.223 0.090 0.000 2.554 353 L HA 0.444 4.784 4.340 -0.000 0.000 0.226 353 L C 0.429 177.325 176.870 0.044 0.000 1.137 353 L CA 0.690 55.565 54.840 0.059 0.000 0.863 353 L CB 0.790 42.877 42.059 0.047 0.000 0.985 353 L HN -0.102 nan 8.230 nan 0.000 0.451 354 S N 0.158 115.887 115.700 0.048 0.000 2.386 354 S HA 0.607 5.077 4.470 -0.000 0.000 0.152 354 S C -0.520 174.101 174.600 0.035 0.000 1.511 354 S CA -0.749 57.473 58.200 0.036 0.000 1.246 354 S CB 0.650 63.870 63.200 0.034 0.000 1.338 354 S HN 0.450 nan 8.310 nan 0.000 0.409 355 R N 0.000 120.519 120.500 0.032 0.000 2.786 355 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 355 R CA 0.000 56.118 56.100 0.030 0.000 0.921 355 R CB 0.000 30.314 30.300 0.023 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535