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 2px0_1_B DATA FIRST_RESID 109 DATA SEQUENCE PEPLRKAEKL LQETGIKEST KTNTLKKLLR FSVEAGGLTE ENVVGKLQEI DATA SEQUENCE LCDMLPSADK WQEPIHSKYI VLFGSTGAGK TTTLAKLAAI SMLEKHKKIA DATA SEQUENCE FITTDTYRIA AVEQLKTYAE LLQAPLEVCY TKEEFQQAKE LFSEYDHVFV DATA SEQUENCE DTAGRNFKDP QYIDELKETI PFESSIQSFL VLSATAKYED MKHIVKRFSS DATA SEQUENCE VPVNQYIFTK IDETTSLGSV FNILAESKIG VGFMTNGQNV PEDIQTVSPL DATA SEQUENCE GFVRMLCR 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.296 177.300 -0.006 0.000 1.155 109 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 109 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 110 E N 2.258 122.454 120.200 -0.007 0.000 2.799 110 E HA 0.155 4.504 4.350 -0.000 0.000 0.298 110 E C -1.423 175.171 176.600 -0.009 0.000 0.805 110 E CA 0.226 56.621 56.400 -0.008 0.000 1.265 110 E CB -0.899 28.796 29.700 -0.008 0.000 2.052 110 E HN 0.381 nan 8.360 nan 0.000 0.541 111 P HA 0.006 nan 4.420 nan 0.000 0.252 111 P C 1.099 178.392 177.300 -0.011 0.000 1.265 111 P CA 0.601 63.694 63.100 -0.011 0.000 0.775 111 P CB 0.148 31.842 31.700 -0.011 0.000 1.128 112 L N -0.007 121.210 121.223 -0.010 0.000 2.209 112 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 112 L C 2.777 179.640 176.870 -0.012 0.000 1.094 112 L CA 1.211 56.046 54.840 -0.009 0.000 0.790 112 L CB -0.878 41.177 42.059 -0.006 0.000 0.932 112 L HN -0.139 nan 8.230 nan 0.000 0.447 113 R N -0.252 120.241 120.500 -0.012 0.000 2.237 113 R HA -0.175 4.165 4.340 -0.000 0.000 0.219 113 R C 2.144 178.434 176.300 -0.016 0.000 1.080 113 R CA 1.097 57.189 56.100 -0.013 0.000 0.995 113 R CB 0.007 30.301 30.300 -0.011 0.000 0.875 113 R HN 0.247 nan 8.270 nan 0.000 0.462 114 K N -0.559 119.830 120.400 -0.017 0.000 2.211 114 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 114 K C 1.677 178.261 176.600 -0.026 0.000 1.052 114 K CA 0.871 57.146 56.287 -0.021 0.000 0.973 114 K CB 0.105 32.593 32.500 -0.019 0.000 0.766 114 K HN 0.190 nan 8.250 nan 0.000 0.466 115 A N 1.270 124.075 122.820 -0.025 0.000 1.930 115 A HA -0.132 4.187 4.320 -0.000 0.000 0.215 115 A C 1.928 179.490 177.584 -0.037 0.000 1.176 115 A CA 1.305 53.323 52.037 -0.032 0.000 0.632 115 A CB -0.407 18.577 19.000 -0.026 0.000 0.819 115 A HN 0.526 nan 8.150 nan 0.000 0.445 116 E N -0.038 120.144 120.200 -0.029 0.000 2.058 116 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 116 E C 2.075 178.655 176.600 -0.033 0.000 0.997 116 E CA 1.446 57.828 56.400 -0.029 0.000 0.801 116 E CB -0.087 29.601 29.700 -0.020 0.000 0.746 116 E HN 0.361 nan 8.360 nan 0.000 0.450 117 K N 0.574 120.955 120.400 -0.030 0.000 2.147 117 K HA -0.132 4.187 4.320 -0.000 0.000 0.205 117 K C 2.153 178.728 176.600 -0.041 0.000 1.049 117 K CA 0.947 57.215 56.287 -0.031 0.000 0.936 117 K CB -0.184 32.300 32.500 -0.026 0.000 0.722 117 K HN 0.264 nan 8.250 nan 0.000 0.446 118 L N 0.371 121.565 121.223 -0.048 0.000 2.007 118 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 118 L C 2.574 179.397 176.870 -0.077 0.000 1.073 118 L CA 0.826 55.630 54.840 -0.061 0.000 0.744 118 L CB -0.639 41.382 42.059 -0.064 0.000 0.898 118 L HN 0.090 nan 8.230 nan 0.000 0.435 119 L N -0.299 120.873 121.223 -0.084 0.000 2.051 119 L HA -0.309 4.031 4.340 -0.000 0.000 0.214 119 L C 2.821 179.635 176.870 -0.093 0.000 1.076 119 L CA 1.522 56.299 54.840 -0.105 0.000 0.758 119 L CB -0.634 41.369 42.059 -0.094 0.000 0.890 119 L HN 0.411 nan 8.230 nan 0.000 0.433 120 Q N -0.496 119.265 119.800 -0.066 0.000 2.226 120 Q HA -0.232 4.107 4.340 -0.000 0.000 0.204 120 Q C 2.046 178.014 176.000 -0.054 0.000 0.975 120 Q CA 1.206 56.977 55.803 -0.053 0.000 0.866 120 Q CB -0.119 28.597 28.738 -0.037 0.000 0.915 120 Q HN 0.587 nan 8.270 nan 0.000 0.440 121 E N 0.604 120.768 120.200 -0.060 0.000 2.153 121 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 121 E C 0.792 177.352 176.600 -0.068 0.000 0.988 121 E CA 1.107 57.472 56.400 -0.057 0.000 0.811 121 E CB 0.152 29.817 29.700 -0.057 0.000 0.746 121 E HN 0.406 nan 8.360 nan 0.000 0.466 122 T N -3.022 111.476 114.554 -0.094 0.000 2.732 122 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 122 T C 1.127 175.778 174.700 -0.082 0.000 0.993 122 T CA -0.319 61.715 62.100 -0.109 0.000 0.966 122 T CB 1.292 70.056 68.868 -0.174 0.000 1.047 122 T HN 0.035 nan 8.240 nan 0.000 0.527 123 G N -0.435 108.323 108.800 -0.069 0.000 3.314 123 G HA2 0.308 4.268 3.960 -0.000 0.000 0.238 123 G HA3 0.308 4.268 3.960 -0.000 0.000 0.238 123 G C 0.488 175.359 174.900 -0.049 0.000 1.184 123 G CA -0.540 44.537 45.100 -0.038 0.000 0.806 123 G HN 0.736 nan 8.290 nan 0.000 0.536 124 I N 0.988 121.507 120.570 -0.084 0.000 2.948 124 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 124 I C 0.908 176.984 176.117 -0.067 0.000 1.226 124 I CA 0.117 61.365 61.300 -0.087 0.000 1.413 124 I CB 0.712 38.623 38.000 -0.147 0.000 1.352 124 I HN 0.233 nan 8.210 nan 0.000 0.597 125 K N 3.689 124.045 120.400 -0.073 0.000 2.218 125 K HA 0.131 4.451 4.320 -0.000 0.000 0.276 125 K C 0.664 177.255 176.600 -0.016 0.000 1.022 125 K CA -0.559 55.703 56.287 -0.042 0.000 0.946 125 K CB 1.391 33.856 32.500 -0.058 0.000 1.000 125 K HN 0.508 nan 8.250 nan 0.000 0.468 126 E N 2.363 122.563 120.200 0.001 0.000 2.149 126 E HA -0.370 3.980 4.350 -0.000 0.000 0.215 126 E C 1.695 178.299 176.600 0.006 0.000 1.055 126 E CA 2.897 59.299 56.400 0.004 0.000 0.870 126 E CB -0.322 29.387 29.700 0.014 0.000 0.764 126 E HN 0.827 nan 8.360 nan 0.000 0.463 127 S N -1.366 114.344 115.700 0.017 0.000 2.348 127 S HA -0.206 4.264 4.470 -0.000 0.000 0.221 127 S C 2.196 176.808 174.600 0.020 0.000 1.033 127 S CA 1.933 60.146 58.200 0.023 0.000 1.010 127 S CB -1.174 62.047 63.200 0.035 0.000 0.891 127 S HN 0.367 nan 8.310 nan 0.000 0.442 128 T N 2.272 116.840 114.554 0.023 0.000 2.699 128 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 128 T C 1.783 176.484 174.700 0.002 0.000 1.036 128 T CA 1.757 63.878 62.100 0.035 0.000 1.147 128 T CB -0.399 68.508 68.868 0.065 0.000 0.862 128 T HN 0.548 nan 8.240 nan 0.000 0.446 129 K N 0.928 121.316 120.400 -0.020 0.000 1.965 129 K HA -0.115 4.205 4.320 -0.000 0.000 0.214 129 K C 2.186 178.775 176.600 -0.019 0.000 1.046 129 K CA 1.795 58.060 56.287 -0.037 0.000 0.944 129 K CB -0.529 31.948 32.500 -0.040 0.000 0.726 129 K HN 0.456 nan 8.250 nan 0.000 0.441 130 T N -0.414 114.135 114.554 -0.008 0.000 3.541 130 T HA 0.005 4.355 4.350 -0.000 0.000 0.255 130 T C 0.999 175.703 174.700 0.006 0.000 1.158 130 T CA 0.456 62.556 62.100 -0.000 0.000 1.000 130 T CB -0.166 68.704 68.868 0.004 0.000 1.008 130 T HN 0.190 nan 8.240 nan 0.000 0.568 131 N N -0.330 118.374 118.700 0.007 0.000 2.266 131 N HA 0.080 4.820 4.740 -0.000 0.000 0.217 131 N C 1.307 176.825 175.510 0.014 0.000 1.211 131 N CA 0.517 53.576 53.050 0.015 0.000 0.881 131 N CB 0.572 39.073 38.487 0.024 0.000 1.153 131 N HN 0.364 nan 8.380 nan 0.000 0.489 132 T N 1.219 115.775 114.554 0.003 0.000 3.014 132 T HA 0.167 4.517 4.350 -0.000 0.000 0.263 132 T C 1.981 176.682 174.700 0.003 0.000 1.078 132 T CA 0.428 62.527 62.100 -0.001 0.000 1.135 132 T CB 0.310 69.162 68.868 -0.026 0.000 0.895 132 T HN 0.103 nan 8.240 nan 0.000 0.480 133 L N 0.254 121.477 121.223 -0.000 0.000 2.179 133 L HA 0.053 4.392 4.340 -0.000 0.000 0.208 133 L C 2.742 179.621 176.870 0.016 0.000 1.096 133 L CA 0.803 55.645 54.840 0.004 0.000 0.779 133 L CB -0.405 41.653 42.059 -0.002 0.000 0.922 133 L HN 0.064 nan 8.230 nan 0.000 0.443 134 K N 0.982 121.392 120.400 0.017 0.000 1.991 134 K HA -0.180 4.139 4.320 -0.000 0.000 0.212 134 K C 2.074 178.696 176.600 0.036 0.000 1.049 134 K CA 1.571 57.872 56.287 0.024 0.000 0.932 134 K CB -0.151 32.362 32.500 0.022 0.000 0.717 134 K HN 0.311 nan 8.250 nan 0.000 0.441 135 K N 0.826 121.249 120.400 0.037 0.000 1.969 135 K HA -0.173 4.147 4.320 -0.000 0.000 0.216 135 K C 2.145 178.798 176.600 0.088 0.000 1.048 135 K CA 1.252 57.572 56.287 0.055 0.000 0.948 135 K CB -0.571 31.946 32.500 0.029 0.000 0.726 135 K HN -0.029 nan 8.250 nan 0.000 0.442 136 L N 1.460 122.725 121.223 0.069 0.000 2.171 136 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 136 L C 2.056 178.968 176.870 0.070 0.000 1.084 136 L CA 1.403 56.289 54.840 0.078 0.000 0.771 136 L CB -0.395 41.688 42.059 0.040 0.000 0.890 136 L HN 0.207 nan 8.230 nan 0.000 0.437 137 L N -0.861 120.394 121.223 0.052 0.000 2.068 137 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 137 L C 2.659 179.557 176.870 0.046 0.000 1.076 137 L CA 1.843 56.705 54.840 0.037 0.000 0.753 137 L CB -0.731 41.343 42.059 0.025 0.000 0.910 137 L HN 0.352 nan 8.230 nan 0.000 0.439 138 R N -0.796 119.746 120.500 0.070 0.000 2.092 138 R HA -0.236 4.103 4.340 -0.000 0.000 0.226 138 R C 1.260 177.628 176.300 0.112 0.000 1.140 138 R CA 1.645 57.795 56.100 0.083 0.000 0.910 138 R CB -0.996 29.364 30.300 0.100 0.000 0.822 138 R HN 0.222 nan 8.270 nan 0.000 0.433 139 F N 1.674 121.624 119.950 0.000 0.000 2.463 139 F HA -0.081 4.446 4.527 -0.000 0.000 0.381 139 F C 0.429 176.228 175.800 -0.003 0.000 1.161 139 F CA 1.071 59.070 58.000 -0.001 0.000 1.388 139 F CB -0.152 38.849 39.000 0.001 0.000 1.701 139 F HN 0.379 nan 8.300 nan 0.000 0.651 140 S N -2.854 112.779 115.700 -0.112 0.000 1.946 140 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 140 S C 1.043 175.587 174.600 -0.094 0.000 0.832 140 S CA 0.461 58.585 58.200 -0.126 0.000 1.453 140 S CB -0.935 62.244 63.200 -0.035 0.000 0.947 140 S HN 0.092 nan 8.310 nan 0.000 0.408 141 V N 3.519 123.400 119.914 -0.054 0.000 2.490 141 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 141 V C 2.332 178.393 176.094 -0.056 0.000 1.061 141 V CA 2.777 65.054 62.300 -0.039 0.000 1.064 141 V CB -0.448 31.365 31.823 -0.015 0.000 0.670 141 V HN 0.798 nan 8.190 nan 0.000 0.461 142 E N -0.246 119.906 120.200 -0.081 0.000 2.340 142 E HA 0.252 4.602 4.350 -0.000 0.000 0.194 142 E C 1.229 177.758 176.600 -0.118 0.000 0.996 142 E CA 0.692 57.041 56.400 -0.086 0.000 0.869 142 E CB 0.102 29.754 29.700 -0.080 0.000 0.835 142 E HN 0.616 nan 8.360 nan 0.000 0.493 143 A N 1.741 124.459 122.820 -0.169 0.000 3.696 143 A HA 0.642 4.962 4.320 -0.000 0.000 0.156 143 A C 1.011 178.524 177.584 -0.117 0.000 1.732 143 A CA -0.019 51.912 52.037 -0.177 0.000 1.004 143 A CB -0.550 18.271 19.000 -0.297 0.000 1.799 143 A HN 0.202 nan 8.150 nan 0.000 0.665 144 G N -1.323 107.410 108.800 -0.111 0.000 2.468 144 G HA2 0.444 4.404 3.960 -0.000 0.000 0.264 144 G HA3 0.444 4.404 3.960 -0.000 0.000 0.264 144 G C 0.477 175.342 174.900 -0.059 0.000 1.460 144 G CA 0.112 45.169 45.100 -0.072 0.000 1.060 144 G HN 1.169 nan 8.290 nan 0.000 0.543 145 G N -2.014 106.761 108.800 -0.042 0.000 2.462 145 G HA2 0.488 4.447 3.960 -0.000 0.000 0.319 145 G HA3 0.488 4.447 3.960 -0.000 0.000 0.319 145 G C -1.226 173.659 174.900 -0.026 0.000 1.171 145 G CA -0.574 44.508 45.100 -0.031 0.000 0.920 145 G HN 0.344 nan 8.290 nan 0.000 0.499 146 L N 1.497 122.708 121.223 -0.019 0.000 2.506 146 L HA 0.281 4.621 4.340 -0.000 0.000 0.247 146 L C 0.750 177.614 176.870 -0.012 0.000 1.141 146 L CA -0.443 54.389 54.840 -0.013 0.000 0.973 146 L CB 0.550 42.603 42.059 -0.009 0.000 1.319 146 L HN 0.393 nan 8.230 nan 0.000 0.455 147 T N 0.102 114.649 114.554 -0.011 0.000 2.946 147 T HA 0.037 4.387 4.350 -0.000 0.000 0.311 147 T C 1.349 176.043 174.700 -0.011 0.000 1.063 147 T CA -0.206 61.887 62.100 -0.011 0.000 1.139 147 T CB 0.793 69.655 68.868 -0.010 0.000 0.994 147 T HN 0.590 nan 8.240 nan 0.000 0.547 148 E N 1.724 121.917 120.200 -0.011 0.000 2.331 148 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 148 E C 1.653 178.245 176.600 -0.013 0.000 1.008 148 E CA 0.883 57.276 56.400 -0.013 0.000 0.843 148 E CB -0.203 29.489 29.700 -0.013 0.000 0.761 148 E HN 0.724 nan 8.360 nan 0.000 0.507 149 E N 1.367 121.560 120.200 -0.012 0.000 2.285 149 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 149 E C 0.242 176.835 176.600 -0.011 0.000 0.997 149 E CA 1.124 57.517 56.400 -0.012 0.000 0.845 149 E CB 0.007 29.701 29.700 -0.010 0.000 0.782 149 E HN 0.539 nan 8.360 nan 0.000 0.491 150 N N -1.169 117.526 118.700 -0.009 0.000 2.238 150 N HA 0.034 4.774 4.740 -0.000 0.000 0.235 150 N C 1.034 176.541 175.510 -0.004 0.000 1.209 150 N CA 0.029 53.075 53.050 -0.006 0.000 0.879 150 N CB 0.590 39.074 38.487 -0.004 0.000 1.136 150 N HN -0.142 nan 8.380 nan 0.000 0.517 151 V N -0.162 119.747 119.914 -0.008 0.000 2.346 151 V HA -0.091 4.029 4.120 -0.000 0.000 0.244 151 V C 2.097 178.183 176.094 -0.014 0.000 1.037 151 V CA 1.188 63.483 62.300 -0.008 0.000 1.029 151 V CB -0.301 31.515 31.823 -0.013 0.000 0.663 151 V HN 0.241 nan 8.190 nan 0.000 0.454 152 V N 1.237 121.138 119.914 -0.021 0.000 2.720 152 V HA -0.118 4.002 4.120 -0.000 0.000 0.256 152 V C 2.460 178.538 176.094 -0.028 0.000 1.082 152 V CA 1.958 64.239 62.300 -0.031 0.000 1.101 152 V CB -1.461 30.341 31.823 -0.034 0.000 0.693 152 V HN 0.583 nan 8.190 nan 0.000 0.479 153 G N -0.836 107.954 108.800 -0.016 0.000 2.411 153 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.213 153 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.213 153 G C 1.599 176.497 174.900 -0.002 0.000 1.166 153 G CA 0.167 45.260 45.100 -0.011 0.000 0.802 153 G HN 0.301 nan 8.290 nan 0.000 0.533 154 K N 0.068 120.474 120.400 0.009 0.000 2.366 154 K HA 0.137 4.456 4.320 -0.000 0.000 0.198 154 K C 2.206 178.817 176.600 0.017 0.000 1.044 154 K CA 0.179 56.484 56.287 0.029 0.000 0.973 154 K CB -0.162 32.369 32.500 0.053 0.000 0.767 154 K HN 0.314 nan 8.250 nan 0.000 0.475 155 L N 1.397 122.617 121.223 -0.005 0.000 2.034 155 L HA -0.082 4.258 4.340 -0.000 0.000 0.203 155 L C 2.042 178.889 176.870 -0.037 0.000 1.074 155 L CA 1.705 56.530 54.840 -0.024 0.000 0.748 155 L CB -0.709 41.325 42.059 -0.041 0.000 0.905 155 L HN 0.124 nan 8.230 nan 0.000 0.439 156 Q N -0.600 119.174 119.800 -0.043 0.000 2.152 156 Q HA -0.270 4.069 4.340 -0.000 0.000 0.206 156 Q C 2.129 178.119 176.000 -0.017 0.000 0.985 156 Q CA 1.887 57.662 55.803 -0.046 0.000 0.863 156 Q CB -0.217 28.493 28.738 -0.046 0.000 0.904 156 Q HN 0.614 nan 8.270 nan 0.000 0.422 157 E N 0.740 120.934 120.200 -0.010 0.000 2.077 157 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 157 E C 1.851 178.450 176.600 -0.001 0.000 0.989 157 E CA 0.824 57.221 56.400 -0.004 0.000 0.800 157 E CB 0.000 29.701 29.700 0.001 0.000 0.746 157 E HN 0.394 nan 8.360 nan 0.000 0.452 158 I N 0.816 121.385 120.570 -0.002 0.000 2.493 158 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 158 I C 2.241 178.383 176.117 0.041 0.000 1.160 158 I CA 0.539 61.839 61.300 -0.000 0.000 1.445 158 I CB -0.103 37.895 38.000 -0.002 0.000 1.086 158 I HN 0.161 nan 8.210 nan 0.000 0.433 159 L N -0.267 120.987 121.223 0.053 0.000 2.034 159 L HA -0.203 4.137 4.340 -0.000 0.000 0.203 159 L C 2.774 179.810 176.870 0.276 0.000 1.074 159 L CA 0.966 55.906 54.840 0.168 0.000 0.748 159 L CB -0.721 41.326 42.059 -0.020 0.000 0.905 159 L HN 0.371 nan 8.230 nan 0.000 0.439 160 C N 0.584 119.982 119.300 0.162 0.000 2.397 160 C HA -0.212 4.248 4.460 -0.000 0.000 0.286 160 C C 2.056 177.080 174.990 0.057 0.000 1.308 160 C CA 1.130 60.214 59.018 0.110 0.000 1.805 160 C CB -1.040 26.716 27.740 0.026 0.000 1.952 160 C HN 0.484 nan 8.230 nan 0.000 0.518 161 D N -0.417 120.013 120.400 0.049 0.000 2.340 161 D HA 0.078 4.717 4.640 -0.000 0.000 0.220 161 D C 1.618 177.939 176.300 0.035 0.000 1.039 161 D CA 0.564 54.573 54.000 0.015 0.000 0.866 161 D CB -0.106 40.682 40.800 -0.019 0.000 0.913 161 D HN 0.616 nan 8.370 nan 0.000 0.523 162 M N -0.069 119.583 119.600 0.085 0.000 2.371 162 M HA 0.095 4.575 4.480 -0.000 0.000 0.246 162 M C -0.248 176.059 176.300 0.011 0.000 1.103 162 M CA -0.005 55.338 55.300 0.071 0.000 1.010 162 M CB 0.776 33.472 32.600 0.159 0.000 1.457 162 M HN -0.167 nan 8.290 nan 0.000 0.486 163 L N 0.733 121.976 121.223 0.034 0.000 2.358 163 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 163 L C -1.960 174.979 176.870 0.116 0.000 1.032 163 L CA -2.090 52.788 54.840 0.064 0.000 0.805 163 L CB 0.232 42.380 42.059 0.147 0.000 1.253 163 L HN -0.101 nan 8.230 nan 0.000 0.452 164 P HA 0.108 nan 4.420 nan 0.000 0.271 164 P C -0.655 176.792 177.300 0.244 0.000 1.226 164 P CA -0.406 62.825 63.100 0.219 0.000 0.765 164 P CB 0.559 32.394 31.700 0.225 0.000 0.835 165 S N 2.209 117.969 115.700 0.100 0.000 2.952 165 S HA -0.100 4.370 4.470 -0.000 0.000 0.351 165 S C 1.632 176.241 174.600 0.015 0.000 1.211 165 S CA 0.031 58.246 58.200 0.025 0.000 1.002 165 S CB -0.165 63.049 63.200 0.024 0.000 0.702 165 S HN 0.627 nan 8.310 nan 0.000 0.495 166 A N 2.697 125.409 122.820 -0.179 0.000 2.148 166 A HA -0.194 4.126 4.320 -0.000 0.000 0.222 166 A C 1.917 179.500 177.584 -0.002 0.000 1.161 166 A CA 1.606 53.459 52.037 -0.307 0.000 0.662 166 A CB -0.776 18.036 19.000 -0.314 0.000 0.799 166 A HN 1.026 nan 8.150 nan 0.000 0.466 167 D N -0.413 120.017 120.400 0.049 0.000 2.371 167 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 167 D C 1.003 177.384 176.300 0.134 0.000 0.986 167 D CA 0.770 54.817 54.000 0.078 0.000 0.899 167 D CB -0.260 40.566 40.800 0.043 0.000 0.902 167 D HN 0.486 nan 8.370 nan 0.000 0.530 168 K N -0.593 119.956 120.400 0.249 0.000 2.446 168 K HA 0.155 4.475 4.320 -0.000 0.000 0.203 168 K C -0.582 176.196 176.600 0.297 0.000 1.027 168 K CA -0.286 56.138 56.287 0.229 0.000 1.166 168 K CB 0.292 32.913 32.500 0.201 0.000 0.869 168 K HN 0.049 nan 8.250 nan 0.000 0.504 169 W N -0.092 121.185 121.300 -0.038 0.000 2.967 169 W HA 0.227 4.887 4.660 -0.000 0.000 0.342 169 W C 0.401 176.905 176.519 -0.025 0.000 1.162 169 W CA -0.848 56.474 57.345 -0.038 0.000 1.085 169 W CB 0.542 29.992 29.460 -0.017 0.000 1.460 169 W HN -0.068 nan 8.180 nan 0.000 0.584 170 Q N -0.908 119.025 119.800 0.222 0.000 2.315 170 Q HA -0.285 4.055 4.340 -0.000 0.000 0.221 170 Q C 0.073 176.139 176.000 0.111 0.000 0.780 170 Q CA 1.584 57.482 55.803 0.158 0.000 1.357 170 Q CB -1.603 27.242 28.738 0.179 0.000 1.766 170 Q HN 0.552 nan 8.270 nan 0.000 0.613 171 E N 1.889 122.120 120.200 0.051 0.000 2.729 171 E HA -0.020 4.330 4.350 -0.000 0.000 0.246 171 E C -1.725 174.942 176.600 0.111 0.000 0.984 171 E CA -0.874 55.554 56.400 0.046 0.000 0.951 171 E CB 0.535 30.208 29.700 -0.045 0.000 0.914 171 E HN 0.155 nan 8.360 nan 0.000 0.509 172 P HA -0.020 nan 4.420 nan 0.000 0.271 172 P C -0.171 177.306 177.300 0.296 0.000 1.233 172 P CA 0.193 63.438 63.100 0.242 0.000 0.789 172 P CB 0.565 32.386 31.700 0.201 0.000 0.951 173 I N 2.331 123.092 120.570 0.318 0.000 2.347 173 I HA 0.046 4.216 4.170 -0.000 0.000 0.294 173 I C 1.611 177.831 176.117 0.172 0.000 1.090 173 I CA 0.082 61.553 61.300 0.285 0.000 1.314 173 I CB -0.183 37.934 38.000 0.194 0.000 1.423 173 I HN 0.479 nan 8.210 nan 0.000 0.503 174 H N 3.706 122.856 119.070 0.134 0.000 3.309 174 H HA 0.259 4.815 4.556 -0.000 0.000 0.195 174 H C 0.705 176.096 175.328 0.105 0.000 1.202 174 H CA 0.157 56.290 56.048 0.141 0.000 1.470 174 H CB 0.380 30.203 29.762 0.102 0.000 1.411 174 H HN 0.431 nan 8.280 nan 0.000 0.477 175 S N 1.695 117.576 115.700 0.302 0.000 2.777 175 S HA -0.166 4.304 4.470 -0.000 0.000 0.333 175 S C 1.429 176.062 174.600 0.054 0.000 1.226 175 S CA 0.768 59.063 58.200 0.159 0.000 1.011 175 S CB 0.323 63.600 63.200 0.128 0.000 0.697 175 S HN 0.466 nan 8.310 nan 0.000 0.481 176 K N 1.267 121.624 120.400 -0.071 0.000 2.360 176 K HA -0.112 4.207 4.320 -0.000 0.000 0.201 176 K C -0.697 175.593 176.600 -0.517 0.000 1.046 176 K CA 1.234 57.335 56.287 -0.310 0.000 0.945 176 K CB 0.024 32.207 32.500 -0.528 0.000 0.750 176 K HN 0.585 nan 8.250 nan 0.000 0.464 177 Y N 0.487 120.793 120.300 0.010 0.000 2.326 177 Y HA 0.314 4.864 4.550 -0.000 0.000 0.331 177 Y C -0.439 175.491 175.900 0.049 0.000 0.962 177 Y CA -1.524 56.574 58.100 -0.002 0.000 1.167 177 Y CB 1.351 39.849 38.460 0.063 0.000 1.148 177 Y HN -0.139 nan 8.280 nan 0.000 0.463 178 I N 5.483 126.147 120.570 0.157 0.000 2.412 178 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 178 I C -0.311 176.006 176.117 0.333 0.000 1.063 178 I CA -0.783 60.682 61.300 0.275 0.000 1.193 178 I CB 0.265 38.434 38.000 0.281 0.000 1.370 178 I HN 0.241 nan 8.210 nan 0.000 0.479 179 V N 6.789 126.903 119.914 0.334 0.000 2.607 179 V HA 0.438 4.558 4.120 -0.000 0.000 0.289 179 V C 0.309 176.512 176.094 0.181 0.000 1.053 179 V CA -0.526 61.941 62.300 0.278 0.000 0.996 179 V CB 2.088 34.101 31.823 0.317 0.000 0.995 179 V HN 0.391 nan 8.190 nan 0.000 0.476 180 L N 5.801 127.082 121.223 0.097 0.000 2.404 180 L HA 0.645 4.985 4.340 -0.000 0.000 0.272 180 L C -0.988 175.878 176.870 -0.007 0.000 0.980 180 L CA -0.292 54.507 54.840 -0.068 0.000 0.836 180 L CB 1.521 43.549 42.059 -0.053 0.000 1.238 180 L HN 0.743 nan 8.230 nan 0.000 0.408 181 F N 0.843 120.828 119.950 0.057 0.000 2.603 181 F HA 1.029 5.556 4.527 -0.000 0.000 0.317 181 F C 0.165 175.916 175.800 -0.082 0.000 1.066 181 F CA -0.961 57.067 58.000 0.047 0.000 0.941 181 F CB 1.789 40.870 39.000 0.136 0.000 1.291 181 F HN 0.496 nan 8.300 nan 0.000 0.472 182 G N 0.230 109.176 108.800 0.243 0.000 2.393 182 G HA2 0.425 4.385 3.960 -0.000 0.000 0.264 182 G HA3 0.425 4.385 3.960 -0.000 0.000 0.264 182 G C -1.478 173.515 174.900 0.156 0.000 1.221 182 G CA -0.508 44.608 45.100 0.026 0.000 0.912 182 G HN 0.803 nan 8.290 nan 0.000 0.483 183 S N 0.010 115.765 115.700 0.092 0.000 2.617 183 S HA 0.536 5.006 4.470 -0.000 0.000 0.259 183 S C 0.693 175.379 174.600 0.142 0.000 1.301 183 S CA 0.352 58.651 58.200 0.165 0.000 0.984 183 S CB 0.870 64.123 63.200 0.089 0.000 0.954 183 S HN 1.199 nan 8.310 nan 0.000 0.572 184 T N -1.215 113.412 114.554 0.122 0.000 2.869 184 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 184 T C 1.283 176.014 174.700 0.050 0.000 0.987 184 T CA -0.136 62.008 62.100 0.074 0.000 1.109 184 T CB 0.597 69.493 68.868 0.047 0.000 0.932 184 T HN 1.227 nan 8.240 nan 0.000 0.518 185 G N 1.823 110.646 108.800 0.037 0.000 2.205 185 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.269 185 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.269 185 G C 1.177 176.090 174.900 0.021 0.000 0.977 185 G CA 0.408 45.524 45.100 0.025 0.000 0.652 185 G HN 1.455 nan 8.290 nan 0.000 0.539 186 A N -0.460 122.374 122.820 0.023 0.000 1.933 186 A HA 0.444 4.764 4.320 -0.000 0.000 0.218 186 A C 2.467 180.049 177.584 -0.002 0.000 1.175 186 A CA 2.429 54.472 52.037 0.011 0.000 0.628 186 A CB -0.342 18.658 19.000 -0.001 0.000 0.814 186 A HN 2.483 nan 8.150 nan 0.000 0.444 187 G N -1.506 107.288 108.800 -0.009 0.000 2.244 187 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.163 187 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.163 187 G C 0.513 175.386 174.900 -0.045 0.000 1.064 187 G CA 0.376 45.460 45.100 -0.026 0.000 0.757 187 G HN 0.353 nan 8.290 nan 0.000 0.484 188 K N -0.350 120.030 120.400 -0.033 0.000 2.026 188 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 188 K C 2.519 179.079 176.600 -0.068 0.000 1.048 188 K CA 1.909 58.173 56.287 -0.040 0.000 0.929 188 K CB -0.132 32.371 32.500 0.005 0.000 0.713 188 K HN 0.314 nan 8.250 nan 0.000 0.439 189 T N 0.547 115.058 114.554 -0.072 0.000 2.698 189 T HA -0.095 4.255 4.350 -0.000 0.000 0.260 189 T C 1.989 176.586 174.700 -0.171 0.000 1.044 189 T CA 1.609 63.637 62.100 -0.120 0.000 1.149 189 T CB -0.379 68.421 68.868 -0.113 0.000 0.864 189 T HN 0.214 nan 8.240 nan 0.000 0.419 190 T N 1.982 116.458 114.554 -0.129 0.000 2.737 190 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 190 T C 2.177 176.786 174.700 -0.151 0.000 1.040 190 T CA 1.741 63.765 62.100 -0.128 0.000 1.142 190 T CB -0.653 68.175 68.868 -0.067 0.000 0.861 190 T HN 0.412 nan 8.240 nan 0.000 0.456 191 T N 2.733 117.203 114.554 -0.140 0.000 2.639 191 T HA 0.024 4.374 4.350 -0.000 0.000 0.261 191 T C 1.870 176.426 174.700 -0.240 0.000 1.053 191 T CA 0.579 62.581 62.100 -0.163 0.000 1.158 191 T CB -0.572 68.216 68.868 -0.133 0.000 0.863 191 T HN 0.116 nan 8.240 nan 0.000 0.413 192 L N 1.234 122.319 121.223 -0.230 0.000 2.283 192 L HA -0.197 4.142 4.340 -0.000 0.000 0.217 192 L C 2.345 179.001 176.870 -0.357 0.000 1.104 192 L CA 2.019 56.696 54.840 -0.272 0.000 0.772 192 L CB -1.442 40.537 42.059 -0.133 0.000 0.899 192 L HN 0.277 nan 8.230 nan 0.000 0.439 193 A N 0.130 122.739 122.820 -0.351 0.000 1.823 193 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 193 A C 2.182 179.615 177.584 -0.252 0.000 1.225 193 A CA 1.413 53.193 52.037 -0.429 0.000 0.604 193 A CB -0.483 18.190 19.000 -0.546 0.000 0.878 193 A HN 0.372 nan 8.150 nan 0.000 0.450 194 K N -0.815 119.471 120.400 -0.190 0.000 2.030 194 K HA -0.266 4.054 4.320 -0.000 0.000 0.222 194 K C 1.841 178.273 176.600 -0.280 0.000 1.056 194 K CA 1.883 58.068 56.287 -0.169 0.000 0.957 194 K CB -0.702 31.694 32.500 -0.174 0.000 0.727 194 K HN 0.287 nan 8.250 nan 0.000 0.452 195 L N 0.585 121.562 121.223 -0.411 0.000 2.043 195 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 195 L C 2.331 178.771 176.870 -0.717 0.000 1.075 195 L CA 2.107 56.606 54.840 -0.569 0.000 0.752 195 L CB -0.726 40.955 42.059 -0.631 0.000 0.891 195 L HN 0.299 nan 8.230 nan 0.000 0.432 196 A N -1.106 121.190 122.820 -0.874 0.000 1.841 196 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 196 A C 2.382 179.830 177.584 -0.226 0.000 1.195 196 A CA 1.597 53.072 52.037 -0.935 0.000 0.611 196 A CB -1.233 17.421 19.000 -0.577 0.000 0.835 196 A HN 0.434 nan 8.150 nan 0.000 0.443 197 A N -0.528 122.254 122.820 -0.063 0.000 2.139 197 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 197 A C 1.920 179.494 177.584 -0.016 0.000 1.159 197 A CA 1.548 53.616 52.037 0.052 0.000 0.662 197 A CB -0.549 18.527 19.000 0.127 0.000 0.796 197 A HN 0.438 nan 8.150 nan 0.000 0.463 198 I N -0.385 120.128 120.570 -0.095 0.000 2.141 198 I HA -0.115 4.055 4.170 -0.000 0.000 0.236 198 I C 2.374 178.460 176.117 -0.051 0.000 1.071 198 I CA 1.585 62.825 61.300 -0.100 0.000 1.345 198 I CB -1.511 36.383 38.000 -0.176 0.000 1.066 198 I HN 0.218 nan 8.210 nan 0.000 0.406 199 S N 0.483 116.198 115.700 0.026 0.000 2.488 199 S HA -0.195 4.274 4.470 -0.000 0.000 0.246 199 S C 1.770 176.407 174.600 0.062 0.000 0.992 199 S CA 1.354 59.629 58.200 0.125 0.000 0.963 199 S CB -0.330 63.139 63.200 0.449 0.000 0.754 199 S HN 0.461 nan 8.310 nan 0.000 0.519 200 M N 0.034 119.664 119.600 0.051 0.000 2.858 200 M HA 0.266 4.746 4.480 -0.000 0.000 0.255 200 M C 0.803 177.133 176.300 0.049 0.000 1.336 200 M CA 0.997 56.335 55.300 0.063 0.000 1.220 200 M CB 0.275 32.935 32.600 0.099 0.000 1.252 200 M HN 0.140 nan 8.290 nan 0.000 0.538 201 L N -0.124 121.109 121.223 0.016 0.000 2.611 201 L HA 0.225 4.565 4.340 -0.000 0.000 0.229 201 L C 0.892 177.735 176.870 -0.044 0.000 1.137 201 L CA 0.412 55.271 54.840 0.032 0.000 0.901 201 L CB -0.116 41.960 42.059 0.029 0.000 1.098 201 L HN 0.475 nan 8.230 nan 0.000 0.456 202 E N -0.399 119.666 120.200 -0.227 0.000 2.662 202 E HA 0.062 4.412 4.350 -0.000 0.000 0.187 202 E C 0.818 177.123 176.600 -0.492 0.000 0.924 202 E CA 0.118 56.333 56.400 -0.310 0.000 1.330 202 E CB 0.631 30.253 29.700 -0.131 0.000 1.136 202 E HN 0.188 nan 8.360 nan 0.000 0.569 203 K N -0.328 119.712 120.400 -0.601 0.000 2.574 203 K HA 0.140 4.460 4.320 -0.000 0.000 0.215 203 K C -0.804 175.583 176.600 -0.355 0.000 1.485 203 K CA -0.125 55.929 56.287 -0.388 0.000 1.006 203 K CB 0.814 33.240 32.500 -0.123 0.000 1.254 203 K HN 0.096 nan 8.250 nan 0.000 0.580 204 H N 1.449 120.522 119.070 0.004 0.000 2.861 204 H HA -0.133 4.423 4.556 -0.000 0.000 0.319 204 H C -0.888 174.419 175.328 -0.034 0.000 0.994 204 H CA 0.819 56.862 56.048 -0.008 0.000 1.032 204 H CB -1.487 28.266 29.762 -0.015 0.000 1.615 204 H HN 0.233 nan 8.280 nan 0.000 0.357 205 K N 1.309 121.735 120.400 0.043 0.000 2.512 205 K HA 0.338 4.658 4.320 -0.000 0.000 0.263 205 K C -0.125 176.471 176.600 -0.007 0.000 0.966 205 K CA -1.059 55.206 56.287 -0.037 0.000 0.851 205 K CB 2.193 34.594 32.500 -0.164 0.000 1.395 205 K HN 0.130 nan 8.250 nan 0.000 0.440 206 K N 2.092 122.460 120.400 -0.053 0.000 2.315 206 K HA 0.097 4.417 4.320 -0.000 0.000 0.281 206 K C -0.181 176.524 176.600 0.174 0.000 1.086 206 K CA 0.041 56.319 56.287 -0.015 0.000 1.042 206 K CB -0.103 32.247 32.500 -0.250 0.000 0.949 206 K HN 0.216 nan 8.250 nan 0.000 0.450 207 I N 3.010 123.696 120.570 0.193 0.000 2.395 207 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 207 I C 0.661 176.720 176.117 -0.097 0.000 1.023 207 I CA -0.048 61.294 61.300 0.069 0.000 1.350 207 I CB 0.728 38.751 38.000 0.037 0.000 1.409 207 I HN 0.678 nan 8.210 nan 0.000 0.507 208 A N 6.397 128.938 122.820 -0.465 0.000 2.389 208 A HA 0.948 5.267 4.320 -0.000 0.000 0.293 208 A C -1.338 175.660 177.584 -0.976 0.000 1.186 208 A CA -0.366 51.133 52.037 -0.896 0.000 0.828 208 A CB 1.643 19.966 19.000 -1.129 0.000 1.369 208 A HN 0.431 nan 8.150 nan 0.000 0.446 209 F N -1.569 117.978 119.950 -0.671 0.000 2.654 209 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 209 F C -0.618 174.964 175.800 -0.363 0.000 1.108 209 F CA -0.513 57.286 58.000 -0.335 0.000 0.957 209 F CB 2.063 40.969 39.000 -0.156 0.000 1.309 209 F HN 0.388 nan 8.300 nan 0.000 0.446 210 I N 1.402 122.055 120.570 0.138 0.000 2.685 210 I HA 0.299 4.468 4.170 -0.000 0.000 0.289 210 I C -1.297 174.919 176.117 0.164 0.000 1.292 210 I CA -0.286 61.096 61.300 0.138 0.000 1.050 210 I CB 2.594 40.685 38.000 0.151 0.000 1.301 210 I HN 0.433 nan 8.210 nan 0.000 0.425 211 T N 3.248 117.868 114.554 0.110 0.000 2.812 211 T HA 0.285 4.634 4.350 -0.000 0.000 0.282 211 T C 0.508 175.205 174.700 -0.006 0.000 0.990 211 T CA -0.335 61.790 62.100 0.041 0.000 0.960 211 T CB 1.999 70.854 68.868 -0.022 0.000 0.948 211 T HN 0.590 nan 8.240 nan 0.000 0.438 212 T N 1.136 115.674 114.554 -0.027 0.000 3.022 212 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 212 T C 0.747 175.385 174.700 -0.104 0.000 1.060 212 T CA -0.054 61.991 62.100 -0.091 0.000 1.013 212 T CB 0.074 68.874 68.868 -0.115 0.000 0.982 212 T HN 0.529 nan 8.240 nan 0.000 0.508 213 D N 2.049 122.406 120.400 -0.071 0.000 2.429 213 D HA 0.048 4.687 4.640 -0.000 0.000 0.253 213 D C 0.646 176.893 176.300 -0.089 0.000 1.294 213 D CA 0.375 54.344 54.000 -0.053 0.000 1.063 213 D CB 0.803 41.586 40.800 -0.030 0.000 1.096 213 D HN 0.171 nan 8.370 nan 0.000 0.516 214 T N 2.516 117.017 114.554 -0.089 0.000 2.980 214 T HA -0.114 4.236 4.350 -0.000 0.000 0.239 214 T C 1.565 176.277 174.700 0.021 0.000 1.011 214 T CA 0.153 62.196 62.100 -0.095 0.000 1.171 214 T CB -0.419 68.378 68.868 -0.118 0.000 0.873 214 T HN 0.447 nan 8.240 nan 0.000 0.431 215 Y N 2.514 122.792 120.300 -0.037 0.000 2.096 215 Y HA -0.126 4.424 4.550 -0.000 0.000 0.278 215 Y C 1.284 177.169 175.900 -0.024 0.000 1.192 215 Y CA 1.346 59.432 58.100 -0.023 0.000 1.143 215 Y CB -0.093 38.334 38.460 -0.055 0.000 0.963 215 Y HN -0.024 nan 8.280 nan 0.000 0.505 216 R N 1.762 122.275 120.500 0.022 0.000 2.404 216 R HA 0.146 4.486 4.340 -0.000 0.000 0.315 216 R C -0.521 175.721 176.300 -0.096 0.000 1.032 216 R CA -0.100 55.977 56.100 -0.039 0.000 0.992 216 R CB -0.383 29.932 30.300 0.025 0.000 0.959 216 R HN 0.322 nan 8.270 nan 0.000 0.428 217 I N 4.804 125.288 120.570 -0.143 0.000 2.906 217 I HA -0.173 3.997 4.170 -0.000 0.000 0.301 217 I C 1.301 177.384 176.117 -0.056 0.000 1.221 217 I CA 1.082 62.318 61.300 -0.106 0.000 1.435 217 I CB 0.208 38.148 38.000 -0.100 0.000 1.345 217 I HN 0.988 nan 8.210 nan 0.000 0.558 218 A N 4.087 126.883 122.820 -0.041 0.000 2.945 218 A HA -0.282 4.038 4.320 -0.000 0.000 0.263 218 A C 1.829 179.398 177.584 -0.025 0.000 1.293 218 A CA 1.186 53.208 52.037 -0.025 0.000 0.944 218 A CB -1.859 17.128 19.000 -0.021 0.000 1.093 218 A HN 1.130 nan 8.150 nan 0.000 0.786 219 A N -0.877 121.924 122.820 -0.031 0.000 1.898 219 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 219 A C 2.130 179.689 177.584 -0.041 0.000 1.181 219 A CA 2.118 54.135 52.037 -0.033 0.000 0.620 219 A CB -0.712 18.271 19.000 -0.029 0.000 0.819 219 A HN 1.228 nan 8.150 nan 0.000 0.442 220 V N 0.005 119.897 119.914 -0.037 0.000 2.220 220 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 220 V C 2.471 178.546 176.094 -0.032 0.000 1.049 220 V CA 2.386 64.663 62.300 -0.038 0.000 1.003 220 V CB -0.940 30.875 31.823 -0.013 0.000 0.634 220 V HN 0.719 nan 8.190 nan 0.000 0.444 221 E N -0.471 119.720 120.200 -0.015 0.000 2.136 221 E HA -0.345 4.005 4.350 -0.000 0.000 0.202 221 E C 2.291 178.882 176.600 -0.015 0.000 1.019 221 E CA 2.211 58.606 56.400 -0.008 0.000 0.819 221 E CB -0.072 29.627 29.700 -0.002 0.000 0.739 221 E HN 0.709 nan 8.360 nan 0.000 0.458 222 Q N -0.094 119.693 119.800 -0.022 0.000 1.965 222 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 222 Q C 2.382 178.364 176.000 -0.030 0.000 0.981 222 Q CA 1.275 57.067 55.803 -0.018 0.000 0.834 222 Q CB -0.308 28.418 28.738 -0.019 0.000 0.900 222 Q HN 0.246 nan 8.270 nan 0.000 0.426 223 L N 1.617 122.791 121.223 -0.082 0.000 2.137 223 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 223 L C 2.139 178.911 176.870 -0.163 0.000 1.085 223 L CA 1.919 56.657 54.840 -0.170 0.000 0.760 223 L CB -0.355 41.556 42.059 -0.247 0.000 0.893 223 L HN 0.092 nan 8.230 nan 0.000 0.434 224 K N -1.141 119.200 120.400 -0.100 0.000 2.148 224 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 224 K C 1.612 178.206 176.600 -0.009 0.000 1.050 224 K CA 1.508 57.758 56.287 -0.061 0.000 0.942 224 K CB -0.181 32.306 32.500 -0.022 0.000 0.724 224 K HN 0.622 nan 8.250 nan 0.000 0.446 225 T N -1.977 112.582 114.554 0.008 0.000 3.194 225 T HA -0.042 4.308 4.350 -0.000 0.000 0.251 225 T C 1.143 175.865 174.700 0.037 0.000 1.132 225 T CA 0.055 62.167 62.100 0.019 0.000 1.028 225 T CB -0.092 68.784 68.868 0.013 0.000 0.976 225 T HN 0.290 nan 8.240 nan 0.000 0.535 226 Y N 1.171 121.420 120.300 -0.085 0.000 2.609 226 Y HA 0.606 5.156 4.550 -0.000 0.000 0.281 226 Y C 2.476 178.358 175.900 -0.030 0.000 1.132 226 Y CA -0.081 57.976 58.100 -0.072 0.000 1.264 226 Y CB -0.408 37.976 38.460 -0.127 0.000 1.325 226 Y HN 0.199 nan 8.280 nan 0.000 0.514 227 A N 0.392 123.315 122.820 0.173 0.000 2.131 227 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 227 A C 1.248 178.960 177.584 0.214 0.000 1.158 227 A CA 1.601 53.796 52.037 0.263 0.000 0.665 227 A CB -0.646 18.399 19.000 0.076 0.000 0.795 227 A HN 0.606 nan 8.150 nan 0.000 0.460 228 E N -0.599 119.660 120.200 0.099 0.000 2.354 228 E HA 0.285 4.635 4.350 -0.000 0.000 0.252 228 E C -0.033 176.568 176.600 0.002 0.000 1.330 228 E CA -0.256 56.179 56.400 0.060 0.000 1.658 228 E CB 0.298 30.022 29.700 0.040 0.000 1.460 228 E HN 0.362 nan 8.360 nan 0.000 0.435 229 L N 0.172 121.387 121.223 -0.013 0.000 4.194 229 L HA 0.121 4.461 4.340 -0.000 0.000 0.409 229 L C -0.056 176.791 176.870 -0.039 0.000 1.084 229 L CA 0.489 55.270 54.840 -0.098 0.000 1.510 229 L CB 0.639 42.519 42.059 -0.300 0.000 1.780 229 L HN 0.230 nan 8.230 nan 0.000 0.634 230 L N -0.001 121.263 121.223 0.069 0.000 2.966 230 L HA 0.362 4.702 4.340 -0.000 0.000 0.262 230 L C 0.613 177.574 176.870 0.150 0.000 1.165 230 L CA 0.303 55.224 54.840 0.135 0.000 0.978 230 L CB 0.355 42.572 42.059 0.264 0.000 1.337 230 L HN 0.062 nan 8.230 nan 0.000 0.563 231 Q N -0.364 119.519 119.800 0.138 0.000 2.435 231 Q HA -0.180 4.160 4.340 -0.000 0.000 0.286 231 Q C 0.140 176.251 176.000 0.184 0.000 1.229 231 Q CA 1.077 56.962 55.803 0.138 0.000 0.884 231 Q CB -1.899 26.900 28.738 0.102 0.000 1.245 231 Q HN 0.478 nan 8.270 nan 0.000 0.488 232 A N -0.684 122.281 122.820 0.241 0.000 2.325 232 A HA 0.813 5.133 4.320 -0.000 0.000 0.333 232 A C -2.180 175.569 177.584 0.275 0.000 1.155 232 A CA -1.516 50.662 52.037 0.235 0.000 0.814 232 A CB 1.048 20.130 19.000 0.136 0.000 1.206 232 A HN 0.044 nan 8.150 nan 0.000 0.482 233 P HA 0.512 nan 4.420 nan 0.000 0.288 233 P C -0.907 176.544 177.300 0.253 0.000 1.291 233 P CA -0.353 62.890 63.100 0.238 0.000 0.766 233 P CB 0.426 32.354 31.700 0.379 0.000 1.242 234 L N -0.866 120.509 121.223 0.253 0.000 2.705 234 L HA 0.296 4.636 4.340 -0.000 0.000 0.260 234 L C -1.574 175.435 176.870 0.232 0.000 0.921 234 L CA -0.328 54.630 54.840 0.197 0.000 0.948 234 L CB 1.606 43.722 42.059 0.096 0.000 1.427 234 L HN 0.151 nan 8.230 nan 0.000 0.432 235 E N 4.603 124.950 120.200 0.245 0.000 2.593 235 E HA 0.276 4.626 4.350 -0.000 0.000 0.232 235 E C -0.595 176.105 176.600 0.166 0.000 1.026 235 E CA -0.319 56.227 56.400 0.244 0.000 0.772 235 E CB 2.012 31.930 29.700 0.364 0.000 1.310 235 E HN 0.409 nan 8.360 nan 0.000 0.413 236 V N 1.372 121.354 119.914 0.113 0.000 3.061 236 V HA -0.018 4.102 4.120 -0.000 0.000 0.306 236 V C 0.605 176.740 176.094 0.068 0.000 1.118 236 V CA 0.024 62.349 62.300 0.041 0.000 1.231 236 V CB 0.334 32.168 31.823 0.018 0.000 0.956 236 V HN 0.668 nan 8.190 nan 0.000 0.499 237 C N 3.036 122.308 119.300 -0.046 0.000 2.782 237 C HA 0.510 4.970 4.460 -0.000 0.000 0.328 237 C C -0.154 174.765 174.990 -0.118 0.000 1.145 237 C CA -0.779 58.272 59.018 0.056 0.000 1.358 237 C CB 1.127 28.964 27.740 0.162 0.000 1.841 237 C HN 0.841 nan 8.230 nan 0.000 0.477 238 Y N 0.909 121.247 120.300 0.063 0.000 2.531 238 Y HA 0.309 4.859 4.550 -0.000 0.000 0.249 238 Y C 1.392 177.314 175.900 0.036 0.000 1.168 238 Y CA -0.007 58.120 58.100 0.045 0.000 1.226 238 Y CB 0.388 38.871 38.460 0.039 0.000 1.177 238 Y HN 0.832 nan 8.280 nan 0.000 0.527 239 T N -3.983 110.669 114.554 0.164 0.000 2.853 239 T HA 0.219 4.569 4.350 -0.000 0.000 0.311 239 T C 0.556 175.312 174.700 0.093 0.000 1.307 239 T CA -1.063 61.101 62.100 0.107 0.000 1.019 239 T CB 1.909 70.841 68.868 0.105 0.000 1.264 239 T HN 0.147 nan 8.240 nan 0.000 0.497 240 K N 0.456 120.891 120.400 0.058 0.000 2.280 240 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 240 K C 1.133 177.805 176.600 0.119 0.000 1.047 240 K CA 1.556 57.884 56.287 0.067 0.000 0.942 240 K CB -0.138 32.377 32.500 0.025 0.000 0.739 240 K HN 0.659 nan 8.250 nan 0.000 0.457 241 E N 1.747 122.003 120.200 0.095 0.000 2.016 241 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 241 E C 1.928 178.585 176.600 0.094 0.000 0.985 241 E CA 1.505 57.954 56.400 0.081 0.000 0.802 241 E CB -0.031 29.706 29.700 0.061 0.000 0.762 241 E HN 0.404 nan 8.360 nan 0.000 0.448 242 E N 0.141 120.410 120.200 0.116 0.000 2.118 242 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 242 E C 1.877 178.559 176.600 0.136 0.000 0.992 242 E CA 0.898 57.370 56.400 0.121 0.000 0.804 242 E CB -0.232 29.561 29.700 0.156 0.000 0.741 242 E HN 0.154 nan 8.360 nan 0.000 0.458 243 F N 2.158 122.114 119.950 0.009 0.000 2.046 243 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 243 F C 2.581 178.361 175.800 -0.034 0.000 1.123 243 F CA 2.122 60.109 58.000 -0.021 0.000 1.199 243 F CB -0.413 38.548 39.000 -0.064 0.000 0.972 243 F HN -0.087 nan 8.300 nan 0.000 0.474 244 Q N 0.420 120.193 119.800 -0.045 0.000 2.170 244 Q HA -0.216 4.123 4.340 -0.000 0.000 0.203 244 Q C 2.112 178.041 176.000 -0.117 0.000 0.976 244 Q CA 1.951 57.667 55.803 -0.146 0.000 0.858 244 Q CB -0.389 28.346 28.738 -0.005 0.000 0.907 244 Q HN 0.639 nan 8.270 nan 0.000 0.433 245 Q N -1.179 118.591 119.800 -0.050 0.000 2.123 245 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 245 Q C 1.853 177.813 176.000 -0.065 0.000 0.966 245 Q CA 1.254 57.035 55.803 -0.038 0.000 0.845 245 Q CB -0.080 28.656 28.738 -0.002 0.000 0.907 245 Q HN 0.492 nan 8.270 nan 0.000 0.439 246 A N 1.001 123.786 122.820 -0.059 0.000 2.021 246 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 246 A C 1.915 179.505 177.584 0.011 0.000 1.163 246 A CA 0.889 52.907 52.037 -0.031 0.000 0.676 246 A CB -0.214 18.857 19.000 0.119 0.000 0.818 246 A HN 0.178 nan 8.150 nan 0.000 0.453 247 K N 0.219 120.534 120.400 -0.142 0.000 2.152 247 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 247 K C 1.596 178.243 176.600 0.079 0.000 1.048 247 K CA 1.847 58.024 56.287 -0.183 0.000 0.933 247 K CB -0.123 32.011 32.500 -0.611 0.000 0.721 247 K HN 0.612 nan 8.250 nan 0.000 0.447 248 E N 0.182 120.381 120.200 -0.002 0.000 2.190 248 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 248 E C 1.771 178.355 176.600 -0.027 0.000 0.978 248 E CA 0.328 56.745 56.400 0.027 0.000 0.839 248 E CB 0.011 29.708 29.700 -0.004 0.000 0.787 248 E HN 0.175 nan 8.360 nan 0.000 0.473 249 L N 0.281 121.403 121.223 -0.170 0.000 2.187 249 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 249 L C 0.871 177.487 176.870 -0.422 0.000 1.100 249 L CA 1.670 56.284 54.840 -0.377 0.000 0.765 249 L CB -0.142 41.523 42.059 -0.657 0.000 0.904 249 L HN -0.001 nan 8.230 nan 0.000 0.437 250 F N -1.361 118.635 119.950 0.077 0.000 2.684 250 F HA 0.290 4.817 4.527 -0.000 0.000 0.298 250 F C 2.016 177.939 175.800 0.206 0.000 1.120 250 F CA -0.038 58.052 58.000 0.151 0.000 1.332 250 F CB -0.735 38.219 39.000 -0.077 0.000 0.986 250 F HN -0.097 nan 8.300 nan 0.000 0.524 251 S N -0.118 115.723 115.700 0.235 0.000 2.447 251 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 251 S C 1.884 176.550 174.600 0.111 0.000 1.006 251 S CA 1.009 59.295 58.200 0.142 0.000 0.957 251 S CB -0.088 63.163 63.200 0.085 0.000 0.773 251 S HN 0.326 nan 8.310 nan 0.000 0.507 252 E N 0.145 120.435 120.200 0.149 0.000 2.427 252 E HA 0.056 4.405 4.350 -0.000 0.000 0.196 252 E C -0.442 176.114 176.600 -0.074 0.000 1.028 252 E CA 0.398 56.809 56.400 0.018 0.000 0.864 252 E CB -0.058 29.625 29.700 -0.029 0.000 0.813 252 E HN 0.553 nan 8.360 nan 0.000 0.514 253 Y N 1.417 121.735 120.300 0.030 0.000 2.320 253 Y HA 0.063 4.613 4.550 -0.000 0.000 0.324 253 Y C 1.506 177.346 175.900 -0.101 0.000 1.190 253 Y CA -0.637 57.453 58.100 -0.017 0.000 1.215 253 Y CB 0.973 39.447 38.460 0.024 0.000 1.221 253 Y HN -0.104 nan 8.280 nan 0.000 0.486 254 D N -0.233 120.148 120.400 -0.031 0.000 2.240 254 D HA -0.049 4.590 4.640 -0.000 0.000 0.206 254 D C -0.184 176.078 176.300 -0.064 0.000 0.963 254 D CA 0.930 54.856 54.000 -0.124 0.000 0.863 254 D CB 0.136 40.784 40.800 -0.255 0.000 0.973 254 D HN 0.609 nan 8.370 nan 0.000 0.501 255 H N 0.039 118.976 119.070 -0.222 0.000 2.860 255 H HA 0.463 5.018 4.556 -0.000 0.000 0.312 255 H C -1.141 173.785 175.328 -0.669 0.000 0.995 255 H CA -0.691 55.064 56.048 -0.488 0.000 1.311 255 H CB 2.159 31.607 29.762 -0.523 0.000 1.478 255 H HN -0.209 nan 8.280 nan 0.000 0.508 256 V N 5.356 124.964 119.914 -0.509 0.000 2.334 256 V HA 0.174 4.294 4.120 -0.000 0.000 0.281 256 V C -0.527 175.323 176.094 -0.407 0.000 1.016 256 V CA -0.614 61.428 62.300 -0.430 0.000 0.832 256 V CB 0.222 32.002 31.823 -0.072 0.000 0.999 256 V HN 0.527 nan 8.190 nan 0.000 0.439 257 F N 4.098 123.966 119.950 -0.136 0.000 2.411 257 F HA 0.533 5.059 4.527 -0.000 0.000 0.355 257 F C 0.336 176.203 175.800 0.112 0.000 1.117 257 F CA -0.601 57.387 58.000 -0.020 0.000 1.139 257 F CB 1.349 40.303 39.000 -0.077 0.000 1.120 257 F HN 0.184 nan 8.300 nan 0.000 0.493 258 V N 2.225 122.323 119.914 0.306 0.000 2.532 258 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 258 V C -0.732 175.482 176.094 0.201 0.000 1.041 258 V CA -0.708 61.748 62.300 0.259 0.000 0.926 258 V CB 1.898 33.888 31.823 0.279 0.000 0.992 258 V HN 0.634 nan 8.190 nan 0.000 0.457 259 D N 2.321 122.808 120.400 0.145 0.000 2.593 259 D HA 0.533 5.173 4.640 -0.000 0.000 0.251 259 D C -0.019 176.320 176.300 0.066 0.000 1.140 259 D CA -0.189 53.859 54.000 0.081 0.000 0.855 259 D CB 1.846 42.657 40.800 0.019 0.000 1.267 259 D HN 0.751 nan 8.370 nan 0.000 0.532 260 T N 0.437 115.047 114.554 0.094 0.000 2.912 260 T HA 0.789 5.139 4.350 -0.000 0.000 0.280 260 T C 0.491 175.236 174.700 0.075 0.000 0.989 260 T CA -0.886 61.269 62.100 0.092 0.000 0.995 260 T CB 1.378 70.355 68.868 0.181 0.000 1.077 260 T HN 0.429 nan 8.240 nan 0.000 0.531 261 A N 0.112 122.963 122.820 0.052 0.000 2.351 261 A HA 0.646 4.966 4.320 -0.000 0.000 0.257 261 A C 0.818 178.424 177.584 0.036 0.000 1.087 261 A CA -0.368 51.683 52.037 0.024 0.000 0.798 261 A CB -0.342 18.647 19.000 -0.018 0.000 1.033 261 A HN 1.252 nan 8.150 nan 0.000 0.488 262 G N 1.762 110.569 108.800 0.010 0.000 2.356 262 G HA2 0.507 4.467 3.960 -0.000 0.000 0.300 262 G HA3 0.507 4.467 3.960 -0.000 0.000 0.300 262 G C 0.074 174.883 174.900 -0.151 0.000 1.107 262 G CA -0.450 44.661 45.100 0.018 0.000 0.960 262 G HN 0.580 nan 8.290 nan 0.000 0.418 263 R N 1.143 121.498 120.500 -0.242 0.000 2.939 263 R HA 0.355 4.695 4.340 -0.000 0.000 0.254 263 R C -0.749 175.279 176.300 -0.453 0.000 1.123 263 R CA -1.233 54.459 56.100 -0.680 0.000 1.020 263 R CB 1.313 30.801 30.300 -1.352 0.000 1.206 263 R HN 0.558 nan 8.270 nan 0.000 0.491 264 N N 0.834 119.262 118.700 -0.453 0.000 2.699 264 N HA 0.132 4.872 4.740 -0.000 0.000 0.232 264 N C -0.779 174.674 175.510 -0.095 0.000 1.027 264 N CA -0.209 52.770 53.050 -0.118 0.000 0.920 264 N CB -0.093 38.363 38.487 -0.052 0.000 1.148 264 N HN 0.356 nan 8.380 nan 0.000 0.509 265 F N 1.372 121.372 119.950 0.083 0.000 2.712 265 F HA 0.133 4.660 4.527 -0.000 0.000 0.297 265 F C 1.845 177.672 175.800 0.046 0.000 1.278 265 F CA 0.101 58.135 58.000 0.056 0.000 1.441 265 F CB -0.074 38.942 39.000 0.028 0.000 1.063 265 F HN 0.475 nan 8.300 nan 0.000 0.511 266 K N 0.867 121.365 120.400 0.163 0.000 2.437 266 K HA -0.009 4.311 4.320 -0.000 0.000 0.198 266 K C -0.474 176.164 176.600 0.063 0.000 1.024 266 K CA 0.134 56.495 56.287 0.123 0.000 1.148 266 K CB 0.023 32.583 32.500 0.100 0.000 0.860 266 K HN 0.286 nan 8.250 nan 0.000 0.515 267 D N -0.373 120.051 120.400 0.040 0.000 2.736 267 D HA 0.139 4.779 4.640 -0.000 0.000 0.243 267 D C -1.838 174.424 176.300 -0.063 0.000 1.304 267 D CA -1.912 52.070 54.000 -0.030 0.000 0.934 267 D CB 1.953 42.715 40.800 -0.064 0.000 1.382 267 D HN -0.170 nan 8.370 nan 0.000 0.571 268 P HA -0.240 nan 4.420 nan 0.000 0.221 268 P C 1.324 178.536 177.300 -0.148 0.000 1.145 268 P CA 0.857 63.898 63.100 -0.098 0.000 0.795 268 P CB 0.393 32.039 31.700 -0.090 0.000 0.775 269 Q N 0.064 119.729 119.800 -0.226 0.000 2.047 269 Q HA -0.237 4.103 4.340 -0.000 0.000 0.211 269 Q C 1.871 177.651 176.000 -0.367 0.000 1.005 269 Q CA 2.026 57.619 55.803 -0.350 0.000 0.866 269 Q CB -0.720 27.686 28.738 -0.554 0.000 0.938 269 Q HN 0.211 nan 8.270 nan 0.000 0.414 270 Y N 0.264 120.433 120.300 -0.218 0.000 2.497 270 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 270 Y C 1.994 177.790 175.900 -0.172 0.000 1.137 270 Y CA 0.732 58.671 58.100 -0.268 0.000 1.285 270 Y CB -0.124 38.025 38.460 -0.519 0.000 0.991 270 Y HN 0.204 nan 8.280 nan 0.000 0.556 271 I N -0.290 120.267 120.570 -0.023 0.000 2.202 271 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 271 I C 1.887 177.969 176.117 -0.059 0.000 1.091 271 I CA 1.386 62.652 61.300 -0.058 0.000 1.368 271 I CB -0.338 37.569 38.000 -0.154 0.000 1.058 271 I HN 0.167 nan 8.210 nan 0.000 0.410 272 D N 0.756 121.112 120.400 -0.073 0.000 2.104 272 D HA -0.263 4.377 4.640 -0.000 0.000 0.194 272 D C 1.949 178.225 176.300 -0.041 0.000 0.994 272 D CA 1.452 55.417 54.000 -0.059 0.000 0.830 272 D CB -0.370 40.384 40.800 -0.077 0.000 0.959 272 D HN 0.437 nan 8.370 nan 0.000 0.452 273 E N 0.158 120.333 120.200 -0.043 0.000 2.130 273 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 273 E C 2.170 178.752 176.600 -0.029 0.000 0.998 273 E CA 0.593 56.979 56.400 -0.023 0.000 0.806 273 E CB -0.067 29.646 29.700 0.022 0.000 0.738 273 E HN 0.060 nan 8.360 nan 0.000 0.459 274 L N 1.095 122.312 121.223 -0.011 0.000 2.056 274 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 274 L C 2.031 178.862 176.870 -0.065 0.000 1.078 274 L CA 1.728 56.545 54.840 -0.039 0.000 0.749 274 L CB -0.160 41.903 42.059 0.008 0.000 0.901 274 L HN -0.024 nan 8.230 nan 0.000 0.433 275 K N -0.790 119.623 120.400 0.022 0.000 2.057 275 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 275 K C 1.932 178.518 176.600 -0.024 0.000 1.049 275 K CA 1.250 57.585 56.287 0.080 0.000 0.931 275 K CB -0.129 32.416 32.500 0.076 0.000 0.714 275 K HN 0.288 nan 8.250 nan 0.000 0.440 276 E N 0.461 120.634 120.200 -0.044 0.000 2.005 276 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 276 E C 2.235 178.778 176.600 -0.095 0.000 1.010 276 E CA 1.645 58.015 56.400 -0.050 0.000 0.825 276 E CB -0.899 28.778 29.700 -0.039 0.000 0.769 276 E HN 0.218 nan 8.360 nan 0.000 0.456 277 T N 1.754 116.220 114.554 -0.146 0.000 2.635 277 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 277 T C 0.981 175.419 174.700 -0.436 0.000 1.040 277 T CA 1.055 63.015 62.100 -0.234 0.000 1.156 277 T CB -0.254 68.446 68.868 -0.281 0.000 0.863 277 T HN -0.039 nan 8.240 nan 0.000 0.430 278 I N 2.700 122.913 120.570 -0.596 0.000 2.315 278 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 278 I C -1.594 174.253 176.117 -0.449 0.000 1.006 278 I CA -2.467 58.354 61.300 -0.798 0.000 1.265 278 I CB 1.381 38.701 38.000 -1.134 0.000 1.387 278 I HN -0.035 nan 8.210 nan 0.000 0.475 279 P HA 0.007 nan 4.420 nan 0.000 0.245 279 P C 0.181 177.545 177.300 0.108 0.000 1.212 279 P CA -0.069 63.036 63.100 0.007 0.000 0.774 279 P CB -0.024 31.720 31.700 0.073 0.000 0.999 280 F N 1.013 121.014 119.950 0.085 0.000 2.861 280 F HA -0.238 4.289 4.527 -0.000 0.000 0.230 280 F C 1.392 177.240 175.800 0.081 0.000 1.020 280 F CA 0.432 58.484 58.000 0.086 0.000 0.852 280 F CB -1.854 37.179 39.000 0.055 0.000 0.724 280 F HN 0.178 nan 8.300 nan 0.000 0.843 281 E N -0.101 120.233 120.200 0.222 0.000 3.976 281 E HA 0.089 4.438 4.350 -0.000 0.000 0.377 281 E C 1.226 177.930 176.600 0.174 0.000 1.526 281 E CA 0.725 57.227 56.400 0.171 0.000 2.100 281 E CB -0.039 29.744 29.700 0.138 0.000 1.275 281 E HN 0.146 nan 8.360 nan 0.000 0.764 282 S N 0.038 115.820 115.700 0.138 0.000 2.348 282 S HA -0.107 4.363 4.470 -0.000 0.000 0.219 282 S C 1.659 176.336 174.600 0.128 0.000 1.033 282 S CA 1.194 59.461 58.200 0.111 0.000 0.974 282 S CB -0.435 62.810 63.200 0.076 0.000 0.868 282 S HN 0.642 nan 8.310 nan 0.000 0.459 283 S N 1.136 116.933 115.700 0.161 0.000 2.981 283 S HA 0.199 4.669 4.470 -0.000 0.000 0.235 283 S C 0.236 174.982 174.600 0.242 0.000 0.983 283 S CA -0.005 58.295 58.200 0.165 0.000 1.051 283 S CB -0.937 62.349 63.200 0.143 0.000 0.814 283 S HN 0.323 nan 8.310 nan 0.000 0.518 284 I N 0.944 121.662 120.570 0.246 0.000 2.525 284 I HA 0.398 4.568 4.170 -0.000 0.000 0.301 284 I C -0.015 176.213 176.117 0.185 0.000 0.992 284 I CA -0.654 60.816 61.300 0.284 0.000 1.162 284 I CB 2.004 40.210 38.000 0.344 0.000 1.332 284 I HN 0.211 nan 8.210 nan 0.000 0.458 285 Q N 4.483 124.392 119.800 0.181 0.000 2.533 285 Q HA 0.299 4.639 4.340 -0.000 0.000 0.251 285 Q C -1.420 174.607 176.000 0.045 0.000 0.966 285 Q CA -0.529 55.298 55.803 0.040 0.000 0.714 285 Q CB 1.447 30.223 28.738 0.063 0.000 1.284 285 Q HN 0.764 nan 8.270 nan 0.000 0.478 286 S N 2.589 118.264 115.700 -0.040 0.000 2.457 286 S HA 0.632 5.102 4.470 -0.000 0.000 0.289 286 S C -0.539 173.830 174.600 -0.385 0.000 1.163 286 S CA -0.557 57.629 58.200 -0.023 0.000 1.078 286 S CB 0.490 63.850 63.200 0.266 0.000 0.987 286 S HN 0.344 nan 8.310 nan 0.000 0.482 287 F N 1.975 121.690 119.950 -0.391 0.000 2.421 287 F HA 0.533 5.060 4.527 -0.000 0.000 0.337 287 F C -0.079 175.279 175.800 -0.736 0.000 1.105 287 F CA -1.486 56.242 58.000 -0.453 0.000 1.049 287 F CB 1.205 40.042 39.000 -0.272 0.000 1.139 287 F HN 0.455 nan 8.300 nan 0.000 0.479 288 L N 4.526 125.453 121.223 -0.492 0.000 2.264 288 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 288 L C -0.814 175.852 176.870 -0.340 0.000 1.044 288 L CA -0.520 53.991 54.840 -0.549 0.000 0.807 288 L CB 0.885 42.659 42.059 -0.475 0.000 1.192 288 L HN 0.370 nan 8.230 nan 0.000 0.425 289 V N 7.157 126.885 119.914 -0.310 0.000 2.334 289 V HA 0.398 4.518 4.120 -0.000 0.000 0.267 289 V C 0.275 176.223 176.094 -0.245 0.000 1.040 289 V CA -0.400 61.753 62.300 -0.244 0.000 0.866 289 V CB 0.525 32.259 31.823 -0.149 0.000 1.019 289 V HN 0.616 nan 8.190 nan 0.000 0.468 290 L N 3.068 124.071 121.223 -0.367 0.000 2.319 290 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 290 L C 0.331 177.118 176.870 -0.139 0.000 1.011 290 L CA -0.401 54.274 54.840 -0.275 0.000 0.818 290 L CB 2.305 44.133 42.059 -0.384 0.000 1.316 290 L HN 0.595 nan 8.230 nan 0.000 0.432 291 S N 0.133 115.834 115.700 0.002 0.000 2.554 291 S HA 0.466 4.936 4.470 -0.000 0.000 0.278 291 S C 0.857 175.562 174.600 0.175 0.000 1.242 291 S CA 0.015 58.263 58.200 0.079 0.000 1.051 291 S CB 1.702 64.938 63.200 0.059 0.000 0.986 291 S HN 0.688 nan 8.310 nan 0.000 0.502 292 A N 3.042 125.978 122.820 0.194 0.000 1.969 292 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 292 A C 2.045 179.701 177.584 0.121 0.000 1.169 292 A CA 1.791 53.939 52.037 0.185 0.000 0.635 292 A CB -1.311 17.780 19.000 0.151 0.000 0.810 292 A HN 1.027 nan 8.150 nan 0.000 0.445 293 T N -1.921 112.691 114.554 0.096 0.000 3.163 293 T HA 0.434 4.784 4.350 -0.000 0.000 0.260 293 T C 0.712 175.456 174.700 0.074 0.000 1.156 293 T CA 0.417 62.561 62.100 0.072 0.000 1.072 293 T CB -0.622 68.279 68.868 0.056 0.000 0.937 293 T HN 0.582 nan 8.240 nan 0.000 0.528 294 A N 1.430 124.305 122.820 0.092 0.000 2.388 294 A HA 0.470 4.790 4.320 -0.000 0.000 0.257 294 A C 0.441 178.082 177.584 0.095 0.000 1.095 294 A CA -0.758 51.331 52.037 0.086 0.000 0.791 294 A CB 0.368 19.424 19.000 0.092 0.000 1.029 294 A HN 0.481 nan 8.150 nan 0.000 0.489 295 K N 0.285 120.729 120.400 0.074 0.000 2.230 295 K HA 0.054 4.374 4.320 -0.000 0.000 0.253 295 K C 0.442 177.114 176.600 0.120 0.000 1.008 295 K CA 0.091 56.429 56.287 0.086 0.000 0.910 295 K CB 0.287 32.815 32.500 0.047 0.000 0.994 295 K HN 0.779 nan 8.250 nan 0.000 0.495 296 Y N 1.398 121.718 120.300 0.034 0.000 2.206 296 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 296 Y C 2.067 177.987 175.900 0.032 0.000 1.123 296 Y CA 1.575 59.701 58.100 0.043 0.000 1.142 296 Y CB -0.148 38.343 38.460 0.051 0.000 1.006 296 Y HN 0.710 nan 8.280 nan 0.000 0.518 297 E N 0.767 120.851 120.200 -0.193 0.000 2.147 297 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 297 E C 1.533 177.918 176.600 -0.357 0.000 1.005 297 E CA 2.047 58.271 56.400 -0.293 0.000 0.810 297 E CB -0.310 29.309 29.700 -0.136 0.000 0.736 297 E HN 0.594 nan 8.360 nan 0.000 0.460 298 D N -1.096 119.171 120.400 -0.223 0.000 2.084 298 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 298 D C 1.922 178.165 176.300 -0.094 0.000 0.981 298 D CA 1.227 55.124 54.000 -0.171 0.000 0.841 298 D CB -0.243 40.518 40.800 -0.064 0.000 0.997 298 D HN 0.211 nan 8.370 nan 0.000 0.454 299 M N 0.376 119.946 119.600 -0.049 0.000 2.202 299 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 299 M C 2.079 178.377 176.300 -0.003 0.000 1.063 299 M CA 1.067 56.375 55.300 0.014 0.000 1.097 299 M CB -0.215 32.429 32.600 0.073 0.000 1.382 299 M HN -0.035 nan 8.290 nan 0.000 0.413 300 K N 0.263 120.564 120.400 -0.164 0.000 2.034 300 K HA -0.227 4.093 4.320 -0.000 0.000 0.214 300 K C 1.731 178.391 176.600 0.101 0.000 1.051 300 K CA 1.823 58.025 56.287 -0.142 0.000 0.931 300 K CB -0.220 32.060 32.500 -0.367 0.000 0.715 300 K HN 0.541 nan 8.250 nan 0.000 0.446 301 H N -0.301 118.731 119.070 -0.065 0.000 2.389 301 H HA -0.059 4.496 4.556 -0.000 0.000 0.299 301 H C 2.292 177.658 175.328 0.063 0.000 1.081 301 H CA 1.211 57.260 56.048 0.001 0.000 1.345 301 H CB 0.041 29.806 29.762 0.004 0.000 1.393 301 H HN 0.217 nan 8.280 nan 0.000 0.520 302 I N 0.550 121.251 120.570 0.219 0.000 2.179 302 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 302 I C 2.327 178.621 176.117 0.295 0.000 1.088 302 I CA 0.872 62.324 61.300 0.254 0.000 1.357 302 I CB -0.208 37.905 38.000 0.189 0.000 1.051 302 I HN 0.056 nan 8.210 nan 0.000 0.409 303 V N 0.809 120.833 119.914 0.183 0.000 2.594 303 V HA -0.280 3.840 4.120 -0.000 0.000 0.253 303 V C 2.421 178.615 176.094 0.166 0.000 1.069 303 V CA 1.732 64.131 62.300 0.164 0.000 1.082 303 V CB -0.777 31.137 31.823 0.150 0.000 0.680 303 V HN 0.375 nan 8.190 nan 0.000 0.469 304 K N -0.171 120.308 120.400 0.132 0.000 2.044 304 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 304 K C 2.429 179.065 176.600 0.059 0.000 1.049 304 K CA 0.717 57.045 56.287 0.067 0.000 0.945 304 K CB -0.072 32.433 32.500 0.008 0.000 0.724 304 K HN 0.166 nan 8.250 nan 0.000 0.440 305 R N -0.076 120.469 120.500 0.076 0.000 2.139 305 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 305 R C 1.646 177.868 176.300 -0.130 0.000 1.145 305 R CA 1.236 57.320 56.100 -0.027 0.000 0.976 305 R CB -0.664 29.621 30.300 -0.025 0.000 0.866 305 R HN 0.232 nan 8.270 nan 0.000 0.449 306 F N 1.036 120.948 119.950 -0.063 0.000 2.725 306 F HA 0.011 4.537 4.527 -0.000 0.000 0.303 306 F C 1.972 177.707 175.800 -0.109 0.000 1.167 306 F CA 0.336 58.268 58.000 -0.114 0.000 1.403 306 F CB -0.207 38.715 39.000 -0.130 0.000 1.077 306 F HN 0.009 nan 8.300 nan 0.000 0.537 307 S N -1.494 114.228 115.700 0.036 0.000 2.461 307 S HA -0.142 4.327 4.470 -0.000 0.000 0.228 307 S C 2.162 176.732 174.600 -0.049 0.000 1.005 307 S CA 0.905 59.101 58.200 -0.007 0.000 0.942 307 S CB -0.641 62.552 63.200 -0.011 0.000 0.776 307 S HN 0.384 nan 8.310 nan 0.000 0.514 308 S N 0.921 116.577 115.700 -0.072 0.000 2.406 308 S HA 0.150 4.620 4.470 -0.000 0.000 0.224 308 S C 0.731 175.258 174.600 -0.122 0.000 1.030 308 S CA 0.279 58.426 58.200 -0.088 0.000 0.958 308 S CB -0.764 62.383 63.200 -0.089 0.000 0.811 308 S HN 0.446 nan 8.310 nan 0.000 0.489 309 V N 5.153 124.979 119.914 -0.147 0.000 2.461 309 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 309 V C -2.408 173.542 176.094 -0.240 0.000 1.047 309 V CA -2.552 59.602 62.300 -0.244 0.000 0.955 309 V CB 1.128 32.805 31.823 -0.243 0.000 0.988 309 V HN 0.290 nan 8.190 nan 0.000 0.471 310 P HA 0.334 nan 4.420 nan 0.000 0.274 310 P C -1.120 176.040 177.300 -0.233 0.000 1.231 310 P CA 0.021 62.944 63.100 -0.297 0.000 0.790 310 P CB 1.440 32.947 31.700 -0.322 0.000 0.951 311 V N -1.313 118.494 119.914 -0.178 0.000 2.817 311 V HA 0.365 4.485 4.120 -0.000 0.000 0.303 311 V C 0.300 176.215 176.094 -0.299 0.000 1.151 311 V CA -0.778 61.412 62.300 -0.182 0.000 0.929 311 V CB 1.226 32.933 31.823 -0.194 0.000 1.030 311 V HN 0.287 nan 8.190 nan 0.000 0.427 312 N N 2.178 120.660 118.700 -0.365 0.000 2.132 312 N HA 0.081 4.821 4.740 -0.000 0.000 0.188 312 N C 0.906 176.102 175.510 -0.524 0.000 1.069 312 N CA 1.073 53.868 53.050 -0.426 0.000 0.887 312 N CB -0.195 37.982 38.487 -0.517 0.000 1.059 312 N HN 0.851 nan 8.380 nan 0.000 0.453 313 Q N -0.934 118.445 119.800 -0.702 0.000 2.270 313 Q HA 0.317 4.657 4.340 -0.000 0.000 0.167 313 Q C -0.803 174.870 176.000 -0.545 0.000 1.023 313 Q CA -0.166 55.276 55.803 -0.601 0.000 1.070 313 Q CB 0.110 28.495 28.738 -0.588 0.000 1.504 313 Q HN 0.299 nan 8.270 nan 0.000 0.536 314 Y N -0.765 119.322 120.300 -0.355 0.000 2.545 314 Y HA 0.527 5.077 4.550 -0.000 0.000 0.348 314 Y C -0.493 175.255 175.900 -0.252 0.000 1.002 314 Y CA -0.967 56.926 58.100 -0.344 0.000 1.039 314 Y CB 1.599 39.862 38.460 -0.328 0.000 1.271 314 Y HN 0.319 nan 8.280 nan 0.000 0.467 315 I N 3.586 124.083 120.570 -0.121 0.000 2.529 315 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 315 I C -1.606 174.311 176.117 -0.333 0.000 1.088 315 I CA -0.442 60.793 61.300 -0.109 0.000 1.062 315 I CB 1.198 39.174 38.000 -0.040 0.000 1.218 315 I HN 0.356 nan 8.210 nan 0.000 0.442 316 F N 4.121 124.036 119.950 -0.057 0.000 2.436 316 F HA 0.496 5.023 4.527 -0.000 0.000 0.340 316 F C 0.889 176.684 175.800 -0.007 0.000 1.113 316 F CA -0.370 57.589 58.000 -0.068 0.000 1.022 316 F CB 2.059 40.991 39.000 -0.113 0.000 1.128 316 F HN 0.353 nan 8.300 nan 0.000 0.466 317 T N -1.225 113.407 114.554 0.131 0.000 2.940 317 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 317 T C -0.304 174.457 174.700 0.101 0.000 1.045 317 T CA -1.083 61.071 62.100 0.091 0.000 1.018 317 T CB 1.532 70.419 68.868 0.030 0.000 1.151 317 T HN 0.609 nan 8.240 nan 0.000 0.529 318 K N 0.314 120.758 120.400 0.072 0.000 3.071 318 K HA -0.155 4.164 4.320 -0.000 0.000 0.265 318 K C 1.067 177.713 176.600 0.076 0.000 1.060 318 K CA 0.819 57.144 56.287 0.064 0.000 0.767 318 K CB -1.928 30.606 32.500 0.055 0.000 1.241 318 K HN 0.750 nan 8.250 nan 0.000 0.486 319 I N -1.809 118.815 120.570 0.090 0.000 3.334 319 I HA -0.106 4.064 4.170 -0.000 0.000 0.282 319 I C 1.243 177.397 176.117 0.061 0.000 1.313 319 I CA 1.125 62.480 61.300 0.091 0.000 1.396 319 I CB -0.171 37.898 38.000 0.115 0.000 1.054 319 I HN 0.185 nan 8.210 nan 0.000 0.495 320 D N 0.823 121.254 120.400 0.051 0.000 2.368 320 D HA -0.031 4.609 4.640 -0.000 0.000 0.218 320 D C 1.180 177.498 176.300 0.031 0.000 1.112 320 D CA 0.068 54.090 54.000 0.036 0.000 0.834 320 D CB 0.386 41.205 40.800 0.033 0.000 0.953 320 D HN 0.629 nan 8.370 nan 0.000 0.505 321 E N -0.237 119.984 120.200 0.035 0.000 2.571 321 E HA 0.034 4.384 4.350 -0.000 0.000 0.222 321 E C 0.179 176.798 176.600 0.031 0.000 0.904 321 E CA -0.023 56.395 56.400 0.030 0.000 1.157 321 E CB 1.119 30.838 29.700 0.032 0.000 1.158 321 E HN 0.017 nan 8.360 nan 0.000 0.540 322 T N -1.441 113.135 114.554 0.036 0.000 2.862 322 T HA 0.186 4.536 4.350 -0.000 0.000 0.276 322 T C 0.902 175.615 174.700 0.021 0.000 0.974 322 T CA -0.095 62.026 62.100 0.034 0.000 0.966 322 T CB 1.587 70.483 68.868 0.046 0.000 1.072 322 T HN -0.114 nan 8.240 nan 0.000 0.538 323 T N 1.277 115.841 114.554 0.016 0.000 3.015 323 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 323 T C -0.040 174.654 174.700 -0.010 0.000 1.057 323 T CA 0.313 62.415 62.100 0.003 0.000 1.066 323 T CB 0.080 68.950 68.868 0.003 0.000 0.959 323 T HN 0.771 nan 8.240 nan 0.000 0.488 324 S N 0.472 116.168 115.700 -0.007 0.000 2.556 324 S HA 0.400 4.870 4.470 -0.000 0.000 0.280 324 S C -0.450 174.141 174.600 -0.015 0.000 1.141 324 S CA -0.827 57.355 58.200 -0.030 0.000 0.883 324 S CB 0.806 63.982 63.200 -0.040 0.000 1.103 324 S HN -0.089 nan 8.310 nan 0.000 0.453 325 L N 2.350 123.544 121.223 -0.047 0.000 2.645 325 L HA 0.262 4.601 4.340 -0.000 0.000 0.235 325 L C 2.198 179.108 176.870 0.067 0.000 1.150 325 L CA 1.220 56.068 54.840 0.013 0.000 0.911 325 L CB -2.020 39.990 42.059 -0.081 0.000 1.077 325 L HN 1.081 nan 8.230 nan 0.000 0.438 326 G N 1.038 109.844 108.800 0.009 0.000 2.529 326 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 326 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 326 G C 1.729 176.675 174.900 0.078 0.000 1.177 326 G CA 1.372 46.488 45.100 0.027 0.000 0.773 326 G HN 0.543 nan 8.290 nan 0.000 0.573 327 S N 0.209 115.943 115.700 0.057 0.000 2.382 327 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 327 S C 2.251 176.891 174.600 0.066 0.000 1.027 327 S CA 1.432 59.678 58.200 0.076 0.000 0.991 327 S CB -0.497 62.798 63.200 0.159 0.000 0.823 327 S HN 0.138 nan 8.310 nan 0.000 0.469 328 V N 0.956 120.874 119.914 0.007 0.000 2.490 328 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 328 V C 2.025 178.024 176.094 -0.158 0.000 1.061 328 V CA 1.789 63.922 62.300 -0.278 0.000 1.064 328 V CB -1.064 30.478 31.823 -0.468 0.000 0.670 328 V HN 0.491 nan 8.190 nan 0.000 0.461 329 F N 1.828 121.791 119.950 0.022 0.000 2.039 329 F HA -0.149 4.378 4.527 -0.000 0.000 0.294 329 F C 2.471 178.244 175.800 -0.044 0.000 1.130 329 F CA 1.945 60.000 58.000 0.092 0.000 1.189 329 F CB -0.511 38.542 39.000 0.089 0.000 0.983 329 F HN 0.135 nan 8.300 nan 0.000 0.471 330 N N 0.947 119.656 118.700 0.015 0.000 2.182 330 N HA -0.245 4.495 4.740 -0.000 0.000 0.192 330 N C 1.922 177.354 175.510 -0.129 0.000 1.007 330 N CA 1.797 54.695 53.050 -0.253 0.000 0.873 330 N CB -0.377 37.572 38.487 -0.896 0.000 0.998 330 N HN 0.303 nan 8.380 nan 0.000 0.436 331 I N 1.224 121.807 120.570 0.022 0.000 2.162 331 I HA -0.147 4.023 4.170 -0.000 0.000 0.238 331 I C 2.415 178.529 176.117 -0.004 0.000 1.076 331 I CA 0.667 62.061 61.300 0.157 0.000 1.353 331 I CB -1.144 36.943 38.000 0.146 0.000 1.063 331 I HN 0.063 nan 8.210 nan 0.000 0.408 332 L N 0.948 122.066 121.223 -0.175 0.000 2.081 332 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 332 L C 2.758 179.522 176.870 -0.176 0.000 1.080 332 L CA 1.430 56.157 54.840 -0.190 0.000 0.754 332 L CB -0.737 41.115 42.059 -0.345 0.000 0.893 332 L HN 0.228 nan 8.230 nan 0.000 0.433 333 A N 0.405 123.035 122.820 -0.315 0.000 1.986 333 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 333 A C 1.502 179.039 177.584 -0.077 0.000 1.171 333 A CA 1.913 53.789 52.037 -0.270 0.000 0.640 333 A CB -0.501 18.334 19.000 -0.275 0.000 0.811 333 A HN 0.667 nan 8.150 nan 0.000 0.451 334 E N -0.380 119.811 120.200 -0.014 0.000 3.105 334 E HA 0.461 4.811 4.350 -0.000 0.000 0.219 334 E C -0.632 176.000 176.600 0.052 0.000 1.064 334 E CA -0.275 56.148 56.400 0.038 0.000 1.342 334 E CB 0.268 30.019 29.700 0.085 0.000 1.295 334 E HN 0.250 nan 8.360 nan 0.000 0.438 335 S N 0.312 116.035 115.700 0.039 0.000 2.740 335 S HA 0.460 4.930 4.470 -0.000 0.000 0.300 335 S C 0.064 174.673 174.600 0.015 0.000 1.147 335 S CA -0.859 57.370 58.200 0.049 0.000 0.871 335 S CB 1.510 64.787 63.200 0.128 0.000 1.173 335 S HN 0.047 nan 8.310 nan 0.000 0.510 336 K N 0.744 121.132 120.400 -0.019 0.000 2.483 336 K HA 0.437 4.756 4.320 -0.000 0.000 0.206 336 K C -0.404 176.160 176.600 -0.060 0.000 1.086 336 K CA 0.083 56.354 56.287 -0.028 0.000 1.052 336 K CB 0.203 32.679 32.500 -0.040 0.000 0.904 336 K HN 0.610 nan 8.250 nan 0.000 0.557 337 I N -2.942 117.565 120.570 -0.106 0.000 2.498 337 I HA 0.683 4.853 4.170 -0.000 0.000 0.290 337 I C 0.407 176.379 176.117 -0.241 0.000 1.032 337 I CA -1.300 59.879 61.300 -0.202 0.000 1.073 337 I CB 1.933 39.710 38.000 -0.371 0.000 1.251 337 I HN -0.033 nan 8.210 nan 0.000 0.426 338 G N 4.155 112.686 108.800 -0.448 0.000 2.546 338 G HA2 0.517 4.477 3.960 -0.000 0.000 0.239 338 G HA3 0.517 4.477 3.960 -0.000 0.000 0.239 338 G C -0.167 174.156 174.900 -0.961 0.000 1.476 338 G CA -0.083 44.239 45.100 -1.295 0.000 1.064 338 G HN 1.000 nan 8.290 nan 0.000 0.561 339 V N -2.063 117.062 119.914 -1.316 0.000 2.407 339 V HA 0.705 4.825 4.120 -0.000 0.000 0.291 339 V C 1.097 177.004 176.094 -0.311 0.000 1.018 339 V CA 0.067 62.049 62.300 -0.531 0.000 0.842 339 V CB 0.660 32.223 31.823 -0.432 0.000 0.996 339 V HN 0.913 nan 8.190 nan 0.000 0.426 340 G N 4.605 113.223 108.800 -0.303 0.000 2.552 340 G HA2 0.032 3.992 3.960 -0.000 0.000 0.216 340 G HA3 0.032 3.992 3.960 -0.000 0.000 0.216 340 G C 0.175 174.682 174.900 -0.655 0.000 1.240 340 G CA 1.303 46.062 45.100 -0.568 0.000 0.796 340 G HN 0.641 nan 8.290 nan 0.000 0.568 341 F N -1.728 118.282 119.950 0.100 0.000 2.691 341 F HA 0.804 5.331 4.527 -0.000 0.000 0.334 341 F C 0.103 175.945 175.800 0.069 0.000 1.107 341 F CA -1.206 56.830 58.000 0.061 0.000 0.991 341 F CB 1.572 40.564 39.000 -0.014 0.000 1.400 341 F HN -0.116 nan 8.300 nan 0.000 0.503 342 M N 0.683 120.457 119.600 0.290 0.000 2.421 342 M HA 0.451 4.931 4.480 -0.000 0.000 0.287 342 M C -1.124 175.264 176.300 0.147 0.000 1.183 342 M CA -0.641 54.785 55.300 0.209 0.000 0.916 342 M CB 2.907 35.636 32.600 0.215 0.000 1.701 342 M HN 0.745 nan 8.290 nan 0.000 0.470 343 T N -1.384 113.234 114.554 0.108 0.000 2.918 343 T HA 0.597 4.947 4.350 -0.000 0.000 0.286 343 T C -0.099 174.640 174.700 0.064 0.000 1.026 343 T CA -0.748 61.387 62.100 0.060 0.000 1.031 343 T CB 1.142 70.025 68.868 0.024 0.000 1.046 343 T HN 0.832 nan 8.240 nan 0.000 0.479 344 N N 0.154 118.881 118.700 0.044 0.000 2.466 344 N HA 0.390 5.130 4.740 -0.000 0.000 0.272 344 N C 0.082 175.609 175.510 0.028 0.000 1.455 344 N CA -0.660 52.416 53.050 0.043 0.000 0.875 344 N CB 1.061 39.577 38.487 0.048 0.000 1.372 344 N HN 1.103 nan 8.380 nan 0.000 0.492 345 G N 0.151 108.963 108.800 0.020 0.000 2.340 345 G HA2 0.086 4.046 3.960 -0.000 0.000 0.298 345 G HA3 0.086 4.046 3.960 -0.000 0.000 0.298 345 G C -0.366 174.538 174.900 0.007 0.000 1.498 345 G CA -0.552 44.556 45.100 0.013 0.000 0.847 345 G HN 0.015 nan 8.290 nan 0.000 0.594 346 Q N -0.443 119.361 119.800 0.007 0.000 2.331 346 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 346 Q C 0.674 176.678 176.000 0.007 0.000 0.944 346 Q CA 0.321 56.128 55.803 0.006 0.000 0.892 346 Q CB 0.197 28.941 28.738 0.008 0.000 0.983 346 Q HN 0.581 nan 8.270 nan 0.000 0.482 347 N N 1.358 120.061 118.700 0.006 0.000 2.434 347 N HA 0.057 4.797 4.740 -0.000 0.000 0.268 347 N C -1.192 174.322 175.510 0.007 0.000 1.256 347 N CA -0.331 52.723 53.050 0.008 0.000 0.914 347 N CB 0.809 39.299 38.487 0.005 0.000 1.088 347 N HN -0.092 nan 8.380 nan 0.000 0.478 348 V N 4.743 124.670 119.914 0.022 0.000 2.394 348 V HA 0.279 4.399 4.120 -0.000 0.000 0.282 348 V C -1.350 174.762 176.094 0.030 0.000 1.031 348 V CA -1.040 61.279 62.300 0.033 0.000 0.881 348 V CB 1.605 33.487 31.823 0.098 0.000 0.982 348 V HN 0.722 nan 8.190 nan 0.000 0.451 349 P HA 0.253 nan 4.420 nan 0.000 0.269 349 P C 0.519 177.796 177.300 -0.038 0.000 1.478 349 P CA -0.143 62.942 63.100 -0.025 0.000 1.045 349 P CB 0.843 32.519 31.700 -0.040 0.000 1.512 350 E N 0.727 120.915 120.200 -0.020 0.000 2.097 350 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 350 E C 0.331 176.920 176.600 -0.020 0.000 1.000 350 E CA 1.262 57.652 56.400 -0.018 0.000 0.804 350 E CB -0.521 29.175 29.700 -0.007 0.000 0.740 350 E HN 0.339 nan 8.360 nan 0.000 0.454 351 D N 0.504 120.893 120.400 -0.018 0.000 2.468 351 D HA 0.326 4.966 4.640 -0.000 0.000 0.218 351 D C -0.153 176.133 176.300 -0.024 0.000 1.155 351 D CA 0.142 54.135 54.000 -0.012 0.000 0.924 351 D CB 0.278 41.077 40.800 -0.001 0.000 1.029 351 D HN 0.100 nan 8.370 nan 0.000 0.515 352 I N 0.994 121.548 120.570 -0.026 0.000 2.746 352 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 352 I C -2.007 174.101 176.117 -0.015 0.000 1.600 352 I CA -0.428 60.850 61.300 -0.037 0.000 1.019 352 I CB 1.590 39.513 38.000 -0.127 0.000 1.426 352 I HN 0.211 nan 8.210 nan 0.000 0.460 353 Q N 3.895 123.725 119.800 0.051 0.000 2.626 353 Q HA 0.601 4.941 4.340 -0.000 0.000 0.300 353 Q C -1.670 174.462 176.000 0.221 0.000 0.988 353 Q CA -0.853 55.011 55.803 0.101 0.000 0.761 353 Q CB 2.547 31.347 28.738 0.103 0.000 1.494 353 Q HN 0.533 nan 8.270 nan 0.000 0.439 354 T N 0.201 114.896 114.554 0.236 0.000 2.861 354 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 354 T C -0.991 173.857 174.700 0.247 0.000 1.003 354 T CA -0.233 62.052 62.100 0.308 0.000 0.977 354 T CB 1.457 70.529 68.868 0.339 0.000 0.996 354 T HN 0.822 nan 8.240 nan 0.000 0.448 355 V N 1.974 122.062 119.914 0.290 0.000 3.130 355 V HA 0.997 5.117 4.120 -0.000 0.000 0.310 355 V C -0.387 175.916 176.094 0.347 0.000 1.158 355 V CA -0.745 61.731 62.300 0.293 0.000 1.029 355 V CB 1.767 33.795 31.823 0.342 0.000 1.057 355 V HN 1.086 nan 8.190 nan 0.000 0.436 356 S N 1.005 116.802 115.700 0.163 0.000 2.607 356 S HA 0.732 5.201 4.470 -0.000 0.000 0.303 356 S C -2.036 172.343 174.600 -0.368 0.000 1.086 356 S CA -1.442 56.686 58.200 -0.121 0.000 0.995 356 S CB 1.668 64.799 63.200 -0.115 0.000 1.084 356 S HN 0.604 nan 8.310 nan 0.000 0.507 357 P HA -0.208 nan 4.420 nan 0.000 0.216 357 P C 1.668 178.864 177.300 -0.173 0.000 1.167 357 P CA 1.113 63.758 63.100 -0.758 0.000 0.933 357 P CB -0.045 31.187 31.700 -0.780 0.000 0.793 358 L N -1.019 120.109 121.223 -0.158 0.000 2.042 358 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 358 L C 2.278 179.140 176.870 -0.013 0.000 1.076 358 L CA 2.447 57.252 54.840 -0.058 0.000 0.749 358 L CB -1.340 40.680 42.059 -0.064 0.000 0.893 358 L HN -0.018 nan 8.230 nan 0.000 0.432 359 G N -1.276 107.526 108.800 0.003 0.000 2.402 359 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 359 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 359 G C 1.457 176.417 174.900 0.100 0.000 1.162 359 G CA 0.721 45.850 45.100 0.049 0.000 0.777 359 G HN 0.461 nan 8.290 nan 0.000 0.539 360 F N 1.606 121.579 119.950 0.038 0.000 2.102 360 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 360 F C 2.583 178.431 175.800 0.080 0.000 1.105 360 F CA 1.234 59.297 58.000 0.105 0.000 1.239 360 F CB -0.315 38.825 39.000 0.234 0.000 0.991 360 F HN -0.009 nan 8.300 nan 0.000 0.474 361 V N 1.095 121.021 119.914 0.019 0.000 2.720 361 V HA -0.258 3.862 4.120 -0.000 0.000 0.256 361 V C 2.455 178.449 176.094 -0.167 0.000 1.082 361 V CA 1.896 64.144 62.300 -0.086 0.000 1.101 361 V CB -0.806 31.049 31.823 0.053 0.000 0.693 361 V HN 0.308 nan 8.190 nan 0.000 0.479 362 R N -0.549 119.883 120.500 -0.113 0.000 2.073 362 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 362 R C 2.324 178.539 176.300 -0.142 0.000 1.120 362 R CA 1.339 57.379 56.100 -0.100 0.000 0.967 362 R CB -0.295 29.974 30.300 -0.050 0.000 0.862 362 R HN 0.437 nan 8.270 nan 0.000 0.436 363 M N 0.564 120.052 119.600 -0.188 0.000 2.279 363 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 363 M C 2.205 178.345 176.300 -0.266 0.000 1.062 363 M CA 1.375 56.554 55.300 -0.203 0.000 1.099 363 M CB -0.253 32.223 32.600 -0.206 0.000 1.394 363 M HN 0.199 nan 8.290 nan 0.000 0.426 364 L N -0.260 120.737 121.223 -0.376 0.000 1.994 364 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 364 L C 1.105 177.846 176.870 -0.216 0.000 1.071 364 L CA 0.761 55.401 54.840 -0.335 0.000 0.745 364 L CB -0.275 41.548 42.059 -0.393 0.000 0.892 364 L HN 0.335 nan 8.230 nan 0.000 0.431 365 C N 2.206 121.395 119.300 -0.186 0.000 2.896 365 C HA 0.182 4.642 4.460 -0.000 0.000 0.499 365 C C 0.742 175.671 174.990 -0.102 0.000 1.022 365 C CA -1.247 57.692 59.018 -0.133 0.000 1.127 365 C CB -2.393 25.278 27.740 -0.115 0.000 1.452 365 C HN 0.368 nan 8.230 nan 0.000 0.580 366 R N 0.000 120.442 120.500 -0.097 0.000 2.786 366 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 366 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 366 R CB 0.000 30.267 30.300 -0.056 0.000 0.687 366 R HN 0.000 nan 8.270 nan 0.000 0.535