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 3la9_1_A DATA FIRST_RESID 5 DATA SEQUENCE STSISSITTN TTNLGNSTAA ALGGGATYDP ATGAISAPSY TTYNANGTTA DATA SEQUENCE TNTSVGAAID NINANGIKYF HANSTDPDSV ATGTNSVAIG PNAVANVDYS DATA SEQUENCE VAIGSGATTS AAVPVASAXX XXXXFGGFAG SAPIGVFSVG APGAERQITN DATA SEQUENCE VAAGRISAAS TDAVNGSQLY ATN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.603 174.600 0.005 0.000 1.055 5 S CA 0.000 58.203 58.200 0.005 0.000 1.107 5 S CB 0.000 63.202 63.200 0.004 0.000 0.593 6 T N 2.977 117.533 114.554 0.004 0.000 2.821 6 T HA 0.095 4.445 4.350 -0.000 0.000 0.267 6 T C 1.851 176.554 174.700 0.005 0.000 1.046 6 T CA 1.902 64.004 62.100 0.004 0.000 1.139 6 T CB -0.544 68.326 68.868 0.004 0.000 0.871 6 T HN 0.519 nan 8.240 nan 0.000 0.454 7 S N 1.216 116.919 115.700 0.004 0.000 2.370 7 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 7 S C 2.002 176.606 174.600 0.006 0.000 1.033 7 S CA 0.782 58.985 58.200 0.004 0.000 1.011 7 S CB -0.326 62.876 63.200 0.004 0.000 0.852 7 S HN 0.302 nan 8.310 nan 0.000 0.457 8 I N 1.920 122.494 120.570 0.007 0.000 2.127 8 I HA -0.128 4.042 4.170 -0.000 0.000 0.241 8 I C 2.458 178.582 176.117 0.011 0.000 1.075 8 I CA 1.273 62.578 61.300 0.009 0.000 1.334 8 I CB -1.809 36.197 38.000 0.009 0.000 1.040 8 I HN 0.189 nan 8.210 nan 0.000 0.405 9 S N 0.441 116.147 115.700 0.010 0.000 2.374 9 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 9 S C 2.258 176.865 174.600 0.011 0.000 1.037 9 S CA 1.858 60.064 58.200 0.011 0.000 1.024 9 S CB -0.402 62.804 63.200 0.009 0.000 0.861 9 S HN 0.501 nan 8.310 nan 0.000 0.456 10 S N 1.044 116.749 115.700 0.008 0.000 2.359 10 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 10 S C 1.776 176.379 174.600 0.006 0.000 1.035 10 S CA 1.162 59.366 58.200 0.005 0.000 1.018 10 S CB -0.444 62.758 63.200 0.003 0.000 0.876 10 S HN 0.475 nan 8.310 nan 0.000 0.448 11 I N 1.379 121.953 120.570 0.008 0.000 2.179 11 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 11 I C 2.802 178.927 176.117 0.014 0.000 1.088 11 I CA 1.696 63.001 61.300 0.008 0.000 1.357 11 I CB -0.820 37.186 38.000 0.010 0.000 1.051 11 I HN 0.500 nan 8.210 nan 0.000 0.409 12 T N -2.536 112.032 114.554 0.022 0.000 2.821 12 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 12 T C 1.824 176.546 174.700 0.037 0.000 1.046 12 T CA 1.726 63.848 62.100 0.037 0.000 1.139 12 T CB -0.860 68.031 68.868 0.038 0.000 0.871 12 T HN 0.215 nan 8.240 nan 0.000 0.454 13 T N 2.476 117.044 114.554 0.023 0.000 2.708 13 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 13 T C 2.045 176.746 174.700 0.001 0.000 1.037 13 T CA 1.464 63.574 62.100 0.017 0.000 1.146 13 T CB -0.493 68.381 68.868 0.011 0.000 0.865 13 T HN 0.391 nan 8.240 nan 0.000 0.435 14 N N 1.022 119.718 118.700 -0.006 0.000 2.188 14 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 14 N C 2.278 177.760 175.510 -0.047 0.000 1.018 14 N CA 1.750 54.786 53.050 -0.023 0.000 0.858 14 N CB -0.765 37.712 38.487 -0.017 0.000 0.989 14 N HN 0.640 nan 8.380 nan 0.000 0.426 15 T N -3.001 111.532 114.554 -0.035 0.000 2.951 15 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 15 T C 1.934 176.526 174.700 -0.179 0.000 1.073 15 T CA 1.253 63.311 62.100 -0.069 0.000 1.134 15 T CB -0.650 68.222 68.868 0.006 0.000 0.884 15 T HN -0.002 nan 8.240 nan 0.000 0.479 16 T N 2.354 116.865 114.554 -0.072 0.000 2.821 16 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 16 T C 2.011 176.598 174.700 -0.188 0.000 1.046 16 T CA 1.222 63.276 62.100 -0.076 0.000 1.139 16 T CB -0.428 68.511 68.868 0.119 0.000 0.871 16 T HN 0.413 nan 8.240 nan 0.000 0.454 17 N N 1.281 119.911 118.700 -0.115 0.000 2.188 17 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 17 N C 1.700 177.119 175.510 -0.152 0.000 1.018 17 N CA 0.553 53.541 53.050 -0.102 0.000 0.858 17 N CB -0.581 37.872 38.487 -0.056 0.000 0.989 17 N HN 0.231 nan 8.380 nan 0.000 0.426 18 L N 0.995 122.106 121.223 -0.187 0.000 2.017 18 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 18 L C 2.056 178.752 176.870 -0.290 0.000 1.073 18 L CA 1.886 56.612 54.840 -0.189 0.000 0.745 18 L CB -1.246 40.722 42.059 -0.152 0.000 0.894 18 L HN 0.147 nan 8.230 nan 0.000 0.432 19 G N -0.495 107.944 108.800 -0.601 0.000 2.459 19 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.217 19 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.217 19 G C 1.461 176.106 174.900 -0.424 0.000 1.183 19 G CA 0.936 45.464 45.100 -0.954 0.000 0.776 19 G HN 0.477 nan 8.290 nan 0.000 0.552 20 N N 1.006 119.518 118.700 -0.313 0.000 2.084 20 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 20 N C 2.688 178.169 175.510 -0.048 0.000 1.030 20 N CA 1.794 54.806 53.050 -0.064 0.000 0.849 20 N CB -0.530 37.946 38.487 -0.019 0.000 1.012 20 N HN 0.456 nan 8.380 nan 0.000 0.423 21 S N -0.692 114.963 115.700 -0.076 0.000 2.428 21 S HA -0.026 4.444 4.470 -0.000 0.000 0.230 21 S C 1.967 176.549 174.600 -0.030 0.000 1.014 21 S CA 1.178 59.353 58.200 -0.042 0.000 0.957 21 S CB -0.639 62.535 63.200 -0.044 0.000 0.784 21 S HN 0.185 nan 8.310 nan 0.000 0.499 22 T N 2.645 117.170 114.554 -0.048 0.000 2.737 22 T HA 0.145 4.495 4.350 -0.000 0.000 0.265 22 T C 2.258 176.967 174.700 0.015 0.000 1.038 22 T CA 1.290 63.379 62.100 -0.018 0.000 1.144 22 T CB -0.789 68.061 68.868 -0.030 0.000 0.866 22 T HN 0.613 nan 8.240 nan 0.000 0.434 23 A N 1.610 124.443 122.820 0.021 0.000 1.908 23 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 23 A C 2.651 180.262 177.584 0.045 0.000 1.181 23 A CA 1.968 54.035 52.037 0.050 0.000 0.627 23 A CB -1.194 17.853 19.000 0.079 0.000 0.818 23 A HN 0.503 nan 8.150 nan 0.000 0.445 24 A N -0.148 122.691 122.820 0.032 0.000 1.883 24 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 24 A C 2.507 180.115 177.584 0.040 0.000 1.186 24 A CA 2.369 54.426 52.037 0.032 0.000 0.624 24 A CB -1.055 17.957 19.000 0.019 0.000 0.822 24 A HN 1.149 nan 8.150 nan 0.000 0.444 25 A N -0.745 122.095 122.820 0.034 0.000 1.969 25 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 25 A C 2.140 179.761 177.584 0.062 0.000 1.169 25 A CA 1.348 53.406 52.037 0.036 0.000 0.635 25 A CB -0.466 18.547 19.000 0.021 0.000 0.810 25 A HN 0.473 nan 8.150 nan 0.000 0.445 26 L N -1.346 119.928 121.223 0.086 0.000 2.131 26 L HA 0.141 4.481 4.340 -0.000 0.000 0.206 26 L C 1.872 178.874 176.870 0.220 0.000 1.087 26 L CA 0.570 55.503 54.840 0.155 0.000 0.767 26 L CB -1.015 41.132 42.059 0.147 0.000 0.917 26 L HN 0.629 nan 8.230 nan 0.000 0.441 27 G N -0.184 108.700 108.800 0.140 0.000 2.578 27 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.275 27 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.275 27 G C 0.777 175.744 174.900 0.113 0.000 1.271 27 G CA -0.055 45.127 45.100 0.137 0.000 0.941 27 G HN 0.919 nan 8.290 nan 0.000 0.564 28 G N -1.311 107.555 108.800 0.110 0.000 2.225 28 G HA2 0.330 4.290 3.960 -0.000 0.000 0.267 28 G HA3 0.330 4.290 3.960 -0.000 0.000 0.267 28 G C 2.056 176.881 174.900 -0.125 0.000 1.024 28 G CA 0.925 45.974 45.100 -0.085 0.000 0.784 28 G HN 3.057 nan 8.290 nan 0.000 0.507 29 G N -1.772 107.005 108.800 -0.040 0.000 2.155 29 G HA2 0.142 4.102 3.960 -0.000 0.000 0.257 29 G HA3 0.142 4.102 3.960 -0.000 0.000 0.257 29 G C 0.902 175.779 174.900 -0.038 0.000 0.983 29 G CA 1.144 46.223 45.100 -0.036 0.000 0.676 29 G HN 2.352 nan 8.290 nan 0.000 0.528 30 A N 0.164 122.960 122.820 -0.039 0.000 2.531 30 A HA 0.636 4.956 4.320 -0.000 0.000 0.236 30 A C 0.903 178.499 177.584 0.020 0.000 1.062 30 A CA 1.567 53.595 52.037 -0.014 0.000 0.760 30 A CB 0.218 19.221 19.000 0.005 0.000 0.995 30 A HN 1.973 nan 8.150 nan 0.000 0.501 31 T N -0.436 114.138 114.554 0.032 0.000 2.903 31 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 31 T C -0.948 173.813 174.700 0.103 0.000 1.093 31 T CA -0.504 61.631 62.100 0.059 0.000 1.002 31 T CB 1.134 70.018 68.868 0.027 0.000 1.127 31 T HN 0.700 nan 8.240 nan 0.000 0.488 32 Y N 1.547 121.845 120.300 -0.004 0.000 2.342 32 Y HA 0.562 5.112 4.550 -0.000 0.000 0.334 32 Y C -0.655 175.243 175.900 -0.003 0.000 1.067 32 Y CA -0.896 57.203 58.100 -0.002 0.000 1.128 32 Y CB 1.449 39.910 38.460 0.001 0.000 1.200 32 Y HN 0.804 nan 8.280 nan 0.000 0.464 33 D N 7.964 127.932 120.400 -0.720 0.000 2.441 33 D HA 0.328 4.968 4.640 -0.000 0.000 0.231 33 D C -2.224 173.548 176.300 -0.881 0.000 1.073 33 D CA -2.602 51.053 54.000 -0.575 0.000 0.850 33 D CB 2.022 42.639 40.800 -0.306 0.000 1.062 33 D HN 0.334 nan 8.370 nan 0.000 0.524 34 P HA -0.059 nan 4.420 nan 0.000 0.220 34 P C 1.024 178.229 177.300 -0.158 0.000 1.148 34 P CA 0.870 63.806 63.100 -0.273 0.000 0.803 34 P CB 0.294 32.002 31.700 0.013 0.000 0.782 35 A N -0.376 122.352 122.820 -0.153 0.000 1.933 35 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 35 A C 2.122 179.650 177.584 -0.093 0.000 1.175 35 A CA 2.568 54.549 52.037 -0.094 0.000 0.628 35 A CB -1.602 17.351 19.000 -0.079 0.000 0.814 35 A HN 0.367 nan 8.150 nan 0.000 0.444 36 T N -6.538 107.929 114.554 -0.144 0.000 2.959 36 T HA 0.440 4.790 4.350 -0.000 0.000 0.254 36 T C 1.452 176.101 174.700 -0.087 0.000 1.003 36 T CA 1.050 63.089 62.100 -0.101 0.000 0.950 36 T CB 0.467 69.277 68.868 -0.096 0.000 1.090 36 T HN 1.716 nan 8.240 nan 0.000 0.503 37 G N 1.649 110.351 108.800 -0.164 0.000 2.176 37 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.253 37 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.253 37 G C 0.314 175.239 174.900 0.042 0.000 0.979 37 G CA -0.060 45.042 45.100 0.004 0.000 0.641 37 G HN 1.268 nan 8.290 nan 0.000 0.530 38 A N 0.301 123.060 122.820 -0.101 0.000 2.366 38 A HA 0.718 5.038 4.320 -0.000 0.000 0.272 38 A C 0.469 178.055 177.584 0.003 0.000 1.135 38 A CA -0.266 51.758 52.037 -0.022 0.000 0.804 38 A CB 0.330 19.304 19.000 -0.044 0.000 1.064 38 A HN 0.700 nan 8.150 nan 0.000 0.499 39 I N 2.764 123.401 120.570 0.112 0.000 2.371 39 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 39 I C 1.020 177.159 176.117 0.036 0.000 1.028 39 I CA -0.121 61.248 61.300 0.115 0.000 1.345 39 I CB 1.363 39.444 38.000 0.134 0.000 1.407 39 I HN 0.787 nan 8.210 nan 0.000 0.501 40 S N 5.354 121.061 115.700 0.013 0.000 2.572 40 S HA 0.465 4.935 4.470 -0.000 0.000 0.279 40 S C 0.264 174.851 174.600 -0.022 0.000 1.341 40 S CA -1.031 57.161 58.200 -0.014 0.000 1.043 40 S CB 1.275 64.461 63.200 -0.024 0.000 0.887 40 S HN 0.711 nan 8.310 nan 0.000 0.516 41 A N 3.966 126.764 122.820 -0.037 0.000 2.498 41 A HA 0.496 4.816 4.320 -0.000 0.000 0.239 41 A C -1.624 175.889 177.584 -0.118 0.000 1.068 41 A CA -1.209 50.793 52.037 -0.059 0.000 0.766 41 A CB -0.734 18.233 19.000 -0.054 0.000 1.003 41 A HN 0.797 nan 8.150 nan 0.000 0.497 42 P HA 0.195 nan 4.420 nan 0.000 0.272 42 P C -0.415 176.604 177.300 -0.469 0.000 1.240 42 P CA -0.201 62.660 63.100 -0.399 0.000 0.791 42 P CB 1.040 32.352 31.700 -0.648 0.000 0.978 43 S N 0.965 116.356 115.700 -0.515 0.000 2.707 43 S HA 0.525 4.995 4.470 -0.000 0.000 0.312 43 S C -1.536 172.845 174.600 -0.366 0.000 1.116 43 S CA -0.529 57.459 58.200 -0.354 0.000 1.078 43 S CB -0.340 62.758 63.200 -0.170 0.000 0.997 43 S HN 0.186 nan 8.310 nan 0.000 0.477 44 Y N 2.256 122.554 120.300 -0.002 0.000 2.335 44 Y HA 0.397 4.947 4.550 -0.000 0.000 0.338 44 Y C 0.873 176.765 175.900 -0.013 0.000 0.977 44 Y CA -0.940 57.162 58.100 0.003 0.000 1.114 44 Y CB 1.507 39.974 38.460 0.013 0.000 1.182 44 Y HN 0.385 nan 8.280 nan 0.000 0.463 45 T N 3.359 117.991 114.554 0.130 0.000 2.780 45 T HA 0.438 4.788 4.350 -0.000 0.000 0.294 45 T C 0.246 174.958 174.700 0.021 0.000 0.949 45 T CA -0.531 61.569 62.100 -0.000 0.000 1.074 45 T CB 0.268 69.089 68.868 -0.078 0.000 0.910 45 T HN 0.724 nan 8.240 nan 0.000 0.501 46 T N 0.476 115.007 114.554 -0.040 0.000 2.942 46 T HA 0.628 4.978 4.350 -0.000 0.000 0.289 46 T C -1.068 173.567 174.700 -0.107 0.000 1.044 46 T CA -0.894 61.237 62.100 0.051 0.000 1.023 46 T CB 0.930 69.853 68.868 0.092 0.000 1.123 46 T HN 0.448 nan 8.240 nan 0.000 0.512 47 Y N 1.318 121.666 120.300 0.079 0.000 2.342 47 Y HA 0.401 4.951 4.550 0.000 0.000 0.338 47 Y C 0.905 176.889 175.900 0.140 0.000 0.965 47 Y CA -1.127 57.036 58.100 0.106 0.000 1.159 47 Y CB 1.015 39.559 38.460 0.141 0.000 1.157 47 Y HN 0.582 nan 8.280 nan 0.000 0.486 48 N N 1.203 119.937 118.700 0.057 0.000 2.354 48 N HA 0.150 4.890 4.740 -0.000 0.000 0.246 48 N C 0.689 175.968 175.510 -0.385 0.000 1.285 48 N CA 0.224 53.237 53.050 -0.061 0.000 0.925 48 N CB 0.998 39.444 38.487 -0.070 0.000 1.174 48 N HN 0.787 nan 8.380 nan 0.000 0.478 49 A N 0.332 122.915 122.820 -0.394 0.000 2.251 49 A HA -0.060 4.260 4.320 -0.000 0.000 0.209 49 A C 0.881 178.288 177.584 -0.295 0.000 1.187 49 A CA 0.285 51.977 52.037 -0.575 0.000 0.823 49 A CB -0.493 18.381 19.000 -0.209 0.000 0.846 49 A HN 0.707 nan 8.150 nan 0.000 0.486 50 N N -1.333 117.255 118.700 -0.187 0.000 2.273 50 N HA 0.273 5.013 4.740 -0.000 0.000 0.231 50 N C 0.826 176.293 175.510 -0.072 0.000 1.134 50 N CA 0.510 53.501 53.050 -0.098 0.000 0.856 50 N CB -0.115 38.333 38.487 -0.064 0.000 1.068 50 N HN 0.530 nan 8.380 nan 0.000 0.510 51 G N -0.425 108.327 108.800 -0.081 0.000 2.157 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 51 G C 0.116 175.003 174.900 -0.023 0.000 0.979 51 G CA 0.645 45.728 45.100 -0.029 0.000 0.650 51 G HN 0.863 nan 8.290 nan 0.000 0.529 52 T N -1.672 112.853 114.554 -0.048 0.000 2.949 52 T HA 0.807 5.157 4.350 -0.000 0.000 0.287 52 T C 0.186 174.828 174.700 -0.098 0.000 1.034 52 T CA 0.482 62.546 62.100 -0.059 0.000 1.018 52 T CB 2.284 71.119 68.868 -0.056 0.000 1.135 52 T HN 1.185 nan 8.240 nan 0.000 0.532 53 T N -1.411 113.056 114.554 -0.145 0.000 2.940 53 T HA 0.794 5.144 4.350 -0.000 0.000 0.288 53 T C -0.244 174.366 174.700 -0.151 0.000 1.033 53 T CA -0.925 61.029 62.100 -0.243 0.000 1.033 53 T CB 1.328 69.959 68.868 -0.394 0.000 1.079 53 T HN 1.139 nan 8.240 nan 0.000 0.496 54 A N 1.169 123.905 122.820 -0.140 0.000 2.340 54 A HA 0.716 5.036 4.320 -0.000 0.000 0.331 54 A C 0.103 177.647 177.584 -0.066 0.000 1.140 54 A CA -0.855 51.138 52.037 -0.074 0.000 0.801 54 A CB 1.021 20.001 19.000 -0.034 0.000 1.234 54 A HN 0.847 nan 8.150 nan 0.000 0.469 55 T N 3.186 117.714 114.554 -0.044 0.000 2.749 55 T HA 0.350 4.700 4.350 -0.000 0.000 0.287 55 T C -0.279 174.418 174.700 -0.004 0.000 0.970 55 T CA -0.466 61.616 62.100 -0.030 0.000 0.980 55 T CB 0.161 69.004 68.868 -0.043 0.000 0.924 55 T HN 0.625 nan 8.240 nan 0.000 0.456 56 N N 1.866 120.585 118.700 0.030 0.000 2.400 56 N HA 0.263 5.003 4.740 -0.000 0.000 0.288 56 N C 0.741 176.272 175.510 0.035 0.000 1.024 56 N CA -0.352 52.739 53.050 0.067 0.000 0.894 56 N CB 2.005 40.583 38.487 0.150 0.000 1.173 56 N HN 0.673 nan 8.380 nan 0.000 0.487 57 T N -2.841 111.725 114.554 0.021 0.000 3.134 57 T HA 0.140 4.490 4.350 -0.000 0.000 0.260 57 T C 0.506 175.222 174.700 0.028 0.000 1.027 57 T CA -0.338 61.745 62.100 -0.028 0.000 0.913 57 T CB -0.182 68.667 68.868 -0.031 0.000 1.046 57 T HN 0.436 nan 8.240 nan 0.000 0.553 58 S N -0.630 115.145 115.700 0.125 0.000 2.588 58 S HA 0.547 5.017 4.470 -0.000 0.000 0.275 58 S C 0.806 175.577 174.600 0.286 0.000 1.130 58 S CA -0.570 57.740 58.200 0.184 0.000 0.855 58 S CB 1.627 64.886 63.200 0.098 0.000 1.116 58 S HN -0.101 nan 8.310 nan 0.000 0.472 59 V N 2.175 122.237 119.914 0.246 0.000 2.392 59 V HA -0.034 4.086 4.120 -0.000 0.000 0.249 59 V C 2.687 178.786 176.094 0.009 0.000 1.059 59 V CA 2.566 64.885 62.300 0.032 0.000 1.051 59 V CB -1.524 30.281 31.823 -0.029 0.000 0.658 59 V HN 1.041 nan 8.190 nan 0.000 0.455 60 G N -0.485 108.339 108.800 0.039 0.000 2.402 60 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 60 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 60 G C 1.780 176.697 174.900 0.028 0.000 1.162 60 G CA 0.945 46.058 45.100 0.022 0.000 0.777 60 G HN 0.600 nan 8.290 nan 0.000 0.539 61 A N 1.278 124.128 122.820 0.050 0.000 1.908 61 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 61 A C 2.820 180.436 177.584 0.053 0.000 1.181 61 A CA 2.397 54.465 52.037 0.051 0.000 0.627 61 A CB -0.842 18.196 19.000 0.062 0.000 0.818 61 A HN 0.770 nan 8.150 nan 0.000 0.445 62 A N -0.003 122.858 122.820 0.067 0.000 1.858 62 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 62 A C 2.133 179.725 177.584 0.012 0.000 1.190 62 A CA 1.536 53.602 52.037 0.049 0.000 0.617 62 A CB -0.674 18.340 19.000 0.024 0.000 0.827 62 A HN 0.497 nan 8.150 nan 0.000 0.443 63 I N -0.003 120.559 120.570 -0.014 0.000 2.151 63 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 63 I C 1.955 178.075 176.117 0.005 0.000 1.080 63 I CA 1.710 63.001 61.300 -0.016 0.000 1.339 63 I CB -0.556 37.428 38.000 -0.026 0.000 1.039 63 I HN 0.267 nan 8.210 nan 0.000 0.409 64 D N 0.671 121.078 120.400 0.012 0.000 2.117 64 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 64 D C 1.971 178.287 176.300 0.028 0.000 0.987 64 D CA 1.069 55.080 54.000 0.018 0.000 0.829 64 D CB -0.472 40.339 40.800 0.019 0.000 0.961 64 D HN 0.259 nan 8.370 nan 0.000 0.460 65 N N 0.559 119.281 118.700 0.036 0.000 2.120 65 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 65 N C 2.089 177.638 175.510 0.065 0.000 1.024 65 N CA 0.379 53.458 53.050 0.049 0.000 0.852 65 N CB -0.203 38.316 38.487 0.053 0.000 1.003 65 N HN 0.258 nan 8.380 nan 0.000 0.424 66 I N 1.436 122.040 120.570 0.057 0.000 2.151 66 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 66 I C 1.821 177.967 176.117 0.048 0.000 1.080 66 I CA 1.059 62.393 61.300 0.057 0.000 1.339 66 I CB -0.251 37.766 38.000 0.029 0.000 1.039 66 I HN 0.162 nan 8.210 nan 0.000 0.409 67 N N 0.835 119.554 118.700 0.031 0.000 2.142 67 N HA -0.092 4.647 4.740 -0.000 0.000 0.186 67 N C 1.886 177.420 175.510 0.040 0.000 1.023 67 N CA 1.576 54.642 53.050 0.026 0.000 0.852 67 N CB -0.265 38.230 38.487 0.013 0.000 0.998 67 N HN 0.353 nan 8.380 nan 0.000 0.424 68 A N 1.219 124.065 122.820 0.044 0.000 1.898 68 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 68 A C 1.648 179.272 177.584 0.067 0.000 1.181 68 A CA 1.195 53.260 52.037 0.046 0.000 0.620 68 A CB -0.049 18.973 19.000 0.037 0.000 0.819 68 A HN 0.266 nan 8.150 nan 0.000 0.442 69 N N -1.504 117.254 118.700 0.096 0.000 2.166 69 N HA 0.318 5.058 4.740 -0.000 0.000 0.213 69 N C 0.765 176.452 175.510 0.294 0.000 1.222 69 N CA 0.933 54.073 53.050 0.150 0.000 0.900 69 N CB 1.193 39.749 38.487 0.114 0.000 1.055 69 N HN 0.635 nan 8.380 nan 0.000 0.515 70 G N 1.712 110.630 108.800 0.197 0.000 2.610 70 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.304 70 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.304 70 G C -0.656 174.287 174.900 0.072 0.000 1.309 70 G CA -0.309 44.868 45.100 0.129 0.000 0.906 70 G HN 0.225 nan 8.290 nan 0.000 0.521 71 I N -2.723 117.799 120.570 -0.079 0.000 3.133 71 I HA 0.788 4.958 4.170 -0.000 0.000 0.311 71 I C 0.525 176.464 176.117 -0.297 0.000 1.072 71 I CA -1.346 59.915 61.300 -0.064 0.000 1.015 71 I CB 1.862 39.852 38.000 -0.017 0.000 1.233 71 I HN 0.738 nan 8.210 nan 0.000 0.473 72 K N 1.962 122.156 120.400 -0.344 0.000 2.511 72 K HA -0.055 4.265 4.320 -0.000 0.000 0.280 72 K C -0.772 175.550 176.600 -0.464 0.000 1.008 72 K CA 0.594 56.485 56.287 -0.659 0.000 1.050 72 K CB 0.005 31.735 32.500 -1.285 0.000 0.889 72 K HN 0.768 nan 8.250 nan 0.000 0.484 73 Y N 0.551 120.687 120.300 -0.274 0.000 4.894 73 Y HA -0.261 4.289 4.550 0.000 0.000 0.270 73 Y C -0.632 174.806 175.900 -0.769 0.000 0.930 73 Y CA 0.865 58.704 58.100 -0.435 0.000 1.814 73 Y CB -2.204 35.965 38.460 -0.485 0.000 1.235 73 Y HN 0.554 nan 8.280 nan 0.000 0.480 74 F N 0.805 120.608 119.950 -0.246 0.000 2.810 74 F HA 0.530 5.057 4.527 -0.000 0.000 0.373 74 F C 0.095 175.679 175.800 -0.360 0.000 1.174 74 F CA -0.824 57.058 58.000 -0.195 0.000 1.141 74 F CB 0.841 39.771 39.000 -0.117 0.000 1.420 74 F HN -0.077 nan 8.300 nan 0.000 0.518 75 H N 1.882 121.036 119.070 0.139 0.000 2.609 75 H HA 0.756 5.312 4.556 -0.000 0.000 0.344 75 H C -0.830 174.547 175.328 0.080 0.000 1.040 75 H CA -0.906 55.201 56.048 0.098 0.000 1.216 75 H CB 2.161 31.962 29.762 0.064 0.000 1.529 75 H HN 0.548 nan 8.280 nan 0.000 0.519 76 A N 3.314 126.252 122.820 0.197 0.000 2.291 76 A HA 0.197 4.517 4.320 -0.000 0.000 0.311 76 A C 0.076 177.721 177.584 0.102 0.000 1.224 76 A CA -0.793 51.318 52.037 0.123 0.000 0.821 76 A CB 0.382 19.435 19.000 0.089 0.000 1.172 76 A HN 0.626 nan 8.150 nan 0.000 0.494 77 N N 1.888 120.632 118.700 0.074 0.000 2.508 77 N HA 0.395 5.135 4.740 -0.000 0.000 0.253 77 N C -0.548 174.983 175.510 0.035 0.000 1.145 77 N CA 0.676 53.754 53.050 0.046 0.000 0.973 77 N CB 0.164 38.667 38.487 0.028 0.000 1.305 77 N HN 0.573 nan 8.380 nan 0.000 0.506 78 S N 0.595 116.316 115.700 0.035 0.000 2.587 78 S HA 0.464 4.934 4.470 -0.000 0.000 0.269 78 S C 0.097 174.711 174.600 0.023 0.000 1.154 78 S CA -0.404 57.811 58.200 0.025 0.000 0.824 78 S CB 0.507 63.722 63.200 0.025 0.000 1.118 78 S HN 0.501 nan 8.310 nan 0.000 0.462 79 T N -0.942 113.621 114.554 0.016 0.000 3.091 79 T HA 0.364 4.714 4.350 -0.000 0.000 0.277 79 T C -0.196 174.510 174.700 0.011 0.000 0.996 79 T CA -0.301 61.807 62.100 0.014 0.000 0.897 79 T CB -0.141 68.734 68.868 0.011 0.000 1.109 79 T HN 0.385 nan 8.240 nan 0.000 0.534 80 D N 3.051 123.457 120.400 0.010 0.000 2.398 80 D HA 0.388 5.028 4.640 -0.000 0.000 0.247 80 D C -2.225 174.078 176.300 0.006 0.000 1.227 80 D CA -1.487 52.517 54.000 0.007 0.000 0.980 80 D CB 0.287 41.091 40.800 0.007 0.000 1.106 80 D HN 0.118 nan 8.370 nan 0.000 0.493 81 P HA -0.010 nan 4.420 nan 0.000 0.267 81 P C -0.207 177.093 177.300 0.001 0.000 1.201 81 P CA 0.017 63.118 63.100 0.001 0.000 0.775 81 P CB 0.367 32.066 31.700 -0.002 0.000 0.854 82 D N 0.579 120.979 120.400 -0.001 0.000 2.419 82 D HA 0.009 4.649 4.640 -0.000 0.000 0.236 82 D C 0.033 176.329 176.300 -0.007 0.000 1.165 82 D CA 0.235 54.234 54.000 -0.003 0.000 0.882 82 D CB 0.466 41.263 40.800 -0.005 0.000 1.201 82 D HN 0.328 nan 8.370 nan 0.000 0.443 83 S N 0.822 116.517 115.700 -0.008 0.000 2.573 83 S HA 0.310 4.780 4.470 -0.000 0.000 0.277 83 S C -0.142 174.446 174.600 -0.020 0.000 1.346 83 S CA -0.774 57.417 58.200 -0.016 0.000 1.034 83 S CB 1.011 64.201 63.200 -0.017 0.000 0.879 83 S HN 0.233 nan 8.310 nan 0.000 0.528 84 V N 1.605 121.504 119.914 -0.025 0.000 2.483 84 V HA 0.720 4.840 4.120 -0.000 0.000 0.297 84 V C -0.059 176.014 176.094 -0.034 0.000 1.027 84 V CA -0.453 61.831 62.300 -0.027 0.000 0.855 84 V CB 1.277 33.086 31.823 -0.024 0.000 0.995 84 V HN 1.206 nan 8.190 nan 0.000 0.424 85 A N 2.792 125.589 122.820 -0.038 0.000 2.360 85 A HA 0.640 4.960 4.320 -0.000 0.000 0.309 85 A C 0.644 178.198 177.584 -0.049 0.000 1.311 85 A CA 0.178 52.188 52.037 -0.045 0.000 0.805 85 A CB 0.917 19.889 19.000 -0.047 0.000 1.144 85 A HN 0.930 nan 8.150 nan 0.000 0.486 86 T N -0.469 114.054 114.554 -0.052 0.000 2.971 86 T HA 0.306 4.656 4.350 -0.000 0.000 0.252 86 T C 1.031 175.688 174.700 -0.072 0.000 1.022 86 T CA 0.571 62.639 62.100 -0.054 0.000 0.980 86 T CB -0.020 68.823 68.868 -0.042 0.000 1.044 86 T HN 0.935 nan 8.240 nan 0.000 0.501 87 G N 1.716 110.465 108.800 -0.085 0.000 2.491 87 G HA2 0.396 4.356 3.960 -0.000 0.000 0.238 87 G HA3 0.396 4.356 3.960 -0.000 0.000 0.238 87 G C -0.165 174.623 174.900 -0.186 0.000 1.277 87 G CA -0.395 44.630 45.100 -0.125 0.000 0.851 87 G HN 0.284 nan 8.290 nan 0.000 0.573 88 T N 2.319 116.704 114.554 -0.282 0.000 2.829 88 T HA 0.062 4.412 4.350 -0.000 0.000 0.293 88 T C 0.843 175.247 174.700 -0.494 0.000 0.970 88 T CA 0.375 62.256 62.100 -0.366 0.000 1.168 88 T CB 0.124 68.734 68.868 -0.429 0.000 0.911 88 T HN 0.670 nan 8.240 nan 0.000 0.535 89 N N 1.278 119.825 118.700 -0.255 0.000 2.714 89 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 89 N C -0.216 175.237 175.510 -0.095 0.000 1.117 89 N CA 0.828 53.797 53.050 -0.135 0.000 0.719 89 N CB -1.255 37.212 38.487 -0.033 0.000 1.081 89 N HN 0.537 nan 8.380 nan 0.000 0.557 90 S N -0.684 114.947 115.700 -0.115 0.000 2.646 90 S HA 0.677 5.147 4.470 -0.000 0.000 0.276 90 S C 0.346 174.921 174.600 -0.041 0.000 1.222 90 S CA -0.617 57.543 58.200 -0.068 0.000 1.014 90 S CB 2.312 65.461 63.200 -0.085 0.000 0.991 90 S HN 0.044 nan 8.310 nan 0.000 0.533 91 V N 1.409 121.306 119.914 -0.028 0.000 2.531 91 V HA 0.765 4.885 4.120 -0.000 0.000 0.301 91 V C -0.355 175.711 176.094 -0.046 0.000 1.034 91 V CA -0.698 61.586 62.300 -0.026 0.000 0.865 91 V CB 1.294 33.120 31.823 0.005 0.000 0.995 91 V HN 0.951 nan 8.190 nan 0.000 0.424 92 A N 6.233 129.027 122.820 -0.044 0.000 2.335 92 A HA 0.926 5.246 4.320 -0.000 0.000 0.304 92 A C -0.982 176.581 177.584 -0.033 0.000 1.118 92 A CA -0.407 51.600 52.037 -0.049 0.000 0.757 92 A CB 0.850 19.822 19.000 -0.046 0.000 1.188 92 A HN 0.770 nan 8.150 nan 0.000 0.460 93 I N 2.206 122.756 120.570 -0.033 0.000 2.466 93 I HA 0.673 4.843 4.170 -0.000 0.000 0.289 93 I C 0.539 176.655 176.117 -0.003 0.000 1.026 93 I CA 0.019 61.317 61.300 -0.004 0.000 1.078 93 I CB 2.028 40.040 38.000 0.020 0.000 1.249 93 I HN 1.180 nan 8.210 nan 0.000 0.429 94 G N 6.676 115.484 108.800 0.013 0.000 2.619 94 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 94 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 94 G C -3.214 171.690 174.900 0.007 0.000 1.256 94 G CA -1.240 43.870 45.100 0.016 0.000 0.826 94 G HN 0.393 nan 8.290 nan 0.000 0.619 95 P HA 0.190 nan 4.420 nan 0.000 0.267 95 P C 0.513 177.812 177.300 -0.001 0.000 1.205 95 P CA 0.417 63.521 63.100 0.007 0.000 0.765 95 P CB 0.477 32.183 31.700 0.011 0.000 0.828 96 N N -1.161 117.536 118.700 -0.005 0.000 2.863 96 N HA -0.188 4.552 4.740 -0.000 0.000 0.245 96 N C 0.153 175.653 175.510 -0.016 0.000 1.001 96 N CA 1.375 54.419 53.050 -0.009 0.000 0.901 96 N CB -1.787 36.696 38.487 -0.006 0.000 1.124 96 N HN 0.668 nan 8.380 nan 0.000 0.582 97 A N 0.391 123.200 122.820 -0.019 0.000 2.440 97 A HA 0.491 4.811 4.320 -0.000 0.000 0.251 97 A C 0.484 178.048 177.584 -0.033 0.000 1.089 97 A CA 0.099 52.117 52.037 -0.032 0.000 0.779 97 A CB 0.786 19.763 19.000 -0.039 0.000 1.022 97 A HN 0.085 nan 8.150 nan 0.000 0.492 98 V N 1.713 121.604 119.914 -0.038 0.000 2.482 98 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 98 V C 0.215 176.283 176.094 -0.044 0.000 1.026 98 V CA -0.062 62.216 62.300 -0.036 0.000 0.856 98 V CB 1.368 33.174 31.823 -0.028 0.000 1.001 98 V HN 1.192 nan 8.190 nan 0.000 0.424 99 A N 4.000 126.792 122.820 -0.047 0.000 2.801 99 A HA 0.434 4.754 4.320 -0.000 0.000 0.344 99 A C 0.940 178.495 177.584 -0.047 0.000 1.322 99 A CA -0.486 51.521 52.037 -0.051 0.000 0.913 99 A CB -0.120 18.845 19.000 -0.059 0.000 1.140 99 A HN 0.832 nan 8.150 nan 0.000 0.487 100 N N 1.166 119.842 118.700 -0.039 0.000 2.392 100 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 100 N C 0.017 175.505 175.510 -0.038 0.000 1.066 100 N CA 0.335 53.362 53.050 -0.038 0.000 0.895 100 N CB 0.039 38.509 38.487 -0.028 0.000 0.988 100 N HN 0.257 nan 8.380 nan 0.000 0.457 101 V N 2.546 122.443 119.914 -0.029 0.000 2.614 101 V HA 0.056 4.176 4.120 -0.000 0.000 0.291 101 V C 0.077 176.147 176.094 -0.039 0.000 1.049 101 V CA -0.503 61.787 62.300 -0.016 0.000 1.038 101 V CB 0.852 32.679 31.823 0.008 0.000 0.980 101 V HN 0.116 nan 8.190 nan 0.000 0.481 102 D N 2.815 123.184 120.400 -0.052 0.000 2.400 102 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 102 D C 0.286 176.547 176.300 -0.065 0.000 1.157 102 D CA 0.311 54.200 54.000 -0.185 0.000 0.889 102 D CB 0.038 40.717 40.800 -0.202 0.000 1.199 102 D HN 0.596 nan 8.370 nan 0.000 0.436 103 Y N -1.265 119.044 120.300 0.015 0.000 3.721 103 Y HA -0.284 4.266 4.550 -0.000 0.000 0.218 103 Y C 0.457 176.379 175.900 0.036 0.000 1.188 103 Y CA 0.476 58.590 58.100 0.025 0.000 1.607 103 Y CB -2.066 36.409 38.460 0.025 0.000 1.496 103 Y HN 0.055 nan 8.280 nan 0.000 0.626 104 S N -1.214 114.538 115.700 0.086 0.000 2.726 104 S HA 0.891 5.361 4.470 -0.000 0.000 0.308 104 S C -0.202 174.415 174.600 0.028 0.000 1.115 104 S CA -0.725 57.517 58.200 0.071 0.000 0.965 104 S CB 2.766 65.987 63.200 0.035 0.000 1.145 104 S HN -0.009 nan 8.310 nan 0.000 0.532 105 V N 1.073 120.975 119.914 -0.020 0.000 2.638 105 V HA 0.785 4.905 4.120 -0.000 0.000 0.306 105 V C -0.508 175.428 176.094 -0.262 0.000 1.052 105 V CA -0.765 61.449 62.300 -0.144 0.000 0.885 105 V CB 1.421 33.117 31.823 -0.213 0.000 0.999 105 V HN 0.974 nan 8.190 nan 0.000 0.424 106 A N 5.659 128.355 122.820 -0.206 0.000 2.287 106 A HA 0.899 5.219 4.320 -0.000 0.000 0.317 106 A C -0.856 176.604 177.584 -0.206 0.000 1.220 106 A CA -0.446 51.468 52.037 -0.206 0.000 0.835 106 A CB 0.731 19.662 19.000 -0.115 0.000 1.180 106 A HN 0.956 nan 8.150 nan 0.000 0.500 107 I N 2.296 122.713 120.570 -0.255 0.000 2.534 107 I HA 0.708 4.878 4.170 -0.000 0.000 0.288 107 I C -0.082 175.978 176.117 -0.096 0.000 1.077 107 I CA 0.444 61.646 61.300 -0.164 0.000 1.051 107 I CB 1.765 39.654 38.000 -0.185 0.000 1.234 107 I HN 1.381 nan 8.210 nan 0.000 0.425 108 G N 4.212 112.987 108.800 -0.042 0.000 2.525 108 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.685 108 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.685 108 G C -0.667 174.224 174.900 -0.016 0.000 1.285 108 G CA -0.415 44.674 45.100 -0.017 0.000 0.849 108 G HN 1.113 nan 8.290 nan 0.000 0.653 109 S N 0.325 116.023 115.700 -0.003 0.000 2.515 109 S HA 0.498 4.968 4.470 -0.000 0.000 0.285 109 S C 1.756 176.351 174.600 -0.008 0.000 1.265 109 S CA 1.144 59.343 58.200 -0.002 0.000 1.079 109 S CB 1.152 64.355 63.200 0.005 0.000 0.877 109 S HN 2.808 nan 8.310 nan 0.000 0.493 110 G N 1.901 110.694 108.800 -0.012 0.000 2.162 110 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.260 110 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.260 110 G C 0.398 175.285 174.900 -0.021 0.000 0.976 110 G CA 0.049 45.141 45.100 -0.014 0.000 0.655 110 G HN 1.742 nan 8.290 nan 0.000 0.533 111 A N 0.124 122.925 122.820 -0.032 0.000 2.520 111 A HA 0.645 4.965 4.320 -0.000 0.000 0.235 111 A C 0.950 178.506 177.584 -0.046 0.000 1.065 111 A CA 1.602 53.611 52.037 -0.046 0.000 0.764 111 A CB 0.231 19.185 19.000 -0.077 0.000 1.002 111 A HN 1.910 nan 8.150 nan 0.000 0.502 112 T N -1.313 113.215 114.554 -0.043 0.000 2.907 112 T HA 0.801 5.151 4.350 -0.000 0.000 0.290 112 T C -0.343 174.332 174.700 -0.041 0.000 1.066 112 T CA -0.059 62.018 62.100 -0.037 0.000 1.012 112 T CB 1.552 70.407 68.868 -0.023 0.000 1.184 112 T HN 1.266 nan 8.240 nan 0.000 0.522 113 T N -0.946 113.588 114.554 -0.032 0.000 2.824 113 T HA 0.747 5.097 4.350 -0.000 0.000 0.282 113 T C -0.503 174.192 174.700 -0.009 0.000 0.993 113 T CA -0.692 61.394 62.100 -0.024 0.000 0.967 113 T CB 1.480 70.331 68.868 -0.027 0.000 0.960 113 T HN 0.638 nan 8.240 nan 0.000 0.441 114 S N 1.118 116.819 115.700 0.002 0.000 2.638 114 S HA 0.812 5.282 4.470 -0.000 0.000 0.302 114 S C 0.304 174.916 174.600 0.020 0.000 1.096 114 S CA -0.843 57.363 58.200 0.010 0.000 0.953 114 S CB 1.448 64.654 63.200 0.011 0.000 1.107 114 S HN 1.205 nan 8.310 nan 0.000 0.503 115 A N 1.235 124.069 122.820 0.024 0.000 2.561 115 A HA 0.505 4.825 4.320 -0.000 0.000 0.234 115 A C 0.613 178.220 177.584 0.039 0.000 1.055 115 A CA 0.072 52.129 52.037 0.034 0.000 0.756 115 A CB -0.496 18.523 19.000 0.032 0.000 0.986 115 A HN 1.083 nan 8.150 nan 0.000 0.505 116 A N 1.957 124.806 122.820 0.048 0.000 2.462 116 A HA 0.473 4.793 4.320 -0.000 0.000 0.243 116 A C 0.078 177.690 177.584 0.046 0.000 1.076 116 A CA -0.122 51.945 52.037 0.051 0.000 0.773 116 A CB 0.040 19.075 19.000 0.059 0.000 1.010 116 A HN 1.207 nan 8.150 nan 0.000 0.493 117 V N 5.235 125.177 119.914 0.047 0.000 2.311 117 V HA 0.258 4.378 4.120 -0.000 0.000 0.275 117 V C -2.117 174.011 176.094 0.057 0.000 1.022 117 V CA -1.269 61.060 62.300 0.048 0.000 0.830 117 V CB 0.853 32.704 31.823 0.047 0.000 1.012 117 V HN 0.819 nan 8.190 nan 0.000 0.452 118 P HA 0.137 nan 4.420 nan 0.000 0.264 118 P C -0.803 176.546 177.300 0.082 0.000 1.193 118 P CA 0.191 63.328 63.100 0.062 0.000 0.763 118 P CB 0.502 32.231 31.700 0.048 0.000 0.810 119 V N 2.679 122.664 119.914 0.119 0.000 2.419 119 V HA 0.434 4.554 4.120 -0.000 0.000 0.287 119 V C 0.751 176.998 176.094 0.256 0.000 1.017 119 V CA -0.247 62.166 62.300 0.189 0.000 0.844 119 V CB 1.177 33.144 31.823 0.240 0.000 1.011 119 V HN 0.648 nan 8.190 nan 0.000 0.429 120 A N 3.787 126.676 122.820 0.115 0.000 2.063 120 A HA 0.569 4.889 4.320 -0.000 0.000 0.211 120 A C 0.938 178.297 177.584 -0.374 0.000 1.177 120 A CA 0.896 52.932 52.037 -0.002 0.000 0.759 120 A CB 0.257 19.238 19.000 -0.031 0.000 0.857 120 A HN 1.014 nan 8.150 nan 0.000 0.468 121 S N -2.955 112.488 115.700 -0.429 0.000 2.643 121 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 121 S C -0.555 173.908 174.600 -0.229 0.000 1.166 121 S CA -0.132 57.620 58.200 -0.747 0.000 0.815 121 S CB 1.215 64.186 63.200 -0.383 0.000 1.139 121 S HN 1.555 nan 8.310 nan 0.000 0.472 130 G N 0.040 108.765 108.800 -0.125 0.000 3.013 130 G HA2 0.599 4.559 3.960 -0.000 0.000 0.278 130 G HA3 0.599 4.559 3.960 -0.000 0.000 0.278 130 G C 0.510 175.282 174.900 -0.212 0.000 1.353 130 G CA -0.604 44.292 45.100 -0.341 0.000 1.043 130 G HN 1.575 nan 8.290 nan 0.000 0.523 131 G N -1.247 107.448 108.800 -0.176 0.000 2.225 131 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.264 131 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.264 131 G C 0.017 175.010 174.900 0.156 0.000 1.060 131 G CA -0.030 45.067 45.100 -0.004 0.000 0.833 131 G HN 0.566 nan 8.290 nan 0.000 0.498 132 F N 0.866 120.835 119.950 0.032 0.000 2.495 132 F HA 0.583 5.110 4.527 -0.000 0.000 0.365 132 F C 1.082 176.891 175.800 0.014 0.000 1.090 132 F CA -0.889 57.125 58.000 0.023 0.000 1.235 132 F CB 0.452 39.468 39.000 0.027 0.000 1.119 132 F HN 0.424 nan 8.300 nan 0.000 0.562 133 A N 2.015 124.951 122.820 0.192 0.000 2.351 133 A HA 0.512 4.832 4.320 -0.000 0.000 0.257 133 A C 1.024 178.656 177.584 0.081 0.000 1.087 133 A CA 0.023 52.119 52.037 0.098 0.000 0.798 133 A CB -0.306 18.725 19.000 0.051 0.000 1.033 133 A HN 1.628 nan 8.150 nan 0.000 0.488 134 G N 0.748 109.581 108.800 0.055 0.000 2.295 134 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.287 134 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.287 134 G C 0.765 175.704 174.900 0.065 0.000 1.055 134 G CA 1.050 46.175 45.100 0.042 0.000 0.922 134 G HN 2.026 nan 8.290 nan 0.000 0.503 135 S N -1.978 113.772 115.700 0.083 0.000 2.562 135 S HA 0.527 4.997 4.470 -0.000 0.000 0.221 135 S C 1.278 175.916 174.600 0.064 0.000 0.975 135 S CA 1.096 59.355 58.200 0.099 0.000 0.918 135 S CB 0.671 63.931 63.200 0.099 0.000 0.772 135 S HN 1.903 nan 8.310 nan 0.000 0.531 136 A N 3.097 125.944 122.820 0.044 0.000 2.938 136 A HA 0.589 4.909 4.320 -0.000 0.000 0.344 136 A C -2.388 175.210 177.584 0.024 0.000 1.142 136 A CA -1.433 50.622 52.037 0.030 0.000 0.841 136 A CB 0.016 19.026 19.000 0.018 0.000 1.083 136 A HN 0.400 nan 8.150 nan 0.000 0.479 137 P HA 0.112 nan 4.420 nan 0.000 0.268 137 P C 0.806 178.124 177.300 0.029 0.000 1.205 137 P CA -0.228 62.893 63.100 0.035 0.000 0.771 137 P CB 1.123 32.852 31.700 0.049 0.000 0.858 138 I N 0.058 120.642 120.570 0.023 0.000 2.876 138 I HA 0.101 4.271 4.170 -0.000 0.000 0.264 138 I C 0.825 176.992 176.117 0.083 0.000 1.204 138 I CA 0.958 62.262 61.300 0.006 0.000 1.485 138 I CB 0.009 37.979 38.000 -0.050 0.000 1.103 138 I HN 0.650 nan 8.210 nan 0.000 0.446 139 G N -0.179 108.680 108.800 0.099 0.000 2.341 139 G HA2 0.371 4.331 3.960 -0.000 0.000 0.299 139 G HA3 0.371 4.331 3.960 -0.000 0.000 0.299 139 G C -1.393 173.573 174.900 0.109 0.000 1.274 139 G CA 0.082 45.257 45.100 0.124 0.000 0.853 139 G HN 0.124 nan 8.290 nan 0.000 0.493 140 V N -2.269 117.709 119.914 0.106 0.000 2.769 140 V HA 0.885 5.005 4.120 -0.000 0.000 0.312 140 V C -0.966 175.218 176.094 0.151 0.000 1.058 140 V CA -1.117 61.249 62.300 0.110 0.000 0.952 140 V CB 1.848 33.711 31.823 0.066 0.000 1.019 140 V HN 1.163 nan 8.190 nan 0.000 0.445 141 F N 3.349 123.313 119.950 0.025 0.000 2.430 141 F HA 0.679 5.206 4.527 -0.000 0.000 0.362 141 F C 0.205 176.015 175.800 0.017 0.000 1.103 141 F CA -0.196 57.817 58.000 0.022 0.000 1.045 141 F CB 1.222 40.234 39.000 0.020 0.000 1.276 141 F HN 0.779 nan 8.300 nan 0.000 0.444 142 S N 4.694 120.212 115.700 -0.302 0.000 2.457 142 S HA 0.406 4.876 4.470 -0.000 0.000 0.289 142 S C 0.452 174.896 174.600 -0.260 0.000 1.163 142 S CA -0.442 57.652 58.200 -0.177 0.000 1.078 142 S CB 1.167 64.301 63.200 -0.111 0.000 0.987 142 S HN 0.805 nan 8.310 nan 0.000 0.482 143 V N 2.750 122.609 119.914 -0.091 0.000 3.342 143 V HA 0.728 4.848 4.120 -0.000 0.000 0.322 143 V C 0.786 176.861 176.094 -0.031 0.000 1.370 143 V CA 0.611 62.880 62.300 -0.052 0.000 1.170 143 V CB -0.775 31.084 31.823 0.060 0.000 1.101 143 V HN 0.962 nan 8.190 nan 0.000 0.442 144 G N -0.768 108.008 108.800 -0.040 0.000 2.441 144 G HA2 0.737 4.697 3.960 -0.000 0.000 0.225 144 G HA3 0.737 4.697 3.960 -0.000 0.000 0.225 144 G C -1.142 173.744 174.900 -0.022 0.000 1.200 144 G CA 0.181 45.267 45.100 -0.023 0.000 0.947 144 G HN 1.265 nan 8.290 nan 0.000 0.484 145 A N -0.787 122.026 122.820 -0.011 0.000 2.609 145 A HA 0.908 5.228 4.320 -0.000 0.000 0.291 145 A C -3.200 174.383 177.584 -0.002 0.000 1.096 145 A CA -1.149 50.883 52.037 -0.009 0.000 0.684 145 A CB 1.240 20.233 19.000 -0.011 0.000 1.282 145 A HN 0.451 nan 8.150 nan 0.000 0.412 146 P HA 0.283 nan 4.420 nan 0.000 0.262 146 P C 1.071 178.373 177.300 0.003 0.000 1.182 146 P CA 2.335 65.437 63.100 0.004 0.000 0.761 146 P CB 0.544 32.247 31.700 0.004 0.000 0.795 147 G N 2.943 111.746 108.800 0.005 0.000 2.189 147 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 147 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 147 G C 0.480 175.382 174.900 0.004 0.000 0.975 147 G CA 0.195 45.298 45.100 0.005 0.000 0.644 147 G HN 0.853 nan 8.290 nan 0.000 0.537 148 A N 0.004 122.825 122.820 0.003 0.000 3.253 148 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 148 A C 0.064 177.650 177.584 0.003 0.000 0.950 148 A CA 0.051 52.089 52.037 0.002 0.000 0.986 148 A CB 0.451 19.450 19.000 -0.001 0.000 1.104 148 A HN 0.346 nan 8.150 nan 0.000 0.481 149 E N 0.591 120.794 120.200 0.006 0.000 2.349 149 E HA 0.509 4.859 4.350 -0.000 0.000 0.265 149 E C 0.076 176.683 176.600 0.011 0.000 1.064 149 E CA 0.046 56.452 56.400 0.009 0.000 0.886 149 E CB 0.791 30.497 29.700 0.011 0.000 1.036 149 E HN 0.478 nan 8.360 nan 0.000 0.413 150 R N 1.372 121.882 120.500 0.016 0.000 2.514 150 R HA 0.230 4.570 4.340 -0.000 0.000 0.301 150 R C -0.592 175.722 176.300 0.024 0.000 0.962 150 R CA -0.802 55.309 56.100 0.020 0.000 0.882 150 R CB 1.454 31.768 30.300 0.023 0.000 1.143 150 R HN 0.481 nan 8.270 nan 0.000 0.452 151 Q N 3.134 122.946 119.800 0.020 0.000 2.293 151 Q HA 0.192 4.532 4.340 -0.000 0.000 0.263 151 Q C -0.679 175.335 176.000 0.023 0.000 1.002 151 Q CA -0.096 55.718 55.803 0.018 0.000 0.910 151 Q CB 0.639 29.384 28.738 0.012 0.000 1.185 151 Q HN 0.498 nan 8.270 nan 0.000 0.401 152 I N 4.496 125.082 120.570 0.026 0.000 2.352 152 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 152 I C 0.316 176.442 176.117 0.015 0.000 1.036 152 I CA -0.225 61.093 61.300 0.030 0.000 1.336 152 I CB 0.948 38.971 38.000 0.039 0.000 1.407 152 I HN 0.652 nan 8.210 nan 0.000 0.497 153 T N 1.622 116.185 114.554 0.014 0.000 2.924 153 T HA 0.388 4.738 4.350 -0.000 0.000 0.291 153 T C 0.151 174.851 174.700 -0.000 0.000 1.045 153 T CA -0.834 61.269 62.100 0.004 0.000 1.015 153 T CB 1.676 70.547 68.868 0.005 0.000 1.103 153 T HN 0.630 nan 8.240 nan 0.000 0.496 154 N N -0.565 118.131 118.700 -0.006 0.000 2.754 154 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 154 N C -0.575 174.926 175.510 -0.014 0.000 1.093 154 N CA 0.417 53.461 53.050 -0.010 0.000 0.699 154 N CB -1.638 36.844 38.487 -0.009 0.000 1.016 154 N HN 0.633 nan 8.380 nan 0.000 0.552 155 V N 0.524 120.429 119.914 -0.015 0.000 2.408 155 V HA 0.523 4.643 4.120 -0.000 0.000 0.267 155 V C 1.202 177.283 176.094 -0.021 0.000 1.047 155 V CA -0.684 61.604 62.300 -0.020 0.000 0.937 155 V CB 1.321 33.132 31.823 -0.020 0.000 0.999 155 V HN 0.416 nan 8.190 nan 0.000 0.472 156 A N 4.644 127.449 122.820 -0.024 0.000 2.425 156 A HA 0.636 4.956 4.320 -0.000 0.000 0.242 156 A C 0.920 178.490 177.584 -0.022 0.000 1.077 156 A CA 0.205 52.229 52.037 -0.022 0.000 0.781 156 A CB 0.185 19.171 19.000 -0.024 0.000 1.020 156 A HN 1.446 nan 8.150 nan 0.000 0.494 157 A N 1.431 124.240 122.820 -0.018 0.000 2.567 157 A HA 0.462 4.782 4.320 -0.000 0.000 0.240 157 A C 0.911 178.482 177.584 -0.022 0.000 1.053 157 A CA 0.558 52.584 52.037 -0.017 0.000 0.755 157 A CB -0.553 18.440 19.000 -0.012 0.000 0.978 157 A HN 1.715 nan 8.150 nan 0.000 0.507 158 G N 1.801 110.586 108.800 -0.026 0.000 2.451 158 G HA2 0.496 4.456 3.960 -0.000 0.000 0.303 158 G HA3 0.496 4.456 3.960 -0.000 0.000 0.303 158 G C -0.016 174.868 174.900 -0.026 0.000 1.166 158 G CA -0.946 44.136 45.100 -0.030 0.000 0.884 158 G HN 0.883 nan 8.290 nan 0.000 0.514 159 R N -0.253 120.233 120.500 -0.025 0.000 2.538 159 R HA 0.063 4.403 4.340 -0.000 0.000 0.282 159 R C -0.196 176.091 176.300 -0.023 0.000 1.009 159 R CA 0.416 56.504 56.100 -0.020 0.000 1.063 159 R CB 0.518 30.808 30.300 -0.017 0.000 0.945 159 R HN 0.344 nan 8.270 nan 0.000 0.414 160 I N 3.129 123.687 120.570 -0.019 0.000 2.310 160 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 160 I C -0.150 175.961 176.117 -0.010 0.000 1.073 160 I CA -0.002 61.285 61.300 -0.021 0.000 1.216 160 I CB 0.530 38.516 38.000 -0.022 0.000 1.415 160 I HN 0.689 nan 8.210 nan 0.000 0.480 161 S N 3.457 119.153 115.700 -0.006 0.000 2.588 161 S HA 0.606 5.076 4.470 -0.000 0.000 0.269 161 S C 0.505 175.116 174.600 0.018 0.000 1.157 161 S CA -0.317 57.886 58.200 0.006 0.000 0.824 161 S CB 1.691 64.893 63.200 0.004 0.000 1.126 161 S HN 0.477 nan 8.310 nan 0.000 0.464 162 A N 1.033 123.872 122.820 0.032 0.000 1.978 162 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 162 A C 2.127 179.740 177.584 0.048 0.000 1.170 162 A CA 1.991 54.061 52.037 0.054 0.000 0.636 162 A CB -1.388 17.643 19.000 0.053 0.000 0.810 162 A HN 1.628 nan 8.150 nan 0.000 0.448 163 A N -0.920 121.917 122.820 0.028 0.000 2.169 163 A HA 0.266 4.586 4.320 -0.000 0.000 0.212 163 A C 1.480 179.071 177.584 0.012 0.000 1.153 163 A CA 0.807 52.856 52.037 0.021 0.000 0.756 163 A CB -0.482 18.525 19.000 0.012 0.000 0.813 163 A HN 0.449 nan 8.150 nan 0.000 0.471 164 S N 0.918 116.621 115.700 0.004 0.000 2.488 164 S HA 0.249 4.719 4.470 -0.000 0.000 0.278 164 S C 1.091 175.679 174.600 -0.020 0.000 1.259 164 S CA 0.402 58.596 58.200 -0.011 0.000 1.061 164 S CB 0.215 63.403 63.200 -0.020 0.000 0.910 164 S HN 0.570 nan 8.310 nan 0.000 0.491 165 T N 1.097 115.637 114.554 -0.023 0.000 3.214 165 T HA 0.265 4.615 4.350 -0.000 0.000 0.264 165 T C -0.311 174.362 174.700 -0.044 0.000 1.012 165 T CA -0.695 61.385 62.100 -0.032 0.000 0.901 165 T CB -0.208 68.646 68.868 -0.023 0.000 1.070 165 T HN 0.445 nan 8.240 nan 0.000 0.561 166 D N 2.530 122.904 120.400 -0.044 0.000 2.341 166 D HA 0.532 5.172 4.640 -0.000 0.000 0.245 166 D C 0.498 176.764 176.300 -0.057 0.000 1.106 166 D CA -0.180 53.790 54.000 -0.050 0.000 0.905 166 D CB 1.134 41.909 40.800 -0.042 0.000 1.202 166 D HN 0.491 nan 8.370 nan 0.000 0.426 167 A N 1.147 123.931 122.820 -0.059 0.000 2.425 167 A HA 0.416 4.736 4.320 -0.000 0.000 0.242 167 A C 0.246 177.800 177.584 -0.050 0.000 1.077 167 A CA -0.516 51.487 52.037 -0.057 0.000 0.781 167 A CB 0.362 19.330 19.000 -0.053 0.000 1.020 167 A HN 0.444 nan 8.150 nan 0.000 0.494 168 V N 0.713 120.597 119.914 -0.050 0.000 2.630 168 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 168 V C -0.212 175.864 176.094 -0.030 0.000 1.046 168 V CA -0.785 61.490 62.300 -0.041 0.000 0.934 168 V CB 1.408 33.201 31.823 -0.050 0.000 1.003 168 V HN 1.103 nan 8.190 nan 0.000 0.451 169 N N 3.120 121.807 118.700 -0.020 0.000 2.530 169 N HA 0.548 5.288 4.740 -0.000 0.000 0.283 169 N C 1.060 176.569 175.510 -0.001 0.000 1.238 169 N CA -0.090 52.953 53.050 -0.012 0.000 0.971 169 N CB 1.025 39.505 38.487 -0.013 0.000 1.195 169 N HN 0.746 nan 8.380 nan 0.000 0.583 170 G N -0.951 107.851 108.800 0.003 0.000 2.432 170 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 170 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 170 G C 1.318 176.249 174.900 0.051 0.000 1.135 170 G CA 1.248 46.360 45.100 0.020 0.000 0.767 170 G HN 0.763 nan 8.290 nan 0.000 0.550 171 S N 0.001 115.719 115.700 0.032 0.000 2.419 171 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 171 S C 2.125 176.787 174.600 0.104 0.000 1.016 171 S CA 1.518 59.755 58.200 0.061 0.000 0.974 171 S CB -0.249 62.959 63.200 0.015 0.000 0.786 171 S HN 0.557 nan 8.310 nan 0.000 0.492 172 Q N -0.148 119.685 119.800 0.054 0.000 2.163 172 Q HA 0.179 4.519 4.340 -0.000 0.000 0.198 172 Q C 2.126 178.142 176.000 0.027 0.000 0.954 172 Q CA 0.927 56.750 55.803 0.032 0.000 0.851 172 Q CB -0.259 28.480 28.738 0.002 0.000 0.928 172 Q HN 0.481 nan 8.270 nan 0.000 0.459 173 L N -0.186 121.057 121.223 0.032 0.000 2.109 173 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 173 L C 2.101 178.993 176.870 0.037 0.000 1.086 173 L CA 1.562 56.411 54.840 0.015 0.000 0.760 173 L CB -0.611 41.453 42.059 0.008 0.000 0.910 173 L HN 0.178 nan 8.230 nan 0.000 0.437 174 Y N 0.200 120.486 120.300 -0.024 0.000 2.128 174 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 174 Y C 2.374 178.264 175.900 -0.017 0.000 1.154 174 Y CA 2.091 60.180 58.100 -0.018 0.000 1.149 174 Y CB -0.522 37.929 38.460 -0.015 0.000 0.976 174 Y HN 0.236 nan 8.280 nan 0.000 0.505 175 A N -0.632 122.211 122.820 0.038 0.000 1.898 175 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 175 A C 2.238 179.764 177.584 -0.097 0.000 1.181 175 A CA 2.348 54.367 52.037 -0.030 0.000 0.620 175 A CB -1.535 17.494 19.000 0.047 0.000 0.819 175 A HN 0.602 nan 8.150 nan 0.000 0.442 176 T N -2.209 112.302 114.554 -0.073 0.000 3.072 176 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 176 T C 0.633 175.272 174.700 -0.101 0.000 1.127 176 T CA 0.885 62.940 62.100 -0.075 0.000 1.107 176 T CB -0.535 68.296 68.868 -0.061 0.000 0.910 176 T HN 0.516 nan 8.240 nan 0.000 0.513 177 N N 0.000 118.608 118.700 -0.153 0.000 1.763 177 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 177 N CA 0.000 52.948 53.050 -0.169 0.000 0.885 177 N CB 0.000 38.404 38.487 -0.139 0.000 1.341 177 N HN 0.000 nan 8.380 nan 0.000 0.667