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 3laa_1_A DATA FIRST_RESID 5 DATA SEQUENCE STSISSITTN TTNLGNSTAA ALGGGATYDP ATGAISAPSY TTYNANGTTA DATA SEQUENCE TNTSVGAAID NINANGIKYF HANSTDPDSV ATGTNSVAIG PNAVANVDYS DATA SEQUENCE VAIGSGATTS AAVPVASASX XXXXFGGFAG SAPIGVFSVG APGAERQITN DATA SEQUENCE VAAGRISAAS TDAVNGSQLY ATNS 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 0.004 0.000 1.107 5 S CB 0.000 63.202 63.200 0.004 0.000 0.593 6 T N 3.144 117.701 114.554 0.004 0.000 2.746 6 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 6 T C 1.862 176.565 174.700 0.005 0.000 1.039 6 T CA 2.038 64.140 62.100 0.004 0.000 1.142 6 T CB -0.574 68.296 68.868 0.003 0.000 0.866 6 T HN 0.507 nan 8.240 nan 0.000 0.444 7 S N 1.081 116.784 115.700 0.004 0.000 2.368 7 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 7 S C 2.049 176.653 174.600 0.006 0.000 1.030 7 S CA 0.835 59.038 58.200 0.004 0.000 0.999 7 S CB -0.408 62.795 63.200 0.004 0.000 0.844 7 S HN 0.414 nan 8.310 nan 0.000 0.459 8 I N 0.888 121.462 120.570 0.007 0.000 2.226 8 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 8 I C 2.657 178.780 176.117 0.010 0.000 1.100 8 I CA 1.030 62.335 61.300 0.009 0.000 1.374 8 I CB -0.370 37.635 38.000 0.008 0.000 1.057 8 I HN 0.267 nan 8.210 nan 0.000 0.413 9 S N -0.265 115.440 115.700 0.009 0.000 2.368 9 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 9 S C 2.279 176.885 174.600 0.010 0.000 1.030 9 S CA 1.985 60.191 58.200 0.010 0.000 0.999 9 S CB -0.282 62.923 63.200 0.008 0.000 0.844 9 S HN 0.467 nan 8.310 nan 0.000 0.459 10 S N 0.649 116.354 115.700 0.008 0.000 2.356 10 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 10 S C 1.797 176.400 174.600 0.006 0.000 1.032 10 S CA 1.491 59.695 58.200 0.006 0.000 1.005 10 S CB -0.559 62.643 63.200 0.004 0.000 0.867 10 S HN 0.582 nan 8.310 nan 0.000 0.449 11 I N 1.062 121.636 120.570 0.007 0.000 2.226 11 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 11 I C 2.606 178.732 176.117 0.014 0.000 1.100 11 I CA 1.544 62.849 61.300 0.008 0.000 1.374 11 I CB -0.876 37.130 38.000 0.009 0.000 1.057 11 I HN 0.326 nan 8.210 nan 0.000 0.413 12 T N -0.062 114.504 114.554 0.020 0.000 2.708 12 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 12 T C 1.932 176.652 174.700 0.034 0.000 1.037 12 T CA 2.132 64.251 62.100 0.032 0.000 1.146 12 T CB -0.463 68.423 68.868 0.030 0.000 0.865 12 T HN 0.358 nan 8.240 nan 0.000 0.435 13 T N 2.426 116.994 114.554 0.023 0.000 2.708 13 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 13 T C 2.053 176.758 174.700 0.009 0.000 1.037 13 T CA 1.163 63.276 62.100 0.020 0.000 1.146 13 T CB -0.412 68.464 68.868 0.014 0.000 0.865 13 T HN 0.280 nan 8.240 nan 0.000 0.435 14 N N 0.737 119.437 118.700 0.000 0.000 2.188 14 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 14 N C 2.038 177.527 175.510 -0.033 0.000 1.018 14 N CA 1.158 54.199 53.050 -0.015 0.000 0.858 14 N CB -0.766 37.714 38.487 -0.012 0.000 0.989 14 N HN 0.341 nan 8.380 nan 0.000 0.426 15 T N -0.119 114.423 114.554 -0.021 0.000 2.821 15 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 15 T C 1.851 176.489 174.700 -0.102 0.000 1.046 15 T CA 1.361 63.435 62.100 -0.042 0.000 1.139 15 T CB -0.460 68.415 68.868 0.012 0.000 0.871 15 T HN 0.271 nan 8.240 nan 0.000 0.454 16 T N 2.519 117.064 114.554 -0.014 0.000 2.746 16 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 16 T C 2.046 176.664 174.700 -0.137 0.000 1.039 16 T CA 0.973 63.076 62.100 0.006 0.000 1.142 16 T CB -0.345 68.602 68.868 0.132 0.000 0.866 16 T HN 0.317 nan 8.240 nan 0.000 0.444 17 N N 1.205 119.853 118.700 -0.087 0.000 2.166 17 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 17 N C 1.732 177.156 175.510 -0.143 0.000 1.019 17 N CA 0.614 53.612 53.050 -0.087 0.000 0.856 17 N CB -0.594 37.864 38.487 -0.047 0.000 0.993 17 N HN 0.240 nan 8.380 nan 0.000 0.426 18 L N 0.960 122.079 121.223 -0.174 0.000 2.017 18 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 18 L C 2.069 178.751 176.870 -0.313 0.000 1.073 18 L CA 1.935 56.662 54.840 -0.189 0.000 0.745 18 L CB -1.219 40.752 42.059 -0.147 0.000 0.894 18 L HN 0.143 nan 8.230 nan 0.000 0.432 19 G N -0.619 107.795 108.800 -0.644 0.000 2.459 19 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 19 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 19 G C 1.462 176.033 174.900 -0.548 0.000 1.183 19 G CA 0.874 45.307 45.100 -1.111 0.000 0.776 19 G HN 0.468 nan 8.290 nan 0.000 0.552 20 N N 1.023 119.499 118.700 -0.373 0.000 2.069 20 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 20 N C 2.684 178.160 175.510 -0.057 0.000 1.031 20 N CA 1.795 54.801 53.050 -0.074 0.000 0.852 20 N CB -0.482 37.997 38.487 -0.015 0.000 1.018 20 N HN 0.453 nan 8.380 nan 0.000 0.423 21 S N -0.762 114.886 115.700 -0.086 0.000 2.428 21 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 21 S C 1.959 176.536 174.600 -0.038 0.000 1.014 21 S CA 1.106 59.277 58.200 -0.048 0.000 0.957 21 S CB -0.614 62.557 63.200 -0.047 0.000 0.784 21 S HN 0.179 nan 8.310 nan 0.000 0.499 22 T N 2.809 117.326 114.554 -0.062 0.000 2.708 22 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 22 T C 2.246 176.949 174.700 0.006 0.000 1.037 22 T CA 1.425 63.507 62.100 -0.030 0.000 1.146 22 T CB -0.827 68.012 68.868 -0.047 0.000 0.865 22 T HN 0.624 nan 8.240 nan 0.000 0.435 23 A N 1.451 124.278 122.820 0.013 0.000 1.933 23 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 23 A C 2.629 180.238 177.584 0.043 0.000 1.175 23 A CA 1.884 53.948 52.037 0.046 0.000 0.628 23 A CB -1.088 17.958 19.000 0.076 0.000 0.814 23 A HN 0.508 nan 8.150 nan 0.000 0.444 24 A N -0.163 122.675 122.820 0.030 0.000 1.902 24 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 24 A C 2.498 180.104 177.584 0.038 0.000 1.181 24 A CA 2.069 54.124 52.037 0.031 0.000 0.623 24 A CB -0.995 18.016 19.000 0.019 0.000 0.818 24 A HN 1.072 nan 8.150 nan 0.000 0.443 25 A N -0.482 122.356 122.820 0.030 0.000 1.969 25 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 25 A C 2.132 179.752 177.584 0.060 0.000 1.169 25 A CA 1.394 53.451 52.037 0.034 0.000 0.635 25 A CB -0.521 18.490 19.000 0.019 0.000 0.810 25 A HN 0.467 nan 8.150 nan 0.000 0.445 26 L N -1.243 120.029 121.223 0.083 0.000 2.109 26 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 26 L C 1.892 178.892 176.870 0.217 0.000 1.086 26 L CA 0.600 55.533 54.840 0.155 0.000 0.760 26 L CB -1.063 41.083 42.059 0.144 0.000 0.910 26 L HN 0.643 nan 8.230 nan 0.000 0.437 27 G N -0.256 108.627 108.800 0.138 0.000 2.578 27 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.275 27 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.275 27 G C 0.793 175.770 174.900 0.129 0.000 1.271 27 G CA -0.049 45.135 45.100 0.140 0.000 0.941 27 G HN 0.933 nan 8.290 nan 0.000 0.564 28 G N -1.226 107.660 108.800 0.144 0.000 2.203 28 G HA2 0.315 4.275 3.960 -0.000 0.000 0.263 28 G HA3 0.315 4.275 3.960 -0.000 0.000 0.263 28 G C 2.063 176.906 174.900 -0.096 0.000 1.012 28 G CA 0.963 46.046 45.100 -0.028 0.000 0.749 28 G HN 3.051 nan 8.290 nan 0.000 0.512 29 G N -1.765 107.020 108.800 -0.025 0.000 2.148 29 G HA2 0.143 4.103 3.960 -0.000 0.000 0.254 29 G HA3 0.143 4.103 3.960 -0.000 0.000 0.254 29 G C 0.886 175.766 174.900 -0.034 0.000 0.981 29 G CA 1.142 46.226 45.100 -0.027 0.000 0.670 29 G HN 2.342 nan 8.290 nan 0.000 0.528 30 A N 0.191 122.988 122.820 -0.037 0.000 2.531 30 A HA 0.636 4.956 4.320 -0.000 0.000 0.236 30 A C 0.915 178.511 177.584 0.020 0.000 1.062 30 A CA 1.568 53.595 52.037 -0.016 0.000 0.760 30 A CB 0.220 19.218 19.000 -0.003 0.000 0.995 30 A HN 1.970 nan 8.150 nan 0.000 0.501 31 T N -0.480 114.093 114.554 0.032 0.000 2.903 31 T HA 0.555 4.905 4.350 -0.000 0.000 0.299 31 T C -0.943 173.823 174.700 0.110 0.000 1.093 31 T CA -0.515 61.621 62.100 0.060 0.000 1.002 31 T CB 1.200 70.084 68.868 0.027 0.000 1.127 31 T HN 0.694 nan 8.240 nan 0.000 0.488 32 Y N 1.373 121.671 120.300 -0.004 0.000 2.360 32 Y HA 0.563 5.113 4.550 -0.000 0.000 0.337 32 Y C -0.742 175.156 175.900 -0.004 0.000 1.039 32 Y CA -1.015 57.083 58.100 -0.003 0.000 1.109 32 Y CB 1.563 40.023 38.460 0.000 0.000 1.201 32 Y HN 0.809 nan 8.280 nan 0.000 0.458 33 D N 7.960 127.941 120.400 -0.699 0.000 2.441 33 D HA 0.331 4.971 4.640 -0.000 0.000 0.231 33 D C -2.183 173.603 176.300 -0.857 0.000 1.073 33 D CA -2.619 51.040 54.000 -0.567 0.000 0.850 33 D CB 1.959 42.576 40.800 -0.305 0.000 1.062 33 D HN 0.327 nan 8.370 nan 0.000 0.524 34 P HA -0.048 nan 4.420 nan 0.000 0.222 34 P C 0.935 178.138 177.300 -0.162 0.000 1.147 34 P CA 0.703 63.638 63.100 -0.276 0.000 0.790 34 P CB 0.279 31.977 31.700 -0.002 0.000 0.780 35 A N -0.488 122.236 122.820 -0.160 0.000 2.014 35 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 35 A C 2.033 179.561 177.584 -0.092 0.000 1.163 35 A CA 2.227 54.207 52.037 -0.095 0.000 0.652 35 A CB -1.346 17.607 19.000 -0.078 0.000 0.808 35 A HN 0.361 nan 8.150 nan 0.000 0.449 36 T N -6.803 107.666 114.554 -0.142 0.000 2.958 36 T HA 0.432 4.782 4.350 -0.000 0.000 0.256 36 T C 1.448 176.097 174.700 -0.085 0.000 0.983 36 T CA 1.063 63.103 62.100 -0.099 0.000 0.924 36 T CB 0.372 69.182 68.868 -0.097 0.000 1.136 36 T HN 1.653 nan 8.240 nan 0.000 0.506 37 G N 1.761 110.465 108.800 -0.159 0.000 2.179 37 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.260 37 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.260 37 G C 0.333 175.264 174.900 0.052 0.000 0.977 37 G CA -0.017 45.087 45.100 0.007 0.000 0.641 37 G HN 1.307 nan 8.290 nan 0.000 0.533 38 A N 0.210 122.972 122.820 -0.095 0.000 2.366 38 A HA 0.700 5.020 4.320 -0.000 0.000 0.272 38 A C 0.450 178.050 177.584 0.027 0.000 1.135 38 A CA -0.200 51.828 52.037 -0.014 0.000 0.804 38 A CB 0.318 19.293 19.000 -0.042 0.000 1.064 38 A HN 0.698 nan 8.150 nan 0.000 0.499 39 I N 3.056 123.698 120.570 0.121 0.000 2.325 39 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 39 I C 0.991 177.133 176.117 0.043 0.000 1.019 39 I CA -0.109 61.265 61.300 0.124 0.000 1.302 39 I CB 1.271 39.351 38.000 0.134 0.000 1.401 39 I HN 0.799 nan 8.210 nan 0.000 0.485 40 S N 5.581 121.292 115.700 0.017 0.000 2.572 40 S HA 0.446 4.916 4.470 -0.000 0.000 0.279 40 S C 0.325 174.911 174.600 -0.024 0.000 1.341 40 S CA -1.006 57.187 58.200 -0.012 0.000 1.043 40 S CB 1.276 64.463 63.200 -0.022 0.000 0.887 40 S HN 0.692 nan 8.310 nan 0.000 0.516 41 A N 3.998 126.794 122.820 -0.041 0.000 2.511 41 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 41 A C -1.571 175.935 177.584 -0.130 0.000 1.069 41 A CA -1.196 50.799 52.037 -0.069 0.000 0.763 41 A CB -0.694 18.267 19.000 -0.064 0.000 1.001 41 A HN 0.804 nan 8.150 nan 0.000 0.498 42 P HA 0.185 nan 4.420 nan 0.000 0.274 42 P C -0.408 176.605 177.300 -0.478 0.000 1.246 42 P CA -0.217 62.634 63.100 -0.415 0.000 0.795 42 P CB 1.123 32.393 31.700 -0.718 0.000 1.006 43 S N 1.146 116.562 115.700 -0.474 0.000 2.669 43 S HA 0.494 4.964 4.470 -0.000 0.000 0.315 43 S C -1.463 172.969 174.600 -0.280 0.000 1.106 43 S CA -0.551 57.464 58.200 -0.309 0.000 1.107 43 S CB -0.440 62.672 63.200 -0.147 0.000 0.990 43 S HN 0.179 nan 8.310 nan 0.000 0.471 44 Y N 2.417 122.716 120.300 -0.002 0.000 2.335 44 Y HA 0.396 4.946 4.550 -0.000 0.000 0.338 44 Y C 0.926 176.819 175.900 -0.013 0.000 0.977 44 Y CA -0.972 57.129 58.100 0.003 0.000 1.114 44 Y CB 1.465 39.932 38.460 0.012 0.000 1.182 44 Y HN 0.399 nan 8.280 nan 0.000 0.463 45 T N 3.502 118.137 114.554 0.135 0.000 2.780 45 T HA 0.445 4.795 4.350 -0.000 0.000 0.294 45 T C 0.248 174.959 174.700 0.018 0.000 0.949 45 T CA -0.490 61.613 62.100 0.005 0.000 1.074 45 T CB 0.249 69.078 68.868 -0.064 0.000 0.910 45 T HN 0.724 nan 8.240 nan 0.000 0.501 46 T N 0.522 115.048 114.554 -0.046 0.000 2.930 46 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 46 T C -1.111 173.511 174.700 -0.130 0.000 1.052 46 T CA -0.889 61.234 62.100 0.038 0.000 1.017 46 T CB 0.950 69.870 68.868 0.087 0.000 1.137 46 T HN 0.435 nan 8.240 nan 0.000 0.511 47 Y N 1.320 121.665 120.300 0.076 0.000 2.342 47 Y HA 0.414 4.964 4.550 -0.000 0.000 0.338 47 Y C 0.910 176.883 175.900 0.123 0.000 0.965 47 Y CA -1.066 57.094 58.100 0.100 0.000 1.159 47 Y CB 1.036 39.581 38.460 0.142 0.000 1.157 47 Y HN 0.584 nan 8.280 nan 0.000 0.486 48 N N 1.161 119.890 118.700 0.047 0.000 2.347 48 N HA 0.193 4.933 4.740 -0.000 0.000 0.253 48 N C 0.632 175.924 175.510 -0.364 0.000 1.274 48 N CA 0.192 53.206 53.050 -0.061 0.000 0.941 48 N CB 0.971 39.416 38.487 -0.070 0.000 1.200 48 N HN 0.770 nan 8.380 nan 0.000 0.514 49 A N 0.197 122.788 122.820 -0.380 0.000 2.275 49 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 49 A C 0.803 178.216 177.584 -0.285 0.000 1.201 49 A CA 0.143 51.842 52.037 -0.563 0.000 0.843 49 A CB -0.510 18.357 19.000 -0.222 0.000 0.873 49 A HN 0.692 nan 8.150 nan 0.000 0.492 50 N N -1.259 117.332 118.700 -0.182 0.000 2.275 50 N HA 0.264 5.004 4.740 -0.000 0.000 0.236 50 N C 0.825 176.292 175.510 -0.072 0.000 1.154 50 N CA 0.478 53.469 53.050 -0.097 0.000 0.866 50 N CB -0.122 38.327 38.487 -0.064 0.000 1.093 50 N HN 0.530 nan 8.380 nan 0.000 0.515 51 G N -0.314 108.437 108.800 -0.081 0.000 2.159 51 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 51 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 51 G C 0.123 175.010 174.900 -0.023 0.000 0.977 51 G CA 0.696 45.779 45.100 -0.029 0.000 0.652 51 G HN 0.858 nan 8.290 nan 0.000 0.531 52 T N -1.794 112.731 114.554 -0.048 0.000 2.949 52 T HA 0.823 5.173 4.350 -0.000 0.000 0.287 52 T C 0.175 174.816 174.700 -0.097 0.000 1.034 52 T CA 0.476 62.541 62.100 -0.059 0.000 1.018 52 T CB 2.337 71.171 68.868 -0.057 0.000 1.135 52 T HN 1.199 nan 8.240 nan 0.000 0.532 53 T N -1.723 112.744 114.554 -0.145 0.000 2.942 53 T HA 0.813 5.163 4.350 -0.000 0.000 0.289 53 T C -0.398 174.211 174.700 -0.152 0.000 1.044 53 T CA -0.939 61.015 62.100 -0.243 0.000 1.023 53 T CB 1.398 70.020 68.868 -0.410 0.000 1.123 53 T HN 1.174 nan 8.240 nan 0.000 0.512 54 A N 1.398 124.133 122.820 -0.142 0.000 2.374 54 A HA 0.785 5.105 4.320 -0.000 0.000 0.317 54 A C 0.314 177.859 177.584 -0.066 0.000 1.094 54 A CA -0.884 51.108 52.037 -0.076 0.000 0.765 54 A CB 1.130 20.107 19.000 -0.037 0.000 1.268 54 A HN 1.234 nan 8.150 nan 0.000 0.438 55 T N 0.546 115.074 114.554 -0.043 0.000 2.744 55 T HA 0.466 4.816 4.350 -0.000 0.000 0.291 55 T C -0.481 174.216 174.700 -0.005 0.000 0.957 55 T CA -0.801 61.282 62.100 -0.029 0.000 1.002 55 T CB 0.173 69.016 68.868 -0.041 0.000 0.919 55 T HN 0.513 nan 8.240 nan 0.000 0.468 56 N N 2.827 121.546 118.700 0.031 0.000 2.400 56 N HA 0.273 5.013 4.740 -0.000 0.000 0.288 56 N C 0.717 176.240 175.510 0.022 0.000 1.024 56 N CA -0.514 52.574 53.050 0.064 0.000 0.894 56 N CB 2.028 40.605 38.487 0.150 0.000 1.173 56 N HN 0.881 nan 8.380 nan 0.000 0.487 57 T N -2.848 111.710 114.554 0.006 0.000 3.134 57 T HA 0.137 4.487 4.350 -0.000 0.000 0.260 57 T C 0.543 175.243 174.700 0.001 0.000 1.027 57 T CA -0.362 61.709 62.100 -0.048 0.000 0.913 57 T CB -0.193 68.649 68.868 -0.044 0.000 1.046 57 T HN 0.443 nan 8.240 nan 0.000 0.553 58 S N -0.653 115.108 115.700 0.101 0.000 2.588 58 S HA 0.572 5.042 4.470 -0.000 0.000 0.275 58 S C 0.801 175.577 174.600 0.292 0.000 1.130 58 S CA -0.604 57.694 58.200 0.163 0.000 0.855 58 S CB 1.632 64.887 63.200 0.092 0.000 1.116 58 S HN -0.108 nan 8.310 nan 0.000 0.472 59 V N 1.986 122.063 119.914 0.272 0.000 2.343 59 V HA -0.020 4.100 4.120 -0.000 0.000 0.247 59 V C 2.772 178.887 176.094 0.036 0.000 1.051 59 V CA 2.535 64.890 62.300 0.093 0.000 1.036 59 V CB -1.585 30.248 31.823 0.017 0.000 0.654 59 V HN 1.057 nan 8.190 nan 0.000 0.451 60 G N -0.340 108.490 108.800 0.050 0.000 2.440 60 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 60 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 60 G C 1.765 176.687 174.900 0.035 0.000 1.154 60 G CA 1.089 46.207 45.100 0.029 0.000 0.767 60 G HN 0.619 nan 8.290 nan 0.000 0.552 61 A N 1.132 123.987 122.820 0.057 0.000 1.902 61 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 61 A C 2.813 180.432 177.584 0.057 0.000 1.181 61 A CA 2.275 54.345 52.037 0.055 0.000 0.623 61 A CB -0.750 18.288 19.000 0.063 0.000 0.818 61 A HN 0.772 nan 8.150 nan 0.000 0.443 62 A N -0.059 122.806 122.820 0.074 0.000 1.873 62 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 62 A C 2.119 179.712 177.584 0.015 0.000 1.186 62 A CA 1.476 53.544 52.037 0.052 0.000 0.616 62 A CB -0.602 18.414 19.000 0.027 0.000 0.823 62 A HN 0.488 nan 8.150 nan 0.000 0.442 63 I N -0.003 120.563 120.570 -0.007 0.000 2.226 63 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 63 I C 1.860 177.981 176.117 0.007 0.000 1.100 63 I CA 1.552 62.845 61.300 -0.012 0.000 1.374 63 I CB -0.469 37.519 38.000 -0.021 0.000 1.057 63 I HN 0.250 nan 8.210 nan 0.000 0.413 64 D N 0.679 121.088 120.400 0.015 0.000 2.117 64 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 64 D C 1.942 178.259 176.300 0.028 0.000 0.987 64 D CA 1.067 55.079 54.000 0.019 0.000 0.829 64 D CB -0.458 40.354 40.800 0.020 0.000 0.961 64 D HN 0.259 nan 8.370 nan 0.000 0.460 65 N N 0.515 119.236 118.700 0.036 0.000 2.188 65 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 65 N C 2.064 177.613 175.510 0.065 0.000 1.018 65 N CA 0.286 53.365 53.050 0.049 0.000 0.858 65 N CB -0.139 38.379 38.487 0.052 0.000 0.989 65 N HN 0.257 nan 8.380 nan 0.000 0.426 66 I N 1.323 121.926 120.570 0.055 0.000 2.163 66 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 66 I C 1.829 177.974 176.117 0.047 0.000 1.085 66 I CA 0.987 62.321 61.300 0.055 0.000 1.347 66 I CB -0.188 37.828 38.000 0.027 0.000 1.044 66 I HN 0.142 nan 8.210 nan 0.000 0.408 67 N N 0.787 119.506 118.700 0.031 0.000 2.171 67 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 67 N C 1.871 177.406 175.510 0.040 0.000 1.021 67 N CA 1.547 54.613 53.050 0.027 0.000 0.854 67 N CB -0.238 38.257 38.487 0.014 0.000 0.994 67 N HN 0.342 nan 8.380 nan 0.000 0.426 68 A N 1.031 123.878 122.820 0.044 0.000 1.929 68 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 68 A C 1.672 179.296 177.584 0.067 0.000 1.176 68 A CA 1.185 53.250 52.037 0.046 0.000 0.628 68 A CB -0.016 19.006 19.000 0.037 0.000 0.816 68 A HN 0.250 nan 8.150 nan 0.000 0.444 69 N N -1.706 117.052 118.700 0.097 0.000 2.166 69 N HA 0.311 5.051 4.740 -0.000 0.000 0.213 69 N C 0.770 176.454 175.510 0.289 0.000 1.222 69 N CA 0.965 54.103 53.050 0.146 0.000 0.900 69 N CB 1.231 39.784 38.487 0.110 0.000 1.055 69 N HN 0.623 nan 8.380 nan 0.000 0.515 70 G N 1.704 110.625 108.800 0.200 0.000 2.610 70 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.304 70 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.304 70 G C -0.679 174.269 174.900 0.080 0.000 1.309 70 G CA -0.295 44.887 45.100 0.136 0.000 0.906 70 G HN 0.230 nan 8.290 nan 0.000 0.521 71 I N -2.733 117.785 120.570 -0.086 0.000 3.023 71 I HA 0.805 4.975 4.170 -0.000 0.000 0.312 71 I C 0.446 176.387 176.117 -0.294 0.000 1.056 71 I CA -1.351 59.908 61.300 -0.069 0.000 1.033 71 I CB 1.932 39.915 38.000 -0.027 0.000 1.233 71 I HN 0.751 nan 8.210 nan 0.000 0.462 72 K N 2.256 122.438 120.400 -0.364 0.000 2.511 72 K HA -0.049 4.271 4.320 -0.000 0.000 0.280 72 K C -0.820 175.505 176.600 -0.459 0.000 1.008 72 K CA 0.682 56.550 56.287 -0.698 0.000 1.050 72 K CB -0.029 31.698 32.500 -1.289 0.000 0.889 72 K HN 0.755 nan 8.250 nan 0.000 0.484 73 Y N 0.458 120.608 120.300 -0.250 0.000 4.936 73 Y HA -0.256 4.294 4.550 0.000 0.000 0.260 73 Y C -0.663 174.791 175.900 -0.744 0.000 0.928 73 Y CA 0.814 58.676 58.100 -0.398 0.000 1.869 73 Y CB -2.247 35.962 38.460 -0.417 0.000 1.344 73 Y HN 0.539 nan 8.280 nan 0.000 0.521 74 F N 0.807 120.600 119.950 -0.262 0.000 2.810 74 F HA 0.542 5.069 4.527 -0.000 0.000 0.373 74 F C 0.082 175.666 175.800 -0.361 0.000 1.174 74 F CA -0.775 57.105 58.000 -0.200 0.000 1.141 74 F CB 0.898 39.827 39.000 -0.117 0.000 1.420 74 F HN -0.072 nan 8.300 nan 0.000 0.518 75 H N 1.855 121.001 119.070 0.128 0.000 2.589 75 H HA 0.759 5.315 4.556 -0.000 0.000 0.351 75 H C -0.856 174.517 175.328 0.074 0.000 1.074 75 H CA -0.927 55.176 56.048 0.092 0.000 1.203 75 H CB 2.197 31.995 29.762 0.059 0.000 1.558 75 H HN 0.567 nan 8.280 nan 0.000 0.522 76 A N 3.111 126.046 122.820 0.192 0.000 2.304 76 A HA 0.236 4.556 4.320 -0.000 0.000 0.314 76 A C 0.027 177.671 177.584 0.100 0.000 1.187 76 A CA -0.783 51.325 52.037 0.119 0.000 0.810 76 A CB 0.476 19.527 19.000 0.086 0.000 1.183 76 A HN 0.646 nan 8.150 nan 0.000 0.487 77 N N 1.739 120.481 118.700 0.069 0.000 2.602 77 N HA 0.459 5.199 4.740 -0.000 0.000 0.238 77 N C -0.687 174.842 175.510 0.032 0.000 1.084 77 N CA 0.531 53.606 53.050 0.043 0.000 0.952 77 N CB 0.382 38.884 38.487 0.024 0.000 1.244 77 N HN 0.578 nan 8.380 nan 0.000 0.512 78 S N 0.820 116.540 115.700 0.033 0.000 2.567 78 S HA 0.416 4.886 4.470 -0.000 0.000 0.270 78 S C 0.020 174.633 174.600 0.022 0.000 1.152 78 S CA -0.404 57.811 58.200 0.024 0.000 0.835 78 S CB 0.447 63.661 63.200 0.025 0.000 1.115 78 S HN 0.520 nan 8.310 nan 0.000 0.459 79 T N -0.816 113.748 114.554 0.016 0.000 3.091 79 T HA 0.358 4.708 4.350 -0.000 0.000 0.277 79 T C -0.079 174.627 174.700 0.011 0.000 0.996 79 T CA -0.295 61.813 62.100 0.014 0.000 0.897 79 T CB -0.144 68.730 68.868 0.011 0.000 1.109 79 T HN 0.403 nan 8.240 nan 0.000 0.534 80 D N 3.106 123.512 120.400 0.011 0.000 2.384 80 D HA 0.356 4.996 4.640 -0.000 0.000 0.244 80 D C -2.209 174.095 176.300 0.007 0.000 1.251 80 D CA -1.406 52.598 54.000 0.007 0.000 0.961 80 D CB 0.347 41.151 40.800 0.007 0.000 1.116 80 D HN 0.147 nan 8.370 nan 0.000 0.484 81 P HA 0.018 nan 4.420 nan 0.000 0.268 81 P C -0.217 177.084 177.300 0.001 0.000 1.208 81 P CA -0.095 63.006 63.100 0.002 0.000 0.777 81 P CB 0.380 32.080 31.700 -0.001 0.000 0.875 82 D N 0.536 120.936 120.400 0.000 0.000 2.443 82 D HA -0.004 4.636 4.640 -0.000 0.000 0.234 82 D C 0.074 176.371 176.300 -0.006 0.000 1.172 82 D CA 0.327 54.326 54.000 -0.001 0.000 0.878 82 D CB 0.475 41.272 40.800 -0.004 0.000 1.204 82 D HN 0.340 nan 8.370 nan 0.000 0.453 83 S N 0.654 116.350 115.700 -0.007 0.000 2.589 83 S HA 0.380 4.850 4.470 -0.000 0.000 0.265 83 S C -0.144 174.445 174.600 -0.018 0.000 1.342 83 S CA -0.793 57.398 58.200 -0.014 0.000 1.005 83 S CB 1.140 64.331 63.200 -0.015 0.000 0.909 83 S HN 0.240 nan 8.310 nan 0.000 0.555 84 V N 1.103 121.003 119.914 -0.023 0.000 2.569 84 V HA 0.713 4.833 4.120 -0.000 0.000 0.301 84 V C -0.215 175.859 176.094 -0.033 0.000 1.044 84 V CA -0.476 61.808 62.300 -0.026 0.000 0.874 84 V CB 1.350 33.160 31.823 -0.023 0.000 1.002 84 V HN 1.218 nan 8.190 nan 0.000 0.424 85 A N 2.700 125.498 122.820 -0.036 0.000 2.360 85 A HA 0.646 4.966 4.320 -0.000 0.000 0.309 85 A C 0.649 178.205 177.584 -0.048 0.000 1.311 85 A CA 0.196 52.206 52.037 -0.044 0.000 0.805 85 A CB 0.964 19.937 19.000 -0.045 0.000 1.144 85 A HN 0.945 nan 8.150 nan 0.000 0.486 86 T N -0.392 114.132 114.554 -0.050 0.000 2.990 86 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 86 T C 1.030 175.688 174.700 -0.070 0.000 1.041 86 T CA 0.578 62.647 62.100 -0.052 0.000 1.010 86 T CB -0.013 68.831 68.868 -0.040 0.000 1.003 86 T HN 0.922 nan 8.240 nan 0.000 0.499 87 G N 1.614 110.365 108.800 -0.082 0.000 2.544 87 G HA2 0.402 4.362 3.960 -0.000 0.000 0.242 87 G HA3 0.402 4.362 3.960 -0.000 0.000 0.242 87 G C -0.196 174.595 174.900 -0.182 0.000 1.247 87 G CA -0.423 44.604 45.100 -0.122 0.000 0.840 87 G HN 0.274 nan 8.290 nan 0.000 0.578 88 T N 2.194 116.581 114.554 -0.278 0.000 2.829 88 T HA 0.067 4.417 4.350 -0.000 0.000 0.293 88 T C 0.864 175.275 174.700 -0.481 0.000 0.970 88 T CA 0.446 62.328 62.100 -0.363 0.000 1.168 88 T CB 0.109 68.707 68.868 -0.449 0.000 0.911 88 T HN 0.673 nan 8.240 nan 0.000 0.535 89 N N 1.247 119.800 118.700 -0.247 0.000 2.741 89 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 89 N C -0.251 175.209 175.510 -0.084 0.000 1.112 89 N CA 0.887 53.861 53.050 -0.127 0.000 0.750 89 N CB -1.241 37.230 38.487 -0.027 0.000 1.119 89 N HN 0.533 nan 8.380 nan 0.000 0.561 90 S N -0.683 114.952 115.700 -0.109 0.000 2.646 90 S HA 0.674 5.144 4.470 -0.000 0.000 0.276 90 S C 0.319 174.896 174.600 -0.038 0.000 1.222 90 S CA -0.619 57.544 58.200 -0.062 0.000 1.014 90 S CB 2.370 65.522 63.200 -0.081 0.000 0.991 90 S HN 0.041 nan 8.310 nan 0.000 0.533 91 V N 1.410 121.309 119.914 -0.025 0.000 2.588 91 V HA 0.783 4.903 4.120 -0.000 0.000 0.304 91 V C -0.363 175.704 176.094 -0.044 0.000 1.042 91 V CA -0.657 61.630 62.300 -0.022 0.000 0.877 91 V CB 1.389 33.217 31.823 0.009 0.000 0.996 91 V HN 0.962 nan 8.190 nan 0.000 0.425 92 A N 6.218 129.013 122.820 -0.041 0.000 2.353 92 A HA 0.921 5.241 4.320 -0.000 0.000 0.299 92 A C -1.050 176.516 177.584 -0.030 0.000 1.089 92 A CA -0.387 51.622 52.037 -0.047 0.000 0.736 92 A CB 0.905 19.879 19.000 -0.043 0.000 1.195 92 A HN 0.754 nan 8.150 nan 0.000 0.447 93 I N 2.097 122.649 120.570 -0.030 0.000 2.466 93 I HA 0.682 4.852 4.170 -0.000 0.000 0.289 93 I C 0.474 176.591 176.117 -0.000 0.000 1.026 93 I CA -0.043 61.257 61.300 -0.001 0.000 1.078 93 I CB 2.121 40.135 38.000 0.024 0.000 1.249 93 I HN 1.198 nan 8.210 nan 0.000 0.429 94 G N 6.565 115.374 108.800 0.015 0.000 2.587 94 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 94 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 94 G C -3.233 171.672 174.900 0.008 0.000 1.236 94 G CA -1.242 43.868 45.100 0.017 0.000 0.820 94 G HN 0.379 nan 8.290 nan 0.000 0.645 95 P HA 0.168 nan 4.420 nan 0.000 0.268 95 P C 0.528 177.827 177.300 -0.001 0.000 1.204 95 P CA 0.423 63.528 63.100 0.007 0.000 0.768 95 P CB 0.426 32.133 31.700 0.011 0.000 0.842 96 N N -1.397 117.300 118.700 -0.004 0.000 2.778 96 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 96 N C 0.159 175.660 175.510 -0.015 0.000 1.069 96 N CA 1.401 54.446 53.050 -0.008 0.000 0.831 96 N CB -1.802 36.682 38.487 -0.006 0.000 1.142 96 N HN 0.668 nan 8.380 nan 0.000 0.573 97 A N 0.321 123.130 122.820 -0.018 0.000 2.440 97 A HA 0.520 4.840 4.320 -0.000 0.000 0.251 97 A C 0.446 178.011 177.584 -0.032 0.000 1.089 97 A CA 0.036 52.055 52.037 -0.030 0.000 0.779 97 A CB 0.885 19.863 19.000 -0.037 0.000 1.022 97 A HN 0.070 nan 8.150 nan 0.000 0.492 98 V N 1.796 121.688 119.914 -0.037 0.000 2.482 98 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 98 V C 0.187 176.255 176.094 -0.043 0.000 1.026 98 V CA -0.098 62.181 62.300 -0.035 0.000 0.856 98 V CB 1.431 33.238 31.823 -0.027 0.000 1.001 98 V HN 1.188 nan 8.190 nan 0.000 0.424 99 A N 3.944 126.736 122.820 -0.046 0.000 2.654 99 A HA 0.494 4.814 4.320 -0.000 0.000 0.345 99 A C 0.852 178.408 177.584 -0.046 0.000 1.368 99 A CA -0.522 51.485 52.037 -0.050 0.000 0.895 99 A CB -0.118 18.847 19.000 -0.058 0.000 1.143 99 A HN 0.840 nan 8.150 nan 0.000 0.490 100 N N 1.371 120.048 118.700 -0.038 0.000 2.325 100 N HA 0.003 4.743 4.740 -0.000 0.000 0.182 100 N C -0.005 175.483 175.510 -0.037 0.000 1.088 100 N CA 0.249 53.277 53.050 -0.037 0.000 0.879 100 N CB -0.135 38.336 38.487 -0.027 0.000 0.983 100 N HN 0.248 nan 8.380 nan 0.000 0.471 101 V N 2.261 122.158 119.914 -0.028 0.000 2.583 101 V HA 0.076 4.196 4.120 -0.000 0.000 0.287 101 V C 0.048 176.118 176.094 -0.039 0.000 1.051 101 V CA -0.634 61.656 62.300 -0.017 0.000 1.010 101 V CB 0.824 32.651 31.823 0.007 0.000 0.988 101 V HN 0.103 nan 8.190 nan 0.000 0.478 102 D N 2.894 123.262 120.400 -0.053 0.000 2.423 102 D HA 0.111 4.751 4.640 -0.000 0.000 0.238 102 D C 0.236 176.500 176.300 -0.060 0.000 1.142 102 D CA 0.380 54.271 54.000 -0.181 0.000 0.884 102 D CB 0.042 40.727 40.800 -0.191 0.000 1.199 102 D HN 0.593 nan 8.370 nan 0.000 0.438 103 Y N -1.135 119.174 120.300 0.016 0.000 3.491 103 Y HA -0.283 4.267 4.550 -0.000 0.000 0.215 103 Y C 0.413 176.335 175.900 0.037 0.000 1.219 103 Y CA 0.459 58.574 58.100 0.025 0.000 1.485 103 Y CB -2.042 36.433 38.460 0.026 0.000 1.450 103 Y HN 0.068 nan 8.280 nan 0.000 0.603 104 S N -1.343 114.411 115.700 0.090 0.000 2.709 104 S HA 0.910 5.380 4.470 -0.000 0.000 0.302 104 S C -0.271 174.346 174.600 0.030 0.000 1.127 104 S CA -0.711 57.534 58.200 0.075 0.000 0.905 104 S CB 2.856 66.080 63.200 0.039 0.000 1.151 104 S HN -0.004 nan 8.310 nan 0.000 0.510 105 V N 0.865 120.766 119.914 -0.021 0.000 2.709 105 V HA 0.826 4.946 4.120 -0.000 0.000 0.308 105 V C -0.652 175.285 176.094 -0.262 0.000 1.062 105 V CA -0.746 61.467 62.300 -0.144 0.000 0.901 105 V CB 1.508 33.203 31.823 -0.212 0.000 1.003 105 V HN 0.993 nan 8.190 nan 0.000 0.425 106 A N 5.298 127.991 122.820 -0.212 0.000 2.319 106 A HA 0.913 5.233 4.320 -0.000 0.000 0.310 106 A C -0.971 176.492 177.584 -0.201 0.000 1.152 106 A CA -0.459 51.456 52.037 -0.205 0.000 0.783 106 A CB 0.881 19.813 19.000 -0.114 0.000 1.184 106 A HN 0.969 nan 8.150 nan 0.000 0.474 107 I N 2.273 122.698 120.570 -0.242 0.000 2.512 107 I HA 0.699 4.869 4.170 -0.000 0.000 0.287 107 I C -0.107 175.955 176.117 -0.091 0.000 1.069 107 I CA 0.497 61.703 61.300 -0.157 0.000 1.056 107 I CB 1.761 39.654 38.000 -0.179 0.000 1.229 107 I HN 1.442 nan 8.210 nan 0.000 0.429 108 G N 3.922 112.698 108.800 -0.040 0.000 2.525 108 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.685 108 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.685 108 G C -0.746 174.144 174.900 -0.015 0.000 1.285 108 G CA -0.322 44.768 45.100 -0.017 0.000 0.849 108 G HN 0.834 nan 8.290 nan 0.000 0.653 109 S N 0.172 115.870 115.700 -0.003 0.000 2.596 109 S HA 0.473 4.943 4.470 -0.000 0.000 0.298 109 S C 1.871 176.467 174.600 -0.008 0.000 1.255 109 S CA 2.068 60.267 58.200 -0.002 0.000 1.083 109 S CB -0.171 63.032 63.200 0.005 0.000 0.837 109 S HN 2.670 nan 8.310 nan 0.000 0.499 110 G N 3.083 111.876 108.800 -0.011 0.000 2.162 110 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 110 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 110 G C 0.303 175.191 174.900 -0.020 0.000 0.976 110 G CA 0.167 45.260 45.100 -0.013 0.000 0.655 110 G HN 1.495 nan 8.290 nan 0.000 0.533 111 A N 0.218 123.020 122.820 -0.031 0.000 2.462 111 A HA 0.690 5.010 4.320 -0.000 0.000 0.243 111 A C 0.907 178.463 177.584 -0.045 0.000 1.076 111 A CA 1.456 53.466 52.037 -0.045 0.000 0.773 111 A CB 0.297 19.253 19.000 -0.073 0.000 1.010 111 A HN 1.863 nan 8.150 nan 0.000 0.493 112 T N -1.122 113.407 114.554 -0.042 0.000 2.907 112 T HA 0.820 5.170 4.350 -0.000 0.000 0.290 112 T C -0.308 174.369 174.700 -0.038 0.000 1.066 112 T CA -0.047 62.032 62.100 -0.035 0.000 1.012 112 T CB 1.596 70.451 68.868 -0.022 0.000 1.184 112 T HN 1.284 nan 8.240 nan 0.000 0.522 113 T N -0.970 113.566 114.554 -0.030 0.000 2.861 113 T HA 0.754 5.104 4.350 -0.000 0.000 0.287 113 T C -0.314 174.381 174.700 -0.008 0.000 1.003 113 T CA -0.687 61.401 62.100 -0.022 0.000 0.977 113 T CB 1.358 70.211 68.868 -0.025 0.000 0.996 113 T HN 1.147 nan 8.240 nan 0.000 0.448 114 S N 1.665 117.367 115.700 0.003 0.000 2.634 114 S HA 0.844 5.314 4.470 -0.000 0.000 0.296 114 S C 0.245 174.857 174.600 0.021 0.000 1.104 114 S CA -0.934 57.272 58.200 0.010 0.000 0.920 114 S CB 1.202 64.409 63.200 0.011 0.000 1.111 114 S HN 1.413 nan 8.310 nan 0.000 0.493 115 A N 1.020 123.855 122.820 0.024 0.000 2.561 115 A HA 0.541 4.861 4.320 -0.000 0.000 0.234 115 A C 0.873 178.480 177.584 0.039 0.000 1.055 115 A CA 0.090 52.148 52.037 0.034 0.000 0.756 115 A CB -0.940 18.079 19.000 0.032 0.000 0.986 115 A HN 1.705 nan 8.150 nan 0.000 0.505 116 A N 2.023 124.872 122.820 0.049 0.000 2.498 116 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 116 A C 0.089 177.701 177.584 0.046 0.000 1.068 116 A CA -0.053 52.014 52.037 0.051 0.000 0.766 116 A CB -0.020 19.016 19.000 0.059 0.000 1.003 116 A HN 1.227 nan 8.150 nan 0.000 0.497 117 V N 5.388 125.331 119.914 0.047 0.000 2.311 117 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 117 V C -2.137 173.990 176.094 0.055 0.000 1.022 117 V CA -1.256 61.072 62.300 0.047 0.000 0.830 117 V CB 0.943 32.794 31.823 0.046 0.000 1.012 117 V HN 0.829 nan 8.190 nan 0.000 0.452 118 P HA 0.213 nan 4.420 nan 0.000 0.267 118 P C -0.846 176.501 177.300 0.078 0.000 1.205 118 P CA 0.074 63.211 63.100 0.060 0.000 0.765 118 P CB 0.643 32.370 31.700 0.047 0.000 0.828 119 V N 2.585 122.567 119.914 0.114 0.000 2.447 119 V HA 0.467 4.587 4.120 -0.000 0.000 0.292 119 V C 0.689 176.927 176.094 0.240 0.000 1.021 119 V CA -0.248 62.159 62.300 0.177 0.000 0.850 119 V CB 1.254 33.212 31.823 0.224 0.000 1.005 119 V HN 0.661 nan 8.190 nan 0.000 0.426 120 A N 3.758 126.645 122.820 0.112 0.000 2.167 120 A HA 0.622 4.942 4.320 -0.000 0.000 0.208 120 A C 0.838 178.177 177.584 -0.408 0.000 1.198 120 A CA 0.777 52.809 52.037 -0.009 0.000 0.863 120 A CB 0.322 19.301 19.000 -0.034 0.000 0.904 120 A HN 1.033 nan 8.150 nan 0.000 0.484 121 S N -2.516 112.939 115.700 -0.408 0.000 2.615 121 S HA 0.812 5.282 4.470 -0.000 0.000 0.269 121 S C -0.710 173.797 174.600 -0.155 0.000 1.161 121 S CA -0.099 57.700 58.200 -0.669 0.000 0.817 121 S CB 1.264 64.247 63.200 -0.361 0.000 1.131 121 S HN 1.606 nan 8.310 nan 0.000 0.467 122 A N 0.646 123.468 122.820 0.003 0.000 2.587 122 A HA 0.918 5.238 4.320 -0.000 0.000 0.293 122 A C -0.463 177.241 177.584 0.200 0.000 1.087 122 A CA -0.697 51.467 52.037 0.212 0.000 0.692 122 A CB 1.482 20.721 19.000 0.399 0.000 1.291 122 A HN 0.936 nan 8.150 nan 0.000 0.407 130 G N 0.033 108.757 108.800 -0.126 0.000 3.015 130 G HA2 0.598 4.558 3.960 -0.000 0.000 0.281 130 G HA3 0.598 4.558 3.960 -0.000 0.000 0.281 130 G C 0.412 175.166 174.900 -0.243 0.000 1.386 130 G CA -0.630 44.251 45.100 -0.364 0.000 0.959 130 G HN 1.597 nan 8.290 nan 0.000 0.522 131 G N -1.160 107.519 108.800 -0.202 0.000 2.272 131 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.280 131 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.280 131 G C -0.076 174.903 174.900 0.132 0.000 1.067 131 G CA 0.029 45.114 45.100 -0.026 0.000 0.902 131 G HN 0.591 nan 8.290 nan 0.000 0.500 132 F N 0.678 120.647 119.950 0.032 0.000 2.443 132 F HA 0.629 5.156 4.527 -0.000 0.000 0.353 132 F C 1.028 176.836 175.800 0.013 0.000 1.101 132 F CA -1.054 56.959 58.000 0.022 0.000 1.226 132 F CB 0.657 39.671 39.000 0.024 0.000 1.140 132 F HN 0.431 nan 8.300 nan 0.000 0.557 133 A N 1.797 124.738 122.820 0.201 0.000 2.386 133 A HA 0.507 4.827 4.320 -0.000 0.000 0.248 133 A C 1.026 178.661 177.584 0.085 0.000 1.082 133 A CA 0.065 52.163 52.037 0.102 0.000 0.789 133 A CB -0.379 18.654 19.000 0.055 0.000 1.025 133 A HN 1.648 nan 8.150 nan 0.000 0.490 134 G N 0.620 109.454 108.800 0.057 0.000 2.272 134 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.280 134 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.280 134 G C 0.751 175.691 174.900 0.066 0.000 1.067 134 G CA 1.053 46.179 45.100 0.043 0.000 0.902 134 G HN 2.038 nan 8.290 nan 0.000 0.500 135 S N -1.972 113.776 115.700 0.081 0.000 2.562 135 S HA 0.544 5.014 4.470 -0.000 0.000 0.221 135 S C 1.251 175.888 174.600 0.061 0.000 0.975 135 S CA 1.086 59.342 58.200 0.094 0.000 0.918 135 S CB 0.689 63.945 63.200 0.093 0.000 0.772 135 S HN 1.910 nan 8.310 nan 0.000 0.531 136 A N 3.096 125.941 122.820 0.042 0.000 3.105 136 A HA 0.587 4.907 4.320 -0.000 0.000 0.336 136 A C -2.359 175.239 177.584 0.023 0.000 1.042 136 A CA -1.387 50.667 52.037 0.028 0.000 0.851 136 A CB 0.058 19.068 19.000 0.016 0.000 1.068 136 A HN 0.417 nan 8.150 nan 0.000 0.477 137 P HA 0.150 nan 4.420 nan 0.000 0.271 137 P C 0.807 178.124 177.300 0.028 0.000 1.216 137 P CA -0.275 62.845 63.100 0.034 0.000 0.776 137 P CB 1.205 32.934 31.700 0.047 0.000 0.881 138 I N 0.068 120.651 120.570 0.023 0.000 2.761 138 I HA 0.085 4.255 4.170 -0.000 0.000 0.261 138 I C 0.887 177.055 176.117 0.085 0.000 1.198 138 I CA 1.068 62.373 61.300 0.009 0.000 1.482 138 I CB -0.014 37.961 38.000 -0.040 0.000 1.100 138 I HN 0.679 nan 8.210 nan 0.000 0.445 139 G N -0.373 108.486 108.800 0.099 0.000 2.348 139 G HA2 0.369 4.329 3.960 -0.000 0.000 0.296 139 G HA3 0.369 4.329 3.960 -0.000 0.000 0.296 139 G C -1.371 173.595 174.900 0.109 0.000 1.258 139 G CA 0.057 45.230 45.100 0.122 0.000 0.868 139 G HN 0.126 nan 8.290 nan 0.000 0.488 140 V N -2.352 117.627 119.914 0.107 0.000 2.881 140 V HA 0.888 5.008 4.120 -0.000 0.000 0.316 140 V C -0.929 175.259 176.094 0.157 0.000 1.070 140 V CA -1.122 61.245 62.300 0.113 0.000 0.976 140 V CB 1.904 33.767 31.823 0.068 0.000 1.038 140 V HN 1.120 nan 8.190 nan 0.000 0.446 141 F N 2.828 122.793 119.950 0.025 0.000 2.430 141 F HA 0.679 5.206 4.527 -0.000 0.000 0.362 141 F C 0.177 175.987 175.800 0.017 0.000 1.103 141 F CA -0.175 57.838 58.000 0.022 0.000 1.045 141 F CB 1.267 40.278 39.000 0.019 0.000 1.276 141 F HN 0.769 nan 8.300 nan 0.000 0.444 142 S N 4.558 120.089 115.700 -0.281 0.000 2.442 142 S HA 0.429 4.899 4.470 -0.000 0.000 0.297 142 S C 0.442 174.899 174.600 -0.237 0.000 1.131 142 S CA -0.447 57.658 58.200 -0.158 0.000 1.092 142 S CB 1.207 64.343 63.200 -0.107 0.000 0.998 142 S HN 0.779 nan 8.310 nan 0.000 0.478 143 V N 2.715 122.582 119.914 -0.078 0.000 3.444 143 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 143 V C 0.789 176.866 176.094 -0.028 0.000 1.371 143 V CA 0.661 62.935 62.300 -0.044 0.000 1.141 143 V CB -0.713 31.146 31.823 0.061 0.000 1.037 143 V HN 0.946 nan 8.190 nan 0.000 0.433 144 G N -0.705 108.074 108.800 -0.035 0.000 2.435 144 G HA2 0.734 4.694 3.960 -0.000 0.000 0.228 144 G HA3 0.734 4.694 3.960 -0.000 0.000 0.228 144 G C -1.159 173.729 174.900 -0.021 0.000 1.198 144 G CA 0.156 45.243 45.100 -0.021 0.000 0.948 144 G HN 1.236 nan 8.290 nan 0.000 0.487 145 A N -0.699 122.115 122.820 -0.010 0.000 2.609 145 A HA 0.904 5.224 4.320 -0.000 0.000 0.291 145 A C -3.186 174.397 177.584 -0.001 0.000 1.096 145 A CA -1.181 50.851 52.037 -0.008 0.000 0.684 145 A CB 1.299 20.294 19.000 -0.009 0.000 1.282 145 A HN 0.435 nan 8.150 nan 0.000 0.412 146 P HA 0.283 nan 4.420 nan 0.000 0.261 146 P C 1.070 178.372 177.300 0.003 0.000 1.183 146 P CA 2.306 65.409 63.100 0.004 0.000 0.761 146 P CB 0.538 32.241 31.700 0.005 0.000 0.785 147 G N 2.891 111.694 108.800 0.005 0.000 2.212 147 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.266 147 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.266 147 G C 0.472 175.374 174.900 0.004 0.000 0.978 147 G CA 0.158 45.260 45.100 0.004 0.000 0.632 147 G HN 0.859 nan 8.290 nan 0.000 0.537 148 A N 0.045 122.866 122.820 0.003 0.000 3.176 148 A HA 0.688 5.008 4.320 -0.000 0.000 0.265 148 A C 0.092 177.678 177.584 0.003 0.000 0.936 148 A CA 0.124 52.162 52.037 0.002 0.000 1.033 148 A CB 0.429 19.429 19.000 -0.000 0.000 1.158 148 A HN 0.352 nan 8.150 nan 0.000 0.485 149 E N 0.624 120.828 120.200 0.006 0.000 2.374 149 E HA 0.458 4.808 4.350 -0.000 0.000 0.260 149 E C 0.141 176.747 176.600 0.010 0.000 1.101 149 E CA 0.175 56.580 56.400 0.009 0.000 0.907 149 E CB 0.671 30.378 29.700 0.011 0.000 1.014 149 E HN 0.467 nan 8.360 nan 0.000 0.427 150 R N 1.326 121.835 120.500 0.015 0.000 2.514 150 R HA 0.218 4.558 4.340 -0.000 0.000 0.301 150 R C -0.583 175.730 176.300 0.022 0.000 0.962 150 R CA -0.799 55.312 56.100 0.018 0.000 0.882 150 R CB 1.448 31.762 30.300 0.022 0.000 1.143 150 R HN 0.490 nan 8.270 nan 0.000 0.452 151 Q N 3.184 122.995 119.800 0.018 0.000 2.293 151 Q HA 0.187 4.527 4.340 -0.000 0.000 0.263 151 Q C -0.679 175.334 176.000 0.021 0.000 1.002 151 Q CA -0.077 55.736 55.803 0.016 0.000 0.910 151 Q CB 0.638 29.382 28.738 0.010 0.000 1.185 151 Q HN 0.501 nan 8.270 nan 0.000 0.401 152 I N 4.586 125.171 120.570 0.024 0.000 2.352 152 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 152 I C 0.351 176.476 176.117 0.014 0.000 1.036 152 I CA -0.252 61.065 61.300 0.028 0.000 1.336 152 I CB 0.946 38.967 38.000 0.036 0.000 1.407 152 I HN 0.662 nan 8.210 nan 0.000 0.497 153 T N 1.706 116.267 114.554 0.013 0.000 2.932 153 T HA 0.383 4.733 4.350 -0.000 0.000 0.289 153 T C 0.216 174.915 174.700 -0.000 0.000 1.039 153 T CA -0.810 61.292 62.100 0.004 0.000 1.024 153 T CB 1.650 70.521 68.868 0.004 0.000 1.090 153 T HN 0.642 nan 8.240 nan 0.000 0.496 154 N N -0.528 118.168 118.700 -0.006 0.000 2.758 154 N HA -0.119 4.621 4.740 -0.000 0.000 0.248 154 N C -0.584 174.918 175.510 -0.014 0.000 1.076 154 N CA 0.398 53.442 53.050 -0.010 0.000 0.696 154 N CB -1.578 36.904 38.487 -0.009 0.000 0.979 154 N HN 0.623 nan 8.380 nan 0.000 0.550 155 V N 0.590 120.495 119.914 -0.015 0.000 2.408 155 V HA 0.493 4.613 4.120 -0.000 0.000 0.267 155 V C 1.213 177.295 176.094 -0.021 0.000 1.047 155 V CA -0.618 61.670 62.300 -0.020 0.000 0.937 155 V CB 1.287 33.099 31.823 -0.020 0.000 0.999 155 V HN 0.409 nan 8.190 nan 0.000 0.472 156 A N 4.685 127.490 122.820 -0.024 0.000 2.425 156 A HA 0.651 4.971 4.320 -0.000 0.000 0.242 156 A C 0.895 178.466 177.584 -0.022 0.000 1.077 156 A CA 0.178 52.202 52.037 -0.022 0.000 0.781 156 A CB 0.213 19.199 19.000 -0.023 0.000 1.020 156 A HN 1.422 nan 8.150 nan 0.000 0.494 157 A N 1.412 124.221 122.820 -0.018 0.000 2.567 157 A HA 0.469 4.789 4.320 -0.000 0.000 0.240 157 A C 0.916 178.487 177.584 -0.021 0.000 1.053 157 A CA 0.513 52.540 52.037 -0.017 0.000 0.755 157 A CB -0.516 18.477 19.000 -0.012 0.000 0.978 157 A HN 1.703 nan 8.150 nan 0.000 0.507 158 G N 1.719 110.503 108.800 -0.025 0.000 2.451 158 G HA2 0.488 4.448 3.960 -0.000 0.000 0.303 158 G HA3 0.488 4.448 3.960 -0.000 0.000 0.303 158 G C 0.008 174.893 174.900 -0.025 0.000 1.166 158 G CA -0.913 44.170 45.100 -0.029 0.000 0.884 158 G HN 0.881 nan 8.290 nan 0.000 0.514 159 R N -0.069 120.416 120.500 -0.024 0.000 2.538 159 R HA 0.044 4.384 4.340 -0.000 0.000 0.282 159 R C -0.211 176.077 176.300 -0.022 0.000 1.009 159 R CA 0.095 56.184 56.100 -0.019 0.000 1.063 159 R CB 0.462 30.752 30.300 -0.016 0.000 0.945 159 R HN 0.188 nan 8.270 nan 0.000 0.414 160 I N 3.174 123.734 120.570 -0.017 0.000 2.347 160 I HA 0.172 4.342 4.170 -0.000 0.000 0.283 160 I C 0.018 176.130 176.117 -0.008 0.000 1.058 160 I CA 0.107 61.396 61.300 -0.019 0.000 1.202 160 I CB -0.106 37.883 38.000 -0.019 0.000 1.386 160 I HN 0.686 nan 8.210 nan 0.000 0.475 161 S N 3.235 118.932 115.700 -0.004 0.000 2.588 161 S HA 0.670 5.140 4.470 -0.000 0.000 0.269 161 S C 0.555 175.167 174.600 0.019 0.000 1.157 161 S CA -0.205 58.000 58.200 0.008 0.000 0.824 161 S CB 1.784 64.988 63.200 0.005 0.000 1.126 161 S HN 0.456 nan 8.310 nan 0.000 0.464 162 A N 0.802 123.641 122.820 0.032 0.000 2.019 162 A HA 0.321 4.641 4.320 -0.000 0.000 0.219 162 A C 2.084 179.697 177.584 0.048 0.000 1.164 162 A CA 1.779 53.848 52.037 0.053 0.000 0.644 162 A CB -1.322 17.711 19.000 0.054 0.000 0.805 162 A HN 1.606 nan 8.150 nan 0.000 0.449 163 A N -0.858 121.979 122.820 0.029 0.000 2.169 163 A HA 0.279 4.599 4.320 -0.000 0.000 0.212 163 A C 1.445 179.037 177.584 0.012 0.000 1.153 163 A CA 0.773 52.823 52.037 0.022 0.000 0.756 163 A CB -0.444 18.564 19.000 0.013 0.000 0.813 163 A HN 0.433 nan 8.150 nan 0.000 0.471 164 S N 0.824 116.527 115.700 0.005 0.000 2.510 164 S HA 0.267 4.737 4.470 -0.000 0.000 0.279 164 S C 1.059 175.648 174.600 -0.019 0.000 1.284 164 S CA 0.375 58.568 58.200 -0.011 0.000 1.059 164 S CB 0.291 63.480 63.200 -0.019 0.000 0.901 164 S HN 0.561 nan 8.310 nan 0.000 0.491 165 T N 1.050 115.591 114.554 -0.023 0.000 3.214 165 T HA 0.276 4.626 4.350 -0.000 0.000 0.264 165 T C -0.370 174.303 174.700 -0.045 0.000 1.012 165 T CA -0.696 61.384 62.100 -0.032 0.000 0.901 165 T CB -0.225 68.629 68.868 -0.023 0.000 1.070 165 T HN 0.447 nan 8.240 nan 0.000 0.561 166 D N 2.503 122.876 120.400 -0.045 0.000 2.341 166 D HA 0.540 5.180 4.640 -0.000 0.000 0.245 166 D C 0.465 176.731 176.300 -0.057 0.000 1.106 166 D CA -0.230 53.740 54.000 -0.050 0.000 0.905 166 D CB 1.186 41.961 40.800 -0.042 0.000 1.202 166 D HN 0.485 nan 8.370 nan 0.000 0.426 167 A N 1.186 123.970 122.820 -0.059 0.000 2.425 167 A HA 0.416 4.736 4.320 -0.000 0.000 0.242 167 A C 0.271 177.825 177.584 -0.049 0.000 1.077 167 A CA -0.484 51.519 52.037 -0.057 0.000 0.781 167 A CB 0.260 19.228 19.000 -0.053 0.000 1.020 167 A HN 0.425 nan 8.150 nan 0.000 0.494 168 V N 0.636 120.520 119.914 -0.050 0.000 2.630 168 V HA 0.690 4.810 4.120 -0.000 0.000 0.305 168 V C -0.198 175.878 176.094 -0.030 0.000 1.046 168 V CA -0.924 61.351 62.300 -0.041 0.000 0.934 168 V CB 1.445 33.239 31.823 -0.049 0.000 1.003 168 V HN 1.067 nan 8.190 nan 0.000 0.451 169 N N 2.543 121.231 118.700 -0.020 0.000 2.502 169 N HA 0.526 5.266 4.740 -0.000 0.000 0.280 169 N C 1.073 176.583 175.510 -0.001 0.000 1.223 169 N CA -0.144 52.899 53.050 -0.012 0.000 0.966 169 N CB 1.134 39.613 38.487 -0.013 0.000 1.203 169 N HN 0.758 nan 8.380 nan 0.000 0.565 170 G N -0.821 107.981 108.800 0.003 0.000 2.432 170 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 170 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 170 G C 1.288 176.219 174.900 0.050 0.000 1.135 170 G CA 1.048 46.161 45.100 0.021 0.000 0.767 170 G HN 0.630 nan 8.290 nan 0.000 0.550 171 S N -0.176 115.541 115.700 0.029 0.000 2.399 171 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 171 S C 2.383 177.040 174.600 0.094 0.000 1.022 171 S CA 1.691 59.922 58.200 0.052 0.000 0.983 171 S CB -0.204 63.001 63.200 0.009 0.000 0.803 171 S HN 0.591 nan 8.310 nan 0.000 0.480 172 Q N -0.176 119.654 119.800 0.050 0.000 2.096 172 Q HA 0.014 4.354 4.340 -0.000 0.000 0.197 172 Q C 2.161 178.178 176.000 0.029 0.000 0.964 172 Q CA 1.151 56.973 55.803 0.032 0.000 0.838 172 Q CB -0.278 28.461 28.738 0.002 0.000 0.906 172 Q HN 0.437 nan 8.270 nan 0.000 0.444 173 L N -0.068 121.173 121.223 0.031 0.000 2.083 173 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 173 L C 2.143 179.036 176.870 0.039 0.000 1.083 173 L CA 1.643 56.492 54.840 0.016 0.000 0.752 173 L CB -0.603 41.462 42.059 0.010 0.000 0.899 173 L HN 0.186 nan 8.230 nan 0.000 0.433 174 Y N 0.064 120.350 120.300 -0.023 0.000 2.128 174 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 174 Y C 2.401 178.291 175.900 -0.016 0.000 1.154 174 Y CA 2.011 60.100 58.100 -0.018 0.000 1.149 174 Y CB -0.537 37.915 38.460 -0.014 0.000 0.976 174 Y HN 0.243 nan 8.280 nan 0.000 0.505 175 A N -0.633 122.229 122.820 0.071 0.000 1.933 175 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 175 A C 2.238 179.775 177.584 -0.079 0.000 1.175 175 A CA 2.444 54.481 52.037 -0.001 0.000 0.628 175 A CB -1.523 17.510 19.000 0.054 0.000 0.814 175 A HN 0.609 nan 8.150 nan 0.000 0.444 176 T N -2.922 111.592 114.554 -0.065 0.000 3.035 176 T HA -0.013 4.337 4.350 -0.000 0.000 0.268 176 T C 0.994 175.636 174.700 -0.097 0.000 1.109 176 T CA 1.452 63.511 62.100 -0.069 0.000 1.119 176 T CB -0.467 68.368 68.868 -0.056 0.000 0.900 176 T HN 0.510 nan 8.240 nan 0.000 0.503 177 N N 0.451 119.061 118.700 -0.150 0.000 2.203 177 N HA 0.284 5.024 4.740 -0.000 0.000 0.207 177 N C -0.086 175.287 175.510 -0.228 0.000 1.130 177 N CA -0.234 52.718 53.050 -0.164 0.000 0.861 177 N CB 0.685 39.086 38.487 -0.143 0.000 1.005 177 N HN 0.194 nan 8.380 nan 0.000 0.507 178 S N 0.000 115.535 115.700 -0.275 0.000 2.498 178 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 178 S CA 0.000 58.041 58.200 -0.264 0.000 1.107 178 S CB 0.000 63.009 63.200 -0.318 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517