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 2qoy_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 Q N -0.407 119.398 119.800 0.009 0.000 2.683 2 Q HA 0.748 5.088 4.340 -0.000 0.000 0.302 2 Q C -1.133 174.871 176.000 0.008 0.000 1.042 2 Q CA -1.007 54.799 55.803 0.006 0.000 0.773 2 Q CB 2.127 30.865 28.738 -0.001 0.000 1.508 2 Q HN 0.704 nan 8.270 nan 0.000 0.459 3 K N -0.500 119.900 120.400 -0.000 0.000 7.415 3 K HA -0.109 4.211 4.320 -0.000 0.000 0.652 3 K C -1.229 175.361 176.600 -0.017 0.000 2.588 3 K CA 0.120 56.395 56.287 -0.019 0.000 1.948 3 K CB -0.567 31.915 32.500 -0.030 0.000 2.086 3 K HN 0.365 nan 8.250 nan 0.000 0.274 4 V N 3.501 123.394 119.914 -0.034 0.000 2.617 4 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 4 V C -0.011 176.106 176.094 0.038 0.000 1.048 4 V CA -0.478 61.826 62.300 0.007 0.000 0.964 4 V CB 1.402 33.218 31.823 -0.011 0.000 1.004 4 V HN 0.688 nan 8.190 nan 0.000 0.466 5 H N 8.328 127.406 119.070 0.014 0.000 3.217 5 H HA 0.105 4.661 4.556 -0.000 0.000 0.272 5 H C -1.419 173.931 175.328 0.036 0.000 0.929 5 H CA -0.386 55.696 56.048 0.057 0.000 1.425 5 H CB 1.132 30.967 29.762 0.122 0.000 1.505 5 H HN 0.591 nan 8.280 nan 0.000 0.542 6 P HA -0.221 nan 4.420 nan 0.000 0.212 6 P C 0.606 178.032 177.300 0.209 0.000 1.178 6 P CA 1.563 64.765 63.100 0.169 0.000 0.915 6 P CB 0.287 32.090 31.700 0.172 0.000 0.788 7 N N -0.564 118.345 118.700 0.348 0.000 2.588 7 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 7 N C 1.770 177.283 175.510 0.006 0.000 1.094 7 N CA 1.372 54.525 53.050 0.171 0.000 0.921 7 N CB -0.722 37.884 38.487 0.198 0.000 0.959 7 N HN 0.333 nan 8.380 nan 0.000 0.448 8 G N -0.542 108.273 108.800 0.024 0.000 2.709 8 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.208 8 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.208 8 G C 1.272 176.127 174.900 -0.075 0.000 1.129 8 G CA -0.163 44.876 45.100 -0.101 0.000 0.793 8 G HN 0.224 nan 8.290 nan 0.000 0.524 9 I N 0.613 121.174 120.570 -0.015 0.000 2.617 9 I HA 0.168 4.338 4.170 -0.000 0.000 0.256 9 I C 2.386 178.464 176.117 -0.066 0.000 1.167 9 I CA 0.437 61.713 61.300 -0.040 0.000 1.469 9 I CB -0.067 37.914 38.000 -0.031 0.000 1.098 9 I HN -0.105 nan 8.210 nan 0.000 0.436 10 R N 0.413 120.878 120.500 -0.059 0.000 2.056 10 R HA 0.057 4.397 4.340 -0.000 0.000 0.220 10 R C 1.983 178.196 176.300 -0.146 0.000 1.187 10 R CA 1.284 57.343 56.100 -0.070 0.000 0.932 10 R CB -1.235 29.047 30.300 -0.030 0.000 0.821 10 R HN 0.307 nan 8.270 nan 0.000 0.449 11 L N -1.057 120.033 121.223 -0.222 0.000 3.547 11 L HA -0.400 3.940 4.340 -0.000 0.000 0.055 11 L C 2.206 178.854 176.870 -0.371 0.000 4.230 11 L CA 1.955 56.533 54.840 -0.436 0.000 0.848 11 L CB -2.028 39.627 42.059 -0.673 0.000 3.418 11 L HN 0.548 nan 8.230 nan 0.000 0.681 12 G N 0.621 109.225 108.800 -0.327 0.000 2.661 12 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.224 12 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.224 12 G C 0.586 175.458 174.900 -0.047 0.000 1.114 12 G CA 1.831 46.850 45.100 -0.135 0.000 0.751 12 G HN 0.580 nan 8.290 nan 0.000 0.609 13 I N -4.111 116.425 120.570 -0.057 0.000 3.191 13 I HA 0.496 4.666 4.170 -0.000 0.000 0.313 13 I C 1.318 177.426 176.117 -0.014 0.000 1.193 13 I CA -0.294 60.998 61.300 -0.013 0.000 0.968 13 I CB 1.180 39.181 38.000 0.002 0.000 1.262 13 I HN 1.016 nan 8.210 nan 0.000 0.456 14 V N -1.095 118.825 119.914 0.011 0.000 1.811 14 V HA -0.291 3.829 4.120 -0.000 0.000 0.070 14 V C -0.154 175.951 176.094 0.018 0.000 0.464 14 V CA 2.503 64.817 62.300 0.023 0.000 1.436 14 V CB -2.338 29.507 31.823 0.037 0.000 1.695 14 V HN 1.149 nan 8.190 nan 0.000 0.836 15 K N 1.280 121.675 120.400 -0.008 0.000 2.535 15 K HA 0.725 5.045 4.320 -0.000 0.000 0.250 15 K C -2.712 173.866 176.600 -0.036 0.000 0.948 15 K CA -1.502 54.773 56.287 -0.021 0.000 0.796 15 K CB 2.564 35.038 32.500 -0.044 0.000 1.216 15 K HN 0.388 nan 8.250 nan 0.000 0.432 16 P HA 0.099 nan 4.420 nan 0.000 0.277 16 P C 0.059 177.399 177.300 0.067 0.000 1.240 16 P CA -0.549 62.591 63.100 0.067 0.000 0.798 16 P CB 0.753 32.500 31.700 0.079 0.000 0.979 17 W N 1.936 123.252 121.300 0.027 0.000 1.585 17 W HA -0.007 4.653 4.660 0.000 0.000 0.446 17 W C 0.992 177.537 176.519 0.043 0.000 2.043 17 W CA 0.621 57.981 57.345 0.025 0.000 2.247 17 W CB -0.207 29.262 29.460 0.015 0.000 1.713 17 W HN 0.415 nan 8.180 nan 0.000 0.846 18 N N -1.574 117.410 118.700 0.474 0.000 1.899 18 N HA 0.030 4.770 4.740 -0.000 0.000 0.223 18 N C -1.374 174.325 175.510 0.315 0.000 1.411 18 N CA 0.127 53.360 53.050 0.304 0.000 0.737 18 N CB 0.431 39.053 38.487 0.226 0.000 1.100 18 N HN 0.060 nan 8.380 nan 0.000 0.527 19 S N -0.228 115.659 115.700 0.313 0.000 2.855 19 S HA 0.034 4.504 4.470 -0.000 0.000 0.140 19 S C -0.943 173.655 174.600 -0.002 0.000 1.025 19 S CA -0.548 57.854 58.200 0.337 0.000 1.053 19 S CB 0.222 63.742 63.200 0.532 0.000 1.695 19 S HN 0.148 nan 8.310 nan 0.000 0.502 20 T N 4.217 118.776 114.554 0.008 0.000 2.775 20 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 20 T C -0.511 174.178 174.700 -0.018 0.000 0.909 20 T CA -0.024 61.942 62.100 -0.222 0.000 1.081 20 T CB -0.288 68.514 68.868 -0.110 0.000 0.891 20 T HN 0.607 nan 8.240 nan 0.000 0.544 21 W N 3.997 125.193 121.300 -0.174 0.000 3.571 21 W HA 0.419 5.079 4.660 -0.000 0.000 0.294 21 W C -1.736 174.688 176.519 -0.159 0.000 1.257 21 W CA -2.174 55.100 57.345 -0.119 0.000 1.206 21 W CB 0.098 29.496 29.460 -0.103 0.000 1.325 21 W HN 0.423 nan 8.180 nan 0.000 0.546 22 F N 2.801 122.754 119.950 0.006 0.000 2.440 22 F HA 0.588 5.115 4.527 -0.000 0.000 0.323 22 F C 0.043 175.812 175.800 -0.051 0.000 1.192 22 F CA 0.902 58.831 58.000 -0.118 0.000 1.252 22 F CB 0.973 39.936 39.000 -0.062 0.000 1.214 22 F HN 0.598 nan 8.300 nan 0.000 0.578 23 A N 3.070 125.087 122.820 -1.339 0.000 2.588 23 A HA 0.580 4.900 4.320 -0.000 0.000 0.290 23 A C -1.665 175.314 177.584 -1.008 0.000 1.136 23 A CA -0.858 50.620 52.037 -0.930 0.000 0.681 23 A CB 1.355 19.519 19.000 -1.393 0.000 1.282 23 A HN 0.643 nan 8.150 nan 0.000 0.421 24 N N 0.111 118.601 118.700 -0.350 0.000 2.750 24 N HA 0.443 5.183 4.740 -0.000 0.000 0.253 24 N C 0.486 176.025 175.510 0.049 0.000 1.408 24 N CA 0.856 53.837 53.050 -0.115 0.000 0.780 24 N CB 0.689 39.197 38.487 0.036 0.000 1.191 24 N HN 0.705 nan 8.380 nan 0.000 0.511 25 T N 0.297 114.930 114.554 0.131 0.000 12.429 25 T HA -0.479 3.871 4.350 -0.000 0.000 0.419 25 T C 1.641 176.429 174.700 0.147 0.000 1.441 25 T CA 2.598 64.789 62.100 0.152 0.000 2.381 25 T CB -0.974 67.939 68.868 0.075 0.000 2.847 25 T HN 0.705 nan 8.240 nan 0.000 0.806 26 K N 2.491 122.948 120.400 0.095 0.000 1.998 26 K HA -0.300 4.020 4.320 -0.000 0.000 0.228 26 K C 1.951 178.613 176.600 0.103 0.000 1.053 26 K CA 2.546 58.881 56.287 0.080 0.000 0.988 26 K CB -0.630 31.906 32.500 0.060 0.000 0.735 26 K HN 0.672 nan 8.250 nan 0.000 0.448 27 E N 0.638 120.901 120.200 0.104 0.000 2.274 27 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 27 E C 1.983 178.701 176.600 0.196 0.000 0.996 27 E CA 0.877 57.342 56.400 0.108 0.000 0.840 27 E CB -0.855 28.883 29.700 0.063 0.000 0.772 27 E HN 0.519 nan 8.360 nan 0.000 0.491 28 F N 1.702 121.682 119.950 0.049 0.000 2.085 28 F HA -0.361 4.166 4.527 -0.000 0.000 0.299 28 F C 2.327 178.191 175.800 0.107 0.000 1.096 28 F CA 1.376 59.435 58.000 0.099 0.000 1.227 28 F CB -0.161 38.850 39.000 0.018 0.000 0.983 28 F HN 0.215 nan 8.300 nan 0.000 0.482 29 A N -0.178 122.807 122.820 0.275 0.000 1.917 29 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 29 A C 1.620 179.296 177.584 0.154 0.000 1.182 29 A CA 2.495 54.608 52.037 0.126 0.000 0.633 29 A CB -1.111 17.920 19.000 0.053 0.000 0.819 29 A HN 0.544 nan 8.150 nan 0.000 0.448 30 D N -0.966 119.522 120.400 0.148 0.000 2.162 30 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 30 D C 1.710 178.078 176.300 0.114 0.000 0.967 30 D CA 0.996 55.061 54.000 0.108 0.000 0.840 30 D CB -0.185 40.657 40.800 0.070 0.000 0.972 30 D HN 0.440 nan 8.370 nan 0.000 0.482 31 N N 0.061 118.846 118.700 0.142 0.000 2.192 31 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 31 N C 1.565 177.144 175.510 0.114 0.000 1.013 31 N CA 0.628 53.693 53.050 0.025 0.000 0.863 31 N CB -0.111 38.353 38.487 -0.038 0.000 0.990 31 N HN 0.198 nan 8.380 nan 0.000 0.430 32 L N -0.028 121.402 121.223 0.346 0.000 2.056 32 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 32 L C 2.016 179.027 176.870 0.234 0.000 1.078 32 L CA 1.142 56.200 54.840 0.363 0.000 0.749 32 L CB -0.446 41.810 42.059 0.328 0.000 0.901 32 L HN 0.169 nan 8.230 nan 0.000 0.433 33 D N -0.447 120.061 120.400 0.181 0.000 2.092 33 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 33 D C 2.319 178.735 176.300 0.193 0.000 0.994 33 D CA 1.801 55.914 54.000 0.189 0.000 0.828 33 D CB -0.031 40.851 40.800 0.137 0.000 0.963 33 D HN 0.099 nan 8.370 nan 0.000 0.450 34 S N -0.557 115.202 115.700 0.098 0.000 2.365 34 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 34 S C 1.539 176.167 174.600 0.047 0.000 1.039 34 S CA 2.052 60.272 58.200 0.034 0.000 1.033 34 S CB -0.642 62.527 63.200 -0.052 0.000 0.887 34 S HN 0.277 nan 8.310 nan 0.000 0.447 35 D N -0.060 120.383 120.400 0.072 0.000 2.133 35 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 35 D C 1.483 177.894 176.300 0.184 0.000 0.997 35 D CA 1.290 55.357 54.000 0.111 0.000 0.840 35 D CB -0.388 40.532 40.800 0.200 0.000 0.947 35 D HN 0.481 nan 8.370 nan 0.000 0.452 36 F N 1.680 121.675 119.950 0.076 0.000 2.075 36 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 36 F C 1.889 177.732 175.800 0.072 0.000 1.113 36 F CA 1.421 59.467 58.000 0.076 0.000 1.218 36 F CB -0.277 38.768 39.000 0.075 0.000 0.984 36 F HN -0.193 nan 8.300 nan 0.000 0.472 37 K N 0.129 120.526 120.400 -0.006 0.000 2.059 37 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 37 K C 2.019 178.568 176.600 -0.086 0.000 1.050 37 K CA 2.477 58.708 56.287 -0.094 0.000 0.927 37 K CB -0.922 31.586 32.500 0.013 0.000 0.714 37 K HN 0.439 nan 8.250 nan 0.000 0.447 38 V N -0.995 118.893 119.914 -0.044 0.000 2.591 38 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 38 V C 2.088 178.169 176.094 -0.021 0.000 1.053 38 V CA 0.980 63.260 62.300 -0.034 0.000 1.068 38 V CB -0.492 31.312 31.823 -0.032 0.000 0.689 38 V HN 0.170 nan 8.190 nan 0.000 0.462 39 R N 1.075 121.560 120.500 -0.025 0.000 2.092 39 R HA -0.165 4.175 4.340 -0.000 0.000 0.226 39 R C 2.598 178.866 176.300 -0.053 0.000 1.140 39 R CA 2.333 58.431 56.100 -0.003 0.000 0.910 39 R CB -0.633 29.709 30.300 0.069 0.000 0.822 39 R HN 0.783 nan 8.270 nan 0.000 0.433 40 Q N -0.217 119.465 119.800 -0.196 0.000 2.014 40 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 40 Q C 1.967 177.896 176.000 -0.119 0.000 0.993 40 Q CA 1.962 57.636 55.803 -0.215 0.000 0.850 40 Q CB -1.024 27.418 28.738 -0.493 0.000 0.916 40 Q HN 0.335 nan 8.270 nan 0.000 0.417 41 Y N 1.042 121.220 120.300 -0.204 0.000 2.049 41 Y HA -0.208 4.342 4.550 -0.000 0.000 0.277 41 Y C 2.169 178.017 175.900 -0.086 0.000 1.143 41 Y CA 1.472 59.494 58.100 -0.129 0.000 1.115 41 Y CB -0.764 37.622 38.460 -0.123 0.000 0.975 41 Y HN 0.282 nan 8.280 nan 0.000 0.487 42 L N -0.635 120.683 121.223 0.159 0.000 2.189 42 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 42 L C 1.959 178.859 176.870 0.050 0.000 1.097 42 L CA 2.482 57.369 54.840 0.079 0.000 0.764 42 L CB -1.129 40.945 42.059 0.026 0.000 0.900 42 L HN 0.224 nan 8.230 nan 0.000 0.436 43 T N -0.714 113.857 114.554 0.029 0.000 2.851 43 T HA -0.146 4.204 4.350 -0.000 0.000 0.262 43 T C 1.825 176.525 174.700 0.000 0.000 1.043 43 T CA 1.468 63.575 62.100 0.012 0.000 1.140 43 T CB -0.075 68.795 68.868 0.002 0.000 0.872 43 T HN 0.422 nan 8.240 nan 0.000 0.446 44 K N 1.259 121.646 120.400 -0.022 0.000 2.097 44 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 44 K C 1.939 178.534 176.600 -0.007 0.000 1.050 44 K CA 1.324 57.581 56.287 -0.049 0.000 0.938 44 K CB -0.013 32.398 32.500 -0.147 0.000 0.718 44 K HN 0.367 nan 8.250 nan 0.000 0.442 45 E N 0.092 120.320 120.200 0.046 0.000 2.333 45 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 45 E C 0.219 176.837 176.600 0.030 0.000 1.007 45 E CA 0.414 56.852 56.400 0.063 0.000 0.845 45 E CB 0.210 29.972 29.700 0.104 0.000 0.766 45 E HN 0.189 nan 8.360 nan 0.000 0.507 46 L N 0.143 121.379 121.223 0.021 0.000 3.083 46 L HA 0.350 4.690 4.340 -0.000 0.000 0.286 46 L C 0.998 177.872 176.870 0.007 0.000 1.307 46 L CA -0.093 54.754 54.840 0.013 0.000 0.897 46 L CB -0.407 41.660 42.059 0.014 0.000 1.306 46 L HN -0.017 nan 8.230 nan 0.000 0.569 47 A N 1.902 124.722 122.820 0.001 0.000 1.873 47 A HA -0.173 4.147 4.320 -0.000 0.000 0.211 47 A C 1.707 179.291 177.584 0.000 0.000 1.218 47 A CA 1.520 53.555 52.037 -0.003 0.000 0.659 47 A CB -0.324 18.670 19.000 -0.010 0.000 0.853 47 A HN 0.497 nan 8.150 nan 0.000 0.466 48 K N 0.988 121.388 120.400 -0.001 0.000 3.077 48 K HA 0.298 4.618 4.320 -0.000 0.000 0.269 48 K C 0.781 177.382 176.600 0.002 0.000 0.973 48 K CA 0.923 57.210 56.287 -0.000 0.000 1.162 48 K CB -0.916 31.583 32.500 -0.002 0.000 1.079 48 K HN 0.388 nan 8.250 nan 0.000 0.456 49 A N 0.462 123.284 122.820 0.005 0.000 2.195 49 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 49 A C 0.155 177.744 177.584 0.010 0.000 1.165 49 A CA 0.059 52.100 52.037 0.007 0.000 0.806 49 A CB -0.092 18.913 19.000 0.008 0.000 0.847 49 A HN 0.451 nan 8.150 nan 0.000 0.482 50 S N -1.062 114.644 115.700 0.009 0.000 3.727 50 S HA -0.115 4.355 4.470 -0.000 0.000 0.444 50 S C -0.407 174.206 174.600 0.022 0.000 0.867 50 S CA 0.562 58.769 58.200 0.012 0.000 1.324 50 S CB -2.313 60.893 63.200 0.009 0.000 0.890 50 S HN 1.534 nan 8.310 nan 0.000 0.599 51 V N 1.808 121.738 119.914 0.026 0.000 2.540 51 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 51 V C 0.845 176.967 176.094 0.046 0.000 1.035 51 V CA 0.336 62.663 62.300 0.045 0.000 0.873 51 V CB 2.180 34.030 31.823 0.045 0.000 0.992 51 V HN 0.861 nan 8.190 nan 0.000 0.428 52 S N 7.313 123.052 115.700 0.065 0.000 2.400 52 S HA 0.370 4.840 4.470 -0.000 0.000 0.170 52 S C 1.092 175.727 174.600 0.058 0.000 0.917 52 S CA -0.156 58.067 58.200 0.039 0.000 1.028 52 S CB -0.170 63.038 63.200 0.014 0.000 0.810 52 S HN 0.763 nan 8.310 nan 0.000 0.504 53 R N 0.434 120.973 120.500 0.066 0.000 2.584 53 R HA 0.662 5.002 4.340 -0.000 0.000 0.253 53 R C -0.470 175.998 176.300 0.281 0.000 1.251 53 R CA 0.084 56.245 56.100 0.102 0.000 1.129 53 R CB 0.263 30.519 30.300 -0.072 0.000 1.239 53 R HN 0.633 nan 8.270 nan 0.000 0.595 54 I N 0.843 121.607 120.570 0.323 0.000 2.673 54 I HA 0.071 4.241 4.170 -0.000 0.000 0.257 54 I C -1.253 174.993 176.117 0.216 0.000 1.625 54 I CA -0.478 60.972 61.300 0.251 0.000 0.873 54 I CB 0.615 38.694 38.000 0.133 0.000 1.534 54 I HN 0.213 nan 8.210 nan 0.000 0.508 55 V N 5.527 125.611 119.914 0.283 0.000 3.061 55 V HA 0.129 4.249 4.120 -0.000 0.000 0.306 55 V C 0.461 176.648 176.094 0.154 0.000 1.118 55 V CA 0.583 63.023 62.300 0.233 0.000 1.231 55 V CB 0.981 32.965 31.823 0.268 0.000 0.956 55 V HN 0.474 nan 8.190 nan 0.000 0.499 56 I N 2.599 123.273 120.570 0.173 0.000 2.576 56 I HA 0.319 4.489 4.170 -0.000 0.000 0.279 56 I C -0.091 176.117 176.117 0.152 0.000 1.114 56 I CA -0.224 61.148 61.300 0.120 0.000 1.076 56 I CB 1.296 39.354 38.000 0.097 0.000 1.212 56 I HN 0.675 nan 8.210 nan 0.000 0.472 57 E N 5.458 125.720 120.200 0.102 0.000 2.312 57 E HA 0.600 4.950 4.350 -0.000 0.000 0.259 57 E C -0.472 176.134 176.600 0.010 0.000 1.122 57 E CA -0.933 55.540 56.400 0.121 0.000 0.922 57 E CB 1.311 31.065 29.700 0.091 0.000 1.109 57 E HN 0.390 nan 8.360 nan 0.000 0.442 58 R N 1.837 122.357 120.500 0.034 0.000 2.797 58 R HA 0.243 4.583 4.340 -0.000 0.000 0.274 58 R C -2.334 173.970 176.300 0.008 0.000 1.652 58 R CA -1.256 54.805 56.100 -0.065 0.000 1.175 58 R CB 1.210 31.348 30.300 -0.271 0.000 1.283 58 R HN 0.458 nan 8.270 nan 0.000 0.513 59 P HA 0.076 nan 4.420 nan 0.000 0.323 59 P C -0.255 177.045 177.300 -0.001 0.000 1.319 59 P CA -0.482 62.622 63.100 0.006 0.000 0.741 59 P CB 0.488 32.186 31.700 -0.003 0.000 1.545 60 A N -0.080 122.738 122.820 -0.003 0.000 2.898 60 A HA 0.032 4.352 4.320 -0.000 0.000 0.288 60 A C 0.330 177.905 177.584 -0.015 0.000 1.771 60 A CA 0.075 52.109 52.037 -0.005 0.000 1.383 60 A CB -1.729 17.267 19.000 -0.008 0.000 1.028 60 A HN 0.455 nan 8.150 nan 0.000 0.595 61 K N 0.423 120.810 120.400 -0.022 0.000 3.585 61 K HA -0.147 4.173 4.320 -0.000 0.000 0.275 61 K C -0.240 176.331 176.600 -0.047 0.000 1.026 61 K CA 0.958 57.222 56.287 -0.038 0.000 0.800 61 K CB -2.367 30.117 32.500 -0.027 0.000 1.401 61 K HN 1.027 nan 8.250 nan 0.000 0.453 62 S N -0.868 114.795 115.700 -0.062 0.000 2.661 62 S HA 0.751 5.221 4.470 -0.000 0.000 0.268 62 S C -0.422 174.128 174.600 -0.084 0.000 1.162 62 S CA -1.258 56.905 58.200 -0.062 0.000 0.817 62 S CB 1.824 64.998 63.200 -0.042 0.000 1.141 62 S HN 0.257 nan 8.310 nan 0.000 0.477 63 I N 0.127 120.652 120.570 -0.075 0.000 2.957 63 I HA 0.668 4.838 4.170 -0.000 0.000 0.310 63 I C 0.715 176.801 176.117 -0.052 0.000 1.063 63 I CA -0.926 60.324 61.300 -0.084 0.000 1.033 63 I CB 2.112 40.059 38.000 -0.089 0.000 1.230 63 I HN 0.701 nan 8.210 nan 0.000 0.447 64 R N 1.900 122.375 120.500 -0.042 0.000 2.207 64 R HA 0.474 4.814 4.340 -0.000 0.000 0.180 64 R C -0.689 175.598 176.300 -0.021 0.000 1.445 64 R CA 0.520 56.608 56.100 -0.020 0.000 1.217 64 R CB 0.116 30.418 30.300 0.003 0.000 1.135 64 R HN 0.421 nan 8.270 nan 0.000 0.481 65 V N 0.358 120.266 119.914 -0.010 0.000 3.576 65 V HA -0.140 3.980 4.120 -0.000 0.000 0.511 65 V C -1.142 174.930 176.094 -0.037 0.000 0.682 65 V CA 1.288 63.581 62.300 -0.012 0.000 2.064 65 V CB -1.056 30.753 31.823 -0.024 0.000 2.487 65 V HN 0.675 nan 8.190 nan 0.000 0.511 66 T N 4.247 118.760 114.554 -0.069 0.000 3.686 66 T HA 0.382 4.732 4.350 -0.000 0.000 0.248 66 T C -0.166 174.337 174.700 -0.328 0.000 1.090 66 T CA -0.475 61.511 62.100 -0.189 0.000 1.659 66 T CB -0.038 68.701 68.868 -0.215 0.000 0.780 66 T HN 0.694 nan 8.240 nan 0.000 0.632 67 I N 3.417 123.890 120.570 -0.161 0.000 3.076 67 I HA -0.089 4.081 4.170 -0.000 0.000 0.287 67 I C 0.658 176.692 176.117 -0.139 0.000 1.204 67 I CA 0.419 61.661 61.300 -0.096 0.000 1.370 67 I CB -0.166 37.811 38.000 -0.038 0.000 1.444 67 I HN 0.412 nan 8.210 nan 0.000 0.549 68 H N 5.169 124.253 119.070 0.024 0.000 3.089 68 H HA 0.178 4.734 4.556 -0.000 0.000 0.262 68 H C 0.405 175.742 175.328 0.015 0.000 1.160 68 H CA 0.091 56.151 56.048 0.021 0.000 1.482 68 H CB 0.695 30.473 29.762 0.026 0.000 1.511 68 H HN 0.546 nan 8.280 nan 0.000 0.483 69 T N 0.689 115.294 114.554 0.085 0.000 2.906 69 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 69 T C 0.775 175.500 174.700 0.043 0.000 1.061 69 T CA -0.127 62.006 62.100 0.055 0.000 1.000 69 T CB 1.449 70.333 68.868 0.027 0.000 1.103 69 T HN 0.528 nan 8.240 nan 0.000 0.486 70 A N 2.994 125.834 122.820 0.032 0.000 2.095 70 A HA 0.335 4.655 4.320 -0.000 0.000 0.212 70 A C 1.367 178.960 177.584 0.015 0.000 1.162 70 A CA 0.231 52.282 52.037 0.024 0.000 0.753 70 A CB 0.066 19.077 19.000 0.018 0.000 0.840 70 A HN 0.518 nan 8.150 nan 0.000 0.468 71 R N 0.851 121.359 120.500 0.013 0.000 2.396 71 R HA 0.234 4.574 4.340 -0.000 0.000 0.292 71 R C -2.444 173.860 176.300 0.006 0.000 1.240 71 R CA -1.968 54.136 56.100 0.008 0.000 1.270 71 R CB 0.706 31.009 30.300 0.006 0.000 1.108 71 R HN 0.202 nan 8.270 nan 0.000 0.573 72 P HA -0.025 nan 4.420 nan 0.000 0.230 72 P C 1.114 178.413 177.300 -0.001 0.000 1.158 72 P CA 0.654 63.754 63.100 0.001 0.000 0.769 72 P CB 0.360 32.060 31.700 -0.000 0.000 0.807 73 G N 1.692 110.492 108.800 -0.000 0.000 2.587 73 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 73 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 73 G C 1.360 176.259 174.900 -0.002 0.000 1.240 73 G CA 0.777 45.876 45.100 -0.001 0.000 0.794 73 G HN 0.286 nan 8.290 nan 0.000 0.580 74 I N 1.065 121.634 120.570 -0.001 0.000 3.010 74 I HA -0.044 4.126 4.170 -0.000 0.000 0.271 74 I C 2.026 178.142 176.117 -0.001 0.000 1.293 74 I CA 0.569 61.869 61.300 -0.001 0.000 1.452 74 I CB 0.214 38.214 38.000 0.001 0.000 1.082 74 I HN 0.014 nan 8.210 nan 0.000 0.484 75 V N 0.485 120.398 119.914 -0.002 0.000 3.608 75 V HA 0.030 4.150 4.120 -0.000 0.000 0.269 75 V C 1.717 177.807 176.094 -0.008 0.000 1.245 75 V CA 0.638 62.935 62.300 -0.005 0.000 1.138 75 V CB -0.223 31.597 31.823 -0.006 0.000 0.841 75 V HN 0.309 nan 8.190 nan 0.000 0.451 76 I N -0.975 119.591 120.570 -0.007 0.000 3.873 76 I HA 0.482 4.652 4.170 -0.000 0.000 0.284 76 I C 1.415 177.527 176.117 -0.007 0.000 1.186 76 I CA 1.243 62.538 61.300 -0.008 0.000 1.362 76 I CB -0.790 37.205 38.000 -0.008 0.000 1.432 76 I HN 0.364 nan 8.210 nan 0.000 0.454 77 G N 3.577 112.373 108.800 -0.005 0.000 2.562 77 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.250 77 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.250 77 G C 0.225 175.122 174.900 -0.005 0.000 1.269 77 G CA 0.130 45.227 45.100 -0.005 0.000 0.919 77 G HN 0.503 nan 8.290 nan 0.000 0.574 78 K N 0.844 121.240 120.400 -0.005 0.000 2.408 78 K HA 0.308 4.628 4.320 -0.000 0.000 0.231 78 K C 0.879 177.475 176.600 -0.006 0.000 1.261 78 K CA 0.598 56.882 56.287 -0.005 0.000 1.193 78 K CB 0.129 32.626 32.500 -0.005 0.000 1.431 78 K HN 0.621 nan 8.250 nan 0.000 0.243 79 K N -0.766 119.630 120.400 -0.007 0.000 3.495 79 K HA -0.206 4.114 4.320 -0.000 0.000 0.288 79 K C 1.002 177.597 176.600 -0.009 0.000 0.908 79 K CA 2.014 58.296 56.287 -0.008 0.000 1.231 79 K CB -1.593 30.903 32.500 -0.007 0.000 1.399 79 K HN 0.728 nan 8.250 nan 0.000 0.465 80 G N -0.217 108.577 108.800 -0.010 0.000 3.193 80 G HA2 0.030 3.990 3.960 -0.000 0.000 0.183 80 G HA3 0.030 3.990 3.960 -0.000 0.000 0.183 80 G C 0.802 175.695 174.900 -0.012 0.000 1.254 80 G CA 0.663 45.756 45.100 -0.011 0.000 0.898 80 G HN 0.155 nan 8.290 nan 0.000 0.816 81 E N 1.560 121.754 120.200 -0.010 0.000 2.169 81 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 81 E C 1.557 178.152 176.600 -0.009 0.000 1.016 81 E CA 2.236 58.630 56.400 -0.009 0.000 0.817 81 E CB 0.003 29.699 29.700 -0.007 0.000 0.736 81 E HN 0.497 nan 8.360 nan 0.000 0.462 82 D N -1.383 119.012 120.400 -0.009 0.000 2.468 82 D HA -0.008 4.632 4.640 -0.000 0.000 0.243 82 D C 2.016 178.308 176.300 -0.013 0.000 0.994 82 D CA 0.890 54.885 54.000 -0.009 0.000 0.932 82 D CB -0.263 40.533 40.800 -0.007 0.000 1.078 82 D HN 0.081 nan 8.370 nan 0.000 0.473 83 V N 2.586 122.492 119.914 -0.014 0.000 2.239 83 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 83 V C 2.451 178.532 176.094 -0.022 0.000 1.037 83 V CA 1.917 64.206 62.300 -0.018 0.000 1.012 83 V CB -0.592 31.221 31.823 -0.017 0.000 0.650 83 V HN 0.129 nan 8.190 nan 0.000 0.467 84 E N -0.290 119.898 120.200 -0.021 0.000 2.147 84 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 84 E C 2.151 178.734 176.600 -0.028 0.000 1.005 84 E CA 1.584 57.969 56.400 -0.024 0.000 0.810 84 E CB -0.464 29.223 29.700 -0.022 0.000 0.736 84 E HN 0.573 nan 8.360 nan 0.000 0.460 85 K N 0.282 120.667 120.400 -0.025 0.000 2.059 85 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 85 K C 2.244 178.821 176.600 -0.038 0.000 1.050 85 K CA 1.356 57.626 56.287 -0.028 0.000 0.927 85 K CB -0.124 32.364 32.500 -0.020 0.000 0.714 85 K HN 0.073 nan 8.250 nan 0.000 0.447 86 L N 0.055 121.257 121.223 -0.034 0.000 1.982 86 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 86 L C 2.695 179.536 176.870 -0.050 0.000 1.078 86 L CA 1.029 55.845 54.840 -0.041 0.000 0.749 86 L CB -0.862 41.179 42.059 -0.029 0.000 0.894 86 L HN 0.240 nan 8.230 nan 0.000 0.436 87 R N 1.023 121.498 120.500 -0.042 0.000 2.224 87 R HA -0.300 4.040 4.340 -0.000 0.000 0.255 87 R C 2.295 178.565 176.300 -0.050 0.000 1.130 87 R CA 2.295 58.369 56.100 -0.043 0.000 0.957 87 R CB -0.551 29.727 30.300 -0.036 0.000 0.907 87 R HN 0.260 nan 8.270 nan 0.000 0.446 88 K N 0.366 120.737 120.400 -0.050 0.000 2.001 88 K HA -0.132 4.188 4.320 -0.000 0.000 0.214 88 K C 2.141 178.700 176.600 -0.069 0.000 1.050 88 K CA 2.139 58.394 56.287 -0.054 0.000 0.934 88 K CB -0.607 31.863 32.500 -0.050 0.000 0.718 88 K HN 0.215 nan 8.250 nan 0.000 0.443 89 V N 1.364 121.227 119.914 -0.086 0.000 2.324 89 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 89 V C 2.653 178.682 176.094 -0.109 0.000 1.060 89 V CA 1.796 64.025 62.300 -0.119 0.000 1.042 89 V CB -0.723 31.000 31.823 -0.165 0.000 0.650 89 V HN 0.061 nan 8.190 nan 0.000 0.450 90 V N 0.946 120.807 119.914 -0.089 0.000 2.215 90 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 90 V C 2.817 178.866 176.094 -0.076 0.000 1.047 90 V CA 2.485 64.737 62.300 -0.079 0.000 0.999 90 V CB -1.640 30.145 31.823 -0.064 0.000 0.635 90 V HN 0.551 nan 8.190 nan 0.000 0.450 91 A N -0.088 122.692 122.820 -0.067 0.000 2.032 91 A HA -0.343 3.977 4.320 -0.000 0.000 0.221 91 A C 2.161 179.708 177.584 -0.062 0.000 1.165 91 A CA 2.207 54.207 52.037 -0.062 0.000 0.645 91 A CB -0.788 18.180 19.000 -0.052 0.000 0.807 91 A HN 0.775 nan 8.150 nan 0.000 0.453 92 D N 0.048 120.408 120.400 -0.068 0.000 2.077 92 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 92 D C 1.945 178.203 176.300 -0.069 0.000 0.986 92 D CA 1.524 55.483 54.000 -0.068 0.000 0.829 92 D CB -0.214 40.539 40.800 -0.078 0.000 0.983 92 D HN 0.478 nan 8.370 nan 0.000 0.453 93 I N 1.269 121.789 120.570 -0.083 0.000 2.151 93 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 93 I C 2.745 178.825 176.117 -0.060 0.000 1.080 93 I CA 1.482 62.736 61.300 -0.076 0.000 1.339 93 I CB -0.292 37.655 38.000 -0.089 0.000 1.039 93 I HN 0.076 nan 8.210 nan 0.000 0.409 94 A N -0.187 122.592 122.820 -0.068 0.000 1.898 94 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 94 A C 1.889 179.436 177.584 -0.062 0.000 1.183 94 A CA 1.287 53.281 52.037 -0.072 0.000 0.622 94 A CB -0.569 18.374 19.000 -0.095 0.000 0.824 94 A HN 0.596 nan 8.150 nan 0.000 0.444 95 G N -1.600 107.165 108.800 -0.058 0.000 2.141 95 G HA2 0.084 4.044 3.960 -0.000 0.000 0.195 95 G HA3 0.084 4.044 3.960 -0.000 0.000 0.195 95 G C 0.065 174.937 174.900 -0.048 0.000 1.012 95 G CA 0.430 45.501 45.100 -0.048 0.000 0.696 95 G HN 1.845 nan 8.290 nan 0.000 0.508 96 V N -3.886 115.995 119.914 -0.055 0.000 3.159 96 V HA 0.933 5.053 4.120 -0.000 0.000 0.308 96 V C -2.440 173.623 176.094 -0.050 0.000 1.190 96 V CA -2.377 59.892 62.300 -0.052 0.000 1.037 96 V CB 2.119 33.906 31.823 -0.061 0.000 1.060 96 V HN 0.147 nan 8.190 nan 0.000 0.437 97 P HA 0.246 nan 4.420 nan 0.000 0.259 97 P C -0.293 176.980 177.300 -0.044 0.000 1.211 97 P CA 0.784 63.861 63.100 -0.039 0.000 0.810 97 P CB 0.502 32.182 31.700 -0.032 0.000 0.815 98 A N 4.256 127.049 122.820 -0.046 0.000 2.288 98 A HA 0.484 4.804 4.320 -0.000 0.000 0.320 98 A C 0.301 177.861 177.584 -0.040 0.000 1.217 98 A CA -0.423 51.585 52.037 -0.049 0.000 0.840 98 A CB 0.921 19.887 19.000 -0.056 0.000 1.179 98 A HN 0.387 nan 8.150 nan 0.000 0.504 99 Q N 0.510 120.289 119.800 -0.036 0.000 2.997 99 Q HA 0.849 5.189 4.340 -0.000 0.000 0.195 99 Q C -0.278 175.702 176.000 -0.032 0.000 1.138 99 Q CA -0.257 55.528 55.803 -0.031 0.000 0.552 99 Q CB 0.741 29.464 28.738 -0.025 0.000 4.881 99 Q HN 0.798 nan 8.270 nan 0.000 0.330 100 I N -0.896 119.656 120.570 -0.030 0.000 2.608 100 I HA 0.256 4.426 4.170 -0.000 0.000 0.303 100 I C -2.214 173.881 176.117 -0.037 0.000 1.865 100 I CA -0.483 60.796 61.300 -0.035 0.000 0.936 100 I CB 1.701 39.679 38.000 -0.035 0.000 1.476 100 I HN 0.500 nan 8.210 nan 0.000 0.610 101 N N 5.556 124.226 118.700 -0.050 0.000 2.572 101 N HA 0.408 5.148 4.740 -0.000 0.000 0.287 101 N C -1.444 174.014 175.510 -0.086 0.000 1.136 101 N CA -0.365 52.651 53.050 -0.057 0.000 0.900 101 N CB 2.177 40.633 38.487 -0.053 0.000 1.484 101 N HN 0.346 nan 8.380 nan 0.000 0.526 102 I N 1.536 122.067 120.570 -0.066 0.000 2.372 102 I HA 0.198 4.368 4.170 -0.000 0.000 0.298 102 I C 0.961 177.031 176.117 -0.077 0.000 1.137 102 I CA -0.179 61.079 61.300 -0.070 0.000 1.314 102 I CB 0.045 38.023 38.000 -0.038 0.000 1.444 102 I HN 0.439 nan 8.210 nan 0.000 0.541 103 A N 7.038 129.768 122.820 -0.151 0.000 2.343 103 A HA 0.394 4.714 4.320 -0.000 0.000 0.305 103 A C 0.718 178.310 177.584 0.014 0.000 1.308 103 A CA -0.670 51.302 52.037 -0.108 0.000 0.949 103 A CB -0.154 18.640 19.000 -0.343 0.000 1.148 103 A HN 0.658 nan 8.150 nan 0.000 0.545 104 E N 1.896 122.118 120.200 0.036 0.000 2.410 104 E HA 0.293 4.643 4.350 -0.000 0.000 0.255 104 E C -0.486 176.165 176.600 0.084 0.000 1.194 104 E CA -0.220 56.209 56.400 0.049 0.000 0.955 104 E CB 0.667 30.385 29.700 0.030 0.000 0.988 104 E HN 0.776 nan 8.360 nan 0.000 0.461 105 V N -0.416 119.536 119.914 0.063 0.000 2.462 105 V HA 0.395 4.515 4.120 -0.000 0.000 0.288 105 V C 0.130 176.243 176.094 0.032 0.000 1.020 105 V CA -1.318 61.015 62.300 0.056 0.000 0.857 105 V CB 0.919 32.776 31.823 0.056 0.000 1.013 105 V HN 0.751 nan 8.190 nan 0.000 0.431 106 R N 3.007 123.522 120.500 0.026 0.000 2.484 106 R HA 0.206 4.546 4.340 -0.000 0.000 0.293 106 R C -0.083 176.223 176.300 0.009 0.000 1.023 106 R CA 0.061 56.170 56.100 0.015 0.000 1.037 106 R CB -0.273 30.035 30.300 0.013 0.000 0.951 106 R HN 0.891 nan 8.270 nan 0.000 0.418 107 K N 2.765 123.169 120.400 0.007 0.000 5.728 107 K HA -0.115 4.205 4.320 -0.000 0.000 0.427 107 K C -1.811 174.790 176.600 0.002 0.000 1.056 107 K CA 0.530 56.819 56.287 0.002 0.000 1.274 107 K CB -0.482 32.017 32.500 -0.001 0.000 1.831 107 K HN 0.578 nan 8.250 nan 0.000 0.384 108 P HA -0.164 nan 4.420 nan 0.000 0.225 108 P C 0.092 177.390 177.300 -0.003 0.000 1.148 108 P CA 1.146 64.248 63.100 0.002 0.000 0.779 108 P CB 0.268 31.971 31.700 0.004 0.000 0.780 109 E N -0.187 120.010 120.200 -0.004 0.000 2.482 109 E HA 0.046 4.396 4.350 -0.000 0.000 0.200 109 E C 0.973 177.570 176.600 -0.005 0.000 1.147 109 E CA 0.473 56.869 56.400 -0.007 0.000 0.912 109 E CB -0.668 29.027 29.700 -0.009 0.000 0.938 109 E HN 0.361 nan 8.360 nan 0.000 0.519 110 L N 0.303 121.524 121.223 -0.003 0.000 3.431 110 L HA 0.257 4.597 4.340 -0.000 0.000 0.316 110 L C -0.238 176.633 176.870 0.002 0.000 1.305 110 L CA -0.254 54.586 54.840 0.001 0.000 0.995 110 L CB 0.687 42.744 42.059 -0.004 0.000 1.411 110 L HN 0.050 nan 8.230 nan 0.000 0.610 111 D N 0.210 120.608 120.400 -0.004 0.000 2.787 111 D HA 0.411 5.051 4.640 -0.000 0.000 0.246 111 D C 0.561 176.848 176.300 -0.023 0.000 1.150 111 D CA 0.089 54.083 54.000 -0.010 0.000 0.864 111 D CB 2.743 43.535 40.800 -0.013 0.000 1.481 111 D HN 0.045 nan 8.370 nan 0.000 0.509 112 A N 4.933 127.734 122.820 -0.031 0.000 1.873 112 A HA -0.231 4.089 4.320 -0.000 0.000 0.211 112 A C 1.930 179.459 177.584 -0.091 0.000 1.218 112 A CA 2.141 54.133 52.037 -0.075 0.000 0.659 112 A CB -0.667 18.268 19.000 -0.108 0.000 0.853 112 A HN 0.704 nan 8.150 nan 0.000 0.466 113 K N -0.491 119.853 120.400 -0.094 0.000 2.067 113 K HA -0.253 4.067 4.320 -0.000 0.000 0.226 113 K C 1.772 178.340 176.600 -0.053 0.000 1.046 113 K CA 2.482 58.723 56.287 -0.076 0.000 0.967 113 K CB -1.019 31.456 32.500 -0.042 0.000 0.749 113 K HN 0.503 nan 8.250 nan 0.000 0.456 114 L N -0.564 120.639 121.223 -0.033 0.000 1.932 114 L HA -0.235 4.105 4.340 -0.000 0.000 0.217 114 L C 2.280 179.132 176.870 -0.029 0.000 1.077 114 L CA 1.794 56.621 54.840 -0.021 0.000 0.765 114 L CB -0.836 41.217 42.059 -0.010 0.000 0.888 114 L HN 0.067 nan 8.230 nan 0.000 0.433 115 V N 0.211 120.106 119.914 -0.032 0.000 2.636 115 V HA -0.345 3.775 4.120 -0.000 0.000 0.258 115 V C 2.549 178.616 176.094 -0.045 0.000 1.092 115 V CA 1.707 63.987 62.300 -0.034 0.000 1.110 115 V CB -1.345 30.459 31.823 -0.031 0.000 0.685 115 V HN 0.530 nan 8.190 nan 0.000 0.481 116 A N 0.337 123.119 122.820 -0.064 0.000 1.823 116 A HA -0.194 4.126 4.320 -0.000 0.000 0.214 116 A C 2.039 179.592 177.584 -0.053 0.000 1.225 116 A CA 1.698 53.687 52.037 -0.080 0.000 0.604 116 A CB -0.885 18.042 19.000 -0.123 0.000 0.878 116 A HN 0.458 nan 8.150 nan 0.000 0.450 117 D N 0.331 120.704 120.400 -0.044 0.000 2.157 117 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 117 D C 2.458 178.748 176.300 -0.017 0.000 1.004 117 D CA 2.148 56.133 54.000 -0.025 0.000 0.854 117 D CB -0.524 40.267 40.800 -0.016 0.000 0.936 117 D HN 0.568 nan 8.370 nan 0.000 0.446 118 S N 0.498 116.188 115.700 -0.018 0.000 2.359 118 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 118 S C 2.230 176.824 174.600 -0.010 0.000 1.039 118 S CA 0.916 59.108 58.200 -0.013 0.000 1.042 118 S CB -0.803 62.388 63.200 -0.015 0.000 0.915 118 S HN 0.360 nan 8.310 nan 0.000 0.439 119 I N 2.409 122.971 120.570 -0.013 0.000 2.567 119 I HA -0.171 3.999 4.170 -0.000 0.000 0.257 119 I C 2.770 178.892 176.117 0.010 0.000 1.184 119 I CA 1.639 62.937 61.300 -0.003 0.000 1.451 119 I CB -0.309 37.688 38.000 -0.005 0.000 1.089 119 I HN 0.693 nan 8.210 nan 0.000 0.441 120 T N -2.848 111.705 114.554 -0.001 0.000 2.852 120 T HA -0.078 4.272 4.350 -0.000 0.000 0.256 120 T C 2.033 176.738 174.700 0.008 0.000 1.038 120 T CA 1.295 63.397 62.100 0.003 0.000 1.141 120 T CB -0.381 68.481 68.868 -0.011 0.000 0.869 120 T HN 0.275 nan 8.240 nan 0.000 0.439 121 S N 1.939 117.642 115.700 0.005 0.000 2.359 121 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 121 S C 2.272 176.876 174.600 0.008 0.000 1.039 121 S CA 1.727 59.930 58.200 0.005 0.000 1.042 121 S CB -0.652 62.549 63.200 0.002 0.000 0.915 121 S HN 0.634 nan 8.310 nan 0.000 0.439 122 Q N 0.662 120.468 119.800 0.009 0.000 2.096 122 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 122 Q C 2.294 178.309 176.000 0.026 0.000 0.993 122 Q CA 1.400 57.212 55.803 0.014 0.000 0.862 122 Q CB -0.670 28.076 28.738 0.012 0.000 0.915 122 Q HN 0.524 nan 8.270 nan 0.000 0.416 123 L N 0.837 122.081 121.223 0.036 0.000 1.990 123 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 123 L C 2.421 179.302 176.870 0.019 0.000 1.072 123 L CA 1.274 56.144 54.840 0.050 0.000 0.755 123 L CB -0.749 41.340 42.059 0.051 0.000 0.889 123 L HN 0.209 nan 8.230 nan 0.000 0.432 124 E N 0.253 120.453 120.200 0.001 0.000 2.118 124 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 124 E C 2.112 178.706 176.600 -0.009 0.000 0.992 124 E CA 0.950 57.340 56.400 -0.016 0.000 0.804 124 E CB -0.374 29.321 29.700 -0.008 0.000 0.741 124 E HN 0.403 nan 8.360 nan 0.000 0.458 125 R N 0.725 121.227 120.500 0.002 0.000 2.369 125 R HA -0.070 4.270 4.340 -0.000 0.000 0.200 125 R C -0.067 176.239 176.300 0.011 0.000 1.046 125 R CA 0.152 56.255 56.100 0.004 0.000 1.057 125 R CB -0.109 30.195 30.300 0.006 0.000 0.888 125 R HN -0.001 nan 8.270 nan 0.000 0.474 126 R N -1.022 119.487 120.500 0.016 0.000 3.774 126 R HA -0.125 4.215 4.340 -0.000 0.000 0.320 126 R C -0.135 176.192 176.300 0.044 0.000 1.175 126 R CA 1.052 57.170 56.100 0.030 0.000 0.849 126 R CB -2.764 27.550 30.300 0.023 0.000 1.365 126 R HN 0.285 nan 8.270 nan 0.000 0.502 127 V N -1.304 118.638 119.914 0.046 0.000 2.644 127 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 127 V C 1.006 177.146 176.094 0.077 0.000 1.053 127 V CA -1.012 61.315 62.300 0.044 0.000 0.987 127 V CB 1.344 33.182 31.823 0.025 0.000 1.006 127 V HN 0.107 nan 8.190 nan 0.000 0.472 128 M N 5.881 125.514 119.600 0.055 0.000 2.303 128 M HA 0.231 4.711 4.480 -0.000 0.000 0.350 128 M C 0.617 176.929 176.300 0.019 0.000 1.518 128 M CA 0.162 55.501 55.300 0.065 0.000 1.070 128 M CB -0.919 31.665 32.600 -0.026 0.000 1.910 128 M HN 0.805 nan 8.290 nan 0.000 0.458 129 F N 2.136 122.114 119.950 0.046 0.000 2.087 129 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 129 F C 2.137 177.959 175.800 0.037 0.000 1.100 129 F CA 1.771 59.797 58.000 0.044 0.000 1.226 129 F CB -0.757 38.281 39.000 0.063 0.000 0.983 129 F HN 0.635 nan 8.300 nan 0.000 0.479 130 R N 0.447 120.059 120.500 -1.481 0.000 2.143 130 R HA -0.279 4.061 4.340 -0.000 0.000 0.239 130 R C 2.387 178.456 176.300 -0.384 0.000 1.126 130 R CA 2.477 57.986 56.100 -0.984 0.000 0.927 130 R CB -0.321 29.471 30.300 -0.846 0.000 0.860 130 R HN 0.223 nan 8.270 nan 0.000 0.433 131 R N 0.093 120.429 120.500 -0.274 0.000 2.122 131 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 131 R C 2.287 178.509 176.300 -0.129 0.000 1.129 131 R CA 2.146 58.154 56.100 -0.155 0.000 0.925 131 R CB -1.167 29.072 30.300 -0.101 0.000 0.850 131 R HN 0.490 nan 8.270 nan 0.000 0.431 132 A N 0.644 123.409 122.820 -0.092 0.000 1.896 132 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 132 A C 2.233 179.771 177.584 -0.075 0.000 1.206 132 A CA 2.412 54.415 52.037 -0.056 0.000 0.647 132 A CB -0.691 18.305 19.000 -0.008 0.000 0.828 132 A HN 0.310 nan 8.150 nan 0.000 0.455 133 M N -1.348 118.204 119.600 -0.079 0.000 2.200 133 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 133 M C 2.356 178.515 176.300 -0.236 0.000 1.074 133 M CA 2.364 57.607 55.300 -0.095 0.000 1.098 133 M CB -0.580 32.004 32.600 -0.026 0.000 1.268 133 M HN 0.419 nan 8.290 nan 0.000 0.432 134 K N 0.198 120.390 120.400 -0.347 0.000 2.089 134 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 134 K C 2.145 178.561 176.600 -0.308 0.000 1.048 134 K CA 1.899 57.872 56.287 -0.523 0.000 0.926 134 K CB -0.179 32.113 32.500 -0.347 0.000 0.714 134 K HN 0.207 nan 8.250 nan 0.000 0.448 135 R N 0.047 120.435 120.500 -0.187 0.000 2.070 135 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 135 R C 2.156 178.393 176.300 -0.105 0.000 1.137 135 R CA 1.572 57.600 56.100 -0.119 0.000 0.945 135 R CB -0.458 29.791 30.300 -0.084 0.000 0.845 135 R HN 0.247 nan 8.270 nan 0.000 0.430 136 A N 0.601 123.361 122.820 -0.100 0.000 1.986 136 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 136 A C 2.251 179.789 177.584 -0.077 0.000 1.171 136 A CA 1.866 53.859 52.037 -0.073 0.000 0.640 136 A CB -0.627 18.337 19.000 -0.060 0.000 0.811 136 A HN 0.274 nan 8.150 nan 0.000 0.451 137 V N -0.493 119.345 119.914 -0.127 0.000 2.220 137 V HA -0.368 3.752 4.120 -0.000 0.000 0.246 137 V C 2.611 178.669 176.094 -0.060 0.000 1.049 137 V CA 2.407 64.641 62.300 -0.110 0.000 1.003 137 V CB -1.241 30.451 31.823 -0.217 0.000 0.634 137 V HN 0.587 nan 8.190 nan 0.000 0.444 138 Q N 0.820 120.580 119.800 -0.067 0.000 2.062 138 Q HA -0.253 4.087 4.340 -0.000 0.000 0.209 138 Q C 1.979 177.965 176.000 -0.024 0.000 0.996 138 Q CA 2.511 58.293 55.803 -0.034 0.000 0.859 138 Q CB -0.833 27.884 28.738 -0.035 0.000 0.920 138 Q HN 0.785 nan 8.270 nan 0.000 0.415 139 N N -0.266 118.416 118.700 -0.031 0.000 2.111 139 N HA -0.304 4.436 4.740 -0.000 0.000 0.197 139 N C 1.552 177.054 175.510 -0.013 0.000 1.011 139 N CA 1.070 54.107 53.050 -0.022 0.000 0.880 139 N CB -0.270 38.202 38.487 -0.026 0.000 1.031 139 N HN 0.328 nan 8.380 nan 0.000 0.444 140 A N 0.974 123.788 122.820 -0.010 0.000 1.850 140 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 140 A C 2.166 179.752 177.584 0.005 0.000 1.208 140 A CA 0.903 52.940 52.037 0.001 0.000 0.609 140 A CB -0.205 18.802 19.000 0.012 0.000 0.860 140 A HN 0.045 nan 8.150 nan 0.000 0.448 141 M N -0.236 119.370 119.600 0.009 0.000 2.117 141 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 141 M C 2.191 178.494 176.300 0.006 0.000 1.065 141 M CA 1.753 57.061 55.300 0.014 0.000 1.114 141 M CB -1.334 31.279 32.600 0.022 0.000 1.361 141 M HN 0.605 nan 8.290 nan 0.000 0.408 142 R N 0.806 121.306 120.500 0.001 0.000 2.080 142 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 142 R C 1.259 177.557 176.300 -0.003 0.000 1.137 142 R CA 1.256 57.356 56.100 -0.001 0.000 0.943 142 R CB -0.337 29.960 30.300 -0.005 0.000 0.846 142 R HN 0.346 nan 8.270 nan 0.000 0.431 143 L N 1.228 122.448 121.223 -0.005 0.000 2.855 143 L HA 0.228 4.568 4.340 -0.000 0.000 0.245 143 L C 0.873 177.738 176.870 -0.008 0.000 1.276 143 L CA 0.220 55.056 54.840 -0.006 0.000 1.118 143 L CB -0.406 41.649 42.059 -0.007 0.000 1.444 143 L HN 0.707 nan 8.230 nan 0.000 0.440 144 G N 0.006 108.801 108.800 -0.008 0.000 2.516 144 G HA2 0.111 4.071 3.960 -0.000 0.000 0.220 144 G HA3 0.111 4.071 3.960 -0.000 0.000 0.220 144 G C -0.064 174.827 174.900 -0.016 0.000 1.165 144 G CA -0.272 44.819 45.100 -0.015 0.000 1.013 144 G HN 1.029 nan 8.290 nan 0.000 0.590 145 A N -2.015 120.785 122.820 -0.033 0.000 3.277 145 A HA 0.207 4.527 4.320 -0.000 0.000 0.654 145 A C 1.035 178.598 177.584 -0.035 0.000 0.495 145 A CA 1.976 53.989 52.037 -0.040 0.000 0.233 145 A CB -0.869 18.130 19.000 -0.002 0.000 3.774 145 A HN 1.667 nan 8.150 nan 0.000 0.535 146 K N 0.028 120.399 120.400 -0.048 0.000 2.367 146 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 146 K C 0.992 177.708 176.600 0.194 0.000 1.132 146 K CA 1.296 57.604 56.287 0.034 0.000 0.941 146 K CB 0.800 33.231 32.500 -0.115 0.000 1.052 146 K HN 1.560 nan 8.250 nan 0.000 0.507 147 G N 1.047 110.001 108.800 0.256 0.000 2.667 147 G HA2 0.647 4.607 3.960 -0.000 0.000 0.298 147 G HA3 0.647 4.607 3.960 -0.000 0.000 0.298 147 G C -1.666 173.347 174.900 0.190 0.000 1.377 147 G CA -0.443 44.804 45.100 0.244 0.000 0.964 147 G HN 0.069 nan 8.290 nan 0.000 0.493 148 I N 0.389 121.040 120.570 0.135 0.000 2.610 148 I HA 0.620 4.790 4.170 -0.000 0.000 0.289 148 I C -1.497 174.696 176.117 0.126 0.000 1.163 148 I CA -0.926 60.455 61.300 0.136 0.000 1.044 148 I CB 2.034 40.085 38.000 0.086 0.000 1.251 148 I HN 0.410 nan 8.210 nan 0.000 0.424 149 K N 7.442 127.980 120.400 0.231 0.000 2.572 149 K HA 0.554 4.874 4.320 -0.000 0.000 0.244 149 K C -1.806 175.042 176.600 0.414 0.000 0.965 149 K CA -0.523 55.920 56.287 0.261 0.000 0.943 149 K CB 1.654 34.311 32.500 0.263 0.000 1.154 149 K HN 0.484 nan 8.250 nan 0.000 0.447 150 V N 3.172 123.207 119.914 0.203 0.000 2.481 150 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 150 V C -0.306 175.944 176.094 0.259 0.000 1.042 150 V CA -0.548 61.852 62.300 0.168 0.000 0.928 150 V CB 1.529 33.396 31.823 0.073 0.000 0.986 150 V HN 0.760 nan 8.190 nan 0.000 0.462 151 E N 2.686 123.045 120.200 0.265 0.000 2.302 151 E HA 0.455 4.805 4.350 -0.000 0.000 0.263 151 E C -1.705 175.036 176.600 0.234 0.000 0.897 151 E CA -0.389 56.241 56.400 0.383 0.000 0.809 151 E CB 2.243 32.322 29.700 0.631 0.000 1.270 151 E HN 0.491 nan 8.360 nan 0.000 0.410 152 V N 3.500 123.554 119.914 0.233 0.000 2.465 152 V HA 0.153 4.273 4.120 -0.000 0.000 0.279 152 V C 1.062 177.221 176.094 0.107 0.000 1.045 152 V CA -0.293 62.095 62.300 0.148 0.000 0.938 152 V CB 1.183 33.106 31.823 0.167 0.000 0.986 152 V HN 0.842 nan 8.190 nan 0.000 0.467 153 S N 4.810 120.546 115.700 0.061 0.000 2.459 153 S HA 0.293 4.763 4.470 -0.000 0.000 0.231 153 S C 0.713 175.313 174.600 -0.001 0.000 1.353 153 S CA 0.220 58.442 58.200 0.036 0.000 0.988 153 S CB -0.179 63.031 63.200 0.018 0.000 0.860 153 S HN 1.049 nan 8.310 nan 0.000 0.494 154 G N -2.370 106.422 108.800 -0.014 0.000 2.568 154 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 154 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 154 G C -0.056 174.815 174.900 -0.048 0.000 1.347 154 G CA -0.860 44.214 45.100 -0.044 0.000 1.039 154 G HN 0.608 nan 8.290 nan 0.000 0.523 155 R N -2.232 118.215 120.500 -0.089 0.000 3.954 155 R HA -0.135 4.205 4.340 -0.000 0.000 0.422 155 R C 0.529 176.726 176.300 -0.172 0.000 1.091 155 R CA 0.315 56.335 56.100 -0.134 0.000 1.168 155 R CB -2.171 28.136 30.300 0.012 0.000 1.752 155 R HN 0.511 nan 8.270 nan 0.000 0.547 156 L N 0.418 121.521 121.223 -0.200 0.000 2.628 156 L HA -0.115 4.225 4.340 -0.000 0.000 0.292 156 L C 1.979 178.707 176.870 -0.236 0.000 1.250 156 L CA 1.706 56.348 54.840 -0.329 0.000 0.892 156 L CB 0.039 41.716 42.059 -0.635 0.000 1.138 156 L HN 0.589 nan 8.230 nan 0.000 0.502 157 G N 2.069 110.816 108.800 -0.089 0.000 2.623 157 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.241 157 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.241 157 G C 0.978 175.843 174.900 -0.059 0.000 1.114 157 G CA 0.451 45.564 45.100 0.022 0.000 0.682 157 G HN 1.759 nan 8.290 nan 0.000 0.524 158 G N -0.890 107.673 108.800 -0.396 0.000 2.159 158 G HA2 0.349 4.309 3.960 -0.000 0.000 0.170 158 G HA3 0.349 4.309 3.960 -0.000 0.000 0.170 158 G C 0.663 175.263 174.900 -0.500 0.000 1.007 158 G CA 0.968 45.488 45.100 -0.967 0.000 0.672 158 G HN 2.293 nan 8.290 nan 0.000 0.507 159 A N 0.158 122.800 122.820 -0.297 0.000 2.507 159 A HA 0.556 4.876 4.320 -0.000 0.000 0.235 159 A C 1.253 178.728 177.584 -0.181 0.000 1.070 159 A CA 1.293 53.222 52.037 -0.181 0.000 0.768 159 A CB 0.222 19.148 19.000 -0.125 0.000 1.011 159 A HN 0.790 nan 8.150 nan 0.000 0.502 160 E N -0.056 120.072 120.200 -0.120 0.000 2.331 160 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 160 E C -0.455 176.093 176.600 -0.086 0.000 1.008 160 E CA 0.900 57.243 56.400 -0.095 0.000 0.843 160 E CB -0.272 29.392 29.700 -0.060 0.000 0.761 160 E HN 0.583 nan 8.360 nan 0.000 0.507 161 I N 0.800 121.316 120.570 -0.090 0.000 2.382 161 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 161 I C 0.199 176.259 176.117 -0.094 0.000 1.007 161 I CA -0.592 60.663 61.300 -0.076 0.000 1.142 161 I CB 1.430 39.395 38.000 -0.058 0.000 1.289 161 I HN -0.057 nan 8.210 nan 0.000 0.453 162 A N 6.463 129.229 122.820 -0.090 0.000 2.407 162 A HA 0.782 5.102 4.320 -0.000 0.000 0.257 162 A C 0.354 177.887 177.584 -0.086 0.000 1.131 162 A CA 0.038 52.017 52.037 -0.096 0.000 0.803 162 A CB 0.276 19.235 19.000 -0.069 0.000 1.083 162 A HN 0.886 nan 8.150 nan 0.000 0.512 163 R N -1.814 118.633 120.500 -0.088 0.000 3.737 163 R HA 0.384 4.724 4.340 -0.000 0.000 0.240 163 R C -1.426 174.832 176.300 -0.071 0.000 1.044 163 R CA -0.401 55.653 56.100 -0.078 0.000 1.164 163 R CB -0.162 30.088 30.300 -0.083 0.000 1.244 163 R HN 0.446 nan 8.270 nan 0.000 0.537 164 T N 2.174 116.705 114.554 -0.038 0.000 2.817 164 T HA 0.178 4.528 4.350 -0.000 0.000 0.293 164 T C 0.099 174.829 174.700 0.051 0.000 0.964 164 T CA -0.189 61.916 62.100 0.009 0.000 1.085 164 T CB 1.373 70.254 68.868 0.021 0.000 0.921 164 T HN 0.551 nan 8.240 nan 0.000 0.502 165 E N 1.584 121.864 120.200 0.133 0.000 4.126 165 E HA 0.476 4.826 4.350 -0.000 0.000 0.314 165 E C 0.004 176.879 176.600 0.459 0.000 1.438 165 E CA -0.321 56.238 56.400 0.265 0.000 1.682 165 E CB 0.646 30.557 29.700 0.351 0.000 1.454 165 E HN 0.739 nan 8.360 nan 0.000 0.810 166 W N -1.720 119.704 121.300 0.207 0.000 4.478 166 W HA 0.179 4.839 4.660 -0.000 0.000 0.444 166 W C -0.756 175.938 176.519 0.291 0.000 3.462 166 W CA -0.194 57.268 57.345 0.196 0.000 1.138 166 W CB 0.120 29.650 29.460 0.118 0.000 2.115 166 W HN 0.336 nan 8.180 nan 0.000 0.354 167 Y N 2.755 123.054 120.300 -0.002 0.000 2.531 167 Y HA -0.227 4.323 4.550 -0.000 0.000 0.024 167 Y C -0.237 175.448 175.900 -0.357 0.000 1.726 167 Y CA 1.360 59.366 58.100 -0.158 0.000 1.401 167 Y CB 0.079 38.542 38.460 0.005 0.000 2.048 167 Y HN 0.358 nan 8.280 nan 0.000 0.258 168 R N 4.271 124.820 120.500 0.081 0.000 3.776 168 R HA 0.163 4.503 4.340 -0.000 0.000 0.314 168 R C -1.555 174.737 176.300 -0.013 0.000 0.920 168 R CA -0.245 55.827 56.100 -0.046 0.000 1.117 168 R CB 0.653 30.727 30.300 -0.375 0.000 1.365 168 R HN 0.765 nan 8.270 nan 0.000 0.437 169 E N 1.236 121.493 120.200 0.096 0.000 2.849 169 E HA 0.617 4.967 4.350 -0.000 0.000 0.257 169 E C 0.800 177.422 176.600 0.037 0.000 1.306 169 E CA 0.005 56.445 56.400 0.067 0.000 1.058 169 E CB 0.513 30.284 29.700 0.118 0.000 1.249 169 E HN 0.763 nan 8.360 nan 0.000 0.638 170 G N 0.709 109.534 108.800 0.041 0.000 2.574 170 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.286 170 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.286 170 G C -0.710 174.210 174.900 0.034 0.000 1.212 170 G CA 0.444 45.577 45.100 0.055 0.000 0.979 170 G HN 0.614 nan 8.290 nan 0.000 0.557 171 R N -1.626 118.912 120.500 0.064 0.000 2.531 171 R HA 0.558 4.898 4.340 -0.000 0.000 0.293 171 R C -1.325 174.929 176.300 -0.077 0.000 1.124 171 R CA -0.884 55.206 56.100 -0.017 0.000 0.945 171 R CB 1.648 31.936 30.300 -0.019 0.000 1.195 171 R HN 0.679 nan 8.270 nan 0.000 0.433 172 V N 3.527 123.358 119.914 -0.138 0.000 2.205 172 V HA 0.261 4.381 4.120 -0.000 0.000 0.263 172 V C -1.821 174.110 176.094 -0.271 0.000 1.138 172 V CA -1.375 60.822 62.300 -0.172 0.000 1.059 172 V CB 0.886 32.653 31.823 -0.092 0.000 1.232 172 V HN 0.724 nan 8.190 nan 0.000 0.469 173 P HA 0.119 nan 4.420 nan 0.000 0.237 173 P C 0.544 177.726 177.300 -0.197 0.000 1.788 173 P CA -0.357 62.565 63.100 -0.297 0.000 1.061 173 P CB 0.524 32.008 31.700 -0.360 0.000 1.967 174 L N -1.221 119.919 121.223 -0.139 0.000 2.784 174 L HA 0.045 4.385 4.340 -0.000 0.000 0.247 174 L C 1.061 177.945 176.870 0.024 0.000 1.162 174 L CA 1.322 56.118 54.840 -0.072 0.000 0.881 174 L CB -1.984 39.969 42.059 -0.177 0.000 1.032 174 L HN 0.196 nan 8.230 nan 0.000 0.446 175 H N -1.545 117.438 119.070 -0.144 0.000 2.755 175 H HA 0.278 4.834 4.556 -0.000 0.000 0.273 175 H C 0.061 175.337 175.328 -0.086 0.000 1.055 175 H CA -0.140 55.845 56.048 -0.104 0.000 1.191 175 H CB 0.513 30.214 29.762 -0.102 0.000 1.536 175 H HN 0.185 nan 8.280 nan 0.000 0.529 176 T N 2.163 116.713 114.554 -0.006 0.000 3.145 176 T HA 0.159 4.509 4.350 -0.000 0.000 0.348 176 T C 1.579 176.274 174.700 -0.008 0.000 1.299 176 T CA -0.194 61.893 62.100 -0.022 0.000 1.037 176 T CB 0.302 69.131 68.868 -0.066 0.000 1.122 176 T HN 0.209 nan 8.240 nan 0.000 0.600 177 L N 1.348 122.565 121.223 -0.010 0.000 2.010 177 L HA -0.151 4.189 4.340 -0.000 0.000 0.219 177 L C 2.134 179.020 176.870 0.028 0.000 1.077 177 L CA 1.375 56.214 54.840 -0.002 0.000 0.773 177 L CB -0.278 41.774 42.059 -0.011 0.000 0.892 177 L HN 0.456 nan 8.230 nan 0.000 0.436 178 R N 0.050 120.571 120.500 0.034 0.000 3.247 178 R HA 0.218 4.558 4.340 -0.000 0.000 0.212 178 R C 0.212 176.576 176.300 0.107 0.000 1.604 178 R CA 0.665 56.801 56.100 0.059 0.000 1.279 178 R CB 0.096 30.425 30.300 0.047 0.000 1.277 178 R HN 0.334 nan 8.270 nan 0.000 0.669 179 A N 2.422 125.334 122.820 0.153 0.000 2.233 179 A HA 0.027 4.347 4.320 -0.000 0.000 0.163 179 A C -0.304 177.515 177.584 0.391 0.000 1.845 179 A CA 0.259 52.501 52.037 0.342 0.000 1.390 179 A CB 0.134 19.238 19.000 0.174 0.000 1.601 179 A HN 0.764 nan 8.150 nan 0.000 0.398 180 D N 0.113 120.642 120.400 0.214 0.000 4.867 180 D HA -0.161 4.479 4.640 -0.000 0.000 0.238 180 D C -1.267 175.184 176.300 0.252 0.000 1.114 180 D CA 1.008 55.112 54.000 0.173 0.000 1.283 180 D CB -0.620 40.242 40.800 0.104 0.000 0.739 180 D HN 0.255 nan 8.370 nan 0.000 0.371 181 I N 3.729 124.433 120.570 0.223 0.000 2.498 181 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 181 I C 0.111 176.374 176.117 0.242 0.000 1.032 181 I CA -0.629 60.833 61.300 0.271 0.000 1.073 181 I CB 1.780 39.948 38.000 0.280 0.000 1.251 181 I HN 0.180 nan 8.210 nan 0.000 0.426 182 D N 4.920 125.454 120.400 0.223 0.000 2.280 182 D HA 0.260 4.900 4.640 -0.000 0.000 0.243 182 D C -1.542 174.893 176.300 0.224 0.000 1.129 182 D CA 0.214 54.318 54.000 0.173 0.000 0.848 182 D CB 0.654 41.511 40.800 0.095 0.000 1.107 182 D HN 0.372 nan 8.370 nan 0.000 0.471 183 Y N 2.771 123.098 120.300 0.045 0.000 2.492 183 Y HA 0.496 5.046 4.550 -0.000 0.000 0.346 183 Y C -1.471 174.378 175.900 -0.085 0.000 0.997 183 Y CA -0.780 57.260 58.100 -0.101 0.000 1.025 183 Y CB 1.374 39.796 38.460 -0.064 0.000 1.263 183 Y HN 0.416 nan 8.280 nan 0.000 0.454 184 N N 2.073 120.162 118.700 -1.017 0.000 2.598 184 N HA 0.493 5.233 4.740 -0.000 0.000 0.263 184 N C -1.621 173.395 175.510 -0.824 0.000 1.254 184 N CA -0.676 51.884 53.050 -0.818 0.000 0.863 184 N CB 2.021 40.307 38.487 -0.336 0.000 1.586 184 N HN 0.682 nan 8.380 nan 0.000 0.491 185 T N 0.141 114.369 114.554 -0.543 0.000 2.884 185 T HA 0.682 5.032 4.350 -0.000 0.000 0.277 185 T C -0.616 173.969 174.700 -0.192 0.000 0.976 185 T CA -0.657 61.241 62.100 -0.337 0.000 0.956 185 T CB 1.215 69.963 68.868 -0.200 0.000 1.113 185 T HN 0.558 nan 8.240 nan 0.000 0.554 186 S N -0.045 115.576 115.700 -0.131 0.000 2.584 186 S HA 0.303 4.773 4.470 -0.000 0.000 0.282 186 S C -1.530 173.019 174.600 -0.084 0.000 1.138 186 S CA -1.048 57.100 58.200 -0.088 0.000 0.987 186 S CB 0.799 63.950 63.200 -0.083 0.000 1.137 186 S HN 0.643 nan 8.310 nan 0.000 0.457 187 E N 2.131 122.277 120.200 -0.090 0.000 2.109 187 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 187 E C -0.496 175.949 176.600 -0.258 0.000 0.954 187 E CA -0.808 55.474 56.400 -0.196 0.000 0.779 187 E CB 1.780 31.337 29.700 -0.239 0.000 1.093 187 E HN 0.796 nan 8.360 nan 0.000 0.401 188 A N 3.734 126.407 122.820 -0.244 0.000 2.277 188 A HA 0.335 4.655 4.320 -0.000 0.000 0.318 188 A C -1.071 176.411 177.584 -0.170 0.000 1.339 188 A CA -0.878 51.084 52.037 -0.125 0.000 0.875 188 A CB -0.097 18.877 19.000 -0.043 0.000 1.158 188 A HN 0.583 nan 8.150 nan 0.000 0.514 189 H N 2.330 121.379 119.070 -0.036 0.000 3.014 189 H HA 0.329 4.885 4.556 -0.000 0.000 0.266 189 H C 1.210 176.477 175.328 -0.101 0.000 1.455 189 H CA 0.282 56.301 56.048 -0.048 0.000 1.402 189 H CB -0.541 29.201 29.762 -0.032 0.000 1.626 189 H HN 0.639 nan 8.280 nan 0.000 0.520 190 T N -1.213 113.284 114.554 -0.096 0.000 3.092 190 T HA -0.005 4.345 4.350 -0.000 0.000 0.374 190 T C 1.423 175.942 174.700 -0.302 0.000 1.190 190 T CA -0.079 61.860 62.100 -0.269 0.000 1.021 190 T CB 0.056 68.590 68.868 -0.557 0.000 1.556 190 T HN 0.574 nan 8.240 nan 0.000 0.540 191 T N -1.187 113.090 114.554 -0.462 0.000 3.434 191 T HA 0.187 4.537 4.350 -0.000 0.000 0.249 191 T C -0.121 174.493 174.700 -0.143 0.000 1.050 191 T CA -0.406 61.543 62.100 -0.251 0.000 0.952 191 T CB -1.267 67.511 68.868 -0.150 0.000 1.046 191 T HN 0.848 nan 8.240 nan 0.000 0.590 192 Y N -2.367 117.947 120.300 0.024 0.000 3.212 192 Y HA 0.543 5.093 4.550 -0.000 0.000 0.236 192 Y C 0.218 176.126 175.900 0.014 0.000 0.985 192 Y CA -1.541 56.568 58.100 0.016 0.000 1.205 192 Y CB -0.244 38.221 38.460 0.007 0.000 1.268 192 Y HN 0.467 nan 8.280 nan 0.000 0.679 193 G N -0.329 108.575 108.800 0.175 0.000 2.384 193 G HA2 0.225 4.185 3.960 -0.000 0.000 0.668 193 G HA3 0.225 4.185 3.960 -0.000 0.000 0.668 193 G C -1.564 173.390 174.900 0.090 0.000 1.280 193 G CA -0.579 44.610 45.100 0.149 0.000 0.992 193 G HN 0.515 nan 8.290 nan 0.000 0.512 194 V N 0.302 120.239 119.914 0.038 0.000 2.567 194 V HA 0.628 4.748 4.120 -0.000 0.000 0.289 194 V C 0.855 176.922 176.094 -0.045 0.000 1.049 194 V CA -0.280 61.966 62.300 -0.091 0.000 0.969 194 V CB 1.493 33.214 31.823 -0.171 0.000 0.995 194 V HN 0.661 nan 8.190 nan 0.000 0.471 195 I N 3.494 124.017 120.570 -0.079 0.000 2.956 195 I HA 0.315 4.485 4.170 -0.000 0.000 0.311 195 I C 1.130 177.219 176.117 -0.048 0.000 1.436 195 I CA -0.299 60.987 61.300 -0.024 0.000 0.872 195 I CB 0.716 38.731 38.000 0.025 0.000 2.099 195 I HN 0.769 nan 8.210 nan 0.000 0.624 196 G N 2.113 110.875 108.800 -0.064 0.000 2.760 196 G HA2 0.304 4.264 3.960 -0.000 0.000 0.236 196 G HA3 0.304 4.264 3.960 -0.000 0.000 0.236 196 G C -0.279 174.604 174.900 -0.027 0.000 1.243 196 G CA 0.184 45.248 45.100 -0.060 0.000 0.850 196 G HN 0.222 nan 8.290 nan 0.000 0.595 197 V N 0.969 120.856 119.914 -0.045 0.000 2.888 197 V HA 0.459 4.579 4.120 -0.000 0.000 0.309 197 V C -0.336 175.690 176.094 -0.113 0.000 1.114 197 V CA -0.962 61.315 62.300 -0.038 0.000 0.940 197 V CB 2.296 34.102 31.823 -0.029 0.000 1.021 197 V HN 0.813 nan 8.190 nan 0.000 0.426 198 K N 2.575 122.895 120.400 -0.134 0.000 2.270 198 K HA 0.831 5.151 4.320 -0.000 0.000 0.255 198 K C -1.132 175.189 176.600 -0.465 0.000 0.936 198 K CA -0.810 55.254 56.287 -0.371 0.000 0.809 198 K CB 2.510 34.734 32.500 -0.461 0.000 1.131 198 K HN 0.603 nan 8.250 nan 0.000 0.427 199 V N -1.035 118.537 119.914 -0.570 0.000 2.525 199 V HA 0.580 4.700 4.120 -0.000 0.000 0.299 199 V C -1.234 174.697 176.094 -0.273 0.000 1.034 199 V CA -0.864 61.247 62.300 -0.314 0.000 0.863 199 V CB 1.070 32.785 31.823 -0.179 0.000 0.999 199 V HN 0.710 nan 8.190 nan 0.000 0.423 200 W N 4.684 126.085 121.300 0.168 0.000 2.587 200 W HA 0.779 5.439 4.660 -0.000 0.000 0.324 200 W C -0.862 175.724 176.519 0.110 0.000 1.040 200 W CA -1.020 56.422 57.345 0.162 0.000 1.222 200 W CB 2.306 31.823 29.460 0.095 0.000 1.381 200 W HN 0.558 nan 8.180 nan 0.000 0.483 201 I N 3.981 124.746 120.570 0.325 0.000 2.500 201 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 201 I C -0.789 175.493 176.117 0.275 0.000 1.063 201 I CA -0.839 60.601 61.300 0.233 0.000 1.062 201 I CB 1.828 39.908 38.000 0.133 0.000 1.223 201 I HN 0.071 nan 8.210 nan 0.000 0.435 202 F N 7.226 127.229 119.950 0.089 0.000 2.394 202 F HA 0.447 4.974 4.527 -0.000 0.000 0.340 202 F C 0.586 176.413 175.800 0.045 0.000 1.105 202 F CA -0.234 57.804 58.000 0.063 0.000 1.124 202 F CB 1.060 40.086 39.000 0.043 0.000 1.145 202 F HN 0.415 nan 8.300 nan 0.000 0.505 203 K N 3.202 123.287 120.400 -0.524 0.000 2.353 203 K HA 0.488 4.808 4.320 -0.000 0.000 0.206 203 K C 0.171 176.291 176.600 -0.799 0.000 1.191 203 K CA 0.243 56.218 56.287 -0.520 0.000 0.897 203 K CB 0.752 33.134 32.500 -0.197 0.000 1.283 203 K HN 0.716 nan 8.250 nan 0.000 0.477 204 G N 0.950 109.298 108.800 -0.753 0.000 2.633 204 G HA2 0.088 4.048 3.960 -0.000 0.000 0.299 204 G HA3 0.088 4.048 3.960 -0.000 0.000 0.299 204 G C -0.290 174.628 174.900 0.031 0.000 1.501 204 G CA -0.593 44.254 45.100 -0.422 0.000 0.887 204 G HN -0.094 nan 8.290 nan 0.000 0.561 205 E N 0.368 120.698 120.200 0.218 0.000 2.020 205 E HA -0.199 4.151 4.350 -0.000 0.000 0.229 205 E C 1.648 178.323 176.600 0.125 0.000 1.022 205 E CA 1.052 57.590 56.400 0.229 0.000 0.903 205 E CB -0.120 29.678 29.700 0.163 0.000 0.812 205 E HN 0.422 nan 8.360 nan 0.000 0.529 206 I N 0.000 120.615 120.570 0.075 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.330 61.300 0.049 0.000 1.566 206 I CB 0.000 38.020 38.000 0.033 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494