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 2wtk_1_A DATA FIRST_RESID 9 DATA SEQUENCE HKSPADIVKN LKESMAVLEK QXISDKKAEK ATEEVSKNLV AMKEILYXXN DATA SEQUENCE EKEPQTEAVA QLAQELYNSG LLSTLVADLQ LIDFEGKKDV AQIFNNILRR DATA SEQUENCE QIGTRTPTVE YICTQQNILF MLLKGYESPE IALNCGIMLR ECIRHEPLAK DATA SEQUENCE IILWSEQFYD FFRYVEMSTF DIASDAFATF KDLLTRHKLL SAEFLEQHYD DATA SEQUENCE RFFSEYEKLL HSENYVTKRQ SLKLLGELLL DRHNFTIMTK YISKPENLKL DATA SEQUENCE MMNLLRDKSR NIQFEAFHVF KVFVANPNKT QPILDILLKN QAKLIEFLSK DATA SEQUENCE FQNDRXXXXQ FNDEKTYLVK QIRDLKRP 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.323 175.328 -0.009 0.000 0.993 9 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 9 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 10 K N 1.497 121.754 120.400 -0.239 0.000 2.309 10 K HA 0.207 4.527 4.320 -0.000 0.000 0.210 10 K C -0.163 176.379 176.600 -0.098 0.000 1.114 10 K CA 1.067 57.204 56.287 -0.250 0.000 0.912 10 K CB 0.913 33.190 32.500 -0.372 0.000 1.198 10 K HN 0.377 nan 8.250 nan 0.000 0.471 11 S N 0.198 115.868 115.700 -0.050 0.000 3.092 11 S HA -0.053 4.417 4.470 -0.000 0.000 0.857 11 S C -2.451 172.122 174.600 -0.045 0.000 1.014 11 S CA -0.083 58.099 58.200 -0.031 0.000 1.283 11 S CB -1.302 61.884 63.200 -0.024 0.000 0.910 11 S HN 0.014 nan 8.310 nan 0.000 0.245 12 P HA -0.204 nan 4.420 nan 0.000 0.217 12 P C 1.885 179.149 177.300 -0.060 0.000 1.162 12 P CA 2.911 65.976 63.100 -0.059 0.000 0.901 12 P CB -0.394 31.264 31.700 -0.071 0.000 0.793 13 A N -0.487 122.300 122.820 -0.055 0.000 1.902 13 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 13 A C 1.964 179.522 177.584 -0.044 0.000 1.181 13 A CA 2.165 54.172 52.037 -0.050 0.000 0.623 13 A CB -1.337 17.638 19.000 -0.042 0.000 0.818 13 A HN 0.131 nan 8.150 nan 0.000 0.443 14 D N 0.042 120.415 120.400 -0.045 0.000 2.149 14 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 14 D C 1.862 178.133 176.300 -0.048 0.000 0.972 14 D CA 1.001 54.974 54.000 -0.045 0.000 0.835 14 D CB -0.374 40.394 40.800 -0.053 0.000 0.966 14 D HN 0.533 nan 8.370 nan 0.000 0.476 15 I N 0.595 121.133 120.570 -0.053 0.000 2.226 15 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 15 I C 2.422 178.516 176.117 -0.039 0.000 1.100 15 I CA 0.642 61.913 61.300 -0.048 0.000 1.374 15 I CB -0.179 37.792 38.000 -0.048 0.000 1.057 15 I HN -0.116 nan 8.210 nan 0.000 0.413 16 V N 0.895 120.784 119.914 -0.043 0.000 2.295 16 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 16 V C 2.541 178.619 176.094 -0.028 0.000 1.049 16 V CA 1.940 64.217 62.300 -0.039 0.000 1.024 16 V CB -0.661 31.131 31.823 -0.053 0.000 0.648 16 V HN 0.396 nan 8.190 nan 0.000 0.447 17 K N 0.109 120.492 120.400 -0.028 0.000 2.032 17 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 17 K C 2.101 178.690 176.600 -0.017 0.000 1.048 17 K CA 1.842 58.117 56.287 -0.020 0.000 0.927 17 K CB -0.197 32.290 32.500 -0.021 0.000 0.712 17 K HN 0.458 nan 8.250 nan 0.000 0.441 18 N N 1.093 119.780 118.700 -0.022 0.000 2.043 18 N HA -0.198 4.541 4.740 -0.000 0.000 0.193 18 N C 1.747 177.249 175.510 -0.013 0.000 1.037 18 N CA 1.039 54.078 53.050 -0.020 0.000 0.851 18 N CB -0.437 38.034 38.487 -0.027 0.000 1.027 18 N HN 0.132 nan 8.380 nan 0.000 0.422 19 L N 1.972 123.187 121.223 -0.014 0.000 2.131 19 L HA -0.067 4.272 4.340 -0.000 0.000 0.210 19 L C 2.182 179.051 176.870 -0.001 0.000 1.092 19 L CA 1.583 56.419 54.840 -0.007 0.000 0.759 19 L CB -0.547 41.508 42.059 -0.007 0.000 0.903 19 L HN 0.096 nan 8.230 nan 0.000 0.435 20 K N -0.528 119.870 120.400 -0.003 0.000 2.025 20 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 20 K C 1.917 178.520 176.600 0.004 0.000 1.049 20 K CA 1.747 58.036 56.287 0.003 0.000 0.933 20 K CB -0.016 32.485 32.500 0.002 0.000 0.714 20 K HN 0.431 nan 8.250 nan 0.000 0.438 21 E N -0.035 120.164 120.200 -0.000 0.000 2.106 21 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 21 E C 1.884 178.485 176.600 0.002 0.000 0.984 21 E CA 1.538 57.938 56.400 0.001 0.000 0.806 21 E CB 0.114 29.813 29.700 -0.002 0.000 0.750 21 E HN 0.363 nan 8.360 nan 0.000 0.458 22 S N 0.235 115.936 115.700 0.001 0.000 2.489 22 S HA 0.012 4.481 4.470 -0.000 0.000 0.228 22 S C 1.878 176.481 174.600 0.004 0.000 0.995 22 S CA 0.431 58.632 58.200 0.002 0.000 0.934 22 S CB 0.087 63.287 63.200 -0.000 0.000 0.771 22 S HN 0.101 nan 8.310 nan 0.000 0.522 23 M N 1.754 121.357 119.600 0.006 0.000 2.236 23 M HA 0.194 4.674 4.480 -0.000 0.000 0.266 23 M C 2.593 178.899 176.300 0.010 0.000 1.070 23 M CA 1.263 56.568 55.300 0.008 0.000 1.137 23 M CB -1.512 31.095 32.600 0.011 0.000 1.378 23 M HN 0.502 nan 8.290 nan 0.000 0.426 24 A N 0.115 122.941 122.820 0.010 0.000 1.902 24 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 24 A C 2.352 179.941 177.584 0.009 0.000 1.181 24 A CA 1.702 53.746 52.037 0.010 0.000 0.623 24 A CB -0.967 18.039 19.000 0.010 0.000 0.818 24 A HN 0.290 nan 8.150 nan 0.000 0.443 25 V N 0.170 120.088 119.914 0.007 0.000 2.407 25 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 25 V C 2.540 178.638 176.094 0.007 0.000 1.055 25 V CA 1.877 64.180 62.300 0.006 0.000 1.049 25 V CB -0.781 31.045 31.823 0.005 0.000 0.662 25 V HN 0.561 nan 8.190 nan 0.000 0.455 26 L N -0.242 120.985 121.223 0.007 0.000 2.027 26 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 26 L C 1.493 178.368 176.870 0.008 0.000 1.074 26 L CA 1.075 55.919 54.840 0.008 0.000 0.745 26 L CB -0.305 41.758 42.059 0.007 0.000 0.898 26 L HN 0.290 nan 8.230 nan 0.000 0.433 27 E N 1.386 121.592 120.200 0.009 0.000 1.865 27 E HA 0.198 4.548 4.350 -0.000 0.000 0.269 27 E C -0.686 175.920 176.600 0.010 0.000 1.177 27 E CA 0.183 56.589 56.400 0.010 0.000 0.932 27 E CB 0.083 29.790 29.700 0.012 0.000 1.066 27 E HN 0.016 nan 8.360 nan 0.000 0.405 28 K N 3.554 123.959 120.400 0.009 0.000 2.582 28 K HA 0.180 4.499 4.320 -0.000 0.000 0.259 28 K C -1.271 175.334 176.600 0.008 0.000 0.973 28 K CA -0.534 55.758 56.287 0.009 0.000 0.880 28 K CB 0.657 33.162 32.500 0.008 0.000 1.310 28 K HN 0.461 nan 8.250 nan 0.000 0.443 32 S N -0.682 115.022 115.700 0.005 0.000 2.655 32 S HA 0.304 4.774 4.470 -0.000 0.000 0.263 32 S C -1.277 173.326 174.600 0.005 0.000 1.091 32 S CA 0.084 58.287 58.200 0.005 0.000 0.865 32 S CB 0.583 63.786 63.200 0.004 0.000 1.146 32 S HN 0.287 nan 8.310 nan 0.000 0.482 33 D N 0.683 121.086 120.400 0.004 0.000 2.805 33 D HA 0.129 4.769 4.640 -0.000 0.000 0.271 33 D C 1.722 178.025 176.300 0.005 0.000 1.166 33 D CA 0.707 54.710 54.000 0.005 0.000 1.004 33 D CB -0.188 40.614 40.800 0.004 0.000 1.136 33 D HN 0.590 nan 8.370 nan 0.000 0.444 34 K N 1.622 122.024 120.400 0.004 0.000 2.044 34 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 34 K C 1.934 178.537 176.600 0.004 0.000 1.049 34 K CA 1.135 57.425 56.287 0.004 0.000 0.927 34 K CB -0.313 32.189 32.500 0.003 0.000 0.713 34 K HN -0.007 nan 8.250 nan 0.000 0.443 35 K N 0.835 121.237 120.400 0.004 0.000 2.148 35 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 35 K C 2.243 178.846 176.600 0.005 0.000 1.050 35 K CA 0.977 57.266 56.287 0.004 0.000 0.942 35 K CB -0.120 32.383 32.500 0.004 0.000 0.724 35 K HN 0.291 nan 8.250 nan 0.000 0.446 36 A N 1.237 124.061 122.820 0.005 0.000 1.877 36 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 36 A C 1.834 179.422 177.584 0.007 0.000 1.186 36 A CA 1.658 53.699 52.037 0.006 0.000 0.620 36 A CB -0.487 18.517 19.000 0.007 0.000 0.822 36 A HN 0.387 nan 8.150 nan 0.000 0.443 37 E N -0.482 119.722 120.200 0.007 0.000 2.118 37 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 37 E C 2.108 178.712 176.600 0.007 0.000 0.992 37 E CA 1.381 57.785 56.400 0.008 0.000 0.804 37 E CB -0.118 29.586 29.700 0.007 0.000 0.741 37 E HN 0.637 nan 8.360 nan 0.000 0.458 38 K N 0.674 121.077 120.400 0.005 0.000 2.002 38 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 38 K C 2.160 178.762 176.600 0.004 0.000 1.048 38 K CA 1.263 57.553 56.287 0.004 0.000 0.930 38 K CB -0.122 32.380 32.500 0.003 0.000 0.714 38 K HN 0.082 nan 8.250 nan 0.000 0.438 39 A N 0.602 123.425 122.820 0.004 0.000 1.902 39 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 39 A C 2.180 179.767 177.584 0.006 0.000 1.181 39 A CA 2.110 54.150 52.037 0.004 0.000 0.623 39 A CB -1.008 17.994 19.000 0.005 0.000 0.818 39 A HN 0.448 nan 8.150 nan 0.000 0.443 40 T N -0.354 114.205 114.554 0.008 0.000 2.699 40 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 40 T C 1.887 176.593 174.700 0.010 0.000 1.036 40 T CA 1.947 64.053 62.100 0.010 0.000 1.147 40 T CB -0.206 68.669 68.868 0.013 0.000 0.862 40 T HN 0.753 nan 8.240 nan 0.000 0.446 41 E N 1.018 121.224 120.200 0.009 0.000 2.047 41 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 41 E C 2.101 178.704 176.600 0.005 0.000 0.987 41 E CA 1.312 57.717 56.400 0.008 0.000 0.799 41 E CB -0.105 29.600 29.700 0.007 0.000 0.752 41 E HN 0.546 nan 8.360 nan 0.000 0.449 42 E N -0.280 119.922 120.200 0.003 0.000 2.085 42 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 42 E C 2.156 178.756 176.600 -0.001 0.000 0.994 42 E CA 1.378 57.777 56.400 -0.001 0.000 0.801 42 E CB 0.017 29.715 29.700 -0.003 0.000 0.743 42 E HN 0.148 nan 8.360 nan 0.000 0.453 43 V N 0.911 120.826 119.914 0.002 0.000 2.295 43 V HA -0.278 3.841 4.120 -0.000 0.000 0.246 43 V C 2.514 178.610 176.094 0.003 0.000 1.049 43 V CA 1.987 64.288 62.300 0.002 0.000 1.024 43 V CB -0.546 31.279 31.823 0.004 0.000 0.648 43 V HN 0.342 nan 8.190 nan 0.000 0.447 44 S N -0.308 115.396 115.700 0.006 0.000 2.356 44 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 44 S C 2.078 176.683 174.600 0.008 0.000 1.032 44 S CA 1.843 60.048 58.200 0.008 0.000 1.005 44 S CB -0.330 62.879 63.200 0.015 0.000 0.867 44 S HN 0.594 nan 8.310 nan 0.000 0.449 45 K N 0.751 121.155 120.400 0.007 0.000 2.097 45 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 45 K C 2.249 178.851 176.600 0.003 0.000 1.050 45 K CA 1.189 57.480 56.287 0.007 0.000 0.938 45 K CB -0.273 32.230 32.500 0.005 0.000 0.718 45 K HN 0.432 nan 8.250 nan 0.000 0.442 46 N N 1.107 119.806 118.700 -0.001 0.000 2.142 46 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 46 N C 1.932 177.443 175.510 0.001 0.000 1.023 46 N CA 1.011 54.057 53.050 -0.006 0.000 0.852 46 N CB -0.112 38.369 38.487 -0.010 0.000 0.998 46 N HN 0.121 nan 8.380 nan 0.000 0.424 47 L N 0.722 121.948 121.223 0.006 0.000 2.083 47 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 47 L C 2.371 179.254 176.870 0.022 0.000 1.083 47 L CA 0.697 55.545 54.840 0.014 0.000 0.752 47 L CB -0.461 41.604 42.059 0.010 0.000 0.899 47 L HN -0.044 nan 8.230 nan 0.000 0.433 48 V N 0.124 120.049 119.914 0.018 0.000 2.295 48 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 48 V C 2.772 178.885 176.094 0.032 0.000 1.049 48 V CA 1.906 64.220 62.300 0.024 0.000 1.024 48 V CB -0.900 30.934 31.823 0.019 0.000 0.648 48 V HN 0.502 nan 8.190 nan 0.000 0.447 49 A N -1.060 121.774 122.820 0.022 0.000 1.933 49 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 49 A C 2.259 179.857 177.584 0.023 0.000 1.175 49 A CA 2.259 54.309 52.037 0.021 0.000 0.628 49 A CB -0.471 18.530 19.000 0.003 0.000 0.814 49 A HN 0.492 nan 8.150 nan 0.000 0.444 50 M N -1.088 118.523 119.600 0.019 0.000 2.099 50 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 50 M C 2.348 178.679 176.300 0.052 0.000 1.067 50 M CA 1.779 57.089 55.300 0.017 0.000 1.124 50 M CB -0.206 32.400 32.600 0.010 0.000 1.353 50 M HN 0.423 nan 8.290 nan 0.000 0.410 51 K N 0.419 120.875 120.400 0.093 0.000 2.057 51 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 51 K C 1.611 178.347 176.600 0.227 0.000 1.049 51 K CA 1.561 57.969 56.287 0.201 0.000 0.931 51 K CB -0.068 32.520 32.500 0.148 0.000 0.714 51 K HN 0.427 nan 8.250 nan 0.000 0.440 52 E N 0.494 120.768 120.200 0.124 0.000 2.051 52 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 52 E C 2.133 178.778 176.600 0.075 0.000 0.991 52 E CA 1.277 57.740 56.400 0.104 0.000 0.799 52 E CB -0.166 29.574 29.700 0.067 0.000 0.748 52 E HN 0.331 nan 8.360 nan 0.000 0.449 53 I N 1.013 121.607 120.570 0.039 0.000 2.248 53 I HA -0.325 3.844 4.170 -0.000 0.000 0.248 53 I C 2.303 178.395 176.117 -0.042 0.000 1.107 53 I CA 1.192 62.490 61.300 -0.002 0.000 1.373 53 I CB -0.158 37.830 38.000 -0.021 0.000 1.055 53 I HN 0.132 nan 8.210 nan 0.000 0.418 54 L N -1.630 119.556 121.223 -0.062 0.000 2.162 54 L HA -0.030 4.309 4.340 -0.000 0.000 0.205 54 L C 0.599 177.231 176.870 -0.396 0.000 1.086 54 L CA 0.616 55.305 54.840 -0.252 0.000 0.778 54 L CB -0.249 41.611 42.059 -0.333 0.000 0.928 54 L HN 0.108 nan 8.230 nan 0.000 0.446 59 E N 0.610 120.823 120.200 0.022 0.000 2.340 59 E HA -0.203 4.147 4.350 -0.000 0.000 0.240 59 E C -1.049 175.563 176.600 0.020 0.000 1.154 59 E CA 0.901 57.313 56.400 0.020 0.000 0.717 59 E CB -0.607 29.101 29.700 0.014 0.000 1.250 59 E HN 0.419 nan 8.360 nan 0.000 0.386 60 K N 1.030 121.446 120.400 0.027 0.000 2.545 60 K HA 0.296 4.616 4.320 -0.000 0.000 0.252 60 K C -0.925 175.691 176.600 0.028 0.000 0.948 60 K CA -0.710 55.592 56.287 0.024 0.000 0.827 60 K CB 1.324 33.839 32.500 0.026 0.000 1.128 60 K HN -0.039 nan 8.250 nan 0.000 0.429 61 E N 4.885 125.095 120.200 0.017 0.000 2.089 61 E HA 0.175 4.524 4.350 -0.000 0.000 0.284 61 E C -2.219 174.381 176.600 -0.000 0.000 1.023 61 E CA -2.150 54.256 56.400 0.011 0.000 0.819 61 E CB 0.540 30.244 29.700 0.006 0.000 1.076 61 E HN 0.216 nan 8.360 nan 0.000 0.396 62 P HA -0.130 nan 4.420 nan 0.000 0.261 62 P C -0.788 176.494 177.300 -0.030 0.000 1.158 62 P CA 0.387 63.471 63.100 -0.027 0.000 0.758 62 P CB 0.398 32.060 31.700 -0.063 0.000 0.763 63 Q N 1.882 121.667 119.800 -0.026 0.000 2.296 63 Q HA 0.049 4.389 4.340 -0.000 0.000 0.262 63 Q C 1.661 177.639 176.000 -0.036 0.000 0.981 63 Q CA 0.310 56.097 55.803 -0.025 0.000 0.905 63 Q CB 0.781 29.508 28.738 -0.018 0.000 1.186 63 Q HN 0.599 nan 8.270 nan 0.000 0.399 64 T N -1.114 113.420 114.554 -0.035 0.000 2.867 64 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 64 T C 1.287 175.960 174.700 -0.045 0.000 1.057 64 T CA 1.073 63.148 62.100 -0.042 0.000 1.136 64 T CB 0.231 69.079 68.868 -0.034 0.000 0.874 64 T HN 0.456 nan 8.240 nan 0.000 0.466 65 E N 1.281 121.459 120.200 -0.037 0.000 2.072 65 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 65 E C 2.597 179.169 176.600 -0.047 0.000 0.982 65 E CA 1.081 57.458 56.400 -0.038 0.000 0.803 65 E CB -0.491 29.192 29.700 -0.028 0.000 0.755 65 E HN 0.637 nan 8.360 nan 0.000 0.453 66 A N 0.837 123.631 122.820 -0.043 0.000 1.917 66 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 66 A C 2.534 180.075 177.584 -0.071 0.000 1.182 66 A CA 1.881 53.890 52.037 -0.048 0.000 0.633 66 A CB -0.816 18.163 19.000 -0.035 0.000 0.819 66 A HN 0.186 nan 8.150 nan 0.000 0.448 67 V N -0.363 119.504 119.914 -0.079 0.000 2.358 67 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 67 V C 3.024 179.044 176.094 -0.123 0.000 1.047 67 V CA 1.873 64.110 62.300 -0.106 0.000 1.035 67 V CB -1.253 30.506 31.823 -0.107 0.000 0.658 67 V HN 0.633 nan 8.190 nan 0.000 0.452 68 A N -0.814 121.946 122.820 -0.099 0.000 1.972 68 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 68 A C 2.151 179.661 177.584 -0.124 0.000 1.169 68 A CA 2.126 54.102 52.037 -0.101 0.000 0.635 68 A CB -0.398 18.563 19.000 -0.065 0.000 0.810 68 A HN 0.528 nan 8.150 nan 0.000 0.446 69 Q N -1.288 118.445 119.800 -0.110 0.000 2.204 69 Q HA 0.086 4.426 4.340 -0.000 0.000 0.198 69 Q C 1.845 177.757 176.000 -0.146 0.000 0.946 69 Q CA 0.857 56.595 55.803 -0.109 0.000 0.859 69 Q CB -0.280 28.413 28.738 -0.075 0.000 0.946 69 Q HN 0.514 nan 8.270 nan 0.000 0.474 70 L N 0.214 121.346 121.223 -0.151 0.000 2.017 70 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 70 L C 1.985 178.684 176.870 -0.285 0.000 1.073 70 L CA 2.290 57.024 54.840 -0.176 0.000 0.745 70 L CB -1.080 40.892 42.059 -0.144 0.000 0.894 70 L HN 0.208 nan 8.230 nan 0.000 0.432 71 A N -1.114 121.497 122.820 -0.350 0.000 1.883 71 A HA -0.300 4.019 4.320 -0.000 0.000 0.217 71 A C 2.289 179.317 177.584 -0.926 0.000 1.186 71 A CA 1.950 53.610 52.037 -0.627 0.000 0.624 71 A CB -0.784 17.924 19.000 -0.488 0.000 0.822 71 A HN 0.575 nan 8.150 nan 0.000 0.444 72 Q N -0.499 118.999 119.800 -0.504 0.000 2.079 72 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 72 Q C 1.952 177.795 176.000 -0.261 0.000 0.974 72 Q CA 1.839 57.448 55.803 -0.323 0.000 0.840 72 Q CB -0.235 28.432 28.738 -0.119 0.000 0.898 72 Q HN 0.616 nan 8.270 nan 0.000 0.430 73 E N 0.043 120.106 120.200 -0.229 0.000 2.051 73 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 73 E C 2.086 178.578 176.600 -0.181 0.000 0.991 73 E CA 0.836 57.142 56.400 -0.156 0.000 0.799 73 E CB -0.400 29.227 29.700 -0.123 0.000 0.748 73 E HN 0.395 nan 8.360 nan 0.000 0.449 74 L N 0.240 121.290 121.223 -0.288 0.000 2.043 74 L HA -0.244 4.095 4.340 -0.000 0.000 0.212 74 L C 2.511 179.231 176.870 -0.250 0.000 1.075 74 L CA 1.286 55.965 54.840 -0.269 0.000 0.752 74 L CB -0.532 41.321 42.059 -0.343 0.000 0.891 74 L HN 0.159 nan 8.230 nan 0.000 0.432 75 Y N 0.161 120.234 120.300 -0.377 0.000 2.070 75 Y HA -0.198 4.351 4.550 -0.000 0.000 0.279 75 Y C 2.604 178.366 175.900 -0.229 0.000 1.134 75 Y CA 0.816 58.571 58.100 -0.575 0.000 1.113 75 Y CB -1.292 36.851 38.460 -0.528 0.000 0.981 75 Y HN 0.249 nan 8.280 nan 0.000 0.487 76 N N -0.027 118.693 118.700 0.034 0.000 2.205 76 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 76 N C 1.819 177.353 175.510 0.041 0.000 1.015 76 N CA 1.658 54.735 53.050 0.044 0.000 0.862 76 N CB -0.635 37.863 38.487 0.018 0.000 0.986 76 N HN 0.479 nan 8.380 nan 0.000 0.429 77 S N -1.562 114.148 115.700 0.017 0.000 2.486 77 S HA 0.270 4.740 4.470 -0.000 0.000 0.220 77 S C 1.569 176.201 174.600 0.053 0.000 1.011 77 S CA 0.594 58.808 58.200 0.023 0.000 0.921 77 S CB 0.292 63.491 63.200 -0.003 0.000 0.785 77 S HN 0.412 nan 8.310 nan 0.000 0.517 78 G N 1.025 109.877 108.800 0.087 0.000 2.179 78 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 78 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 78 G C 0.546 175.512 174.900 0.110 0.000 0.977 78 G CA 0.401 45.582 45.100 0.134 0.000 0.641 78 G HN 0.537 nan 8.290 nan 0.000 0.533 79 L N 0.589 121.851 121.223 0.065 0.000 2.043 79 L HA 0.071 4.411 4.340 -0.000 0.000 0.212 79 L C 2.832 179.753 176.870 0.084 0.000 1.075 79 L CA 2.588 57.459 54.840 0.052 0.000 0.752 79 L CB -0.469 41.599 42.059 0.015 0.000 0.891 79 L HN 0.461 nan 8.230 nan 0.000 0.432 80 L N -1.354 119.936 121.223 0.111 0.000 2.012 80 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 80 L C 2.729 179.723 176.870 0.207 0.000 1.073 80 L CA 1.799 56.749 54.840 0.183 0.000 0.748 80 L CB -0.896 41.303 42.059 0.233 0.000 0.891 80 L HN 0.466 nan 8.230 nan 0.000 0.431 81 S N -0.903 114.922 115.700 0.208 0.000 2.383 81 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 81 S C 1.927 176.589 174.600 0.102 0.000 1.030 81 S CA 2.127 60.422 58.200 0.157 0.000 1.002 81 S CB -0.267 63.020 63.200 0.145 0.000 0.829 81 S HN 0.448 nan 8.310 nan 0.000 0.467 82 T N 2.733 117.340 114.554 0.089 0.000 2.737 82 T HA 0.092 4.442 4.350 -0.000 0.000 0.265 82 T C 1.756 176.484 174.700 0.047 0.000 1.038 82 T CA 1.409 63.544 62.100 0.059 0.000 1.144 82 T CB -0.473 68.424 68.868 0.049 0.000 0.866 82 T HN 0.344 nan 8.240 nan 0.000 0.434 83 L N 0.799 122.057 121.223 0.058 0.000 2.129 83 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 83 L C 2.498 179.380 176.870 0.020 0.000 1.087 83 L CA 0.917 55.783 54.840 0.044 0.000 0.757 83 L CB -0.582 41.518 42.059 0.068 0.000 0.896 83 L HN 0.182 nan 8.230 nan 0.000 0.434 84 V N -0.706 119.226 119.914 0.031 0.000 2.426 84 V HA -0.093 4.027 4.120 -0.000 0.000 0.242 84 V C 2.653 178.738 176.094 -0.015 0.000 1.036 84 V CA 1.377 63.666 62.300 -0.020 0.000 1.044 84 V CB -0.514 31.301 31.823 -0.014 0.000 0.688 84 V HN 0.415 nan 8.190 nan 0.000 0.462 85 A N -0.290 122.539 122.820 0.015 0.000 1.917 85 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 85 A C 1.746 179.332 177.584 0.004 0.000 1.182 85 A CA 2.307 54.354 52.037 0.016 0.000 0.633 85 A CB -0.394 18.625 19.000 0.031 0.000 0.819 85 A HN 0.554 nan 8.150 nan 0.000 0.448 86 D N -1.391 119.010 120.400 0.003 0.000 2.440 86 D HA 0.159 4.799 4.640 -0.000 0.000 0.216 86 D C 1.231 177.524 176.300 -0.012 0.000 1.150 86 D CA -0.264 53.735 54.000 -0.001 0.000 0.832 86 D CB 0.431 41.236 40.800 0.008 0.000 0.992 86 D HN 0.235 nan 8.370 nan 0.000 0.502 87 L N 1.720 122.927 121.223 -0.027 0.000 2.151 87 L HA -0.274 4.065 4.340 -0.000 0.000 0.215 87 L C 2.342 179.187 176.870 -0.041 0.000 1.084 87 L CA 1.975 56.787 54.840 -0.046 0.000 0.764 87 L CB -0.426 41.587 42.059 -0.076 0.000 0.891 87 L HN 0.131 nan 8.230 nan 0.000 0.435 88 Q N -1.602 118.180 119.800 -0.031 0.000 2.291 88 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 88 Q C 1.767 177.763 176.000 -0.007 0.000 0.970 88 Q CA 1.645 57.436 55.803 -0.020 0.000 0.876 88 Q CB -0.427 28.302 28.738 -0.014 0.000 0.935 88 Q HN 0.587 nan 8.270 nan 0.000 0.455 89 L N 0.317 121.536 121.223 -0.006 0.000 2.509 89 L HA 0.274 4.614 4.340 -0.000 0.000 0.222 89 L C 0.860 177.731 176.870 0.002 0.000 1.123 89 L CA -0.249 54.592 54.840 0.001 0.000 0.856 89 L CB 0.005 42.066 42.059 0.003 0.000 0.985 89 L HN 0.229 nan 8.230 nan 0.000 0.456 90 I N 0.283 120.850 120.570 -0.006 0.000 2.764 90 I HA 0.044 4.214 4.170 -0.000 0.000 0.294 90 I C 0.272 176.389 176.117 0.001 0.000 1.045 90 I CA -0.634 60.661 61.300 -0.008 0.000 1.340 90 I CB 0.954 38.939 38.000 -0.024 0.000 1.436 90 I HN 0.135 nan 8.210 nan 0.000 0.567 91 D N 1.788 122.195 120.400 0.012 0.000 2.433 91 D HA 0.039 4.679 4.640 -0.000 0.000 0.255 91 D C 0.939 177.269 176.300 0.050 0.000 1.226 91 D CA -0.410 53.620 54.000 0.049 0.000 1.015 91 D CB 0.596 41.431 40.800 0.059 0.000 1.091 91 D HN 0.447 nan 8.370 nan 0.000 0.527 92 F N 0.255 120.198 119.950 -0.012 0.000 2.043 92 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 92 F C 2.202 177.993 175.800 -0.015 0.000 1.121 92 F CA 1.718 59.710 58.000 -0.015 0.000 1.199 92 F CB -0.097 38.895 39.000 -0.013 0.000 0.968 92 F HN 0.306 nan 8.300 nan 0.000 0.478 93 E N 0.075 120.323 120.200 0.080 0.000 2.274 93 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 93 E C 2.446 179.002 176.600 -0.074 0.000 0.996 93 E CA 0.819 57.213 56.400 -0.011 0.000 0.840 93 E CB -0.930 28.823 29.700 0.088 0.000 0.772 93 E HN 0.580 nan 8.360 nan 0.000 0.491 94 G N 2.187 110.956 108.800 -0.053 0.000 2.433 94 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 94 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 94 G C 1.616 176.460 174.900 -0.094 0.000 1.186 94 G CA 0.773 45.842 45.100 -0.051 0.000 0.779 94 G HN 0.221 nan 8.290 nan 0.000 0.543 95 K N 0.448 120.756 120.400 -0.153 0.000 2.074 95 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 95 K C 2.565 179.049 176.600 -0.192 0.000 1.048 95 K CA 1.527 57.705 56.287 -0.182 0.000 0.926 95 K CB -0.144 32.206 32.500 -0.250 0.000 0.713 95 K HN 0.214 nan 8.250 nan 0.000 0.444 96 K N 0.566 120.816 120.400 -0.251 0.000 2.097 96 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 96 K C 1.659 178.197 176.600 -0.105 0.000 1.049 96 K CA 1.519 57.688 56.287 -0.196 0.000 0.933 96 K CB -0.008 32.361 32.500 -0.219 0.000 0.717 96 K HN 0.106 nan 8.250 nan 0.000 0.442 97 D N 0.264 120.615 120.400 -0.080 0.000 2.178 97 D HA -0.104 4.535 4.640 -0.000 0.000 0.202 97 D C 1.858 178.167 176.300 0.014 0.000 0.974 97 D CA 0.701 54.685 54.000 -0.028 0.000 0.841 97 D CB -0.109 40.681 40.800 -0.018 0.000 0.953 97 D HN -0.090 nan 8.370 nan 0.000 0.478 98 V N 1.305 121.217 119.914 -0.004 0.000 2.295 98 V HA -0.255 3.864 4.120 -0.000 0.000 0.246 98 V C 2.506 178.643 176.094 0.071 0.000 1.049 98 V CA 1.870 64.190 62.300 0.033 0.000 1.024 98 V CB -0.771 31.047 31.823 -0.007 0.000 0.648 98 V HN 0.194 nan 8.190 nan 0.000 0.447 99 A N -0.929 121.894 122.820 0.006 0.000 1.902 99 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 99 A C 2.164 179.823 177.584 0.125 0.000 1.181 99 A CA 1.939 53.989 52.037 0.022 0.000 0.623 99 A CB -0.456 18.513 19.000 -0.052 0.000 0.818 99 A HN 0.639 nan 8.150 nan 0.000 0.443 100 Q N -0.874 118.983 119.800 0.094 0.000 2.172 100 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 100 Q C 1.946 178.134 176.000 0.313 0.000 0.964 100 Q CA 1.107 57.003 55.803 0.156 0.000 0.855 100 Q CB -0.201 28.526 28.738 -0.019 0.000 0.918 100 Q HN 0.738 nan 8.270 nan 0.000 0.444 101 I N -0.188 120.525 120.570 0.238 0.000 2.233 101 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 101 I C 2.047 178.263 176.117 0.164 0.000 1.093 101 I CA 0.962 62.378 61.300 0.194 0.000 1.380 101 I CB -0.162 37.913 38.000 0.125 0.000 1.067 101 I HN 0.137 nan 8.210 nan 0.000 0.413 102 F N 2.183 122.166 119.950 0.054 0.000 2.102 102 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 102 F C 2.297 178.135 175.800 0.062 0.000 1.105 102 F CA 1.734 59.762 58.000 0.047 0.000 1.239 102 F CB -0.387 38.636 39.000 0.037 0.000 0.991 102 F HN 0.088 nan 8.300 nan 0.000 0.474 103 N N 0.446 119.361 118.700 0.358 0.000 2.223 103 N HA -0.217 4.523 4.740 -0.000 0.000 0.185 103 N C 1.731 177.320 175.510 0.132 0.000 1.016 103 N CA 1.220 54.426 53.050 0.261 0.000 0.863 103 N CB -0.849 37.786 38.487 0.247 0.000 0.983 103 N HN 0.474 nan 8.380 nan 0.000 0.429 104 N N 1.157 119.915 118.700 0.097 0.000 2.207 104 N HA -0.044 4.696 4.740 -0.000 0.000 0.182 104 N C 1.728 177.176 175.510 -0.103 0.000 1.020 104 N CA 0.719 53.742 53.050 -0.044 0.000 0.858 104 N CB 0.309 38.638 38.487 -0.263 0.000 0.991 104 N HN 0.315 nan 8.380 nan 0.000 0.427 105 I N -0.917 119.577 120.570 -0.128 0.000 2.676 105 I HA -0.081 4.088 4.170 -0.000 0.000 0.259 105 I C 2.135 178.164 176.117 -0.147 0.000 1.194 105 I CA 0.607 61.813 61.300 -0.156 0.000 1.473 105 I CB -0.204 37.678 38.000 -0.197 0.000 1.096 105 I HN -0.032 nan 8.210 nan 0.000 0.443 106 L N 1.231 122.348 121.223 -0.177 0.000 2.141 106 L HA -0.046 4.293 4.340 -0.000 0.000 0.209 106 L C 2.584 179.414 176.870 -0.067 0.000 1.094 106 L CA 1.676 56.416 54.840 -0.168 0.000 0.763 106 L CB -0.546 41.441 42.059 -0.120 0.000 0.908 106 L HN 0.161 nan 8.230 nan 0.000 0.437 107 R N -1.061 119.445 120.500 0.010 0.000 2.246 107 R HA 0.046 4.385 4.340 -0.000 0.000 0.199 107 R C 0.688 176.995 176.300 0.012 0.000 0.984 107 R CA -0.241 55.899 56.100 0.066 0.000 1.015 107 R CB -0.126 30.216 30.300 0.070 0.000 0.930 107 R HN 0.206 nan 8.270 nan 0.000 0.475 108 R N 2.064 122.544 120.500 -0.034 0.000 2.505 108 R HA -0.156 4.184 4.340 -0.000 0.000 0.274 108 R C -0.686 175.603 176.300 -0.018 0.000 0.955 108 R CA 1.125 57.203 56.100 -0.038 0.000 1.109 108 R CB 0.341 30.610 30.300 -0.051 0.000 0.890 108 R HN 0.139 nan 8.270 nan 0.000 0.415 109 Q N 4.474 124.266 119.800 -0.013 0.000 2.323 109 Q HA 0.414 4.754 4.340 -0.000 0.000 0.271 109 Q C -0.949 175.046 176.000 -0.008 0.000 1.048 109 Q CA -0.763 55.037 55.803 -0.005 0.000 0.792 109 Q CB 2.359 31.100 28.738 0.005 0.000 1.280 109 Q HN 0.580 nan 8.270 nan 0.000 0.441 110 I N 1.694 122.261 120.570 -0.006 0.000 2.418 110 I HA 0.381 4.550 4.170 -0.000 0.000 0.287 110 I C 0.931 177.045 176.117 -0.005 0.000 1.008 110 I CA -0.275 61.022 61.300 -0.006 0.000 1.104 110 I CB 1.517 39.514 38.000 -0.004 0.000 1.264 110 I HN 0.925 nan 8.210 nan 0.000 0.438 111 G N 4.883 113.680 108.800 -0.005 0.000 2.672 111 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.324 111 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.324 111 G C 0.875 175.774 174.900 -0.002 0.000 1.286 111 G CA 0.998 46.096 45.100 -0.004 0.000 1.004 111 G HN 0.739 nan 8.290 nan 0.000 0.548 112 T N -1.150 113.403 114.554 -0.002 0.000 3.107 112 T HA 0.430 4.780 4.350 -0.000 0.000 0.249 112 T C 1.171 175.870 174.700 -0.002 0.000 1.096 112 T CA 0.968 63.068 62.100 0.000 0.000 1.012 112 T CB 0.165 69.032 68.868 -0.002 0.000 0.977 112 T HN 0.635 nan 8.240 nan 0.000 0.527 113 R N 0.448 120.944 120.500 -0.007 0.000 2.549 113 R HA 0.566 4.905 4.340 -0.000 0.000 0.267 113 R C -0.442 175.848 176.300 -0.017 0.000 1.045 113 R CA -0.323 55.768 56.100 -0.015 0.000 1.115 113 R CB 0.986 31.274 30.300 -0.019 0.000 1.121 113 R HN -0.005 nan 8.270 nan 0.000 0.543 114 T N 2.898 117.430 114.554 -0.037 0.000 3.317 114 T HA 0.212 4.562 4.350 -0.000 0.000 0.361 114 T C -1.961 172.689 174.700 -0.084 0.000 1.499 114 T CA -1.700 60.364 62.100 -0.059 0.000 1.529 114 T CB 0.800 69.627 68.868 -0.068 0.000 0.997 114 T HN 0.406 nan 8.240 nan 0.000 0.624 115 P HA -0.081 nan 4.420 nan 0.000 0.216 115 P C 1.507 178.723 177.300 -0.140 0.000 1.150 115 P CA 1.241 64.303 63.100 -0.064 0.000 0.837 115 P CB 0.049 31.775 31.700 0.044 0.000 0.786 116 T N -0.323 114.204 114.554 -0.045 0.000 2.867 116 T HA -0.057 4.292 4.350 -0.000 0.000 0.268 116 T C 1.937 176.574 174.700 -0.105 0.000 1.057 116 T CA 0.974 63.048 62.100 -0.044 0.000 1.136 116 T CB -0.809 68.043 68.868 -0.026 0.000 0.874 116 T HN -0.087 nan 8.240 nan 0.000 0.466 117 V N 1.442 121.245 119.914 -0.185 0.000 2.307 117 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 117 V C 2.461 178.469 176.094 -0.143 0.000 1.045 117 V CA 1.655 63.836 62.300 -0.198 0.000 1.024 117 V CB -0.600 31.058 31.823 -0.276 0.000 0.651 117 V HN 0.508 nan 8.190 nan 0.000 0.449 118 E N -0.765 119.355 120.200 -0.134 0.000 2.070 118 E HA -0.306 4.044 4.350 -0.000 0.000 0.197 118 E C 2.104 178.622 176.600 -0.137 0.000 1.004 118 E CA 2.102 58.428 56.400 -0.124 0.000 0.805 118 E CB -0.379 29.253 29.700 -0.113 0.000 0.744 118 E HN 0.704 nan 8.360 nan 0.000 0.451 119 Y N 1.244 121.347 120.300 -0.328 0.000 2.053 119 Y HA -0.265 4.285 4.550 -0.000 0.000 0.277 119 Y C 2.012 177.788 175.900 -0.207 0.000 1.159 119 Y CA 1.727 59.609 58.100 -0.363 0.000 1.125 119 Y CB -0.376 37.715 38.460 -0.615 0.000 0.969 119 Y HN -0.024 nan 8.280 nan 0.000 0.492 120 I N -1.017 119.399 120.570 -0.255 0.000 2.361 120 I HA -0.359 3.811 4.170 -0.000 0.000 0.251 120 I C 2.379 178.341 176.117 -0.260 0.000 1.133 120 I CA 1.070 62.198 61.300 -0.287 0.000 1.413 120 I CB -0.570 37.369 38.000 -0.102 0.000 1.073 120 I HN 0.332 nan 8.210 nan 0.000 0.424 121 C N 0.401 119.581 119.300 -0.200 0.000 2.419 121 C HA -0.114 4.345 4.460 -0.000 0.000 0.283 121 C C 2.671 177.562 174.990 -0.164 0.000 1.373 121 C CA 1.645 60.570 59.018 -0.155 0.000 1.781 121 C CB -1.440 26.228 27.740 -0.121 0.000 1.886 121 C HN 0.628 nan 8.230 nan 0.000 0.520 122 T N -3.340 111.072 114.554 -0.237 0.000 3.105 122 T HA 0.142 4.492 4.350 -0.000 0.000 0.253 122 T C 0.528 175.067 174.700 -0.268 0.000 1.047 122 T CA 0.423 62.397 62.100 -0.210 0.000 0.944 122 T CB -0.010 68.749 68.868 -0.183 0.000 1.016 122 T HN 0.341 nan 8.240 nan 0.000 0.544 123 Q N 0.698 120.294 119.800 -0.339 0.000 2.458 123 Q HA 0.336 4.676 4.340 -0.000 0.000 0.332 123 Q C 0.993 176.857 176.000 -0.227 0.000 0.825 123 Q CA -0.124 55.478 55.803 -0.335 0.000 1.076 123 Q CB 0.342 28.667 28.738 -0.688 0.000 1.394 123 Q HN 0.471 nan 8.270 nan 0.000 0.393 124 Q N -0.600 119.099 119.800 -0.168 0.000 2.364 124 Q HA -0.119 4.221 4.340 -0.000 0.000 0.209 124 Q C 1.113 176.873 176.000 -0.400 0.000 0.977 124 Q CA 0.798 56.434 55.803 -0.279 0.000 0.885 124 Q CB 0.161 28.807 28.738 -0.153 0.000 0.941 124 Q HN 0.362 nan 8.270 nan 0.000 0.464 125 N N 1.374 120.036 118.700 -0.064 0.000 2.205 125 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 125 N C 1.476 176.967 175.510 -0.031 0.000 1.015 125 N CA 0.907 54.004 53.050 0.078 0.000 0.862 125 N CB -0.112 38.451 38.487 0.126 0.000 0.986 125 N HN 0.277 nan 8.380 nan 0.000 0.429 126 I N 0.489 121.018 120.570 -0.069 0.000 2.151 126 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 126 I C 2.014 178.079 176.117 -0.087 0.000 1.080 126 I CA 0.988 62.277 61.300 -0.019 0.000 1.339 126 I CB -0.231 37.818 38.000 0.082 0.000 1.039 126 I HN 0.146 nan 8.210 nan 0.000 0.409 127 L N -0.663 120.417 121.223 -0.237 0.000 2.046 127 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 127 L C 2.506 179.270 176.870 -0.177 0.000 1.077 127 L CA 1.304 55.988 54.840 -0.260 0.000 0.747 127 L CB -0.761 41.065 42.059 -0.389 0.000 0.896 127 L HN 0.131 nan 8.230 nan 0.000 0.432 128 F N -0.308 119.682 119.950 0.065 0.000 2.186 128 F HA -0.130 4.396 4.527 -0.000 0.000 0.299 128 F C 2.530 178.356 175.800 0.043 0.000 1.090 128 F CA 0.964 59.003 58.000 0.065 0.000 1.307 128 F CB -0.899 38.139 39.000 0.063 0.000 1.019 128 F HN -0.011 nan 8.300 nan 0.000 0.489 129 M N -0.592 119.098 119.600 0.150 0.000 2.175 129 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 129 M C 2.234 178.538 176.300 0.006 0.000 1.063 129 M CA 1.452 56.795 55.300 0.072 0.000 1.119 129 M CB -0.629 31.995 32.600 0.041 0.000 1.377 129 M HN 0.170 nan 8.290 nan 0.000 0.415 130 L N -0.013 121.191 121.223 -0.031 0.000 2.046 130 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 130 L C 2.436 179.264 176.870 -0.069 0.000 1.077 130 L CA 1.099 55.879 54.840 -0.100 0.000 0.747 130 L CB -0.538 41.440 42.059 -0.135 0.000 0.896 130 L HN 0.328 nan 8.230 nan 0.000 0.432 131 L N -0.137 121.117 121.223 0.051 0.000 2.017 131 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 131 L C 2.691 179.634 176.870 0.121 0.000 1.073 131 L CA 1.399 56.322 54.840 0.138 0.000 0.745 131 L CB -0.272 41.915 42.059 0.212 0.000 0.894 131 L HN 0.222 nan 8.230 nan 0.000 0.432 132 K N -0.330 120.133 120.400 0.104 0.000 2.281 132 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 132 K C 1.839 178.425 176.600 -0.023 0.000 1.046 132 K CA 0.989 57.325 56.287 0.081 0.000 0.938 132 K CB -0.215 32.333 32.500 0.081 0.000 0.737 132 K HN 0.473 nan 8.250 nan 0.000 0.458 133 G N -0.217 108.518 108.800 -0.108 0.000 2.450 133 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 133 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 133 G C 1.098 175.840 174.900 -0.264 0.000 1.130 133 G CA 0.642 45.623 45.100 -0.198 0.000 0.760 133 G HN 0.363 nan 8.290 nan 0.000 0.557 134 Y N 0.413 120.498 120.300 -0.359 0.000 2.483 134 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 134 Y C 2.727 178.353 175.900 -0.455 0.000 1.143 134 Y CA 1.203 58.972 58.100 -0.552 0.000 1.289 134 Y CB 0.149 37.900 38.460 -1.182 0.000 0.983 134 Y HN 0.280 nan 8.280 nan 0.000 0.556 135 E N -0.584 119.522 120.200 -0.157 0.000 2.285 135 E HA -0.029 4.320 4.350 -0.000 0.000 0.194 135 E C 0.101 176.686 176.600 -0.025 0.000 0.997 135 E CA 0.371 56.750 56.400 -0.034 0.000 0.845 135 E CB 0.199 29.929 29.700 0.051 0.000 0.782 135 E HN 0.060 nan 8.360 nan 0.000 0.491 136 S N 1.165 116.833 115.700 -0.053 0.000 2.498 136 S HA 0.180 4.650 4.470 -0.000 0.000 0.324 136 S C -2.083 172.491 174.600 -0.044 0.000 1.071 136 S CA -1.304 56.873 58.200 -0.038 0.000 1.113 136 S CB 1.560 64.736 63.200 -0.039 0.000 0.976 136 S HN -0.022 nan 8.310 nan 0.000 0.462 137 P HA -0.164 nan 4.420 nan 0.000 0.216 137 P C 1.407 178.703 177.300 -0.007 0.000 1.153 137 P CA 1.059 64.154 63.100 -0.007 0.000 0.858 137 P CB 0.203 31.910 31.700 0.011 0.000 0.789 138 E N -0.485 119.713 120.200 -0.002 0.000 2.130 138 E HA -0.174 4.175 4.350 -0.000 0.000 0.196 138 E C 1.873 178.460 176.600 -0.021 0.000 0.998 138 E CA 1.345 57.751 56.400 0.010 0.000 0.806 138 E CB -0.436 29.271 29.700 0.011 0.000 0.738 138 E HN 0.471 nan 8.360 nan 0.000 0.459 139 I N -4.443 116.090 120.570 -0.063 0.000 4.240 139 I HA 0.384 4.554 4.170 -0.000 0.000 0.331 139 I C 1.938 177.953 176.117 -0.170 0.000 1.381 139 I CA 0.236 61.469 61.300 -0.112 0.000 1.136 139 I CB 0.287 38.221 38.000 -0.112 0.000 1.137 139 I HN -0.178 nan 8.210 nan 0.000 0.411 140 A N 2.015 124.736 122.820 -0.165 0.000 1.908 140 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 140 A C 2.212 179.622 177.584 -0.290 0.000 1.181 140 A CA 1.944 53.823 52.037 -0.263 0.000 0.627 140 A CB -0.666 18.244 19.000 -0.150 0.000 0.818 140 A HN 0.501 nan 8.150 nan 0.000 0.445 141 L N 0.476 121.603 121.223 -0.160 0.000 2.017 141 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 141 L C 2.003 178.778 176.870 -0.157 0.000 1.073 141 L CA 2.167 56.934 54.840 -0.122 0.000 0.745 141 L CB -0.738 41.286 42.059 -0.058 0.000 0.894 141 L HN 0.376 nan 8.230 nan 0.000 0.432 142 N N -0.944 117.649 118.700 -0.178 0.000 2.106 142 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 142 N C 1.917 177.290 175.510 -0.228 0.000 1.029 142 N CA 1.756 54.694 53.050 -0.185 0.000 0.848 142 N CB -0.780 37.591 38.487 -0.194 0.000 1.007 142 N HN 0.420 nan 8.380 nan 0.000 0.423 143 C N 0.785 119.914 119.300 -0.285 0.000 2.401 143 C HA -0.100 4.360 4.460 -0.000 0.000 0.276 143 C C 2.831 177.610 174.990 -0.352 0.000 1.233 143 C CA 0.926 59.739 59.018 -0.342 0.000 1.753 143 C CB -1.540 25.961 27.740 -0.398 0.000 2.029 143 C HN 0.546 nan 8.230 nan 0.000 0.478 144 G N 0.248 108.795 108.800 -0.422 0.000 2.421 144 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 144 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 144 G C 1.487 176.344 174.900 -0.072 0.000 1.171 144 G CA 0.836 45.778 45.100 -0.264 0.000 0.775 144 G HN 0.542 nan 8.290 nan 0.000 0.543 145 I N 0.311 120.828 120.570 -0.088 0.000 2.208 145 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 145 I C 2.934 179.039 176.117 -0.020 0.000 1.097 145 I CA 1.264 62.542 61.300 -0.036 0.000 1.363 145 I CB -0.102 37.869 38.000 -0.049 0.000 1.051 145 I HN 0.199 nan 8.210 nan 0.000 0.413 146 M N -0.551 118.992 119.600 -0.095 0.000 2.288 146 M HA -0.148 4.332 4.480 -0.000 0.000 0.266 146 M C 2.281 178.570 176.300 -0.018 0.000 1.072 146 M CA 1.417 56.647 55.300 -0.116 0.000 1.132 146 M CB -0.092 32.220 32.600 -0.480 0.000 1.386 146 M HN 0.258 nan 8.290 nan 0.000 0.432 147 L N -0.425 120.782 121.223 -0.027 0.000 2.027 147 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 147 L C 2.611 179.557 176.870 0.127 0.000 1.074 147 L CA 1.377 56.260 54.840 0.071 0.000 0.745 147 L CB -0.325 41.806 42.059 0.120 0.000 0.898 147 L HN 0.228 nan 8.230 nan 0.000 0.433 148 R N -0.464 120.102 120.500 0.110 0.000 2.152 148 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 148 R C 2.186 178.546 176.300 0.100 0.000 1.117 148 R CA 1.017 57.177 56.100 0.100 0.000 0.981 148 R CB 0.082 30.430 30.300 0.080 0.000 0.870 148 R HN 0.321 nan 8.270 nan 0.000 0.451 149 E N -0.213 120.064 120.200 0.129 0.000 2.072 149 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 149 E C 2.127 178.875 176.600 0.246 0.000 0.985 149 E CA 1.150 57.654 56.400 0.174 0.000 0.801 149 E CB -0.433 29.402 29.700 0.225 0.000 0.750 149 E HN 0.390 nan 8.360 nan 0.000 0.452 150 C N 1.626 121.090 119.300 0.272 0.000 2.413 150 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 150 C C 2.766 177.900 174.990 0.241 0.000 1.236 150 C CA 0.902 60.091 59.018 0.286 0.000 1.735 150 C CB -1.252 26.629 27.740 0.235 0.000 2.031 150 C HN 0.526 nan 8.230 nan 0.000 0.474 151 I N 0.141 120.816 120.570 0.175 0.000 2.916 151 I HA -0.114 4.056 4.170 -0.000 0.000 0.267 151 I C 2.255 178.475 176.117 0.172 0.000 1.263 151 I CA 1.327 62.719 61.300 0.152 0.000 1.471 151 I CB -0.699 37.370 38.000 0.116 0.000 1.089 151 I HN 0.329 nan 8.210 nan 0.000 0.468 152 R N 0.556 121.101 120.500 0.075 0.000 2.241 152 R HA -0.001 4.339 4.340 -0.000 0.000 0.224 152 R C 0.086 176.336 176.300 -0.083 0.000 1.101 152 R CA 0.646 56.706 56.100 -0.066 0.000 0.995 152 R CB -0.420 29.738 30.300 -0.236 0.000 0.870 152 R HN 0.574 nan 8.270 nan 0.000 0.463 153 H N 0.121 119.281 119.070 0.151 0.000 2.541 153 H HA 0.072 4.628 4.556 -0.000 0.000 0.316 153 H C 0.530 175.776 175.328 -0.137 0.000 1.043 153 H CA -0.317 55.751 56.048 0.035 0.000 1.232 153 H CB 1.832 31.600 29.762 0.010 0.000 1.406 153 H HN 0.125 nan 8.280 nan 0.000 0.469 154 E N 3.944 123.974 120.200 -0.284 0.000 2.070 154 E HA -0.150 4.199 4.350 -0.000 0.000 0.197 154 E C -0.831 175.593 176.600 -0.294 0.000 1.004 154 E CA 1.207 57.210 56.400 -0.661 0.000 0.805 154 E CB -0.355 28.999 29.700 -0.577 0.000 0.744 154 E HN 0.446 nan 8.360 nan 0.000 0.451 155 P HA -0.141 nan 4.420 nan 0.000 0.218 155 P C 1.100 178.351 177.300 -0.082 0.000 1.149 155 P CA 1.155 64.182 63.100 -0.122 0.000 0.817 155 P CB -0.027 31.616 31.700 -0.096 0.000 0.785 156 L N -1.473 119.729 121.223 -0.035 0.000 2.179 156 L HA -0.009 4.330 4.340 -0.000 0.000 0.208 156 L C 2.443 179.327 176.870 0.024 0.000 1.096 156 L CA 1.197 56.039 54.840 0.004 0.000 0.779 156 L CB -1.171 40.923 42.059 0.059 0.000 0.922 156 L HN -0.068 nan 8.230 nan 0.000 0.443 157 A N 0.434 123.258 122.820 0.005 0.000 1.930 157 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 157 A C 2.406 180.002 177.584 0.019 0.000 1.175 157 A CA 1.639 53.691 52.037 0.025 0.000 0.627 157 A CB -0.351 18.680 19.000 0.052 0.000 0.815 157 A HN 0.301 nan 8.150 nan 0.000 0.443 158 K N -0.129 120.255 120.400 -0.027 0.000 2.009 158 K HA -0.155 4.164 4.320 -0.000 0.000 0.210 158 K C 1.772 178.440 176.600 0.115 0.000 1.049 158 K CA 1.932 58.218 56.287 -0.002 0.000 0.929 158 K CB -0.375 32.001 32.500 -0.208 0.000 0.714 158 K HN 0.464 nan 8.250 nan 0.000 0.440 159 I N 0.776 121.384 120.570 0.064 0.000 2.264 159 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 159 I C 2.204 178.472 176.117 0.253 0.000 1.111 159 I CA 1.226 62.612 61.300 0.143 0.000 1.382 159 I CB -0.154 37.878 38.000 0.053 0.000 1.060 159 I HN 0.219 nan 8.210 nan 0.000 0.418 160 I N -0.572 120.114 120.570 0.194 0.000 2.193 160 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 160 I C 2.295 178.520 176.117 0.180 0.000 1.084 160 I CA 0.827 62.282 61.300 0.259 0.000 1.365 160 I CB -0.255 37.899 38.000 0.256 0.000 1.064 160 I HN 0.158 nan 8.210 nan 0.000 0.410 161 L N -0.068 121.128 121.223 -0.045 0.000 2.127 161 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 161 L C 1.911 178.515 176.870 -0.443 0.000 1.089 161 L CA 1.855 56.316 54.840 -0.632 0.000 0.757 161 L CB -0.864 40.828 42.059 -0.612 0.000 0.899 161 L HN 0.400 nan 8.230 nan 0.000 0.434 162 W N -0.510 120.743 121.300 -0.079 0.000 3.197 162 W HA 0.161 4.821 4.660 -0.000 0.000 0.274 162 W C 1.069 177.703 176.519 0.192 0.000 1.297 162 W CA 0.342 57.780 57.345 0.155 0.000 1.662 162 W CB 0.071 29.628 29.460 0.162 0.000 1.106 162 W HN 0.247 nan 8.180 nan 0.000 0.663 163 S N 0.227 116.142 115.700 0.357 0.000 2.562 163 S HA 0.104 4.574 4.470 -0.000 0.000 0.275 163 S C 1.134 175.930 174.600 0.327 0.000 1.281 163 S CA -0.390 58.003 58.200 0.322 0.000 1.045 163 S CB 1.972 65.405 63.200 0.390 0.000 0.962 163 S HN -0.007 nan 8.310 nan 0.000 0.503 164 E N 1.944 122.301 120.200 0.261 0.000 2.208 164 E HA -0.228 4.122 4.350 -0.000 0.000 0.202 164 E C 1.789 178.577 176.600 0.313 0.000 1.014 164 E CA 1.576 58.158 56.400 0.303 0.000 0.819 164 E CB -0.256 29.529 29.700 0.142 0.000 0.735 164 E HN 0.836 nan 8.360 nan 0.000 0.469 165 Q N -0.975 118.962 119.800 0.229 0.000 2.291 165 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 165 Q C 1.951 178.058 176.000 0.178 0.000 0.970 165 Q CA 0.510 56.419 55.803 0.176 0.000 0.876 165 Q CB -0.221 28.635 28.738 0.196 0.000 0.935 165 Q HN 0.257 nan 8.270 nan 0.000 0.455 166 F N 0.125 120.165 119.950 0.151 0.000 2.154 166 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 166 F C 1.307 177.168 175.800 0.103 0.000 1.087 166 F CA 1.456 59.549 58.000 0.156 0.000 1.274 166 F CB -0.280 38.706 39.000 -0.023 0.000 1.009 166 F HN 0.072 nan 8.300 nan 0.000 0.485 167 Y N 0.619 121.009 120.300 0.150 0.000 2.497 167 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 167 Y C 2.193 178.025 175.900 -0.114 0.000 1.137 167 Y CA 1.299 59.467 58.100 0.114 0.000 1.285 167 Y CB -0.828 37.754 38.460 0.203 0.000 0.991 167 Y HN 0.110 nan 8.280 nan 0.000 0.556 168 D N -0.635 119.619 120.400 -0.244 0.000 2.264 168 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 168 D C 1.768 177.387 176.300 -1.135 0.000 0.966 168 D CA 0.919 54.501 54.000 -0.696 0.000 0.864 168 D CB -0.385 39.935 40.800 -0.799 0.000 0.933 168 D HN 0.287 nan 8.370 nan 0.000 0.499 169 F N 0.365 119.827 119.950 -0.812 0.000 2.154 169 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 169 F C 1.988 177.258 175.800 -0.884 0.000 1.087 169 F CA 0.812 58.312 58.000 -0.833 0.000 1.274 169 F CB -0.752 37.668 39.000 -0.966 0.000 1.009 169 F HN -0.055 nan 8.300 nan 0.000 0.485 170 F N -0.464 119.208 119.950 -0.464 0.000 2.408 170 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 170 F C 2.390 178.023 175.800 -0.278 0.000 1.090 170 F CA 1.045 58.816 58.000 -0.382 0.000 1.427 170 F CB -0.596 38.251 39.000 -0.255 0.000 1.070 170 F HN -0.149 nan 8.300 nan 0.000 0.549 171 R N -1.144 119.242 120.500 -0.190 0.000 2.064 171 R HA -0.068 4.272 4.340 -0.000 0.000 0.221 171 R C 2.137 178.410 176.300 -0.046 0.000 1.136 171 R CA 0.838 56.857 56.100 -0.135 0.000 0.980 171 R CB -0.439 29.744 30.300 -0.196 0.000 0.876 171 R HN 0.075 nan 8.270 nan 0.000 0.437 172 Y N 0.651 120.849 120.300 -0.169 0.000 2.151 172 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 172 Y C 2.275 178.089 175.900 -0.144 0.000 1.166 172 Y CA 1.205 59.183 58.100 -0.203 0.000 1.163 172 Y CB -1.178 37.031 38.460 -0.420 0.000 0.974 172 Y HN 0.068 nan 8.280 nan 0.000 0.511 173 V N -1.890 118.023 119.914 -0.000 0.000 3.078 173 V HA -0.113 4.007 4.120 -0.000 0.000 0.265 173 V C 1.272 177.391 176.094 0.041 0.000 1.122 173 V CA 1.841 64.159 62.300 0.031 0.000 1.141 173 V CB -0.445 31.403 31.823 0.041 0.000 0.735 173 V HN 0.370 nan 8.190 nan 0.000 0.498 174 E N -0.295 119.922 120.200 0.030 0.000 2.548 174 E HA 0.354 4.704 4.350 -0.000 0.000 0.206 174 E C 0.479 177.115 176.600 0.061 0.000 1.005 174 E CA -0.415 56.009 56.400 0.040 0.000 0.951 174 E CB 0.281 29.993 29.700 0.019 0.000 1.035 174 E HN 0.608 nan 8.360 nan 0.000 0.470 175 M N 0.752 120.398 119.600 0.077 0.000 2.250 175 M HA -0.061 4.419 4.480 -0.000 0.000 0.337 175 M C 1.636 177.994 176.300 0.096 0.000 1.161 175 M CA 0.264 55.614 55.300 0.083 0.000 1.088 175 M CB 0.875 33.526 32.600 0.085 0.000 1.639 175 M HN 0.043 nan 8.290 nan 0.000 0.447 176 S N -0.088 115.661 115.700 0.082 0.000 2.453 176 S HA -0.053 4.416 4.470 -0.000 0.000 0.231 176 S C 0.879 175.545 174.600 0.111 0.000 1.005 176 S CA 0.705 58.955 58.200 0.084 0.000 0.949 176 S CB -0.823 62.411 63.200 0.057 0.000 0.774 176 S HN 0.830 nan 8.310 nan 0.000 0.510 177 T N 0.246 114.863 114.554 0.106 0.000 2.775 177 T HA 0.327 4.676 4.350 -0.000 0.000 0.287 177 T C 0.358 175.156 174.700 0.164 0.000 0.909 177 T CA -0.709 61.462 62.100 0.119 0.000 1.081 177 T CB -0.084 68.832 68.868 0.080 0.000 0.891 177 T HN 0.177 nan 8.240 nan 0.000 0.544 178 F N 3.725 123.694 119.950 0.033 0.000 2.171 178 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 178 F C 1.825 177.653 175.800 0.048 0.000 1.090 178 F CA 1.835 59.856 58.000 0.035 0.000 1.293 178 F CB -0.308 38.709 39.000 0.029 0.000 1.013 178 F HN 0.694 nan 8.300 nan 0.000 0.486 179 D N 0.418 120.784 120.400 -0.056 0.000 2.104 179 D HA -0.270 4.369 4.640 -0.000 0.000 0.194 179 D C 2.218 178.457 176.300 -0.101 0.000 0.994 179 D CA 2.192 56.115 54.000 -0.128 0.000 0.830 179 D CB -1.213 39.582 40.800 -0.009 0.000 0.959 179 D HN 0.430 nan 8.370 nan 0.000 0.452 180 I N 1.017 121.577 120.570 -0.017 0.000 2.202 180 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 180 I C 2.786 178.918 176.117 0.026 0.000 1.091 180 I CA 1.058 62.387 61.300 0.047 0.000 1.368 180 I CB -0.411 37.632 38.000 0.071 0.000 1.058 180 I HN 0.053 nan 8.210 nan 0.000 0.410 181 A N 0.288 123.099 122.820 -0.014 0.000 1.873 181 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 181 A C 2.498 180.058 177.584 -0.040 0.000 1.193 181 A CA 2.510 54.544 52.037 -0.005 0.000 0.629 181 A CB -1.033 18.001 19.000 0.057 0.000 0.826 181 A HN 0.372 nan 8.150 nan 0.000 0.447 182 S N -0.501 115.041 115.700 -0.264 0.000 2.365 182 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 182 S C 1.893 176.494 174.600 0.002 0.000 1.039 182 S CA 1.468 59.526 58.200 -0.236 0.000 1.033 182 S CB -0.499 62.379 63.200 -0.537 0.000 0.887 182 S HN 0.686 nan 8.310 nan 0.000 0.447 183 D N 0.969 121.378 120.400 0.014 0.000 2.087 183 D HA -0.119 4.521 4.640 -0.000 0.000 0.192 183 D C 2.181 178.602 176.300 0.201 0.000 0.993 183 D CA 1.400 55.480 54.000 0.133 0.000 0.828 183 D CB -0.202 40.708 40.800 0.183 0.000 0.968 183 D HN 0.349 nan 8.370 nan 0.000 0.448 184 A N 0.284 123.168 122.820 0.108 0.000 1.917 184 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 184 A C 2.183 179.816 177.584 0.081 0.000 1.182 184 A CA 1.343 53.315 52.037 -0.108 0.000 0.633 184 A CB -1.170 17.623 19.000 -0.346 0.000 0.819 184 A HN 0.417 nan 8.150 nan 0.000 0.448 185 F N 0.559 120.499 119.950 -0.017 0.000 2.186 185 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 185 F C 2.497 178.332 175.800 0.058 0.000 1.090 185 F CA 1.023 59.030 58.000 0.012 0.000 1.307 185 F CB -0.207 38.794 39.000 0.002 0.000 1.019 185 F HN 0.248 nan 8.300 nan 0.000 0.489 186 A N -0.760 122.157 122.820 0.161 0.000 1.972 186 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 186 A C 2.138 179.705 177.584 -0.028 0.000 1.169 186 A CA 2.201 54.289 52.037 0.085 0.000 0.635 186 A CB -1.246 17.817 19.000 0.105 0.000 0.810 186 A HN 0.417 nan 8.150 nan 0.000 0.446 187 T N -1.133 113.408 114.554 -0.021 0.000 2.851 187 T HA -0.021 4.329 4.350 -0.000 0.000 0.262 187 T C 1.592 176.089 174.700 -0.339 0.000 1.043 187 T CA 1.172 63.233 62.100 -0.065 0.000 1.140 187 T CB -0.367 68.603 68.868 0.170 0.000 0.872 187 T HN 0.443 nan 8.240 nan 0.000 0.446 188 F N 2.635 122.096 119.950 -0.815 0.000 2.043 188 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 188 F C 2.383 177.836 175.800 -0.579 0.000 1.121 188 F CA 1.773 59.200 58.000 -0.956 0.000 1.199 188 F CB -0.329 38.043 39.000 -1.047 0.000 0.968 188 F HN -0.039 nan 8.300 nan 0.000 0.478 189 K N 0.082 120.138 120.400 -0.574 0.000 2.113 189 K HA -0.277 4.043 4.320 -0.000 0.000 0.208 189 K C 2.140 178.553 176.600 -0.312 0.000 1.047 189 K CA 2.090 58.107 56.287 -0.450 0.000 0.928 189 K CB -0.630 31.715 32.500 -0.257 0.000 0.716 189 K HN 0.442 nan 8.250 nan 0.000 0.446 190 D N 0.421 120.672 120.400 -0.247 0.000 2.097 190 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 190 D C 2.113 178.289 176.300 -0.207 0.000 0.984 190 D CA 1.057 54.947 54.000 -0.183 0.000 0.826 190 D CB 0.076 40.809 40.800 -0.112 0.000 0.973 190 D HN 0.249 nan 8.370 nan 0.000 0.460 191 L N 0.454 121.530 121.223 -0.246 0.000 2.079 191 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 191 L C 2.500 179.184 176.870 -0.310 0.000 1.081 191 L CA 0.806 55.502 54.840 -0.240 0.000 0.752 191 L CB -0.231 41.678 42.059 -0.250 0.000 0.896 191 L HN 0.079 nan 8.230 nan 0.000 0.433 192 L N -1.248 119.740 121.223 -0.392 0.000 2.554 192 L HA -0.024 4.316 4.340 -0.000 0.000 0.226 192 L C 1.992 178.714 176.870 -0.247 0.000 1.137 192 L CA 1.086 55.703 54.840 -0.371 0.000 0.863 192 L CB -0.400 41.379 42.059 -0.467 0.000 0.985 192 L HN 0.416 nan 8.230 nan 0.000 0.451 193 T N -5.372 109.051 114.554 -0.218 0.000 2.993 193 T HA 0.057 4.407 4.350 -0.000 0.000 0.260 193 T C 1.751 176.335 174.700 -0.194 0.000 0.939 193 T CA -0.364 61.633 62.100 -0.172 0.000 0.886 193 T CB 0.153 68.942 68.868 -0.132 0.000 1.209 193 T HN 0.056 nan 8.240 nan 0.000 0.518 194 R N 0.972 121.328 120.500 -0.240 0.000 2.062 194 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 194 R C 0.201 176.224 176.300 -0.462 0.000 1.136 194 R CA 1.068 56.943 56.100 -0.374 0.000 0.948 194 R CB -0.091 29.913 30.300 -0.494 0.000 0.845 194 R HN 0.434 nan 8.270 nan 0.000 0.430 195 H N 0.905 119.899 119.070 -0.127 0.000 2.724 195 H HA 0.136 4.691 4.556 -0.000 0.000 0.278 195 H C 0.184 175.424 175.328 -0.148 0.000 1.159 195 H CA -0.170 55.807 56.048 -0.118 0.000 1.254 195 H CB 1.685 31.398 29.762 -0.081 0.000 1.412 195 H HN 0.170 nan 8.280 nan 0.000 0.488 196 K N 1.920 122.222 120.400 -0.163 0.000 2.025 196 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 196 K C 1.956 178.440 176.600 -0.194 0.000 1.049 196 K CA 0.793 56.864 56.287 -0.360 0.000 0.933 196 K CB 0.248 32.176 32.500 -0.952 0.000 0.714 196 K HN 0.318 nan 8.250 nan 0.000 0.438 197 L N 0.740 121.914 121.223 -0.080 0.000 2.046 197 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 197 L C 2.365 179.284 176.870 0.081 0.000 1.077 197 L CA 0.587 55.465 54.840 0.062 0.000 0.747 197 L CB -0.499 41.611 42.059 0.085 0.000 0.896 197 L HN 0.163 nan 8.230 nan 0.000 0.432 198 L N -0.575 120.694 121.223 0.077 0.000 1.970 198 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 198 L C 2.681 179.662 176.870 0.186 0.000 1.071 198 L CA 1.915 56.840 54.840 0.143 0.000 0.751 198 L CB -0.562 41.558 42.059 0.101 0.000 0.889 198 L HN 0.092 nan 8.230 nan 0.000 0.432 199 S N -0.440 115.298 115.700 0.063 0.000 2.365 199 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 199 S C 2.057 176.680 174.600 0.039 0.000 1.039 199 S CA 1.364 59.562 58.200 -0.003 0.000 1.033 199 S CB -0.707 62.439 63.200 -0.090 0.000 0.887 199 S HN 0.703 nan 8.310 nan 0.000 0.447 200 A N 1.124 123.975 122.820 0.053 0.000 1.877 200 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 200 A C 2.005 179.631 177.584 0.068 0.000 1.186 200 A CA 1.687 53.766 52.037 0.071 0.000 0.620 200 A CB -0.733 18.341 19.000 0.122 0.000 0.822 200 A HN 0.552 nan 8.150 nan 0.000 0.443 201 E N -1.407 118.864 120.200 0.120 0.000 2.065 201 E HA -0.249 4.101 4.350 -0.000 0.000 0.201 201 E C 1.791 178.416 176.600 0.042 0.000 1.016 201 E CA 1.712 58.201 56.400 0.149 0.000 0.818 201 E CB -0.297 29.582 29.700 0.297 0.000 0.749 201 E HN 0.698 nan 8.360 nan 0.000 0.453 202 F N 1.058 120.905 119.950 -0.171 0.000 2.134 202 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 202 F C 1.908 177.413 175.800 -0.491 0.000 1.097 202 F CA 1.187 58.811 58.000 -0.627 0.000 1.264 202 F CB -0.142 38.380 39.000 -0.797 0.000 1.001 202 F HN -0.064 nan 8.300 nan 0.000 0.479 203 L N 0.050 121.000 121.223 -0.456 0.000 2.093 203 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 203 L C 2.572 179.353 176.870 -0.148 0.000 1.085 203 L CA 1.250 55.828 54.840 -0.436 0.000 0.755 203 L CB -0.816 41.133 42.059 -0.183 0.000 0.904 203 L HN 0.143 nan 8.230 nan 0.000 0.435 204 E N 0.100 120.245 120.200 -0.091 0.000 2.051 204 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 204 E C 2.220 178.770 176.600 -0.083 0.000 0.991 204 E CA 1.396 57.789 56.400 -0.012 0.000 0.799 204 E CB -0.050 29.647 29.700 -0.005 0.000 0.748 204 E HN 0.574 nan 8.360 nan 0.000 0.449 205 Q N -0.762 118.869 119.800 -0.282 0.000 2.172 205 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 205 Q C 0.797 176.596 176.000 -0.335 0.000 0.964 205 Q CA 1.026 56.607 55.803 -0.370 0.000 0.855 205 Q CB 0.047 28.408 28.738 -0.628 0.000 0.918 205 Q HN 0.502 nan 8.270 nan 0.000 0.444 206 H N -1.994 116.882 119.070 -0.323 0.000 2.512 206 H HA 0.061 4.617 4.556 -0.000 0.000 0.276 206 H C 0.390 175.683 175.328 -0.059 0.000 1.126 206 H CA -0.518 55.360 56.048 -0.284 0.000 1.060 206 H CB 0.411 29.804 29.762 -0.614 0.000 1.646 206 H HN 0.183 nan 8.280 nan 0.000 0.571 207 Y N 2.478 122.814 120.300 0.059 0.000 1.938 207 Y HA -0.435 4.115 4.550 -0.000 0.000 0.253 207 Y C 1.802 177.924 175.900 0.370 0.000 1.163 207 Y CA 2.323 60.602 58.100 0.298 0.000 1.086 207 Y CB -0.223 38.365 38.460 0.213 0.000 0.928 207 Y HN 0.226 nan 8.280 nan 0.000 0.493 208 D N -0.393 120.299 120.400 0.487 0.000 2.154 208 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 208 D C 2.336 178.758 176.300 0.204 0.000 1.003 208 D CA 2.108 56.311 54.000 0.338 0.000 0.849 208 D CB -0.548 40.388 40.800 0.226 0.000 0.942 208 D HN 0.408 nan 8.370 nan 0.000 0.446 209 R N -0.854 119.745 120.500 0.165 0.000 2.062 209 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 209 R C 2.394 178.782 176.300 0.147 0.000 1.128 209 R CA 0.665 56.812 56.100 0.079 0.000 0.960 209 R CB -0.504 29.787 30.300 -0.015 0.000 0.855 209 R HN 0.119 nan 8.270 nan 0.000 0.432 210 F N 0.592 120.622 119.950 0.133 0.000 2.043 210 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 210 F C 1.642 177.390 175.800 -0.087 0.000 1.121 210 F CA 1.825 59.896 58.000 0.119 0.000 1.199 210 F CB -0.498 38.429 39.000 -0.121 0.000 0.968 210 F HN -0.024 nan 8.300 nan 0.000 0.478 211 F N -0.158 119.814 119.950 0.036 0.000 2.365 211 F HA -0.097 4.430 4.527 -0.001 0.000 0.300 211 F C 2.881 178.672 175.800 -0.016 0.000 1.090 211 F CA 1.255 59.221 58.000 -0.057 0.000 1.408 211 F CB -1.207 37.653 39.000 -0.234 0.000 1.060 211 F HN 0.101 nan 8.300 nan 0.000 0.534 212 S N -0.094 115.665 115.700 0.099 0.000 2.368 212 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 212 S C 2.127 176.650 174.600 -0.128 0.000 1.030 212 S CA 1.546 59.753 58.200 0.013 0.000 0.999 212 S CB -0.194 62.997 63.200 -0.015 0.000 0.844 212 S HN 0.346 nan 8.310 nan 0.000 0.459 213 E N -0.405 119.590 120.200 -0.341 0.000 2.072 213 E HA -0.085 4.264 4.350 -0.000 0.000 0.190 213 E C 1.815 178.056 176.600 -0.598 0.000 0.982 213 E CA 0.960 56.918 56.400 -0.736 0.000 0.803 213 E CB -0.506 28.273 29.700 -1.535 0.000 0.755 213 E HN 0.754 nan 8.360 nan 0.000 0.453 214 Y N 2.002 121.999 120.300 -0.505 0.000 2.274 214 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 214 Y C 2.426 178.375 175.900 0.082 0.000 1.145 214 Y CA 1.755 59.800 58.100 -0.093 0.000 1.203 214 Y CB 0.123 38.470 38.460 -0.189 0.000 0.984 214 Y HN 0.093 nan 8.280 nan 0.000 0.533 215 E N 0.291 120.642 120.200 0.252 0.000 2.058 215 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 215 E C 1.922 178.650 176.600 0.213 0.000 0.997 215 E CA 1.757 58.325 56.400 0.280 0.000 0.801 215 E CB -0.042 29.802 29.700 0.239 0.000 0.746 215 E HN 0.472 nan 8.360 nan 0.000 0.450 216 K N 0.157 120.590 120.400 0.056 0.000 2.152 216 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 216 K C 2.256 178.889 176.600 0.054 0.000 1.048 216 K CA 1.108 57.414 56.287 0.032 0.000 0.933 216 K CB -0.139 32.324 32.500 -0.061 0.000 0.721 216 K HN 0.245 nan 8.250 nan 0.000 0.447 217 L N 0.740 121.958 121.223 -0.010 0.000 2.093 217 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 217 L C 2.131 178.988 176.870 -0.021 0.000 1.085 217 L CA 0.952 55.759 54.840 -0.056 0.000 0.755 217 L CB -0.405 41.525 42.059 -0.213 0.000 0.904 217 L HN 0.159 nan 8.230 nan 0.000 0.435 218 L N -1.148 120.097 121.223 0.037 0.000 2.465 218 L HA -0.118 4.222 4.340 -0.000 0.000 0.224 218 L C 1.825 178.646 176.870 -0.082 0.000 1.145 218 L CA 0.522 55.376 54.840 0.024 0.000 0.834 218 L CB -0.443 41.684 42.059 0.112 0.000 0.944 218 L HN 0.373 nan 8.230 nan 0.000 0.451 219 H N -1.381 117.705 119.070 0.028 0.000 2.594 219 H HA 0.180 4.735 4.556 -0.001 0.000 0.279 219 H C 1.015 176.348 175.328 0.008 0.000 1.042 219 H CA -0.115 55.945 56.048 0.021 0.000 1.177 219 H CB 0.741 30.514 29.762 0.018 0.000 1.524 219 H HN 0.139 nan 8.280 nan 0.000 0.537 220 S N 1.423 117.171 115.700 0.080 0.000 2.568 220 S HA -0.031 4.438 4.470 -0.000 0.000 0.282 220 S C 0.275 174.898 174.600 0.039 0.000 1.338 220 S CA -0.325 57.902 58.200 0.044 0.000 1.045 220 S CB 0.704 63.908 63.200 0.007 0.000 0.873 220 S HN 0.346 nan 8.310 nan 0.000 0.516 221 E N 3.085 123.308 120.200 0.037 0.000 2.152 221 E HA 0.297 4.647 4.350 -0.000 0.000 0.285 221 E C -0.360 176.258 176.600 0.030 0.000 1.043 221 E CA -0.296 56.125 56.400 0.035 0.000 0.839 221 E CB 0.390 30.109 29.700 0.031 0.000 1.069 221 E HN 0.598 nan 8.360 nan 0.000 0.399 222 N N 3.511 122.235 118.700 0.039 0.000 8.283 222 N HA -0.160 4.580 4.740 -0.000 0.000 0.077 222 N C -0.630 174.906 175.510 0.043 0.000 0.911 222 N CA -0.086 52.987 53.050 0.038 0.000 1.422 222 N CB -0.885 37.615 38.487 0.022 0.000 1.096 222 N HN 0.545 nan 8.380 nan 0.000 1.432 223 Y N 3.517 123.788 120.300 -0.048 0.000 2.139 223 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 223 Y C 1.725 177.595 175.900 -0.050 0.000 1.179 223 Y CA 2.806 60.878 58.100 -0.045 0.000 1.161 223 Y CB 0.050 38.475 38.460 -0.059 0.000 0.970 223 Y HN 0.370 nan 8.280 nan 0.000 0.511 224 V N -0.703 119.163 119.914 -0.079 0.000 2.323 224 V HA -0.264 3.855 4.120 -0.000 0.000 0.244 224 V C 2.255 178.230 176.094 -0.197 0.000 1.041 224 V CA 2.188 64.400 62.300 -0.146 0.000 1.025 224 V CB -1.151 30.682 31.823 0.017 0.000 0.656 224 V HN 0.467 nan 8.190 nan 0.000 0.451 225 T N -0.016 114.460 114.554 -0.130 0.000 2.607 225 T HA -0.322 4.028 4.350 -0.000 0.000 0.267 225 T C 1.947 176.547 174.700 -0.166 0.000 1.049 225 T CA 2.201 64.205 62.100 -0.160 0.000 1.162 225 T CB -0.275 68.550 68.868 -0.070 0.000 0.863 225 T HN 0.417 nan 8.240 nan 0.000 0.424 226 K N 0.712 121.034 120.400 -0.129 0.000 2.009 226 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 226 K C 2.597 179.116 176.600 -0.135 0.000 1.049 226 K CA 1.440 57.661 56.287 -0.109 0.000 0.929 226 K CB -0.133 32.315 32.500 -0.086 0.000 0.714 226 K HN 0.164 nan 8.250 nan 0.000 0.440 227 R N 0.600 120.944 120.500 -0.260 0.000 2.070 227 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 227 R C 2.354 178.583 176.300 -0.119 0.000 1.137 227 R CA 1.915 57.867 56.100 -0.248 0.000 0.945 227 R CB -0.135 29.863 30.300 -0.502 0.000 0.845 227 R HN 0.337 nan 8.270 nan 0.000 0.430 228 Q N -0.237 119.449 119.800 -0.190 0.000 2.030 228 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 228 Q C 2.263 178.284 176.000 0.036 0.000 0.986 228 Q CA 2.118 57.809 55.803 -0.186 0.000 0.843 228 Q CB -0.065 28.286 28.738 -0.646 0.000 0.904 228 Q HN 0.303 nan 8.270 nan 0.000 0.420 229 S N 0.920 116.627 115.700 0.011 0.000 2.387 229 S HA -0.164 4.306 4.470 -0.000 0.000 0.230 229 S C 1.793 176.606 174.600 0.354 0.000 1.035 229 S CA 0.988 59.326 58.200 0.229 0.000 1.014 229 S CB -0.250 62.920 63.200 -0.050 0.000 0.836 229 S HN 0.209 nan 8.310 nan 0.000 0.466 230 L N 1.853 123.202 121.223 0.210 0.000 2.027 230 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 230 L C 2.186 179.206 176.870 0.249 0.000 1.074 230 L CA 1.842 56.824 54.840 0.235 0.000 0.745 230 L CB -0.670 41.482 42.059 0.154 0.000 0.898 230 L HN 0.128 nan 8.230 nan 0.000 0.433 231 K N -0.913 119.614 120.400 0.211 0.000 2.044 231 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 231 K C 2.153 178.889 176.600 0.227 0.000 1.049 231 K CA 2.081 58.493 56.287 0.208 0.000 0.927 231 K CB -0.368 32.236 32.500 0.175 0.000 0.713 231 K HN 0.292 nan 8.250 nan 0.000 0.443 232 L N 1.027 122.429 121.223 0.297 0.000 2.093 232 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 232 L C 2.043 179.046 176.870 0.222 0.000 1.085 232 L CA 1.225 56.240 54.840 0.292 0.000 0.755 232 L CB -0.581 41.741 42.059 0.439 0.000 0.904 232 L HN 0.237 nan 8.230 nan 0.000 0.435 233 L N 0.120 121.510 121.223 0.279 0.000 2.013 233 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 233 L C 2.352 179.266 176.870 0.074 0.000 1.073 233 L CA 2.307 57.215 54.840 0.113 0.000 0.753 233 L CB -1.525 40.651 42.059 0.194 0.000 0.890 233 L HN 0.343 nan 8.230 nan 0.000 0.432 234 G N -1.516 107.367 108.800 0.138 0.000 2.418 234 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.217 234 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.217 234 G C 1.461 176.418 174.900 0.096 0.000 1.158 234 G CA 0.820 45.997 45.100 0.128 0.000 0.771 234 G HN 0.540 nan 8.290 nan 0.000 0.545 235 E N -0.091 120.169 120.200 0.100 0.000 2.110 235 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 235 E C 2.563 179.196 176.600 0.055 0.000 0.988 235 E CA 0.371 56.818 56.400 0.078 0.000 0.804 235 E CB -0.143 29.607 29.700 0.083 0.000 0.745 235 E HN 0.378 nan 8.360 nan 0.000 0.458 236 L N 0.416 121.664 121.223 0.040 0.000 2.027 236 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 236 L C 2.367 179.251 176.870 0.023 0.000 1.074 236 L CA 0.969 55.819 54.840 0.017 0.000 0.745 236 L CB -0.307 41.744 42.059 -0.013 0.000 0.898 236 L HN 0.196 nan 8.230 nan 0.000 0.433 237 L N -0.927 120.298 121.223 0.004 0.000 2.141 237 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 237 L C 2.236 179.118 176.870 0.020 0.000 1.094 237 L CA 0.496 55.326 54.840 -0.017 0.000 0.763 237 L CB -0.270 41.753 42.059 -0.062 0.000 0.908 237 L HN 0.277 nan 8.230 nan 0.000 0.437 238 L N -0.864 120.386 121.223 0.046 0.000 2.418 238 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 238 L C 0.911 177.829 176.870 0.080 0.000 1.125 238 L CA 0.840 55.719 54.840 0.065 0.000 0.835 238 L CB -0.848 41.253 42.059 0.069 0.000 0.953 238 L HN 0.211 nan 8.230 nan 0.000 0.454 239 D N 0.827 121.277 120.400 0.085 0.000 2.412 239 D HA -0.058 4.581 4.640 -0.000 0.000 0.257 239 D C 1.252 177.632 176.300 0.134 0.000 1.217 239 D CA 0.057 54.126 54.000 0.115 0.000 0.897 239 D CB 0.916 41.789 40.800 0.123 0.000 1.132 239 D HN 0.096 nan 8.370 nan 0.000 0.493 240 R N 2.363 122.921 120.500 0.097 0.000 2.170 240 R HA -0.204 4.135 4.340 -0.000 0.000 0.242 240 R C 1.522 177.834 176.300 0.021 0.000 1.145 240 R CA 1.255 57.383 56.100 0.048 0.000 0.984 240 R CB -0.203 30.056 30.300 -0.069 0.000 0.869 240 R HN 0.632 nan 8.270 nan 0.000 0.455 241 H N -0.168 118.942 119.070 0.067 0.000 2.422 241 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 241 H C 0.983 176.364 175.328 0.089 0.000 1.098 241 H CA 1.220 57.306 56.048 0.063 0.000 1.315 241 H CB 0.026 29.811 29.762 0.038 0.000 1.382 241 H HN 0.140 nan 8.280 nan 0.000 0.523 242 N N 0.175 118.996 118.700 0.202 0.000 2.295 242 N HA -0.021 4.719 4.740 -0.000 0.000 0.221 242 N C 0.860 176.445 175.510 0.125 0.000 1.129 242 N CA -0.085 53.051 53.050 0.143 0.000 0.836 242 N CB -0.277 38.270 38.487 0.101 0.000 1.040 242 N HN 0.246 nan 8.380 nan 0.000 0.494 243 F N 1.832 121.791 119.950 0.014 0.000 2.087 243 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 243 F C 1.970 177.760 175.800 -0.016 0.000 1.100 243 F CA 1.565 59.558 58.000 -0.011 0.000 1.226 243 F CB -0.421 38.563 39.000 -0.027 0.000 0.983 243 F HN 0.008 nan 8.300 nan 0.000 0.479 244 T N 0.588 115.140 114.554 -0.003 0.000 2.951 244 T HA -0.076 4.273 4.350 -0.000 0.000 0.268 244 T C 1.871 176.504 174.700 -0.112 0.000 1.073 244 T CA 1.362 63.405 62.100 -0.095 0.000 1.134 244 T CB -0.261 68.627 68.868 0.033 0.000 0.884 244 T HN 0.137 nan 8.240 nan 0.000 0.479 245 I N 1.283 121.841 120.570 -0.019 0.000 2.286 245 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 245 I C 2.376 178.480 176.117 -0.022 0.000 1.104 245 I CA 1.071 62.411 61.300 0.067 0.000 1.397 245 I CB -0.452 37.657 38.000 0.180 0.000 1.072 245 I HN 0.256 nan 8.210 nan 0.000 0.417 246 M N 0.268 119.800 119.600 -0.114 0.000 2.086 246 M HA -0.236 4.243 4.480 -0.000 0.000 0.261 246 M C 2.483 178.631 176.300 -0.254 0.000 1.067 246 M CA 2.531 57.727 55.300 -0.174 0.000 1.116 246 M CB -0.496 31.980 32.600 -0.206 0.000 1.348 246 M HN 0.441 nan 8.290 nan 0.000 0.407 247 T N -1.540 112.790 114.554 -0.373 0.000 2.915 247 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 247 T C 1.797 176.330 174.700 -0.277 0.000 1.071 247 T CA 1.601 63.480 62.100 -0.369 0.000 1.132 247 T CB -0.330 68.274 68.868 -0.439 0.000 0.878 247 T HN 0.514 nan 8.240 nan 0.000 0.479 248 K N -0.635 119.608 120.400 -0.261 0.000 2.025 248 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 248 K C 2.139 178.608 176.600 -0.219 0.000 1.049 248 K CA 1.180 57.285 56.287 -0.304 0.000 0.933 248 K CB -0.429 31.756 32.500 -0.524 0.000 0.714 248 K HN 0.468 nan 8.250 nan 0.000 0.438 249 Y N 1.557 121.708 120.300 -0.248 0.000 2.145 249 Y HA -0.166 4.383 4.550 -0.000 0.000 0.286 249 Y C 1.715 177.461 175.900 -0.257 0.000 1.145 249 Y CA 1.906 59.892 58.100 -0.190 0.000 1.148 249 Y CB -0.004 38.307 38.460 -0.248 0.000 0.981 249 Y HN 0.180 nan 8.280 nan 0.000 0.507 250 I N -1.209 119.131 120.570 -0.383 0.000 3.564 250 I HA 0.042 4.212 4.170 -0.000 0.000 0.294 250 I C 1.604 177.486 176.117 -0.392 0.000 1.289 250 I CA 1.151 61.931 61.300 -0.866 0.000 1.325 250 I CB -0.415 36.987 38.000 -0.997 0.000 1.039 250 I HN 0.246 nan 8.210 nan 0.000 0.474 251 S N -0.262 115.296 115.700 -0.237 0.000 2.535 251 S HA 0.242 4.712 4.470 -0.000 0.000 0.214 251 S C 0.673 175.227 174.600 -0.077 0.000 0.980 251 S CA -0.422 57.696 58.200 -0.136 0.000 0.907 251 S CB 0.002 63.111 63.200 -0.151 0.000 0.790 251 S HN 0.237 nan 8.310 nan 0.000 0.510 252 K N 2.290 122.641 120.400 -0.081 0.000 2.183 252 K HA 0.381 4.701 4.320 -0.000 0.000 0.274 252 K C -2.336 174.258 176.600 -0.009 0.000 1.009 252 K CA -2.486 53.762 56.287 -0.065 0.000 0.888 252 K CB 1.265 33.697 32.500 -0.112 0.000 1.078 252 K HN -0.038 nan 8.250 nan 0.000 0.459 253 P HA -0.142 nan 4.420 nan 0.000 0.217 253 P C 0.823 178.102 177.300 -0.035 0.000 1.150 253 P CA 1.176 64.266 63.100 -0.016 0.000 0.832 253 P CB 0.451 32.139 31.700 -0.020 0.000 0.787 254 E N -0.281 119.901 120.200 -0.031 0.000 2.077 254 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 254 E C 1.697 178.275 176.600 -0.036 0.000 0.989 254 E CA 1.017 57.404 56.400 -0.021 0.000 0.800 254 E CB -1.009 28.693 29.700 0.004 0.000 0.746 254 E HN 0.338 nan 8.360 nan 0.000 0.452 255 N N 1.026 119.676 118.700 -0.083 0.000 2.166 255 N HA -0.144 4.595 4.740 -0.000 0.000 0.186 255 N C 1.960 177.366 175.510 -0.173 0.000 1.019 255 N CA 0.578 53.558 53.050 -0.116 0.000 0.856 255 N CB -0.384 37.790 38.487 -0.521 0.000 0.993 255 N HN 0.124 nan 8.380 nan 0.000 0.426 256 L N 1.606 122.652 121.223 -0.295 0.000 2.044 256 L HA -0.030 4.309 4.340 -0.000 0.000 0.205 256 L C 1.910 178.581 176.870 -0.331 0.000 1.075 256 L CA 1.666 56.103 54.840 -0.672 0.000 0.747 256 L CB -0.492 41.314 42.059 -0.422 0.000 0.903 256 L HN -0.055 nan 8.230 nan 0.000 0.435 257 K N -0.666 119.632 120.400 -0.170 0.000 2.034 257 K HA -0.251 4.068 4.320 -0.000 0.000 0.214 257 K C 2.057 178.595 176.600 -0.104 0.000 1.051 257 K CA 2.003 58.223 56.287 -0.112 0.000 0.931 257 K CB -0.704 31.761 32.500 -0.058 0.000 0.715 257 K HN 0.282 nan 8.250 nan 0.000 0.446 258 L N 1.119 122.304 121.223 -0.063 0.000 1.994 258 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 258 L C 2.168 179.000 176.870 -0.063 0.000 1.071 258 L CA 1.768 56.592 54.840 -0.027 0.000 0.745 258 L CB -0.461 41.634 42.059 0.060 0.000 0.892 258 L HN 0.164 nan 8.230 nan 0.000 0.431 259 M N -1.138 118.419 119.600 -0.072 0.000 2.082 259 M HA -0.277 4.203 4.480 -0.000 0.000 0.258 259 M C 2.406 178.613 176.300 -0.155 0.000 1.069 259 M CA 1.999 57.261 55.300 -0.062 0.000 1.102 259 M CB -1.231 31.331 32.600 -0.064 0.000 1.336 259 M HN 0.370 nan 8.290 nan 0.000 0.404 260 M N -0.135 119.329 119.600 -0.227 0.000 2.149 260 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 260 M C 1.728 177.854 176.300 -0.290 0.000 1.064 260 M CA 1.362 56.456 55.300 -0.344 0.000 1.102 260 M CB -0.540 31.883 32.600 -0.294 0.000 1.369 260 M HN 0.307 nan 8.290 nan 0.000 0.408 261 N N 0.427 119.019 118.700 -0.180 0.000 2.171 261 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 261 N C 1.684 177.140 175.510 -0.090 0.000 1.021 261 N CA 1.178 54.150 53.050 -0.130 0.000 0.854 261 N CB -0.377 38.062 38.487 -0.079 0.000 0.994 261 N HN 0.369 nan 8.380 nan 0.000 0.426 262 L N 0.902 122.083 121.223 -0.070 0.000 2.353 262 L HA -0.056 4.284 4.340 -0.000 0.000 0.220 262 L C 2.018 178.909 176.870 0.036 0.000 1.133 262 L CA 0.383 55.218 54.840 -0.009 0.000 0.798 262 L CB -0.357 41.710 42.059 0.013 0.000 0.922 262 L HN 0.103 nan 8.230 nan 0.000 0.445 263 L N -0.573 120.627 121.223 -0.038 0.000 2.265 263 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 263 L C 2.047 179.029 176.870 0.187 0.000 1.117 263 L CA 1.089 55.940 54.840 0.017 0.000 0.782 263 L CB -0.249 41.653 42.059 -0.263 0.000 0.914 263 L HN 0.211 nan 8.230 nan 0.000 0.441 264 R N -0.689 119.852 120.500 0.069 0.000 2.507 264 R HA 0.087 4.427 4.340 -0.000 0.000 0.298 264 R C -0.124 176.244 176.300 0.112 0.000 0.999 264 R CA -0.296 55.876 56.100 0.120 0.000 1.082 264 R CB 0.009 30.311 30.300 0.004 0.000 1.246 264 R HN 0.147 nan 8.270 nan 0.000 0.553 265 D N 0.842 121.313 120.400 0.118 0.000 2.423 265 D HA -0.063 4.577 4.640 -0.000 0.000 0.238 265 D C 1.176 177.548 176.300 0.120 0.000 1.142 265 D CA 0.295 54.358 54.000 0.104 0.000 0.884 265 D CB 1.134 41.998 40.800 0.106 0.000 1.199 265 D HN -0.258 nan 8.370 nan 0.000 0.438 266 K N 1.045 121.502 120.400 0.096 0.000 2.173 266 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 266 K C 0.348 177.010 176.600 0.103 0.000 1.046 266 K CA 0.886 57.225 56.287 0.087 0.000 0.929 266 K CB -0.175 32.365 32.500 0.067 0.000 0.720 266 K HN 0.261 nan 8.250 nan 0.000 0.453 267 S N 0.195 115.982 115.700 0.144 0.000 2.416 267 S HA 0.121 4.590 4.470 -0.000 0.000 0.287 267 S C 0.983 175.681 174.600 0.163 0.000 1.139 267 S CA -0.604 57.705 58.200 0.182 0.000 1.058 267 S CB 0.739 64.131 63.200 0.319 0.000 0.967 267 S HN 0.366 nan 8.310 nan 0.000 0.495 268 R N 4.510 125.077 120.500 0.112 0.000 2.139 268 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 268 R C 0.877 177.245 176.300 0.113 0.000 1.145 268 R CA 2.162 58.306 56.100 0.073 0.000 0.976 268 R CB -0.306 29.985 30.300 -0.015 0.000 0.866 268 R HN 0.628 nan 8.270 nan 0.000 0.449 269 N N 0.553 119.330 118.700 0.129 0.000 2.207 269 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 269 N C 1.874 177.521 175.510 0.228 0.000 1.020 269 N CA 1.225 54.366 53.050 0.152 0.000 0.858 269 N CB -0.213 38.340 38.487 0.110 0.000 0.991 269 N HN 0.239 nan 8.380 nan 0.000 0.427 270 I N 2.000 122.674 120.570 0.173 0.000 2.151 270 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 270 I C 2.580 178.838 176.117 0.235 0.000 1.080 270 I CA 1.349 62.740 61.300 0.152 0.000 1.339 270 I CB -0.373 37.680 38.000 0.088 0.000 1.039 270 I HN 0.312 nan 8.210 nan 0.000 0.409 271 Q N 0.469 120.438 119.800 0.282 0.000 2.124 271 Q HA -0.264 4.075 4.340 -0.000 0.000 0.202 271 Q C 2.310 178.629 176.000 0.532 0.000 0.977 271 Q CA 1.819 57.853 55.803 0.387 0.000 0.850 271 Q CB -0.869 28.152 28.738 0.472 0.000 0.901 271 Q HN 0.510 nan 8.270 nan 0.000 0.429 272 F N 2.381 122.531 119.950 0.333 0.000 2.134 272 F HA -0.143 4.384 4.527 -0.001 0.000 0.299 272 F C 2.046 178.102 175.800 0.427 0.000 1.097 272 F CA 1.630 59.820 58.000 0.317 0.000 1.264 272 F CB 0.141 39.187 39.000 0.076 0.000 1.001 272 F HN 0.006 nan 8.300 nan 0.000 0.479 273 E N 0.621 121.082 120.200 0.434 0.000 2.107 273 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 273 E C 2.469 179.243 176.600 0.291 0.000 0.982 273 E CA 1.012 57.619 56.400 0.346 0.000 0.809 273 E CB -0.939 28.944 29.700 0.304 0.000 0.756 273 E HN 0.484 nan 8.360 nan 0.000 0.459 274 A N 1.329 124.308 122.820 0.264 0.000 1.908 274 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 274 A C 2.083 179.798 177.584 0.218 0.000 1.181 274 A CA 1.422 53.587 52.037 0.213 0.000 0.627 274 A CB -0.951 18.140 19.000 0.151 0.000 0.818 274 A HN 0.291 nan 8.150 nan 0.000 0.445 275 F N 0.152 120.135 119.950 0.055 0.000 2.126 275 F HA -0.246 4.280 4.527 -0.001 0.000 0.299 275 F C 2.444 178.232 175.800 -0.020 0.000 1.096 275 F CA 2.294 60.282 58.000 -0.021 0.000 1.255 275 F CB -0.222 38.752 39.000 -0.043 0.000 0.997 275 F HN 0.381 nan 8.300 nan 0.000 0.479 276 H N -0.907 118.308 119.070 0.242 0.000 2.495 276 H HA -0.018 4.538 4.556 -0.000 0.000 0.287 276 H C 2.429 177.826 175.328 0.115 0.000 1.033 276 H CA 1.504 57.636 56.048 0.140 0.000 1.307 276 H CB -0.286 29.545 29.762 0.114 0.000 1.401 276 H HN 0.258 nan 8.280 nan 0.000 0.555 277 V N 0.746 120.819 119.914 0.265 0.000 2.488 277 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 277 V C 2.243 178.555 176.094 0.363 0.000 1.046 277 V CA 1.120 63.600 62.300 0.300 0.000 1.053 277 V CB -0.729 31.310 31.823 0.360 0.000 0.679 277 V HN 0.203 nan 8.190 nan 0.000 0.458 278 F N 2.617 122.608 119.950 0.069 0.000 2.102 278 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 278 F C 2.549 178.322 175.800 -0.045 0.000 1.105 278 F CA 2.281 60.259 58.000 -0.036 0.000 1.239 278 F CB -0.392 38.463 39.000 -0.242 0.000 0.991 278 F HN 0.196 nan 8.300 nan 0.000 0.474 279 K N 0.046 120.263 120.400 -0.304 0.000 2.160 279 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 279 K C 1.667 178.143 176.600 -0.207 0.000 1.047 279 K CA 2.121 58.193 56.287 -0.360 0.000 0.930 279 K CB -1.139 31.202 32.500 -0.266 0.000 0.720 279 K HN 0.312 nan 8.250 nan 0.000 0.450 280 V N 0.645 120.514 119.914 -0.074 0.000 2.453 280 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 280 V C 2.087 178.091 176.094 -0.150 0.000 1.048 280 V CA 1.418 63.672 62.300 -0.076 0.000 1.049 280 V CB -0.779 31.013 31.823 -0.052 0.000 0.672 280 V HN 0.167 nan 8.190 nan 0.000 0.457 281 F N 0.263 120.075 119.950 -0.230 0.000 2.126 281 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 281 F C 2.337 177.951 175.800 -0.310 0.000 1.096 281 F CA 1.792 59.642 58.000 -0.249 0.000 1.255 281 F CB -0.736 38.097 39.000 -0.279 0.000 0.997 281 F HN -0.059 nan 8.300 nan 0.000 0.479 282 V N -0.599 119.154 119.914 -0.268 0.000 2.407 282 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 282 V C 2.421 178.388 176.094 -0.212 0.000 1.041 282 V CA 1.559 63.671 62.300 -0.313 0.000 1.040 282 V CB -1.127 30.396 31.823 -0.500 0.000 0.671 282 V HN 0.329 nan 8.190 nan 0.000 0.455 283 A N 0.233 122.948 122.820 -0.175 0.000 2.119 283 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 283 A C 1.331 178.876 177.584 -0.066 0.000 1.153 283 A CA 0.517 52.495 52.037 -0.098 0.000 0.692 283 A CB -0.728 18.267 19.000 -0.009 0.000 0.799 283 A HN 0.559 nan 8.150 nan 0.000 0.458 284 N N 1.062 119.706 118.700 -0.094 0.000 2.301 284 N HA -0.010 4.730 4.740 -0.000 0.000 0.267 284 N C -1.759 173.714 175.510 -0.062 0.000 1.304 284 N CA -1.055 51.943 53.050 -0.087 0.000 0.851 284 N CB 0.903 39.312 38.487 -0.131 0.000 1.070 284 N HN 0.143 nan 8.380 nan 0.000 0.483 285 P HA 0.104 nan 4.420 nan 0.000 0.255 285 P C -0.684 176.600 177.300 -0.027 0.000 1.248 285 P CA 0.409 63.496 63.100 -0.022 0.000 0.807 285 P CB 0.358 32.060 31.700 0.003 0.000 1.150 286 N N 0.651 119.327 118.700 -0.040 0.000 2.696 286 N HA 0.150 4.890 4.740 -0.000 0.000 0.308 286 N C -0.263 175.212 175.510 -0.058 0.000 1.915 286 N CA -0.181 52.843 53.050 -0.042 0.000 0.906 286 N CB 0.644 39.109 38.487 -0.037 0.000 1.284 286 N HN 0.132 nan 8.380 nan 0.000 0.488 287 K N 0.592 120.959 120.400 -0.054 0.000 2.270 287 K HA 0.170 4.490 4.320 -0.000 0.000 0.276 287 K C 0.870 177.443 176.600 -0.045 0.000 1.023 287 K CA -0.083 56.172 56.287 -0.053 0.000 0.955 287 K CB 0.780 33.252 32.500 -0.047 0.000 0.975 287 K HN 0.247 nan 8.250 nan 0.000 0.471 288 T N -0.771 113.757 114.554 -0.044 0.000 2.899 288 T HA 0.037 4.386 4.350 -0.000 0.000 0.284 288 T C 1.187 175.870 174.700 -0.029 0.000 1.004 288 T CA -0.680 61.397 62.100 -0.039 0.000 1.043 288 T CB 1.500 70.341 68.868 -0.045 0.000 1.013 288 T HN 0.490 nan 8.240 nan 0.000 0.518 289 Q N 1.178 120.962 119.800 -0.027 0.000 2.061 289 Q HA 0.039 4.379 4.340 -0.000 0.000 0.204 289 Q C -0.827 175.162 176.000 -0.020 0.000 0.984 289 Q CA 1.914 57.703 55.803 -0.022 0.000 0.846 289 Q CB -1.598 27.128 28.738 -0.021 0.000 0.902 289 Q HN 0.622 nan 8.270 nan 0.000 0.421 290 P HA -0.194 nan 4.420 nan 0.000 0.216 290 P C 0.848 178.140 177.300 -0.013 0.000 1.154 290 P CA 1.152 64.241 63.100 -0.018 0.000 0.865 290 P CB -0.070 31.618 31.700 -0.020 0.000 0.789 291 I N -1.751 118.815 120.570 -0.007 0.000 2.252 291 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 291 I C 2.259 178.373 176.117 -0.005 0.000 1.102 291 I CA 1.367 62.671 61.300 0.008 0.000 1.385 291 I CB -1.379 36.637 38.000 0.027 0.000 1.064 291 I HN -0.011 nan 8.210 nan 0.000 0.414 292 L N 0.778 121.992 121.223 -0.014 0.000 2.109 292 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 292 L C 2.081 178.940 176.870 -0.017 0.000 1.086 292 L CA 1.654 56.483 54.840 -0.020 0.000 0.760 292 L CB -0.533 41.512 42.059 -0.023 0.000 0.910 292 L HN 0.168 nan 8.230 nan 0.000 0.437 293 D N -0.409 119.981 120.400 -0.017 0.000 2.144 293 D HA -0.189 4.450 4.640 -0.000 0.000 0.199 293 D C 2.278 178.567 176.300 -0.018 0.000 0.984 293 D CA 1.528 55.518 54.000 -0.017 0.000 0.834 293 D CB -0.033 40.757 40.800 -0.017 0.000 0.955 293 D HN 0.396 nan 8.370 nan 0.000 0.465 294 I N 0.612 121.171 120.570 -0.018 0.000 2.133 294 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 294 I C 2.484 178.591 176.117 -0.016 0.000 1.074 294 I CA 0.699 61.986 61.300 -0.022 0.000 1.342 294 I CB -0.230 37.754 38.000 -0.028 0.000 1.053 294 I HN -0.053 nan 8.210 nan 0.000 0.404 295 L N -0.143 121.076 121.223 -0.008 0.000 2.079 295 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 295 L C 2.557 179.425 176.870 -0.004 0.000 1.081 295 L CA 0.967 55.809 54.840 0.003 0.000 0.752 295 L CB -0.578 41.476 42.059 -0.008 0.000 0.896 295 L HN 0.286 nan 8.230 nan 0.000 0.433 296 L N 0.125 121.341 121.223 -0.011 0.000 2.027 296 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 296 L C 2.561 179.424 176.870 -0.011 0.000 1.074 296 L CA 1.678 56.511 54.840 -0.011 0.000 0.745 296 L CB -0.908 41.144 42.059 -0.013 0.000 0.898 296 L HN 0.163 nan 8.230 nan 0.000 0.433 297 K N -0.407 119.984 120.400 -0.015 0.000 2.127 297 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 297 K C 1.099 177.687 176.600 -0.019 0.000 1.047 297 K CA 1.602 57.879 56.287 -0.017 0.000 0.927 297 K CB 0.028 32.514 32.500 -0.022 0.000 0.716 297 K HN 0.392 nan 8.250 nan 0.000 0.450 298 N N 0.158 118.846 118.700 -0.020 0.000 2.238 298 N HA -0.043 4.697 4.740 -0.000 0.000 0.222 298 N C 0.786 176.292 175.510 -0.008 0.000 1.133 298 N CA -0.011 53.023 53.050 -0.026 0.000 0.854 298 N CB 0.736 39.194 38.487 -0.049 0.000 1.041 298 N HN 0.335 nan 8.380 nan 0.000 0.510 299 Q N 1.543 121.343 119.800 0.000 0.000 2.045 299 Q HA -0.172 4.167 4.340 -0.000 0.000 0.206 299 Q C 1.984 177.995 176.000 0.018 0.000 0.991 299 Q CA 2.043 57.852 55.803 0.011 0.000 0.851 299 Q CB 0.031 28.772 28.738 0.005 0.000 0.911 299 Q HN 0.362 nan 8.270 nan 0.000 0.418 300 A N 0.930 123.758 122.820 0.013 0.000 1.873 300 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 300 A C 1.982 179.586 177.584 0.032 0.000 1.193 300 A CA 2.121 54.170 52.037 0.020 0.000 0.629 300 A CB -0.519 18.489 19.000 0.013 0.000 0.826 300 A HN 0.394 nan 8.150 nan 0.000 0.447 301 K N -0.551 119.861 120.400 0.021 0.000 2.057 301 K HA 0.066 4.385 4.320 -0.000 0.000 0.206 301 K C 1.925 178.567 176.600 0.070 0.000 1.050 301 K CA 1.147 57.454 56.287 0.033 0.000 0.935 301 K CB -0.352 32.138 32.500 -0.017 0.000 0.715 301 K HN 0.438 nan 8.250 nan 0.000 0.439 302 L N 1.031 122.279 121.223 0.042 0.000 2.012 302 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 302 L C 2.364 179.318 176.870 0.139 0.000 1.073 302 L CA 1.297 56.188 54.840 0.084 0.000 0.748 302 L CB -0.446 41.658 42.059 0.075 0.000 0.891 302 L HN 0.196 nan 8.230 nan 0.000 0.431 303 I N -0.398 120.229 120.570 0.095 0.000 2.151 303 I HA -0.353 3.816 4.170 -0.000 0.000 0.243 303 I C 2.629 178.805 176.117 0.098 0.000 1.080 303 I CA 1.687 63.038 61.300 0.085 0.000 1.339 303 I CB -0.306 37.727 38.000 0.055 0.000 1.039 303 I HN 0.388 nan 8.210 nan 0.000 0.409 304 E N 0.800 121.062 120.200 0.105 0.000 2.028 304 E HA -0.249 4.101 4.350 -0.000 0.000 0.190 304 E C 2.247 178.929 176.600 0.138 0.000 0.984 304 E CA 1.129 57.591 56.400 0.103 0.000 0.800 304 E CB -0.176 29.580 29.700 0.092 0.000 0.758 304 E HN 0.350 nan 8.360 nan 0.000 0.448 305 F N 1.555 121.525 119.950 0.033 0.000 2.043 305 F HA -0.277 4.249 4.527 -0.001 0.000 0.297 305 F C 1.998 177.857 175.800 0.097 0.000 1.118 305 F CA 1.799 59.826 58.000 0.045 0.000 1.202 305 F CB -0.282 38.709 39.000 -0.015 0.000 0.965 305 F HN 0.022 nan 8.300 nan 0.000 0.482 306 L N -0.332 120.992 121.223 0.167 0.000 2.079 306 L HA -0.253 4.086 4.340 -0.000 0.000 0.210 306 L C 2.312 179.226 176.870 0.074 0.000 1.081 306 L CA 1.528 56.439 54.840 0.118 0.000 0.752 306 L CB -0.855 41.328 42.059 0.206 0.000 0.896 306 L HN 0.113 nan 8.230 nan 0.000 0.433 307 S N -0.481 115.252 115.700 0.056 0.000 2.555 307 S HA -0.103 4.366 4.470 -0.000 0.000 0.230 307 S C 1.610 176.213 174.600 0.005 0.000 0.978 307 S CA 0.966 59.186 58.200 0.034 0.000 0.934 307 S CB -0.109 63.115 63.200 0.040 0.000 0.766 307 S HN 0.537 nan 8.310 nan 0.000 0.533 308 K N -0.163 120.217 120.400 -0.033 0.000 2.450 308 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 308 K C 0.070 176.611 176.600 -0.097 0.000 1.148 308 K CA -0.467 55.785 56.287 -0.059 0.000 1.014 308 K CB -0.068 32.399 32.500 -0.054 0.000 0.966 308 K HN 0.131 nan 8.250 nan 0.000 0.566 309 F N 5.404 125.156 119.950 -0.330 0.000 2.571 309 F HA -0.016 4.510 4.527 -0.001 0.000 0.390 309 F C 0.020 175.766 175.800 -0.090 0.000 1.043 309 F CA 0.882 58.667 58.000 -0.358 0.000 1.164 309 F CB -0.124 38.653 39.000 -0.371 0.000 1.049 309 F HN 0.284 nan 8.300 nan 0.000 0.552 310 Q N 3.693 123.141 119.800 -0.586 0.000 2.431 310 Q HA -0.379 3.961 4.340 -0.000 0.000 0.344 310 Q C 0.832 176.741 176.000 -0.152 0.000 1.384 310 Q CA 0.638 56.180 55.803 -0.435 0.000 0.984 310 Q CB -1.420 26.928 28.738 -0.651 0.000 1.204 310 Q HN 0.716 nan 8.270 nan 0.000 0.392 311 N N 1.718 120.357 118.700 -0.102 0.000 2.205 311 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 311 N C 0.209 175.702 175.510 -0.028 0.000 1.015 311 N CA 1.491 54.517 53.050 -0.038 0.000 0.862 311 N CB 0.018 38.484 38.487 -0.035 0.000 0.986 311 N HN 0.633 nan 8.380 nan 0.000 0.429 312 D N 0.946 121.311 120.400 -0.059 0.000 2.343 312 D HA 0.170 4.810 4.640 -0.000 0.000 0.255 312 D C 0.298 176.557 176.300 -0.068 0.000 1.187 312 D CA 0.257 54.223 54.000 -0.057 0.000 0.875 312 D CB 1.377 42.135 40.800 -0.071 0.000 1.136 312 D HN 0.017 nan 8.370 nan 0.000 0.469 319 F N 2.281 122.329 119.950 0.163 0.000 2.171 319 F HA 0.049 4.576 4.527 -0.001 0.000 0.300 319 F C 1.362 177.246 175.800 0.140 0.000 1.090 319 F CA 2.243 60.358 58.000 0.191 0.000 1.293 319 F CB -0.234 38.888 39.000 0.203 0.000 1.013 319 F HN 0.220 nan 8.300 nan 0.000 0.486 320 N N 0.377 119.056 118.700 -0.036 0.000 2.289 320 N HA -0.192 4.548 4.740 -0.000 0.000 0.184 320 N C 1.261 176.740 175.510 -0.051 0.000 1.016 320 N CA 1.528 54.505 53.050 -0.121 0.000 0.872 320 N CB -0.421 38.072 38.487 0.011 0.000 0.973 320 N HN 0.408 nan 8.380 nan 0.000 0.433 321 D N 0.898 121.313 120.400 0.024 0.000 2.149 321 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 321 D C 1.669 178.024 176.300 0.092 0.000 0.972 321 D CA 0.867 54.902 54.000 0.059 0.000 0.835 321 D CB 0.215 41.059 40.800 0.072 0.000 0.966 321 D HN 0.285 nan 8.370 nan 0.000 0.476 322 E N -0.235 120.028 120.200 0.106 0.000 2.112 322 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 322 E C 1.901 178.620 176.600 0.197 0.000 0.979 322 E CA 0.573 57.092 56.400 0.198 0.000 0.814 322 E CB 0.173 30.058 29.700 0.308 0.000 0.762 322 E HN 0.126 nan 8.360 nan 0.000 0.460 323 K N -0.045 120.392 120.400 0.062 0.000 2.152 323 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 323 K C 2.082 178.735 176.600 0.088 0.000 1.048 323 K CA 1.570 57.906 56.287 0.081 0.000 0.933 323 K CB -0.000 32.414 32.500 -0.143 0.000 0.721 323 K HN 0.044 nan 8.250 nan 0.000 0.447 324 T N -0.168 114.433 114.554 0.078 0.000 2.770 324 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 324 T C 1.440 176.231 174.700 0.152 0.000 1.039 324 T CA 1.030 63.188 62.100 0.096 0.000 1.142 324 T CB -0.397 68.520 68.868 0.082 0.000 0.868 324 T HN 0.205 nan 8.240 nan 0.000 0.435 325 Y N 1.769 122.089 120.300 0.033 0.000 2.224 325 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 325 Y C 2.000 177.912 175.900 0.019 0.000 1.146 325 Y CA 0.560 58.675 58.100 0.026 0.000 1.182 325 Y CB -0.684 37.794 38.460 0.029 0.000 0.983 325 Y HN 0.132 nan 8.280 nan 0.000 0.524 326 L N -1.567 119.652 121.223 -0.007 0.000 1.989 326 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 326 L C 2.447 179.280 176.870 -0.062 0.000 1.071 326 L CA 1.428 56.215 54.840 -0.089 0.000 0.749 326 L CB -0.896 41.172 42.059 0.015 0.000 0.890 326 L HN 0.042 nan 8.230 nan 0.000 0.431 327 V N 0.147 120.071 119.914 0.016 0.000 2.332 327 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 327 V C 2.590 178.678 176.094 -0.011 0.000 1.055 327 V CA 2.171 64.487 62.300 0.028 0.000 1.038 327 V CB -0.476 31.378 31.823 0.053 0.000 0.651 327 V HN 0.456 nan 8.190 nan 0.000 0.450 328 K N -0.728 119.656 120.400 -0.026 0.000 2.026 328 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 328 K C 2.246 178.781 176.600 -0.108 0.000 1.048 328 K CA 1.503 57.767 56.287 -0.039 0.000 0.929 328 K CB -0.165 32.342 32.500 0.013 0.000 0.713 328 K HN 0.438 nan 8.250 nan 0.000 0.439 329 Q N 0.198 119.858 119.800 -0.233 0.000 2.181 329 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 329 Q C 2.139 178.051 176.000 -0.148 0.000 0.980 329 Q CA 1.438 57.080 55.803 -0.267 0.000 0.862 329 Q CB -0.047 28.437 28.738 -0.424 0.000 0.905 329 Q HN 0.469 nan 8.270 nan 0.000 0.429 330 I N -0.352 120.158 120.570 -0.100 0.000 2.480 330 I HA -0.167 4.002 4.170 -0.000 0.000 0.251 330 I C 2.552 178.651 176.117 -0.029 0.000 1.124 330 I CA 0.425 61.696 61.300 -0.048 0.000 1.444 330 I CB -0.141 37.856 38.000 -0.004 0.000 1.098 330 I HN 0.049 nan 8.210 nan 0.000 0.428 331 R N 0.987 121.472 120.500 -0.024 0.000 2.127 331 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 331 R C 1.292 177.582 176.300 -0.017 0.000 1.134 331 R CA 1.597 57.690 56.100 -0.011 0.000 0.975 331 R CB -0.054 30.244 30.300 -0.003 0.000 0.865 331 R HN 0.296 nan 8.270 nan 0.000 0.447 332 D N 0.128 120.509 120.400 -0.032 0.000 2.355 332 D HA 0.002 4.641 4.640 -0.000 0.000 0.218 332 D C 0.057 176.340 176.300 -0.029 0.000 1.004 332 D CA 0.320 54.303 54.000 -0.028 0.000 0.880 332 D CB 0.121 40.898 40.800 -0.037 0.000 0.911 332 D HN 0.231 nan 8.370 nan 0.000 0.528 333 L N 1.288 122.491 121.223 -0.032 0.000 2.462 333 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 333 L C 0.759 177.617 176.870 -0.019 0.000 1.166 333 L CA 0.634 55.456 54.840 -0.030 0.000 0.880 333 L CB 0.420 42.461 42.059 -0.031 0.000 1.142 333 L HN -0.354 nan 8.230 nan 0.000 0.473 334 K N 4.050 124.439 120.400 -0.019 0.000 2.371 334 K HA 0.436 4.755 4.320 -0.000 0.000 0.251 334 K C -0.680 175.912 176.600 -0.014 0.000 0.934 334 K CA -1.022 55.257 56.287 -0.013 0.000 0.798 334 K CB 2.106 34.599 32.500 -0.011 0.000 1.204 334 K HN 0.480 nan 8.250 nan 0.000 0.427 335 R N 2.865 123.358 120.500 -0.011 0.000 2.522 335 R HA 0.087 4.427 4.340 -0.000 0.000 0.284 335 R C -1.663 174.631 176.300 -0.011 0.000 1.032 335 R CA -1.122 54.972 56.100 -0.011 0.000 1.049 335 R CB -0.501 29.794 30.300 -0.009 0.000 0.956 335 R HN 0.560 nan 8.270 nan 0.000 0.422 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 336 P CB 0.000 31.693 31.700 -0.012 0.000 0.726