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 2zrf_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NNLRXXXXXX DATA SEQUENCE XXXXETTTGG KALKFYASVR LDVRRIETLX XXXDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.005 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 P HA 0.617 nan 4.420 nan 0.000 0.293 6 P C -1.661 175.643 177.300 0.006 0.000 1.313 6 P CA 0.345 63.449 63.100 0.006 0.000 0.787 6 P CB 1.345 33.048 31.700 0.006 0.000 0.910 7 D N 1.419 121.823 120.400 0.007 0.000 2.404 7 D HA 0.147 4.786 4.640 -0.002 0.000 0.267 7 D C 1.085 177.390 176.300 0.008 0.000 1.194 7 D CA -0.572 53.433 54.000 0.007 0.000 0.910 7 D CB 0.620 41.424 40.800 0.007 0.000 1.090 7 D HN 0.095 nan 8.370 nan 0.000 0.511 8 R N 1.563 122.068 120.500 0.009 0.000 2.196 8 R HA -0.293 4.046 4.340 -0.002 0.000 0.244 8 R C 1.335 177.642 176.300 0.012 0.000 1.121 8 R CA 1.859 57.965 56.100 0.011 0.000 0.930 8 R CB -0.264 30.042 30.300 0.011 0.000 0.890 8 R HN 0.406 nan 8.270 nan 0.000 0.435 9 E N 0.130 120.337 120.200 0.011 0.000 2.118 9 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 9 E C 2.399 179.006 176.600 0.012 0.000 0.992 9 E CA 2.352 58.759 56.400 0.012 0.000 0.804 9 E CB -0.097 29.610 29.700 0.011 0.000 0.741 9 E HN 0.441 nan 8.360 nan 0.000 0.458 10 K N 0.206 120.612 120.400 0.010 0.000 2.057 10 K HA 0.087 4.406 4.320 -0.002 0.000 0.206 10 K C 2.254 178.861 176.600 0.010 0.000 1.050 10 K CA 1.461 57.754 56.287 0.009 0.000 0.935 10 K CB -1.134 31.371 32.500 0.008 0.000 0.715 10 K HN 0.259 nan 8.250 nan 0.000 0.439 11 A N 0.575 123.402 122.820 0.011 0.000 1.902 11 A HA 0.051 4.370 4.320 -0.002 0.000 0.217 11 A C 2.387 179.980 177.584 0.014 0.000 1.181 11 A CA 1.696 53.740 52.037 0.012 0.000 0.623 11 A CB -0.417 18.590 19.000 0.011 0.000 0.818 11 A HN 0.488 nan 8.150 nan 0.000 0.443 12 L N -0.086 121.147 121.223 0.016 0.000 2.046 12 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 12 L C 2.194 179.076 176.870 0.020 0.000 1.077 12 L CA 2.133 56.984 54.840 0.019 0.000 0.747 12 L CB -0.602 41.469 42.059 0.019 0.000 0.896 12 L HN 0.369 nan 8.230 nan 0.000 0.432 13 E N -0.404 119.806 120.200 0.017 0.000 2.106 13 E HA -0.234 4.114 4.350 -0.002 0.000 0.192 13 E C 2.281 178.890 176.600 0.015 0.000 0.984 13 E CA 1.408 57.818 56.400 0.017 0.000 0.806 13 E CB -0.565 29.143 29.700 0.014 0.000 0.750 13 E HN 0.556 nan 8.360 nan 0.000 0.458 14 L N 0.464 121.695 121.223 0.013 0.000 2.093 14 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 14 L C 2.278 179.155 176.870 0.012 0.000 1.085 14 L CA 1.297 56.143 54.840 0.010 0.000 0.755 14 L CB -0.220 41.843 42.059 0.008 0.000 0.904 14 L HN 0.050 nan 8.230 nan 0.000 0.435 15 A N 0.157 122.987 122.820 0.018 0.000 1.835 15 A HA -0.270 4.049 4.320 -0.002 0.000 0.215 15 A C 2.221 179.824 177.584 0.032 0.000 1.199 15 A CA 2.092 54.144 52.037 0.025 0.000 0.615 15 A CB -0.660 18.357 19.000 0.030 0.000 0.838 15 A HN 0.476 nan 8.150 nan 0.000 0.444 16 M N -0.315 119.305 119.600 0.034 0.000 2.108 16 M HA -0.245 4.234 4.480 -0.002 0.000 0.257 16 M C 2.488 178.808 176.300 0.034 0.000 1.071 16 M CA 1.623 56.948 55.300 0.041 0.000 1.093 16 M CB -0.613 32.009 32.600 0.036 0.000 1.345 16 M HN 0.520 nan 8.290 nan 0.000 0.403 17 A N -0.285 122.547 122.820 0.021 0.000 1.858 17 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 17 A C 2.153 179.735 177.584 -0.002 0.000 1.190 17 A CA 1.458 53.501 52.037 0.010 0.000 0.617 17 A CB -0.704 18.299 19.000 0.004 0.000 0.827 17 A HN 0.447 nan 8.150 nan 0.000 0.443 18 Q N -0.416 119.381 119.800 -0.005 0.000 2.170 18 Q HA -0.099 4.240 4.340 -0.002 0.000 0.203 18 Q C 2.103 178.079 176.000 -0.041 0.000 0.976 18 Q CA 1.172 56.958 55.803 -0.029 0.000 0.858 18 Q CB -0.314 28.412 28.738 -0.019 0.000 0.907 18 Q HN 0.791 nan 8.270 nan 0.000 0.433 19 I N 0.778 121.363 120.570 0.024 0.000 2.179 19 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 19 I C 1.641 177.816 176.117 0.095 0.000 1.088 19 I CA 1.222 62.586 61.300 0.106 0.000 1.357 19 I CB -0.282 37.809 38.000 0.150 0.000 1.051 19 I HN 0.076 nan 8.210 nan 0.000 0.409 20 D N 0.765 121.201 120.400 0.060 0.000 2.144 20 D HA -0.181 4.458 4.640 -0.002 0.000 0.200 20 D C 2.078 178.370 176.300 -0.013 0.000 0.978 20 D CA 1.111 55.143 54.000 0.053 0.000 0.833 20 D CB -0.184 40.640 40.800 0.041 0.000 0.961 20 D HN 0.211 nan 8.370 nan 0.000 0.470 21 K N 0.325 120.691 120.400 -0.058 0.000 2.283 21 K HA -0.039 4.280 4.320 -0.002 0.000 0.202 21 K C 1.418 177.904 176.600 -0.189 0.000 1.048 21 K CA 0.639 56.871 56.287 -0.091 0.000 0.948 21 K CB 0.243 32.698 32.500 -0.075 0.000 0.742 21 K HN 0.009 nan 8.250 nan 0.000 0.458 22 N N -0.666 117.815 118.700 -0.364 0.000 2.395 22 N HA -0.015 4.724 4.740 -0.002 0.000 0.175 22 N C 0.331 175.312 175.510 -0.881 0.000 1.029 22 N CA 0.853 53.470 53.050 -0.722 0.000 0.897 22 N CB 0.375 38.186 38.487 -1.127 0.000 0.991 22 N HN 0.133 nan 8.380 nan 0.000 0.441 23 F N -0.460 119.493 119.950 0.005 0.000 2.856 23 F HA 0.414 4.940 4.527 -0.001 0.000 0.338 23 F C 0.906 176.712 175.800 0.009 0.000 1.100 23 F CA -0.351 57.652 58.000 0.005 0.000 1.150 23 F CB 0.569 39.571 39.000 0.003 0.000 1.101 23 F HN -0.160 nan 8.300 nan 0.000 0.548 24 G N 1.521 110.384 108.800 0.105 0.000 2.784 24 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.686 24 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.686 24 G C -0.684 174.263 174.900 0.078 0.000 1.156 24 G CA -1.392 43.756 45.100 0.079 0.000 0.757 24 G HN 0.133 nan 8.290 nan 0.000 0.642 25 K N 0.635 121.064 120.400 0.049 0.000 2.511 25 K HA 0.359 4.677 4.320 -0.002 0.000 0.280 25 K C 1.521 178.149 176.600 0.046 0.000 1.008 25 K CA 1.535 57.848 56.287 0.042 0.000 1.050 25 K CB 0.499 33.016 32.500 0.029 0.000 0.889 25 K HN 2.211 nan 8.250 nan 0.000 0.484 26 G N 1.167 109.993 108.800 0.044 0.000 2.195 26 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.224 26 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.224 26 G C 1.026 175.952 174.900 0.043 0.000 0.990 26 G CA 0.371 45.492 45.100 0.034 0.000 0.639 26 G HN 0.555 nan 8.290 nan 0.000 0.514 27 S N -1.067 114.677 115.700 0.073 0.000 2.387 27 S HA 0.166 4.635 4.470 -0.002 0.000 0.230 27 S C 1.034 175.672 174.600 0.063 0.000 1.035 27 S CA 2.127 60.381 58.200 0.090 0.000 1.014 27 S CB -0.070 63.244 63.200 0.189 0.000 0.836 27 S HN 1.779 nan 8.310 nan 0.000 0.466 28 V N 2.157 122.109 119.914 0.063 0.000 2.817 28 V HA 0.673 4.792 4.120 -0.002 0.000 0.303 28 V C -1.450 174.671 176.094 0.044 0.000 1.151 28 V CA -0.799 61.532 62.300 0.052 0.000 0.929 28 V CB 1.806 33.666 31.823 0.062 0.000 1.030 28 V HN 0.504 nan 8.190 nan 0.000 0.427 29 M N 4.813 124.437 119.600 0.039 0.000 2.471 29 M HA 0.665 5.144 4.480 -0.002 0.000 0.284 29 M C -1.035 175.290 176.300 0.042 0.000 1.203 29 M CA -0.862 54.459 55.300 0.035 0.000 0.915 29 M CB 2.155 34.770 32.600 0.025 0.000 1.734 29 M HN 0.510 nan 8.290 nan 0.000 0.485 30 R N 1.211 121.735 120.500 0.040 0.000 2.694 30 R HA 0.305 4.644 4.340 -0.002 0.000 0.268 30 R C 0.793 177.123 176.300 0.050 0.000 1.061 30 R CA -0.186 55.940 56.100 0.045 0.000 1.133 30 R CB 0.727 31.049 30.300 0.037 0.000 1.020 30 R HN 0.736 nan 8.270 nan 0.000 0.475 31 L N 0.926 122.187 121.223 0.065 0.000 2.131 31 L HA -0.021 4.318 4.340 -0.002 0.000 0.206 31 L C 1.824 178.732 176.870 0.063 0.000 1.087 31 L CA 1.441 56.329 54.840 0.080 0.000 0.767 31 L CB -0.262 41.865 42.059 0.112 0.000 0.917 31 L HN 0.871 nan 8.230 nan 0.000 0.441 32 G N -0.734 108.096 108.800 0.050 0.000 3.314 32 G HA2 0.000 3.959 3.960 -0.002 0.000 0.238 32 G HA3 0.000 3.959 3.960 -0.002 0.000 0.238 32 G C 0.449 175.370 174.900 0.034 0.000 1.184 32 G CA -0.246 44.879 45.100 0.042 0.000 0.806 32 G HN 0.141 nan 8.290 nan 0.000 0.536 33 E N 0.583 120.804 120.200 0.034 0.000 2.470 33 E HA 0.265 4.613 4.350 -0.002 0.000 0.258 33 E C -0.249 176.367 176.600 0.026 0.000 1.295 33 E CA 0.194 56.611 56.400 0.028 0.000 1.032 33 E CB 0.380 30.096 29.700 0.027 0.000 0.980 33 E HN 0.195 nan 8.360 nan 0.000 0.500 34 E N -0.050 120.164 120.200 0.023 0.000 2.281 34 E HA 0.312 4.661 4.350 -0.002 0.000 0.266 34 E C -1.539 175.073 176.600 0.020 0.000 0.893 34 E CA -0.622 55.792 56.400 0.023 0.000 0.798 34 E CB 1.453 31.167 29.700 0.023 0.000 1.245 34 E HN 0.266 nan 8.360 nan 0.000 0.410 35 V N 3.032 122.957 119.914 0.019 0.000 2.655 35 V HA 0.472 4.591 4.120 -0.002 0.000 0.300 35 V C 0.985 177.088 176.094 0.015 0.000 1.044 35 V CA 1.087 63.396 62.300 0.016 0.000 1.095 35 V CB 1.023 32.854 31.823 0.013 0.000 0.952 35 V HN 0.805 nan 8.190 nan 0.000 0.485 36 R N 2.970 123.478 120.500 0.013 0.000 2.522 36 R HA 0.489 4.828 4.340 -0.002 0.000 0.418 36 R C -0.125 176.182 176.300 0.011 0.000 0.973 36 R CA -0.485 55.623 56.100 0.012 0.000 1.096 36 R CB -0.007 30.301 30.300 0.013 0.000 1.449 36 R HN 0.722 nan 8.270 nan 0.000 0.622 37 Q N 0.037 119.843 119.800 0.010 0.000 2.891 37 Q HA 0.342 4.680 4.340 -0.002 0.000 0.242 37 Q C -2.085 173.920 176.000 0.008 0.000 0.959 37 Q CA -1.555 54.254 55.803 0.009 0.000 0.707 37 Q CB 2.140 30.884 28.738 0.010 0.000 1.283 37 Q HN 0.213 nan 8.270 nan 0.000 0.480 38 P HA -0.118 nan 4.420 nan 0.000 0.231 38 P C 1.017 178.319 177.300 0.003 0.000 1.154 38 P CA 1.505 64.608 63.100 0.005 0.000 0.762 38 P CB -0.322 31.381 31.700 0.003 0.000 0.790 39 I N -3.823 116.750 120.570 0.005 0.000 4.907 39 I HA -0.335 3.834 4.170 -0.002 0.000 0.038 39 I C 0.579 176.698 176.117 0.003 0.000 0.635 39 I CA 1.494 62.797 61.300 0.005 0.000 0.207 39 I CB -2.059 35.944 38.000 0.006 0.000 0.320 39 I HN 0.169 nan 8.210 nan 0.000 0.150 40 S N -0.483 115.218 115.700 0.001 0.000 2.608 40 S HA 0.858 5.327 4.470 -0.002 0.000 0.285 40 S C -0.589 174.009 174.600 -0.003 0.000 1.108 40 S CA 0.463 58.662 58.200 -0.001 0.000 0.858 40 S CB 1.016 64.216 63.200 -0.001 0.000 1.077 40 S HN 2.740 nan 8.310 nan 0.000 0.450 41 V N -1.335 118.575 119.914 -0.007 0.000 3.225 41 V HA 0.712 4.831 4.120 -0.002 0.000 0.293 41 V C -1.871 174.215 176.094 -0.014 0.000 1.405 41 V CA -1.011 61.284 62.300 -0.009 0.000 1.038 41 V CB 1.651 33.467 31.823 -0.011 0.000 1.123 41 V HN 0.925 nan 8.190 nan 0.000 0.447 42 I N 2.474 123.035 120.570 -0.015 0.000 2.390 42 I HA 0.454 4.622 4.170 -0.002 0.000 0.283 42 I C -2.527 173.573 176.117 -0.028 0.000 1.016 42 I CA -1.993 59.296 61.300 -0.019 0.000 1.151 42 I CB 2.075 40.068 38.000 -0.013 0.000 1.293 42 I HN 0.474 nan 8.210 nan 0.000 0.458 43 P HA -0.093 nan 4.420 nan 0.000 0.260 43 P C 0.924 178.180 177.300 -0.074 0.000 1.172 43 P CA 0.515 63.577 63.100 -0.063 0.000 0.760 43 P CB 0.608 32.262 31.700 -0.075 0.000 0.773 44 T N 2.770 117.271 114.554 -0.089 0.000 3.051 44 T HA 0.047 4.396 4.350 -0.002 0.000 0.269 44 T C 1.495 176.082 174.700 -0.188 0.000 1.127 44 T CA 1.494 63.534 62.100 -0.101 0.000 1.107 44 T CB -1.014 67.798 68.868 -0.093 0.000 0.898 44 T HN 0.713 nan 8.240 nan 0.000 0.517 45 G N 0.261 108.896 108.800 -0.274 0.000 2.175 45 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.244 45 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.244 45 G C 0.292 174.848 174.900 -0.574 0.000 0.982 45 G CA 0.473 45.250 45.100 -0.539 0.000 0.641 45 G HN 0.909 nan 8.290 nan 0.000 0.527 46 S N -0.060 115.380 115.700 -0.432 0.000 2.774 46 S HA 0.624 5.093 4.470 -0.002 0.000 0.297 46 S C 1.644 176.115 174.600 -0.215 0.000 1.143 46 S CA -0.168 57.776 58.200 -0.428 0.000 1.090 46 S CB 0.456 63.260 63.200 -0.659 0.000 1.019 46 S HN 0.400 nan 8.310 nan 0.000 0.482 47 I N 3.733 124.199 120.570 -0.174 0.000 2.151 47 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 47 I C 2.734 178.809 176.117 -0.069 0.000 1.080 47 I CA 1.720 62.948 61.300 -0.120 0.000 1.339 47 I CB -0.722 37.202 38.000 -0.126 0.000 1.039 47 I HN 0.765 nan 8.210 nan 0.000 0.409 48 S N 1.675 117.356 115.700 -0.032 0.000 2.348 48 S HA -0.204 4.265 4.470 -0.002 0.000 0.221 48 S C 2.048 176.674 174.600 0.043 0.000 1.033 48 S CA 1.100 59.312 58.200 0.021 0.000 1.010 48 S CB -1.011 62.235 63.200 0.076 0.000 0.891 48 S HN 0.365 nan 8.310 nan 0.000 0.442 49 L N 2.658 123.921 121.223 0.065 0.000 2.042 49 L HA -0.108 4.230 4.340 -0.002 0.000 0.210 49 L C 1.736 178.615 176.870 0.014 0.000 1.076 49 L CA 2.125 57.006 54.840 0.067 0.000 0.749 49 L CB -1.198 40.910 42.059 0.083 0.000 0.893 49 L HN 0.169 nan 8.230 nan 0.000 0.432 50 D N -0.829 119.557 120.400 -0.024 0.000 2.149 50 D HA -0.159 4.480 4.640 -0.002 0.000 0.198 50 D C 2.284 178.579 176.300 -0.009 0.000 0.990 50 D CA 1.699 55.681 54.000 -0.029 0.000 0.839 50 D CB -0.187 40.580 40.800 -0.055 0.000 0.948 50 D HN 0.324 nan 8.370 nan 0.000 0.460 51 V N 1.257 121.170 119.914 -0.001 0.000 2.453 51 V HA -0.154 3.964 4.120 -0.002 0.000 0.247 51 V C 2.533 178.645 176.094 0.030 0.000 1.048 51 V CA 1.512 63.822 62.300 0.017 0.000 1.049 51 V CB -0.802 31.038 31.823 0.029 0.000 0.672 51 V HN 0.158 nan 8.190 nan 0.000 0.457 52 A N -0.093 122.748 122.820 0.035 0.000 1.978 52 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 52 A C 2.176 179.774 177.584 0.023 0.000 1.170 52 A CA 1.658 53.719 52.037 0.040 0.000 0.636 52 A CB -0.551 18.479 19.000 0.051 0.000 0.810 52 A HN 0.528 nan 8.150 nan 0.000 0.448 53 L N -1.659 119.572 121.223 0.013 0.000 2.376 53 L HA 0.066 4.404 4.340 -0.002 0.000 0.219 53 L C 2.079 178.949 176.870 0.000 0.000 1.133 53 L CA 0.727 55.568 54.840 0.001 0.000 0.816 53 L CB -0.273 41.785 42.059 -0.002 0.000 0.933 53 L HN 0.606 nan 8.230 nan 0.000 0.449 54 G N 0.916 109.721 108.800 0.008 0.000 2.267 54 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.257 54 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.257 54 G C 0.845 175.749 174.900 0.008 0.000 0.998 54 G CA 0.561 45.667 45.100 0.011 0.000 0.620 54 G HN 0.521 nan 8.290 nan 0.000 0.529 55 I N -3.286 117.285 120.570 0.002 0.000 3.947 55 I HA 0.595 4.764 4.170 -0.002 0.000 0.327 55 I C 1.362 177.476 176.117 -0.006 0.000 1.519 55 I CA 0.423 61.723 61.300 -0.000 0.000 1.122 55 I CB 0.448 38.448 38.000 -0.000 0.000 1.146 55 I HN 1.218 nan 8.210 nan 0.000 0.442 56 G N 1.123 109.917 108.800 -0.009 0.000 2.160 56 G HA2 0.038 3.997 3.960 -0.002 0.000 0.251 56 G HA3 0.038 3.997 3.960 -0.002 0.000 0.251 56 G C 0.423 175.306 174.900 -0.028 0.000 1.008 56 G CA 0.091 45.179 45.100 -0.020 0.000 0.724 56 G HN 1.454 nan 8.290 nan 0.000 0.514 57 G N -1.821 106.966 108.800 -0.022 0.000 2.362 57 G HA2 0.442 4.401 3.960 -0.002 0.000 0.288 57 G HA3 0.442 4.401 3.960 -0.002 0.000 0.288 57 G C -0.587 174.305 174.900 -0.014 0.000 1.305 57 G CA -0.530 44.555 45.100 -0.025 0.000 0.910 57 G HN 0.940 nan 8.290 nan 0.000 0.518 58 L N 2.475 123.691 121.223 -0.011 0.000 2.367 58 L HA 0.357 4.696 4.340 -0.002 0.000 0.275 58 L C -1.475 175.395 176.870 0.000 0.000 1.129 58 L CA -1.503 53.336 54.840 -0.002 0.000 0.839 58 L CB 1.060 43.120 42.059 0.001 0.000 1.133 58 L HN 0.371 nan 8.230 nan 0.000 0.453 59 P HA 0.108 nan 4.420 nan 0.000 0.271 59 P C -0.792 176.514 177.300 0.010 0.000 1.218 59 P CA -0.271 62.834 63.100 0.008 0.000 0.780 59 P CB 0.850 32.558 31.700 0.014 0.000 0.901 60 R N 0.596 121.101 120.500 0.009 0.000 2.500 60 R HA 0.446 4.784 4.340 -0.002 0.000 0.277 60 R C 1.165 177.474 176.300 0.015 0.000 1.026 60 R CA 0.413 56.518 56.100 0.008 0.000 1.058 60 R CB 0.296 30.598 30.300 0.003 0.000 1.078 60 R HN 0.839 nan 8.270 nan 0.000 0.509 61 G N 1.482 110.291 108.800 0.014 0.000 2.153 61 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.252 61 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.252 61 G C -0.054 174.868 174.900 0.037 0.000 0.994 61 G CA 0.091 45.205 45.100 0.022 0.000 0.698 61 G HN 0.357 nan 8.290 nan 0.000 0.521 62 R N -0.919 119.605 120.500 0.040 0.000 2.873 62 R HA 0.698 5.036 4.340 -0.002 0.000 0.264 62 R C -0.099 176.250 176.300 0.081 0.000 1.026 62 R CA -0.960 55.177 56.100 0.063 0.000 1.002 62 R CB 1.465 31.798 30.300 0.055 0.000 1.174 62 R HN 0.139 nan 8.270 nan 0.000 0.488 63 V N 3.107 123.097 119.914 0.125 0.000 2.407 63 V HA 0.307 4.426 4.120 -0.002 0.000 0.278 63 V C -0.060 176.141 176.094 0.179 0.000 1.037 63 V CA -0.440 61.978 62.300 0.197 0.000 0.900 63 V CB 1.199 33.174 31.823 0.253 0.000 0.983 63 V HN 0.428 nan 8.190 nan 0.000 0.459 64 I N 4.440 125.123 120.570 0.187 0.000 2.474 64 I HA 0.446 4.615 4.170 -0.002 0.000 0.294 64 I C -0.037 176.209 176.117 0.215 0.000 1.005 64 I CA -0.301 61.087 61.300 0.146 0.000 1.113 64 I CB 1.904 39.950 38.000 0.076 0.000 1.289 64 I HN 0.648 nan 8.210 nan 0.000 0.436 65 E N 6.545 126.849 120.200 0.174 0.000 2.176 65 E HA 0.540 4.889 4.350 -0.002 0.000 0.267 65 E C -1.313 175.367 176.600 0.133 0.000 0.893 65 E CA -0.455 56.065 56.400 0.199 0.000 0.761 65 E CB 1.246 31.059 29.700 0.189 0.000 1.133 65 E HN 0.517 nan 8.360 nan 0.000 0.409 66 I N 6.691 127.336 120.570 0.125 0.000 2.503 66 I HA 0.193 4.362 4.170 -0.002 0.000 0.277 66 I C -0.718 175.446 176.117 0.077 0.000 1.078 66 I CA -0.840 60.486 61.300 0.044 0.000 1.184 66 I CB -0.029 38.001 38.000 0.051 0.000 1.353 66 I HN 0.478 nan 8.210 nan 0.000 0.490 67 Y N 4.171 124.502 120.300 0.053 0.000 2.432 67 Y HA 0.961 5.511 4.550 0.000 0.000 0.322 67 Y C 0.339 176.261 175.900 0.037 0.000 1.246 67 Y CA -1.044 57.080 58.100 0.040 0.000 1.268 67 Y CB 1.279 39.753 38.460 0.024 0.000 1.276 67 Y HN 0.486 nan 8.280 nan 0.000 0.499 68 G N 0.729 109.717 108.800 0.314 0.000 2.336 68 G HA2 0.352 4.310 3.960 -0.002 0.000 0.300 68 G HA3 0.352 4.310 3.960 -0.002 0.000 0.300 68 G C -3.460 171.522 174.900 0.136 0.000 1.375 68 G CA -1.317 43.900 45.100 0.196 0.000 0.885 68 G HN 0.534 nan 8.290 nan 0.000 0.599 69 P HA 0.466 nan 4.420 nan 0.000 0.280 69 P C 0.374 177.704 177.300 0.050 0.000 1.278 69 P CA 0.496 63.632 63.100 0.060 0.000 0.787 69 P CB 0.220 31.946 31.700 0.042 0.000 1.163 70 E N -0.969 119.252 120.200 0.036 0.000 2.313 70 E HA 0.401 4.749 4.350 -0.002 0.000 0.272 70 E C 0.530 177.143 176.600 0.021 0.000 1.038 70 E CA -0.120 56.298 56.400 0.030 0.000 0.863 70 E CB -0.518 29.195 29.700 0.022 0.000 1.060 70 E HN 0.446 nan 8.360 nan 0.000 0.402 71 S N -0.465 115.246 115.700 0.018 0.000 3.382 71 S HA -0.228 4.240 4.470 -0.002 0.000 0.293 71 S C 1.374 175.983 174.600 0.015 0.000 1.262 71 S CA 1.225 59.430 58.200 0.009 0.000 0.969 71 S CB -2.073 61.125 63.200 -0.002 0.000 1.136 71 S HN 1.545 nan 8.310 nan 0.000 0.635 72 S N -0.017 115.698 115.700 0.024 0.000 2.575 72 S HA 0.479 4.947 4.470 -0.002 0.000 0.215 72 S C 1.546 176.168 174.600 0.037 0.000 0.966 72 S CA 0.762 58.972 58.200 0.017 0.000 0.911 72 S CB 0.589 63.797 63.200 0.012 0.000 0.780 72 S HN 1.976 nan 8.310 nan 0.000 0.514 73 G N 1.580 110.425 108.800 0.074 0.000 2.168 73 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.197 73 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.197 73 G C 0.751 175.752 174.900 0.168 0.000 0.997 73 G CA 0.179 45.366 45.100 0.146 0.000 0.658 73 G HN 0.484 nan 8.290 nan 0.000 0.513 74 K N -0.033 120.438 120.400 0.118 0.000 1.978 74 K HA -0.072 4.246 4.320 -0.002 0.000 0.214 74 K C 2.507 179.182 176.600 0.126 0.000 1.049 74 K CA 1.918 58.273 56.287 0.113 0.000 0.939 74 K CB -0.607 31.946 32.500 0.088 0.000 0.721 74 K HN 0.255 nan 8.250 nan 0.000 0.441 75 T N 1.194 115.824 114.554 0.126 0.000 2.665 75 T HA -0.178 4.170 4.350 -0.002 0.000 0.268 75 T C 2.015 176.802 174.700 0.145 0.000 1.035 75 T CA 2.091 64.279 62.100 0.146 0.000 1.151 75 T CB -0.554 68.400 68.868 0.143 0.000 0.862 75 T HN 0.324 nan 8.240 nan 0.000 0.438 76 T N 1.785 116.439 114.554 0.166 0.000 2.699 76 T HA -0.128 4.220 4.350 -0.002 0.000 0.268 76 T C 2.088 176.834 174.700 0.076 0.000 1.036 76 T CA 1.259 63.447 62.100 0.146 0.000 1.147 76 T CB -0.624 68.376 68.868 0.221 0.000 0.862 76 T HN 0.164 nan 8.240 nan 0.000 0.446 77 V N 1.744 121.742 119.914 0.141 0.000 2.216 77 V HA -0.204 3.915 4.120 -0.002 0.000 0.243 77 V C 2.899 179.051 176.094 0.097 0.000 1.044 77 V CA 1.863 64.237 62.300 0.124 0.000 0.995 77 V CB -1.426 30.465 31.823 0.112 0.000 0.633 77 V HN 0.548 nan 8.190 nan 0.000 0.446 78 A N -0.376 122.499 122.820 0.091 0.000 1.940 78 A HA -0.270 4.049 4.320 -0.002 0.000 0.221 78 A C 2.224 179.855 177.584 0.078 0.000 1.190 78 A CA 2.424 54.511 52.037 0.084 0.000 0.647 78 A CB -0.752 18.311 19.000 0.105 0.000 0.821 78 A HN 0.534 nan 8.150 nan 0.000 0.457 79 L N -2.285 118.971 121.223 0.054 0.000 2.017 79 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 79 L C 2.573 179.413 176.870 -0.050 0.000 1.073 79 L CA 1.932 56.760 54.840 -0.021 0.000 0.745 79 L CB -0.812 41.184 42.059 -0.106 0.000 0.894 79 L HN 0.548 nan 8.230 nan 0.000 0.432 80 H N -0.650 118.389 119.070 -0.051 0.000 2.319 80 H HA -0.191 4.364 4.556 -0.002 0.000 0.299 80 H C 2.313 177.603 175.328 -0.065 0.000 1.092 80 H CA 1.282 57.280 56.048 -0.083 0.000 1.302 80 H CB 0.041 29.736 29.762 -0.111 0.000 1.373 80 H HN 0.396 nan 8.280 nan 0.000 0.497 81 A N 0.271 123.148 122.820 0.095 0.000 1.892 81 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 81 A C 2.605 180.203 177.584 0.024 0.000 1.188 81 A CA 1.935 53.994 52.037 0.037 0.000 0.631 81 A CB -0.959 18.058 19.000 0.028 0.000 0.822 81 A HN 0.245 nan 8.150 nan 0.000 0.447 82 V N -0.196 119.735 119.914 0.027 0.000 2.233 82 V HA -0.277 3.841 4.120 -0.002 0.000 0.247 82 V C 3.090 179.185 176.094 0.001 0.000 1.050 82 V CA 2.138 64.448 62.300 0.017 0.000 1.010 82 V CB -1.459 30.380 31.823 0.026 0.000 0.637 82 V HN 0.654 nan 8.190 nan 0.000 0.444 83 A N 0.433 123.249 122.820 -0.007 0.000 1.892 83 A HA -0.304 4.014 4.320 -0.002 0.000 0.218 83 A C 2.092 179.672 177.584 -0.007 0.000 1.188 83 A CA 2.391 54.420 52.037 -0.014 0.000 0.631 83 A CB -0.840 18.152 19.000 -0.013 0.000 0.822 83 A HN 0.621 nan 8.150 nan 0.000 0.447 84 N N 0.252 118.954 118.700 0.002 0.000 2.043 84 N HA -0.149 4.590 4.740 -0.002 0.000 0.193 84 N C 1.950 177.450 175.510 -0.016 0.000 1.037 84 N CA 1.745 54.786 53.050 -0.014 0.000 0.851 84 N CB -0.699 37.773 38.487 -0.024 0.000 1.027 84 N HN 0.479 nan 8.380 nan 0.000 0.422 85 A N 1.231 124.045 122.820 -0.011 0.000 1.978 85 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 85 A C 2.179 179.755 177.584 -0.012 0.000 1.170 85 A CA 1.382 53.413 52.037 -0.011 0.000 0.636 85 A CB -0.496 18.500 19.000 -0.007 0.000 0.810 85 A HN 0.399 nan 8.150 nan 0.000 0.448 86 Q N -0.962 118.830 119.800 -0.013 0.000 2.083 86 Q HA -0.014 4.324 4.340 -0.002 0.000 0.198 86 Q C 2.483 178.472 176.000 -0.017 0.000 0.969 86 Q CA 1.074 56.869 55.803 -0.015 0.000 0.838 86 Q CB -0.355 28.372 28.738 -0.018 0.000 0.900 86 Q HN 0.674 nan 8.270 nan 0.000 0.436 87 A N 1.337 124.145 122.820 -0.020 0.000 1.948 87 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 87 A C 2.095 179.667 177.584 -0.020 0.000 1.177 87 A CA 1.604 53.628 52.037 -0.022 0.000 0.636 87 A CB -0.626 18.359 19.000 -0.025 0.000 0.815 87 A HN 0.371 nan 8.150 nan 0.000 0.449 88 A N -1.205 121.604 122.820 -0.018 0.000 2.265 88 A HA 0.411 4.730 4.320 -0.002 0.000 0.213 88 A C 1.627 179.203 177.584 -0.014 0.000 1.255 88 A CA 1.026 53.053 52.037 -0.017 0.000 0.862 88 A CB -1.449 17.541 19.000 -0.016 0.000 0.852 88 A HN 1.957 nan 8.150 nan 0.000 0.484 89 G N -1.428 107.363 108.800 -0.014 0.000 2.221 89 G HA2 -0.029 3.929 3.960 -0.002 0.000 0.265 89 G HA3 -0.029 3.929 3.960 -0.002 0.000 0.265 89 G C 0.543 175.437 174.900 -0.011 0.000 1.041 89 G CA 0.377 45.470 45.100 -0.012 0.000 0.807 89 G HN 1.388 nan 8.290 nan 0.000 0.502 90 G N -1.012 107.782 108.800 -0.011 0.000 2.434 90 G HA2 0.703 4.662 3.960 -0.002 0.000 0.330 90 G HA3 0.703 4.662 3.960 -0.002 0.000 0.330 90 G C 0.069 174.964 174.900 -0.008 0.000 1.155 90 G CA -1.088 44.007 45.100 -0.009 0.000 0.917 90 G HN 0.611 nan 8.290 nan 0.000 0.493 91 I N 0.731 121.298 120.570 -0.006 0.000 2.428 91 I HA 0.564 4.733 4.170 -0.002 0.000 0.296 91 I C 0.556 176.672 176.117 -0.001 0.000 0.985 91 I CA -0.618 60.680 61.300 -0.004 0.000 1.260 91 I CB 1.845 39.843 38.000 -0.003 0.000 1.389 91 I HN 0.520 nan 8.210 nan 0.000 0.484 92 A N 4.339 127.162 122.820 0.005 0.000 2.380 92 A HA 0.954 5.273 4.320 -0.002 0.000 0.315 92 A C -0.852 176.750 177.584 0.030 0.000 1.101 92 A CA -0.582 51.464 52.037 0.015 0.000 0.771 92 A CB 1.689 20.702 19.000 0.022 0.000 1.287 92 A HN 0.834 nan 8.150 nan 0.000 0.436 93 A N 0.284 123.126 122.820 0.037 0.000 2.435 93 A HA 0.794 5.112 4.320 -0.002 0.000 0.304 93 A C -1.545 176.106 177.584 0.112 0.000 1.064 93 A CA -0.368 51.703 52.037 0.057 0.000 0.727 93 A CB 1.035 20.042 19.000 0.011 0.000 1.284 93 A HN 1.437 nan 8.150 nan 0.000 0.415 94 F N 3.230 123.161 119.950 -0.032 0.000 2.610 94 F HA 0.451 4.976 4.527 -0.002 0.000 0.355 94 F C -0.728 175.061 175.800 -0.019 0.000 1.140 94 F CA -0.788 57.194 58.000 -0.030 0.000 1.037 94 F CB 1.027 40.018 39.000 -0.015 0.000 1.287 94 F HN 0.373 nan 8.300 nan 0.000 0.457 95 I N 4.255 124.681 120.570 -0.239 0.000 2.372 95 I HA 0.055 4.224 4.170 -0.002 0.000 0.298 95 I C 0.006 175.999 176.117 -0.208 0.000 1.137 95 I CA 0.020 61.234 61.300 -0.143 0.000 1.314 95 I CB -0.315 37.594 38.000 -0.151 0.000 1.444 95 I HN 0.492 nan 8.210 nan 0.000 0.541 96 D N 5.395 125.831 120.400 0.061 0.000 2.280 96 D HA 0.497 5.136 4.640 -0.002 0.000 0.243 96 D C 0.473 176.830 176.300 0.094 0.000 1.129 96 D CA -0.258 53.846 54.000 0.173 0.000 0.848 96 D CB 1.424 42.519 40.800 0.492 0.000 1.107 96 D HN 0.568 nan 8.370 nan 0.000 0.471 97 A N 3.931 126.729 122.820 -0.035 0.000 2.551 97 A HA 0.153 4.472 4.320 -0.002 0.000 0.252 97 A C 1.188 178.544 177.584 -0.381 0.000 1.199 97 A CA -0.284 51.656 52.037 -0.161 0.000 0.972 97 A CB 0.304 19.252 19.000 -0.086 0.000 1.153 97 A HN 0.503 nan 8.150 nan 0.000 0.559 98 E N -0.204 119.833 120.200 -0.271 0.000 2.413 98 E HA 0.068 4.417 4.350 -0.002 0.000 0.203 98 E C -0.535 175.945 176.600 -0.200 0.000 0.957 98 E CA 0.137 56.399 56.400 -0.230 0.000 0.950 98 E CB 0.015 29.696 29.700 -0.031 0.000 0.957 98 E HN 0.592 nan 8.360 nan 0.000 0.497 99 H N -0.755 118.372 119.070 0.095 0.000 2.748 99 H HA -0.178 4.377 4.556 -0.001 0.000 0.322 99 H C 0.655 176.016 175.328 0.055 0.000 1.208 99 H CA 0.814 56.905 56.048 0.071 0.000 1.151 99 H CB -2.210 27.580 29.762 0.046 0.000 1.505 99 H HN 0.268 nan 8.280 nan 0.000 0.429 100 A N -0.242 122.668 122.820 0.150 0.000 2.141 100 A HA 0.205 4.524 4.320 -0.002 0.000 0.201 100 A C 1.096 178.708 177.584 0.046 0.000 1.344 100 A CA 0.093 52.182 52.037 0.086 0.000 0.971 100 A CB 0.615 19.658 19.000 0.071 0.000 1.035 100 A HN 0.197 nan 8.150 nan 0.000 0.480 101 L N 1.953 123.197 121.223 0.035 0.000 2.720 101 L HA 0.056 4.395 4.340 -0.002 0.000 0.289 101 L C -0.523 176.306 176.870 -0.069 0.000 1.232 101 L CA 0.498 55.285 54.840 -0.088 0.000 0.915 101 L CB -0.238 41.614 42.059 -0.346 0.000 1.184 101 L HN 0.294 nan 8.230 nan 0.000 0.491 102 D N 7.728 128.104 120.400 -0.040 0.000 2.467 102 D HA 0.293 4.932 4.640 -0.002 0.000 0.220 102 D C -1.738 174.562 176.300 0.000 0.000 1.103 102 D CA -2.178 51.816 54.000 -0.010 0.000 0.886 102 D CB 1.303 42.105 40.800 0.004 0.000 1.025 102 D HN 0.442 nan 8.370 nan 0.000 0.514 103 P HA -0.145 nan 4.420 nan 0.000 0.222 103 P C 0.989 178.267 177.300 -0.037 0.000 1.147 103 P CA 0.631 63.690 63.100 -0.068 0.000 0.790 103 P CB 0.740 32.395 31.700 -0.076 0.000 0.780 104 E N -0.385 119.814 120.200 -0.002 0.000 2.072 104 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 104 E C 2.035 178.653 176.600 0.030 0.000 0.985 104 E CA 0.952 57.355 56.400 0.007 0.000 0.801 104 E CB -1.275 28.435 29.700 0.017 0.000 0.750 104 E HN 0.262 nan 8.360 nan 0.000 0.452 105 Y N 0.276 120.534 120.300 -0.070 0.000 2.242 105 Y HA -0.052 4.497 4.550 -0.002 0.000 0.291 105 Y C 1.945 177.786 175.900 -0.098 0.000 1.137 105 Y CA 1.527 59.583 58.100 -0.074 0.000 1.181 105 Y CB -0.567 37.851 38.460 -0.069 0.000 0.989 105 Y HN 0.050 nan 8.280 nan 0.000 0.527 106 A N 0.743 123.488 122.820 -0.125 0.000 1.883 106 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 106 A C 2.287 179.727 177.584 -0.240 0.000 1.186 106 A CA 2.144 54.043 52.037 -0.231 0.000 0.624 106 A CB -0.710 18.199 19.000 -0.150 0.000 0.822 106 A HN 0.508 nan 8.150 nan 0.000 0.444 107 K N -0.614 119.692 120.400 -0.157 0.000 2.063 107 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 107 K C 2.191 178.697 176.600 -0.157 0.000 1.048 107 K CA 1.793 58.003 56.287 -0.128 0.000 0.928 107 K CB -0.155 32.295 32.500 -0.083 0.000 0.713 107 K HN 0.496 nan 8.250 nan 0.000 0.442 108 K N 1.060 121.345 120.400 -0.191 0.000 2.211 108 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 108 K C 1.390 177.833 176.600 -0.261 0.000 1.047 108 K CA 1.011 57.180 56.287 -0.197 0.000 0.935 108 K CB 0.068 32.459 32.500 -0.181 0.000 0.728 108 K HN 0.100 nan 8.250 nan 0.000 0.452 109 L N -0.434 120.551 121.223 -0.397 0.000 2.612 109 L HA 0.212 4.551 4.340 -0.002 0.000 0.230 109 L C 0.889 177.639 176.870 -0.200 0.000 1.140 109 L CA 0.308 54.904 54.840 -0.407 0.000 0.896 109 L CB 0.156 41.775 42.059 -0.733 0.000 1.065 109 L HN 0.507 nan 8.230 nan 0.000 0.447 110 G N 0.337 109.045 108.800 -0.154 0.000 2.132 110 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.228 110 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.228 110 G C 0.059 174.910 174.900 -0.082 0.000 1.000 110 G CA -0.079 44.968 45.100 -0.089 0.000 0.693 110 G HN 0.108 nan 8.290 nan 0.000 0.515 111 V N 0.702 120.549 119.914 -0.111 0.000 2.509 111 V HA 0.480 4.598 4.120 -0.002 0.000 0.284 111 V C 0.447 176.497 176.094 -0.073 0.000 1.047 111 V CA -0.043 62.205 62.300 -0.088 0.000 0.952 111 V CB 1.821 33.581 31.823 -0.107 0.000 0.988 111 V HN 0.396 nan 8.190 nan 0.000 0.469 112 D N 3.050 123.417 120.400 -0.054 0.000 2.468 112 D HA 0.117 4.756 4.640 -0.002 0.000 0.218 112 D C 1.446 177.718 176.300 -0.046 0.000 1.155 112 D CA 0.241 54.214 54.000 -0.045 0.000 0.924 112 D CB 1.167 41.947 40.800 -0.034 0.000 1.029 112 D HN 0.715 nan 8.370 nan 0.000 0.515 113 T N 0.461 114.982 114.554 -0.055 0.000 2.746 113 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 113 T C 1.300 175.975 174.700 -0.041 0.000 1.039 113 T CA 0.997 63.063 62.100 -0.058 0.000 1.142 113 T CB -0.168 68.661 68.868 -0.065 0.000 0.866 113 T HN 0.243 nan 8.240 nan 0.000 0.444 114 D N 1.563 121.943 120.400 -0.035 0.000 2.182 114 D HA -0.040 4.598 4.640 -0.002 0.000 0.201 114 D C 1.904 178.192 176.300 -0.020 0.000 0.986 114 D CA 1.271 55.256 54.000 -0.026 0.000 0.847 114 D CB -0.265 40.521 40.800 -0.023 0.000 0.942 114 D HN 0.472 nan 8.370 nan 0.000 0.467 115 S N -0.107 115.581 115.700 -0.020 0.000 2.577 115 S HA 0.102 4.570 4.470 -0.002 0.000 0.219 115 S C 0.532 175.127 174.600 -0.009 0.000 0.962 115 S CA -0.503 57.689 58.200 -0.013 0.000 0.921 115 S CB 0.468 63.660 63.200 -0.014 0.000 0.789 115 S HN 0.102 nan 8.310 nan 0.000 0.497 116 L N 2.799 124.015 121.223 -0.012 0.000 2.281 116 L HA 0.409 4.748 4.340 -0.002 0.000 0.285 116 L C -0.797 176.080 176.870 0.013 0.000 1.074 116 L CA -0.414 54.425 54.840 -0.002 0.000 0.817 116 L CB 0.231 42.279 42.059 -0.019 0.000 1.168 116 L HN -0.008 nan 8.230 nan 0.000 0.434 117 L N 6.243 127.483 121.223 0.029 0.000 2.367 117 L HA 0.406 4.745 4.340 -0.002 0.000 0.275 117 L C -0.259 176.656 176.870 0.075 0.000 1.129 117 L CA 0.414 55.277 54.840 0.038 0.000 0.839 117 L CB 1.246 43.323 42.059 0.031 0.000 1.133 117 L HN 0.375 nan 8.230 nan 0.000 0.453 118 V N 2.153 122.109 119.914 0.071 0.000 2.656 118 V HA 0.735 4.854 4.120 -0.002 0.000 0.307 118 V C -0.277 175.873 176.094 0.093 0.000 1.051 118 V CA -0.576 61.794 62.300 0.115 0.000 0.893 118 V CB 2.033 33.906 31.823 0.084 0.000 0.999 118 V HN 0.760 nan 8.190 nan 0.000 0.426 119 S N 3.155 118.924 115.700 0.116 0.000 2.549 119 S HA 0.623 5.092 4.470 -0.002 0.000 0.280 119 S C -1.118 173.550 174.600 0.113 0.000 1.109 119 S CA -0.561 57.689 58.200 0.083 0.000 0.905 119 S CB 2.026 65.258 63.200 0.054 0.000 1.081 119 S HN 0.763 nan 8.310 nan 0.000 0.477 120 Q N 2.954 122.816 119.800 0.103 0.000 3.064 120 Q HA 0.323 4.662 4.340 -0.002 0.000 0.258 120 Q C -2.547 173.528 176.000 0.124 0.000 0.972 120 Q CA -1.602 54.294 55.803 0.155 0.000 0.761 120 Q CB 1.271 30.104 28.738 0.158 0.000 1.281 120 Q HN 0.478 nan 8.270 nan 0.000 0.455 121 P HA -0.106 nan 4.420 nan 0.000 0.269 121 P C -0.031 177.313 177.300 0.073 0.000 1.205 121 P CA 0.262 63.401 63.100 0.064 0.000 0.780 121 P CB 0.802 32.528 31.700 0.043 0.000 0.858 122 D N -1.250 119.180 120.400 0.051 0.000 2.355 122 D HA 0.031 4.670 4.640 -0.002 0.000 0.206 122 D C 0.662 176.985 176.300 0.038 0.000 1.010 122 D CA 0.984 55.013 54.000 0.048 0.000 0.875 122 D CB 0.207 41.028 40.800 0.034 0.000 0.966 122 D HN 0.517 nan 8.370 nan 0.000 0.512 123 T N -4.543 110.029 114.554 0.030 0.000 2.843 123 T HA 0.495 4.844 4.350 -0.002 0.000 0.302 123 T C 1.247 175.957 174.700 0.018 0.000 1.232 123 T CA -0.400 61.713 62.100 0.021 0.000 1.009 123 T CB 1.596 70.474 68.868 0.017 0.000 1.254 123 T HN -0.126 nan 8.240 nan 0.000 0.504 124 G N 0.479 109.287 108.800 0.012 0.000 2.446 124 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 124 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 124 G C 1.029 175.937 174.900 0.013 0.000 1.168 124 G CA 1.173 46.279 45.100 0.011 0.000 0.771 124 G HN 0.814 nan 8.290 nan 0.000 0.551 125 E N -0.008 120.198 120.200 0.010 0.000 2.070 125 E HA -0.159 4.190 4.350 -0.002 0.000 0.197 125 E C 2.446 179.052 176.600 0.011 0.000 1.004 125 E CA 1.429 57.834 56.400 0.008 0.000 0.805 125 E CB -0.331 29.373 29.700 0.006 0.000 0.744 125 E HN 0.639 nan 8.360 nan 0.000 0.451 126 Q N -0.013 119.795 119.800 0.013 0.000 2.050 126 Q HA -0.204 4.134 4.340 -0.002 0.000 0.202 126 Q C 2.126 178.135 176.000 0.016 0.000 0.980 126 Q CA 1.600 57.412 55.803 0.015 0.000 0.840 126 Q CB -0.207 28.542 28.738 0.018 0.000 0.898 126 Q HN 0.297 nan 8.270 nan 0.000 0.424 127 A N 1.062 123.893 122.820 0.019 0.000 1.849 127 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 127 A C 2.100 179.694 177.584 0.017 0.000 1.202 127 A CA 1.739 53.786 52.037 0.017 0.000 0.629 127 A CB -1.105 17.905 19.000 0.016 0.000 0.834 127 A HN 0.474 nan 8.150 nan 0.000 0.447 128 L N -1.154 120.086 121.223 0.029 0.000 2.042 128 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 128 L C 2.700 179.583 176.870 0.022 0.000 1.076 128 L CA 2.018 56.882 54.840 0.041 0.000 0.749 128 L CB -0.571 41.511 42.059 0.040 0.000 0.893 128 L HN 0.594 nan 8.230 nan 0.000 0.432 129 E N 0.634 120.842 120.200 0.013 0.000 2.051 129 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 129 E C 2.264 178.868 176.600 0.006 0.000 0.991 129 E CA 1.270 57.675 56.400 0.008 0.000 0.799 129 E CB -0.052 29.652 29.700 0.007 0.000 0.748 129 E HN 0.395 nan 8.360 nan 0.000 0.449 130 I N 0.563 121.137 120.570 0.006 0.000 2.264 130 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 130 I C 2.406 178.520 176.117 -0.004 0.000 1.111 130 I CA 1.049 62.351 61.300 0.003 0.000 1.382 130 I CB -0.336 37.669 38.000 0.007 0.000 1.060 130 I HN 0.216 nan 8.210 nan 0.000 0.418 131 A N 0.138 122.952 122.820 -0.010 0.000 1.930 131 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 131 A C 1.972 179.546 177.584 -0.017 0.000 1.175 131 A CA 2.115 54.136 52.037 -0.026 0.000 0.627 131 A CB -0.620 18.355 19.000 -0.042 0.000 0.815 131 A HN 0.451 nan 8.150 nan 0.000 0.443 132 D N -0.893 119.505 120.400 -0.004 0.000 2.117 132 D HA -0.115 4.524 4.640 -0.002 0.000 0.198 132 D C 2.009 178.307 176.300 -0.003 0.000 0.982 132 D CA 1.403 55.402 54.000 -0.001 0.000 0.828 132 D CB -0.159 40.642 40.800 0.002 0.000 0.967 132 D HN 0.420 nan 8.370 nan 0.000 0.464 133 M N -0.320 119.278 119.600 -0.002 0.000 2.108 133 M HA -0.132 4.347 4.480 -0.002 0.000 0.261 133 M C 2.100 178.398 176.300 -0.003 0.000 1.066 133 M CA 1.087 56.386 55.300 -0.001 0.000 1.107 133 M CB -0.160 32.440 32.600 0.001 0.000 1.356 133 M HN 0.165 nan 8.290 nan 0.000 0.406 134 L N -0.930 120.289 121.223 -0.007 0.000 2.005 134 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 134 L C 2.453 179.317 176.870 -0.010 0.000 1.072 134 L CA 0.931 55.766 54.840 -0.008 0.000 0.744 134 L CB -0.791 41.261 42.059 -0.013 0.000 0.895 134 L HN 0.101 nan 8.230 nan 0.000 0.433 135 V N 0.760 120.666 119.914 -0.015 0.000 2.250 135 V HA -0.308 3.810 4.120 -0.002 0.000 0.250 135 V C 2.101 178.191 176.094 -0.006 0.000 1.060 135 V CA 2.256 64.548 62.300 -0.014 0.000 1.030 135 V CB -0.895 30.920 31.823 -0.015 0.000 0.643 135 V HN 0.605 nan 8.190 nan 0.000 0.445 136 R N 1.091 121.589 120.500 -0.003 0.000 2.535 136 R HA 0.071 4.409 4.340 -0.002 0.000 0.233 136 R C 1.408 177.708 176.300 -0.000 0.000 1.202 136 R CA 0.834 56.933 56.100 -0.000 0.000 1.205 136 R CB -0.499 29.802 30.300 0.001 0.000 1.153 136 R HN 0.594 nan 8.270 nan 0.000 0.512 137 S N -1.013 114.686 115.700 -0.002 0.000 2.523 137 S HA 0.184 4.652 4.470 -0.002 0.000 0.217 137 S C 1.464 176.063 174.600 -0.002 0.000 0.996 137 S CA 0.109 58.308 58.200 -0.001 0.000 0.921 137 S CB 0.489 63.688 63.200 -0.002 0.000 0.829 137 S HN 0.539 nan 8.310 nan 0.000 0.495 138 G N 1.159 109.958 108.800 -0.002 0.000 2.180 138 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.263 138 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.263 138 G C 0.817 175.716 174.900 -0.003 0.000 0.989 138 G CA 0.246 45.344 45.100 -0.002 0.000 0.692 138 G HN 1.366 nan 8.290 nan 0.000 0.526 139 A N -0.876 121.942 122.820 -0.004 0.000 2.267 139 A HA 0.681 5.000 4.320 -0.002 0.000 0.213 139 A C 1.021 178.602 177.584 -0.005 0.000 1.192 139 A CA 0.315 52.350 52.037 -0.004 0.000 0.851 139 A CB 0.250 19.248 19.000 -0.003 0.000 0.881 139 A HN 0.554 nan 8.150 nan 0.000 0.494 140 L N 0.049 121.268 121.223 -0.007 0.000 2.309 140 L HA 0.335 4.674 4.340 -0.002 0.000 0.282 140 L C 0.060 176.923 176.870 -0.011 0.000 1.036 140 L CA -0.744 54.091 54.840 -0.010 0.000 0.806 140 L CB 1.526 43.576 42.059 -0.015 0.000 1.220 140 L HN 0.099 nan 8.230 nan 0.000 0.429 141 D N 1.928 122.322 120.400 -0.011 0.000 2.240 141 D HA 0.245 4.883 4.640 -0.002 0.000 0.206 141 D C 0.069 176.360 176.300 -0.015 0.000 0.963 141 D CA 1.025 55.019 54.000 -0.011 0.000 0.863 141 D CB 1.003 41.798 40.800 -0.009 0.000 0.973 141 D HN 0.306 nan 8.370 nan 0.000 0.501 142 I N 0.014 120.573 120.570 -0.018 0.000 2.752 142 I HA 0.382 4.551 4.170 -0.002 0.000 0.295 142 I C -1.976 174.117 176.117 -0.041 0.000 1.219 142 I CA -0.938 60.344 61.300 -0.029 0.000 1.030 142 I CB 2.625 40.615 38.000 -0.016 0.000 1.259 142 I HN -0.273 nan 8.210 nan 0.000 0.423 143 I N 7.480 127.999 120.570 -0.084 0.000 2.512 143 I HA 0.501 4.669 4.170 -0.002 0.000 0.287 143 I C -1.634 174.355 176.117 -0.214 0.000 1.069 143 I CA -0.526 60.700 61.300 -0.123 0.000 1.056 143 I CB 1.773 39.688 38.000 -0.142 0.000 1.229 143 I HN 0.276 nan 8.210 nan 0.000 0.429 144 V N 8.163 127.947 119.914 -0.216 0.000 2.435 144 V HA 0.446 4.564 4.120 -0.002 0.000 0.290 144 V C -0.310 175.447 176.094 -0.561 0.000 1.030 144 V CA -0.494 61.604 62.300 -0.338 0.000 0.881 144 V CB 1.646 33.355 31.823 -0.191 0.000 0.983 144 V HN 0.456 nan 8.190 nan 0.000 0.445 145 I N 4.043 124.289 120.570 -0.540 0.000 2.328 145 I HA 0.351 4.519 4.170 -0.002 0.000 0.287 145 I C 0.068 175.977 176.117 -0.346 0.000 1.012 145 I CA -0.153 60.880 61.300 -0.445 0.000 1.195 145 I CB 1.186 38.992 38.000 -0.323 0.000 1.350 145 I HN 0.491 nan 8.210 nan 0.000 0.464 146 D N 4.187 124.315 120.400 -0.453 0.000 2.304 146 D HA 0.116 4.755 4.640 -0.002 0.000 0.250 146 D C 0.284 176.536 176.300 -0.081 0.000 1.107 146 D CA 0.435 54.295 54.000 -0.234 0.000 0.885 146 D CB 0.998 41.702 40.800 -0.160 0.000 1.192 146 D HN 0.500 nan 8.370 nan 0.000 0.436 147 S N 2.426 118.121 115.700 -0.009 0.000 3.341 147 S HA -0.160 4.309 4.470 -0.002 0.000 0.414 147 S C 1.495 176.114 174.600 0.031 0.000 0.869 147 S CA 0.182 58.393 58.200 0.018 0.000 1.349 147 S CB -0.911 62.287 63.200 -0.003 0.000 0.938 147 S HN 0.424 nan 8.310 nan 0.000 0.615 148 V N 2.835 122.789 119.914 0.066 0.000 2.409 148 V HA -0.408 3.711 4.120 -0.002 0.000 0.261 148 V C 2.587 178.689 176.094 0.013 0.000 1.099 148 V CA 2.915 65.246 62.300 0.051 0.000 1.100 148 V CB -1.131 30.709 31.823 0.028 0.000 0.677 148 V HN 1.044 nan 8.190 nan 0.000 0.460 149 A N -0.801 122.025 122.820 0.009 0.000 2.014 149 A HA 0.130 4.449 4.320 -0.002 0.000 0.218 149 A C 2.241 179.821 177.584 -0.007 0.000 1.163 149 A CA 1.400 53.436 52.037 -0.002 0.000 0.652 149 A CB -0.452 18.547 19.000 -0.001 0.000 0.808 149 A HN 0.639 nan 8.150 nan 0.000 0.449 150 A N -0.455 122.358 122.820 -0.011 0.000 2.235 150 A HA 0.281 4.599 4.320 -0.002 0.000 0.208 150 A C 1.248 178.823 177.584 -0.016 0.000 1.172 150 A CA 0.167 52.189 52.037 -0.025 0.000 0.786 150 A CB -0.525 18.443 19.000 -0.053 0.000 0.804 150 A HN 0.422 nan 8.150 nan 0.000 0.479 151 L N 1.741 122.961 121.223 -0.004 0.000 2.930 151 L HA 0.068 4.407 4.340 -0.002 0.000 0.250 151 L C 0.526 177.395 176.870 -0.001 0.000 1.320 151 L CA -0.575 54.266 54.840 0.002 0.000 1.163 151 L CB -0.832 41.233 42.059 0.010 0.000 1.542 151 L HN 0.352 nan 8.230 nan 0.000 0.428 152 V N -1.517 118.395 119.914 -0.003 0.000 2.540 152 V HA 0.218 4.337 4.120 -0.002 0.000 0.297 152 V C -2.092 174.004 176.094 0.002 0.000 1.024 152 V CA -1.728 60.571 62.300 -0.001 0.000 1.105 152 V CB -0.176 31.646 31.823 -0.001 0.000 0.938 152 V HN 0.135 nan 8.190 nan 0.000 0.482 153 P HA 0.097 nan 4.420 nan 0.000 0.269 153 P C 0.759 178.063 177.300 0.005 0.000 1.211 153 P CA -0.069 63.032 63.100 0.003 0.000 0.781 153 P CB 0.465 32.166 31.700 0.001 0.000 0.877 154 R N 2.733 123.237 120.500 0.006 0.000 2.088 154 R HA -0.221 4.118 4.340 -0.002 0.000 0.232 154 R C 1.983 178.287 176.300 0.007 0.000 1.136 154 R CA 2.231 58.336 56.100 0.008 0.000 0.926 154 R CB -1.186 29.119 30.300 0.008 0.000 0.837 154 R HN 0.517 nan 8.270 nan 0.000 0.429 155 A N 0.857 123.680 122.820 0.005 0.000 1.971 155 A HA -0.289 4.030 4.320 -0.002 0.000 0.222 155 A C 2.078 179.665 177.584 0.005 0.000 1.182 155 A CA 2.092 54.132 52.037 0.005 0.000 0.649 155 A CB -0.703 18.299 19.000 0.004 0.000 0.818 155 A HN 0.673 nan 8.150 nan 0.000 0.458 156 E N -0.657 119.546 120.200 0.005 0.000 2.046 156 E HA -0.097 4.252 4.350 -0.002 0.000 0.190 156 E C 1.999 178.603 176.600 0.007 0.000 0.982 156 E CA 0.894 57.297 56.400 0.005 0.000 0.800 156 E CB -0.171 29.531 29.700 0.003 0.000 0.756 156 E HN 0.690 nan 8.360 nan 0.000 0.449 157 I N 1.402 121.977 120.570 0.008 0.000 2.091 157 I HA -0.251 3.918 4.170 -0.002 0.000 0.239 157 I C 1.144 177.267 176.117 0.011 0.000 1.061 157 I CA 1.091 62.398 61.300 0.012 0.000 1.317 157 I CB -0.304 37.705 38.000 0.015 0.000 1.031 157 I HN 0.109 nan 8.210 nan 0.000 0.401 158 E N 0.714 120.920 120.200 0.010 0.000 2.425 158 E HA 0.154 4.503 4.350 -0.002 0.000 0.258 158 E C 0.391 176.996 176.600 0.008 0.000 1.151 158 E CA -0.051 56.354 56.400 0.009 0.000 0.958 158 E CB 0.227 29.932 29.700 0.008 0.000 0.968 158 E HN 0.323 nan 8.360 nan 0.000 0.451 159 G N 0.898 109.703 108.800 0.007 0.000 2.690 159 G HA2 0.113 4.071 3.960 -0.002 0.000 0.239 159 G HA3 0.113 4.071 3.960 -0.002 0.000 0.239 159 G C -0.170 174.733 174.900 0.005 0.000 1.233 159 G CA 0.125 45.228 45.100 0.006 0.000 0.847 159 G HN 0.519 nan 8.290 nan 0.000 0.588 160 E N -2.120 118.083 120.200 0.004 0.000 2.383 160 E HA 0.426 4.775 4.350 -0.002 0.000 0.274 160 E C -0.168 176.434 176.600 0.003 0.000 1.205 160 E CA -0.430 55.972 56.400 0.004 0.000 0.912 160 E CB 0.890 30.592 29.700 0.004 0.000 1.345 160 E HN 0.820 nan 8.360 nan 0.000 0.413 161 M N -0.315 119.287 119.600 0.003 0.000 2.716 161 M HA 0.683 5.162 4.480 -0.002 0.000 0.307 161 M C 1.022 177.323 176.300 0.002 0.000 1.223 161 M CA 0.262 55.563 55.300 0.002 0.000 0.871 161 M CB 0.382 32.983 32.600 0.002 0.000 1.739 161 M HN 0.667 nan 8.290 nan 0.000 0.475 162 G N -0.047 108.754 108.800 0.001 0.000 2.601 162 G HA2 0.338 4.297 3.960 -0.002 0.000 0.214 162 G HA3 0.338 4.297 3.960 -0.002 0.000 0.214 162 G C 0.237 175.137 174.900 0.001 0.000 1.132 162 G CA 1.435 46.536 45.100 0.001 0.000 0.761 162 G HN 1.432 nan 8.290 nan 0.000 0.550 163 D N -2.482 117.918 120.400 0.001 0.000 2.299 163 D HA 0.713 5.352 4.640 -0.002 0.000 0.243 163 D C 0.987 177.288 176.300 0.001 0.000 0.982 163 D CA 0.070 54.070 54.000 0.001 0.000 0.924 163 D CB 0.089 40.889 40.800 0.001 0.000 1.238 163 D HN 1.059 nan 8.370 nan 0.000 0.484 164 S N -1.644 114.056 115.700 0.000 0.000 3.533 164 S HA 0.036 4.505 4.470 -0.002 0.000 0.347 164 S C 0.717 175.317 174.600 0.000 0.000 1.101 164 S CA 2.185 60.385 58.200 0.000 0.000 1.009 164 S CB -2.686 60.515 63.200 0.001 0.000 0.916 164 S HN 2.268 nan 8.310 nan 0.000 0.496 165 H N -1.323 117.747 119.070 0.000 0.000 2.790 165 H HA 0.730 5.285 4.556 -0.002 0.000 0.358 165 H C 0.720 176.048 175.328 -0.000 0.000 1.103 165 H CA 0.618 56.666 56.048 -0.000 0.000 1.426 165 H CB 0.794 30.556 29.762 -0.000 0.000 1.424 165 H HN 1.260 nan 8.280 nan 0.000 0.599 166 V N 0.589 120.502 119.914 -0.001 0.000 3.098 166 V HA 0.648 4.766 4.120 -0.002 0.000 0.310 166 V C 1.131 177.224 176.094 -0.001 0.000 1.515 166 V CA -0.230 62.070 62.300 -0.001 0.000 1.020 166 V CB 2.080 33.903 31.823 -0.000 0.000 1.053 166 V HN 1.292 nan 8.190 nan 0.000 0.476 167 G N -0.016 108.784 108.800 -0.001 0.000 4.637 167 G HA2 0.392 4.350 3.960 -0.002 0.000 0.308 167 G HA3 0.392 4.350 3.960 -0.002 0.000 0.308 167 G C 0.385 175.285 174.900 -0.000 0.000 1.377 167 G CA -0.001 45.099 45.100 -0.001 0.000 1.176 167 G HN 0.481 nan 8.290 nan 0.000 0.601 168 L N 0.228 121.451 121.223 -0.001 0.000 2.093 168 L HA 0.007 4.345 4.340 -0.002 0.000 0.208 168 L C 2.679 179.547 176.870 -0.003 0.000 1.085 168 L CA 1.992 56.831 54.840 -0.001 0.000 0.755 168 L CB -0.241 41.818 42.059 -0.000 0.000 0.904 168 L HN 0.469 nan 8.230 nan 0.000 0.435 169 Q N -0.905 118.892 119.800 -0.004 0.000 2.084 169 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 169 Q C 2.124 178.118 176.000 -0.011 0.000 0.978 169 Q CA 1.718 57.516 55.803 -0.008 0.000 0.844 169 Q CB -0.141 28.591 28.738 -0.009 0.000 0.898 169 Q HN 0.636 nan 8.270 nan 0.000 0.426 170 A N 1.149 123.965 122.820 -0.007 0.000 1.845 170 A HA -0.224 4.094 4.320 -0.002 0.000 0.215 170 A C 2.109 179.694 177.584 0.002 0.000 1.195 170 A CA 1.617 53.652 52.037 -0.003 0.000 0.616 170 A CB -0.739 18.264 19.000 0.005 0.000 0.832 170 A HN 0.414 nan 8.150 nan 0.000 0.443 171 R N -0.749 119.754 120.500 0.005 0.000 2.127 171 R HA -0.165 4.173 4.340 -0.002 0.000 0.238 171 R C 2.033 178.332 176.300 -0.001 0.000 1.134 171 R CA 1.619 57.724 56.100 0.008 0.000 0.975 171 R CB -0.432 29.871 30.300 0.006 0.000 0.865 171 R HN 0.501 nan 8.270 nan 0.000 0.447 172 L N 0.195 121.413 121.223 -0.008 0.000 2.046 172 L HA -0.126 4.212 4.340 -0.002 0.000 0.208 172 L C 2.174 179.026 176.870 -0.030 0.000 1.077 172 L CA 1.775 56.606 54.840 -0.014 0.000 0.747 172 L CB -0.274 41.779 42.059 -0.011 0.000 0.896 172 L HN 0.204 nan 8.230 nan 0.000 0.432 173 M N -1.595 117.981 119.600 -0.040 0.000 2.447 173 M HA -0.016 4.463 4.480 -0.002 0.000 0.264 173 M C 1.965 178.211 176.300 -0.090 0.000 1.095 173 M CA 1.225 56.476 55.300 -0.081 0.000 1.125 173 M CB -0.098 32.446 32.600 -0.094 0.000 1.389 173 M HN 0.261 nan 8.290 nan 0.000 0.459 174 S N 0.095 115.780 115.700 -0.025 0.000 2.325 174 S HA -0.097 4.371 4.470 -0.002 0.000 0.214 174 S C 1.736 176.312 174.600 -0.039 0.000 1.031 174 S CA 1.209 59.428 58.200 0.031 0.000 0.972 174 S CB -0.339 62.914 63.200 0.089 0.000 0.908 174 S HN 0.555 nan 8.310 nan 0.000 0.453 175 Q N 1.259 121.046 119.800 -0.021 0.000 2.077 175 Q HA -0.147 4.191 4.340 -0.002 0.000 0.206 175 Q C 2.467 178.422 176.000 -0.075 0.000 0.989 175 Q CA 1.542 57.328 55.803 -0.029 0.000 0.853 175 Q CB -0.489 28.241 28.738 -0.013 0.000 0.907 175 Q HN 0.566 nan 8.270 nan 0.000 0.418 176 A N 1.115 123.885 122.820 -0.084 0.000 1.865 176 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 176 A C 2.112 179.603 177.584 -0.155 0.000 1.191 176 A CA 1.472 53.457 52.037 -0.086 0.000 0.623 176 A CB -0.851 18.114 19.000 -0.059 0.000 0.826 176 A HN 0.314 nan 8.150 nan 0.000 0.444 177 L N -1.221 119.822 121.223 -0.301 0.000 2.093 177 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 177 L C 2.757 179.247 176.870 -0.634 0.000 1.085 177 L CA 1.522 56.048 54.840 -0.523 0.000 0.755 177 L CB -0.544 40.978 42.059 -0.894 0.000 0.904 177 L HN 0.515 nan 8.230 nan 0.000 0.435 178 R N 1.676 121.853 120.500 -0.538 0.000 2.113 178 R HA -0.254 4.084 4.340 -0.002 0.000 0.244 178 R C 2.259 178.505 176.300 -0.091 0.000 1.142 178 R CA 2.460 58.436 56.100 -0.208 0.000 0.953 178 R CB -0.136 30.161 30.300 -0.004 0.000 0.860 178 R HN 0.457 nan 8.270 nan 0.000 0.438 179 K N -0.762 119.588 120.400 -0.083 0.000 2.356 179 K HA 0.005 4.324 4.320 -0.002 0.000 0.195 179 K C 1.844 178.426 176.600 -0.031 0.000 1.037 179 K CA 0.746 57.012 56.287 -0.034 0.000 1.014 179 K CB -0.020 32.468 32.500 -0.020 0.000 0.815 179 K HN 0.208 nan 8.250 nan 0.000 0.507 180 M N 2.409 121.976 119.600 -0.054 0.000 2.561 180 M HA -0.014 4.464 4.480 -0.002 0.000 0.238 180 M C 0.833 177.132 176.300 -0.001 0.000 1.131 180 M CA 0.895 56.184 55.300 -0.018 0.000 1.046 180 M CB -0.034 32.568 32.600 0.004 0.000 1.532 180 M HN 0.374 nan 8.290 nan 0.000 0.497 181 T N -2.581 111.964 114.554 -0.015 0.000 2.852 181 T HA 0.093 4.442 4.350 -0.002 0.000 0.256 181 T C 1.878 176.606 174.700 0.046 0.000 1.038 181 T CA 0.970 63.091 62.100 0.035 0.000 1.141 181 T CB -1.140 67.771 68.868 0.071 0.000 0.869 181 T HN 0.443 nan 8.240 nan 0.000 0.439 182 G N 1.793 110.618 108.800 0.041 0.000 2.476 182 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.218 182 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.218 182 G C 1.900 176.817 174.900 0.028 0.000 1.164 182 G CA 1.192 46.316 45.100 0.039 0.000 0.768 182 G HN 0.723 nan 8.290 nan 0.000 0.560 183 A N 0.604 123.436 122.820 0.020 0.000 1.858 183 A HA 0.047 4.366 4.320 -0.002 0.000 0.216 183 A C 2.472 180.065 177.584 0.016 0.000 1.190 183 A CA 1.467 53.513 52.037 0.014 0.000 0.617 183 A CB -0.576 18.429 19.000 0.008 0.000 0.827 183 A HN 0.356 nan 8.150 nan 0.000 0.443 184 L N -0.384 120.851 121.223 0.020 0.000 2.089 184 L HA -0.286 4.053 4.340 -0.002 0.000 0.213 184 L C 2.563 179.448 176.870 0.024 0.000 1.079 184 L CA 1.860 56.713 54.840 0.022 0.000 0.758 184 L CB -0.585 41.495 42.059 0.035 0.000 0.891 184 L HN 0.609 nan 8.230 nan 0.000 0.433 185 N N 0.035 118.754 118.700 0.032 0.000 2.080 185 N HA -0.187 4.552 4.740 -0.002 0.000 0.189 185 N C 1.587 177.110 175.510 0.022 0.000 1.036 185 N CA 1.656 54.724 53.050 0.031 0.000 0.846 185 N CB -0.076 38.434 38.487 0.038 0.000 1.015 185 N HN 0.209 nan 8.380 nan 0.000 0.423 186 N N 0.138 118.850 118.700 0.019 0.000 2.043 186 N HA -0.165 4.573 4.740 -0.002 0.000 0.193 186 N C 1.869 177.385 175.510 0.010 0.000 1.037 186 N CA 1.806 54.865 53.050 0.014 0.000 0.851 186 N CB -0.939 37.556 38.487 0.013 0.000 1.027 186 N HN 0.487 nan 8.380 nan 0.000 0.422 187 S N -0.595 115.110 115.700 0.009 0.000 2.356 187 S HA 0.007 4.476 4.470 -0.002 0.000 0.223 187 S C 1.697 176.299 174.600 0.004 0.000 1.032 187 S CA 1.496 59.699 58.200 0.005 0.000 1.005 187 S CB -0.710 62.491 63.200 0.002 0.000 0.867 187 S HN 0.563 nan 8.310 nan 0.000 0.449 188 G N 0.634 109.438 108.800 0.007 0.000 2.141 188 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.231 188 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.231 188 G C 0.074 174.975 174.900 0.002 0.000 0.984 188 G CA 0.151 45.255 45.100 0.007 0.000 0.660 188 G HN 0.740 nan 8.290 nan 0.000 0.525 189 T N 1.642 116.195 114.554 -0.001 0.000 2.897 189 T HA 0.536 4.884 4.350 -0.002 0.000 0.294 189 T C 0.469 175.162 174.700 -0.011 0.000 1.004 189 T CA 0.431 62.525 62.100 -0.010 0.000 1.106 189 T CB 1.627 70.483 68.868 -0.019 0.000 0.949 189 T HN 0.195 nan 8.240 nan 0.000 0.520 190 T N 2.759 117.302 114.554 -0.018 0.000 2.806 190 T HA 0.565 4.913 4.350 -0.002 0.000 0.290 190 T C 0.041 174.709 174.700 -0.053 0.000 0.966 190 T CA -0.612 61.478 62.100 -0.017 0.000 1.060 190 T CB 0.857 69.718 68.868 -0.011 0.000 0.927 190 T HN 0.722 nan 8.240 nan 0.000 0.485 191 A N 4.351 127.133 122.820 -0.062 0.000 2.273 191 A HA 0.684 5.003 4.320 -0.002 0.000 0.315 191 A C -0.181 177.288 177.584 -0.193 0.000 1.256 191 A CA -0.717 51.208 52.037 -0.186 0.000 0.851 191 A CB 0.145 19.019 19.000 -0.209 0.000 1.172 191 A HN 0.874 nan 8.150 nan 0.000 0.508 192 I N 2.413 122.837 120.570 -0.244 0.000 2.336 192 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 192 I C -1.043 174.911 176.117 -0.271 0.000 0.991 192 I CA -0.221 60.997 61.300 -0.138 0.000 1.227 192 I CB 1.065 39.023 38.000 -0.070 0.000 1.366 192 I HN 0.526 nan 8.210 nan 0.000 0.466 193 F N 6.371 126.312 119.950 -0.015 0.000 2.427 193 F HA 0.471 4.997 4.527 -0.002 0.000 0.346 193 F C 0.361 176.159 175.800 -0.003 0.000 1.120 193 F CA -0.497 57.488 58.000 -0.025 0.000 1.033 193 F CB 1.241 40.237 39.000 -0.006 0.000 1.126 193 F HN 0.228 nan 8.300 nan 0.000 0.462 194 I N 3.788 124.435 120.570 0.129 0.000 2.312 194 I HA 0.155 4.324 4.170 -0.002 0.000 0.291 194 I C -0.222 175.968 176.117 0.122 0.000 1.031 194 I CA -0.360 61.002 61.300 0.104 0.000 1.293 194 I CB 0.647 38.681 38.000 0.057 0.000 1.403 194 I HN 0.472 nan 8.210 nan 0.000 0.484 195 N N 6.245 125.032 118.700 0.144 0.000 2.621 195 N HA 0.209 4.947 4.740 -0.002 0.000 0.237 195 N C -0.816 174.771 175.510 0.128 0.000 0.997 195 N CA -0.572 52.556 53.050 0.131 0.000 0.918 195 N CB 0.363 38.941 38.487 0.152 0.000 1.122 195 N HN 0.381 nan 8.380 nan 0.000 0.510 196 N N 2.435 121.186 118.700 0.086 0.000 2.475 196 N HA 0.190 4.929 4.740 -0.002 0.000 0.267 196 N C -0.335 175.213 175.510 0.063 0.000 1.169 196 N CA 0.047 53.143 53.050 0.075 0.000 0.947 196 N CB 0.912 39.430 38.487 0.051 0.000 1.061 196 N HN 0.416 nan 8.380 nan 0.000 0.466 197 L N 1.669 122.937 121.223 0.075 0.000 2.334 197 L HA 0.812 5.151 4.340 -0.002 0.000 0.277 197 L C 0.981 177.869 176.870 0.030 0.000 1.075 197 L CA -0.422 54.445 54.840 0.045 0.000 0.804 197 L CB 0.793 42.892 42.059 0.065 0.000 1.174 197 L HN 0.701 nan 8.230 nan 0.000 0.438 210 T N 1.725 116.216 114.554 -0.104 0.000 3.462 210 T HA 0.491 4.840 4.350 -0.002 0.000 0.257 210 T C 1.194 175.840 174.700 -0.090 0.000 1.015 210 T CA 2.446 64.463 62.100 -0.138 0.000 1.135 210 T CB -1.859 66.856 68.868 -0.254 0.000 1.061 210 T HN 2.350 nan 8.240 nan 0.000 0.772 211 T N 1.320 115.837 114.554 -0.061 0.000 4.576 211 T HA -0.027 4.322 4.350 -0.002 0.000 0.316 211 T C 1.745 176.426 174.700 -0.032 0.000 0.916 211 T CA 2.008 64.085 62.100 -0.037 0.000 2.105 211 T CB -2.801 66.052 68.868 -0.026 0.000 1.902 211 T HN 1.969 nan 8.240 nan 0.000 0.973 212 T N -2.166 112.368 114.554 -0.033 0.000 13.029 212 T HA 0.036 4.385 4.350 -0.002 0.000 0.417 212 T C 2.774 177.458 174.700 -0.027 0.000 1.457 212 T CA 2.465 64.550 62.100 -0.025 0.000 2.388 212 T CB -1.893 66.964 68.868 -0.019 0.000 2.799 212 T HN 2.339 nan 8.240 nan 0.000 0.661 213 G N 0.469 109.247 108.800 -0.036 0.000 2.777 213 G HA2 0.431 4.390 3.960 -0.002 0.000 0.211 213 G HA3 0.431 4.390 3.960 -0.002 0.000 0.211 213 G C 1.692 176.552 174.900 -0.066 0.000 1.149 213 G CA 1.057 46.127 45.100 -0.050 0.000 0.785 213 G HN 1.589 nan 8.290 nan 0.000 0.536 214 G N 0.544 109.305 108.800 -0.065 0.000 2.625 214 G HA2 0.135 4.094 3.960 -0.002 0.000 0.214 214 G HA3 0.135 4.094 3.960 -0.002 0.000 0.214 214 G C 1.717 176.575 174.900 -0.070 0.000 1.132 214 G CA 1.558 46.611 45.100 -0.078 0.000 0.782 214 G HN 0.679 nan 8.290 nan 0.000 0.538 215 K N 0.827 121.205 120.400 -0.036 0.000 2.025 215 K HA 0.355 4.674 4.320 -0.002 0.000 0.207 215 K C 2.742 179.384 176.600 0.070 0.000 1.049 215 K CA 1.701 57.989 56.287 0.001 0.000 0.933 215 K CB -0.948 31.569 32.500 0.027 0.000 0.714 215 K HN 0.461 nan 8.250 nan 0.000 0.438 216 A N 0.245 123.120 122.820 0.093 0.000 1.929 216 A HA 0.171 4.490 4.320 -0.002 0.000 0.216 216 A C 2.347 180.067 177.584 0.228 0.000 1.176 216 A CA 1.418 53.583 52.037 0.213 0.000 0.628 216 A CB -0.325 18.792 19.000 0.196 0.000 0.816 216 A HN 0.412 nan 8.150 nan 0.000 0.444 217 L N 0.452 121.703 121.223 0.047 0.000 2.042 217 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 217 L C 2.278 179.159 176.870 0.018 0.000 1.076 217 L CA 2.467 57.297 54.840 -0.017 0.000 0.749 217 L CB -0.652 41.322 42.059 -0.143 0.000 0.893 217 L HN 0.502 nan 8.230 nan 0.000 0.432 218 K N -1.659 118.702 120.400 -0.066 0.000 2.160 218 K HA -0.233 4.086 4.320 -0.002 0.000 0.206 218 K C 1.805 178.219 176.600 -0.309 0.000 1.047 218 K CA 1.832 57.989 56.287 -0.216 0.000 0.930 218 K CB -0.199 32.077 32.500 -0.373 0.000 0.720 218 K HN 0.315 nan 8.250 nan 0.000 0.450 219 F N -1.303 118.615 119.950 -0.055 0.000 2.714 219 F HA 0.094 4.619 4.527 -0.003 0.000 0.294 219 F C 1.127 176.798 175.800 -0.216 0.000 1.120 219 F CA 0.187 58.089 58.000 -0.163 0.000 1.398 219 F CB 0.236 39.071 39.000 -0.275 0.000 1.120 219 F HN -0.016 nan 8.300 nan 0.000 0.589 220 Y N -0.248 120.127 120.300 0.124 0.000 2.478 220 Y HA 0.464 5.012 4.550 -0.003 0.000 0.261 220 Y C 1.355 177.291 175.900 0.060 0.000 1.127 220 Y CA -0.402 57.745 58.100 0.078 0.000 1.288 220 Y CB -0.390 38.091 38.460 0.035 0.000 1.084 220 Y HN -0.159 nan 8.280 nan 0.000 0.530 221 A N -0.290 122.635 122.820 0.174 0.000 2.401 221 A HA 0.326 4.645 4.320 -0.002 0.000 0.259 221 A C 1.093 178.732 177.584 0.090 0.000 1.103 221 A CA 0.177 52.292 52.037 0.130 0.000 0.789 221 A CB 0.313 19.372 19.000 0.098 0.000 1.035 221 A HN 0.274 nan 8.150 nan 0.000 0.491 222 S N 0.375 116.127 115.700 0.087 0.000 2.503 222 S HA 0.225 4.694 4.470 -0.002 0.000 0.217 222 S C 0.188 174.804 174.600 0.027 0.000 0.999 222 S CA 0.339 58.572 58.200 0.055 0.000 0.914 222 S CB 0.102 63.337 63.200 0.059 0.000 0.782 222 S HN 0.567 nan 8.310 nan 0.000 0.520 223 V N 2.030 121.966 119.914 0.037 0.000 2.777 223 V HA 0.436 4.555 4.120 -0.002 0.000 0.306 223 V C -1.046 175.068 176.094 0.034 0.000 1.112 223 V CA -0.823 61.486 62.300 0.016 0.000 0.917 223 V CB 2.150 33.982 31.823 0.014 0.000 1.018 223 V HN 0.131 nan 8.190 nan 0.000 0.426 224 R N 4.805 125.316 120.500 0.018 0.000 2.476 224 R HA 0.726 5.065 4.340 -0.002 0.000 0.305 224 R C -1.473 174.808 176.300 -0.031 0.000 0.965 224 R CA -0.664 55.460 56.100 0.041 0.000 0.867 224 R CB 2.202 32.562 30.300 0.101 0.000 1.176 224 R HN 0.544 nan 8.270 nan 0.000 0.447 225 L N 2.156 123.319 121.223 -0.099 0.000 2.307 225 L HA 0.350 4.689 4.340 -0.002 0.000 0.284 225 L C -0.160 176.396 176.870 -0.522 0.000 1.023 225 L CA -0.773 53.953 54.840 -0.190 0.000 0.810 225 L CB 1.585 43.590 42.059 -0.091 0.000 1.231 225 L HN 0.501 nan 8.230 nan 0.000 0.423 226 D N 3.392 123.483 120.400 -0.515 0.000 2.467 226 D HA 0.251 4.889 4.640 -0.002 0.000 0.220 226 D C -0.746 175.364 176.300 -0.316 0.000 1.103 226 D CA -0.304 53.245 54.000 -0.752 0.000 0.886 226 D CB 1.325 41.903 40.800 -0.370 0.000 1.025 226 D HN 0.065 nan 8.370 nan 0.000 0.514 227 V N 4.676 124.433 119.914 -0.261 0.000 2.498 227 V HA 0.471 4.590 4.120 -0.002 0.000 0.279 227 V C 0.681 176.742 176.094 -0.056 0.000 1.048 227 V CA -0.403 61.836 62.300 -0.101 0.000 0.967 227 V CB 1.216 33.019 31.823 -0.032 0.000 0.988 227 V HN 0.392 nan 8.190 nan 0.000 0.473 228 R N 2.285 122.748 120.500 -0.061 0.000 2.725 228 R HA 0.614 4.953 4.340 -0.002 0.000 0.277 228 R C -0.737 175.526 176.300 -0.062 0.000 0.987 228 R CA -1.019 55.057 56.100 -0.039 0.000 0.901 228 R CB 2.337 32.617 30.300 -0.033 0.000 1.207 228 R HN 0.706 nan 8.270 nan 0.000 0.463 229 R N 3.045 123.522 120.500 -0.038 0.000 2.254 229 R HA 0.278 4.617 4.340 -0.002 0.000 0.318 229 R C 0.560 176.834 176.300 -0.043 0.000 1.031 229 R CA -0.066 56.007 56.100 -0.045 0.000 0.905 229 R CB 0.484 30.770 30.300 -0.022 0.000 1.050 229 R HN 0.821 nan 8.270 nan 0.000 0.456 230 I N -0.981 119.555 120.570 -0.057 0.000 3.971 230 I HA 0.470 4.639 4.170 -0.002 0.000 0.303 230 I C 0.484 176.582 176.117 -0.032 0.000 1.233 230 I CA 0.017 61.291 61.300 -0.043 0.000 1.346 230 I CB 0.028 37.996 38.000 -0.053 0.000 1.273 230 I HN 0.557 nan 8.210 nan 0.000 0.448 231 E N 0.703 120.882 120.200 -0.035 0.000 2.504 231 E HA 0.612 4.961 4.350 -0.002 0.000 0.235 231 E C 0.035 176.625 176.600 -0.016 0.000 0.827 231 E CA -0.060 56.328 56.400 -0.021 0.000 0.903 231 E CB 0.910 30.599 29.700 -0.018 0.000 1.622 231 E HN 0.129 nan 8.360 nan 0.000 0.392 232 T N 0.933 115.482 114.554 -0.008 0.000 4.205 232 T HA 0.398 4.747 4.350 -0.002 0.000 0.219 232 T C -0.089 174.611 174.700 0.001 0.000 0.975 232 T CA 0.136 62.234 62.100 -0.004 0.000 1.484 232 T CB -1.753 67.113 68.868 -0.003 0.000 0.805 232 T HN 0.698 nan 8.240 nan 0.000 0.616 239 A N 0.928 123.750 122.820 0.003 0.000 3.258 239 A HA 0.440 4.759 4.320 -0.002 0.000 0.275 239 A C 1.327 178.913 177.584 0.004 0.000 1.452 239 A CA -0.237 51.801 52.037 0.003 0.000 1.120 239 A CB -0.666 18.334 19.000 0.001 0.000 1.107 239 A HN 0.294 nan 8.150 nan 0.000 0.651 240 V N 0.317 120.234 119.914 0.006 0.000 2.219 240 V HA -0.007 4.112 4.120 -0.002 0.000 0.248 240 V C 1.678 177.781 176.094 0.015 0.000 1.053 240 V CA 2.235 64.541 62.300 0.010 0.000 1.009 240 V CB -0.876 30.953 31.823 0.011 0.000 0.636 240 V HN 0.827 nan 8.190 nan 0.000 0.445 241 G N -1.638 107.172 108.800 0.016 0.000 2.561 241 G HA2 0.498 4.457 3.960 -0.002 0.000 0.310 241 G HA3 0.498 4.457 3.960 -0.002 0.000 0.310 241 G C -1.768 173.142 174.900 0.018 0.000 1.292 241 G CA -0.753 44.361 45.100 0.023 0.000 0.811 241 G HN 0.411 nan 8.290 nan 0.000 0.482 242 N N -0.821 117.892 118.700 0.022 0.000 2.265 242 N HA 0.565 5.304 4.740 -0.002 0.000 0.300 242 N C -0.651 174.858 175.510 -0.002 0.000 1.148 242 N CA -0.923 52.130 53.050 0.006 0.000 0.772 242 N CB 2.741 41.227 38.487 -0.001 0.000 1.434 242 N HN 0.527 nan 8.380 nan 0.000 0.481 243 R N 0.808 121.289 120.500 -0.032 0.000 2.254 243 R HA 0.355 4.693 4.340 -0.002 0.000 0.318 243 R C -0.952 175.252 176.300 -0.160 0.000 1.031 243 R CA 0.021 56.073 56.100 -0.080 0.000 0.905 243 R CB 0.629 30.890 30.300 -0.064 0.000 1.050 243 R HN 0.516 nan 8.270 nan 0.000 0.456 244 T N 3.953 118.305 114.554 -0.337 0.000 2.925 244 T HA 0.402 4.751 4.350 -0.002 0.000 0.285 244 T C -0.753 173.615 174.700 -0.554 0.000 1.021 244 T CA -0.701 61.130 62.100 -0.448 0.000 1.042 244 T CB 1.165 69.686 68.868 -0.578 0.000 1.037 244 T HN 0.548 nan 8.240 nan 0.000 0.481 245 R N 1.687 121.977 120.500 -0.349 0.000 2.532 245 R HA 0.661 5.000 4.340 -0.002 0.000 0.297 245 R C -1.918 174.280 176.300 -0.170 0.000 0.984 245 R CA -0.489 55.464 56.100 -0.246 0.000 0.884 245 R CB 1.106 31.328 30.300 -0.130 0.000 1.182 245 R HN 0.442 nan 8.270 nan 0.000 0.442 246 V N 3.998 123.844 119.914 -0.113 0.000 2.628 246 V HA 0.464 4.583 4.120 -0.002 0.000 0.306 246 V C -0.475 175.609 176.094 -0.016 0.000 1.045 246 V CA -0.806 61.468 62.300 -0.043 0.000 0.905 246 V CB 1.927 33.780 31.823 0.050 0.000 0.997 246 V HN 0.705 nan 8.190 nan 0.000 0.436 247 K N 2.582 122.964 120.400 -0.030 0.000 2.376 247 K HA 0.564 4.882 4.320 -0.002 0.000 0.257 247 K C -1.102 175.497 176.600 -0.002 0.000 0.939 247 K CA -0.601 55.691 56.287 0.010 0.000 0.809 247 K CB 1.971 34.490 32.500 0.033 0.000 1.121 247 K HN 0.479 nan 8.250 nan 0.000 0.425 248 V N 6.354 126.280 119.914 0.020 0.000 2.149 248 V HA -0.023 4.096 4.120 -0.002 0.000 0.245 248 V C 1.591 177.675 176.094 -0.017 0.000 1.349 248 V CA -0.144 62.149 62.300 -0.012 0.000 1.289 248 V CB -0.322 31.488 31.823 -0.022 0.000 1.401 248 V HN 0.753 nan 8.190 nan 0.000 0.501 249 V N 0.826 120.759 119.914 0.031 0.000 2.490 249 V HA -0.036 4.083 4.120 -0.002 0.000 0.250 249 V C 0.963 177.016 176.094 -0.068 0.000 1.061 249 V CA 1.373 63.733 62.300 0.100 0.000 1.064 249 V CB -0.332 31.602 31.823 0.185 0.000 0.670 249 V HN 0.660 nan 8.190 nan 0.000 0.461 250 K N 0.841 121.193 120.400 -0.079 0.000 2.316 250 K HA 0.495 4.814 4.320 -0.002 0.000 0.251 250 K C -1.278 175.243 176.600 -0.132 0.000 0.934 250 K CA -0.685 55.523 56.287 -0.131 0.000 0.802 250 K CB 1.338 33.807 32.500 -0.053 0.000 1.171 250 K HN 0.343 nan 8.250 nan 0.000 0.426 251 N N 3.428 122.030 118.700 -0.163 0.000 2.875 251 N HA 0.110 4.849 4.740 -0.002 0.000 0.253 251 N C -0.934 174.524 175.510 -0.088 0.000 1.296 251 N CA -0.332 52.652 53.050 -0.111 0.000 0.816 251 N CB 1.039 39.449 38.487 -0.129 0.000 1.504 251 N HN 0.519 nan 8.380 nan 0.000 0.582 252 K N 1.490 121.865 120.400 -0.042 0.000 2.476 252 K HA 0.138 4.456 4.320 -0.002 0.000 0.196 252 K C 1.251 177.848 176.600 -0.005 0.000 1.025 252 K CA 0.418 56.694 56.287 -0.018 0.000 1.138 252 K CB 0.218 32.722 32.500 0.008 0.000 0.860 252 K HN 0.490 nan 8.250 nan 0.000 0.515 253 V N -4.025 115.881 119.914 -0.013 0.000 3.398 253 V HA 0.339 4.458 4.120 -0.002 0.000 0.298 253 V C 0.287 176.376 176.094 -0.008 0.000 1.496 253 V CA -0.402 61.897 62.300 -0.002 0.000 1.044 253 V CB 0.580 32.406 31.823 0.004 0.000 0.880 253 V HN 0.072 nan 8.190 nan 0.000 0.443 254 S N -0.062 115.625 115.700 -0.022 0.000 2.615 254 S HA 0.616 5.085 4.470 -0.002 0.000 0.268 254 S C -3.266 171.310 174.600 -0.041 0.000 1.146 254 S CA -0.677 57.511 58.200 -0.019 0.000 0.818 254 S CB 1.842 65.034 63.200 -0.014 0.000 1.111 254 S HN 0.087 nan 8.310 nan 0.000 0.465 255 P HA 0.254 nan 4.420 nan 0.000 0.267 255 P C -2.355 174.891 177.300 -0.090 0.000 1.209 255 P CA -0.619 62.460 63.100 -0.035 0.000 0.763 255 P CB 0.198 31.907 31.700 0.015 0.000 0.816 256 P HA 0.241 nan 4.420 nan 0.000 0.282 256 P C -0.210 176.873 177.300 -0.362 0.000 1.287 256 P CA -0.218 62.601 63.100 -0.469 0.000 0.792 256 P CB 0.513 31.663 31.700 -0.916 0.000 1.163 257 F N -4.541 115.420 119.950 0.018 0.000 2.544 257 F HA -0.185 4.340 4.527 -0.003 0.000 0.389 257 F C 0.861 176.671 175.800 0.018 0.000 0.588 257 F CA 0.445 58.455 58.000 0.017 0.000 1.461 257 F CB -2.136 36.873 39.000 0.016 0.000 1.995 257 F HN 0.204 nan 8.300 nan 0.000 0.282 258 K N 1.806 122.287 120.400 0.134 0.000 2.149 258 K HA 0.478 4.797 4.320 -0.002 0.000 0.245 258 K C 0.340 176.991 176.600 0.084 0.000 1.024 258 K CA -0.196 56.151 56.287 0.100 0.000 0.899 258 K CB 0.765 33.305 32.500 0.067 0.000 1.038 258 K HN 0.364 nan 8.250 nan 0.000 0.496 259 Q N -0.905 118.938 119.800 0.072 0.000 2.421 259 Q HA 0.638 4.977 4.340 -0.002 0.000 0.280 259 Q C -1.464 174.571 176.000 0.057 0.000 1.085 259 Q CA -0.882 54.955 55.803 0.057 0.000 0.807 259 Q CB 2.595 31.362 28.738 0.047 0.000 1.405 259 Q HN 0.721 nan 8.270 nan 0.000 0.419 260 A N 1.483 124.335 122.820 0.053 0.000 2.556 260 A HA 0.762 5.081 4.320 -0.002 0.000 0.294 260 A C -1.476 176.124 177.584 0.027 0.000 1.091 260 A CA -0.571 51.512 52.037 0.077 0.000 0.704 260 A CB 1.942 21.024 19.000 0.136 0.000 1.300 260 A HN 0.678 nan 8.150 nan 0.000 0.406 261 E N -0.288 119.934 120.200 0.037 0.000 2.340 261 E HA 0.694 5.042 4.350 -0.002 0.000 0.273 261 E C -1.716 174.899 176.600 0.024 0.000 0.891 261 E CA -0.448 55.894 56.400 -0.097 0.000 0.757 261 E CB 2.509 32.168 29.700 -0.068 0.000 1.231 261 E HN 0.672 nan 8.360 nan 0.000 0.439 262 F N -1.330 118.618 119.950 -0.004 0.000 2.719 262 F HA 0.493 5.018 4.527 -0.002 0.000 0.309 262 F C -1.464 174.337 175.800 0.001 0.000 1.138 262 F CA -1.280 56.714 58.000 -0.010 0.000 0.943 262 F CB 0.898 39.887 39.000 -0.018 0.000 1.304 262 F HN 0.084 nan 8.300 nan 0.000 0.445 263 D N 2.169 122.722 120.400 0.254 0.000 2.175 263 D HA 0.624 5.263 4.640 -0.002 0.000 0.248 263 D C -0.419 176.029 176.300 0.246 0.000 1.047 263 D CA 0.046 54.142 54.000 0.160 0.000 0.883 263 D CB 2.273 43.123 40.800 0.082 0.000 1.180 263 D HN 0.616 nan 8.370 nan 0.000 0.438 264 I N 1.938 122.622 120.570 0.191 0.000 2.476 264 I HA 0.209 4.378 4.170 -0.002 0.000 0.281 264 I C -0.189 176.001 176.117 0.122 0.000 1.040 264 I CA -0.662 60.756 61.300 0.197 0.000 1.094 264 I CB 1.187 39.331 38.000 0.239 0.000 1.219 264 I HN 0.047 nan 8.210 nan 0.000 0.450 265 L N 5.226 126.511 121.223 0.103 0.000 2.418 265 L HA 0.381 4.719 4.340 -0.002 0.000 0.265 265 L C 0.740 177.656 176.870 0.077 0.000 1.143 265 L CA -0.686 54.196 54.840 0.070 0.000 0.809 265 L CB 0.070 42.160 42.059 0.052 0.000 1.124 265 L HN 0.675 nan 8.230 nan 0.000 0.456 266 Y N 0.330 120.658 120.300 0.047 0.000 2.810 266 Y HA 0.310 4.859 4.550 -0.002 0.000 0.332 266 Y C 1.466 177.402 175.900 0.061 0.000 1.243 266 Y CA -0.127 57.993 58.100 0.034 0.000 1.537 266 Y CB -0.391 38.075 38.460 0.011 0.000 1.265 266 Y HN 0.922 nan 8.280 nan 0.000 0.572 267 G N 0.819 109.670 108.800 0.084 0.000 2.267 267 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.257 267 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.257 267 G C 0.027 175.062 174.900 0.225 0.000 0.998 267 G CA 0.646 45.835 45.100 0.149 0.000 0.620 267 G HN 1.147 nan 8.290 nan 0.000 0.529 268 Q N -0.180 119.734 119.800 0.191 0.000 2.306 268 Q HA 0.613 4.951 4.340 -0.002 0.000 0.269 268 Q C 0.938 177.046 176.000 0.180 0.000 1.053 268 Q CA -0.505 55.376 55.803 0.131 0.000 0.879 268 Q CB 1.813 30.596 28.738 0.074 0.000 1.344 268 Q HN 0.336 nan 8.270 nan 0.000 0.464 269 G N 0.317 109.162 108.800 0.075 0.000 2.829 269 G HA2 0.382 4.341 3.960 -0.002 0.000 0.173 269 G HA3 0.382 4.341 3.960 -0.002 0.000 0.173 269 G C -0.100 174.931 174.900 0.218 0.000 1.476 269 G CA -0.826 44.346 45.100 0.120 0.000 1.072 269 G HN 0.521 nan 8.290 nan 0.000 0.577 270 I N 1.261 122.033 120.570 0.337 0.000 2.587 270 I HA 0.064 4.232 4.170 -0.002 0.000 0.284 270 I C 0.857 176.983 176.117 0.014 0.000 1.134 270 I CA 0.155 61.506 61.300 0.084 0.000 1.410 270 I CB 1.285 39.134 38.000 -0.252 0.000 1.392 270 I HN 0.239 nan 8.210 nan 0.000 0.545 271 S N 6.829 122.556 115.700 0.045 0.000 2.443 271 S HA 0.083 4.552 4.470 -0.002 0.000 0.284 271 S C 1.264 175.838 174.600 -0.042 0.000 1.206 271 S CA -0.364 57.840 58.200 0.006 0.000 1.074 271 S CB 0.239 63.453 63.200 0.023 0.000 0.963 271 S HN 0.691 nan 8.310 nan 0.000 0.501 272 R N 3.881 124.338 120.500 -0.072 0.000 2.109 272 R HA -0.143 4.196 4.340 -0.002 0.000 0.227 272 R C 1.692 177.937 176.300 -0.091 0.000 1.132 272 R CA 2.402 58.443 56.100 -0.099 0.000 0.907 272 R CB -0.507 29.732 30.300 -0.102 0.000 0.825 272 R HN 0.683 nan 8.270 nan 0.000 0.432 273 E N -0.221 119.927 120.200 -0.086 0.000 2.108 273 E HA -0.210 4.139 4.350 -0.002 0.000 0.203 273 E C 1.822 178.365 176.600 -0.095 0.000 1.022 273 E CA 1.714 58.057 56.400 -0.094 0.000 0.823 273 E CB -0.850 28.800 29.700 -0.084 0.000 0.744 273 E HN 0.662 nan 8.360 nan 0.000 0.456 274 G N 0.049 108.807 108.800 -0.070 0.000 2.514 274 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.217 274 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.217 274 G C 1.816 176.683 174.900 -0.055 0.000 1.198 274 G CA 1.361 46.426 45.100 -0.059 0.000 0.780 274 G HN 0.304 nan 8.290 nan 0.000 0.565 275 S N 0.521 116.196 115.700 -0.042 0.000 2.377 275 S HA -0.143 4.326 4.470 -0.002 0.000 0.224 275 S C 2.377 176.926 174.600 -0.085 0.000 1.042 275 S CA 1.451 59.624 58.200 -0.045 0.000 1.086 275 S CB -0.509 62.649 63.200 -0.069 0.000 0.995 275 S HN 0.346 nan 8.310 nan 0.000 0.428 276 L N 1.058 122.211 121.223 -0.116 0.000 2.010 276 L HA -0.230 4.109 4.340 -0.002 0.000 0.219 276 L C 2.306 179.100 176.870 -0.127 0.000 1.077 276 L CA 1.524 56.277 54.840 -0.145 0.000 0.773 276 L CB -0.789 41.174 42.059 -0.159 0.000 0.892 276 L HN 0.339 nan 8.230 nan 0.000 0.436 277 I N -0.529 119.962 120.570 -0.131 0.000 2.208 277 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 277 I C 2.175 178.247 176.117 -0.075 0.000 1.097 277 I CA 1.263 62.470 61.300 -0.156 0.000 1.363 277 I CB -0.456 37.373 38.000 -0.285 0.000 1.051 277 I HN 0.364 nan 8.210 nan 0.000 0.413 278 D N 0.769 121.139 120.400 -0.050 0.000 2.092 278 D HA -0.130 4.509 4.640 -0.002 0.000 0.203 278 D C 2.306 178.620 176.300 0.024 0.000 0.978 278 D CA 1.296 55.304 54.000 0.013 0.000 0.861 278 D CB -0.333 40.477 40.800 0.017 0.000 1.005 278 D HN 0.234 nan 8.370 nan 0.000 0.450 279 M N 0.897 120.473 119.600 -0.040 0.000 2.192 279 M HA -0.134 4.344 4.480 -0.002 0.000 0.259 279 M C 2.279 178.531 176.300 -0.080 0.000 1.071 279 M CA 1.679 56.904 55.300 -0.126 0.000 1.082 279 M CB -0.625 31.825 32.600 -0.250 0.000 1.373 279 M HN 0.073 nan 8.290 nan 0.000 0.408 280 G N -0.276 108.501 108.800 -0.038 0.000 2.418 280 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.217 280 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.217 280 G C 1.473 176.522 174.900 0.249 0.000 1.158 280 G CA 0.840 45.983 45.100 0.073 0.000 0.771 280 G HN 0.325 nan 8.290 nan 0.000 0.545 281 V N 1.993 122.027 119.914 0.199 0.000 2.237 281 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 281 V C 2.834 179.074 176.094 0.244 0.000 1.046 281 V CA 2.502 64.947 62.300 0.241 0.000 1.007 281 V CB -0.682 31.292 31.823 0.252 0.000 0.638 281 V HN 0.809 nan 8.190 nan 0.000 0.445 282 E N -0.166 120.183 120.200 0.248 0.000 2.204 282 E HA -0.272 4.077 4.350 -0.002 0.000 0.195 282 E C 1.527 178.351 176.600 0.374 0.000 0.990 282 E CA 1.814 58.382 56.400 0.280 0.000 0.821 282 E CB -0.375 29.495 29.700 0.282 0.000 0.750 282 E HN 0.737 nan 8.360 nan 0.000 0.477 283 H N -0.400 118.794 119.070 0.207 0.000 2.538 283 H HA 0.295 4.850 4.556 -0.002 0.000 0.286 283 H C 1.212 176.643 175.328 0.172 0.000 1.035 283 H CA 0.150 56.356 56.048 0.263 0.000 1.169 283 H CB 0.614 30.659 29.762 0.472 0.000 1.417 283 H HN 0.428 nan 8.280 nan 0.000 0.567 284 G N 0.041 108.982 108.800 0.236 0.000 2.228 284 G HA2 -0.421 3.538 3.960 -0.002 0.000 0.270 284 G HA3 -0.421 3.538 3.960 -0.002 0.000 0.270 284 G C 1.068 176.017 174.900 0.081 0.000 0.976 284 G CA 0.860 46.014 45.100 0.090 0.000 0.636 284 G HN 0.452 nan 8.290 nan 0.000 0.542 285 F N 0.500 120.557 119.950 0.178 0.000 2.186 285 F HA 0.244 4.770 4.527 -0.002 0.000 0.299 285 F C 1.857 177.841 175.800 0.307 0.000 1.090 285 F CA 1.483 59.618 58.000 0.225 0.000 1.307 285 F CB 0.080 39.193 39.000 0.188 0.000 1.019 285 F HN 0.426 nan 8.300 nan 0.000 0.489 286 I N -0.354 120.481 120.570 0.443 0.000 2.389 286 I HA 0.504 4.673 4.170 -0.002 0.000 0.288 286 I C -0.146 176.143 176.117 0.287 0.000 0.999 286 I CA -1.124 60.412 61.300 0.392 0.000 1.129 286 I CB 1.236 39.431 38.000 0.325 0.000 1.288 286 I HN -0.235 nan 8.210 nan 0.000 0.444 287 R N 5.586 126.225 120.500 0.232 0.000 2.441 287 R HA 0.581 4.920 4.340 -0.002 0.000 0.284 287 R C -0.370 176.022 176.300 0.154 0.000 1.070 287 R CA 0.123 56.315 56.100 0.152 0.000 1.047 287 R CB 1.099 31.460 30.300 0.101 0.000 1.016 287 R HN 0.734 nan 8.270 nan 0.000 0.477 288 K N 2.037 122.485 120.400 0.079 0.000 2.679 288 K HA 0.500 4.819 4.320 -0.002 0.000 0.188 288 K C -0.062 176.477 176.600 -0.101 0.000 1.055 288 K CA 0.128 56.385 56.287 -0.050 0.000 1.006 288 K CB 0.313 32.753 32.500 -0.100 0.000 1.317 288 K HN 0.975 nan 8.250 nan 0.000 0.584 289 S N 0.723 116.399 115.700 -0.040 0.000 2.544 289 S HA 0.457 4.926 4.470 -0.002 0.000 0.290 289 S C 1.048 175.610 174.600 -0.064 0.000 1.276 289 S CA 0.202 58.387 58.200 -0.026 0.000 1.075 289 S CB -0.121 63.084 63.200 0.010 0.000 0.849 289 S HN 1.531 nan 8.310 nan 0.000 0.494 290 G N 1.750 110.515 108.800 -0.059 0.000 2.093 290 G HA2 0.341 4.300 3.960 -0.002 0.000 0.250 290 G HA3 0.341 4.300 3.960 -0.002 0.000 0.250 290 G C 0.971 175.852 174.900 -0.032 0.000 1.056 290 G CA 0.580 45.638 45.100 -0.070 0.000 0.916 290 G HN 1.764 nan 8.290 nan 0.000 0.421 291 S N 0.532 116.167 115.700 -0.110 0.000 2.596 291 S HA -0.169 4.300 4.470 -0.002 0.000 0.260 291 S C 0.066 174.620 174.600 -0.077 0.000 1.282 291 S CA 1.799 59.969 58.200 -0.050 0.000 1.357 291 S CB -1.490 61.783 63.200 0.122 0.000 1.674 291 S HN 0.877 nan 8.310 nan 0.000 0.641 292 W N 0.690 121.836 121.300 -0.257 0.000 2.884 292 W HA 0.651 5.310 4.660 -0.002 0.000 0.336 292 W C -0.880 175.516 176.519 -0.206 0.000 1.038 292 W CA -0.626 56.624 57.345 -0.158 0.000 1.247 292 W CB 0.689 30.105 29.460 -0.072 0.000 1.351 292 W HN 0.060 nan 8.180 nan 0.000 0.446 293 F N 2.727 122.740 119.950 0.105 0.000 2.396 293 F HA 0.549 5.075 4.527 -0.002 0.000 0.343 293 F C 1.135 177.008 175.800 0.122 0.000 1.104 293 F CA -0.219 57.835 58.000 0.091 0.000 1.161 293 F CB 1.199 40.214 39.000 0.025 0.000 1.146 293 F HN 0.081 nan 8.300 nan 0.000 0.522 294 T N 0.879 115.618 114.554 0.307 0.000 2.909 294 T HA 0.531 4.880 4.350 -0.002 0.000 0.299 294 T C -1.764 173.109 174.700 0.289 0.000 1.073 294 T CA -0.768 61.470 62.100 0.230 0.000 0.999 294 T CB 1.591 70.549 68.868 0.151 0.000 1.098 294 T HN 0.463 nan 8.240 nan 0.000 0.477 295 Y N 1.600 121.970 120.300 0.116 0.000 2.361 295 Y HA 0.540 5.089 4.550 -0.002 0.000 0.337 295 Y C 0.215 176.181 175.900 0.110 0.000 0.965 295 Y CA -1.068 57.111 58.100 0.133 0.000 1.091 295 Y CB 1.741 40.294 38.460 0.155 0.000 1.182 295 Y HN 1.035 nan 8.280 nan 0.000 0.450 296 E N 4.454 124.336 120.200 -0.530 0.000 2.106 296 E HA -0.193 4.156 4.350 -0.002 0.000 0.175 296 E C 1.162 177.637 176.600 -0.209 0.000 1.448 296 E CA 1.756 57.872 56.400 -0.474 0.000 0.672 296 E CB -1.251 27.969 29.700 -0.800 0.000 1.057 296 E HN 1.267 nan 8.360 nan 0.000 0.321 297 G N 0.311 109.058 108.800 -0.089 0.000 2.196 297 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.268 297 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.268 297 G C 0.108 175.003 174.900 -0.008 0.000 0.975 297 G CA 0.642 45.720 45.100 -0.037 0.000 0.648 297 G HN 0.485 nan 8.290 nan 0.000 0.538 298 E N -0.006 120.202 120.200 0.013 0.000 2.343 298 E HA 0.403 4.752 4.350 -0.002 0.000 0.269 298 E C 0.041 176.650 176.600 0.016 0.000 1.047 298 E CA -0.514 55.913 56.400 0.045 0.000 0.874 298 E CB 0.848 30.633 29.700 0.141 0.000 1.033 298 E HN 0.195 nan 8.360 nan 0.000 0.409 299 Q N 1.919 121.692 119.800 -0.044 0.000 2.337 299 Q HA 0.105 4.443 4.340 -0.002 0.000 0.255 299 Q C 0.018 175.817 176.000 -0.334 0.000 0.997 299 Q CA 0.020 55.811 55.803 -0.019 0.000 0.925 299 Q CB 0.738 29.510 28.738 0.057 0.000 1.212 299 Q HN 0.424 nan 8.270 nan 0.000 0.436 300 L N 2.059 123.144 121.223 -0.229 0.000 2.249 300 L HA 0.464 4.803 4.340 -0.002 0.000 0.207 300 L C 0.788 177.465 176.870 -0.323 0.000 1.090 300 L CA 1.357 55.895 54.840 -0.504 0.000 0.802 300 L CB -0.105 41.921 42.059 -0.055 0.000 0.947 300 L HN 0.814 nan 8.230 nan 0.000 0.453 301 G N -2.245 106.454 108.800 -0.169 0.000 2.335 301 G HA2 0.344 4.303 3.960 -0.002 0.000 0.592 301 G HA3 0.344 4.303 3.960 -0.002 0.000 0.592 301 G C -0.975 173.459 174.900 -0.777 0.000 1.442 301 G CA -0.435 44.382 45.100 -0.471 0.000 0.976 301 G HN 0.213 nan 8.290 nan 0.000 0.652 302 Q N -0.508 118.442 119.800 -1.415 0.000 2.274 302 Q HA 0.858 5.197 4.340 -0.002 0.000 0.256 302 Q C 0.983 176.737 176.000 -0.412 0.000 0.927 302 Q CA 0.585 55.653 55.803 -1.225 0.000 0.939 302 Q CB 1.279 29.095 28.738 -1.538 0.000 1.201 302 Q HN 2.799 nan 8.270 nan 0.000 0.426 303 G N 1.365 110.117 108.800 -0.081 0.000 3.338 303 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.686 303 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.686 303 G C 0.451 175.436 174.900 0.141 0.000 1.053 303 G CA 0.109 45.253 45.100 0.073 0.000 0.852 303 G HN 1.047 nan 8.290 nan 0.000 0.545 304 K N 0.506 121.030 120.400 0.208 0.000 2.189 304 K HA -0.224 4.095 4.320 -0.002 0.000 0.207 304 K C 2.025 178.526 176.600 -0.166 0.000 1.046 304 K CA 2.251 58.442 56.287 -0.161 0.000 0.928 304 K CB -0.027 32.443 32.500 -0.050 0.000 0.720 304 K HN 0.595 nan 8.250 nan 0.000 0.458 305 E N 0.285 120.444 120.200 -0.067 0.000 2.072 305 E HA -0.102 4.246 4.350 -0.002 0.000 0.190 305 E C 1.754 178.323 176.600 -0.052 0.000 0.982 305 E CA 0.676 57.043 56.400 -0.055 0.000 0.803 305 E CB -0.245 29.438 29.700 -0.028 0.000 0.755 305 E HN 0.428 nan 8.360 nan 0.000 0.453 306 N N 0.792 119.456 118.700 -0.059 0.000 2.364 306 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 306 N C 1.635 177.134 175.510 -0.017 0.000 1.022 306 N CA 0.997 54.017 53.050 -0.050 0.000 0.883 306 N CB 0.123 38.537 38.487 -0.122 0.000 0.965 306 N HN 0.081 nan 8.380 nan 0.000 0.438 307 A N 1.140 123.916 122.820 -0.073 0.000 1.935 307 A HA -0.009 4.310 4.320 -0.002 0.000 0.214 307 A C 2.241 179.805 177.584 -0.033 0.000 1.178 307 A CA 0.389 52.386 52.037 -0.067 0.000 0.640 307 A CB -0.246 18.556 19.000 -0.329 0.000 0.825 307 A HN 0.111 nan 8.150 nan 0.000 0.447 308 R N -0.005 120.436 120.500 -0.098 0.000 2.083 308 R HA -0.196 4.143 4.340 -0.002 0.000 0.237 308 R C 2.521 178.804 176.300 -0.029 0.000 1.137 308 R CA 2.236 58.290 56.100 -0.077 0.000 0.951 308 R CB -0.353 29.901 30.300 -0.076 0.000 0.851 308 R HN 0.462 nan 8.270 nan 0.000 0.434 309 K N 0.543 120.940 120.400 -0.004 0.000 1.991 309 K HA -0.208 4.111 4.320 -0.002 0.000 0.212 309 K C 1.825 178.439 176.600 0.024 0.000 1.049 309 K CA 1.765 58.058 56.287 0.009 0.000 0.932 309 K CB -1.460 31.056 32.500 0.026 0.000 0.717 309 K HN 0.317 nan 8.250 nan 0.000 0.441 310 F N 0.970 120.893 119.950 -0.046 0.000 2.087 310 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 310 F C 2.041 177.823 175.800 -0.030 0.000 1.100 310 F CA 1.897 59.883 58.000 -0.024 0.000 1.226 310 F CB -0.388 38.606 39.000 -0.010 0.000 0.983 310 F HN 0.109 nan 8.300 nan 0.000 0.479 311 L N -0.259 120.932 121.223 -0.055 0.000 2.201 311 L HA -0.159 4.179 4.340 -0.002 0.000 0.212 311 L C 2.302 179.073 176.870 -0.165 0.000 1.105 311 L CA 1.309 56.068 54.840 -0.135 0.000 0.775 311 L CB -0.874 41.149 42.059 -0.061 0.000 0.913 311 L HN 0.225 nan 8.230 nan 0.000 0.440 312 L N -1.256 119.891 121.223 -0.126 0.000 2.056 312 L HA -0.192 4.146 4.340 -0.002 0.000 0.207 312 L C 2.375 179.168 176.870 -0.130 0.000 1.078 312 L CA 1.215 55.991 54.840 -0.106 0.000 0.749 312 L CB -0.243 41.774 42.059 -0.070 0.000 0.901 312 L HN 0.342 nan 8.230 nan 0.000 0.433 313 E N -0.446 119.654 120.200 -0.167 0.000 2.033 313 E HA -0.076 4.273 4.350 -0.002 0.000 0.189 313 E C 0.695 177.156 176.600 -0.231 0.000 0.979 313 E CA 0.411 56.708 56.400 -0.172 0.000 0.802 313 E CB 0.021 29.631 29.700 -0.151 0.000 0.763 313 E HN 0.318 nan 8.360 nan 0.000 0.449 314 N N 2.127 120.585 118.700 -0.404 0.000 3.245 314 N HA -0.012 4.726 4.740 -0.002 0.000 0.296 314 N C 0.734 176.090 175.510 -0.258 0.000 1.254 314 N CA 0.225 53.047 53.050 -0.380 0.000 1.190 314 N CB 0.662 38.755 38.487 -0.656 0.000 1.460 314 N HN 0.244 nan 8.380 nan 0.000 0.538 315 T N -2.143 112.308 114.554 -0.172 0.000 2.751 315 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 315 T C 1.184 175.825 174.700 -0.097 0.000 1.045 315 T CA 1.224 63.250 62.100 -0.123 0.000 1.142 315 T CB 0.108 68.921 68.868 -0.092 0.000 0.851 315 T HN 0.227 nan 8.240 nan 0.000 0.474 316 D N 1.192 121.543 120.400 -0.081 0.000 2.097 316 D HA -0.010 4.629 4.640 -0.002 0.000 0.195 316 D C 1.302 177.586 176.300 -0.027 0.000 0.989 316 D CA 0.854 54.829 54.000 -0.041 0.000 0.827 316 D CB -0.370 40.419 40.800 -0.018 0.000 0.966 316 D HN 0.357 nan 8.370 nan 0.000 0.456 317 V N 0.240 120.136 119.914 -0.030 0.000 3.611 317 V HA 0.251 4.369 4.120 -0.002 0.000 0.296 317 V C 1.564 177.605 176.094 -0.088 0.000 1.091 317 V CA 0.382 62.687 62.300 0.009 0.000 1.103 317 V CB 0.988 32.863 31.823 0.086 0.000 1.157 317 V HN 0.464 nan 8.190 nan 0.000 0.471 318 A N 0.312 123.034 122.820 -0.163 0.000 2.070 318 A HA -0.371 3.948 4.320 -0.002 0.000 0.231 318 A C 1.646 179.133 177.584 -0.162 0.000 0.501 318 A CA 2.235 54.162 52.037 -0.184 0.000 1.119 318 A CB -2.310 16.605 19.000 -0.142 0.000 1.430 318 A HN 0.892 nan 8.150 nan 0.000 0.706 319 N N -0.609 118.023 118.700 -0.113 0.000 2.188 319 N HA -0.029 4.710 4.740 -0.002 0.000 0.184 319 N C 1.667 177.128 175.510 -0.082 0.000 1.018 319 N CA 1.514 54.509 53.050 -0.091 0.000 0.858 319 N CB -0.149 38.300 38.487 -0.064 0.000 0.989 319 N HN 0.768 nan 8.380 nan 0.000 0.426 320 E N 0.110 120.277 120.200 -0.056 0.000 2.216 320 E HA -0.044 4.304 4.350 -0.002 0.000 0.192 320 E C 1.517 178.076 176.600 -0.070 0.000 0.988 320 E CA 0.585 56.980 56.400 -0.008 0.000 0.834 320 E CB 0.121 29.878 29.700 0.096 0.000 0.772 320 E HN 0.411 nan 8.360 nan 0.000 0.479 321 I N 0.819 121.264 120.570 -0.208 0.000 2.617 321 I HA -0.131 4.037 4.170 -0.002 0.000 0.256 321 I C 2.518 178.439 176.117 -0.326 0.000 1.167 321 I CA 0.601 61.692 61.300 -0.349 0.000 1.469 321 I CB -0.112 37.586 38.000 -0.504 0.000 1.098 321 I HN 0.122 nan 8.210 nan 0.000 0.436 322 E N 1.489 121.547 120.200 -0.236 0.000 2.112 322 E HA -0.226 4.123 4.350 -0.002 0.000 0.190 322 E C 2.012 178.494 176.600 -0.197 0.000 0.979 322 E CA 0.896 57.168 56.400 -0.214 0.000 0.814 322 E CB 0.282 29.886 29.700 -0.159 0.000 0.762 322 E HN 0.162 nan 8.360 nan 0.000 0.460 323 K N 1.547 121.857 120.400 -0.149 0.000 1.973 323 K HA -0.135 4.184 4.320 -0.002 0.000 0.212 323 K C 2.044 178.570 176.600 -0.123 0.000 1.047 323 K CA 1.840 58.068 56.287 -0.099 0.000 0.937 323 K CB -0.169 32.304 32.500 -0.045 0.000 0.721 323 K HN -0.063 nan 8.250 nan 0.000 0.440 324 K N 0.049 120.362 120.400 -0.146 0.000 2.074 324 K HA -0.142 4.177 4.320 -0.002 0.000 0.209 324 K C 2.134 178.432 176.600 -0.504 0.000 1.048 324 K CA 1.951 58.141 56.287 -0.163 0.000 0.926 324 K CB -0.305 32.165 32.500 -0.051 0.000 0.713 324 K HN 0.224 nan 8.250 nan 0.000 0.444 325 I N 1.075 121.188 120.570 -0.762 0.000 2.315 325 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 325 I C 2.837 178.803 176.117 -0.251 0.000 1.117 325 I CA 1.425 62.322 61.300 -0.673 0.000 1.404 325 I CB -0.546 37.114 38.000 -0.567 0.000 1.071 325 I HN 0.201 nan 8.210 nan 0.000 0.419 326 K N 1.005 121.289 120.400 -0.194 0.000 2.097 326 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 326 K C 1.789 178.368 176.600 -0.035 0.000 1.049 326 K CA 1.548 57.777 56.287 -0.097 0.000 0.933 326 K CB -0.917 31.529 32.500 -0.090 0.000 0.717 326 K HN 0.484 nan 8.250 nan 0.000 0.442 327 E N 0.046 120.235 120.200 -0.019 0.000 2.007 327 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 327 E C 2.291 178.945 176.600 0.090 0.000 0.999 327 E CA 1.351 57.777 56.400 0.042 0.000 0.811 327 E CB -0.144 29.600 29.700 0.073 0.000 0.762 327 E HN 0.551 nan 8.360 nan 0.000 0.450 328 K N 0.201 120.701 120.400 0.168 0.000 2.293 328 K HA -0.226 4.093 4.320 -0.002 0.000 0.204 328 K C 1.377 178.083 176.600 0.177 0.000 1.045 328 K CA 1.052 57.485 56.287 0.244 0.000 0.933 328 K CB 0.140 32.944 32.500 0.506 0.000 0.736 328 K HN -0.051 nan 8.250 nan 0.000 0.463 329 L N -2.008 119.288 121.223 0.123 0.000 3.211 329 L HA 0.377 4.716 4.340 -0.002 0.000 0.175 329 L C 1.085 177.988 176.870 0.054 0.000 1.378 329 L CA 1.006 55.904 54.840 0.098 0.000 0.987 329 L CB -0.293 41.821 42.059 0.091 0.000 1.457 329 L HN 0.152 nan 8.230 nan 0.000 0.628 330 G N 0.000 108.816 108.800 0.026 0.000 5.446 330 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 330 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 330 G CA 0.000 45.108 45.100 0.013 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925