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 1jvs_1_B DATA FIRST_RESID 0 DATA SEQUENCE GKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RXVEQCLEFS DATA SEQUENCE PRYAVXDDEA SAKLLKTXLQ QQGSRTEVLS GQQAACDXAA LEDVDQVXAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFXDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE XTPDQACRHP NWSXGRKISV DSATXXNKGL EYIEARWLFN ASASQXEVLI DATA SEQUENCE HPQSVIHSXV RYQDGSVLAQ LGEPDXRTPI AHTXAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AXEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKXDXR EPQCVDDVLS VDANAREVAR KEVXRLAS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.846 174.900 -0.090 0.000 0.946 0 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 1 K N 1.287 121.625 120.400 -0.104 0.000 2.205 1 K HA 0.554 4.874 4.320 0.000 0.000 0.279 1 K C -0.831 175.837 176.600 0.113 0.000 1.027 1 K CA -0.290 56.014 56.287 0.029 0.000 0.932 1 K CB 1.528 34.084 32.500 0.095 0.000 1.032 1 K HN 0.159 nan 8.250 nan 0.000 0.466 2 Q N 2.474 122.331 119.800 0.096 0.000 2.274 2 Q HA 0.396 4.736 4.340 0.000 0.000 0.256 2 Q C -0.621 175.441 176.000 0.104 0.000 0.927 2 Q CA -0.279 55.583 55.803 0.099 0.000 0.939 2 Q CB 0.944 29.725 28.738 0.071 0.000 1.201 2 Q HN 0.473 nan 8.270 nan 0.000 0.426 3 L N -1.215 120.069 121.223 0.102 0.000 2.354 3 L HA 0.917 5.258 4.340 0.000 0.000 0.264 3 L C -0.391 176.503 176.870 0.039 0.000 1.008 3 L CA -0.909 53.971 54.840 0.066 0.000 0.819 3 L CB 2.422 44.513 42.059 0.054 0.000 1.339 3 L HN 0.405 nan 8.230 nan 0.000 0.420 4 T N 2.130 116.694 114.554 0.015 0.000 2.807 4 T HA 0.657 5.008 4.350 0.000 0.000 0.279 4 T C -0.692 173.995 174.700 -0.022 0.000 0.993 4 T CA -0.400 61.703 62.100 0.006 0.000 0.970 4 T CB 0.709 69.578 68.868 0.002 0.000 0.950 4 T HN 0.557 nan 8.240 nan 0.000 0.441 5 I N 5.551 126.102 120.570 -0.032 0.000 2.354 5 I HA 0.327 4.497 4.170 0.000 0.000 0.286 5 I C -0.784 175.310 176.117 -0.039 0.000 1.007 5 I CA -1.010 60.258 61.300 -0.053 0.000 1.167 5 I CB 1.476 39.424 38.000 -0.087 0.000 1.320 5 I HN 0.359 nan 8.210 nan 0.000 0.458 6 L N 6.065 127.265 121.223 -0.037 0.000 2.283 6 L HA 0.446 4.786 4.340 0.000 0.000 0.287 6 L C 0.849 177.703 176.870 -0.027 0.000 1.073 6 L CA -0.076 54.747 54.840 -0.028 0.000 0.822 6 L CB 0.309 42.352 42.059 -0.027 0.000 1.186 6 L HN 0.853 nan 8.230 nan 0.000 0.436 7 G N 2.161 110.949 108.800 -0.020 0.000 2.452 7 G HA2 -0.253 3.707 3.960 0.000 0.000 0.275 7 G HA3 -0.253 3.707 3.960 0.000 0.000 0.275 7 G C 0.844 175.728 174.900 -0.027 0.000 1.131 7 G CA 0.391 45.481 45.100 -0.018 0.000 1.031 7 G HN 0.778 nan 8.290 nan 0.000 0.511 8 S N -1.114 114.569 115.700 -0.029 0.000 2.428 8 S HA -0.066 4.404 4.470 0.000 0.000 0.230 8 S C 2.303 176.884 174.600 -0.031 0.000 1.014 8 S CA 1.945 60.119 58.200 -0.044 0.000 0.957 8 S CB -0.262 62.911 63.200 -0.046 0.000 0.784 8 S HN 1.572 nan 8.310 nan 0.000 0.499 9 T N -1.347 113.200 114.554 -0.011 0.000 3.100 9 T HA 0.373 4.723 4.350 0.000 0.000 0.253 9 T C 1.052 175.751 174.700 -0.003 0.000 1.118 9 T CA 0.219 62.319 62.100 -0.000 0.000 1.058 9 T CB -0.398 68.475 68.868 0.009 0.000 0.953 9 T HN 0.442 nan 8.240 nan 0.000 0.515 10 G N 0.483 109.276 108.800 -0.010 0.000 2.563 10 G HA2 0.368 4.328 3.960 0.000 0.000 0.283 10 G HA3 0.368 4.328 3.960 0.000 0.000 0.283 10 G C 0.997 175.887 174.900 -0.016 0.000 1.309 10 G CA -0.023 45.071 45.100 -0.009 0.000 1.022 10 G HN 0.161 nan 8.290 nan 0.000 0.501 11 S N -1.243 114.448 115.700 -0.015 0.000 2.359 11 S HA -0.148 4.322 4.470 0.000 0.000 0.224 11 S C 2.347 176.926 174.600 -0.035 0.000 1.035 11 S CA 1.095 59.282 58.200 -0.021 0.000 1.018 11 S CB -0.325 62.864 63.200 -0.018 0.000 0.876 11 S HN 0.366 nan 8.310 nan 0.000 0.448 12 I N 1.563 122.110 120.570 -0.038 0.000 2.252 12 I HA -0.049 4.121 4.170 0.000 0.000 0.245 12 I C 2.735 178.812 176.117 -0.066 0.000 1.102 12 I CA 1.449 62.717 61.300 -0.053 0.000 1.385 12 I CB -2.067 35.905 38.000 -0.046 0.000 1.064 12 I HN 0.449 nan 8.210 nan 0.000 0.414 13 G N 0.039 108.803 108.800 -0.060 0.000 2.418 13 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 13 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 13 G C 1.833 176.679 174.900 -0.091 0.000 1.158 13 G CA 0.979 46.032 45.100 -0.079 0.000 0.771 13 G HN 0.392 nan 8.290 nan 0.000 0.545 14 C N 0.603 119.868 119.300 -0.059 0.000 2.440 14 C HA 0.037 4.497 4.460 0.000 0.000 0.278 14 C C 3.381 178.342 174.990 -0.048 0.000 1.295 14 C CA 1.224 60.217 59.018 -0.042 0.000 1.738 14 C CB -0.740 26.994 27.740 -0.011 0.000 1.987 14 C HN 0.406 nan 8.230 nan 0.000 0.492 15 S N 0.590 116.255 115.700 -0.058 0.000 2.402 15 S HA -0.160 4.311 4.470 0.000 0.000 0.229 15 S C 2.063 176.606 174.600 -0.094 0.000 1.021 15 S CA 1.880 60.041 58.200 -0.065 0.000 0.974 15 S CB -0.532 62.624 63.200 -0.073 0.000 0.800 15 S HN 0.896 nan 8.310 nan 0.000 0.484 16 T N 0.885 115.364 114.554 -0.126 0.000 2.857 16 T HA 0.116 4.466 4.350 0.000 0.000 0.266 16 T C 1.731 176.301 174.700 -0.217 0.000 1.048 16 T CA 0.601 62.595 62.100 -0.177 0.000 1.139 16 T CB -0.526 68.230 68.868 -0.187 0.000 0.874 16 T HN 0.272 nan 8.240 nan 0.000 0.455 17 L N 0.940 122.019 121.223 -0.240 0.000 2.141 17 L HA -0.022 4.318 4.340 0.000 0.000 0.209 17 L C 2.728 179.546 176.870 -0.087 0.000 1.094 17 L CA 1.570 56.176 54.840 -0.390 0.000 0.763 17 L CB -0.553 41.192 42.059 -0.524 0.000 0.908 17 L HN 0.321 nan 8.230 nan 0.000 0.437 18 D N -0.348 120.058 120.400 0.010 0.000 2.178 18 D HA -0.130 4.511 4.640 0.000 0.000 0.202 18 D C 2.131 178.548 176.300 0.196 0.000 0.974 18 D CA 0.836 54.923 54.000 0.145 0.000 0.841 18 D CB 0.254 41.118 40.800 0.107 0.000 0.953 18 D HN 0.026 nan 8.370 nan 0.000 0.478 19 V N 0.535 120.459 119.914 0.017 0.000 2.358 19 V HA -0.193 3.927 4.120 0.000 0.000 0.246 19 V C 2.739 178.852 176.094 0.032 0.000 1.047 19 V CA 1.632 63.914 62.300 -0.031 0.000 1.035 19 V CB -0.399 31.315 31.823 -0.181 0.000 0.658 19 V HN 0.299 nan 8.190 nan 0.000 0.452 20 V N -0.560 119.338 119.914 -0.027 0.000 2.515 20 V HA -0.210 3.910 4.120 0.000 0.000 0.250 20 V C 2.417 178.683 176.094 0.287 0.000 1.058 20 V CA 2.191 64.557 62.300 0.110 0.000 1.064 20 V CB -0.972 30.872 31.823 0.034 0.000 0.675 20 V HN 0.465 nan 8.190 nan 0.000 0.461 21 R N -0.379 120.313 120.500 0.321 0.000 2.127 21 R HA -0.204 4.137 4.340 0.000 0.000 0.238 21 R C 2.202 178.589 176.300 0.144 0.000 1.134 21 R CA 2.161 58.434 56.100 0.287 0.000 0.975 21 R CB -0.389 30.074 30.300 0.270 0.000 0.865 21 R HN 0.704 nan 8.270 nan 0.000 0.447 22 H N -0.807 118.331 119.070 0.112 0.000 2.548 22 H HA 0.169 4.725 4.556 0.000 0.000 0.268 22 H C -0.036 175.350 175.328 0.097 0.000 0.975 22 H CA 0.839 56.935 56.048 0.080 0.000 1.195 22 H CB 0.378 30.168 29.762 0.046 0.000 1.397 22 H HN 0.175 nan 8.280 nan 0.000 0.572 23 N N 0.564 119.427 118.700 0.272 0.000 2.672 23 N HA 0.049 4.789 4.740 0.000 0.000 0.295 23 N C -2.243 173.484 175.510 0.363 0.000 1.924 23 N CA -0.693 52.520 53.050 0.271 0.000 0.851 23 N CB 1.488 40.157 38.487 0.303 0.000 1.281 23 N HN 0.243 nan 8.380 nan 0.000 0.494 24 P HA -0.133 nan 4.420 nan 0.000 0.219 24 P C 0.753 178.171 177.300 0.197 0.000 1.146 24 P CA 1.385 64.623 63.100 0.231 0.000 0.808 24 P CB 0.552 32.339 31.700 0.145 0.000 0.779 25 E N -1.054 119.270 120.200 0.208 0.000 2.435 25 E HA -0.083 4.267 4.350 0.000 0.000 0.195 25 E C 1.430 177.995 176.600 -0.059 0.000 1.029 25 E CA 0.757 57.206 56.400 0.081 0.000 0.865 25 E CB -0.520 29.206 29.700 0.043 0.000 0.833 25 E HN 0.551 nan 8.360 nan 0.000 0.510 26 H N -1.464 117.526 119.070 -0.133 0.000 2.639 26 H HA 0.244 4.800 4.556 0.000 0.000 0.267 26 H C -0.242 174.629 175.328 -0.762 0.000 0.958 26 H CA 0.187 55.949 56.048 -0.477 0.000 1.221 26 H CB 0.312 29.677 29.762 -0.662 0.000 1.446 26 H HN -0.061 nan 8.280 nan 0.000 0.512 27 F N 0.160 120.210 119.950 0.167 0.000 2.556 27 F HA 0.451 4.978 4.527 0.000 0.000 0.314 27 F C 0.043 175.902 175.800 0.097 0.000 1.106 27 F CA -1.159 56.905 58.000 0.108 0.000 0.911 27 F CB 2.010 41.064 39.000 0.089 0.000 1.190 27 F HN -0.225 nan 8.300 nan 0.000 0.448 28 R N 2.300 122.944 120.500 0.240 0.000 2.480 28 R HA 0.731 5.072 4.340 0.000 0.000 0.306 28 R C -1.955 174.438 176.300 0.156 0.000 0.958 28 R CA -0.585 55.619 56.100 0.173 0.000 0.861 28 R CB 1.649 32.013 30.300 0.107 0.000 1.171 28 R HN 0.575 nan 8.270 nan 0.000 0.445 29 V N 6.747 126.751 119.914 0.151 0.000 2.389 29 V HA 0.051 4.172 4.120 0.000 0.000 0.264 29 V C 1.284 177.440 176.094 0.104 0.000 1.049 29 V CA -0.142 62.219 62.300 0.101 0.000 0.932 29 V CB 1.063 32.929 31.823 0.071 0.000 1.011 29 V HN 0.816 nan 8.190 nan 0.000 0.475 30 V N 2.433 122.405 119.914 0.097 0.000 2.992 30 V HA 0.620 4.740 4.120 0.000 0.000 0.250 30 V C 0.753 176.941 176.094 0.155 0.000 1.090 30 V CA 0.921 63.290 62.300 0.114 0.000 1.101 30 V CB 0.160 32.057 31.823 0.123 0.000 0.743 30 V HN 0.851 nan 8.190 nan 0.000 0.468 31 A N 0.224 123.120 122.820 0.127 0.000 2.488 31 A HA 0.810 5.130 4.320 0.000 0.000 0.298 31 A C -1.228 176.398 177.584 0.070 0.000 1.044 31 A CA -0.545 51.577 52.037 0.141 0.000 0.693 31 A CB 1.553 20.637 19.000 0.140 0.000 1.272 31 A HN 0.341 nan 8.150 nan 0.000 0.402 32 L N 1.822 123.088 121.223 0.071 0.000 2.362 32 L HA 0.787 5.127 4.340 0.000 0.000 0.271 32 L C -0.939 175.950 176.870 0.031 0.000 1.002 32 L CA -1.099 53.760 54.840 0.032 0.000 0.818 32 L CB 2.158 44.237 42.059 0.035 0.000 1.298 32 L HN 0.455 nan 8.230 nan 0.000 0.420 33 V N 1.649 121.568 119.914 0.009 0.000 2.638 33 V HA 0.886 5.007 4.120 0.000 0.000 0.306 33 V C -0.181 175.914 176.094 0.002 0.000 1.052 33 V CA -0.303 62.001 62.300 0.007 0.000 0.885 33 V CB 1.583 33.403 31.823 -0.005 0.000 0.999 33 V HN 0.966 nan 8.190 nan 0.000 0.424 34 A N 3.114 125.938 122.820 0.007 0.000 2.566 34 A HA 0.996 5.316 4.320 0.000 0.000 0.291 34 A C 0.681 178.270 177.584 0.007 0.000 1.278 34 A CA 0.181 52.221 52.037 0.006 0.000 0.711 34 A CB 1.077 20.084 19.000 0.010 0.000 1.332 34 A HN 0.946 nan 8.150 nan 0.000 0.478 35 G N -0.905 107.900 108.800 0.008 0.000 2.598 35 G HA2 0.338 4.298 3.960 0.000 0.000 0.225 35 G HA3 0.338 4.298 3.960 0.000 0.000 0.225 35 G C 0.678 175.584 174.900 0.010 0.000 1.631 35 G CA 0.570 45.675 45.100 0.008 0.000 0.821 35 G HN 0.550 nan 8.290 nan 0.000 0.610 36 K N -0.056 120.350 120.400 0.010 0.000 2.481 36 K HA 0.167 4.487 4.320 0.000 0.000 0.210 36 K C 0.204 176.812 176.600 0.013 0.000 1.161 36 K CA -0.342 55.951 56.287 0.011 0.000 1.023 36 K CB 0.723 33.229 32.500 0.010 0.000 0.971 36 K HN 0.089 nan 8.250 nan 0.000 0.577 37 N N 2.409 121.117 118.700 0.013 0.000 2.819 37 N HA -0.002 4.739 4.740 0.000 0.000 0.284 37 N C 0.809 176.329 175.510 0.018 0.000 1.196 37 N CA 0.146 53.205 53.050 0.015 0.000 1.114 37 N CB 0.363 38.859 38.487 0.015 0.000 1.437 37 N HN -0.121 nan 8.380 nan 0.000 0.518 38 V N 1.963 121.888 119.914 0.017 0.000 2.343 38 V HA -0.228 3.892 4.120 0.000 0.000 0.247 38 V C 2.141 178.248 176.094 0.022 0.000 1.051 38 V CA 1.856 64.167 62.300 0.020 0.000 1.036 38 V CB -0.782 31.052 31.823 0.017 0.000 0.654 38 V HN 0.543 nan 8.190 nan 0.000 0.451 39 T N -0.566 114.000 114.554 0.019 0.000 2.665 39 T HA -0.197 4.153 4.350 0.000 0.000 0.268 39 T C 1.305 176.021 174.700 0.026 0.000 1.035 39 T CA 1.425 63.537 62.100 0.020 0.000 1.151 39 T CB -0.174 68.704 68.868 0.017 0.000 0.862 39 T HN 0.328 nan 8.240 nan 0.000 0.438 43 E N 1.131 121.358 120.200 0.045 0.000 2.118 43 E HA -0.238 4.112 4.350 0.000 0.000 0.195 43 E C 2.002 178.652 176.600 0.084 0.000 0.992 43 E CA 1.870 58.298 56.400 0.046 0.000 0.804 43 E CB -0.174 29.553 29.700 0.044 0.000 0.741 43 E HN 0.732 nan 8.360 nan 0.000 0.458 44 Q N -0.399 119.483 119.800 0.137 0.000 2.119 44 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 44 Q C 2.454 178.614 176.000 0.267 0.000 0.972 44 Q CA 1.338 57.305 55.803 0.274 0.000 0.847 44 Q CB -0.189 28.670 28.738 0.203 0.000 0.903 44 Q HN 0.290 nan 8.270 nan 0.000 0.433 45 C N 0.271 119.657 119.300 0.143 0.000 2.440 45 C HA -0.074 4.386 4.460 0.000 0.000 0.278 45 C C 2.345 177.373 174.990 0.063 0.000 1.295 45 C CA 0.273 59.356 59.018 0.108 0.000 1.738 45 C CB -0.718 27.062 27.740 0.068 0.000 1.987 45 C HN 0.412 nan 8.230 nan 0.000 0.492 46 L N 0.665 121.906 121.223 0.031 0.000 2.291 46 L HA -0.017 4.323 4.340 0.000 0.000 0.214 46 L C 2.368 179.190 176.870 -0.079 0.000 1.120 46 L CA 1.590 56.420 54.840 -0.016 0.000 0.799 46 L CB -0.904 41.145 42.059 -0.017 0.000 0.925 46 L HN 0.461 nan 8.230 nan 0.000 0.446 47 E N -1.295 118.824 120.200 -0.135 0.000 2.127 47 E HA -0.073 4.277 4.350 0.000 0.000 0.191 47 E C 1.564 177.821 176.600 -0.571 0.000 0.964 47 E CA 0.531 56.681 56.400 -0.417 0.000 0.832 47 E CB 0.046 29.342 29.700 -0.673 0.000 0.790 47 E HN 0.415 nan 8.360 nan 0.000 0.465 48 F N 0.776 120.735 119.950 0.016 0.000 2.727 48 F HA 0.266 4.793 4.527 0.001 0.000 0.302 48 F C 0.513 176.325 175.800 0.020 0.000 1.097 48 F CA 0.016 58.031 58.000 0.023 0.000 1.330 48 F CB 0.587 39.605 39.000 0.030 0.000 1.084 48 F HN -0.209 nan 8.300 nan 0.000 0.578 49 S N 0.900 116.662 115.700 0.105 0.000 3.550 49 S HA -0.146 4.324 4.470 0.000 0.000 0.372 49 S C -2.212 172.431 174.600 0.071 0.000 0.966 49 S CA -0.098 58.139 58.200 0.061 0.000 1.229 49 S CB -1.918 61.299 63.200 0.028 0.000 0.917 49 S HN 0.245 nan 8.310 nan 0.000 0.496 50 P HA 0.177 nan 4.420 nan 0.000 0.272 50 P C 0.814 178.112 177.300 -0.003 0.000 1.230 50 P CA -0.543 62.601 63.100 0.073 0.000 0.788 50 P CB 0.781 32.540 31.700 0.099 0.000 0.949 51 R N 1.007 121.475 120.500 -0.054 0.000 2.090 51 R HA -0.018 4.322 4.340 0.000 0.000 0.228 51 R C 0.040 176.069 176.300 -0.452 0.000 1.110 51 R CA 1.151 57.078 56.100 -0.288 0.000 0.973 51 R CB -0.035 30.036 30.300 -0.382 0.000 0.869 51 R HN 0.507 nan 8.270 nan 0.000 0.440 52 Y N -1.253 119.062 120.300 0.025 0.000 2.512 52 Y HA 0.646 5.196 4.550 0.001 0.000 0.348 52 Y C -0.586 175.326 175.900 0.021 0.000 0.990 52 Y CA -1.208 56.904 58.100 0.020 0.000 1.033 52 Y CB 2.274 40.742 38.460 0.013 0.000 1.259 52 Y HN -0.038 nan 8.280 nan 0.000 0.461 53 A N 2.122 125.054 122.820 0.185 0.000 2.359 53 A HA 0.840 5.160 4.320 0.000 0.000 0.303 53 A C -1.433 176.206 177.584 0.092 0.000 1.066 53 A CA -0.559 51.544 52.037 0.110 0.000 0.730 53 A CB 0.757 19.804 19.000 0.078 0.000 1.211 53 A HN 0.505 nan 8.150 nan 0.000 0.439 57 D N 1.104 121.508 120.400 0.007 0.000 2.401 57 D HA 0.059 4.699 4.640 0.000 0.000 0.254 57 D C 1.150 177.455 176.300 0.009 0.000 1.192 57 D CA 0.269 54.274 54.000 0.007 0.000 0.885 57 D CB 0.947 41.752 40.800 0.008 0.000 1.147 57 D HN 0.004 nan 8.370 nan 0.000 0.478 58 E N 3.364 123.568 120.200 0.007 0.000 2.110 58 E HA -0.194 4.156 4.350 0.000 0.000 0.193 58 E C 1.639 178.245 176.600 0.009 0.000 0.988 58 E CA 1.079 57.484 56.400 0.008 0.000 0.804 58 E CB -0.166 29.538 29.700 0.007 0.000 0.745 58 E HN 0.631 nan 8.360 nan 0.000 0.458 59 A N 0.179 123.004 122.820 0.009 0.000 1.898 59 A HA -0.101 4.219 4.320 0.000 0.000 0.216 59 A C 2.494 180.085 177.584 0.011 0.000 1.181 59 A CA 1.671 53.714 52.037 0.009 0.000 0.620 59 A CB -0.510 18.495 19.000 0.008 0.000 0.819 59 A HN 0.240 nan 8.150 nan 0.000 0.442 60 S N 0.131 115.838 115.700 0.011 0.000 2.382 60 S HA -0.072 4.399 4.470 0.000 0.000 0.228 60 S C 2.272 176.882 174.600 0.015 0.000 1.027 60 S CA 1.189 59.397 58.200 0.013 0.000 0.991 60 S CB -0.461 62.747 63.200 0.013 0.000 0.823 60 S HN 0.787 nan 8.310 nan 0.000 0.469 61 A N 1.835 124.664 122.820 0.016 0.000 1.877 61 A HA -0.156 4.165 4.320 0.000 0.000 0.216 61 A C 2.038 179.634 177.584 0.019 0.000 1.186 61 A CA 1.869 53.918 52.037 0.020 0.000 0.620 61 A CB -0.567 18.445 19.000 0.020 0.000 0.822 61 A HN 0.482 nan 8.150 nan 0.000 0.443 62 K N -0.832 119.577 120.400 0.016 0.000 2.063 62 K HA -0.162 4.159 4.320 0.000 0.000 0.208 62 K C 1.900 178.508 176.600 0.014 0.000 1.048 62 K CA 1.633 57.929 56.287 0.014 0.000 0.928 62 K CB -0.286 32.221 32.500 0.012 0.000 0.713 62 K HN 0.324 nan 8.250 nan 0.000 0.442 63 L N 1.384 122.615 121.223 0.013 0.000 2.056 63 L HA -0.112 4.228 4.340 0.000 0.000 0.207 63 L C 2.104 178.983 176.870 0.014 0.000 1.078 63 L CA 1.302 56.149 54.840 0.012 0.000 0.749 63 L CB -0.654 41.412 42.059 0.012 0.000 0.901 63 L HN 0.298 nan 8.230 nan 0.000 0.433 64 L N -0.290 120.943 121.223 0.017 0.000 2.046 64 L HA -0.211 4.129 4.340 0.000 0.000 0.208 64 L C 2.526 179.408 176.870 0.019 0.000 1.077 64 L CA 1.956 56.807 54.840 0.020 0.000 0.747 64 L CB -0.833 41.241 42.059 0.025 0.000 0.896 64 L HN 0.315 nan 8.230 nan 0.000 0.432 65 K N -0.648 119.764 120.400 0.019 0.000 2.032 65 K HA -0.133 4.187 4.320 0.000 0.000 0.209 65 K C 1.010 177.618 176.600 0.013 0.000 1.048 65 K CA 1.486 57.783 56.287 0.018 0.000 0.927 65 K CB -0.422 32.089 32.500 0.018 0.000 0.712 65 K HN 0.672 nan 8.250 nan 0.000 0.441 69 Q N 0.890 120.693 119.800 0.005 0.000 2.079 69 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 69 Q C 1.831 177.832 176.000 0.001 0.000 0.974 69 Q CA 2.019 57.823 55.803 0.002 0.000 0.840 69 Q CB 0.064 28.804 28.738 0.003 0.000 0.898 69 Q HN 0.446 nan 8.270 nan 0.000 0.430 70 Q N 0.401 120.202 119.800 0.002 0.000 2.170 70 Q HA -0.183 4.158 4.340 0.000 0.000 0.203 70 Q C 1.572 177.572 176.000 -0.000 0.000 0.976 70 Q CA 1.004 56.808 55.803 0.001 0.000 0.858 70 Q CB 0.279 29.018 28.738 0.002 0.000 0.907 70 Q HN 0.252 nan 8.270 nan 0.000 0.433 71 Q N -1.003 118.797 119.800 -0.000 0.000 2.403 71 Q HA 0.106 4.446 4.340 0.000 0.000 0.203 71 Q C 0.918 176.915 176.000 -0.005 0.000 0.932 71 Q CA 0.845 56.646 55.803 -0.003 0.000 0.945 71 Q CB 0.981 29.718 28.738 -0.001 0.000 1.045 71 Q HN 0.621 nan 8.270 nan 0.000 0.511 72 G N 1.190 109.988 108.800 -0.004 0.000 2.143 72 G HA2 -0.262 3.698 3.960 0.000 0.000 0.249 72 G HA3 -0.262 3.698 3.960 0.000 0.000 0.249 72 G C 0.245 175.140 174.900 -0.008 0.000 0.981 72 G CA 0.603 45.700 45.100 -0.007 0.000 0.665 72 G HN 0.353 nan 8.290 nan 0.000 0.528 73 S N -0.379 115.317 115.700 -0.007 0.000 2.537 73 S HA 0.599 5.069 4.470 0.000 0.000 0.275 73 S C 1.383 175.976 174.600 -0.011 0.000 1.272 73 S CA -0.508 57.687 58.200 -0.008 0.000 1.050 73 S CB 0.676 63.874 63.200 -0.003 0.000 0.961 73 S HN 0.276 nan 8.310 nan 0.000 0.496 74 R N 2.785 123.274 120.500 -0.019 0.000 2.388 74 R HA 0.105 4.445 4.340 0.000 0.000 0.247 74 R C 0.056 176.332 176.300 -0.040 0.000 0.931 74 R CA -0.009 56.075 56.100 -0.027 0.000 1.082 74 R CB -0.638 29.643 30.300 -0.032 0.000 1.135 74 R HN 0.549 nan 8.270 nan 0.000 0.525 75 T N 2.372 116.908 114.554 -0.031 0.000 2.829 75 T HA -0.047 4.303 4.350 0.000 0.000 0.293 75 T C 0.380 175.063 174.700 -0.029 0.000 0.970 75 T CA 0.405 62.481 62.100 -0.039 0.000 1.168 75 T CB 0.694 69.561 68.868 -0.002 0.000 0.911 75 T HN 0.172 nan 8.240 nan 0.000 0.535 76 E N 3.466 123.626 120.200 -0.066 0.000 2.324 76 E HA 0.206 4.556 4.350 0.000 0.000 0.271 76 E C -0.636 176.017 176.600 0.088 0.000 1.028 76 E CA -0.494 55.908 56.400 0.003 0.000 0.890 76 E CB 0.506 30.198 29.700 -0.013 0.000 1.004 76 E HN 0.300 nan 8.360 nan 0.000 0.431 77 V N 6.392 126.352 119.914 0.076 0.000 2.481 77 V HA 0.371 4.491 4.120 0.000 0.000 0.286 77 V C 0.292 176.437 176.094 0.084 0.000 1.042 77 V CA -0.429 61.918 62.300 0.079 0.000 0.928 77 V CB 1.098 32.950 31.823 0.049 0.000 0.986 77 V HN 0.639 nan 8.190 nan 0.000 0.462 78 L N 2.852 124.122 121.223 0.077 0.000 2.303 78 L HA 0.785 5.126 4.340 0.000 0.000 0.256 78 L C -0.288 176.599 176.870 0.029 0.000 1.034 78 L CA -0.435 54.435 54.840 0.050 0.000 0.832 78 L CB 2.400 44.482 42.059 0.038 0.000 1.403 78 L HN 0.653 nan 8.230 nan 0.000 0.419 79 S N -0.632 115.078 115.700 0.015 0.000 2.564 79 S HA 0.895 5.365 4.470 0.000 0.000 0.274 79 S C -0.677 173.923 174.600 0.000 0.000 1.124 79 S CA 0.227 58.433 58.200 0.010 0.000 0.869 79 S CB 1.868 65.075 63.200 0.012 0.000 1.105 79 S HN 1.227 nan 8.310 nan 0.000 0.472 80 G N 2.177 110.977 108.800 -0.001 0.000 2.662 80 G HA2 -0.120 3.841 3.960 0.000 0.000 0.686 80 G HA3 -0.120 3.841 3.960 0.000 0.000 0.686 80 G C 0.123 175.016 174.900 -0.011 0.000 1.271 80 G CA 0.289 45.386 45.100 -0.005 0.000 0.816 80 G HN 0.831 nan 8.290 nan 0.000 0.608 81 Q N -0.350 119.443 119.800 -0.010 0.000 2.124 81 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 81 Q C 2.469 178.457 176.000 -0.021 0.000 0.977 81 Q CA 2.359 58.154 55.803 -0.013 0.000 0.850 81 Q CB -0.115 28.618 28.738 -0.009 0.000 0.901 81 Q HN 0.626 nan 8.270 nan 0.000 0.429 82 Q N 0.244 120.031 119.800 -0.023 0.000 2.084 82 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 82 Q C 1.805 177.779 176.000 -0.044 0.000 0.978 82 Q CA 2.025 57.809 55.803 -0.031 0.000 0.844 82 Q CB -0.546 28.175 28.738 -0.027 0.000 0.898 82 Q HN 0.474 nan 8.270 nan 0.000 0.426 83 A N 0.334 123.128 122.820 -0.042 0.000 1.908 83 A HA -0.089 4.232 4.320 0.000 0.000 0.218 83 A C 2.310 179.853 177.584 -0.068 0.000 1.181 83 A CA 2.029 54.029 52.037 -0.061 0.000 0.627 83 A CB -1.249 17.726 19.000 -0.042 0.000 0.818 83 A HN 0.532 nan 8.150 nan 0.000 0.445 84 A N -0.958 121.835 122.820 -0.045 0.000 1.908 84 A HA -0.196 4.124 4.320 0.000 0.000 0.218 84 A C 2.304 179.856 177.584 -0.052 0.000 1.181 84 A CA 1.778 53.790 52.037 -0.041 0.000 0.627 84 A CB -1.293 17.692 19.000 -0.025 0.000 0.818 84 A HN 0.626 nan 8.150 nan 0.000 0.445 85 C N -0.212 119.057 119.300 -0.051 0.000 2.440 85 C HA -0.010 4.451 4.460 0.000 0.000 0.278 85 C C 1.148 176.095 174.990 -0.071 0.000 1.295 85 C CA -0.338 58.646 59.018 -0.057 0.000 1.738 85 C CB -1.186 26.524 27.740 -0.049 0.000 1.987 85 C HN 0.525 nan 8.230 nan 0.000 0.492 89 A N -0.230 122.554 122.820 -0.060 0.000 2.508 89 A HA 0.598 4.918 4.320 0.000 0.000 0.257 89 A C 0.225 177.783 177.584 -0.043 0.000 1.226 89 A CA -0.165 51.841 52.037 -0.052 0.000 0.947 89 A CB -0.138 18.827 19.000 -0.057 0.000 1.079 89 A HN 0.430 nan 8.150 nan 0.000 0.531 90 L N 1.620 122.815 121.223 -0.046 0.000 2.640 90 L HA -0.045 4.295 4.340 0.000 0.000 0.280 90 L C 1.363 178.230 176.870 -0.004 0.000 1.229 90 L CA 0.757 55.580 54.840 -0.029 0.000 0.919 90 L CB -0.340 41.711 42.059 -0.013 0.000 1.168 90 L HN 0.501 nan 8.230 nan 0.000 0.496 91 E N 1.492 121.693 120.200 0.002 0.000 2.171 91 E HA -0.236 4.114 4.350 0.000 0.000 0.197 91 E C 0.675 177.287 176.600 0.020 0.000 0.997 91 E CA 1.691 58.096 56.400 0.009 0.000 0.810 91 E CB 0.166 29.872 29.700 0.011 0.000 0.738 91 E HN 0.694 nan 8.360 nan 0.000 0.467 92 D N 0.080 120.499 120.400 0.031 0.000 2.333 92 D HA -0.037 4.604 4.640 0.000 0.000 0.208 92 D C 0.636 176.960 176.300 0.040 0.000 0.984 92 D CA 0.253 54.275 54.000 0.037 0.000 0.873 92 D CB 0.028 40.856 40.800 0.048 0.000 0.935 92 D HN 0.083 nan 8.370 nan 0.000 0.521 93 V N -0.295 119.642 119.914 0.039 0.000 2.740 93 V HA 0.118 4.239 4.120 0.000 0.000 0.303 93 V C 0.691 176.808 176.094 0.037 0.000 1.054 93 V CA 0.015 62.340 62.300 0.042 0.000 1.106 93 V CB 1.444 33.287 31.823 0.033 0.000 0.957 93 V HN -0.132 nan 8.190 nan 0.000 0.486 94 D N 2.253 122.683 120.400 0.050 0.000 2.369 94 D HA 0.106 4.746 4.640 0.000 0.000 0.231 94 D C 0.558 176.889 176.300 0.052 0.000 0.967 94 D CA 0.900 54.933 54.000 0.054 0.000 0.905 94 D CB 0.464 41.306 40.800 0.069 0.000 1.044 94 D HN 0.810 nan 8.370 nan 0.000 0.487 95 Q N 0.563 120.398 119.800 0.057 0.000 2.387 95 Q HA 0.613 4.953 4.340 0.000 0.000 0.273 95 Q C -0.782 175.223 176.000 0.010 0.000 1.089 95 Q CA -0.680 55.145 55.803 0.037 0.000 0.824 95 Q CB 3.425 32.198 28.738 0.059 0.000 1.367 95 Q HN -0.165 nan 8.270 nan 0.000 0.443 99 A N 1.966 124.770 122.820 -0.026 0.000 2.594 99 A HA 0.572 4.892 4.320 0.000 0.000 0.287 99 A C 0.324 177.901 177.584 -0.011 0.000 1.227 99 A CA 0.015 52.039 52.037 -0.021 0.000 0.952 99 A CB -0.231 18.748 19.000 -0.034 0.000 1.161 99 A HN 0.691 nan 8.150 nan 0.000 0.524 100 I N 0.711 121.278 120.570 -0.005 0.000 2.416 100 I HA 0.136 4.306 4.170 0.000 0.000 0.288 100 I C 0.394 176.515 176.117 0.008 0.000 1.051 100 I CA -0.082 61.218 61.300 0.001 0.000 1.375 100 I CB 1.461 39.462 38.000 0.003 0.000 1.407 100 I HN 0.038 nan 8.210 nan 0.000 0.516 101 V N 6.942 126.861 119.914 0.008 0.000 2.953 101 V HA 0.730 4.851 4.120 0.000 0.000 0.304 101 V C 0.772 176.873 176.094 0.012 0.000 1.073 101 V CA 0.788 63.095 62.300 0.012 0.000 1.064 101 V CB 1.122 32.952 31.823 0.012 0.000 1.047 101 V HN 1.065 nan 8.190 nan 0.000 0.478 102 G N 3.737 112.544 108.800 0.012 0.000 2.697 102 G HA2 -0.014 3.946 3.960 0.000 0.000 0.240 102 G HA3 -0.014 3.946 3.960 0.000 0.000 0.240 102 G C 0.869 175.771 174.900 0.004 0.000 1.346 102 G CA 0.089 45.194 45.100 0.008 0.000 0.887 102 G HN 2.023 nan 8.290 nan 0.000 0.569 103 A N -0.866 121.954 122.820 -0.000 0.000 2.019 103 A HA 0.305 4.626 4.320 0.000 0.000 0.219 103 A C 2.940 180.529 177.584 0.008 0.000 1.164 103 A CA 3.030 55.065 52.037 -0.004 0.000 0.644 103 A CB -0.847 18.148 19.000 -0.008 0.000 0.805 103 A HN 2.431 nan 8.150 nan 0.000 0.449 104 A N -0.600 122.225 122.820 0.009 0.000 2.076 104 A HA 0.121 4.441 4.320 0.000 0.000 0.220 104 A C 2.152 179.746 177.584 0.018 0.000 1.160 104 A CA 1.658 53.702 52.037 0.011 0.000 0.653 104 A CB -0.932 18.073 19.000 0.008 0.000 0.801 104 A HN 0.715 nan 8.150 nan 0.000 0.455 105 G N -1.084 107.731 108.800 0.024 0.000 2.712 105 G HA2 0.177 4.138 3.960 0.000 0.000 0.212 105 G HA3 0.177 4.138 3.960 0.000 0.000 0.212 105 G C 1.185 176.128 174.900 0.073 0.000 1.142 105 G CA 0.463 45.584 45.100 0.036 0.000 0.789 105 G HN 0.307 nan 8.290 nan 0.000 0.535 106 L N 0.820 122.097 121.223 0.090 0.000 1.956 106 L HA -0.061 4.279 4.340 0.000 0.000 0.216 106 L C 2.833 179.814 176.870 0.185 0.000 1.073 106 L CA 1.226 56.180 54.840 0.191 0.000 0.762 106 L CB -0.930 41.197 42.059 0.114 0.000 0.889 106 L HN 0.074 nan 8.230 nan 0.000 0.433 107 L N -0.691 120.584 121.223 0.087 0.000 2.012 107 L HA -0.169 4.171 4.340 0.000 0.000 0.210 107 L C 0.216 177.077 176.870 -0.015 0.000 1.073 107 L CA 2.263 57.123 54.840 0.033 0.000 0.748 107 L CB -2.777 39.290 42.059 0.013 0.000 0.891 107 L HN 0.226 nan 8.230 nan 0.000 0.431 108 P HA -0.111 nan 4.420 nan 0.000 0.215 108 P C 1.743 179.003 177.300 -0.066 0.000 1.153 108 P CA 1.518 64.596 63.100 -0.036 0.000 0.853 108 P CB -0.035 31.652 31.700 -0.021 0.000 0.788 109 T N -0.266 114.255 114.554 -0.054 0.000 2.746 109 T HA -0.115 4.235 4.350 0.000 0.000 0.267 109 T C 1.744 176.271 174.700 -0.288 0.000 1.039 109 T CA 0.844 62.876 62.100 -0.113 0.000 1.142 109 T CB -0.925 67.936 68.868 -0.011 0.000 0.866 109 T HN 0.050 nan 8.240 nan 0.000 0.444 110 L N 0.642 121.642 121.223 -0.371 0.000 2.046 110 L HA -0.132 4.208 4.340 0.000 0.000 0.208 110 L C 2.860 179.561 176.870 -0.282 0.000 1.077 110 L CA 1.481 56.008 54.840 -0.522 0.000 0.747 110 L CB -0.629 41.222 42.059 -0.346 0.000 0.896 110 L HN 0.293 nan 8.230 nan 0.000 0.432 111 A N -0.320 122.397 122.820 -0.171 0.000 1.908 111 A HA -0.220 4.100 4.320 0.000 0.000 0.218 111 A C 2.413 179.926 177.584 -0.119 0.000 1.181 111 A CA 1.783 53.748 52.037 -0.119 0.000 0.627 111 A CB -0.715 18.234 19.000 -0.086 0.000 0.818 111 A HN 0.546 nan 8.150 nan 0.000 0.445 112 A N -0.172 122.571 122.820 -0.129 0.000 1.898 112 A HA -0.033 4.287 4.320 0.000 0.000 0.216 112 A C 2.127 179.638 177.584 -0.121 0.000 1.181 112 A CA 1.412 53.385 52.037 -0.107 0.000 0.620 112 A CB -0.547 18.394 19.000 -0.099 0.000 0.819 112 A HN 0.499 nan 8.150 nan 0.000 0.442 113 I N -0.869 119.590 120.570 -0.184 0.000 2.142 113 I HA -0.271 3.900 4.170 0.000 0.000 0.240 113 I C 2.705 178.742 176.117 -0.132 0.000 1.078 113 I CA 1.480 62.669 61.300 -0.184 0.000 1.343 113 I CB -0.383 37.428 38.000 -0.314 0.000 1.046 113 I HN 0.275 nan 8.210 nan 0.000 0.405 114 R N 0.696 121.111 120.500 -0.142 0.000 2.159 114 R HA -0.109 4.232 4.340 0.000 0.000 0.237 114 R C 2.074 178.335 176.300 -0.066 0.000 1.131 114 R CA 1.264 57.306 56.100 -0.096 0.000 0.982 114 R CB -0.325 29.918 30.300 -0.094 0.000 0.868 114 R HN 0.373 nan 8.270 nan 0.000 0.453 115 A N 0.081 122.862 122.820 -0.066 0.000 2.238 115 A HA 0.203 4.523 4.320 0.000 0.000 0.208 115 A C 1.377 178.943 177.584 -0.030 0.000 1.177 115 A CA 0.635 52.645 52.037 -0.044 0.000 0.804 115 A CB -0.074 18.899 19.000 -0.044 0.000 0.823 115 A HN 0.408 nan 8.150 nan 0.000 0.482 116 G N -0.173 108.607 108.800 -0.034 0.000 2.198 116 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 116 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 116 G C 0.170 175.069 174.900 -0.002 0.000 1.025 116 G CA 0.516 45.608 45.100 -0.012 0.000 0.769 116 G HN 0.415 nan 8.290 nan 0.000 0.507 117 K N 0.160 120.549 120.400 -0.018 0.000 2.120 117 K HA 0.421 4.741 4.320 0.000 0.000 0.245 117 K C 0.737 177.334 176.600 -0.005 0.000 1.024 117 K CA -0.131 56.151 56.287 -0.007 0.000 0.906 117 K CB 0.234 32.721 32.500 -0.020 0.000 1.051 117 K HN 0.110 nan 8.250 nan 0.000 0.491 118 T N 2.492 117.053 114.554 0.011 0.000 2.761 118 T HA 0.250 4.600 4.350 0.000 0.000 0.296 118 T C 0.299 174.980 174.700 -0.031 0.000 0.934 118 T CA -0.382 61.722 62.100 0.007 0.000 1.091 118 T CB 0.149 69.047 68.868 0.050 0.000 0.896 118 T HN 0.162 nan 8.240 nan 0.000 0.515 119 I N 4.841 125.370 120.570 -0.068 0.000 2.312 119 I HA 0.230 4.400 4.170 0.000 0.000 0.290 119 I C -0.384 175.664 176.117 -0.115 0.000 1.008 119 I CA -0.956 60.292 61.300 -0.086 0.000 1.226 119 I CB 0.981 38.923 38.000 -0.096 0.000 1.371 119 I HN 0.375 nan 8.210 nan 0.000 0.468 120 L N 7.354 128.518 121.223 -0.098 0.000 2.328 120 L HA 0.252 4.592 4.340 0.000 0.000 0.280 120 L C -0.065 176.750 176.870 -0.093 0.000 1.111 120 L CA -0.281 54.491 54.840 -0.113 0.000 0.909 120 L CB 0.250 42.251 42.059 -0.097 0.000 1.277 120 L HN 0.381 nan 8.230 nan 0.000 0.433 121 L N 3.000 124.163 121.223 -0.101 0.000 2.325 121 L HA 0.463 4.803 4.340 0.000 0.000 0.284 121 L C 0.925 177.775 176.870 -0.034 0.000 1.089 121 L CA 0.518 55.321 54.840 -0.063 0.000 0.836 121 L CB 0.853 42.870 42.059 -0.071 0.000 1.184 121 L HN 0.668 nan 8.230 nan 0.000 0.444 122 A N 3.908 126.717 122.820 -0.017 0.000 2.074 122 A HA 0.119 4.439 4.320 0.000 0.000 0.200 122 A C 0.998 178.593 177.584 0.019 0.000 1.335 122 A CA -0.112 51.925 52.037 -0.001 0.000 0.922 122 A CB -0.348 18.641 19.000 -0.018 0.000 0.972 122 A HN 0.752 nan 8.150 nan 0.000 0.475 123 N N 0.741 119.452 118.700 0.017 0.000 2.417 123 N HA -0.022 4.719 4.740 0.000 0.000 0.272 123 N C 0.797 176.329 175.510 0.036 0.000 1.304 123 N CA -0.001 53.066 53.050 0.028 0.000 0.906 123 N CB 0.432 38.943 38.487 0.039 0.000 1.135 123 N HN 0.318 nan 8.380 nan 0.000 0.483 124 K N 2.574 122.997 120.400 0.039 0.000 2.062 124 K HA -0.149 4.171 4.320 0.000 0.000 0.205 124 K C 1.212 177.822 176.600 0.018 0.000 1.051 124 K CA 1.240 57.557 56.287 0.050 0.000 0.941 124 K CB 0.097 32.636 32.500 0.064 0.000 0.719 124 K HN 0.545 nan 8.250 nan 0.000 0.440 125 E N 0.611 120.811 120.200 0.000 0.000 2.171 125 E HA -0.177 4.173 4.350 0.000 0.000 0.197 125 E C 1.892 178.419 176.600 -0.122 0.000 0.997 125 E CA 1.257 57.632 56.400 -0.042 0.000 0.810 125 E CB -0.182 29.497 29.700 -0.035 0.000 0.738 125 E HN 0.119 nan 8.360 nan 0.000 0.467 126 S N 0.055 115.699 115.700 -0.093 0.000 2.369 126 S HA -0.194 4.276 4.470 0.000 0.000 0.225 126 S C 1.809 176.160 174.600 -0.415 0.000 1.043 126 S CA 1.354 59.432 58.200 -0.203 0.000 1.074 126 S CB -0.281 62.999 63.200 0.135 0.000 0.962 126 S HN 0.229 nan 8.310 nan 0.000 0.433 127 L N 0.480 121.586 121.223 -0.194 0.000 2.307 127 L HA 0.092 4.432 4.340 0.000 0.000 0.211 127 L C 2.202 179.005 176.870 -0.111 0.000 1.099 127 L CA 0.285 55.003 54.840 -0.204 0.000 0.816 127 L CB -0.389 41.637 42.059 -0.055 0.000 0.952 127 L HN 0.166 nan 8.230 nan 0.000 0.455 128 V N 0.257 120.155 119.914 -0.027 0.000 2.407 128 V HA -0.240 3.880 4.120 0.000 0.000 0.248 128 V C 2.597 178.680 176.094 -0.017 0.000 1.055 128 V CA 2.479 64.813 62.300 0.056 0.000 1.049 128 V CB -0.575 31.282 31.823 0.058 0.000 0.662 128 V HN 0.681 nan 8.190 nan 0.000 0.455 129 T N -5.108 109.361 114.554 -0.142 0.000 3.018 129 T HA -0.006 4.344 4.350 0.000 0.000 0.246 129 T C 1.217 175.728 174.700 -0.314 0.000 1.026 129 T CA 0.773 62.767 62.100 -0.178 0.000 1.081 129 T CB -0.188 68.585 68.868 -0.157 0.000 0.970 129 T HN 0.400 nan 8.240 nan 0.000 0.475 130 C N 2.127 121.111 119.300 -0.527 0.000 2.863 130 C HA 0.643 5.103 4.460 0.000 0.000 0.284 130 C C 2.517 177.007 174.990 -0.832 0.000 1.426 130 C CA -0.898 57.683 59.018 -0.729 0.000 1.782 130 C CB -0.982 26.042 27.740 -1.193 0.000 2.554 130 C HN 0.721 nan 8.230 nan 0.000 0.566 131 G N 1.961 110.221 108.800 -0.901 0.000 2.574 131 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 131 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 131 G C 1.672 175.677 174.900 -1.492 0.000 1.173 131 G CA 1.678 45.910 45.100 -1.446 0.000 0.772 131 G HN 0.527 nan 8.290 nan 0.000 0.585 132 R N 0.604 120.163 120.500 -1.568 0.000 2.082 132 R HA 0.013 4.354 4.340 0.000 0.000 0.234 132 R C 2.664 178.741 176.300 -0.373 0.000 1.136 132 R CA 1.666 57.232 56.100 -0.890 0.000 0.935 132 R CB -0.889 29.135 30.300 -0.460 0.000 0.842 132 R HN 0.413 nan 8.270 nan 0.000 0.430 133 L N -0.576 120.478 121.223 -0.281 0.000 2.012 133 L HA -0.080 4.260 4.340 0.000 0.000 0.210 133 L C 1.424 178.371 176.870 0.128 0.000 1.073 133 L CA 0.912 55.719 54.840 -0.054 0.000 0.748 133 L CB -0.618 41.429 42.059 -0.021 0.000 0.891 133 L HN 0.092 nan 8.230 nan 0.000 0.431 137 A N 1.300 124.119 122.820 -0.002 0.000 1.902 137 A HA -0.075 4.245 4.320 0.000 0.000 0.217 137 A C 2.245 179.807 177.584 -0.038 0.000 1.181 137 A CA 1.813 53.825 52.037 -0.041 0.000 0.623 137 A CB -0.619 18.322 19.000 -0.099 0.000 0.818 137 A HN 0.140 nan 8.150 nan 0.000 0.443 138 V N 0.149 120.059 119.914 -0.006 0.000 2.407 138 V HA -0.250 3.870 4.120 0.000 0.000 0.248 138 V C 2.516 178.662 176.094 0.086 0.000 1.055 138 V CA 2.336 64.659 62.300 0.037 0.000 1.049 138 V CB -0.585 31.284 31.823 0.076 0.000 0.662 138 V HN 0.676 nan 8.190 nan 0.000 0.455 139 K N -0.171 120.261 120.400 0.053 0.000 2.025 139 K HA -0.244 4.076 4.320 0.000 0.000 0.207 139 K C 2.311 178.829 176.600 -0.136 0.000 1.049 139 K CA 1.842 58.055 56.287 -0.123 0.000 0.933 139 K CB -0.134 32.252 32.500 -0.190 0.000 0.714 139 K HN 0.498 nan 8.250 nan 0.000 0.438 140 Q N 0.297 120.051 119.800 -0.077 0.000 2.084 140 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 140 Q C 1.841 177.816 176.000 -0.043 0.000 0.978 140 Q CA 2.163 57.928 55.803 -0.064 0.000 0.844 140 Q CB -0.011 28.699 28.738 -0.047 0.000 0.898 140 Q HN 0.428 nan 8.270 nan 0.000 0.426 141 S N -0.961 114.722 115.700 -0.029 0.000 2.478 141 S HA 0.063 4.533 4.470 0.000 0.000 0.222 141 S C 0.518 175.125 174.600 0.012 0.000 1.008 141 S CA 0.312 58.502 58.200 -0.015 0.000 0.928 141 S CB 0.366 63.549 63.200 -0.028 0.000 0.781 141 S HN 0.268 nan 8.310 nan 0.000 0.518 142 K N 0.464 120.886 120.400 0.037 0.000 3.291 142 K HA -0.083 4.237 4.320 0.000 0.000 0.290 142 K C 0.158 176.821 176.600 0.104 0.000 1.235 142 K CA 0.816 57.162 56.287 0.099 0.000 0.848 142 K CB -2.627 29.923 32.500 0.084 0.000 1.295 142 K HN 0.722 nan 8.250 nan 0.000 0.497 143 A N 0.947 123.808 122.820 0.068 0.000 2.425 143 A HA 0.299 4.619 4.320 0.000 0.000 0.249 143 A C 0.552 178.166 177.584 0.050 0.000 1.084 143 A CA -0.050 52.010 52.037 0.039 0.000 0.781 143 A CB 0.476 19.469 19.000 -0.011 0.000 1.019 143 A HN 0.167 nan 8.150 nan 0.000 0.490 144 Q N 1.441 121.260 119.800 0.032 0.000 2.322 144 Q HA 0.386 4.726 4.340 0.000 0.000 0.256 144 Q C -0.959 174.984 176.000 -0.095 0.000 0.960 144 Q CA 0.150 55.948 55.803 -0.009 0.000 0.934 144 Q CB 0.973 29.730 28.738 0.031 0.000 1.200 144 Q HN 0.672 nan 8.270 nan 0.000 0.435 145 L N 4.671 125.816 121.223 -0.130 0.000 2.292 145 L HA 0.446 4.786 4.340 0.000 0.000 0.284 145 L C -0.165 176.498 176.870 -0.345 0.000 1.065 145 L CA -0.450 54.280 54.840 -0.183 0.000 0.806 145 L CB 0.764 42.737 42.059 -0.143 0.000 1.175 145 L HN 0.372 nan 8.230 nan 0.000 0.431 146 L N 5.834 126.821 121.223 -0.393 0.000 2.427 146 L HA 0.389 4.729 4.340 0.000 0.000 0.264 146 L C -2.277 174.345 176.870 -0.414 0.000 0.989 146 L CA -1.837 52.617 54.840 -0.643 0.000 0.865 146 L CB 1.981 43.684 42.059 -0.593 0.000 1.209 146 L HN 0.353 nan 8.230 nan 0.000 0.430 147 P HA 0.035 nan 4.420 nan 0.000 0.271 147 P C 0.539 177.792 177.300 -0.079 0.000 1.226 147 P CA -0.081 62.933 63.100 -0.143 0.000 0.765 147 P CB 2.116 33.810 31.700 -0.010 0.000 0.835 148 V N 2.402 122.293 119.914 -0.039 0.000 2.685 148 V HA -0.071 4.050 4.120 0.000 0.000 0.244 148 V C 1.177 177.270 176.094 -0.003 0.000 1.054 148 V CA 0.937 63.219 62.300 -0.029 0.000 1.076 148 V CB -1.115 30.681 31.823 -0.045 0.000 0.725 148 V HN 0.545 nan 8.190 nan 0.000 0.467 149 D N -0.036 120.388 120.400 0.039 0.000 2.571 149 D HA -0.105 4.535 4.640 0.000 0.000 0.231 149 D C 1.557 177.840 176.300 -0.029 0.000 1.133 149 D CA 1.045 55.056 54.000 0.017 0.000 0.862 149 D CB 0.958 41.808 40.800 0.083 0.000 1.179 149 D HN 0.074 nan 8.370 nan 0.000 0.474 150 S N 2.483 118.127 115.700 -0.093 0.000 2.380 150 S HA -0.317 4.153 4.470 0.000 0.000 0.229 150 S C 1.502 176.051 174.600 -0.084 0.000 1.050 150 S CA 2.045 60.154 58.200 -0.152 0.000 1.100 150 S CB -0.273 62.778 63.200 -0.248 0.000 0.984 150 S HN 0.626 nan 8.310 nan 0.000 0.434 151 E N 0.235 120.374 120.200 -0.101 0.000 2.031 151 E HA -0.100 4.250 4.350 0.000 0.000 0.193 151 E C 2.175 178.794 176.600 0.032 0.000 0.994 151 E CA 1.605 57.970 56.400 -0.058 0.000 0.800 151 E CB -0.421 29.190 29.700 -0.150 0.000 0.752 151 E HN 0.627 nan 8.360 nan 0.000 0.447 152 H N -0.248 118.919 119.070 0.161 0.000 2.421 152 H HA -0.065 4.491 4.556 0.000 0.000 0.298 152 H C 1.917 177.416 175.328 0.285 0.000 1.087 152 H CA 1.473 57.701 56.048 0.300 0.000 1.330 152 H CB -0.396 29.498 29.762 0.221 0.000 1.388 152 H HN 0.168 nan 8.280 nan 0.000 0.526 153 N N 0.675 119.516 118.700 0.235 0.000 2.142 153 N HA -0.083 4.657 4.740 0.000 0.000 0.186 153 N C 2.054 177.628 175.510 0.106 0.000 1.023 153 N CA 1.347 54.478 53.050 0.136 0.000 0.852 153 N CB -0.088 38.420 38.487 0.036 0.000 0.998 153 N HN 0.247 nan 8.380 nan 0.000 0.424 154 A N 0.446 123.320 122.820 0.090 0.000 1.902 154 A HA -0.069 4.252 4.320 0.000 0.000 0.217 154 A C 2.215 179.827 177.584 0.045 0.000 1.181 154 A CA 1.093 53.175 52.037 0.076 0.000 0.623 154 A CB -0.764 18.317 19.000 0.135 0.000 0.818 154 A HN 0.394 nan 8.150 nan 0.000 0.443 155 I N -1.965 118.626 120.570 0.035 0.000 2.226 155 I HA -0.230 3.941 4.170 0.000 0.000 0.245 155 I C 2.322 178.350 176.117 -0.148 0.000 1.100 155 I CA 1.557 62.769 61.300 -0.147 0.000 1.374 155 I CB -0.337 37.446 38.000 -0.362 0.000 1.057 155 I HN 0.449 nan 8.210 nan 0.000 0.413 156 F N 1.684 121.583 119.950 -0.085 0.000 2.069 156 F HA -0.304 4.223 4.527 0.000 0.000 0.298 156 F C 2.658 178.455 175.800 -0.005 0.000 1.113 156 F CA 1.846 59.856 58.000 0.016 0.000 1.214 156 F CB -0.348 38.723 39.000 0.117 0.000 0.978 156 F HN 0.046 nan 8.300 nan 0.000 0.474 157 Q N -0.704 119.179 119.800 0.139 0.000 2.226 157 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 157 Q C 1.846 177.852 176.000 0.010 0.000 0.975 157 Q CA 1.508 57.336 55.803 0.041 0.000 0.866 157 Q CB -0.258 28.438 28.738 -0.070 0.000 0.915 157 Q HN 0.316 nan 8.270 nan 0.000 0.440 158 S N -0.045 115.645 115.700 -0.016 0.000 2.577 158 S HA 0.115 4.586 4.470 0.000 0.000 0.219 158 S C -0.028 174.595 174.600 0.038 0.000 0.962 158 S CA -0.140 58.070 58.200 0.017 0.000 0.921 158 S CB 0.266 63.470 63.200 0.007 0.000 0.789 158 S HN 0.061 nan 8.310 nan 0.000 0.497 159 L N 3.093 124.276 121.223 -0.066 0.000 2.344 159 L HA 0.552 4.892 4.340 0.000 0.000 0.272 159 L C -2.168 174.701 176.870 -0.001 0.000 1.035 159 L CA -2.397 52.400 54.840 -0.070 0.000 0.807 159 L CB 0.454 42.369 42.059 -0.240 0.000 1.237 159 L HN -0.060 nan 8.230 nan 0.000 0.442 160 P HA 0.031 nan 4.420 nan 0.000 0.272 160 P C -0.075 177.253 177.300 0.047 0.000 1.223 160 P CA -0.284 62.863 63.100 0.077 0.000 0.784 160 P CB 0.810 32.584 31.700 0.122 0.000 0.923 161 Q N 2.976 122.824 119.800 0.080 0.000 2.096 161 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 161 Q C -0.848 175.266 176.000 0.190 0.000 0.993 161 Q CA 3.071 58.969 55.803 0.159 0.000 0.862 161 Q CB -2.008 26.787 28.738 0.095 0.000 0.915 161 Q HN 0.412 nan 8.270 nan 0.000 0.416 162 P HA -0.117 nan 4.420 nan 0.000 0.219 162 P C 0.655 178.012 177.300 0.096 0.000 1.146 162 P CA 1.222 64.371 63.100 0.081 0.000 0.808 162 P CB 0.010 31.738 31.700 0.047 0.000 0.779 163 I N -1.310 119.297 120.570 0.062 0.000 2.400 163 I HA -0.160 4.010 4.170 0.000 0.000 0.248 163 I C 2.428 178.551 176.117 0.010 0.000 1.109 163 I CA 0.947 62.260 61.300 0.021 0.000 1.425 163 I CB -0.521 37.475 38.000 -0.006 0.000 1.094 163 I HN -0.086 nan 8.210 nan 0.000 0.425 164 Q N 0.103 119.879 119.800 -0.041 0.000 2.077 164 Q HA -0.183 4.158 4.340 0.000 0.000 0.206 164 Q C 0.295 176.363 176.000 0.113 0.000 0.989 164 Q CA 1.317 57.005 55.803 -0.191 0.000 0.853 164 Q CB -0.270 28.327 28.738 -0.234 0.000 0.907 164 Q HN 0.537 nan 8.270 nan 0.000 0.418 165 H N 0.206 119.402 119.070 0.209 0.000 2.562 165 H HA 0.156 4.712 4.556 0.000 0.000 0.352 165 H C -0.214 175.138 175.328 0.040 0.000 1.125 165 H CA 0.050 56.242 56.048 0.240 0.000 1.379 165 H CB 0.447 30.364 29.762 0.257 0.000 1.464 165 H HN 0.207 nan 8.280 nan 0.000 0.563 166 N N 0.142 118.881 118.700 0.066 0.000 2.740 166 N HA -0.231 4.509 4.740 0.000 0.000 0.248 166 N C -0.922 174.208 175.510 -0.633 0.000 1.062 166 N CA -0.361 52.465 53.050 -0.372 0.000 0.704 166 N CB -0.767 37.628 38.487 -0.153 0.000 0.968 166 N HN 0.238 nan 8.380 nan 0.000 0.547 167 L N 0.206 121.244 121.223 -0.308 0.000 2.453 167 L HA 0.385 4.725 4.340 0.000 0.000 0.272 167 L C 1.450 178.170 176.870 -0.250 0.000 1.182 167 L CA 1.953 56.690 54.840 -0.172 0.000 0.858 167 L CB 0.790 42.854 42.059 0.008 0.000 1.120 167 L HN 0.403 nan 8.230 nan 0.000 0.474 168 G N 3.394 112.118 108.800 -0.127 0.000 2.490 168 G HA2 -0.351 3.609 3.960 0.000 0.000 0.214 168 G HA3 -0.351 3.609 3.960 0.000 0.000 0.214 168 G C 0.352 175.296 174.900 0.073 0.000 1.151 168 G CA 0.501 45.591 45.100 -0.017 0.000 0.684 168 G HN 0.999 nan 8.290 nan 0.000 0.518 169 Y N 0.931 121.283 120.300 0.087 0.000 2.708 169 Y HA 0.844 5.394 4.550 0.000 0.000 0.287 169 Y C 0.711 176.658 175.900 0.078 0.000 1.145 169 Y CA -0.697 57.452 58.100 0.082 0.000 1.249 169 Y CB -0.455 38.049 38.460 0.073 0.000 1.152 169 Y HN 0.744 nan 8.280 nan 0.000 0.532 170 A N 0.436 123.263 122.820 0.011 0.000 2.320 170 A HA 0.352 4.672 4.320 0.000 0.000 0.334 170 A C -0.800 176.819 177.584 0.059 0.000 1.147 170 A CA -0.723 51.337 52.037 0.039 0.000 0.820 170 A CB 0.653 19.639 19.000 -0.023 0.000 1.218 170 A HN 0.406 nan 8.150 nan 0.000 0.482 171 D N 2.117 122.553 120.400 0.060 0.000 2.295 171 D HA 0.255 4.895 4.640 0.000 0.000 0.248 171 D C 0.899 177.213 176.300 0.023 0.000 1.154 171 D CA -0.153 53.873 54.000 0.045 0.000 0.857 171 D CB 0.873 41.700 40.800 0.046 0.000 1.117 171 D HN 0.489 nan 8.370 nan 0.000 0.468 172 L N 3.296 124.523 121.223 0.007 0.000 1.994 172 L HA -0.138 4.202 4.340 0.000 0.000 0.208 172 L C 2.437 179.290 176.870 -0.028 0.000 1.071 172 L CA 1.022 55.847 54.840 -0.025 0.000 0.745 172 L CB -0.336 41.693 42.059 -0.048 0.000 0.892 172 L HN 0.569 nan 8.230 nan 0.000 0.431 173 E N -0.191 119.998 120.200 -0.018 0.000 2.097 173 E HA -0.268 4.083 4.350 0.000 0.000 0.196 173 E C 2.130 178.732 176.600 0.005 0.000 1.000 173 E CA 1.204 57.597 56.400 -0.012 0.000 0.804 173 E CB 0.126 29.822 29.700 -0.006 0.000 0.740 173 E HN 0.406 nan 8.360 nan 0.000 0.454 174 Q N 0.028 119.836 119.800 0.014 0.000 2.364 174 Q HA -0.074 4.266 4.340 0.000 0.000 0.207 174 Q C 0.523 176.541 176.000 0.030 0.000 0.970 174 Q CA 0.912 56.729 55.803 0.024 0.000 0.888 174 Q CB -0.151 28.605 28.738 0.030 0.000 0.951 174 Q HN 0.302 nan 8.270 nan 0.000 0.469 175 N N -0.884 117.835 118.700 0.031 0.000 2.273 175 N HA 0.231 4.972 4.740 0.000 0.000 0.231 175 N C 0.400 175.962 175.510 0.087 0.000 1.134 175 N CA 0.511 53.592 53.050 0.051 0.000 0.856 175 N CB 1.159 39.675 38.487 0.048 0.000 1.068 175 N HN 0.259 nan 8.380 nan 0.000 0.510 176 G N -0.413 108.427 108.800 0.067 0.000 2.162 176 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 176 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 176 G C -0.079 174.859 174.900 0.063 0.000 0.976 176 G CA 0.132 45.297 45.100 0.108 0.000 0.655 176 G HN 0.198 nan 8.290 nan 0.000 0.533 177 V N 0.911 120.772 119.914 -0.088 0.000 2.432 177 V HA 0.364 4.484 4.120 0.000 0.000 0.271 177 V C 1.622 177.601 176.094 -0.191 0.000 1.046 177 V CA 0.051 62.168 62.300 -0.305 0.000 0.945 177 V CB 1.503 33.125 31.823 -0.334 0.000 0.992 177 V HN 0.097 nan 8.190 nan 0.000 0.471 178 V N 3.587 123.380 119.914 -0.202 0.000 2.374 178 V HA 0.084 4.205 4.120 0.000 0.000 0.241 178 V C 0.865 176.881 176.094 -0.130 0.000 1.034 178 V CA 1.521 63.748 62.300 -0.122 0.000 1.037 178 V CB 0.425 32.195 31.823 -0.089 0.000 0.682 178 V HN 0.975 nan 8.190 nan 0.000 0.463 179 S N -1.604 113.994 115.700 -0.171 0.000 2.615 179 S HA 0.642 5.112 4.470 0.000 0.000 0.269 179 S C -1.243 173.244 174.600 -0.188 0.000 1.161 179 S CA -0.708 57.403 58.200 -0.148 0.000 0.817 179 S CB 1.995 65.136 63.200 -0.099 0.000 1.131 179 S HN 0.063 nan 8.310 nan 0.000 0.467 180 I N 1.429 121.904 120.570 -0.158 0.000 2.378 180 I HA 0.370 4.540 4.170 0.000 0.000 0.291 180 I C -0.962 175.096 176.117 -0.099 0.000 0.992 180 I CA -0.872 60.326 61.300 -0.171 0.000 1.154 180 I CB 1.466 39.354 38.000 -0.187 0.000 1.315 180 I HN 0.504 nan 8.210 nan 0.000 0.448 181 L N 7.275 128.443 121.223 -0.091 0.000 2.272 181 L HA 0.384 4.724 4.340 0.000 0.000 0.284 181 L C -0.531 176.336 176.870 -0.005 0.000 1.045 181 L CA -0.644 54.168 54.840 -0.046 0.000 0.842 181 L CB 0.952 42.968 42.059 -0.071 0.000 1.224 181 L HN 0.416 nan 8.230 nan 0.000 0.430 182 L N 4.551 125.795 121.223 0.036 0.000 2.283 182 L HA 0.379 4.719 4.340 0.000 0.000 0.287 182 L C 0.599 177.518 176.870 0.081 0.000 1.073 182 L CA 0.308 55.190 54.840 0.069 0.000 0.822 182 L CB 1.166 43.289 42.059 0.107 0.000 1.186 182 L HN 0.648 nan 8.230 nan 0.000 0.436 183 T N 1.738 116.352 114.554 0.100 0.000 2.928 183 T HA 0.928 5.279 4.350 0.000 0.000 0.284 183 T C 0.075 174.852 174.700 0.129 0.000 1.008 183 T CA -0.336 61.851 62.100 0.145 0.000 1.057 183 T CB 1.736 70.736 68.868 0.219 0.000 1.018 183 T HN 0.857 nan 8.240 nan 0.000 0.493 184 G N -0.281 108.587 108.800 0.114 0.000 2.704 184 G HA2 0.463 4.424 3.960 0.000 0.000 0.293 184 G HA3 0.463 4.424 3.960 0.000 0.000 0.293 184 G C 0.514 175.420 174.900 0.011 0.000 1.421 184 G CA -0.221 44.911 45.100 0.055 0.000 0.870 184 G HN 0.918 nan 8.290 nan 0.000 0.492 185 S N -0.569 115.108 115.700 -0.038 0.000 2.423 185 S HA 0.272 4.742 4.470 0.000 0.000 0.231 185 S C 2.037 176.549 174.600 -0.146 0.000 1.014 185 S CA 1.399 59.523 58.200 -0.127 0.000 0.965 185 S CB -0.124 62.952 63.200 -0.207 0.000 0.785 185 S HN 2.673 nan 8.310 nan 0.000 0.495 186 G N 0.452 109.157 108.800 -0.159 0.000 2.217 186 G HA2 0.199 4.159 3.960 0.000 0.000 0.246 186 G HA3 0.199 4.159 3.960 0.000 0.000 0.246 186 G C 1.182 176.060 174.900 -0.037 0.000 0.990 186 G CA 0.250 45.268 45.100 -0.136 0.000 0.627 186 G HN 1.945 nan 8.290 nan 0.000 0.522 187 G N -0.338 108.350 108.800 -0.186 0.000 2.796 187 G HA2 0.181 4.141 3.960 0.000 0.000 0.571 187 G HA3 0.181 4.141 3.960 0.000 0.000 0.571 187 G C -0.783 173.938 174.900 -0.299 0.000 1.370 187 G CA 0.330 45.264 45.100 -0.277 0.000 0.856 187 G HN 0.889 nan 8.290 nan 0.000 0.538 188 P HA 0.067 nan 4.420 nan 0.000 0.229 188 P C 1.026 178.215 177.300 -0.185 0.000 1.160 188 P CA 1.163 64.016 63.100 -0.412 0.000 0.777 188 P CB -0.030 31.332 31.700 -0.562 0.000 0.814 189 F N -0.596 119.298 119.950 -0.093 0.000 2.668 189 F HA 0.367 4.894 4.527 0.000 0.000 0.297 189 F C 2.390 178.155 175.800 -0.059 0.000 1.124 189 F CA -0.862 57.072 58.000 -0.110 0.000 1.353 189 F CB -0.104 38.780 39.000 -0.192 0.000 0.992 189 F HN -0.218 nan 8.300 nan 0.000 0.524 190 R N 1.443 122.018 120.500 0.124 0.000 2.105 190 R HA -0.164 4.177 4.340 0.000 0.000 0.239 190 R C 1.010 177.350 176.300 0.067 0.000 1.135 190 R CA 1.828 58.004 56.100 0.128 0.000 0.967 190 R CB 0.044 30.391 30.300 0.078 0.000 0.861 190 R HN 0.398 nan 8.270 nan 0.000 0.442 191 E N -0.601 119.626 120.200 0.044 0.000 2.562 191 E HA 0.033 4.384 4.350 0.000 0.000 0.214 191 E C -0.320 176.279 176.600 -0.001 0.000 0.979 191 E CA 0.103 56.512 56.400 0.015 0.000 1.002 191 E CB 1.086 30.789 29.700 0.006 0.000 1.048 191 E HN 0.310 nan 8.360 nan 0.000 0.488 192 T N 0.549 115.107 114.554 0.006 0.000 2.930 192 T HA 0.175 4.525 4.350 0.000 0.000 0.306 192 T C -2.458 172.202 174.700 -0.067 0.000 1.045 192 T CA -1.633 60.441 62.100 -0.043 0.000 1.134 192 T CB 0.581 69.390 68.868 -0.099 0.000 0.961 192 T HN -0.267 nan 8.240 nan 0.000 0.545 193 P HA 0.117 nan 4.420 nan 0.000 0.264 193 P C 1.146 178.397 177.300 -0.081 0.000 1.193 193 P CA -0.231 62.830 63.100 -0.066 0.000 0.763 193 P CB 0.321 31.986 31.700 -0.059 0.000 0.810 194 L N 2.402 123.584 121.223 -0.068 0.000 2.051 194 L HA -0.299 4.041 4.340 0.000 0.000 0.214 194 L C 2.203 179.035 176.870 -0.064 0.000 1.076 194 L CA 1.721 56.520 54.840 -0.068 0.000 0.758 194 L CB -0.479 41.548 42.059 -0.053 0.000 0.890 194 L HN 0.361 nan 8.230 nan 0.000 0.433 195 R N 0.218 120.684 120.500 -0.056 0.000 2.139 195 R HA -0.162 4.178 4.340 0.000 0.000 0.243 195 R C 1.633 177.895 176.300 -0.064 0.000 1.145 195 R CA 1.366 57.437 56.100 -0.050 0.000 0.976 195 R CB -0.781 29.494 30.300 -0.043 0.000 0.866 195 R HN 0.390 nan 8.270 nan 0.000 0.449 196 D N -0.483 119.861 120.400 -0.093 0.000 2.348 196 D HA 0.051 4.691 4.640 0.000 0.000 0.211 196 D C 1.653 177.843 176.300 -0.184 0.000 0.998 196 D CA 0.263 54.186 54.000 -0.127 0.000 0.873 196 D CB 0.013 40.725 40.800 -0.146 0.000 0.925 196 D HN 0.153 nan 8.370 nan 0.000 0.524 197 L N 0.806 121.925 121.223 -0.174 0.000 2.081 197 L HA -0.209 4.131 4.340 0.000 0.000 0.212 197 L C 2.397 179.236 176.870 -0.050 0.000 1.080 197 L CA 1.295 56.024 54.840 -0.186 0.000 0.754 197 L CB -0.527 41.522 42.059 -0.017 0.000 0.893 197 L HN 0.024 nan 8.230 nan 0.000 0.433 198 A N -0.509 122.305 122.820 -0.010 0.000 2.070 198 A HA -0.108 4.212 4.320 0.000 0.000 0.220 198 A C 1.489 179.094 177.584 0.035 0.000 1.159 198 A CA 1.688 53.745 52.037 0.035 0.000 0.656 198 A CB -0.811 18.196 19.000 0.012 0.000 0.800 198 A HN 0.541 nan 8.150 nan 0.000 0.453 202 P HA -0.036 nan 4.420 nan 0.000 0.216 202 P C 0.577 177.927 177.300 0.083 0.000 1.153 202 P CA 1.492 64.520 63.100 -0.121 0.000 0.858 202 P CB 0.064 31.537 31.700 -0.378 0.000 0.789 203 D N -1.276 119.148 120.400 0.041 0.000 2.144 203 D HA -0.159 4.481 4.640 0.000 0.000 0.200 203 D C 2.067 178.419 176.300 0.087 0.000 0.978 203 D CA 0.986 55.016 54.000 0.051 0.000 0.833 203 D CB -0.466 40.349 40.800 0.025 0.000 0.961 203 D HN 0.311 nan 8.370 nan 0.000 0.470 204 Q N 0.136 120.018 119.800 0.137 0.000 2.083 204 Q HA 0.018 4.358 4.340 0.000 0.000 0.198 204 Q C 2.236 178.360 176.000 0.206 0.000 0.969 204 Q CA 1.182 57.099 55.803 0.190 0.000 0.838 204 Q CB -0.087 28.788 28.738 0.228 0.000 0.900 204 Q HN 0.282 nan 8.270 nan 0.000 0.436 205 A N 0.031 123.033 122.820 0.304 0.000 2.015 205 A HA -0.136 4.184 4.320 0.000 0.000 0.219 205 A C 1.947 179.526 177.584 -0.008 0.000 1.163 205 A CA 0.885 52.982 52.037 0.100 0.000 0.646 205 A CB -0.457 18.822 19.000 0.465 0.000 0.806 205 A HN 0.462 nan 8.150 nan 0.000 0.448 206 C N -0.143 119.203 119.300 0.077 0.000 2.613 206 C HA 0.215 4.676 4.460 0.000 0.000 0.273 206 C C 1.059 176.062 174.990 0.021 0.000 1.304 206 C CA -0.517 58.536 59.018 0.058 0.000 1.702 206 C CB -1.664 26.125 27.740 0.081 0.000 1.792 206 C HN 0.357 nan 8.230 nan 0.000 0.588 207 R N 1.481 121.964 120.500 -0.028 0.000 2.235 207 R HA 0.146 4.486 4.340 0.000 0.000 0.338 207 R C 0.113 176.367 176.300 -0.077 0.000 1.087 207 R CA -0.193 55.890 56.100 -0.028 0.000 0.948 207 R CB 0.008 30.289 30.300 -0.032 0.000 1.099 207 R HN 0.488 nan 8.270 nan 0.000 0.483 208 H N 5.721 124.723 119.070 -0.114 0.000 2.886 208 H HA 0.037 4.593 4.556 0.000 0.000 0.329 208 H C -1.300 173.878 175.328 -0.250 0.000 1.044 208 H CA -1.687 54.256 56.048 -0.176 0.000 1.456 208 H CB 1.377 31.056 29.762 -0.138 0.000 1.464 208 H HN 0.413 nan 8.280 nan 0.000 0.573 209 P HA -0.146 nan 4.420 nan 0.000 0.224 209 P C 0.195 177.315 177.300 -0.301 0.000 1.142 209 P CA 1.156 64.081 63.100 -0.293 0.000 0.778 209 P CB 0.724 32.203 31.700 -0.369 0.000 0.764 210 N N -1.955 116.546 118.700 -0.331 0.000 2.428 210 N HA 0.077 4.817 4.740 0.000 0.000 0.249 210 N C -0.178 174.950 175.510 -0.636 0.000 1.092 210 N CA 0.509 53.009 53.050 -0.917 0.000 0.833 210 N CB 0.429 37.575 38.487 -2.236 0.000 1.575 210 N HN 0.250 nan 8.380 nan 0.000 0.476 211 W N 1.697 122.974 121.300 -0.038 0.000 3.624 211 W HA 0.550 5.210 4.660 0.000 0.000 0.312 211 W C 0.053 176.462 176.519 -0.184 0.000 1.203 211 W CA -1.282 55.980 57.345 -0.139 0.000 1.225 211 W CB -0.385 28.967 29.460 -0.181 0.000 1.321 211 W HN -0.087 nan 8.180 nan 0.000 0.506 215 R N -0.069 120.473 120.500 0.069 0.000 2.081 215 R HA -0.087 4.253 4.340 0.000 0.000 0.235 215 R C 2.479 178.843 176.300 0.107 0.000 1.131 215 R CA 1.653 57.804 56.100 0.085 0.000 0.960 215 R CB -0.096 30.247 30.300 0.071 0.000 0.856 215 R HN 0.458 nan 8.270 nan 0.000 0.436 216 K N 1.477 121.932 120.400 0.092 0.000 2.009 216 K HA -0.155 4.165 4.320 0.000 0.000 0.210 216 K C 1.717 178.376 176.600 0.098 0.000 1.049 216 K CA 1.654 57.999 56.287 0.098 0.000 0.929 216 K CB -0.341 32.204 32.500 0.074 0.000 0.714 216 K HN -0.002 nan 8.250 nan 0.000 0.440 217 I N 0.947 121.569 120.570 0.088 0.000 2.286 217 I HA -0.183 3.987 4.170 0.000 0.000 0.248 217 I C 2.204 178.385 176.117 0.107 0.000 1.115 217 I CA 1.205 62.559 61.300 0.090 0.000 1.392 217 I CB -0.652 37.399 38.000 0.086 0.000 1.065 217 I HN 0.098 nan 8.210 nan 0.000 0.418 218 S N 0.088 115.857 115.700 0.115 0.000 2.368 218 S HA -0.127 4.343 4.470 0.000 0.000 0.225 218 S C 2.213 176.861 174.600 0.081 0.000 1.030 218 S CA 1.383 59.646 58.200 0.106 0.000 0.999 218 S CB -0.373 62.887 63.200 0.100 0.000 0.844 218 S HN 0.276 nan 8.310 nan 0.000 0.459 219 V N 2.257 122.255 119.914 0.139 0.000 2.358 219 V HA -0.158 3.962 4.120 0.000 0.000 0.246 219 V C 1.984 178.161 176.094 0.138 0.000 1.047 219 V CA 1.701 64.119 62.300 0.198 0.000 1.035 219 V CB -0.704 31.280 31.823 0.268 0.000 0.658 219 V HN 0.354 nan 8.190 nan 0.000 0.452 220 D N -0.251 120.208 120.400 0.098 0.000 2.218 220 D HA -0.137 4.503 4.640 0.000 0.000 0.204 220 D C 2.363 178.698 176.300 0.059 0.000 0.976 220 D CA 1.674 55.715 54.000 0.068 0.000 0.853 220 D CB -0.152 40.686 40.800 0.064 0.000 0.939 220 D HN 0.455 nan 8.370 nan 0.000 0.481 221 S N -0.464 115.263 115.700 0.045 0.000 2.436 221 S HA 0.035 4.505 4.470 0.000 0.000 0.228 221 S C 1.918 176.501 174.600 -0.028 0.000 1.014 221 S CA 0.946 59.138 58.200 -0.013 0.000 0.950 221 S CB 0.072 63.240 63.200 -0.053 0.000 0.784 221 S HN 0.202 nan 8.310 nan 0.000 0.504 222 A N 0.943 123.770 122.820 0.012 0.000 1.970 222 A HA 0.170 4.490 4.320 0.000 0.000 0.216 222 A C 1.578 179.392 177.584 0.382 0.000 1.170 222 A CA 1.290 53.353 52.037 0.044 0.000 0.645 222 A CB -0.962 17.989 19.000 -0.081 0.000 0.816 222 A HN 0.688 nan 8.150 nan 0.000 0.447 227 K N 0.895 121.315 120.400 0.033 0.000 2.211 227 K HA 0.288 4.608 4.320 0.000 0.000 0.203 227 K C 1.634 178.287 176.600 0.090 0.000 1.050 227 K CA 1.715 58.029 56.287 0.045 0.000 0.945 227 K CB -0.877 31.619 32.500 -0.006 0.000 0.732 227 K HN 0.350 nan 8.250 nan 0.000 0.451 228 G N 0.125 108.961 108.800 0.061 0.000 2.402 228 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 228 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 228 G C 1.235 176.229 174.900 0.156 0.000 1.162 228 G CA 0.486 45.626 45.100 0.065 0.000 0.777 228 G HN 0.189 nan 8.290 nan 0.000 0.539 229 L N 0.834 122.138 121.223 0.135 0.000 2.046 229 L HA 0.028 4.368 4.340 0.000 0.000 0.208 229 L C 2.711 179.713 176.870 0.219 0.000 1.077 229 L CA 1.477 56.415 54.840 0.163 0.000 0.747 229 L CB -0.883 41.248 42.059 0.120 0.000 0.896 229 L HN 0.336 nan 8.230 nan 0.000 0.432 230 E N -2.044 118.283 120.200 0.212 0.000 2.150 230 E HA -0.270 4.080 4.350 0.000 0.000 0.193 230 E C 2.043 178.847 176.600 0.340 0.000 0.985 230 E CA 1.094 57.666 56.400 0.288 0.000 0.814 230 E CB -0.251 29.506 29.700 0.095 0.000 0.752 230 E HN 0.515 nan 8.360 nan 0.000 0.466 231 Y N 1.345 121.718 120.300 0.123 0.000 2.181 231 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 231 Y C 1.965 177.861 175.900 -0.007 0.000 1.146 231 Y CA 1.254 59.383 58.100 0.049 0.000 1.164 231 Y CB 0.047 38.506 38.460 -0.001 0.000 0.982 231 Y HN -0.047 nan 8.280 nan 0.000 0.515 232 I N 0.953 121.684 120.570 0.268 0.000 2.163 232 I HA -0.284 3.887 4.170 0.000 0.000 0.243 232 I C 2.208 178.452 176.117 0.211 0.000 1.085 232 I CA 1.731 63.196 61.300 0.275 0.000 1.347 232 I CB -1.449 36.802 38.000 0.419 0.000 1.044 232 I HN 0.409 nan 8.210 nan 0.000 0.408 233 E N 1.104 121.424 120.200 0.200 0.000 2.058 233 E HA -0.198 4.152 4.350 0.000 0.000 0.194 233 E C 2.344 178.867 176.600 -0.129 0.000 0.997 233 E CA 1.480 57.927 56.400 0.078 0.000 0.801 233 E CB -0.228 29.464 29.700 -0.013 0.000 0.746 233 E HN 0.496 nan 8.360 nan 0.000 0.450 234 A N 1.833 124.597 122.820 -0.094 0.000 1.908 234 A HA -0.228 4.092 4.320 0.000 0.000 0.218 234 A C 2.106 179.606 177.584 -0.141 0.000 1.181 234 A CA 1.305 53.318 52.037 -0.041 0.000 0.627 234 A CB -0.424 18.701 19.000 0.208 0.000 0.818 234 A HN 0.056 nan 8.150 nan 0.000 0.445 235 R N -1.383 118.892 120.500 -0.375 0.000 2.083 235 R HA -0.216 4.124 4.340 0.000 0.000 0.237 235 R C 2.077 178.203 176.300 -0.290 0.000 1.137 235 R CA 1.840 57.606 56.100 -0.558 0.000 0.951 235 R CB -0.636 28.887 30.300 -1.296 0.000 0.851 235 R HN 0.817 nan 8.270 nan 0.000 0.434 236 W N 0.514 121.779 121.300 -0.059 0.000 2.378 236 W HA -0.150 4.510 4.660 -0.000 0.000 0.313 236 W C 2.201 178.632 176.519 -0.146 0.000 1.197 236 W CA -0.160 57.176 57.345 -0.014 0.000 1.304 236 W CB -0.614 28.853 29.460 0.011 0.000 1.148 236 W HN 0.049 nan 8.180 nan 0.000 0.494 237 L N -0.576 120.591 121.223 -0.093 0.000 2.012 237 L HA -0.157 4.183 4.340 0.000 0.000 0.210 237 L C 1.463 178.003 176.870 -0.550 0.000 1.073 237 L CA 1.934 56.486 54.840 -0.480 0.000 0.748 237 L CB -0.899 40.568 42.059 -0.987 0.000 0.891 237 L HN -0.021 nan 8.230 nan 0.000 0.431 238 F N -1.305 118.633 119.950 -0.020 0.000 2.639 238 F HA 0.248 4.775 4.527 0.000 0.000 0.302 238 F C 1.004 176.777 175.800 -0.046 0.000 1.097 238 F CA -0.179 57.799 58.000 -0.038 0.000 1.294 238 F CB -0.407 38.556 39.000 -0.060 0.000 1.027 238 F HN 0.121 nan 8.300 nan 0.000 0.550 239 N N 1.651 120.394 118.700 0.071 0.000 2.725 239 N HA -0.225 4.515 4.740 0.000 0.000 0.251 239 N C -0.575 174.934 175.510 -0.002 0.000 1.031 239 N CA 0.567 53.647 53.050 0.049 0.000 0.720 239 N CB -0.775 37.761 38.487 0.081 0.000 0.930 239 N HN 0.371 nan 8.380 nan 0.000 0.543 240 A N -0.021 122.759 122.820 -0.067 0.000 2.324 240 A HA 0.699 5.020 4.320 0.000 0.000 0.330 240 A C 0.691 178.152 177.584 -0.205 0.000 1.165 240 A CA 0.088 52.054 52.037 -0.118 0.000 0.813 240 A CB 0.930 19.857 19.000 -0.123 0.000 1.197 240 A HN 0.732 nan 8.150 nan 0.000 0.484 241 S N 1.271 116.884 115.700 -0.145 0.000 2.686 241 S HA 0.551 5.021 4.470 0.000 0.000 0.270 241 S C 1.343 175.847 174.600 -0.159 0.000 1.194 241 S CA 0.018 58.138 58.200 -0.134 0.000 0.990 241 S CB 0.934 64.097 63.200 -0.062 0.000 1.029 241 S HN 1.648 nan 8.310 nan 0.000 0.560 242 A N 1.126 123.890 122.820 -0.093 0.000 1.933 242 A HA -0.024 4.297 4.320 0.000 0.000 0.218 242 A C 2.365 179.952 177.584 0.007 0.000 1.175 242 A CA 1.901 53.928 52.037 -0.016 0.000 0.628 242 A CB -1.601 17.427 19.000 0.046 0.000 0.814 242 A HN 1.323 nan 8.150 nan 0.000 0.444 243 S N -0.997 114.697 115.700 -0.011 0.000 2.522 243 S HA 0.043 4.513 4.470 0.000 0.000 0.227 243 S C 0.924 175.508 174.600 -0.028 0.000 0.986 243 S CA 0.258 58.454 58.200 -0.007 0.000 0.929 243 S CB -0.177 63.018 63.200 -0.007 0.000 0.769 243 S HN 0.678 nan 8.310 nan 0.000 0.529 247 V N 3.111 123.077 119.914 0.087 0.000 2.417 247 V HA 0.543 4.663 4.120 0.000 0.000 0.291 247 V C -0.740 175.385 176.094 0.051 0.000 1.024 247 V CA -0.668 61.683 62.300 0.084 0.000 0.861 247 V CB 1.389 33.269 31.823 0.095 0.000 0.985 247 V HN 0.480 nan 8.190 nan 0.000 0.436 248 L N 5.748 127.008 121.223 0.061 0.000 2.408 248 L HA 0.640 4.980 4.340 0.000 0.000 0.268 248 L C -0.547 176.393 176.870 0.117 0.000 0.986 248 L CA -0.103 54.788 54.840 0.084 0.000 0.820 248 L CB 1.900 44.014 42.059 0.091 0.000 1.303 248 L HN 0.527 nan 8.230 nan 0.000 0.411 249 I N 3.879 124.514 120.570 0.108 0.000 2.395 249 I HA 0.203 4.373 4.170 0.000 0.000 0.289 249 I C -0.848 175.386 176.117 0.194 0.000 1.023 249 I CA -0.201 61.151 61.300 0.086 0.000 1.350 249 I CB 0.646 38.663 38.000 0.028 0.000 1.409 249 I HN 0.629 nan 8.210 nan 0.000 0.507 250 H N 8.286 127.375 119.070 0.033 0.000 2.974 250 H HA 0.341 4.897 4.556 0.000 0.000 0.285 250 H C -2.437 172.841 175.328 -0.083 0.000 1.227 250 H CA -2.200 53.818 56.048 -0.050 0.000 1.569 250 H CB 1.335 31.138 29.762 0.069 0.000 1.648 250 H HN 0.216 nan 8.280 nan 0.000 0.521 251 P HA -0.204 nan 4.420 nan 0.000 0.217 251 P C 0.925 177.965 177.300 -0.433 0.000 1.151 251 P CA 1.423 64.331 63.100 -0.320 0.000 0.849 251 P CB 0.451 32.017 31.700 -0.225 0.000 0.787 252 Q N -1.517 117.895 119.800 -0.646 0.000 2.378 252 Q HA 0.086 4.426 4.340 0.000 0.000 0.205 252 Q C 0.936 176.749 176.000 -0.312 0.000 0.954 252 Q CA 0.613 56.142 55.803 -0.458 0.000 0.901 252 Q CB -0.735 27.810 28.738 -0.323 0.000 0.981 252 Q HN 0.009 nan 8.270 nan 0.000 0.483 253 S N -1.182 114.243 115.700 -0.459 0.000 3.533 253 S HA -0.163 4.307 4.470 0.000 0.000 0.347 253 S C 0.926 175.729 174.600 0.338 0.000 1.101 253 S CA 0.554 58.838 58.200 0.140 0.000 1.009 253 S CB -1.677 61.743 63.200 0.367 0.000 0.916 253 S HN 0.273 nan 8.310 nan 0.000 0.496 254 V N -0.144 119.945 119.914 0.292 0.000 2.426 254 V HA 0.125 4.245 4.120 0.000 0.000 0.242 254 V C 1.185 177.229 176.094 -0.083 0.000 1.036 254 V CA 1.162 63.539 62.300 0.129 0.000 1.044 254 V CB -0.081 31.817 31.823 0.125 0.000 0.688 254 V HN 0.587 nan 8.190 nan 0.000 0.462 255 I N 0.581 121.238 120.570 0.145 0.000 2.441 255 I HA 0.127 4.297 4.170 0.000 0.000 0.287 255 I C 1.198 177.355 176.117 0.066 0.000 1.049 255 I CA -0.075 61.200 61.300 -0.042 0.000 1.381 255 I CB 0.818 38.754 38.000 -0.107 0.000 1.409 255 I HN 0.285 nan 8.210 nan 0.000 0.523 256 H N 3.527 122.675 119.070 0.130 0.000 2.563 256 H HA 0.365 4.921 4.556 0.000 0.000 0.264 256 H C 0.212 175.589 175.328 0.081 0.000 0.957 256 H CA -0.017 56.099 56.048 0.113 0.000 1.173 256 H CB 0.668 30.471 29.762 0.068 0.000 1.420 256 H HN 0.619 nan 8.280 nan 0.000 0.551 260 R N 2.865 123.217 120.500 -0.247 0.000 2.297 260 R HA 0.660 5.000 4.340 0.000 0.000 0.308 260 R C -1.541 174.594 176.300 -0.275 0.000 1.029 260 R CA -0.311 55.695 56.100 -0.157 0.000 0.929 260 R CB 0.999 31.228 30.300 -0.119 0.000 1.046 260 R HN 0.677 nan 8.270 nan 0.000 0.461 261 Y N 1.211 121.476 120.300 -0.058 0.000 2.534 261 Y HA 0.084 4.635 4.550 0.001 0.000 0.329 261 Y C 1.529 177.405 175.900 -0.040 0.000 1.154 261 Y CA -0.343 57.728 58.100 -0.049 0.000 1.192 261 Y CB 1.575 40.008 38.460 -0.046 0.000 1.275 261 Y HN 0.591 nan 8.280 nan 0.000 0.491 262 Q N 0.527 120.412 119.800 0.141 0.000 2.135 262 Q HA -0.224 4.117 4.340 0.000 0.000 0.204 262 Q C 0.689 176.722 176.000 0.055 0.000 0.981 262 Q CA 2.098 57.942 55.803 0.067 0.000 0.856 262 Q CB -0.037 28.737 28.738 0.059 0.000 0.902 262 Q HN 0.885 nan 8.270 nan 0.000 0.425 263 D N -2.524 117.917 120.400 0.068 0.000 2.349 263 D HA 0.068 4.708 4.640 0.000 0.000 0.224 263 D C 1.014 177.328 176.300 0.023 0.000 1.029 263 D CA 0.855 54.872 54.000 0.029 0.000 0.879 263 D CB 0.248 41.052 40.800 0.007 0.000 0.906 263 D HN 0.359 nan 8.370 nan 0.000 0.528 264 G N -0.773 108.051 108.800 0.039 0.000 2.213 264 G HA2 -0.257 3.704 3.960 0.000 0.000 0.226 264 G HA3 -0.257 3.704 3.960 0.000 0.000 0.226 264 G C 0.433 175.351 174.900 0.029 0.000 0.992 264 G CA 0.035 45.147 45.100 0.021 0.000 0.632 264 G HN 0.383 nan 8.290 nan 0.000 0.511 265 S N -0.209 115.521 115.700 0.050 0.000 2.572 265 S HA 0.507 4.977 4.470 0.000 0.000 0.279 265 S C 0.224 174.900 174.600 0.126 0.000 1.341 265 S CA 0.185 58.412 58.200 0.045 0.000 1.043 265 S CB 2.035 65.216 63.200 -0.031 0.000 0.887 265 S HN 0.856 nan 8.310 nan 0.000 0.516 266 V N 4.391 124.349 119.914 0.073 0.000 2.525 266 V HA 0.396 4.516 4.120 0.000 0.000 0.299 266 V C -0.456 175.680 176.094 0.069 0.000 1.034 266 V CA -0.581 61.765 62.300 0.076 0.000 0.863 266 V CB 1.355 33.167 31.823 -0.018 0.000 0.999 266 V HN 0.692 nan 8.190 nan 0.000 0.423 267 L N 4.233 125.536 121.223 0.132 0.000 2.317 267 L HA 0.947 5.287 4.340 0.000 0.000 0.281 267 L C 0.187 177.085 176.870 0.045 0.000 1.024 267 L CA -0.385 54.507 54.840 0.087 0.000 0.810 267 L CB 1.813 43.958 42.059 0.144 0.000 1.240 267 L HN 0.760 nan 8.230 nan 0.000 0.427 268 A N 2.779 125.616 122.820 0.027 0.000 2.556 268 A HA 0.640 4.960 4.320 0.000 0.000 0.294 268 A C -1.480 176.123 177.584 0.032 0.000 1.091 268 A CA -0.542 51.507 52.037 0.019 0.000 0.704 268 A CB 2.342 21.345 19.000 0.005 0.000 1.300 268 A HN 0.577 nan 8.150 nan 0.000 0.406 269 Q N 0.898 120.721 119.800 0.038 0.000 2.333 269 Q HA 0.665 5.005 4.340 0.000 0.000 0.267 269 Q C -2.036 173.967 176.000 0.004 0.000 1.012 269 Q CA -0.414 55.420 55.803 0.052 0.000 0.824 269 Q CB 1.428 30.212 28.738 0.077 0.000 1.290 269 Q HN 0.627 nan 8.270 nan 0.000 0.449 270 L N 1.481 122.696 121.223 -0.014 0.000 2.309 270 L HA 0.962 5.303 4.340 0.000 0.000 0.261 270 L C 0.284 177.083 176.870 -0.118 0.000 1.021 270 L CA -0.367 54.375 54.840 -0.162 0.000 0.823 270 L CB 2.314 44.369 42.059 -0.007 0.000 1.366 270 L HN 0.804 nan 8.230 nan 0.000 0.423 271 G N -0.612 108.051 108.800 -0.228 0.000 2.315 271 G HA2 0.314 4.274 3.960 0.000 0.000 0.294 271 G HA3 0.314 4.274 3.960 0.000 0.000 0.294 271 G C -1.614 173.294 174.900 0.014 0.000 1.300 271 G CA -0.763 44.326 45.100 -0.018 0.000 0.843 271 G HN 0.295 nan 8.290 nan 0.000 0.527 272 E N -0.070 120.116 120.200 -0.022 0.000 2.392 272 E HA 0.300 4.651 4.350 0.000 0.000 0.256 272 E C -1.951 174.536 176.600 -0.188 0.000 1.145 272 E CA -1.224 55.095 56.400 -0.134 0.000 0.929 272 E CB 1.016 30.625 29.700 -0.151 0.000 0.998 272 E HN 0.125 nan 8.360 nan 0.000 0.442 273 P HA 0.178 nan 4.420 nan 0.000 0.218 273 P C -0.683 176.294 177.300 -0.538 0.000 1.793 273 P CA 0.265 62.897 63.100 -0.780 0.000 0.941 273 P CB 0.167 30.678 31.700 -1.980 0.000 1.919 277 T N 2.285 116.795 114.554 -0.074 0.000 2.643 277 T HA -0.058 4.292 4.350 0.000 0.000 0.264 277 T C -1.390 173.319 174.700 0.015 0.000 1.045 277 T CA 1.625 63.709 62.100 -0.026 0.000 1.155 277 T CB -0.671 68.187 68.868 -0.016 0.000 0.863 277 T HN 0.116 nan 8.240 nan 0.000 0.420 278 P HA 0.023 nan 4.420 nan 0.000 0.215 278 P C 1.478 178.802 177.300 0.039 0.000 1.153 278 P CA 0.922 64.035 63.100 0.022 0.000 0.853 278 P CB -0.190 31.486 31.700 -0.040 0.000 0.788 279 I N -0.404 120.150 120.570 -0.027 0.000 2.127 279 I HA -0.284 3.886 4.170 0.000 0.000 0.241 279 I C 2.362 178.441 176.117 -0.065 0.000 1.075 279 I CA 1.739 63.001 61.300 -0.063 0.000 1.334 279 I CB -0.892 37.048 38.000 -0.100 0.000 1.040 279 I HN -0.082 nan 8.210 nan 0.000 0.405 280 A N 0.004 122.794 122.820 -0.049 0.000 1.933 280 A HA -0.305 4.015 4.320 0.000 0.000 0.218 280 A C 2.157 179.763 177.584 0.038 0.000 1.175 280 A CA 2.159 54.172 52.037 -0.040 0.000 0.628 280 A CB -1.024 17.959 19.000 -0.029 0.000 0.814 280 A HN 0.610 nan 8.150 nan 0.000 0.444 281 H N 1.029 120.115 119.070 0.026 0.000 2.321 281 H HA -0.062 4.494 4.556 0.000 0.000 0.300 281 H C 1.537 176.933 175.328 0.114 0.000 1.087 281 H CA 1.956 58.062 56.048 0.096 0.000 1.319 281 H CB -0.736 29.084 29.762 0.096 0.000 1.379 281 H HN 0.478 nan 8.280 nan 0.000 0.501 285 W N 4.051 125.283 121.300 -0.114 0.000 2.480 285 W HA 0.204 4.865 4.660 0.001 0.000 0.337 285 W C -1.330 175.184 176.519 -0.007 0.000 1.201 285 W CA 0.949 58.225 57.345 -0.115 0.000 1.309 285 W CB 0.724 30.062 29.460 -0.203 0.000 1.168 285 W HN 0.221 nan 8.180 nan 0.000 0.566 286 P HA -0.013 nan 4.420 nan 0.000 0.253 286 P C -0.415 176.754 177.300 -0.218 0.000 1.260 286 P CA 0.606 63.218 63.100 -0.812 0.000 0.800 286 P CB 0.166 31.305 31.700 -0.936 0.000 1.162 287 N N 0.929 119.577 118.700 -0.087 0.000 2.681 287 N HA 0.363 5.103 4.740 0.000 0.000 0.311 287 N C 0.388 175.939 175.510 0.067 0.000 1.303 287 N CA -0.452 52.599 53.050 0.003 0.000 0.926 287 N CB 1.015 39.507 38.487 0.007 0.000 1.136 287 N HN -0.053 nan 8.380 nan 0.000 0.592 288 R N -0.071 120.475 120.500 0.076 0.000 2.836 288 R HA 0.696 5.036 4.340 0.000 0.000 0.269 288 R C -0.696 175.647 176.300 0.070 0.000 1.010 288 R CA -0.833 55.325 56.100 0.095 0.000 0.930 288 R CB 1.076 31.440 30.300 0.106 0.000 1.218 288 R HN 0.465 nan 8.270 nan 0.000 0.473 289 V N -2.752 117.203 119.914 0.068 0.000 3.159 289 V HA 0.496 4.616 4.120 0.000 0.000 0.308 289 V C -0.278 175.829 176.094 0.022 0.000 1.190 289 V CA -1.271 61.048 62.300 0.031 0.000 1.037 289 V CB 2.185 34.046 31.823 0.062 0.000 1.060 289 V HN 0.839 nan 8.190 nan 0.000 0.437 290 N N 0.802 119.506 118.700 0.008 0.000 2.492 290 N HA 0.174 4.914 4.740 0.000 0.000 0.262 290 N C 0.982 176.446 175.510 -0.077 0.000 1.202 290 N CA 0.389 53.435 53.050 -0.006 0.000 0.926 290 N CB 1.282 39.793 38.487 0.039 0.000 1.078 290 N HN 1.011 nan 8.380 nan 0.000 0.454 291 S N 1.919 117.528 115.700 -0.152 0.000 2.512 291 S HA 0.256 4.727 4.470 0.000 0.000 0.216 291 S C 1.280 175.563 174.600 -0.529 0.000 1.006 291 S CA 0.322 58.362 58.200 -0.267 0.000 0.915 291 S CB 0.491 63.603 63.200 -0.147 0.000 0.824 291 S HN 0.924 nan 8.310 nan 0.000 0.497 292 G N 0.791 109.322 108.800 -0.447 0.000 2.175 292 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 292 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 292 G C 0.023 174.838 174.900 -0.141 0.000 0.982 292 G CA -0.032 44.848 45.100 -0.367 0.000 0.641 292 G HN 0.690 nan 8.290 nan 0.000 0.527 293 V N 2.717 122.552 119.914 -0.131 0.000 2.530 293 V HA 0.387 4.507 4.120 0.000 0.000 0.282 293 V C 0.761 176.826 176.094 -0.048 0.000 1.048 293 V CA -0.692 61.558 62.300 -0.083 0.000 0.997 293 V CB 1.432 33.205 31.823 -0.082 0.000 0.987 293 V HN 0.243 nan 8.190 nan 0.000 0.477 294 K N 5.891 126.267 120.400 -0.040 0.000 2.295 294 K HA 0.292 4.612 4.320 0.000 0.000 0.270 294 K C -2.172 174.416 176.600 -0.020 0.000 1.011 294 K CA -1.751 54.523 56.287 -0.021 0.000 0.953 294 K CB 0.097 32.584 32.500 -0.021 0.000 0.956 294 K HN 0.454 nan 8.250 nan 0.000 0.477 295 P HA 0.030 nan 4.420 nan 0.000 0.271 295 P C -0.190 177.103 177.300 -0.011 0.000 1.216 295 P CA -0.615 62.494 63.100 0.014 0.000 0.771 295 P CB 0.509 32.233 31.700 0.041 0.000 0.864 296 L N 3.307 124.507 121.223 -0.039 0.000 2.513 296 L HA 0.089 4.429 4.340 0.000 0.000 0.272 296 L C 0.254 177.028 176.870 -0.160 0.000 1.187 296 L CA 0.592 55.334 54.840 -0.163 0.000 0.895 296 L CB -0.590 41.284 42.059 -0.309 0.000 1.147 296 L HN 0.287 nan 8.230 nan 0.000 0.483 297 D N 4.310 124.620 120.400 -0.149 0.000 2.428 297 D HA 0.069 4.709 4.640 0.000 0.000 0.221 297 D C 0.749 176.991 176.300 -0.098 0.000 1.123 297 D CA -0.105 53.867 54.000 -0.045 0.000 0.869 297 D CB 0.306 41.101 40.800 -0.008 0.000 1.032 297 D HN 0.473 nan 8.370 nan 0.000 0.506 298 F N 1.344 121.305 119.950 0.018 0.000 2.451 298 F HA -0.080 4.447 4.527 0.000 0.000 0.299 298 F C 2.410 178.222 175.800 0.020 0.000 1.101 298 F CA 0.342 58.354 58.000 0.020 0.000 1.436 298 F CB 0.002 39.013 39.000 0.018 0.000 1.074 298 F HN 0.451 nan 8.300 nan 0.000 0.553 299 C N -0.417 118.977 119.300 0.156 0.000 2.626 299 C HA 0.063 4.523 4.460 0.000 0.000 0.266 299 C C 1.481 176.504 174.990 0.056 0.000 1.317 299 C CA 0.105 59.182 59.018 0.099 0.000 1.716 299 C CB -1.261 26.529 27.740 0.082 0.000 1.819 299 C HN 0.244 nan 8.230 nan 0.000 0.578 300 K N 0.233 120.653 120.400 0.033 0.000 2.896 300 K HA 0.335 4.656 4.320 0.000 0.000 0.210 300 K C -0.926 175.676 176.600 0.003 0.000 1.116 300 K CA -0.204 56.092 56.287 0.015 0.000 1.050 300 K CB 0.450 32.955 32.500 0.008 0.000 0.812 300 K HN 0.126 nan 8.250 nan 0.000 0.462 301 L N 0.332 121.561 121.223 0.009 0.000 2.330 301 L HA 0.378 4.718 4.340 0.000 0.000 0.271 301 L C 0.217 177.095 176.870 0.013 0.000 1.013 301 L CA -0.366 54.475 54.840 0.001 0.000 0.816 301 L CB 1.930 43.982 42.059 -0.011 0.000 1.287 301 L HN -0.020 nan 8.230 nan 0.000 0.435 302 S N 0.864 116.566 115.700 0.002 0.000 2.601 302 S HA 0.629 5.099 4.470 0.000 0.000 0.271 302 S C 0.062 174.659 174.600 -0.005 0.000 1.305 302 S CA -0.542 57.652 58.200 -0.009 0.000 1.022 302 S CB 1.140 64.319 63.200 -0.035 0.000 0.940 302 S HN 0.772 nan 8.310 nan 0.000 0.525 303 A N 2.597 125.413 122.820 -0.006 0.000 2.565 303 A HA 0.237 4.557 4.320 0.000 0.000 0.237 303 A C -0.012 177.557 177.584 -0.025 0.000 1.053 303 A CA 0.007 52.044 52.037 0.000 0.000 0.755 303 A CB -0.401 18.598 19.000 -0.002 0.000 0.980 303 A HN 0.775 nan 8.150 nan 0.000 0.506 304 L N 3.100 124.317 121.223 -0.010 0.000 2.281 304 L HA 0.456 4.797 4.340 0.000 0.000 0.285 304 L C 0.758 177.486 176.870 -0.237 0.000 1.074 304 L CA -0.283 54.522 54.840 -0.059 0.000 0.817 304 L CB 0.823 42.896 42.059 0.023 0.000 1.168 304 L HN 0.933 nan 8.230 nan 0.000 0.434 305 T N -0.903 113.421 114.554 -0.383 0.000 2.916 305 T HA 0.789 5.139 4.350 0.000 0.000 0.292 305 T C -0.690 173.591 174.700 -0.698 0.000 1.064 305 T CA -0.693 61.164 62.100 -0.404 0.000 1.011 305 T CB 1.968 70.751 68.868 -0.143 0.000 1.152 305 T HN 0.173 nan 8.240 nan 0.000 0.510 306 F N -0.400 119.611 119.950 0.101 0.000 2.626 306 F HA 0.869 5.396 4.527 0.000 0.000 0.311 306 F C 0.064 175.892 175.800 0.046 0.000 1.088 306 F CA -0.888 57.162 58.000 0.083 0.000 0.949 306 F CB 2.318 41.343 39.000 0.041 0.000 1.322 306 F HN 1.111 nan 8.300 nan 0.000 0.461 307 A N 0.639 123.594 122.820 0.225 0.000 2.605 307 A HA 0.842 5.162 4.320 0.000 0.000 0.294 307 A C -1.745 175.892 177.584 0.088 0.000 1.062 307 A CA -0.562 51.548 52.037 0.123 0.000 0.682 307 A CB 0.895 19.945 19.000 0.084 0.000 1.278 307 A HN 1.287 nan 8.150 nan 0.000 0.410 308 A N 1.618 124.465 122.820 0.045 0.000 2.331 308 A HA 0.737 5.057 4.320 0.000 0.000 0.283 308 A C -2.494 175.086 177.584 -0.006 0.000 1.142 308 A CA -1.303 50.735 52.037 0.001 0.000 0.812 308 A CB -0.515 18.465 19.000 -0.034 0.000 1.074 308 A HN 0.514 nan 8.150 nan 0.000 0.497 309 P HA 0.203 nan 4.420 nan 0.000 0.271 309 P C -0.969 176.299 177.300 -0.052 0.000 1.220 309 P CA -0.012 63.102 63.100 0.023 0.000 0.768 309 P CB 0.629 32.318 31.700 -0.018 0.000 0.848 310 D N 1.839 122.314 120.400 0.125 0.000 2.347 310 D HA 0.067 4.708 4.640 0.000 0.000 0.235 310 D C 0.479 176.857 176.300 0.130 0.000 1.149 310 D CA -0.324 53.677 54.000 0.002 0.000 0.850 310 D CB 0.279 41.088 40.800 0.016 0.000 1.061 310 D HN 0.388 nan 8.370 nan 0.000 0.487 311 Y N 1.580 121.936 120.300 0.094 0.000 2.483 311 Y HA -0.152 4.398 4.550 0.001 0.000 0.291 311 Y C 1.608 177.526 175.900 0.030 0.000 1.143 311 Y CA 0.101 58.245 58.100 0.073 0.000 1.289 311 Y CB 0.365 38.844 38.460 0.031 0.000 0.983 311 Y HN 0.408 nan 8.280 nan 0.000 0.556 312 D N -0.050 120.431 120.400 0.133 0.000 2.224 312 D HA -0.111 4.529 4.640 0.000 0.000 0.205 312 D C 2.030 178.319 176.300 -0.018 0.000 0.965 312 D CA 0.859 54.888 54.000 0.048 0.000 0.852 312 D CB -0.106 40.703 40.800 0.015 0.000 0.947 312 D HN 0.360 nan 8.370 nan 0.000 0.494 313 R N -0.454 119.997 120.500 -0.082 0.000 2.189 313 R HA -0.015 4.325 4.340 0.000 0.000 0.203 313 R C 0.154 176.193 176.300 -0.436 0.000 1.012 313 R CA 0.359 56.269 56.100 -0.317 0.000 1.015 313 R CB 0.360 30.347 30.300 -0.521 0.000 0.938 313 R HN 0.097 nan 8.270 nan 0.000 0.472 314 Y N 0.588 120.956 120.300 0.113 0.000 2.495 314 Y HA 0.345 4.895 4.550 0.000 0.000 0.362 314 Y C -1.834 174.113 175.900 0.077 0.000 0.956 314 Y CA -2.199 55.963 58.100 0.102 0.000 1.127 314 Y CB 1.527 40.059 38.460 0.120 0.000 1.173 314 Y HN 0.093 nan 8.280 nan 0.000 0.639 315 P HA -0.200 nan 4.420 nan 0.000 0.218 315 P C 1.243 178.533 177.300 -0.016 0.000 1.148 315 P CA 1.435 64.554 63.100 0.032 0.000 0.822 315 P CB 0.331 32.026 31.700 -0.010 0.000 0.784 316 C N -0.839 118.465 119.300 0.008 0.000 2.422 316 C HA -0.082 4.378 4.460 0.000 0.000 0.279 316 C C 2.804 177.774 174.990 -0.033 0.000 1.305 316 C CA 0.430 59.436 59.018 -0.020 0.000 1.757 316 C CB -2.052 25.680 27.740 -0.012 0.000 1.962 316 C HN 0.193 nan 8.230 nan 0.000 0.499 317 L N 1.741 122.963 121.223 -0.001 0.000 2.027 317 L HA -0.100 4.240 4.340 0.000 0.000 0.206 317 L C 2.453 179.179 176.870 -0.239 0.000 1.074 317 L CA 2.048 56.853 54.840 -0.060 0.000 0.745 317 L CB -0.879 41.210 42.059 0.052 0.000 0.898 317 L HN 0.275 nan 8.230 nan 0.000 0.433 318 K N -0.977 119.194 120.400 -0.381 0.000 2.097 318 K HA -0.193 4.128 4.320 0.000 0.000 0.205 318 K C 2.166 178.565 176.600 -0.335 0.000 1.050 318 K CA 1.518 57.424 56.287 -0.635 0.000 0.938 318 K CB -0.272 31.732 32.500 -0.826 0.000 0.718 318 K HN 0.294 nan 8.250 nan 0.000 0.442 319 L N 1.306 122.407 121.223 -0.203 0.000 2.012 319 L HA -0.076 4.265 4.340 0.000 0.000 0.210 319 L C 1.042 177.857 176.870 -0.091 0.000 1.073 319 L CA 1.731 56.499 54.840 -0.120 0.000 0.748 319 L CB -0.873 41.139 42.059 -0.078 0.000 0.891 319 L HN 0.228 nan 8.230 nan 0.000 0.431 323 A N 1.283 124.131 122.820 0.046 0.000 1.902 323 A HA -0.148 4.173 4.320 0.000 0.000 0.217 323 A C 1.883 179.527 177.584 0.101 0.000 1.181 323 A CA 1.562 53.635 52.037 0.060 0.000 0.623 323 A CB -0.751 18.284 19.000 0.058 0.000 0.818 323 A HN 0.286 nan 8.150 nan 0.000 0.443 324 F N 0.711 120.690 119.950 0.048 0.000 2.091 324 F HA -0.209 4.318 4.527 0.001 0.000 0.299 324 F C 2.127 177.937 175.800 0.018 0.000 1.103 324 F CA 2.304 60.338 58.000 0.057 0.000 1.228 324 F CB -0.127 38.927 39.000 0.090 0.000 0.984 324 F HN 0.264 nan 8.300 nan 0.000 0.477 325 E N 0.070 120.408 120.200 0.229 0.000 2.338 325 E HA -0.174 4.176 4.350 0.000 0.000 0.197 325 E C 1.888 178.489 176.600 0.002 0.000 1.007 325 E CA 0.986 57.457 56.400 0.119 0.000 0.849 325 E CB -0.194 29.584 29.700 0.130 0.000 0.774 325 E HN 0.594 nan 8.360 nan 0.000 0.506 326 Q N -1.128 118.666 119.800 -0.010 0.000 2.392 326 Q HA 0.253 4.593 4.340 0.000 0.000 0.203 326 Q C 0.398 176.368 176.000 -0.049 0.000 0.917 326 Q CA 0.368 56.158 55.803 -0.022 0.000 0.939 326 Q CB 0.915 29.648 28.738 -0.007 0.000 1.063 326 Q HN 0.216 nan 8.270 nan 0.000 0.516 327 G N 0.347 109.085 108.800 -0.103 0.000 2.497 327 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 327 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 327 G C -0.275 174.586 174.900 -0.064 0.000 1.288 327 G CA -0.579 44.465 45.100 -0.095 0.000 0.899 327 G HN 0.107 nan 8.290 nan 0.000 0.608 328 Q N -0.271 119.509 119.800 -0.033 0.000 2.135 328 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 328 Q C 3.129 179.109 176.000 -0.033 0.000 0.981 328 Q CA 2.469 58.255 55.803 -0.028 0.000 0.856 328 Q CB -0.214 28.481 28.738 -0.072 0.000 0.902 328 Q HN 1.041 nan 8.270 nan 0.000 0.425 329 A N 0.950 123.750 122.820 -0.033 0.000 1.908 329 A HA -0.191 4.130 4.320 0.000 0.000 0.218 329 A C 2.262 179.835 177.584 -0.018 0.000 1.181 329 A CA 1.756 53.776 52.037 -0.028 0.000 0.627 329 A CB -0.792 18.194 19.000 -0.024 0.000 0.818 329 A HN 0.433 nan 8.150 nan 0.000 0.445 330 A N -0.419 122.393 122.820 -0.014 0.000 1.898 330 A HA -0.068 4.252 4.320 0.000 0.000 0.216 330 A C 2.444 180.034 177.584 0.011 0.000 1.181 330 A CA 2.474 54.509 52.037 -0.003 0.000 0.620 330 A CB -1.333 17.666 19.000 -0.003 0.000 0.819 330 A HN 0.741 nan 8.150 nan 0.000 0.442 331 T N -2.265 112.303 114.554 0.023 0.000 2.777 331 T HA -0.170 4.180 4.350 0.000 0.000 0.266 331 T C 1.994 176.713 174.700 0.030 0.000 1.040 331 T CA 2.203 64.336 62.100 0.055 0.000 1.141 331 T CB -1.300 67.634 68.868 0.109 0.000 0.868 331 T HN 0.611 nan 8.240 nan 0.000 0.444 332 T N 0.582 115.137 114.554 0.002 0.000 2.867 332 T HA 0.208 4.558 4.350 0.000 0.000 0.268 332 T C 2.248 176.944 174.700 -0.008 0.000 1.057 332 T CA 1.087 63.178 62.100 -0.015 0.000 1.136 332 T CB -0.730 68.112 68.868 -0.043 0.000 0.874 332 T HN 0.502 nan 8.240 nan 0.000 0.466 333 A N 1.387 124.204 122.820 -0.006 0.000 1.898 333 A HA 0.232 4.552 4.320 0.000 0.000 0.216 333 A C 2.447 180.032 177.584 0.000 0.000 1.181 333 A CA 1.215 53.249 52.037 -0.005 0.000 0.620 333 A CB -0.973 18.023 19.000 -0.007 0.000 0.819 333 A HN 0.545 nan 8.150 nan 0.000 0.442 334 L N -0.155 121.072 121.223 0.007 0.000 2.017 334 L HA -0.242 4.098 4.340 0.000 0.000 0.208 334 L C 2.446 179.323 176.870 0.012 0.000 1.073 334 L CA 2.352 57.197 54.840 0.009 0.000 0.745 334 L CB -0.463 41.607 42.059 0.018 0.000 0.894 334 L HN 0.588 nan 8.230 nan 0.000 0.432 335 N N -0.031 118.681 118.700 0.019 0.000 2.104 335 N HA -0.191 4.549 4.740 0.000 0.000 0.190 335 N C 1.720 177.238 175.510 0.013 0.000 1.024 335 N CA 1.876 54.939 53.050 0.021 0.000 0.853 335 N CB -0.111 38.389 38.487 0.022 0.000 1.008 335 N HN 0.408 nan 8.380 nan 0.000 0.424 336 A N 0.173 122.997 122.820 0.006 0.000 1.898 336 A HA 0.134 4.455 4.320 0.000 0.000 0.216 336 A C 2.355 179.943 177.584 0.007 0.000 1.181 336 A CA 1.746 53.786 52.037 0.005 0.000 0.620 336 A CB -1.268 17.731 19.000 -0.001 0.000 0.819 336 A HN 0.445 nan 8.150 nan 0.000 0.442 337 A N 0.317 123.139 122.820 0.004 0.000 1.902 337 A HA -0.239 4.081 4.320 0.000 0.000 0.217 337 A C 1.953 179.539 177.584 0.004 0.000 1.181 337 A CA 2.177 54.215 52.037 0.002 0.000 0.623 337 A CB -0.794 18.204 19.000 -0.004 0.000 0.818 337 A HN 0.629 nan 8.150 nan 0.000 0.443 338 N N -0.129 118.574 118.700 0.004 0.000 2.223 338 N HA -0.149 4.591 4.740 0.000 0.000 0.185 338 N C 1.659 177.181 175.510 0.020 0.000 1.016 338 N CA 1.657 54.710 53.050 0.005 0.000 0.863 338 N CB -0.213 38.277 38.487 0.006 0.000 0.983 338 N HN 0.585 nan 8.380 nan 0.000 0.429 339 E N -0.274 119.940 120.200 0.023 0.000 2.106 339 E HA -0.139 4.211 4.350 0.000 0.000 0.192 339 E C 1.606 178.227 176.600 0.035 0.000 0.984 339 E CA 0.692 57.111 56.400 0.031 0.000 0.806 339 E CB 0.038 29.753 29.700 0.025 0.000 0.750 339 E HN 0.468 nan 8.360 nan 0.000 0.458 340 I N 1.300 121.886 120.570 0.027 0.000 2.193 340 I HA -0.184 3.986 4.170 0.000 0.000 0.240 340 I C 2.884 179.026 176.117 0.041 0.000 1.084 340 I CA 1.672 62.989 61.300 0.030 0.000 1.365 340 I CB -1.703 36.308 38.000 0.020 0.000 1.064 340 I HN 0.179 nan 8.210 nan 0.000 0.410 341 T N -0.728 113.846 114.554 0.035 0.000 2.821 341 T HA -0.074 4.276 4.350 0.000 0.000 0.267 341 T C 2.022 176.776 174.700 0.090 0.000 1.046 341 T CA 1.162 63.288 62.100 0.043 0.000 1.139 341 T CB -1.002 67.868 68.868 0.003 0.000 0.871 341 T HN 0.080 nan 8.240 nan 0.000 0.454 342 V N 2.243 122.208 119.914 0.085 0.000 2.343 342 V HA -0.054 4.066 4.120 0.000 0.000 0.247 342 V C 3.282 179.489 176.094 0.188 0.000 1.051 342 V CA 1.616 64.009 62.300 0.155 0.000 1.036 342 V CB -1.442 30.450 31.823 0.115 0.000 0.654 342 V HN 0.697 nan 8.190 nan 0.000 0.451 343 A N 0.022 122.910 122.820 0.114 0.000 1.908 343 A HA -0.165 4.155 4.320 0.000 0.000 0.218 343 A C 2.398 180.032 177.584 0.083 0.000 1.181 343 A CA 2.206 54.294 52.037 0.085 0.000 0.627 343 A CB -0.789 18.244 19.000 0.056 0.000 0.818 343 A HN 0.589 nan 8.150 nan 0.000 0.445 344 A N -1.463 121.413 122.820 0.094 0.000 1.969 344 A HA 0.004 4.324 4.320 0.000 0.000 0.218 344 A C 2.044 179.704 177.584 0.128 0.000 1.169 344 A CA 1.400 53.489 52.037 0.087 0.000 0.635 344 A CB -0.645 18.403 19.000 0.079 0.000 0.810 344 A HN 0.754 nan 8.150 nan 0.000 0.445 345 F N 0.424 120.397 119.950 0.040 0.000 2.163 345 F HA -0.065 4.463 4.527 0.001 0.000 0.297 345 F C 1.778 177.623 175.800 0.075 0.000 1.094 345 F CA 1.479 59.518 58.000 0.065 0.000 1.290 345 F CB -0.108 38.944 39.000 0.087 0.000 1.017 345 F HN 0.123 nan 8.300 nan 0.000 0.483 346 L N 0.412 121.557 121.223 -0.130 0.000 2.141 346 L HA -0.126 4.214 4.340 0.000 0.000 0.209 346 L C 2.509 179.275 176.870 -0.172 0.000 1.094 346 L CA 0.976 55.678 54.840 -0.229 0.000 0.763 346 L CB -0.984 41.059 42.059 -0.026 0.000 0.908 346 L HN 0.257 nan 8.230 nan 0.000 0.437 347 A N -1.025 121.745 122.820 -0.083 0.000 2.259 347 A HA -0.019 4.301 4.320 0.000 0.000 0.208 347 A C 0.997 178.542 177.584 -0.066 0.000 1.201 347 A CA -0.052 51.952 52.037 -0.054 0.000 0.824 347 A CB -0.331 18.661 19.000 -0.014 0.000 0.838 347 A HN 0.542 nan 8.150 nan 0.000 0.485 348 Q N -1.508 118.219 119.800 -0.123 0.000 2.475 348 Q HA -0.284 4.056 4.340 0.000 0.000 0.280 348 Q C 0.666 176.657 176.000 -0.016 0.000 1.234 348 Q CA 1.138 56.884 55.803 -0.096 0.000 0.873 348 Q CB -1.712 26.973 28.738 -0.087 0.000 1.256 348 Q HN 0.881 nan 8.270 nan 0.000 0.475 349 Q N -0.375 119.434 119.800 0.015 0.000 2.391 349 Q HA 0.213 4.553 4.340 0.000 0.000 0.211 349 Q C 1.092 177.130 176.000 0.064 0.000 0.908 349 Q CA 1.053 56.877 55.803 0.034 0.000 0.920 349 Q CB 0.535 29.293 28.738 0.033 0.000 1.056 349 Q HN 0.668 nan 8.270 nan 0.000 0.523 350 I N -3.231 117.407 120.570 0.114 0.000 3.191 350 I HA 0.506 4.676 4.170 0.000 0.000 0.313 350 I C -1.018 175.257 176.117 0.264 0.000 1.193 350 I CA -1.555 59.832 61.300 0.144 0.000 0.968 350 I CB 2.029 40.100 38.000 0.119 0.000 1.262 350 I HN -0.250 nan 8.210 nan 0.000 0.456 351 R N 0.867 121.495 120.500 0.213 0.000 2.560 351 R HA 0.304 4.644 4.340 0.000 0.000 0.270 351 R C 0.451 176.874 176.300 0.205 0.000 1.074 351 R CA -0.409 55.855 56.100 0.273 0.000 1.140 351 R CB 0.857 31.245 30.300 0.145 0.000 1.073 351 R HN 0.719 nan 8.270 nan 0.000 0.527 352 F N 1.549 121.478 119.950 -0.035 0.000 2.120 352 F HA -0.280 4.248 4.527 0.001 0.000 0.300 352 F C 2.111 177.720 175.800 -0.318 0.000 1.095 352 F CA 2.270 59.896 58.000 -0.624 0.000 1.249 352 F CB -0.086 38.637 39.000 -0.461 0.000 0.995 352 F HN 0.609 nan 8.300 nan 0.000 0.480 353 T N -3.096 111.365 114.554 -0.155 0.000 3.072 353 T HA -0.092 4.258 4.350 0.000 0.000 0.266 353 T C 1.357 175.948 174.700 -0.181 0.000 1.127 353 T CA 0.988 62.971 62.100 -0.195 0.000 1.107 353 T CB -0.461 68.387 68.868 -0.034 0.000 0.910 353 T HN 0.255 nan 8.240 nan 0.000 0.513 354 D N 1.109 121.427 120.400 -0.136 0.000 2.277 354 D HA 0.152 4.792 4.640 0.000 0.000 0.208 354 D C 1.921 178.151 176.300 -0.118 0.000 0.962 354 D CA 0.279 54.230 54.000 -0.082 0.000 0.865 354 D CB -0.112 40.682 40.800 -0.011 0.000 0.939 354 D HN 0.446 nan 8.370 nan 0.000 0.510 355 I N 1.361 121.800 120.570 -0.219 0.000 2.099 355 I HA -0.289 3.881 4.170 0.000 0.000 0.239 355 I C 2.536 178.552 176.117 -0.167 0.000 1.066 355 I CA 1.312 62.487 61.300 -0.208 0.000 1.324 355 I CB -0.290 37.495 38.000 -0.358 0.000 1.037 355 I HN -0.063 nan 8.210 nan 0.000 0.401 356 A N 0.601 123.296 122.820 -0.210 0.000 1.902 356 A HA -0.130 4.190 4.320 0.000 0.000 0.217 356 A C 2.524 180.052 177.584 -0.094 0.000 1.181 356 A CA 1.846 53.800 52.037 -0.139 0.000 0.623 356 A CB -0.866 18.048 19.000 -0.142 0.000 0.818 356 A HN 0.460 nan 8.150 nan 0.000 0.443 357 A N -0.694 122.072 122.820 -0.091 0.000 1.877 357 A HA -0.010 4.310 4.320 0.000 0.000 0.216 357 A C 2.000 179.556 177.584 -0.046 0.000 1.186 357 A CA 1.733 53.735 52.037 -0.059 0.000 0.620 357 A CB -0.542 18.427 19.000 -0.051 0.000 0.822 357 A HN 0.394 nan 8.150 nan 0.000 0.443 358 L N 0.418 121.613 121.223 -0.047 0.000 2.156 358 L HA -0.091 4.249 4.340 0.000 0.000 0.208 358 L C 2.000 178.852 176.870 -0.030 0.000 1.095 358 L CA 1.391 56.212 54.840 -0.031 0.000 0.770 358 L CB -1.004 41.042 42.059 -0.022 0.000 0.914 358 L HN 0.337 nan 8.230 nan 0.000 0.439 359 N N -0.570 118.106 118.700 -0.041 0.000 2.120 359 N HA -0.178 4.563 4.740 0.000 0.000 0.188 359 N C 1.816 177.309 175.510 -0.029 0.000 1.024 359 N CA 1.125 54.155 53.050 -0.034 0.000 0.852 359 N CB -0.384 38.077 38.487 -0.042 0.000 1.003 359 N HN 0.216 nan 8.380 nan 0.000 0.424 360 L N 0.636 121.838 121.223 -0.035 0.000 2.056 360 L HA -0.004 4.337 4.340 0.000 0.000 0.207 360 L C 2.314 179.170 176.870 -0.023 0.000 1.078 360 L CA 1.547 56.369 54.840 -0.031 0.000 0.749 360 L CB -1.121 40.917 42.059 -0.035 0.000 0.901 360 L HN 0.051 nan 8.230 nan 0.000 0.433 361 S N -1.192 114.495 115.700 -0.022 0.000 2.370 361 S HA -0.170 4.300 4.470 0.000 0.000 0.226 361 S C 1.966 176.559 174.600 -0.013 0.000 1.033 361 S CA 1.652 59.843 58.200 -0.016 0.000 1.011 361 S CB -0.465 62.726 63.200 -0.015 0.000 0.852 361 S HN 0.336 nan 8.310 nan 0.000 0.457 362 V N 1.580 121.486 119.914 -0.013 0.000 2.343 362 V HA -0.117 4.003 4.120 0.000 0.000 0.247 362 V C 2.428 178.515 176.094 -0.010 0.000 1.051 362 V CA 1.557 63.851 62.300 -0.010 0.000 1.036 362 V CB -0.678 31.139 31.823 -0.009 0.000 0.654 362 V HN 0.383 nan 8.190 nan 0.000 0.451 363 L N -0.024 121.191 121.223 -0.012 0.000 2.131 363 L HA -0.137 4.203 4.340 0.000 0.000 0.210 363 L C 2.331 179.194 176.870 -0.011 0.000 1.092 363 L CA 1.703 56.536 54.840 -0.011 0.000 0.759 363 L CB -0.836 41.215 42.059 -0.013 0.000 0.903 363 L HN 0.409 nan 8.230 nan 0.000 0.435 364 E N -0.828 119.365 120.200 -0.012 0.000 2.516 364 E HA -0.076 4.274 4.350 0.000 0.000 0.199 364 E C 0.411 177.006 176.600 -0.009 0.000 1.069 364 E CA 0.380 56.773 56.400 -0.011 0.000 0.876 364 E CB 0.160 29.853 29.700 -0.012 0.000 0.843 364 E HN 0.467 nan 8.360 nan 0.000 0.530 370 E N 2.461 122.649 120.200 -0.019 0.000 2.417 370 E HA 0.112 4.462 4.350 0.000 0.000 0.261 370 E C -2.244 174.338 176.600 -0.031 0.000 1.000 370 E CA -1.067 55.319 56.400 -0.025 0.000 0.919 370 E CB 0.523 30.212 29.700 -0.019 0.000 0.955 370 E HN 0.085 nan 8.360 nan 0.000 0.455 371 P HA 0.022 nan 4.420 nan 0.000 0.268 371 P C -0.542 176.729 177.300 -0.048 0.000 1.205 371 P CA 0.019 63.090 63.100 -0.048 0.000 0.771 371 P CB 0.769 32.429 31.700 -0.067 0.000 0.858 372 Q N 1.034 120.811 119.800 -0.038 0.000 2.246 372 Q HA 0.185 4.525 4.340 0.000 0.000 0.222 372 Q C -0.344 175.638 176.000 -0.029 0.000 0.851 372 Q CA 0.303 56.087 55.803 -0.032 0.000 0.945 372 Q CB 0.167 28.893 28.738 -0.021 0.000 1.122 372 Q HN 0.684 nan 8.270 nan 0.000 0.508 373 C N -5.202 114.078 119.300 -0.032 0.000 3.306 373 C HA 0.466 4.926 4.460 0.000 0.000 0.335 373 C C 1.587 176.561 174.990 -0.026 0.000 1.382 373 C CA -0.902 58.104 59.018 -0.020 0.000 1.254 373 C CB 0.404 28.137 27.740 -0.011 0.000 1.555 373 C HN -0.100 nan 8.230 nan 0.000 0.463 374 V N 1.306 121.218 119.914 -0.004 0.000 2.453 374 V HA -0.203 3.917 4.120 0.000 0.000 0.252 374 V C 2.249 178.332 176.094 -0.019 0.000 1.068 374 V CA 2.704 64.999 62.300 -0.009 0.000 1.070 374 V CB -0.574 31.272 31.823 0.038 0.000 0.664 374 V HN 0.961 nan 8.190 nan 0.000 0.461 375 D N -0.202 120.190 120.400 -0.013 0.000 2.144 375 D HA -0.152 4.488 4.640 0.000 0.000 0.199 375 D C 1.894 178.181 176.300 -0.021 0.000 0.984 375 D CA 1.393 55.385 54.000 -0.014 0.000 0.834 375 D CB -0.121 40.673 40.800 -0.010 0.000 0.955 375 D HN 0.478 nan 8.370 nan 0.000 0.465 376 D N 0.292 120.676 120.400 -0.026 0.000 2.117 376 D HA -0.101 4.539 4.640 0.000 0.000 0.198 376 D C 2.365 178.643 176.300 -0.037 0.000 0.982 376 D CA 0.381 54.364 54.000 -0.029 0.000 0.828 376 D CB -0.252 40.529 40.800 -0.031 0.000 0.967 376 D HN 0.079 nan 8.370 nan 0.000 0.464 377 V N 1.602 121.485 119.914 -0.051 0.000 2.255 377 V HA -0.246 3.874 4.120 0.000 0.000 0.247 377 V C 2.740 178.805 176.094 -0.048 0.000 1.051 377 V CA 1.273 63.535 62.300 -0.064 0.000 1.018 377 V CB -0.585 31.178 31.823 -0.100 0.000 0.641 377 V HN 0.204 nan 8.190 nan 0.000 0.445 378 L N -0.103 121.096 121.223 -0.039 0.000 2.079 378 L HA -0.217 4.123 4.340 0.000 0.000 0.210 378 L C 2.711 179.568 176.870 -0.022 0.000 1.081 378 L CA 1.946 56.770 54.840 -0.027 0.000 0.752 378 L CB -0.719 41.329 42.059 -0.019 0.000 0.896 378 L HN 0.408 nan 8.230 nan 0.000 0.433 379 S N -0.462 115.225 115.700 -0.021 0.000 2.368 379 S HA -0.134 4.336 4.470 0.000 0.000 0.225 379 S C 1.949 176.539 174.600 -0.017 0.000 1.030 379 S CA 1.225 59.414 58.200 -0.017 0.000 0.999 379 S CB -0.078 63.112 63.200 -0.016 0.000 0.844 379 S HN 0.189 nan 8.310 nan 0.000 0.459 380 V N 2.330 122.231 119.914 -0.022 0.000 2.358 380 V HA -0.144 3.976 4.120 0.000 0.000 0.246 380 V C 2.444 178.527 176.094 -0.018 0.000 1.047 380 V CA 2.143 64.430 62.300 -0.021 0.000 1.035 380 V CB -0.752 31.054 31.823 -0.027 0.000 0.658 380 V HN 0.628 nan 8.190 nan 0.000 0.452 381 D N 0.497 120.884 120.400 -0.021 0.000 2.092 381 D HA -0.218 4.423 4.640 0.000 0.000 0.193 381 D C 2.162 178.456 176.300 -0.011 0.000 0.994 381 D CA 1.904 55.894 54.000 -0.017 0.000 0.828 381 D CB 0.168 40.956 40.800 -0.021 0.000 0.963 381 D HN 0.392 nan 8.370 nan 0.000 0.450 382 A N 0.966 123.780 122.820 -0.011 0.000 1.908 382 A HA -0.237 4.084 4.320 0.000 0.000 0.218 382 A C 2.077 179.658 177.584 -0.006 0.000 1.181 382 A CA 1.865 53.898 52.037 -0.007 0.000 0.627 382 A CB -1.001 17.994 19.000 -0.007 0.000 0.818 382 A HN 0.509 nan 8.150 nan 0.000 0.445 383 N N -0.298 118.397 118.700 -0.008 0.000 2.106 383 N HA -0.094 4.646 4.740 0.000 0.000 0.188 383 N C 1.948 177.455 175.510 -0.006 0.000 1.029 383 N CA 1.094 54.140 53.050 -0.007 0.000 0.848 383 N CB -0.234 38.248 38.487 -0.008 0.000 1.007 383 N HN 0.384 nan 8.380 nan 0.000 0.423 384 A N 1.330 124.146 122.820 -0.007 0.000 1.933 384 A HA -0.126 4.194 4.320 0.000 0.000 0.218 384 A C 2.193 179.776 177.584 -0.002 0.000 1.175 384 A CA 1.040 53.074 52.037 -0.005 0.000 0.628 384 A CB -0.485 18.512 19.000 -0.006 0.000 0.814 384 A HN 0.349 nan 8.150 nan 0.000 0.444 385 R N -0.653 119.847 120.500 -0.001 0.000 2.081 385 R HA -0.098 4.242 4.340 0.000 0.000 0.235 385 R C 2.113 178.415 176.300 0.003 0.000 1.131 385 R CA 1.308 57.410 56.100 0.002 0.000 0.960 385 R CB -0.238 30.064 30.300 0.003 0.000 0.856 385 R HN 0.457 nan 8.270 nan 0.000 0.436 386 E N 0.386 120.586 120.200 0.001 0.000 2.051 386 E HA -0.139 4.212 4.350 0.000 0.000 0.192 386 E C 2.178 178.778 176.600 0.001 0.000 0.991 386 E CA 1.108 57.509 56.400 0.001 0.000 0.799 386 E CB -0.279 29.421 29.700 -0.000 0.000 0.748 386 E HN 0.105 nan 8.360 nan 0.000 0.449 387 V N 1.699 121.613 119.914 -0.000 0.000 2.332 387 V HA -0.290 3.830 4.120 0.000 0.000 0.248 387 V C 2.465 178.559 176.094 0.000 0.000 1.055 387 V CA 1.954 64.253 62.300 -0.001 0.000 1.038 387 V CB -0.971 30.851 31.823 -0.003 0.000 0.651 387 V HN 0.256 nan 8.190 nan 0.000 0.450 388 A N 0.025 122.845 122.820 0.001 0.000 1.877 388 A HA -0.217 4.103 4.320 0.000 0.000 0.216 388 A C 2.382 179.970 177.584 0.007 0.000 1.186 388 A CA 1.806 53.845 52.037 0.003 0.000 0.620 388 A CB -0.505 18.498 19.000 0.004 0.000 0.822 388 A HN 0.516 nan 8.150 nan 0.000 0.443 389 R N -0.252 120.253 120.500 0.008 0.000 2.096 389 R HA -0.116 4.224 4.340 0.000 0.000 0.235 389 R C 2.177 178.482 176.300 0.009 0.000 1.127 389 R CA 1.604 57.710 56.100 0.010 0.000 0.968 389 R CB -0.276 30.029 30.300 0.009 0.000 0.861 389 R HN 0.515 nan 8.270 nan 0.000 0.440 390 K N 0.415 120.819 120.400 0.006 0.000 2.025 390 K HA -0.107 4.213 4.320 0.000 0.000 0.207 390 K C 2.022 178.625 176.600 0.005 0.000 1.049 390 K CA 0.972 57.262 56.287 0.005 0.000 0.933 390 K CB 0.051 32.553 32.500 0.003 0.000 0.714 390 K HN 0.116 nan 8.250 nan 0.000 0.438 391 E N 0.895 121.098 120.200 0.004 0.000 2.085 391 E HA -0.128 4.223 4.350 0.000 0.000 0.194 391 E C 1.271 177.876 176.600 0.008 0.000 0.994 391 E CA 0.660 57.062 56.400 0.004 0.000 0.801 391 E CB -0.421 29.280 29.700 0.001 0.000 0.743 391 E HN 0.009 nan 8.360 nan 0.000 0.453 395 L N 1.853 123.083 121.223 0.011 0.000 2.068 395 L HA 0.278 4.618 4.340 0.000 0.000 0.204 395 L C 2.212 179.092 176.870 0.016 0.000 1.076 395 L CA 2.554 57.402 54.840 0.013 0.000 0.753 395 L CB -0.827 41.242 42.059 0.016 0.000 0.910 395 L HN 0.431 nan 8.230 nan 0.000 0.439 396 A N -0.521 122.309 122.820 0.018 0.000 2.067 396 A HA -0.029 4.291 4.320 0.000 0.000 0.219 396 A C 1.460 179.051 177.584 0.013 0.000 1.158 396 A CA 0.961 53.008 52.037 0.018 0.000 0.661 396 A CB -0.426 18.585 19.000 0.018 0.000 0.801 396 A HN 0.627 nan 8.150 nan 0.000 0.452 397 S N 0.000 115.706 115.700 0.010 0.000 2.498 397 S HA 0.000 4.470 4.470 0.000 0.000 0.327 397 S CA 0.000 58.205 58.200 0.008 0.000 1.107 397 S CB 0.000 63.204 63.200 0.007 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517