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 2jd2_1_B DATA FIRST_RESID 11 DATA SEQUENCE GRLRVVVLGS TGSIGTQALQ VIADNPDRFE VVGLAAGGAH LDTLLRQRAQ DATA SEQUENCE TGVTNIAVAD EHAAQRVGDI PYHGSDAATR LVEQTEADVV LNALVGALGL DATA SEQUENCE RPTLAALKTG ARLALANKES LVAGGSLVLR AARPGQIVPV DSEHSALAQC DATA SEQUENCE LRGGTPDEVA KLVLTASGGP FRGWSAADLE HVTPEQAGAH PTWSMGPMNT DATA SEQUENCE LNSASLVNKG LEVIETHLLF GIPYDRIDVV VHPQSIIHSM VTFIDGSTIA DATA SEQUENCE QASPPDMKLP ISLALGWPRR VSGAAAACDF HTASSWEFEP LDTDVFPAVE DATA SEQUENCE LARQAGVAGG CMTAVYNAAN EEAAAAFLAG RIGFPAIVGI IADVLHAADQ DATA SEQUENCE WAVEPATVDD VLDAQRWARE RAQRAVSGM 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 11 G C 0.000 174.860 174.900 -0.066 0.000 0.946 11 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 12 R N -0.167 120.305 120.500 -0.046 0.000 2.346 12 R HA 0.655 4.996 4.340 0.002 0.000 0.311 12 R C -0.375 175.926 176.300 0.001 0.000 0.983 12 R CA -0.567 55.503 56.100 -0.051 0.000 0.880 12 R CB 0.949 31.236 30.300 -0.022 0.000 1.100 12 R HN 0.376 nan 8.270 nan 0.000 0.453 13 L N 4.988 126.230 121.223 0.032 0.000 2.319 13 L HA 0.377 4.718 4.340 0.002 0.000 0.280 13 L C 0.294 177.259 176.870 0.159 0.000 1.099 13 L CA -0.290 54.628 54.840 0.130 0.000 0.828 13 L CB 1.047 43.254 42.059 0.247 0.000 1.150 13 L HN 0.501 nan 8.230 nan 0.000 0.442 14 R N 2.861 123.424 120.500 0.105 0.000 2.267 14 R HA 0.397 4.738 4.340 0.002 0.000 0.319 14 R C -0.945 175.404 176.300 0.082 0.000 1.067 14 R CA -0.376 55.776 56.100 0.086 0.000 0.936 14 R CB 0.939 31.273 30.300 0.055 0.000 1.006 14 R HN 0.322 nan 8.270 nan 0.000 0.452 15 V N 4.216 124.174 119.914 0.074 0.000 2.495 15 V HA 0.279 4.400 4.120 0.002 0.000 0.298 15 V C -0.096 176.005 176.094 0.012 0.000 1.031 15 V CA -0.926 61.396 62.300 0.036 0.000 0.871 15 V CB 2.026 33.853 31.823 0.006 0.000 0.988 15 V HN 0.431 nan 8.190 nan 0.000 0.432 16 V N 5.434 125.346 119.914 -0.004 0.000 2.370 16 V HA 0.324 4.445 4.120 0.002 0.000 0.279 16 V C 0.007 176.084 176.094 -0.027 0.000 1.029 16 V CA -0.501 61.790 62.300 -0.015 0.000 0.870 16 V CB 1.710 33.517 31.823 -0.026 0.000 0.984 16 V HN 0.640 nan 8.190 nan 0.000 0.451 17 V N 7.259 127.158 119.914 -0.025 0.000 2.334 17 V HA 0.344 4.465 4.120 0.002 0.000 0.267 17 V C 0.053 176.130 176.094 -0.027 0.000 1.040 17 V CA -0.314 61.966 62.300 -0.033 0.000 0.866 17 V CB 0.842 32.645 31.823 -0.032 0.000 1.019 17 V HN 0.612 nan 8.190 nan 0.000 0.468 18 L N 4.527 125.729 121.223 -0.034 0.000 2.265 18 L HA 0.690 5.031 4.340 0.002 0.000 0.288 18 L C 1.064 177.917 176.870 -0.027 0.000 1.058 18 L CA -0.148 54.674 54.840 -0.030 0.000 0.809 18 L CB 1.061 43.098 42.059 -0.036 0.000 1.179 18 L HN 0.872 nan 8.230 nan 0.000 0.429 19 G N 1.712 110.501 108.800 -0.017 0.000 2.414 19 G HA2 -0.253 3.708 3.960 0.002 0.000 0.256 19 G HA3 -0.253 3.708 3.960 0.002 0.000 0.256 19 G C 0.687 175.573 174.900 -0.024 0.000 1.128 19 G CA 0.252 45.342 45.100 -0.017 0.000 0.944 19 G HN 0.795 nan 8.290 nan 0.000 0.500 20 S N -1.278 114.415 115.700 -0.011 0.000 2.522 20 S HA 0.013 4.484 4.470 0.002 0.000 0.227 20 S C 2.100 176.688 174.600 -0.021 0.000 0.986 20 S CA 1.834 60.025 58.200 -0.014 0.000 0.929 20 S CB -0.088 63.113 63.200 0.002 0.000 0.769 20 S HN 1.539 nan 8.310 nan 0.000 0.529 21 T N -2.148 112.391 114.554 -0.025 0.000 3.040 21 T HA 0.439 4.790 4.350 0.002 0.000 0.250 21 T C 0.965 175.573 174.700 -0.154 0.000 1.058 21 T CA 0.130 62.195 62.100 -0.058 0.000 0.988 21 T CB -0.006 68.858 68.868 -0.006 0.000 0.993 21 T HN 0.394 nan 8.240 nan 0.000 0.519 22 G N 0.512 109.235 108.800 -0.129 0.000 2.543 22 G HA2 0.400 4.361 3.960 0.002 0.000 0.290 22 G HA3 0.400 4.361 3.960 0.002 0.000 0.290 22 G C 0.944 175.735 174.900 -0.183 0.000 1.310 22 G CA -0.000 44.993 45.100 -0.177 0.000 1.025 22 G HN 0.142 nan 8.290 nan 0.000 0.502 23 S N -1.141 114.429 115.700 -0.217 0.000 2.353 23 S HA -0.149 4.322 4.470 0.002 0.000 0.222 23 S C 2.366 176.894 174.600 -0.120 0.000 1.035 23 S CA 1.110 59.190 58.200 -0.201 0.000 1.025 23 S CB -0.343 62.726 63.200 -0.220 0.000 0.902 23 S HN 0.373 nan 8.310 nan 0.000 0.440 24 I N 1.701 122.210 120.570 -0.102 0.000 2.142 24 I HA -0.071 4.100 4.170 0.002 0.000 0.240 24 I C 2.807 178.881 176.117 -0.071 0.000 1.078 24 I CA 1.580 62.833 61.300 -0.078 0.000 1.343 24 I CB -2.182 35.776 38.000 -0.070 0.000 1.046 24 I HN 0.456 nan 8.210 nan 0.000 0.405 25 G N 0.958 109.716 108.800 -0.070 0.000 2.476 25 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 25 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 25 G C 1.699 176.569 174.900 -0.050 0.000 1.164 25 G CA 1.941 47.005 45.100 -0.059 0.000 0.768 25 G HN 0.499 nan 8.290 nan 0.000 0.560 26 T N -1.670 112.854 114.554 -0.049 0.000 2.857 26 T HA -0.029 4.322 4.350 0.002 0.000 0.266 26 T C 2.247 176.937 174.700 -0.016 0.000 1.048 26 T CA 1.471 63.558 62.100 -0.023 0.000 1.139 26 T CB -0.266 68.597 68.868 -0.009 0.000 0.874 26 T HN 0.395 nan 8.240 nan 0.000 0.455 27 Q N 0.908 120.691 119.800 -0.029 0.000 2.119 27 Q HA 0.112 4.453 4.340 0.002 0.000 0.201 27 Q C 2.802 178.779 176.000 -0.038 0.000 0.972 27 Q CA 1.337 57.126 55.803 -0.024 0.000 0.847 27 Q CB -0.422 28.297 28.738 -0.031 0.000 0.903 27 Q HN 0.726 nan 8.270 nan 0.000 0.433 28 A N 0.910 123.694 122.820 -0.060 0.000 1.902 28 A HA -0.163 4.158 4.320 0.002 0.000 0.217 28 A C 2.054 179.587 177.584 -0.085 0.000 1.181 28 A CA 1.057 53.037 52.037 -0.095 0.000 0.623 28 A CB -0.704 18.230 19.000 -0.111 0.000 0.818 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 L N -0.783 120.410 121.223 -0.050 0.000 2.079 29 L HA -0.288 4.053 4.340 0.002 0.000 0.210 29 L C 2.890 179.759 176.870 -0.002 0.000 1.081 29 L CA 1.662 56.489 54.840 -0.023 0.000 0.752 29 L CB -0.579 41.476 42.059 -0.007 0.000 0.896 29 L HN 0.510 nan 8.230 nan 0.000 0.433 30 Q N -0.774 119.027 119.800 0.000 0.000 2.079 30 Q HA -0.162 4.179 4.340 0.002 0.000 0.200 30 Q C 2.393 178.409 176.000 0.025 0.000 0.974 30 Q CA 1.388 57.201 55.803 0.017 0.000 0.840 30 Q CB -0.157 28.593 28.738 0.019 0.000 0.898 30 Q HN 0.350 nan 8.270 nan 0.000 0.430 31 V N 1.270 121.188 119.914 0.006 0.000 2.287 31 V HA -0.292 3.829 4.120 0.002 0.000 0.248 31 V C 2.166 178.310 176.094 0.083 0.000 1.053 31 V CA 1.743 64.060 62.300 0.027 0.000 1.027 31 V CB -0.501 31.301 31.823 -0.035 0.000 0.646 31 V HN 0.354 nan 8.190 nan 0.000 0.447 32 I N 0.405 120.990 120.570 0.024 0.000 2.208 32 I HA -0.263 3.908 4.170 0.002 0.000 0.245 32 I C 2.643 178.843 176.117 0.139 0.000 1.097 32 I CA 1.578 62.949 61.300 0.119 0.000 1.363 32 I CB -0.601 37.412 38.000 0.023 0.000 1.051 32 I HN 0.299 nan 8.210 nan 0.000 0.413 33 A N 0.316 123.184 122.820 0.079 0.000 1.933 33 A HA -0.216 4.105 4.320 0.002 0.000 0.218 33 A C 1.810 179.436 177.584 0.071 0.000 1.175 33 A CA 1.949 54.026 52.037 0.067 0.000 0.628 33 A CB -0.483 18.544 19.000 0.045 0.000 0.814 33 A HN 0.362 nan 8.150 nan 0.000 0.444 34 D N 0.041 120.488 120.400 0.079 0.000 2.347 34 D HA -0.003 4.637 4.640 0.002 0.000 0.215 34 D C -0.013 176.339 176.300 0.086 0.000 0.976 34 D CA 0.526 54.569 54.000 0.073 0.000 0.884 34 D CB -0.080 40.760 40.800 0.067 0.000 0.915 34 D HN 0.394 nan 8.370 nan 0.000 0.526 35 N N 0.857 119.635 118.700 0.131 0.000 2.723 35 N HA 0.099 4.840 4.740 0.002 0.000 0.290 35 N C -2.108 173.453 175.510 0.086 0.000 1.882 35 N CA -0.828 52.290 53.050 0.114 0.000 0.851 35 N CB 2.025 40.619 38.487 0.178 0.000 1.234 35 N HN 0.058 nan 8.380 nan 0.000 0.491 36 P HA -0.094 nan 4.420 nan 0.000 0.226 36 P C 0.839 178.134 177.300 -0.008 0.000 1.153 36 P CA 0.997 64.124 63.100 0.044 0.000 0.777 36 P CB 0.302 32.026 31.700 0.038 0.000 0.794 37 D N -0.149 120.227 120.400 -0.041 0.000 2.178 37 D HA -0.161 4.480 4.640 0.002 0.000 0.202 37 D C 1.746 177.950 176.300 -0.161 0.000 0.974 37 D CA 0.984 54.937 54.000 -0.078 0.000 0.841 37 D CB -0.379 40.378 40.800 -0.072 0.000 0.953 37 D HN 0.126 nan 8.370 nan 0.000 0.478 38 R N -0.625 119.704 120.500 -0.284 0.000 2.175 38 R HA 0.253 4.594 4.340 0.002 0.000 0.202 38 R C 0.223 176.089 176.300 -0.723 0.000 1.018 38 R CA 0.244 55.955 56.100 -0.649 0.000 1.029 38 R CB 0.294 29.921 30.300 -1.122 0.000 0.959 38 R HN 0.240 nan 8.270 nan 0.000 0.480 39 F N 0.697 120.656 119.950 0.016 0.000 2.588 39 F HA 0.298 4.825 4.527 0.001 0.000 0.310 39 F C -0.366 175.444 175.800 0.016 0.000 1.082 39 F CA -1.276 56.735 58.000 0.018 0.000 0.929 39 F CB 2.000 41.012 39.000 0.020 0.000 1.254 39 F HN -0.129 nan 8.300 nan 0.000 0.455 40 E N 0.413 120.739 120.200 0.211 0.000 2.272 40 E HA 0.665 5.016 4.350 0.002 0.000 0.269 40 E C -1.767 174.894 176.600 0.102 0.000 0.877 40 E CA -1.124 55.353 56.400 0.129 0.000 0.755 40 E CB 2.213 31.962 29.700 0.081 0.000 1.192 40 E HN 0.316 nan 8.360 nan 0.000 0.422 41 V N 3.090 123.048 119.914 0.074 0.000 2.555 41 V HA 0.101 4.222 4.120 0.002 0.000 0.286 41 V C 0.937 177.058 176.094 0.044 0.000 1.044 41 V CA -0.040 62.288 62.300 0.047 0.000 1.026 41 V CB 0.852 32.695 31.823 0.034 0.000 0.981 41 V HN 0.782 nan 8.190 nan 0.000 0.480 42 V N 1.024 120.961 119.914 0.038 0.000 3.432 42 V HA 0.733 4.854 4.120 0.002 0.000 0.298 42 V C 0.594 176.708 176.094 0.035 0.000 1.464 42 V CA 0.539 62.861 62.300 0.038 0.000 1.046 42 V CB 0.256 32.101 31.823 0.037 0.000 0.887 42 V HN 0.975 nan 8.190 nan 0.000 0.441 43 G N 0.443 109.259 108.800 0.026 0.000 2.732 43 G HA2 0.678 4.639 3.960 0.002 0.000 0.296 43 G HA3 0.678 4.639 3.960 0.002 0.000 0.296 43 G C -1.863 173.046 174.900 0.015 0.000 1.448 43 G CA -0.684 44.429 45.100 0.022 0.000 0.911 43 G HN 0.211 nan 8.290 nan 0.000 0.528 44 L N 0.751 121.989 121.223 0.025 0.000 2.436 44 L HA 0.817 5.158 4.340 0.002 0.000 0.268 44 L C 0.032 176.918 176.870 0.026 0.000 0.974 44 L CA -0.993 53.860 54.840 0.021 0.000 0.826 44 L CB 2.387 44.464 42.059 0.030 0.000 1.291 44 L HN 0.797 nan 8.230 nan 0.000 0.406 45 A N 2.317 125.145 122.820 0.013 0.000 2.371 45 A HA 0.987 5.308 4.320 0.002 0.000 0.311 45 A C -0.816 176.782 177.584 0.024 0.000 1.068 45 A CA -0.240 51.808 52.037 0.019 0.000 0.744 45 A CB 1.838 20.833 19.000 -0.007 0.000 1.239 45 A HN 0.812 nan 8.150 nan 0.000 0.435 46 A N 0.842 123.687 122.820 0.041 0.000 2.530 46 A HA 0.782 5.103 4.320 0.002 0.000 0.288 46 A C 0.945 178.561 177.584 0.054 0.000 1.172 46 A CA -0.023 52.044 52.037 0.049 0.000 0.733 46 A CB 0.657 19.696 19.000 0.065 0.000 1.320 46 A HN 1.670 nan 8.150 nan 0.000 0.419 47 G N -1.131 107.706 108.800 0.061 0.000 2.394 47 G HA2 0.372 4.333 3.960 0.002 0.000 0.215 47 G HA3 0.372 4.333 3.960 0.002 0.000 0.215 47 G C 1.148 176.078 174.900 0.051 0.000 1.165 47 G CA 1.478 46.609 45.100 0.052 0.000 0.784 47 G HN 2.336 nan 8.290 nan 0.000 0.535 48 G N -0.863 107.969 108.800 0.053 0.000 2.545 48 G HA2 0.072 4.032 3.960 0.002 0.000 0.195 48 G HA3 0.072 4.032 3.960 0.002 0.000 0.195 48 G C 1.461 176.357 174.900 -0.006 0.000 1.009 48 G CA 0.931 46.052 45.100 0.035 0.000 0.703 48 G HN 1.090 nan 8.290 nan 0.000 0.479 49 A N 0.103 122.892 122.820 -0.053 0.000 1.972 49 A HA 0.220 4.541 4.320 0.002 0.000 0.219 49 A C 1.282 178.627 177.584 -0.398 0.000 1.169 49 A CA 1.975 53.882 52.037 -0.218 0.000 0.635 49 A CB -0.409 18.427 19.000 -0.273 0.000 0.810 49 A HN 0.720 nan 8.150 nan 0.000 0.446 50 H N -1.312 117.778 119.070 0.033 0.000 2.474 50 H HA 0.342 4.899 4.556 0.002 0.000 0.250 50 H C 0.895 176.244 175.328 0.036 0.000 1.307 50 H CA -0.401 55.670 56.048 0.038 0.000 1.058 50 H CB 0.458 30.245 29.762 0.041 0.000 1.693 50 H HN 0.294 nan 8.280 nan 0.000 0.552 51 L N 0.325 121.594 121.223 0.078 0.000 2.042 51 L HA -0.177 4.164 4.340 0.002 0.000 0.210 51 L C 1.278 178.187 176.870 0.066 0.000 1.076 51 L CA 1.957 56.834 54.840 0.062 0.000 0.749 51 L CB -0.021 42.057 42.059 0.031 0.000 0.893 51 L HN 0.331 nan 8.230 nan 0.000 0.432 52 D N -1.026 119.415 120.400 0.068 0.000 2.117 52 D HA -0.163 4.478 4.640 0.002 0.000 0.197 52 D C 2.107 178.450 176.300 0.073 0.000 0.987 52 D CA 1.818 55.855 54.000 0.062 0.000 0.829 52 D CB -0.430 40.405 40.800 0.058 0.000 0.961 52 D HN 0.395 nan 8.370 nan 0.000 0.460 53 T N 1.274 115.890 114.554 0.103 0.000 2.684 53 T HA -0.157 4.194 4.350 0.002 0.000 0.267 53 T C 1.929 176.670 174.700 0.069 0.000 1.036 53 T CA 0.705 62.860 62.100 0.091 0.000 1.148 53 T CB -0.431 68.501 68.868 0.106 0.000 0.863 53 T HN 0.046 nan 8.240 nan 0.000 0.436 54 L N 1.029 122.297 121.223 0.075 0.000 2.042 54 L HA -0.016 4.325 4.340 0.002 0.000 0.210 54 L C 2.160 179.060 176.870 0.050 0.000 1.076 54 L CA 1.618 56.494 54.840 0.060 0.000 0.749 54 L CB -0.725 41.373 42.059 0.065 0.000 0.893 54 L HN 0.269 nan 8.230 nan 0.000 0.432 55 L N -1.126 120.126 121.223 0.047 0.000 2.093 55 L HA -0.180 4.161 4.340 0.002 0.000 0.208 55 L C 2.754 179.645 176.870 0.034 0.000 1.085 55 L CA 1.160 56.022 54.840 0.037 0.000 0.755 55 L CB -0.537 41.541 42.059 0.030 0.000 0.904 55 L HN 0.265 nan 8.230 nan 0.000 0.435 56 R N -0.182 120.341 120.500 0.038 0.000 2.075 56 R HA -0.162 4.179 4.340 0.002 0.000 0.232 56 R C 2.340 178.659 176.300 0.033 0.000 1.126 56 R CA 1.293 57.414 56.100 0.034 0.000 0.963 56 R CB -0.247 30.075 30.300 0.037 0.000 0.858 56 R HN 0.481 nan 8.270 nan 0.000 0.435 57 Q N 0.042 119.864 119.800 0.037 0.000 2.096 57 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 57 Q C 2.183 178.202 176.000 0.033 0.000 0.982 57 Q CA 1.526 57.349 55.803 0.034 0.000 0.850 57 Q CB -0.213 28.545 28.738 0.034 0.000 0.901 57 Q HN 0.259 nan 8.270 nan 0.000 0.422 58 R N 0.671 121.192 120.500 0.035 0.000 2.096 58 R HA -0.200 4.141 4.340 0.002 0.000 0.240 58 R C 2.172 178.490 176.300 0.029 0.000 1.139 58 R CA 1.536 57.656 56.100 0.034 0.000 0.952 58 R CB -0.346 29.975 30.300 0.035 0.000 0.854 58 R HN 0.255 nan 8.270 nan 0.000 0.436 59 A N 0.434 123.270 122.820 0.026 0.000 1.933 59 A HA -0.198 4.123 4.320 0.002 0.000 0.218 59 A C 2.063 179.660 177.584 0.022 0.000 1.175 59 A CA 1.570 53.621 52.037 0.022 0.000 0.628 59 A CB -0.400 18.612 19.000 0.020 0.000 0.814 59 A HN 0.558 nan 8.150 nan 0.000 0.444 60 Q N -0.859 118.956 119.800 0.024 0.000 2.137 60 Q HA -0.081 4.259 4.340 0.002 0.000 0.198 60 Q C 2.192 178.208 176.000 0.025 0.000 0.960 60 Q CA 1.826 57.644 55.803 0.024 0.000 0.847 60 Q CB -0.221 28.532 28.738 0.025 0.000 0.915 60 Q HN 0.851 nan 8.270 nan 0.000 0.448 61 T N -3.912 110.658 114.554 0.028 0.000 3.054 61 T HA 0.216 4.566 4.350 0.002 0.000 0.259 61 T C 1.552 176.270 174.700 0.029 0.000 1.092 61 T CA 0.506 62.624 62.100 0.030 0.000 1.121 61 T CB 0.316 69.203 68.868 0.032 0.000 0.912 61 T HN 0.423 nan 8.240 nan 0.000 0.489 62 G N 1.037 109.853 108.800 0.028 0.000 2.189 62 G HA2 -0.249 3.712 3.960 0.002 0.000 0.267 62 G HA3 -0.249 3.712 3.960 0.002 0.000 0.267 62 G C 0.136 175.055 174.900 0.030 0.000 0.975 62 G CA 0.101 45.217 45.100 0.027 0.000 0.644 62 G HN 0.722 nan 8.290 nan 0.000 0.537 63 V N 2.103 122.037 119.914 0.034 0.000 2.415 63 V HA 0.381 4.502 4.120 0.002 0.000 0.267 63 V C 1.751 177.871 176.094 0.044 0.000 1.042 63 V CA 1.107 63.431 62.300 0.039 0.000 1.000 63 V CB 0.839 32.687 31.823 0.040 0.000 1.015 63 V HN 0.653 nan 8.190 nan 0.000 0.478 64 T N 0.762 115.344 114.554 0.046 0.000 3.037 64 T HA 0.032 4.383 4.350 0.002 0.000 0.251 64 T C 0.946 175.688 174.700 0.070 0.000 1.079 64 T CA -0.022 62.107 62.100 0.048 0.000 1.067 64 T CB -0.254 68.635 68.868 0.036 0.000 0.948 64 T HN 0.434 nan 8.240 nan 0.000 0.496 65 N N 2.701 121.452 118.700 0.085 0.000 2.605 65 N HA 0.270 5.011 4.740 0.002 0.000 0.282 65 N C -0.431 175.164 175.510 0.142 0.000 1.206 65 N CA -0.566 52.566 53.050 0.136 0.000 1.074 65 N CB -0.680 37.880 38.487 0.121 0.000 1.434 65 N HN 0.740 nan 8.380 nan 0.000 0.506 66 I N -1.087 119.586 120.570 0.173 0.000 2.785 66 I HA 0.893 5.064 4.170 0.002 0.000 0.302 66 I C -0.956 175.290 176.117 0.215 0.000 1.069 66 I CA -1.396 59.992 61.300 0.147 0.000 1.045 66 I CB 2.325 40.383 38.000 0.097 0.000 1.236 66 I HN 0.200 nan 8.210 nan 0.000 0.429 67 A N 4.607 127.519 122.820 0.153 0.000 2.371 67 A HA 0.814 5.135 4.320 0.002 0.000 0.311 67 A C -1.161 176.494 177.584 0.118 0.000 1.068 67 A CA -0.623 51.513 52.037 0.165 0.000 0.744 67 A CB 1.844 20.894 19.000 0.082 0.000 1.239 67 A HN 0.586 nan 8.150 nan 0.000 0.435 68 V N 2.511 122.508 119.914 0.138 0.000 2.443 68 V HA 0.470 4.591 4.120 0.002 0.000 0.293 68 V C 1.141 177.304 176.094 0.114 0.000 1.021 68 V CA 0.185 62.552 62.300 0.110 0.000 0.848 68 V CB 1.045 32.931 31.823 0.105 0.000 0.998 68 V HN 1.234 nan 8.190 nan 0.000 0.424 69 A N 2.850 125.718 122.820 0.081 0.000 1.933 69 A HA -0.092 4.229 4.320 0.002 0.000 0.218 69 A C 1.180 178.810 177.584 0.078 0.000 1.175 69 A CA 1.198 53.277 52.037 0.069 0.000 0.628 69 A CB -0.126 18.901 19.000 0.045 0.000 0.814 69 A HN 0.792 nan 8.150 nan 0.000 0.444 70 D N -0.348 120.098 120.400 0.076 0.000 2.352 70 D HA 0.166 4.807 4.640 0.002 0.000 0.245 70 D C 0.834 177.196 176.300 0.102 0.000 1.224 70 D CA -0.010 54.038 54.000 0.080 0.000 0.879 70 D CB 1.067 41.907 40.800 0.067 0.000 1.057 70 D HN 0.317 nan 8.370 nan 0.000 0.491 71 E N 3.193 123.464 120.200 0.118 0.000 2.085 71 E HA -0.254 4.097 4.350 0.002 0.000 0.194 71 E C 1.607 178.265 176.600 0.096 0.000 0.994 71 E CA 1.417 57.893 56.400 0.126 0.000 0.801 71 E CB -0.123 29.660 29.700 0.138 0.000 0.743 71 E HN 0.599 nan 8.360 nan 0.000 0.453 72 H N -0.816 118.261 119.070 0.011 0.000 2.319 72 H HA -0.128 4.429 4.556 0.002 0.000 0.299 72 H C 1.829 177.149 175.328 -0.013 0.000 1.092 72 H CA 1.638 57.683 56.048 -0.004 0.000 1.302 72 H CB -0.021 29.740 29.762 -0.002 0.000 1.373 72 H HN 0.335 nan 8.280 nan 0.000 0.497 73 A N 0.946 123.816 122.820 0.083 0.000 1.933 73 A HA -0.094 4.227 4.320 0.002 0.000 0.218 73 A C 2.619 180.189 177.584 -0.022 0.000 1.175 73 A CA 1.528 53.577 52.037 0.020 0.000 0.628 73 A CB -0.885 18.139 19.000 0.040 0.000 0.814 73 A HN 0.532 nan 8.150 nan 0.000 0.444 74 A N -1.016 121.795 122.820 -0.015 0.000 2.070 74 A HA -0.168 4.153 4.320 0.002 0.000 0.220 74 A C 1.968 179.467 177.584 -0.141 0.000 1.159 74 A CA 1.558 53.555 52.037 -0.066 0.000 0.656 74 A CB -0.415 18.551 19.000 -0.057 0.000 0.800 74 A HN 0.506 nan 8.150 nan 0.000 0.453 75 Q N 0.044 119.758 119.800 -0.143 0.000 2.234 75 Q HA -0.150 4.191 4.340 0.002 0.000 0.206 75 Q C 1.816 177.737 176.000 -0.131 0.000 0.980 75 Q CA 1.297 57.002 55.803 -0.163 0.000 0.869 75 Q CB -0.397 28.215 28.738 -0.210 0.000 0.912 75 Q HN 0.740 nan 8.270 nan 0.000 0.436 76 R N 0.106 120.542 120.500 -0.108 0.000 2.316 76 R HA 0.065 4.406 4.340 0.002 0.000 0.202 76 R C 0.185 176.449 176.300 -0.060 0.000 1.029 76 R CA 0.231 56.285 56.100 -0.077 0.000 1.018 76 R CB 0.335 30.601 30.300 -0.056 0.000 0.888 76 R HN -0.034 nan 8.270 nan 0.000 0.471 77 V N -1.591 118.281 119.914 -0.070 0.000 2.841 77 V HA 0.377 4.498 4.120 0.002 0.000 0.310 77 V C 0.706 176.753 176.094 -0.078 0.000 1.090 77 V CA -0.819 61.448 62.300 -0.056 0.000 0.930 77 V CB 1.904 33.706 31.823 -0.036 0.000 1.014 77 V HN 0.149 nan 8.190 nan 0.000 0.425 78 G N 1.025 109.790 108.800 -0.058 0.000 3.126 78 G HA2 0.153 4.114 3.960 0.002 0.000 0.224 78 G HA3 0.153 4.114 3.960 0.002 0.000 0.224 78 G C 0.225 175.096 174.900 -0.049 0.000 1.142 78 G CA 0.588 45.651 45.100 -0.063 0.000 0.759 78 G HN 0.823 nan 8.290 nan 0.000 0.550 79 D N -0.003 120.376 120.400 -0.034 0.000 2.740 79 D HA 0.155 4.796 4.640 0.002 0.000 0.301 79 D C 0.102 176.404 176.300 0.003 0.000 1.408 79 D CA -0.633 53.358 54.000 -0.014 0.000 0.808 79 D CB -0.627 40.168 40.800 -0.009 0.000 1.128 79 D HN 0.180 nan 8.370 nan 0.000 0.465 80 I N 1.956 122.535 120.570 0.016 0.000 2.337 80 I HA 0.175 4.346 4.170 0.002 0.000 0.291 80 I C -1.067 175.105 176.117 0.093 0.000 1.046 80 I CA -1.793 59.549 61.300 0.071 0.000 1.324 80 I CB 1.542 39.602 38.000 0.100 0.000 1.409 80 I HN -0.195 nan 8.210 nan 0.000 0.494 81 P HA -0.142 nan 4.420 nan 0.000 0.218 81 P C -0.394 176.564 177.300 -0.569 0.000 1.149 81 P CA 1.448 64.368 63.100 -0.299 0.000 0.817 81 P CB 0.051 31.528 31.700 -0.371 0.000 0.785 82 Y N 0.593 120.924 120.300 0.052 0.000 2.326 82 Y HA 0.394 4.945 4.550 0.002 0.000 0.329 82 Y C 0.822 176.746 175.900 0.040 0.000 0.973 82 Y CA -0.960 57.125 58.100 -0.026 0.000 1.162 82 Y CB 1.240 39.690 38.460 -0.017 0.000 1.147 82 Y HN 0.059 nan 8.280 nan 0.000 0.456 83 H N 0.897 120.041 119.070 0.123 0.000 2.930 83 H HA 0.836 5.392 4.556 0.002 0.000 0.371 83 H C -0.009 175.361 175.328 0.070 0.000 1.169 83 H CA -1.098 54.999 56.048 0.080 0.000 1.157 83 H CB 1.944 31.732 29.762 0.043 0.000 1.789 83 H HN 0.905 nan 8.280 nan 0.000 0.547 84 G N 0.603 109.506 108.800 0.171 0.000 2.498 84 G HA2 -0.228 3.733 3.960 0.002 0.000 0.651 84 G HA3 -0.228 3.733 3.960 0.002 0.000 0.651 84 G C 0.765 175.703 174.900 0.063 0.000 1.284 84 G CA 0.319 45.481 45.100 0.104 0.000 0.950 84 G HN 1.103 nan 8.290 nan 0.000 0.511 85 S N -0.586 115.141 115.700 0.045 0.000 2.370 85 S HA -0.141 4.330 4.470 0.002 0.000 0.226 85 S C 1.548 176.159 174.600 0.019 0.000 1.033 85 S CA 2.351 60.569 58.200 0.030 0.000 1.011 85 S CB -0.252 62.962 63.200 0.022 0.000 0.852 85 S HN 1.335 nan 8.310 nan 0.000 0.457 86 D N 1.366 121.775 120.400 0.015 0.000 2.325 86 D HA 0.415 5.055 4.640 0.002 0.000 0.225 86 D C 1.582 177.882 176.300 -0.001 0.000 1.096 86 D CA 0.528 54.529 54.000 0.003 0.000 0.844 86 D CB -0.177 40.624 40.800 0.001 0.000 0.925 86 D HN 0.459 nan 8.370 nan 0.000 0.513 87 A N 1.386 124.219 122.820 0.022 0.000 1.892 87 A HA -0.092 4.229 4.320 0.002 0.000 0.218 87 A C 2.431 179.989 177.584 -0.044 0.000 1.188 87 A CA 2.441 54.505 52.037 0.044 0.000 0.631 87 A CB -0.970 18.090 19.000 0.100 0.000 0.822 87 A HN 0.384 nan 8.150 nan 0.000 0.447 88 A N -1.359 121.437 122.820 -0.041 0.000 1.902 88 A HA -0.069 4.252 4.320 0.002 0.000 0.217 88 A C 2.309 179.822 177.584 -0.117 0.000 1.181 88 A CA 2.308 54.299 52.037 -0.078 0.000 0.623 88 A CB -1.290 17.685 19.000 -0.041 0.000 0.818 88 A HN 0.461 nan 8.150 nan 0.000 0.443 89 T N -0.272 114.230 114.554 -0.087 0.000 2.652 89 T HA -0.168 4.183 4.350 0.002 0.000 0.267 89 T C 2.073 176.694 174.700 -0.131 0.000 1.039 89 T CA 1.648 63.696 62.100 -0.087 0.000 1.153 89 T CB -0.258 68.579 68.868 -0.051 0.000 0.863 89 T HN 0.507 nan 8.240 nan 0.000 0.428 90 R N 0.313 120.724 120.500 -0.147 0.000 2.105 90 R HA 0.011 4.351 4.340 0.002 0.000 0.239 90 R C 2.513 178.513 176.300 -0.501 0.000 1.135 90 R CA 1.045 57.030 56.100 -0.192 0.000 0.967 90 R CB -0.587 29.698 30.300 -0.025 0.000 0.861 90 R HN 0.334 nan 8.270 nan 0.000 0.442 91 L N 0.593 121.355 121.223 -0.769 0.000 2.017 91 L HA -0.181 4.160 4.340 0.002 0.000 0.208 91 L C 2.130 178.770 176.870 -0.382 0.000 1.073 91 L CA 1.281 55.585 54.840 -0.893 0.000 0.745 91 L CB -0.174 41.506 42.059 -0.631 0.000 0.894 91 L HN -0.038 nan 8.230 nan 0.000 0.432 92 V N 0.105 119.873 119.914 -0.243 0.000 2.287 92 V HA -0.321 3.800 4.120 0.002 0.000 0.248 92 V C 2.412 178.441 176.094 -0.108 0.000 1.053 92 V CA 2.263 64.481 62.300 -0.136 0.000 1.027 92 V CB -0.639 31.124 31.823 -0.100 0.000 0.646 92 V HN 0.514 nan 8.190 nan 0.000 0.447 93 E N -0.443 119.688 120.200 -0.115 0.000 2.153 93 E HA -0.240 4.111 4.350 0.002 0.000 0.194 93 E C 2.097 178.669 176.600 -0.047 0.000 0.988 93 E CA 1.196 57.556 56.400 -0.067 0.000 0.811 93 E CB -0.065 29.603 29.700 -0.053 0.000 0.746 93 E HN 0.674 nan 8.360 nan 0.000 0.466 94 Q N -0.386 119.373 119.800 -0.069 0.000 2.282 94 Q HA 0.096 4.437 4.340 0.002 0.000 0.206 94 Q C -0.359 175.647 176.000 0.009 0.000 0.878 94 Q CA 0.191 55.994 55.803 0.000 0.000 0.944 94 Q CB 1.319 30.110 28.738 0.090 0.000 1.100 94 Q HN -0.021 nan 8.270 nan 0.000 0.509 95 T N 1.279 115.815 114.554 -0.029 0.000 2.771 95 T HA 0.211 4.562 4.350 0.002 0.000 0.281 95 T C -0.446 174.253 174.700 -0.002 0.000 0.982 95 T CA -0.507 61.589 62.100 -0.007 0.000 0.978 95 T CB 1.499 70.352 68.868 -0.026 0.000 0.930 95 T HN 0.042 nan 8.240 nan 0.000 0.447 96 E N 1.883 122.091 120.200 0.013 0.000 2.299 96 E HA 0.480 4.830 4.350 0.002 0.000 0.272 96 E C -0.343 176.267 176.600 0.016 0.000 1.043 96 E CA -0.278 56.130 56.400 0.014 0.000 0.895 96 E CB 0.631 30.343 29.700 0.019 0.000 1.011 96 E HN 0.737 nan 8.360 nan 0.000 0.432 97 A N 3.492 126.321 122.820 0.015 0.000 2.609 97 A HA 0.295 4.616 4.320 0.002 0.000 0.291 97 A C -0.349 177.251 177.584 0.026 0.000 1.096 97 A CA -0.728 51.322 52.037 0.021 0.000 0.684 97 A CB 1.389 20.396 19.000 0.012 0.000 1.282 97 A HN 0.574 nan 8.150 nan 0.000 0.412 98 D N -0.540 119.885 120.400 0.041 0.000 2.324 98 D HA 0.201 4.842 4.640 0.002 0.000 0.212 98 D C 0.052 176.382 176.300 0.051 0.000 0.984 98 D CA 1.278 55.308 54.000 0.049 0.000 0.885 98 D CB 0.722 41.562 40.800 0.067 0.000 0.996 98 D HN 0.230 nan 8.370 nan 0.000 0.505 99 V N 1.608 121.551 119.914 0.049 0.000 2.638 99 V HA 0.300 4.421 4.120 0.002 0.000 0.306 99 V C -0.298 175.800 176.094 0.007 0.000 1.052 99 V CA -0.858 61.464 62.300 0.036 0.000 0.885 99 V CB 2.834 34.689 31.823 0.054 0.000 0.999 99 V HN -0.251 nan 8.190 nan 0.000 0.424 100 V N 5.522 125.430 119.914 -0.010 0.000 2.357 100 V HA 0.407 4.528 4.120 0.002 0.000 0.284 100 V C -0.284 175.787 176.094 -0.037 0.000 1.018 100 V CA -0.525 61.759 62.300 -0.026 0.000 0.841 100 V CB 1.551 33.355 31.823 -0.033 0.000 0.991 100 V HN 0.704 nan 8.190 nan 0.000 0.437 101 L N 5.300 126.495 121.223 -0.046 0.000 2.295 101 L HA 0.480 4.821 4.340 0.002 0.000 0.288 101 L C 0.191 177.030 176.870 -0.051 0.000 1.079 101 L CA 0.370 55.177 54.840 -0.056 0.000 0.830 101 L CB 0.512 42.528 42.059 -0.070 0.000 1.200 101 L HN 0.619 nan 8.230 nan 0.000 0.438 102 N N 4.441 123.110 118.700 -0.051 0.000 2.558 102 N HA 0.385 5.126 4.740 0.002 0.000 0.233 102 N C -0.069 175.414 175.510 -0.045 0.000 1.038 102 N CA 0.264 53.286 53.050 -0.047 0.000 0.934 102 N CB 1.242 39.701 38.487 -0.047 0.000 1.175 102 N HN 0.701 nan 8.380 nan 0.000 0.512 103 A N 4.456 127.250 122.820 -0.043 0.000 2.630 103 A HA 0.300 4.621 4.320 0.002 0.000 0.290 103 A C 0.475 178.037 177.584 -0.037 0.000 1.267 103 A CA -0.399 51.612 52.037 -0.043 0.000 0.950 103 A CB -0.195 18.774 19.000 -0.051 0.000 1.144 103 A HN 0.577 nan 8.150 nan 0.000 0.527 104 L N 0.059 121.264 121.223 -0.031 0.000 2.464 104 L HA 0.290 4.631 4.340 0.002 0.000 0.264 104 L C 0.509 177.366 176.870 -0.022 0.000 1.199 104 L CA -0.288 54.539 54.840 -0.023 0.000 0.818 104 L CB 1.246 43.293 42.059 -0.020 0.000 1.102 104 L HN 0.177 nan 8.230 nan 0.000 0.473 105 V N 1.835 121.740 119.914 -0.016 0.000 2.472 105 V HA 0.834 4.955 4.120 0.002 0.000 0.290 105 V C 0.533 176.620 176.094 -0.012 0.000 1.037 105 V CA 0.448 62.739 62.300 -0.015 0.000 0.908 105 V CB 0.607 32.421 31.823 -0.015 0.000 0.985 105 V HN 1.020 nan 8.190 nan 0.000 0.454 106 G N 5.036 113.829 108.800 -0.012 0.000 2.547 106 G HA2 -0.118 3.843 3.960 0.002 0.000 0.271 106 G HA3 -0.118 3.843 3.960 0.002 0.000 0.271 106 G C 1.049 175.941 174.900 -0.013 0.000 1.209 106 G CA 0.608 45.701 45.100 -0.011 0.000 0.959 106 G HN 2.194 nan 8.290 nan 0.000 0.563 107 A N -0.785 122.026 122.820 -0.014 0.000 1.978 107 A HA 0.116 4.437 4.320 0.002 0.000 0.220 107 A C 2.550 180.125 177.584 -0.015 0.000 1.170 107 A CA 3.322 55.350 52.037 -0.016 0.000 0.636 107 A CB -0.583 18.407 19.000 -0.017 0.000 0.810 107 A HN 1.880 nan 8.150 nan 0.000 0.448 108 L N -2.357 118.859 121.223 -0.012 0.000 2.552 108 L HA 0.324 4.665 4.340 0.002 0.000 0.227 108 L C 1.888 178.748 176.870 -0.016 0.000 1.146 108 L CA 1.341 56.175 54.840 -0.011 0.000 0.858 108 L CB -1.180 40.876 42.059 -0.005 0.000 0.969 108 L HN 0.073 nan 8.230 nan 0.000 0.451 109 G N 0.161 108.950 108.800 -0.019 0.000 2.511 109 G HA2 -0.129 3.832 3.960 0.002 0.000 0.217 109 G HA3 -0.129 3.832 3.960 0.002 0.000 0.217 109 G C 1.402 176.286 174.900 -0.027 0.000 1.133 109 G CA 0.693 45.778 45.100 -0.024 0.000 0.792 109 G HN 0.369 nan 8.290 nan 0.000 0.539 110 L N 0.552 121.761 121.223 -0.024 0.000 2.044 110 L HA 0.165 4.506 4.340 0.002 0.000 0.205 110 L C 2.800 179.654 176.870 -0.026 0.000 1.075 110 L CA 1.558 56.383 54.840 -0.025 0.000 0.747 110 L CB -0.515 41.531 42.059 -0.022 0.000 0.903 110 L HN 0.082 nan 8.230 nan 0.000 0.435 111 R N -0.333 120.152 120.500 -0.024 0.000 2.075 111 R HA -0.093 4.248 4.340 0.002 0.000 0.232 111 R C -0.187 176.094 176.300 -0.032 0.000 1.126 111 R CA 1.690 57.775 56.100 -0.025 0.000 0.963 111 R CB -1.682 28.605 30.300 -0.020 0.000 0.858 111 R HN 0.403 nan 8.270 nan 0.000 0.435 112 P HA -0.090 nan 4.420 nan 0.000 0.216 112 P C 1.074 178.348 177.300 -0.043 0.000 1.150 112 P CA 1.371 64.445 63.100 -0.044 0.000 0.837 112 P CB -0.012 31.661 31.700 -0.045 0.000 0.786 113 T N -0.267 114.262 114.554 -0.041 0.000 2.652 113 T HA -0.131 4.220 4.350 0.002 0.000 0.267 113 T C 1.703 176.379 174.700 -0.041 0.000 1.039 113 T CA 1.227 63.300 62.100 -0.044 0.000 1.153 113 T CB -0.941 67.900 68.868 -0.046 0.000 0.863 113 T HN 0.049 nan 8.240 nan 0.000 0.428 114 L N 0.601 121.802 121.223 -0.036 0.000 2.046 114 L HA -0.087 4.254 4.340 0.002 0.000 0.208 114 L C 3.033 179.885 176.870 -0.031 0.000 1.077 114 L CA 1.255 56.075 54.840 -0.032 0.000 0.747 114 L CB -0.680 41.364 42.059 -0.026 0.000 0.896 114 L HN 0.234 nan 8.230 nan 0.000 0.432 115 A N 0.102 122.902 122.820 -0.034 0.000 1.908 115 A HA -0.202 4.119 4.320 0.002 0.000 0.218 115 A C 2.540 180.102 177.584 -0.037 0.000 1.181 115 A CA 1.857 53.872 52.037 -0.036 0.000 0.627 115 A CB -0.766 18.207 19.000 -0.044 0.000 0.818 115 A HN 0.408 nan 8.150 nan 0.000 0.445 116 A N -0.239 122.557 122.820 -0.040 0.000 1.902 116 A HA -0.056 4.265 4.320 0.002 0.000 0.217 116 A C 2.166 179.732 177.584 -0.031 0.000 1.181 116 A CA 1.522 53.537 52.037 -0.037 0.000 0.623 116 A CB -0.645 18.330 19.000 -0.041 0.000 0.818 116 A HN 0.485 nan 8.150 nan 0.000 0.443 117 L N -0.712 120.491 121.223 -0.034 0.000 2.042 117 L HA -0.213 4.128 4.340 0.002 0.000 0.210 117 L C 2.634 179.490 176.870 -0.024 0.000 1.076 117 L CA 1.942 56.764 54.840 -0.031 0.000 0.749 117 L CB -0.441 41.596 42.059 -0.036 0.000 0.893 117 L HN 0.438 nan 8.230 nan 0.000 0.432 118 K N 0.040 120.426 120.400 -0.023 0.000 2.097 118 K HA -0.184 4.137 4.320 0.002 0.000 0.206 118 K C 2.132 178.723 176.600 -0.014 0.000 1.049 118 K CA 1.834 58.110 56.287 -0.018 0.000 0.933 118 K CB -0.071 32.419 32.500 -0.018 0.000 0.717 118 K HN 0.439 nan 8.250 nan 0.000 0.442 119 T N -2.911 111.633 114.554 -0.016 0.000 2.929 119 T HA -0.012 4.339 4.350 0.002 0.000 0.271 119 T C 1.434 176.130 174.700 -0.006 0.000 1.085 119 T CA 1.200 63.293 62.100 -0.012 0.000 1.125 119 T CB -0.354 68.504 68.868 -0.016 0.000 0.874 119 T HN 0.435 nan 8.240 nan 0.000 0.494 120 G N 1.159 109.954 108.800 -0.008 0.000 2.159 120 G HA2 -0.048 3.913 3.960 0.002 0.000 0.256 120 G HA3 -0.048 3.913 3.960 0.002 0.000 0.256 120 G C 0.326 175.228 174.900 0.003 0.000 0.977 120 G CA 0.067 45.166 45.100 -0.002 0.000 0.652 120 G HN 1.256 nan 8.290 nan 0.000 0.531 121 A N -0.251 122.570 122.820 0.001 0.000 2.466 121 A HA 0.634 4.955 4.320 0.002 0.000 0.238 121 A C 0.857 178.445 177.584 0.006 0.000 1.074 121 A CA 0.761 52.802 52.037 0.007 0.000 0.774 121 A CB 0.181 19.181 19.000 0.001 0.000 1.015 121 A HN 0.859 nan 8.150 nan 0.000 0.498 122 R N -0.021 120.492 120.500 0.021 0.000 2.537 122 R HA 0.305 4.646 4.340 0.002 0.000 0.280 122 R C -0.802 175.496 176.300 -0.004 0.000 1.058 122 R CA -0.189 55.923 56.100 0.019 0.000 1.057 122 R CB 0.167 30.501 30.300 0.057 0.000 0.973 122 R HN 0.561 nan 8.270 nan 0.000 0.438 123 L N 4.515 125.719 121.223 -0.030 0.000 2.277 123 L HA 0.441 4.782 4.340 0.002 0.000 0.284 123 L C -0.832 175.998 176.870 -0.066 0.000 1.028 123 L CA -0.055 54.756 54.840 -0.048 0.000 0.835 123 L CB 1.265 43.288 42.059 -0.061 0.000 1.215 123 L HN 0.752 nan 8.230 nan 0.000 0.425 124 A N 5.567 128.354 122.820 -0.055 0.000 2.376 124 A HA 0.475 4.796 4.320 0.002 0.000 0.298 124 A C -0.688 176.853 177.584 -0.072 0.000 1.271 124 A CA -0.327 51.669 52.037 -0.067 0.000 0.926 124 A CB -0.223 18.746 19.000 -0.051 0.000 1.141 124 A HN 0.678 nan 8.150 nan 0.000 0.539 125 L N 3.414 124.585 121.223 -0.087 0.000 2.265 125 L HA 0.645 4.986 4.340 0.002 0.000 0.289 125 L C 0.791 177.626 176.870 -0.058 0.000 1.033 125 L CA 0.432 55.225 54.840 -0.078 0.000 0.814 125 L CB 1.292 43.290 42.059 -0.101 0.000 1.203 125 L HN 0.652 nan 8.230 nan 0.000 0.423 126 A N 4.021 126.814 122.820 -0.045 0.000 2.013 126 A HA 0.100 4.421 4.320 0.002 0.000 0.204 126 A C 0.981 178.552 177.584 -0.022 0.000 1.262 126 A CA 0.002 52.021 52.037 -0.029 0.000 0.800 126 A CB -0.337 18.641 19.000 -0.038 0.000 0.909 126 A HN 0.753 nan 8.150 nan 0.000 0.472 127 N N 0.965 119.646 118.700 -0.030 0.000 2.386 127 N HA -0.060 4.681 4.740 0.002 0.000 0.273 127 N C 0.483 175.982 175.510 -0.019 0.000 1.331 127 N CA 0.344 53.379 53.050 -0.025 0.000 0.891 127 N CB 0.504 38.972 38.487 -0.030 0.000 1.139 127 N HN 0.395 nan 8.380 nan 0.000 0.487 128 K N 3.018 123.416 120.400 -0.003 0.000 2.062 128 K HA -0.183 4.138 4.320 0.002 0.000 0.205 128 K C 1.510 178.112 176.600 0.003 0.000 1.051 128 K CA 0.980 57.274 56.287 0.011 0.000 0.941 128 K CB -0.006 32.514 32.500 0.033 0.000 0.719 128 K HN 0.578 nan 8.250 nan 0.000 0.440 129 E N 1.291 121.491 120.200 -0.001 0.000 2.169 129 E HA -0.232 4.119 4.350 0.002 0.000 0.202 129 E C 1.681 178.274 176.600 -0.013 0.000 1.016 129 E CA 2.018 58.416 56.400 -0.004 0.000 0.817 129 E CB -0.090 29.604 29.700 -0.010 0.000 0.736 129 E HN 0.102 nan 8.360 nan 0.000 0.462 130 S N -0.468 115.218 115.700 -0.024 0.000 2.370 130 S HA -0.121 4.350 4.470 0.002 0.000 0.226 130 S C 1.812 176.388 174.600 -0.040 0.000 1.033 130 S CA 1.335 59.514 58.200 -0.035 0.000 1.011 130 S CB -0.176 62.996 63.200 -0.047 0.000 0.852 130 S HN 0.280 nan 8.310 nan 0.000 0.457 131 L N 0.335 121.531 121.223 -0.044 0.000 2.200 131 L HA 0.073 4.414 4.340 0.002 0.000 0.200 131 L C 2.241 179.103 176.870 -0.013 0.000 1.072 131 L CA 0.466 55.276 54.840 -0.049 0.000 0.787 131 L CB -0.428 41.576 42.059 -0.092 0.000 0.957 131 L HN 0.166 nan 8.230 nan 0.000 0.459 132 V N 0.095 120.013 119.914 0.006 0.000 2.358 132 V HA -0.203 3.918 4.120 0.002 0.000 0.246 132 V C 2.476 178.587 176.094 0.029 0.000 1.047 132 V CA 1.940 64.260 62.300 0.033 0.000 1.035 132 V CB -0.716 31.143 31.823 0.060 0.000 0.658 132 V HN 0.454 nan 8.190 nan 0.000 0.452 133 A N 0.109 122.937 122.820 0.013 0.000 1.920 133 A HA 0.268 4.589 4.320 0.002 0.000 0.209 133 A C 2.285 179.867 177.584 -0.004 0.000 1.229 133 A CA 1.044 53.083 52.037 0.002 0.000 0.671 133 A CB -0.858 18.137 19.000 -0.009 0.000 0.886 133 A HN 0.469 nan 8.150 nan 0.000 0.461 134 G N -0.831 107.963 108.800 -0.009 0.000 2.572 134 G HA2 0.313 4.273 3.960 0.002 0.000 0.216 134 G HA3 0.313 4.273 3.960 0.002 0.000 0.216 134 G C 1.346 176.240 174.900 -0.010 0.000 1.133 134 G CA 0.884 45.976 45.100 -0.013 0.000 0.791 134 G HN 1.215 nan 8.290 nan 0.000 0.538 135 G N 0.861 109.658 108.800 -0.006 0.000 2.678 135 G HA2 -0.454 3.507 3.960 0.002 0.000 0.362 135 G HA3 -0.454 3.507 3.960 0.002 0.000 0.362 135 G C 1.971 176.868 174.900 -0.005 0.000 1.169 135 G CA 2.712 47.814 45.100 0.004 0.000 0.933 135 G HN 1.381 nan 8.290 nan 0.000 0.587 136 S N 0.338 116.043 115.700 0.008 0.000 2.447 136 S HA 0.161 4.632 4.470 0.002 0.000 0.233 136 S C 2.516 177.112 174.600 -0.008 0.000 1.006 136 S CA 1.638 59.839 58.200 0.001 0.000 0.957 136 S CB -0.158 63.050 63.200 0.014 0.000 0.773 136 S HN 0.572 nan 8.310 nan 0.000 0.507 137 L N 0.824 122.043 121.223 -0.006 0.000 2.017 137 L HA -0.064 4.277 4.340 0.002 0.000 0.208 137 L C 2.720 179.577 176.870 -0.022 0.000 1.073 137 L CA 1.291 56.124 54.840 -0.010 0.000 0.745 137 L CB -0.626 41.428 42.059 -0.008 0.000 0.894 137 L HN 0.274 nan 8.230 nan 0.000 0.432 138 V N -0.142 119.754 119.914 -0.029 0.000 2.379 138 V HA -0.249 3.872 4.120 0.002 0.000 0.245 138 V C 2.351 178.413 176.094 -0.053 0.000 1.044 138 V CA 1.356 63.630 62.300 -0.043 0.000 1.036 138 V CB -0.286 31.505 31.823 -0.052 0.000 0.664 138 V HN 0.335 nan 8.190 nan 0.000 0.453 139 L N -0.459 120.731 121.223 -0.055 0.000 2.083 139 L HA -0.157 4.184 4.340 0.002 0.000 0.209 139 L C 2.727 179.567 176.870 -0.050 0.000 1.083 139 L CA 1.590 56.390 54.840 -0.066 0.000 0.752 139 L CB -0.586 41.432 42.059 -0.069 0.000 0.899 139 L HN 0.264 nan 8.230 nan 0.000 0.433 140 R N -0.202 120.277 120.500 -0.035 0.000 2.189 140 R HA -0.052 4.289 4.340 0.002 0.000 0.223 140 R C 2.247 178.530 176.300 -0.027 0.000 1.092 140 R CA 1.050 57.134 56.100 -0.027 0.000 0.989 140 R CB -0.215 30.074 30.300 -0.017 0.000 0.876 140 R HN 0.313 nan 8.270 nan 0.000 0.457 141 A N 0.771 123.572 122.820 -0.031 0.000 2.081 141 A HA 0.298 4.619 4.320 0.002 0.000 0.214 141 A C 0.975 178.539 177.584 -0.034 0.000 1.158 141 A CA 0.423 52.443 52.037 -0.029 0.000 0.724 141 A CB 0.203 19.186 19.000 -0.029 0.000 0.826 141 A HN 0.272 nan 8.150 nan 0.000 0.463 142 A N 0.190 122.983 122.820 -0.044 0.000 2.310 142 A HA 0.655 4.976 4.320 0.002 0.000 0.299 142 A C 0.288 177.846 177.584 -0.044 0.000 1.147 142 A CA -0.603 51.403 52.037 -0.050 0.000 0.818 142 A CB 0.386 19.343 19.000 -0.073 0.000 1.096 142 A HN 0.482 nan 8.150 nan 0.000 0.495 143 R N 1.212 121.691 120.500 -0.036 0.000 2.596 143 R HA 0.451 4.792 4.340 0.002 0.000 0.267 143 R C -2.558 173.724 176.300 -0.030 0.000 1.026 143 R CA -1.826 54.258 56.100 -0.027 0.000 1.087 143 R CB 0.360 30.652 30.300 -0.014 0.000 1.132 143 R HN 0.448 nan 8.270 nan 0.000 0.531 144 P HA -0.019 nan 4.420 nan 0.000 0.261 144 P C 0.429 177.727 177.300 -0.003 0.000 1.183 144 P CA 0.859 63.949 63.100 -0.017 0.000 0.761 144 P CB 0.412 32.112 31.700 0.000 0.000 0.785 145 G N 2.568 111.358 108.800 -0.018 0.000 2.184 145 G HA2 -0.356 3.605 3.960 0.002 0.000 0.264 145 G HA3 -0.356 3.605 3.960 0.002 0.000 0.264 145 G C 1.027 175.918 174.900 -0.015 0.000 0.975 145 G CA 0.511 45.614 45.100 0.005 0.000 0.642 145 G HN 0.579 nan 8.290 nan 0.000 0.536 146 Q N -0.416 119.362 119.800 -0.037 0.000 2.123 146 Q HA 0.210 4.551 4.340 0.002 0.000 0.199 146 Q C 1.222 177.180 176.000 -0.070 0.000 0.966 146 Q CA 0.548 56.331 55.803 -0.034 0.000 0.845 146 Q CB 0.006 28.724 28.738 -0.033 0.000 0.907 146 Q HN 0.674 nan 8.270 nan 0.000 0.439 147 I N 1.768 122.266 120.570 -0.120 0.000 2.325 147 I HA 0.139 4.310 4.170 0.002 0.000 0.291 147 I C -0.933 175.041 176.117 -0.238 0.000 1.019 147 I CA -0.590 60.610 61.300 -0.166 0.000 1.302 147 I CB 1.540 39.425 38.000 -0.192 0.000 1.401 147 I HN -0.134 nan 8.210 nan 0.000 0.485 148 V N 8.907 128.681 119.914 -0.234 0.000 2.409 148 V HA 0.359 4.480 4.120 0.002 0.000 0.291 148 V C -2.098 173.847 176.094 -0.247 0.000 1.020 148 V CA -1.728 60.367 62.300 -0.342 0.000 0.848 148 V CB 1.583 33.196 31.823 -0.350 0.000 0.990 148 V HN 0.580 nan 8.190 nan 0.000 0.430 149 P HA 0.229 nan 4.420 nan 0.000 0.279 149 P C 0.467 177.731 177.300 -0.060 0.000 1.239 149 P CA -0.011 63.013 63.100 -0.128 0.000 0.789 149 P CB 2.200 33.852 31.700 -0.080 0.000 0.933 150 V N 0.975 120.874 119.914 -0.025 0.000 2.992 150 V HA -0.021 4.099 4.120 0.002 0.000 0.250 150 V C 1.085 177.174 176.094 -0.008 0.000 1.090 150 V CA 1.097 63.383 62.300 -0.023 0.000 1.101 150 V CB -0.876 30.925 31.823 -0.037 0.000 0.743 150 V HN 0.542 nan 8.190 nan 0.000 0.468 151 D N -0.116 120.300 120.400 0.027 0.000 2.362 151 D HA 0.068 4.709 4.640 0.002 0.000 0.242 151 D C 1.609 177.873 176.300 -0.059 0.000 1.132 151 D CA 0.838 54.824 54.000 -0.023 0.000 0.907 151 D CB 1.527 42.306 40.800 -0.035 0.000 1.195 151 D HN 0.180 nan 8.370 nan 0.000 0.429 152 S N 2.098 117.738 115.700 -0.101 0.000 2.370 152 S HA -0.262 4.209 4.470 0.002 0.000 0.226 152 S C 1.540 176.094 174.600 -0.077 0.000 1.033 152 S CA 1.290 59.410 58.200 -0.133 0.000 1.011 152 S CB -0.371 62.703 63.200 -0.210 0.000 0.852 152 S HN 0.551 nan 8.310 nan 0.000 0.457 153 E N 1.060 121.193 120.200 -0.111 0.000 2.047 153 E HA -0.052 4.299 4.350 0.002 0.000 0.191 153 E C 2.017 178.596 176.600 -0.035 0.000 0.987 153 E CA 1.694 58.036 56.400 -0.097 0.000 0.799 153 E CB -0.462 29.122 29.700 -0.193 0.000 0.752 153 E HN 0.838 nan 8.360 nan 0.000 0.449 154 H N -1.017 118.103 119.070 0.084 0.000 2.389 154 H HA -0.002 4.555 4.556 0.001 0.000 0.299 154 H C 2.181 177.594 175.328 0.142 0.000 1.081 154 H CA 1.036 57.190 56.048 0.177 0.000 1.345 154 H CB 0.063 29.905 29.762 0.133 0.000 1.393 154 H HN 0.045 nan 8.280 nan 0.000 0.520 155 S N 0.395 116.189 115.700 0.156 0.000 2.356 155 S HA -0.205 4.266 4.470 0.002 0.000 0.223 155 S C 2.421 177.076 174.600 0.092 0.000 1.032 155 S CA 0.944 59.195 58.200 0.085 0.000 1.005 155 S CB -0.389 62.835 63.200 0.040 0.000 0.867 155 S HN 0.504 nan 8.310 nan 0.000 0.449 156 A N 1.596 124.456 122.820 0.067 0.000 1.883 156 A HA -0.039 4.282 4.320 0.002 0.000 0.217 156 A C 2.237 179.833 177.584 0.020 0.000 1.186 156 A CA 1.719 53.796 52.037 0.066 0.000 0.624 156 A CB -0.968 18.082 19.000 0.084 0.000 0.822 156 A HN 0.585 nan 8.150 nan 0.000 0.444 157 L N -0.828 120.369 121.223 -0.044 0.000 2.012 157 L HA -0.239 4.102 4.340 0.002 0.000 0.210 157 L C 3.144 179.827 176.870 -0.313 0.000 1.073 157 L CA 1.206 55.893 54.840 -0.254 0.000 0.748 157 L CB -0.687 41.096 42.059 -0.460 0.000 0.891 157 L HN 0.452 nan 8.230 nan 0.000 0.431 158 A N -0.403 122.319 122.820 -0.162 0.000 1.917 158 A HA -0.292 4.029 4.320 0.002 0.000 0.219 158 A C 2.226 179.948 177.584 0.230 0.000 1.182 158 A CA 1.967 54.022 52.037 0.030 0.000 0.633 158 A CB -0.542 18.442 19.000 -0.027 0.000 0.819 158 A HN 0.533 nan 8.150 nan 0.000 0.448 159 Q N -1.319 118.624 119.800 0.237 0.000 2.079 159 Q HA -0.146 4.195 4.340 0.002 0.000 0.200 159 Q C 2.300 178.391 176.000 0.152 0.000 0.974 159 Q CA 1.584 57.534 55.803 0.244 0.000 0.840 159 Q CB -0.365 28.493 28.738 0.200 0.000 0.898 159 Q HN 0.755 nan 8.270 nan 0.000 0.430 160 C N 0.510 119.867 119.300 0.094 0.000 2.435 160 C HA -0.038 4.423 4.460 0.002 0.000 0.279 160 C C 2.420 177.522 174.990 0.187 0.000 1.321 160 C CA 0.317 59.400 59.018 0.108 0.000 1.752 160 C CB -0.835 26.929 27.740 0.039 0.000 1.959 160 C HN 0.468 nan 8.230 nan 0.000 0.500 161 L N 0.430 121.712 121.223 0.098 0.000 2.353 161 L HA -0.118 4.223 4.340 0.002 0.000 0.220 161 L C 2.633 179.636 176.870 0.222 0.000 1.133 161 L CA 1.101 56.032 54.840 0.152 0.000 0.798 161 L CB -0.505 41.547 42.059 -0.012 0.000 0.922 161 L HN 0.363 nan 8.230 nan 0.000 0.445 162 R N -0.204 120.400 120.500 0.174 0.000 2.241 162 R HA -0.087 4.254 4.340 0.002 0.000 0.224 162 R C 2.155 178.480 176.300 0.042 0.000 1.101 162 R CA 0.898 57.065 56.100 0.111 0.000 0.995 162 R CB -0.471 29.882 30.300 0.088 0.000 0.870 162 R HN 0.384 nan 8.270 nan 0.000 0.463 163 G N 0.013 108.846 108.800 0.056 0.000 2.776 163 G HA2 0.106 4.067 3.960 0.002 0.000 0.209 163 G HA3 0.106 4.067 3.960 0.002 0.000 0.209 163 G C 0.375 174.900 174.900 -0.626 0.000 1.145 163 G CA 0.635 45.602 45.100 -0.222 0.000 0.791 163 G HN 0.455 nan 8.290 nan 0.000 0.530 164 G N -1.392 107.204 108.800 -0.340 0.000 2.488 164 G HA2 0.494 4.455 3.960 0.002 0.000 0.301 164 G HA3 0.494 4.455 3.960 0.002 0.000 0.301 164 G C -0.389 174.533 174.900 0.037 0.000 1.339 164 G CA 0.101 45.037 45.100 -0.273 0.000 0.803 164 G HN 0.550 nan 8.290 nan 0.000 0.482 165 T N -1.272 113.313 114.554 0.051 0.000 2.828 165 T HA 0.489 4.840 4.350 0.002 0.000 0.290 165 T C -1.394 173.387 174.700 0.135 0.000 1.019 165 T CA -0.857 61.291 62.100 0.081 0.000 1.031 165 T CB 1.697 70.594 68.868 0.048 0.000 1.001 165 T HN 0.124 nan 8.240 nan 0.000 0.531 166 P HA -0.053 nan 4.420 nan 0.000 0.216 166 P C 0.899 178.242 177.300 0.071 0.000 1.150 166 P CA 0.938 64.088 63.100 0.083 0.000 0.837 166 P CB -0.042 31.695 31.700 0.061 0.000 0.786 167 D N -0.707 119.732 120.400 0.065 0.000 2.310 167 D HA -0.111 4.530 4.640 0.002 0.000 0.212 167 D C 1.394 177.740 176.300 0.076 0.000 0.965 167 D CA 0.871 54.904 54.000 0.055 0.000 0.879 167 D CB -0.380 40.445 40.800 0.042 0.000 0.921 167 D HN 0.377 nan 8.370 nan 0.000 0.510 168 E N -0.109 120.169 120.200 0.130 0.000 2.479 168 E HA 0.063 4.414 4.350 0.002 0.000 0.193 168 E C -0.017 176.741 176.600 0.264 0.000 1.049 168 E CA -0.100 56.422 56.400 0.202 0.000 0.870 168 E CB 0.921 30.752 29.700 0.220 0.000 0.944 168 E HN -0.004 nan 8.360 nan 0.000 0.492 169 V N 1.388 121.369 119.914 0.112 0.000 2.488 169 V HA 0.120 4.241 4.120 0.002 0.000 0.277 169 V C 0.848 176.885 176.094 -0.095 0.000 1.046 169 V CA 0.276 62.509 62.300 -0.112 0.000 0.986 169 V CB 1.141 32.876 31.823 -0.147 0.000 0.989 169 V HN 0.199 nan 8.190 nan 0.000 0.475 170 A N 5.313 128.043 122.820 -0.149 0.000 1.920 170 A HA 0.332 4.653 4.320 0.002 0.000 0.209 170 A C 0.867 178.386 177.584 -0.109 0.000 1.229 170 A CA 0.533 52.517 52.037 -0.089 0.000 0.671 170 A CB 0.326 19.292 19.000 -0.057 0.000 0.886 170 A HN 0.661 nan 8.150 nan 0.000 0.461 171 K N -0.125 120.175 120.400 -0.168 0.000 2.498 171 K HA 0.609 4.930 4.320 0.002 0.000 0.254 171 K C -1.702 174.782 176.600 -0.193 0.000 0.933 171 K CA -0.415 55.787 56.287 -0.141 0.000 0.806 171 K CB 2.168 34.603 32.500 -0.109 0.000 1.301 171 K HN 0.204 nan 8.250 nan 0.000 0.432 172 L N 2.676 123.813 121.223 -0.144 0.000 2.295 172 L HA 0.525 4.866 4.340 0.002 0.000 0.285 172 L C -0.536 176.278 176.870 -0.094 0.000 1.035 172 L CA -1.184 53.569 54.840 -0.146 0.000 0.806 172 L CB 1.502 43.489 42.059 -0.121 0.000 1.214 172 L HN 0.243 nan 8.230 nan 0.000 0.426 173 V N 4.663 124.516 119.914 -0.101 0.000 2.349 173 V HA 0.319 4.440 4.120 0.002 0.000 0.284 173 V C -0.075 175.991 176.094 -0.047 0.000 1.014 173 V CA -0.502 61.755 62.300 -0.072 0.000 0.826 173 V CB 1.640 33.400 31.823 -0.105 0.000 1.009 173 V HN 0.449 nan 8.190 nan 0.000 0.431 174 L N 4.791 126.007 121.223 -0.011 0.000 2.326 174 L HA 0.527 4.868 4.340 0.002 0.000 0.278 174 L C 1.020 177.903 176.870 0.023 0.000 1.092 174 L CA 0.467 55.311 54.840 0.007 0.000 0.810 174 L CB 1.559 43.632 42.059 0.023 0.000 1.153 174 L HN 0.830 nan 8.230 nan 0.000 0.439 175 T N 0.245 114.822 114.554 0.037 0.000 2.913 175 T HA 0.813 5.164 4.350 0.002 0.000 0.287 175 T C -0.166 174.568 174.700 0.057 0.000 1.008 175 T CA -0.705 61.446 62.100 0.085 0.000 1.067 175 T CB 1.535 70.477 68.868 0.125 0.000 0.996 175 T HN 0.739 nan 8.240 nan 0.000 0.513 176 A N 1.387 124.242 122.820 0.058 0.000 2.393 176 A HA 0.642 4.963 4.320 0.002 0.000 0.306 176 A C 1.161 178.730 177.584 -0.026 0.000 1.050 176 A CA -0.343 51.694 52.037 0.001 0.000 0.724 176 A CB 1.444 20.432 19.000 -0.020 0.000 1.248 176 A HN 1.140 nan 8.150 nan 0.000 0.424 177 S N 1.499 117.157 115.700 -0.071 0.000 2.399 177 S HA 0.213 4.684 4.470 0.002 0.000 0.231 177 S C 1.566 176.085 174.600 -0.135 0.000 1.022 177 S CA 1.711 59.841 58.200 -0.117 0.000 0.983 177 S CB -0.272 62.852 63.200 -0.126 0.000 0.803 177 S HN 2.743 nan 8.310 nan 0.000 0.480 178 G N 0.519 109.225 108.800 -0.158 0.000 2.213 178 G HA2 0.205 4.165 3.960 0.002 0.000 0.236 178 G HA3 0.205 4.165 3.960 0.002 0.000 0.236 178 G C 1.232 175.950 174.900 -0.303 0.000 0.991 178 G CA 0.320 45.283 45.100 -0.228 0.000 0.629 178 G HN 1.893 nan 8.290 nan 0.000 0.517 179 G N 0.108 108.750 108.800 -0.263 0.000 2.804 179 G HA2 0.104 4.065 3.960 0.002 0.000 0.230 179 G HA3 0.104 4.065 3.960 0.002 0.000 0.230 179 G C -0.564 174.074 174.900 -0.437 0.000 1.386 179 G CA 0.433 45.332 45.100 -0.336 0.000 0.875 179 G HN 0.906 nan 8.290 nan 0.000 0.557 180 P HA -0.003 nan 4.420 nan 0.000 0.222 180 P C 1.103 177.852 177.300 -0.919 0.000 1.147 180 P CA 1.544 64.159 63.100 -0.807 0.000 0.790 180 P CB -0.095 30.939 31.700 -1.112 0.000 0.780 181 F N -0.477 119.069 119.950 -0.674 0.000 2.668 181 F HA 0.273 4.801 4.527 0.001 0.000 0.297 181 F C 1.357 176.962 175.800 -0.325 0.000 1.124 181 F CA -1.125 56.209 58.000 -1.109 0.000 1.353 181 F CB -0.105 38.336 39.000 -0.932 0.000 0.992 181 F HN -0.256 nan 8.300 nan 0.000 0.524 182 R N 1.217 121.658 120.500 -0.098 0.000 2.522 182 R HA 0.233 4.574 4.340 0.002 0.000 0.284 182 R C 1.322 177.800 176.300 0.296 0.000 1.032 182 R CA 1.191 57.314 56.100 0.039 0.000 1.049 182 R CB 0.255 30.530 30.300 -0.042 0.000 0.956 182 R HN 0.549 nan 8.270 nan 0.000 0.422 183 G N 3.365 112.373 108.800 0.347 0.000 2.184 183 G HA2 -0.265 3.696 3.960 0.002 0.000 0.264 183 G HA3 -0.265 3.696 3.960 0.002 0.000 0.264 183 G C -0.486 174.704 174.900 0.483 0.000 0.975 183 G CA 0.304 45.627 45.100 0.370 0.000 0.642 183 G HN 0.618 nan 8.290 nan 0.000 0.536 184 W N 2.361 123.820 121.300 0.264 0.000 2.190 184 W HA 0.576 5.237 4.660 0.001 0.000 0.330 184 W C 1.304 177.882 176.519 0.100 0.000 1.299 184 W CA -0.296 57.158 57.345 0.181 0.000 1.215 184 W CB 0.536 30.118 29.460 0.203 0.000 1.147 184 W HN 0.523 nan 8.180 nan 0.000 0.563 185 S N 1.253 117.070 115.700 0.195 0.000 2.624 185 S HA 0.498 4.969 4.470 0.002 0.000 0.263 185 S C 1.121 175.744 174.600 0.039 0.000 1.287 185 S CA -0.197 58.052 58.200 0.082 0.000 0.990 185 S CB 1.200 64.415 63.200 0.026 0.000 0.950 185 S HN 0.632 nan 8.310 nan 0.000 0.561 186 A N 1.321 124.125 122.820 -0.025 0.000 1.940 186 A HA 0.116 4.437 4.320 0.002 0.000 0.219 186 A C 2.387 179.940 177.584 -0.053 0.000 1.176 186 A CA 1.837 53.835 52.037 -0.064 0.000 0.631 186 A CB -1.708 17.249 19.000 -0.072 0.000 0.814 186 A HN 1.337 nan 8.150 nan 0.000 0.446 187 A N 0.130 122.927 122.820 -0.039 0.000 1.902 187 A HA -0.203 4.118 4.320 0.002 0.000 0.217 187 A C 1.773 179.326 177.584 -0.053 0.000 1.181 187 A CA 1.862 53.867 52.037 -0.053 0.000 0.623 187 A CB -0.580 18.412 19.000 -0.013 0.000 0.818 187 A HN 0.480 nan 8.150 nan 0.000 0.443 188 D N 0.170 120.577 120.400 0.011 0.000 2.123 188 D HA -0.126 4.515 4.640 0.002 0.000 0.196 188 D C 1.903 178.290 176.300 0.145 0.000 0.992 188 D CA 1.033 55.063 54.000 0.050 0.000 0.833 188 D CB -0.363 40.384 40.800 -0.088 0.000 0.954 188 D HN 0.454 nan 8.370 nan 0.000 0.455 189 L N 1.055 122.334 121.223 0.094 0.000 2.191 189 L HA -0.126 4.215 4.340 0.002 0.000 0.212 189 L C 2.290 179.120 176.870 -0.067 0.000 1.103 189 L CA 0.767 55.603 54.840 -0.006 0.000 0.769 189 L CB -0.295 41.774 42.059 0.017 0.000 0.908 189 L HN -0.041 nan 8.230 nan 0.000 0.438 190 E N -0.245 119.855 120.200 -0.165 0.000 2.130 190 E HA -0.217 4.134 4.350 0.002 0.000 0.196 190 E C 1.849 178.301 176.600 -0.246 0.000 0.998 190 E CA 1.232 57.476 56.400 -0.260 0.000 0.806 190 E CB -0.266 29.179 29.700 -0.426 0.000 0.738 190 E HN 0.636 nan 8.360 nan 0.000 0.459 191 H N -0.393 118.691 119.070 0.023 0.000 2.548 191 H HA 0.119 4.676 4.556 0.001 0.000 0.265 191 H C 0.461 175.819 175.328 0.050 0.000 0.969 191 H CA -0.070 55.999 56.048 0.036 0.000 1.155 191 H CB 0.113 29.885 29.762 0.017 0.000 1.394 191 H HN -0.108 nan 8.280 nan 0.000 0.570 192 V N 3.749 123.691 119.914 0.047 0.000 2.557 192 V HA -0.062 4.059 4.120 0.002 0.000 0.301 192 V C 1.151 177.370 176.094 0.210 0.000 1.026 192 V CA 0.475 62.720 62.300 -0.091 0.000 1.137 192 V CB 0.568 31.928 31.823 -0.772 0.000 0.917 192 V HN 0.447 nan 8.190 nan 0.000 0.484 193 T N 3.658 118.346 114.554 0.223 0.000 2.934 193 T HA 0.400 4.751 4.350 0.002 0.000 0.283 193 T C -1.716 173.150 174.700 0.277 0.000 1.005 193 T CA -2.040 60.193 62.100 0.221 0.000 1.041 193 T CB 1.777 70.710 68.868 0.108 0.000 1.042 193 T HN 0.378 nan 8.240 nan 0.000 0.505 194 P HA -0.154 nan 4.420 nan 0.000 0.215 194 P C 1.466 178.754 177.300 -0.020 0.000 1.157 194 P CA 1.309 64.302 63.100 -0.179 0.000 0.874 194 P CB 0.090 31.540 31.700 -0.417 0.000 0.790 195 E N -0.096 120.064 120.200 -0.067 0.000 2.038 195 E HA -0.278 4.073 4.350 0.002 0.000 0.195 195 E C 2.110 178.681 176.600 -0.048 0.000 1.000 195 E CA 1.332 57.647 56.400 -0.141 0.000 0.803 195 E CB -0.453 29.210 29.700 -0.061 0.000 0.750 195 E HN 0.228 nan 8.360 nan 0.000 0.448 196 Q N -0.451 119.411 119.800 0.102 0.000 2.152 196 Q HA -0.168 4.173 4.340 0.002 0.000 0.206 196 Q C 1.861 177.969 176.000 0.180 0.000 0.985 196 Q CA 1.412 57.331 55.803 0.193 0.000 0.863 196 Q CB -0.148 28.766 28.738 0.293 0.000 0.904 196 Q HN 0.374 nan 8.270 nan 0.000 0.422 197 A N -0.575 122.390 122.820 0.242 0.000 2.278 197 A HA 0.335 4.656 4.320 0.002 0.000 0.212 197 A C 1.231 178.860 177.584 0.076 0.000 1.213 197 A CA 0.726 52.883 52.037 0.199 0.000 0.840 197 A CB -0.056 19.230 19.000 0.477 0.000 0.866 197 A HN 0.453 nan 8.150 nan 0.000 0.489 198 G N -2.049 106.750 108.800 -0.003 0.000 2.138 198 G HA2 0.129 4.089 3.960 0.002 0.000 0.193 198 G HA3 0.129 4.089 3.960 0.002 0.000 0.193 198 G C 0.337 175.149 174.900 -0.146 0.000 0.998 198 G CA -0.020 45.069 45.100 -0.018 0.000 0.668 198 G HN 1.547 nan 8.290 nan 0.000 0.516 199 A N 0.874 123.540 122.820 -0.256 0.000 2.541 199 A HA 0.593 4.914 4.320 0.002 0.000 0.293 199 A C 0.246 177.522 177.584 -0.514 0.000 1.307 199 A CA 0.519 52.402 52.037 -0.257 0.000 0.978 199 A CB -0.394 18.498 19.000 -0.179 0.000 1.111 199 A HN 0.730 nan 8.150 nan 0.000 0.535 200 H N 1.643 120.730 119.070 0.030 0.000 2.806 200 H HA 0.420 4.977 4.556 0.001 0.000 0.367 200 H C -2.441 172.910 175.328 0.037 0.000 1.136 200 H CA -1.844 54.224 56.048 0.032 0.000 1.178 200 H CB 1.358 31.141 29.762 0.035 0.000 1.718 200 H HN 0.326 nan 8.280 nan 0.000 0.540 201 P HA 0.041 nan 4.420 nan 0.000 0.238 201 P C -0.507 176.878 177.300 0.142 0.000 1.714 201 P CA -0.213 62.956 63.100 0.115 0.000 0.908 201 P CB -0.580 31.176 31.700 0.094 0.000 1.893 202 T N 0.826 115.469 114.554 0.148 0.000 2.926 202 T HA -0.024 4.327 4.350 0.002 0.000 0.307 202 T C 1.209 175.995 174.700 0.144 0.000 1.059 202 T CA -0.419 61.778 62.100 0.161 0.000 1.122 202 T CB 0.638 69.574 68.868 0.114 0.000 0.972 202 T HN 0.418 nan 8.240 nan 0.000 0.545 203 W N 1.802 123.114 121.300 0.020 0.000 2.443 203 W HA 0.014 4.675 4.660 0.001 0.000 0.296 203 W C 1.755 178.275 176.519 0.003 0.000 1.202 203 W CA 1.060 58.416 57.345 0.018 0.000 1.312 203 W CB -1.097 28.368 29.460 0.008 0.000 1.120 203 W HN 0.614 nan 8.180 nan 0.000 0.536 204 S N 0.842 115.867 115.700 -1.124 0.000 2.497 204 S HA 0.170 4.641 4.470 0.002 0.000 0.221 204 S C 0.933 175.210 174.600 -0.539 0.000 1.037 204 S CA 0.045 57.560 58.200 -1.140 0.000 0.920 204 S CB -0.311 61.804 63.200 -1.808 0.000 0.800 204 S HN 0.252 nan 8.310 nan 0.000 0.505 205 M N 0.628 120.001 119.600 -0.378 0.000 2.472 205 M HA 0.757 5.238 4.480 0.002 0.000 0.331 205 M C 0.403 176.641 176.300 -0.104 0.000 1.170 205 M CA -0.865 54.314 55.300 -0.201 0.000 1.009 205 M CB 1.198 33.701 32.600 -0.162 0.000 1.672 205 M HN 0.006 nan 8.290 nan 0.000 0.453 206 G N 1.610 110.372 108.800 -0.064 0.000 2.636 206 G HA2 0.404 4.365 3.960 0.002 0.000 0.246 206 G HA3 0.404 4.365 3.960 0.002 0.000 0.246 206 G C -1.663 173.231 174.900 -0.010 0.000 1.216 206 G CA -1.247 43.839 45.100 -0.024 0.000 0.854 206 G HN 0.729 nan 8.290 nan 0.000 0.572 207 P HA -0.063 nan 4.420 nan 0.000 0.225 207 P C 1.855 179.172 177.300 0.030 0.000 1.156 207 P CA 0.669 63.781 63.100 0.020 0.000 0.787 207 P CB 0.170 31.881 31.700 0.018 0.000 0.802 208 M N -0.055 119.558 119.600 0.021 0.000 2.175 208 M HA -0.082 4.399 4.480 0.002 0.000 0.264 208 M C 1.600 177.915 176.300 0.025 0.000 1.063 208 M CA 1.301 56.617 55.300 0.027 0.000 1.119 208 M CB -1.712 30.895 32.600 0.012 0.000 1.377 208 M HN -0.028 nan 8.290 nan 0.000 0.415 209 N N 0.167 118.872 118.700 0.008 0.000 2.188 209 N HA -0.112 4.629 4.740 0.002 0.000 0.184 209 N C 1.847 177.358 175.510 0.003 0.000 1.018 209 N CA 2.034 55.084 53.050 -0.001 0.000 0.858 209 N CB -0.566 37.909 38.487 -0.019 0.000 0.989 209 N HN 0.517 nan 8.380 nan 0.000 0.426 210 T N -0.702 113.859 114.554 0.011 0.000 2.857 210 T HA -0.038 4.313 4.350 0.002 0.000 0.266 210 T C 1.922 176.637 174.700 0.026 0.000 1.048 210 T CA 0.503 62.606 62.100 0.006 0.000 1.139 210 T CB -0.326 68.552 68.868 0.017 0.000 0.874 210 T HN 0.041 nan 8.240 nan 0.000 0.455 211 L N 2.310 123.579 121.223 0.076 0.000 2.017 211 L HA 0.046 4.387 4.340 0.002 0.000 0.208 211 L C 2.062 179.002 176.870 0.117 0.000 1.073 211 L CA 1.871 56.801 54.840 0.151 0.000 0.745 211 L CB -1.255 40.920 42.059 0.194 0.000 0.894 211 L HN 0.202 nan 8.230 nan 0.000 0.432 212 N N -0.820 117.916 118.700 0.060 0.000 2.223 212 N HA -0.171 4.570 4.740 0.002 0.000 0.185 212 N C 2.082 177.610 175.510 0.031 0.000 1.016 212 N CA 1.289 54.361 53.050 0.037 0.000 0.863 212 N CB -0.447 38.053 38.487 0.023 0.000 0.983 212 N HN 0.509 nan 8.380 nan 0.000 0.429 213 S N 0.408 116.113 115.700 0.009 0.000 2.348 213 S HA -0.045 4.426 4.470 0.002 0.000 0.221 213 S C 1.995 176.567 174.600 -0.048 0.000 1.033 213 S CA 1.323 59.504 58.200 -0.032 0.000 1.010 213 S CB -0.344 62.820 63.200 -0.060 0.000 0.891 213 S HN 0.358 nan 8.310 nan 0.000 0.442 214 A N 1.047 123.852 122.820 -0.025 0.000 1.940 214 A HA -0.056 4.265 4.320 0.002 0.000 0.219 214 A C 2.389 180.178 177.584 0.342 0.000 1.176 214 A CA 2.218 54.255 52.037 -0.000 0.000 0.631 214 A CB -0.985 17.995 19.000 -0.034 0.000 0.814 214 A HN 0.865 nan 8.150 nan 0.000 0.446 215 S N -1.754 114.134 115.700 0.313 0.000 2.558 215 S HA 0.246 4.717 4.470 0.002 0.000 0.217 215 S C 0.895 175.605 174.600 0.183 0.000 0.975 215 S CA 0.501 58.849 58.200 0.247 0.000 0.912 215 S CB 0.030 63.184 63.200 -0.077 0.000 0.776 215 S HN 0.609 nan 8.310 nan 0.000 0.526 216 L N -0.055 121.224 121.223 0.092 0.000 4.884 216 L HA -0.193 4.148 4.340 0.002 0.000 0.430 216 L C 1.428 178.350 176.870 0.087 0.000 1.087 216 L CA 0.695 55.563 54.840 0.047 0.000 1.033 216 L CB -2.477 39.604 42.059 0.037 0.000 2.030 216 L HN 0.389 nan 8.230 nan 0.000 0.762 217 V N -0.353 119.607 119.914 0.077 0.000 2.515 217 V HA -0.240 3.881 4.120 0.002 0.000 0.250 217 V C 2.208 178.378 176.094 0.126 0.000 1.058 217 V CA 2.377 64.740 62.300 0.104 0.000 1.064 217 V CB -0.445 31.372 31.823 -0.010 0.000 0.675 217 V HN 0.605 nan 8.190 nan 0.000 0.461 218 N N 0.656 119.399 118.700 0.070 0.000 2.104 218 N HA -0.238 4.503 4.740 0.002 0.000 0.190 218 N C 1.740 177.290 175.510 0.067 0.000 1.024 218 N CA 1.667 54.752 53.050 0.059 0.000 0.853 218 N CB -0.187 38.313 38.487 0.021 0.000 1.008 218 N HN 0.236 nan 8.380 nan 0.000 0.424 219 K N -0.151 120.282 120.400 0.056 0.000 2.097 219 K HA 0.084 4.405 4.320 0.002 0.000 0.205 219 K C 1.886 178.537 176.600 0.085 0.000 1.050 219 K CA 1.376 57.694 56.287 0.053 0.000 0.938 219 K CB -1.012 31.506 32.500 0.031 0.000 0.718 219 K HN 0.309 nan 8.250 nan 0.000 0.442 220 G N 0.677 109.547 108.800 0.117 0.000 2.446 220 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 220 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 220 G C 1.488 176.432 174.900 0.072 0.000 1.168 220 G CA 1.029 46.185 45.100 0.094 0.000 0.771 220 G HN 0.288 nan 8.290 nan 0.000 0.551 221 L N 0.089 121.406 121.223 0.156 0.000 2.042 221 L HA -0.089 4.252 4.340 0.002 0.000 0.210 221 L C 2.888 179.845 176.870 0.145 0.000 1.076 221 L CA 1.381 56.308 54.840 0.146 0.000 0.749 221 L CB -0.444 41.712 42.059 0.161 0.000 0.893 221 L HN 0.302 nan 8.230 nan 0.000 0.432 222 E N -0.464 119.824 120.200 0.147 0.000 2.106 222 E HA -0.169 4.182 4.350 0.002 0.000 0.192 222 E C 2.306 179.074 176.600 0.280 0.000 0.984 222 E CA 1.027 57.556 56.400 0.215 0.000 0.806 222 E CB -0.017 29.708 29.700 0.042 0.000 0.750 222 E HN 0.265 nan 8.360 nan 0.000 0.458 223 V N 1.426 121.447 119.914 0.180 0.000 2.295 223 V HA -0.261 3.860 4.120 0.002 0.000 0.246 223 V C 2.219 178.448 176.094 0.227 0.000 1.049 223 V CA 1.529 63.940 62.300 0.185 0.000 1.024 223 V CB -0.337 31.579 31.823 0.156 0.000 0.648 223 V HN 0.252 nan 8.190 nan 0.000 0.447 224 I N -0.101 120.606 120.570 0.227 0.000 2.163 224 I HA -0.292 3.878 4.170 0.002 0.000 0.243 224 I C 2.533 178.734 176.117 0.141 0.000 1.085 224 I CA 1.874 63.331 61.300 0.261 0.000 1.347 224 I CB -0.462 37.604 38.000 0.110 0.000 1.044 224 I HN 0.385 nan 8.210 nan 0.000 0.408 225 E N 0.155 120.403 120.200 0.080 0.000 2.110 225 E HA -0.190 4.161 4.350 0.002 0.000 0.193 225 E C 2.140 178.599 176.600 -0.234 0.000 0.988 225 E CA 1.841 58.184 56.400 -0.095 0.000 0.804 225 E CB -0.197 29.429 29.700 -0.123 0.000 0.745 225 E HN 0.483 nan 8.360 nan 0.000 0.458 226 T N -0.032 114.506 114.554 -0.026 0.000 2.684 226 T HA -0.229 4.122 4.350 0.002 0.000 0.267 226 T C 1.716 176.418 174.700 0.002 0.000 1.036 226 T CA 1.818 63.972 62.100 0.090 0.000 1.148 226 T CB -0.425 68.605 68.868 0.270 0.000 0.863 226 T HN 0.340 nan 8.240 nan 0.000 0.436 227 H N 1.059 120.015 119.070 -0.190 0.000 2.319 227 H HA 0.020 4.576 4.556 0.001 0.000 0.299 227 H C 1.996 177.177 175.328 -0.246 0.000 1.092 227 H CA 1.477 57.311 56.048 -0.357 0.000 1.302 227 H CB -0.509 28.725 29.762 -0.880 0.000 1.373 227 H HN 0.266 nan 8.280 nan 0.000 0.497 228 L N -0.460 120.607 121.223 -0.259 0.000 2.109 228 L HA -0.107 4.234 4.340 0.002 0.000 0.207 228 L C 2.521 179.162 176.870 -0.381 0.000 1.086 228 L CA 0.790 55.458 54.840 -0.286 0.000 0.760 228 L CB -0.300 41.675 42.059 -0.139 0.000 0.910 228 L HN 0.301 nan 8.230 nan 0.000 0.437 229 L N -1.454 119.457 121.223 -0.521 0.000 2.072 229 L HA -0.137 4.204 4.340 0.002 0.000 0.205 229 L C 1.765 178.119 176.870 -0.861 0.000 1.079 229 L CA 1.487 55.816 54.840 -0.852 0.000 0.752 229 L CB -0.139 41.077 42.059 -1.406 0.000 0.906 229 L HN 0.176 nan 8.230 nan 0.000 0.436 230 F N -1.592 118.230 119.950 -0.214 0.000 2.728 230 F HA 0.336 4.865 4.527 0.003 0.000 0.314 230 F C 1.520 177.209 175.800 -0.185 0.000 1.094 230 F CA 0.211 58.110 58.000 -0.168 0.000 1.217 230 F CB 0.490 39.412 39.000 -0.130 0.000 1.056 230 F HN 0.031 nan 8.300 nan 0.000 0.577 231 G N 2.033 110.729 108.800 -0.173 0.000 2.246 231 G HA2 -0.252 3.709 3.960 0.002 0.000 0.273 231 G HA3 -0.252 3.709 3.960 0.002 0.000 0.273 231 G C -0.157 174.649 174.900 -0.156 0.000 1.055 231 G CA -0.194 44.762 45.100 -0.240 0.000 0.851 231 G HN 0.164 nan 8.290 nan 0.000 0.500 232 I N 0.461 120.952 120.570 -0.131 0.000 2.412 232 I HA 0.368 4.539 4.170 0.002 0.000 0.296 232 I C -1.958 174.175 176.117 0.028 0.000 0.987 232 I CA -3.053 58.224 61.300 -0.040 0.000 1.180 232 I CB 1.359 39.345 38.000 -0.024 0.000 1.340 232 I HN -0.149 nan 8.210 nan 0.000 0.455 233 P HA 0.117 nan 4.420 nan 0.000 0.271 233 P C 0.427 177.734 177.300 0.011 0.000 1.216 233 P CA 0.042 63.190 63.100 0.081 0.000 0.776 233 P CB 0.391 32.133 31.700 0.069 0.000 0.881 234 Y N 1.401 121.705 120.300 0.007 0.000 2.181 234 Y HA -0.289 4.262 4.550 0.001 0.000 0.284 234 Y C 2.113 178.003 175.900 -0.016 0.000 1.179 234 Y CA 2.020 60.094 58.100 -0.044 0.000 1.179 234 Y CB -0.769 37.606 38.460 -0.142 0.000 0.973 234 Y HN 0.432 nan 8.280 nan 0.000 0.519 235 D N -0.172 120.302 120.400 0.123 0.000 2.371 235 D HA -0.113 4.528 4.640 0.002 0.000 0.221 235 D C 1.239 177.564 176.300 0.040 0.000 0.986 235 D CA 0.775 54.817 54.000 0.070 0.000 0.899 235 D CB -0.354 40.476 40.800 0.051 0.000 0.902 235 D HN 0.270 nan 8.370 nan 0.000 0.530 236 R N -0.401 120.117 120.500 0.030 0.000 2.509 236 R HA 0.398 4.739 4.340 0.002 0.000 0.300 236 R C -0.100 176.194 176.300 -0.010 0.000 0.985 236 R CA -0.215 55.885 56.100 -0.001 0.000 1.092 236 R CB 0.667 30.958 30.300 -0.014 0.000 1.237 236 R HN 0.189 nan 8.270 nan 0.000 0.546 237 I N 1.217 121.798 120.570 0.017 0.000 2.354 237 I HA 0.255 4.426 4.170 0.002 0.000 0.286 237 I C -0.742 175.397 176.117 0.036 0.000 1.007 237 I CA -0.723 60.590 61.300 0.021 0.000 1.167 237 I CB 1.461 39.484 38.000 0.040 0.000 1.320 237 I HN -0.142 nan 8.210 nan 0.000 0.458 238 D N 5.092 125.499 120.400 0.012 0.000 2.326 238 D HA 0.619 5.260 4.640 0.002 0.000 0.248 238 D C -0.584 175.727 176.300 0.019 0.000 1.001 238 D CA -0.327 53.682 54.000 0.015 0.000 0.961 238 D CB 2.761 43.556 40.800 -0.008 0.000 1.183 238 D HN 0.034 nan 8.370 nan 0.000 0.502 239 V N 0.925 120.856 119.914 0.030 0.000 2.604 239 V HA 0.540 4.661 4.120 0.002 0.000 0.305 239 V C -0.514 175.605 176.094 0.043 0.000 1.043 239 V CA -0.812 61.509 62.300 0.036 0.000 0.888 239 V CB 2.217 34.068 31.823 0.045 0.000 0.995 239 V HN 0.294 nan 8.190 nan 0.000 0.429 240 V N 5.301 125.250 119.914 0.060 0.000 2.735 240 V HA 0.607 4.728 4.120 0.002 0.000 0.310 240 V C -0.560 175.620 176.094 0.144 0.000 1.061 240 V CA -0.435 61.928 62.300 0.106 0.000 0.913 240 V CB 2.525 34.410 31.823 0.103 0.000 1.005 240 V HN 0.636 nan 8.190 nan 0.000 0.428 241 V N 5.898 125.897 119.914 0.142 0.000 2.530 241 V HA 0.369 4.490 4.120 0.002 0.000 0.282 241 V C -0.393 175.810 176.094 0.181 0.000 1.048 241 V CA -0.173 62.192 62.300 0.108 0.000 0.997 241 V CB 0.982 32.830 31.823 0.041 0.000 0.987 241 V HN 0.994 nan 8.190 nan 0.000 0.477 242 H N 6.912 125.971 119.070 -0.019 0.000 2.974 242 H HA 0.419 4.976 4.556 0.002 0.000 0.285 242 H C -2.497 172.735 175.328 -0.160 0.000 1.227 242 H CA -1.761 54.199 56.048 -0.146 0.000 1.569 242 H CB 2.129 31.807 29.762 -0.141 0.000 1.648 242 H HN 0.314 nan 8.280 nan 0.000 0.521 243 P HA -0.120 nan 4.420 nan 0.000 0.220 243 P C 0.974 178.030 177.300 -0.406 0.000 1.148 243 P CA 0.976 63.900 63.100 -0.294 0.000 0.803 243 P CB 0.479 32.076 31.700 -0.172 0.000 0.782 244 Q N -0.970 118.428 119.800 -0.670 0.000 2.297 244 Q HA 0.053 4.393 4.340 0.002 0.000 0.204 244 Q C 0.844 176.541 176.000 -0.506 0.000 0.962 244 Q CA 0.612 56.100 55.803 -0.525 0.000 0.879 244 Q CB -0.867 27.627 28.738 -0.407 0.000 0.947 244 Q HN 0.007 nan 8.270 nan 0.000 0.462 245 S N -0.669 114.631 115.700 -0.666 0.000 3.614 245 S HA -0.211 4.260 4.470 0.002 0.000 0.360 245 S C 0.700 175.073 174.600 -0.377 0.000 1.023 245 S CA 0.661 58.671 58.200 -0.318 0.000 1.114 245 S CB -1.747 61.360 63.200 -0.155 0.000 0.907 245 S HN 0.416 nan 8.310 nan 0.000 0.470 246 I N -0.350 119.999 120.570 -0.370 0.000 2.729 246 I HA 0.188 4.359 4.170 0.002 0.000 0.256 246 I C 1.052 176.672 176.117 -0.829 0.000 1.115 246 I CA 0.585 61.555 61.300 -0.551 0.000 1.446 246 I CB 0.109 37.730 38.000 -0.632 0.000 1.176 246 I HN 0.314 nan 8.210 nan 0.000 0.446 247 I N 1.997 122.162 120.570 -0.674 0.000 2.379 247 I HA -0.030 4.141 4.170 0.002 0.000 0.290 247 I C 1.112 176.970 176.117 -0.432 0.000 1.063 247 I CA 0.158 61.106 61.300 -0.587 0.000 1.351 247 I CB 0.567 38.260 38.000 -0.513 0.000 1.410 247 I HN 0.262 nan 8.210 nan 0.000 0.505 248 H N 3.897 122.920 119.070 -0.078 0.000 2.563 248 H HA 0.325 4.882 4.556 0.002 0.000 0.264 248 H C 0.223 175.530 175.328 -0.034 0.000 0.957 248 H CA 0.104 56.129 56.048 -0.038 0.000 1.173 248 H CB 0.772 30.510 29.762 -0.040 0.000 1.420 248 H HN 0.589 nan 8.280 nan 0.000 0.551 249 S N -0.624 115.094 115.700 0.030 0.000 2.719 249 S HA 0.294 4.765 4.470 0.002 0.000 0.272 249 S C -1.316 173.262 174.600 -0.037 0.000 0.964 249 S CA -0.796 57.400 58.200 -0.008 0.000 0.944 249 S CB 1.157 64.355 63.200 -0.004 0.000 1.199 249 S HN 0.110 nan 8.310 nan 0.000 0.461 250 M N 1.325 120.882 119.600 -0.073 0.000 2.569 250 M HA 0.622 5.103 4.480 0.002 0.000 0.279 250 M C -1.637 174.577 176.300 -0.142 0.000 1.253 250 M CA -0.791 54.454 55.300 -0.091 0.000 0.867 250 M CB 2.240 34.769 32.600 -0.119 0.000 1.727 250 M HN 0.363 nan 8.290 nan 0.000 0.467 251 V N 0.828 120.643 119.914 -0.165 0.000 2.487 251 V HA 0.480 4.600 4.120 0.002 0.000 0.298 251 V C -0.453 175.411 176.094 -0.384 0.000 1.028 251 V CA -0.575 61.516 62.300 -0.348 0.000 0.860 251 V CB 1.962 33.478 31.823 -0.512 0.000 0.991 251 V HN 0.885 nan 8.190 nan 0.000 0.427 252 T N 5.744 120.069 114.554 -0.382 0.000 2.767 252 T HA 0.629 4.980 4.350 0.002 0.000 0.288 252 T C -0.395 174.075 174.700 -0.382 0.000 0.963 252 T CA 0.049 61.996 62.100 -0.255 0.000 1.019 252 T CB 0.387 69.172 68.868 -0.139 0.000 0.923 252 T HN 0.285 nan 8.240 nan 0.000 0.468 253 F N 1.724 121.655 119.950 -0.032 0.000 2.411 253 F HA 0.403 4.930 4.527 -0.001 0.000 0.324 253 F C 1.941 177.730 175.800 -0.019 0.000 1.086 253 F CA -1.243 56.742 58.000 -0.024 0.000 1.028 253 F CB 0.595 39.583 39.000 -0.021 0.000 1.284 253 F HN 0.544 nan 8.300 nan 0.000 0.501 254 I N -1.472 119.210 120.570 0.186 0.000 2.567 254 I HA -0.172 3.999 4.170 0.002 0.000 0.257 254 I C 1.336 177.497 176.117 0.073 0.000 1.184 254 I CA 1.288 62.643 61.300 0.092 0.000 1.451 254 I CB -0.603 37.442 38.000 0.075 0.000 1.089 254 I HN 0.543 nan 8.210 nan 0.000 0.441 255 D N 1.138 121.592 120.400 0.090 0.000 2.355 255 D HA 0.101 4.742 4.640 0.002 0.000 0.218 255 D C 1.743 178.072 176.300 0.049 0.000 1.004 255 D CA 0.822 54.855 54.000 0.054 0.000 0.880 255 D CB 0.042 40.864 40.800 0.036 0.000 0.911 255 D HN 0.533 nan 8.370 nan 0.000 0.528 256 G N -0.419 108.419 108.800 0.064 0.000 2.195 256 G HA2 -0.248 3.713 3.960 0.002 0.000 0.224 256 G HA3 -0.248 3.713 3.960 0.002 0.000 0.224 256 G C 0.282 175.216 174.900 0.057 0.000 0.990 256 G CA 0.205 45.331 45.100 0.044 0.000 0.639 256 G HN 0.594 nan 8.290 nan 0.000 0.514 257 S N 0.653 116.411 115.700 0.097 0.000 2.548 257 S HA 0.621 5.092 4.470 0.002 0.000 0.277 257 S C 0.378 175.085 174.600 0.178 0.000 1.315 257 S CA 0.951 59.217 58.200 0.110 0.000 1.050 257 S CB 0.834 64.085 63.200 0.085 0.000 0.918 257 S HN 0.472 nan 8.310 nan 0.000 0.497 258 T N 5.800 120.423 114.554 0.114 0.000 2.829 258 T HA 0.534 4.885 4.350 0.002 0.000 0.280 258 T C -0.736 174.039 174.700 0.125 0.000 0.999 258 T CA -0.559 61.598 62.100 0.095 0.000 0.983 258 T CB 0.721 69.582 68.868 -0.012 0.000 0.968 258 T HN 0.477 nan 8.240 nan 0.000 0.446 259 I N 2.797 123.469 120.570 0.170 0.000 2.406 259 I HA 0.658 4.829 4.170 0.002 0.000 0.290 259 I C 0.165 176.332 176.117 0.083 0.000 0.999 259 I CA -0.982 60.414 61.300 0.160 0.000 1.124 259 I CB 1.033 39.201 38.000 0.279 0.000 1.289 259 I HN 0.708 nan 8.210 nan 0.000 0.441 260 A N 6.554 129.416 122.820 0.071 0.000 2.355 260 A HA 0.667 4.988 4.320 0.002 0.000 0.324 260 A C -0.627 176.995 177.584 0.063 0.000 1.117 260 A CA -0.580 51.483 52.037 0.042 0.000 0.785 260 A CB 2.102 21.127 19.000 0.042 0.000 1.254 260 A HN 0.646 nan 8.150 nan 0.000 0.453 261 Q N 0.900 120.729 119.800 0.048 0.000 2.293 261 Q HA 0.657 4.998 4.340 0.002 0.000 0.261 261 Q C -1.116 174.915 176.000 0.051 0.000 0.960 261 Q CA -0.422 55.429 55.803 0.079 0.000 0.882 261 Q CB 1.750 30.550 28.738 0.103 0.000 1.275 261 Q HN 1.002 nan 8.270 nan 0.000 0.445 262 A N 2.799 125.654 122.820 0.058 0.000 2.393 262 A HA 0.817 5.137 4.320 0.002 0.000 0.306 262 A C -1.179 176.452 177.584 0.077 0.000 1.050 262 A CA -0.294 51.707 52.037 -0.061 0.000 0.724 262 A CB 1.413 20.278 19.000 -0.224 0.000 1.248 262 A HN 0.826 nan 8.150 nan 0.000 0.424 263 S N 1.051 116.811 115.700 0.101 0.000 2.558 263 S HA 0.711 5.182 4.470 0.002 0.000 0.277 263 S C -3.457 171.241 174.600 0.164 0.000 1.143 263 S CA -1.267 57.023 58.200 0.150 0.000 0.865 263 S CB 1.223 64.512 63.200 0.148 0.000 1.102 263 S HN 0.350 nan 8.310 nan 0.000 0.454 264 P HA 0.287 nan 4.420 nan 0.000 0.265 264 P C -2.566 174.792 177.300 0.097 0.000 1.193 264 P CA -0.630 62.502 63.100 0.054 0.000 0.765 264 P CB -0.679 31.035 31.700 0.024 0.000 0.823 265 P HA -0.011 nan 4.420 nan 0.000 0.256 265 P C -0.601 176.712 177.300 0.022 0.000 1.173 265 P CA 1.219 64.372 63.100 0.088 0.000 0.768 265 P CB 0.074 31.807 31.700 0.055 0.000 0.758 266 D N 3.226 123.616 120.400 -0.017 0.000 2.400 266 D HA 0.087 4.728 4.640 0.002 0.000 0.197 266 D C 0.528 176.794 176.300 -0.056 0.000 1.295 266 D CA -0.357 53.629 54.000 -0.024 0.000 0.878 266 D CB 0.660 41.455 40.800 -0.007 0.000 1.659 266 D HN 0.063 nan 8.370 nan 0.000 0.546 267 M N 1.985 121.555 119.600 -0.051 0.000 2.374 267 M HA -0.027 4.454 4.480 0.002 0.000 0.264 267 M C 1.767 178.038 176.300 -0.049 0.000 1.067 267 M CA 1.067 56.330 55.300 -0.062 0.000 1.103 267 M CB 0.168 32.735 32.600 -0.054 0.000 1.402 267 M HN 0.259 nan 8.290 nan 0.000 0.444 268 K N 0.141 120.522 120.400 -0.031 0.000 2.147 268 K HA -0.154 4.166 4.320 0.002 0.000 0.205 268 K C 1.844 178.440 176.600 -0.007 0.000 1.049 268 K CA 0.951 57.227 56.287 -0.017 0.000 0.936 268 K CB -0.276 32.224 32.500 -0.001 0.000 0.722 268 K HN 0.209 nan 8.250 nan 0.000 0.446 269 L N 2.191 123.405 121.223 -0.015 0.000 1.955 269 L HA -0.132 4.208 4.340 0.002 0.000 0.213 269 L C -1.202 175.671 176.870 0.005 0.000 1.072 269 L CA 1.975 56.813 54.840 -0.003 0.000 0.755 269 L CB -1.078 40.967 42.059 -0.023 0.000 0.888 269 L HN 0.050 nan 8.230 nan 0.000 0.432 270 P HA -0.153 nan 4.420 nan 0.000 0.218 270 P C 2.155 179.457 177.300 0.005 0.000 1.149 270 P CA 1.711 64.806 63.100 -0.009 0.000 0.817 270 P CB -0.058 31.608 31.700 -0.056 0.000 0.785 271 I N 0.810 121.368 120.570 -0.020 0.000 2.202 271 I HA -0.232 3.939 4.170 0.002 0.000 0.242 271 I C 2.763 178.862 176.117 -0.031 0.000 1.091 271 I CA 1.978 63.256 61.300 -0.037 0.000 1.368 271 I CB -0.767 37.199 38.000 -0.057 0.000 1.058 271 I HN 0.066 nan 8.210 nan 0.000 0.410 272 S N 1.098 116.798 115.700 0.001 0.000 2.368 272 S HA -0.205 4.266 4.470 0.002 0.000 0.225 272 S C 2.010 176.689 174.600 0.131 0.000 1.030 272 S CA 1.001 59.226 58.200 0.043 0.000 0.999 272 S CB -0.802 62.453 63.200 0.093 0.000 0.844 272 S HN 0.334 nan 8.310 nan 0.000 0.459 273 L N 2.039 123.353 121.223 0.152 0.000 2.093 273 L HA 0.271 4.611 4.340 0.002 0.000 0.208 273 L C 2.704 179.774 176.870 0.334 0.000 1.085 273 L CA 1.453 56.450 54.840 0.261 0.000 0.755 273 L CB -1.328 40.903 42.059 0.286 0.000 0.904 273 L HN 0.385 nan 8.230 nan 0.000 0.435 274 A N -0.641 122.286 122.820 0.179 0.000 1.902 274 A HA -0.158 4.163 4.320 0.002 0.000 0.217 274 A C 2.251 179.908 177.584 0.122 0.000 1.181 274 A CA 1.887 53.990 52.037 0.110 0.000 0.623 274 A CB -0.772 18.227 19.000 -0.002 0.000 0.818 274 A HN 0.469 nan 8.150 nan 0.000 0.443 275 L N -1.053 120.196 121.223 0.043 0.000 2.056 275 L HA -0.091 4.250 4.340 0.002 0.000 0.207 275 L C 2.613 179.649 176.870 0.276 0.000 1.078 275 L CA 1.225 56.042 54.840 -0.038 0.000 0.749 275 L CB -0.591 41.147 42.059 -0.534 0.000 0.901 275 L HN 0.501 nan 8.230 nan 0.000 0.433 276 G N -1.929 107.119 108.800 0.413 0.000 2.880 276 G HA2 -0.148 3.813 3.960 0.002 0.000 0.209 276 G HA3 -0.148 3.813 3.960 0.002 0.000 0.209 276 G C 0.473 175.540 174.900 0.278 0.000 1.157 276 G CA -0.546 44.826 45.100 0.453 0.000 0.779 276 G HN 0.226 nan 8.290 nan 0.000 0.539 277 W N 2.544 123.915 121.300 0.119 0.000 2.484 277 W HA 0.015 4.675 4.660 0.001 0.000 0.337 277 W C -1.427 175.132 176.519 0.066 0.000 1.214 277 W CA -0.782 56.610 57.345 0.078 0.000 1.296 277 W CB 0.901 30.398 29.460 0.062 0.000 1.174 277 W HN 0.118 nan 8.180 nan 0.000 0.564 278 P HA 0.036 nan 4.420 nan 0.000 0.255 278 P C 0.239 177.176 177.300 -0.605 0.000 1.248 278 P CA 0.547 62.959 63.100 -1.147 0.000 0.807 278 P CB 0.153 31.342 31.700 -0.851 0.000 1.150 279 R N 1.541 121.890 120.500 -0.250 0.000 2.221 279 R HA 0.281 4.622 4.340 0.002 0.000 0.327 279 R C 0.544 176.815 176.300 -0.048 0.000 1.033 279 R CA -0.464 55.555 56.100 -0.136 0.000 0.887 279 R CB 0.962 31.213 30.300 -0.081 0.000 1.057 279 R HN 0.183 nan 8.270 nan 0.000 0.455 280 R N 1.140 121.610 120.500 -0.051 0.000 2.734 280 R HA 0.116 4.457 4.340 0.002 0.000 0.266 280 R C -0.111 176.214 176.300 0.041 0.000 1.044 280 R CA -0.143 55.967 56.100 0.016 0.000 1.128 280 R CB 0.542 30.845 30.300 0.006 0.000 1.010 280 R HN 0.217 nan 8.270 nan 0.000 0.461 281 V N 2.207 122.172 119.914 0.086 0.000 2.333 281 V HA 0.047 4.167 4.120 0.002 0.000 0.274 281 V C 0.485 176.620 176.094 0.067 0.000 1.028 281 V CA -0.392 61.966 62.300 0.096 0.000 0.851 281 V CB 1.314 33.254 31.823 0.195 0.000 1.000 281 V HN 0.778 nan 8.190 nan 0.000 0.456 282 S N 4.259 119.982 115.700 0.040 0.000 2.546 282 S HA 0.350 4.821 4.470 0.002 0.000 0.290 282 S C 1.369 175.994 174.600 0.043 0.000 1.290 282 S CA 0.913 59.133 58.200 0.034 0.000 1.069 282 S CB 0.039 63.249 63.200 0.018 0.000 0.846 282 S HN 1.895 nan 8.310 nan 0.000 0.495 283 G N 3.203 112.028 108.800 0.042 0.000 2.143 283 G HA2 -0.250 3.711 3.960 0.002 0.000 0.248 283 G HA3 -0.250 3.711 3.960 0.002 0.000 0.248 283 G C 0.906 175.834 174.900 0.047 0.000 0.991 283 G CA 0.434 45.559 45.100 0.042 0.000 0.689 283 G HN 1.303 nan 8.290 nan 0.000 0.522 284 A N -0.886 121.967 122.820 0.054 0.000 1.902 284 A HA 0.589 4.910 4.320 0.002 0.000 0.217 284 A C 1.601 179.208 177.584 0.039 0.000 1.181 284 A CA 2.468 54.538 52.037 0.055 0.000 0.623 284 A CB -0.109 18.929 19.000 0.064 0.000 0.818 284 A HN 2.364 nan 8.150 nan 0.000 0.443 285 A N -2.694 120.148 122.820 0.037 0.000 2.602 285 A HA 0.696 5.017 4.320 0.002 0.000 0.290 285 A C -0.172 177.432 177.584 0.033 0.000 1.114 285 A CA -0.135 51.920 52.037 0.029 0.000 0.683 285 A CB 0.159 19.171 19.000 0.020 0.000 1.281 285 A HN 1.461 nan 8.150 nan 0.000 0.416 286 A N 0.256 123.093 122.820 0.028 0.000 2.425 286 A HA 0.635 4.956 4.320 0.002 0.000 0.249 286 A C 0.721 178.324 177.584 0.032 0.000 1.084 286 A CA 0.426 52.480 52.037 0.029 0.000 0.781 286 A CB -0.177 18.837 19.000 0.022 0.000 1.019 286 A HN 2.341 nan 8.150 nan 0.000 0.490 287 A N 1.160 124.002 122.820 0.037 0.000 2.287 287 A HA 0.461 4.782 4.320 0.002 0.000 0.273 287 A C 0.512 178.093 177.584 -0.006 0.000 1.091 287 A CA -0.311 51.750 52.037 0.041 0.000 0.817 287 A CB -0.155 18.884 19.000 0.065 0.000 1.069 287 A HN 1.013 nan 8.150 nan 0.000 0.492 288 C N 1.570 120.852 119.300 -0.031 0.000 2.538 288 C HA 0.155 4.616 4.460 0.002 0.000 0.408 288 C C 0.550 175.294 174.990 -0.411 0.000 1.421 288 C CA 0.371 59.257 59.018 -0.221 0.000 1.642 288 C CB -1.076 26.514 27.740 -0.250 0.000 2.553 288 C HN 0.789 nan 8.230 nan 0.000 0.604 289 D N 1.247 121.392 120.400 -0.424 0.000 2.303 289 D HA 0.344 4.985 4.640 0.002 0.000 0.236 289 D C -0.172 175.854 176.300 -0.456 0.000 1.068 289 D CA -0.478 53.347 54.000 -0.291 0.000 0.830 289 D CB 0.540 41.311 40.800 -0.049 0.000 1.109 289 D HN 0.495 nan 8.370 nan 0.000 0.496 290 F N 1.617 121.509 119.950 -0.097 0.000 2.641 290 F HA 0.169 4.698 4.527 0.004 0.000 0.302 290 F C 1.585 177.280 175.800 -0.175 0.000 1.098 290 F CA -0.236 57.680 58.000 -0.140 0.000 1.318 290 F CB 0.201 39.106 39.000 -0.158 0.000 1.035 290 F HN 0.497 nan 8.300 nan 0.000 0.551 291 H N -1.415 117.718 119.070 0.104 0.000 2.529 291 H HA 0.009 4.566 4.556 0.002 0.000 0.277 291 H C 1.185 176.540 175.328 0.044 0.000 0.999 291 H CA 1.009 57.098 56.048 0.069 0.000 1.256 291 H CB 0.247 30.036 29.762 0.045 0.000 1.402 291 H HN 0.036 nan 8.280 nan 0.000 0.566 292 T N -0.044 114.585 114.554 0.124 0.000 2.829 292 T HA 0.641 4.992 4.350 0.002 0.000 0.280 292 T C -0.095 174.635 174.700 0.050 0.000 0.999 292 T CA -0.803 61.341 62.100 0.074 0.000 0.983 292 T CB 1.031 69.931 68.868 0.054 0.000 0.968 292 T HN 0.286 nan 8.240 nan 0.000 0.446 293 A N 3.551 126.393 122.820 0.037 0.000 2.498 293 A HA 0.606 4.927 4.320 0.002 0.000 0.239 293 A C 0.644 178.234 177.584 0.010 0.000 1.068 293 A CA 0.114 52.162 52.037 0.019 0.000 0.766 293 A CB -0.305 18.701 19.000 0.010 0.000 1.003 293 A HN 1.587 nan 8.150 nan 0.000 0.497 294 S N 0.234 115.926 115.700 -0.015 0.000 2.625 294 S HA 0.805 5.276 4.470 0.002 0.000 0.271 294 S C -0.637 173.918 174.600 -0.076 0.000 1.161 294 S CA -0.018 58.174 58.200 -0.013 0.000 0.820 294 S CB 1.318 64.540 63.200 0.035 0.000 1.137 294 S HN 2.082 nan 8.310 nan 0.000 0.470 295 S N 0.301 115.991 115.700 -0.017 0.000 2.536 295 S HA 0.760 5.231 4.470 0.002 0.000 0.287 295 S C -1.846 172.856 174.600 0.169 0.000 1.101 295 S CA -0.693 57.489 58.200 -0.030 0.000 0.950 295 S CB 0.778 63.979 63.200 0.001 0.000 1.056 295 S HN 0.754 nan 8.310 nan 0.000 0.481 296 W N 1.883 123.185 121.300 0.003 0.000 2.318 296 W HA 0.490 5.151 4.660 0.002 0.000 0.315 296 W C -0.103 176.282 176.519 -0.223 0.000 1.033 296 W CA -1.139 56.181 57.345 -0.042 0.000 1.275 296 W CB 0.184 29.642 29.460 -0.003 0.000 1.250 296 W HN 0.752 nan 8.180 nan 0.000 0.421 297 E N 2.238 122.402 120.200 -0.059 0.000 2.191 297 E HA 0.562 4.913 4.350 0.002 0.000 0.278 297 E C -1.125 175.255 176.600 -0.367 0.000 0.972 297 E CA -0.682 55.640 56.400 -0.130 0.000 0.804 297 E CB 1.506 31.185 29.700 -0.035 0.000 1.110 297 E HN 0.053 nan 8.360 nan 0.000 0.394 298 F N 1.517 121.570 119.950 0.171 0.000 2.532 298 F HA 0.354 4.882 4.527 0.001 0.000 0.321 298 F C 0.187 176.041 175.800 0.089 0.000 1.089 298 F CA -0.827 57.247 58.000 0.124 0.000 0.926 298 F CB 1.743 40.787 39.000 0.073 0.000 1.168 298 F HN 0.377 nan 8.300 nan 0.000 0.459 299 E N 2.004 122.356 120.200 0.253 0.000 2.390 299 E HA 0.517 4.868 4.350 0.002 0.000 0.277 299 E C -3.282 173.404 176.600 0.144 0.000 0.939 299 E CA -2.463 54.037 56.400 0.167 0.000 0.769 299 E CB 2.572 32.344 29.700 0.122 0.000 1.251 299 E HN 0.144 nan 8.360 nan 0.000 0.450 300 P HA 0.057 nan 4.420 nan 0.000 0.272 300 P C -0.498 176.864 177.300 0.103 0.000 1.223 300 P CA -0.602 62.558 63.100 0.100 0.000 0.784 300 P CB 0.669 32.421 31.700 0.087 0.000 0.923 301 L N 2.176 123.457 121.223 0.097 0.000 2.380 301 L HA 0.225 4.566 4.340 0.002 0.000 0.273 301 L C 0.243 177.210 176.870 0.161 0.000 1.138 301 L CA 0.056 54.962 54.840 0.111 0.000 0.832 301 L CB -0.293 41.817 42.059 0.086 0.000 1.124 301 L HN 0.223 nan 8.230 nan 0.000 0.454 302 D N 2.429 122.975 120.400 0.242 0.000 2.383 302 D HA 0.023 4.664 4.640 0.002 0.000 0.245 302 D C 1.208 177.663 176.300 0.259 0.000 1.263 302 D CA 0.524 54.671 54.000 0.245 0.000 0.936 302 D CB 0.797 41.764 40.800 0.278 0.000 1.053 302 D HN 0.751 nan 8.370 nan 0.000 0.507 303 T N -0.000 114.656 114.554 0.170 0.000 3.035 303 T HA -0.109 4.242 4.350 0.002 0.000 0.268 303 T C 1.179 175.938 174.700 0.100 0.000 1.109 303 T CA 0.467 62.656 62.100 0.148 0.000 1.119 303 T CB 0.151 69.083 68.868 0.107 0.000 0.900 303 T HN 0.147 nan 8.240 nan 0.000 0.503 304 D N 1.174 121.616 120.400 0.071 0.000 2.144 304 D HA -0.016 4.625 4.640 0.002 0.000 0.200 304 D C 2.175 178.460 176.300 -0.025 0.000 0.978 304 D CA 0.814 54.830 54.000 0.026 0.000 0.833 304 D CB -0.053 40.760 40.800 0.022 0.000 0.961 304 D HN 0.368 nan 8.370 nan 0.000 0.470 305 V N -0.348 119.529 119.914 -0.061 0.000 2.599 305 V HA -0.021 4.100 4.120 0.002 0.000 0.245 305 V C 0.538 176.319 176.094 -0.521 0.000 1.046 305 V CA 0.770 62.890 62.300 -0.300 0.000 1.065 305 V CB -0.102 31.505 31.823 -0.360 0.000 0.703 305 V HN 0.007 nan 8.190 nan 0.000 0.464 306 F N 1.710 121.705 119.950 0.076 0.000 2.453 306 F HA 0.415 4.943 4.527 0.001 0.000 0.358 306 F C -1.830 174.003 175.800 0.055 0.000 1.129 306 F CA -1.819 56.222 58.000 0.069 0.000 1.200 306 F CB 1.171 40.224 39.000 0.087 0.000 1.431 306 F HN 0.049 nan 8.300 nan 0.000 0.503 307 P HA 0.061 nan 4.420 nan 0.000 0.253 307 P C 1.209 178.586 177.300 0.128 0.000 1.260 307 P CA 0.430 63.599 63.100 0.115 0.000 0.800 307 P CB 0.434 32.175 31.700 0.068 0.000 1.162 308 A N 0.383 123.297 122.820 0.156 0.000 1.978 308 A HA -0.111 4.210 4.320 0.002 0.000 0.220 308 A C 2.220 179.926 177.584 0.204 0.000 1.170 308 A CA 1.689 53.837 52.037 0.185 0.000 0.636 308 A CB -1.430 17.668 19.000 0.164 0.000 0.810 308 A HN 0.107 nan 8.150 nan 0.000 0.448 309 V N 0.173 120.171 119.914 0.140 0.000 2.323 309 V HA -0.159 3.961 4.120 0.002 0.000 0.244 309 V C 2.453 178.571 176.094 0.039 0.000 1.041 309 V CA 1.800 64.151 62.300 0.085 0.000 1.025 309 V CB -0.736 31.136 31.823 0.082 0.000 0.656 309 V HN 0.507 nan 8.190 nan 0.000 0.451 310 E N 0.469 120.704 120.200 0.058 0.000 2.097 310 E HA -0.218 4.133 4.350 0.002 0.000 0.196 310 E C 2.210 178.814 176.600 0.006 0.000 1.000 310 E CA 1.286 57.704 56.400 0.031 0.000 0.804 310 E CB -0.433 29.299 29.700 0.053 0.000 0.740 310 E HN 0.503 nan 8.360 nan 0.000 0.454 311 L N 0.423 121.679 121.223 0.055 0.000 2.093 311 L HA -0.120 4.221 4.340 0.002 0.000 0.208 311 L C 2.534 179.346 176.870 -0.098 0.000 1.085 311 L CA 0.962 55.849 54.840 0.079 0.000 0.755 311 L CB -0.454 41.738 42.059 0.221 0.000 0.904 311 L HN 0.067 nan 8.230 nan 0.000 0.435 312 A N 0.077 122.727 122.820 -0.283 0.000 1.902 312 A HA -0.210 4.111 4.320 0.002 0.000 0.217 312 A C 2.381 179.650 177.584 -0.524 0.000 1.181 312 A CA 1.443 53.037 52.037 -0.738 0.000 0.623 312 A CB -0.448 18.226 19.000 -0.545 0.000 0.818 312 A HN 0.307 nan 8.150 nan 0.000 0.443 313 R N -0.681 119.603 120.500 -0.360 0.000 2.081 313 R HA -0.163 4.178 4.340 0.002 0.000 0.235 313 R C 2.500 178.489 176.300 -0.517 0.000 1.131 313 R CA 1.715 57.515 56.100 -0.501 0.000 0.960 313 R CB -0.372 29.814 30.300 -0.190 0.000 0.856 313 R HN 0.700 nan 8.270 nan 0.000 0.436 314 Q N 0.028 119.663 119.800 -0.276 0.000 2.061 314 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 314 Q C 2.235 178.109 176.000 -0.209 0.000 0.984 314 Q CA 1.756 57.452 55.803 -0.178 0.000 0.846 314 Q CB -0.203 28.512 28.738 -0.038 0.000 0.902 314 Q HN 0.365 nan 8.270 nan 0.000 0.421 315 A N 0.866 123.546 122.820 -0.233 0.000 1.877 315 A HA -0.137 4.184 4.320 0.002 0.000 0.216 315 A C 2.304 179.724 177.584 -0.274 0.000 1.186 315 A CA 1.743 53.663 52.037 -0.194 0.000 0.620 315 A CB -1.285 17.601 19.000 -0.191 0.000 0.822 315 A HN 0.498 nan 8.150 nan 0.000 0.443 316 G N -0.810 107.678 108.800 -0.520 0.000 2.418 316 G HA2 -0.083 3.877 3.960 0.002 0.000 0.217 316 G HA3 -0.083 3.877 3.960 0.002 0.000 0.217 316 G C 1.501 176.103 174.900 -0.497 0.000 1.158 316 G CA 1.171 45.903 45.100 -0.613 0.000 0.771 316 G HN 0.316 nan 8.290 nan 0.000 0.545 317 V N 1.445 121.000 119.914 -0.599 0.000 2.427 317 V HA -0.101 4.020 4.120 0.002 0.000 0.248 317 V C 3.301 179.322 176.094 -0.121 0.000 1.051 317 V CA 1.906 64.050 62.300 -0.261 0.000 1.048 317 V CB -0.646 31.046 31.823 -0.219 0.000 0.666 317 V HN 0.465 nan 8.190 nan 0.000 0.456 318 A N -0.900 121.846 122.820 -0.123 0.000 1.972 318 A HA 0.266 4.586 4.320 0.002 0.000 0.219 318 A C 1.654 179.221 177.584 -0.028 0.000 1.169 318 A CA 1.591 53.595 52.037 -0.056 0.000 0.635 318 A CB -0.867 18.110 19.000 -0.038 0.000 0.810 318 A HN 1.192 nan 8.150 nan 0.000 0.446 319 G N -2.776 106.005 108.800 -0.031 0.000 2.642 319 G HA2 0.280 4.241 3.960 0.002 0.000 0.231 319 G HA3 0.280 4.241 3.960 0.002 0.000 0.231 319 G C 1.196 176.113 174.900 0.028 0.000 1.338 319 G CA 0.553 45.661 45.100 0.014 0.000 0.883 319 G HN 2.336 nan 8.290 nan 0.000 0.570 320 G N -2.050 106.775 108.800 0.041 0.000 2.565 320 G HA2 -0.156 3.805 3.960 0.002 0.000 0.295 320 G HA3 -0.156 3.805 3.960 0.002 0.000 0.295 320 G C 1.305 176.241 174.900 0.061 0.000 1.165 320 G CA 1.631 46.762 45.100 0.051 0.000 0.977 320 G HN 2.194 nan 8.290 nan 0.000 0.546 321 C N 1.606 120.961 119.300 0.092 0.000 2.780 321 C HA 0.420 4.881 4.460 0.002 0.000 0.287 321 C C 2.703 177.730 174.990 0.062 0.000 1.288 321 C CA 0.651 59.715 59.018 0.076 0.000 1.713 321 C CB -1.128 26.677 27.740 0.108 0.000 1.955 321 C HN 0.512 nan 8.230 nan 0.000 0.613 322 M N 1.534 121.176 119.600 0.070 0.000 2.229 322 M HA -0.079 4.402 4.480 0.002 0.000 0.264 322 M C 2.412 178.747 176.300 0.059 0.000 1.063 322 M CA 1.857 57.197 55.300 0.067 0.000 1.114 322 M CB -1.735 30.889 32.600 0.040 0.000 1.387 322 M HN 0.647 nan 8.290 nan 0.000 0.420 323 T N -1.416 113.156 114.554 0.031 0.000 2.904 323 T HA 0.095 4.446 4.350 0.002 0.000 0.267 323 T C 1.951 176.709 174.700 0.096 0.000 1.059 323 T CA 1.101 63.226 62.100 0.041 0.000 1.137 323 T CB -0.461 68.405 68.868 -0.003 0.000 0.879 323 T HN 0.292 nan 8.240 nan 0.000 0.467 324 A N 1.321 124.168 122.820 0.046 0.000 1.902 324 A HA 0.055 4.376 4.320 0.002 0.000 0.217 324 A C 2.603 180.194 177.584 0.011 0.000 1.181 324 A CA 1.610 53.655 52.037 0.013 0.000 0.623 324 A CB -1.148 17.827 19.000 -0.043 0.000 0.818 324 A HN 0.408 nan 8.150 nan 0.000 0.443 325 V N -1.394 118.531 119.914 0.018 0.000 2.261 325 V HA -0.302 3.819 4.120 0.002 0.000 0.246 325 V C 2.322 178.474 176.094 0.096 0.000 1.047 325 V CA 2.160 64.489 62.300 0.048 0.000 1.015 325 V CB -1.110 30.767 31.823 0.090 0.000 0.642 325 V HN 0.714 nan 8.190 nan 0.000 0.446 326 Y N 1.793 122.091 120.300 -0.003 0.000 2.102 326 Y HA -0.364 4.187 4.550 0.002 0.000 0.280 326 Y C 2.538 178.426 175.900 -0.020 0.000 1.178 326 Y CA 2.581 60.673 58.100 -0.014 0.000 1.146 326 Y CB -0.356 38.093 38.460 -0.019 0.000 0.968 326 Y HN 0.383 nan 8.280 nan 0.000 0.504 327 N N 0.054 118.825 118.700 0.119 0.000 2.216 327 N HA -0.096 4.645 4.740 0.002 0.000 0.183 327 N C 1.793 177.270 175.510 -0.055 0.000 1.017 327 N CA 1.423 54.486 53.050 0.022 0.000 0.861 327 N CB -0.542 38.010 38.487 0.108 0.000 0.986 327 N HN 0.460 nan 8.380 nan 0.000 0.428 328 A N 0.334 123.132 122.820 -0.037 0.000 1.930 328 A HA 0.115 4.436 4.320 0.002 0.000 0.217 328 A C 2.320 179.857 177.584 -0.077 0.000 1.175 328 A CA 1.724 53.729 52.037 -0.053 0.000 0.627 328 A CB -1.147 17.823 19.000 -0.049 0.000 0.815 328 A HN 0.403 nan 8.150 nan 0.000 0.443 329 A N 0.485 123.251 122.820 -0.090 0.000 1.902 329 A HA -0.242 4.079 4.320 0.002 0.000 0.217 329 A C 1.960 179.449 177.584 -0.159 0.000 1.181 329 A CA 2.187 54.154 52.037 -0.117 0.000 0.623 329 A CB -0.819 18.114 19.000 -0.113 0.000 0.818 329 A HN 0.646 nan 8.150 nan 0.000 0.443 330 N N -0.273 118.292 118.700 -0.224 0.000 2.069 330 N HA -0.217 4.524 4.740 0.002 0.000 0.191 330 N C 1.657 177.092 175.510 -0.124 0.000 1.031 330 N CA 2.097 55.014 53.050 -0.222 0.000 0.852 330 N CB -0.313 38.001 38.487 -0.290 0.000 1.018 330 N HN 0.542 nan 8.380 nan 0.000 0.423 331 E N -0.150 119.994 120.200 -0.094 0.000 2.070 331 E HA -0.225 4.125 4.350 0.002 0.000 0.197 331 E C 1.729 178.300 176.600 -0.048 0.000 1.004 331 E CA 1.377 57.744 56.400 -0.056 0.000 0.805 331 E CB -0.193 29.480 29.700 -0.045 0.000 0.744 331 E HN 0.389 nan 8.360 nan 0.000 0.451 332 E N -0.158 120.005 120.200 -0.062 0.000 2.028 332 E HA -0.094 4.257 4.350 0.002 0.000 0.191 332 E C 1.814 178.387 176.600 -0.046 0.000 0.988 332 E CA 1.473 57.840 56.400 -0.055 0.000 0.799 332 E CB -0.465 29.193 29.700 -0.070 0.000 0.755 332 E HN 0.272 nan 8.360 nan 0.000 0.447 333 A N 0.756 123.537 122.820 -0.065 0.000 1.902 333 A HA -0.079 4.242 4.320 0.002 0.000 0.217 333 A C 2.421 180.003 177.584 -0.004 0.000 1.181 333 A CA 2.283 54.288 52.037 -0.055 0.000 0.623 333 A CB -1.033 17.905 19.000 -0.105 0.000 0.818 333 A HN 0.371 nan 8.150 nan 0.000 0.443 334 A N -0.210 122.605 122.820 -0.009 0.000 1.898 334 A HA 0.206 4.527 4.320 0.002 0.000 0.216 334 A C 2.510 180.162 177.584 0.114 0.000 1.181 334 A CA 1.959 54.035 52.037 0.066 0.000 0.620 334 A CB -1.045 17.971 19.000 0.027 0.000 0.819 334 A HN 1.087 nan 8.150 nan 0.000 0.442 335 A N -0.084 122.763 122.820 0.044 0.000 1.940 335 A HA 0.107 4.428 4.320 0.002 0.000 0.219 335 A C 2.458 180.054 177.584 0.020 0.000 1.176 335 A CA 2.173 54.224 52.037 0.024 0.000 0.631 335 A CB -0.912 18.087 19.000 -0.002 0.000 0.814 335 A HN 1.047 nan 8.150 nan 0.000 0.446 336 A N -1.192 121.647 122.820 0.031 0.000 1.930 336 A HA 0.041 4.362 4.320 0.002 0.000 0.217 336 A C 2.005 179.628 177.584 0.064 0.000 1.175 336 A CA 1.487 53.541 52.037 0.028 0.000 0.627 336 A CB -0.667 18.344 19.000 0.018 0.000 0.815 336 A HN 0.741 nan 8.150 nan 0.000 0.443 337 F N 0.885 120.827 119.950 -0.014 0.000 2.102 337 F HA -0.133 4.395 4.527 0.002 0.000 0.298 337 F C 1.766 177.585 175.800 0.032 0.000 1.105 337 F CA 1.714 59.724 58.000 0.017 0.000 1.239 337 F CB -0.460 38.562 39.000 0.035 0.000 0.991 337 F HN 0.123 nan 8.300 nan 0.000 0.474 338 L N 0.076 121.159 121.223 -0.233 0.000 2.265 338 L HA -0.152 4.189 4.340 0.002 0.000 0.215 338 L C 2.435 179.165 176.870 -0.233 0.000 1.117 338 L CA 1.006 55.659 54.840 -0.313 0.000 0.782 338 L CB -0.983 41.021 42.059 -0.092 0.000 0.914 338 L HN 0.328 nan 8.230 nan 0.000 0.441 339 A N -0.743 121.989 122.820 -0.148 0.000 2.275 339 A HA 0.353 4.674 4.320 0.002 0.000 0.212 339 A C 1.695 179.218 177.584 -0.102 0.000 1.201 339 A CA 0.616 52.592 52.037 -0.101 0.000 0.843 339 A CB -0.139 18.828 19.000 -0.055 0.000 0.873 339 A HN 0.462 nan 8.150 nan 0.000 0.492 340 G N -0.420 108.294 108.800 -0.143 0.000 2.147 340 G HA2 -0.278 3.683 3.960 0.002 0.000 0.244 340 G HA3 -0.278 3.683 3.960 0.002 0.000 0.244 340 G C 0.895 175.778 174.900 -0.028 0.000 1.005 340 G CA 0.575 45.617 45.100 -0.096 0.000 0.713 340 G HN 0.530 nan 8.290 nan 0.000 0.515 341 R N -0.442 120.052 120.500 -0.011 0.000 2.210 341 R HA 0.390 4.731 4.340 0.002 0.000 0.203 341 R C 1.484 177.804 176.300 0.033 0.000 1.010 341 R CA 1.359 57.463 56.100 0.007 0.000 1.008 341 R CB 0.161 30.459 30.300 -0.002 0.000 0.923 341 R HN 0.792 nan 8.270 nan 0.000 0.469 342 I N -4.531 116.087 120.570 0.079 0.000 3.095 342 I HA 0.594 4.765 4.170 0.002 0.000 0.310 342 I C -0.243 176.010 176.117 0.226 0.000 1.196 342 I CA -1.410 59.953 61.300 0.107 0.000 0.985 342 I CB 1.878 39.922 38.000 0.073 0.000 1.250 342 I HN -0.158 nan 8.210 nan 0.000 0.446 343 G N 0.861 109.767 108.800 0.176 0.000 2.528 343 G HA2 0.293 4.254 3.960 0.002 0.000 0.289 343 G HA3 0.293 4.254 3.960 0.002 0.000 0.289 343 G C -0.107 174.867 174.900 0.123 0.000 1.192 343 G CA -0.477 44.767 45.100 0.239 0.000 0.921 343 G HN 0.779 nan 8.290 nan 0.000 0.512 344 F N 1.713 121.538 119.950 -0.209 0.000 2.095 344 F HA -0.033 4.495 4.527 0.001 0.000 0.298 344 F C 0.005 175.587 175.800 -0.364 0.000 1.104 344 F CA 1.686 59.273 58.000 -0.689 0.000 1.232 344 F CB -0.479 38.090 39.000 -0.718 0.000 0.987 344 F HN 0.305 nan 8.300 nan 0.000 0.475 345 P HA -0.105 nan 4.420 nan 0.000 0.222 345 P C 1.220 178.378 177.300 -0.235 0.000 1.147 345 P CA 1.806 64.777 63.100 -0.215 0.000 0.790 345 P CB -0.357 31.284 31.700 -0.098 0.000 0.780 346 A N -1.076 121.631 122.820 -0.187 0.000 2.168 346 A HA -0.076 4.245 4.320 0.002 0.000 0.215 346 A C 2.009 179.483 177.584 -0.183 0.000 1.152 346 A CA 0.667 52.619 52.037 -0.142 0.000 0.716 346 A CB -1.380 17.576 19.000 -0.072 0.000 0.794 346 A HN 0.130 nan 8.150 nan 0.000 0.465 347 I N -0.678 119.716 120.570 -0.293 0.000 2.113 347 I HA -0.217 3.954 4.170 0.002 0.000 0.238 347 I C 2.216 178.181 176.117 -0.254 0.000 1.070 347 I CA 1.384 62.510 61.300 -0.289 0.000 1.332 347 I CB -0.360 37.382 38.000 -0.430 0.000 1.044 347 I HN 0.148 nan 8.210 nan 0.000 0.402 348 V N 0.934 120.683 119.914 -0.275 0.000 2.667 348 V HA -0.097 4.024 4.120 0.002 0.000 0.252 348 V C 2.515 178.519 176.094 -0.150 0.000 1.065 348 V CA 1.708 63.891 62.300 -0.196 0.000 1.083 348 V CB -1.179 30.554 31.823 -0.149 0.000 0.692 348 V HN 0.577 nan 8.190 nan 0.000 0.468 349 G N 0.355 109.067 108.800 -0.146 0.000 2.446 349 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 349 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 349 G C 1.574 176.408 174.900 -0.111 0.000 1.168 349 G CA 1.118 46.154 45.100 -0.107 0.000 0.771 349 G HN 0.490 nan 8.290 nan 0.000 0.551 350 I N 0.430 120.925 120.570 -0.124 0.000 2.286 350 I HA -0.074 4.097 4.170 0.002 0.000 0.245 350 I C 2.649 178.683 176.117 -0.138 0.000 1.104 350 I CA 0.485 61.715 61.300 -0.117 0.000 1.397 350 I CB -0.170 37.766 38.000 -0.108 0.000 1.072 350 I HN 0.147 nan 8.210 nan 0.000 0.417 351 I N 0.920 121.387 120.570 -0.171 0.000 2.118 351 I HA -0.380 3.791 4.170 0.002 0.000 0.241 351 I C 2.818 178.826 176.117 -0.181 0.000 1.070 351 I CA 1.710 62.892 61.300 -0.198 0.000 1.327 351 I CB -0.574 37.250 38.000 -0.292 0.000 1.034 351 I HN 0.219 nan 8.210 nan 0.000 0.405 352 A N 0.433 123.127 122.820 -0.210 0.000 1.883 352 A HA -0.263 4.058 4.320 0.002 0.000 0.217 352 A C 1.975 179.217 177.584 -0.571 0.000 1.186 352 A CA 2.279 54.073 52.037 -0.405 0.000 0.624 352 A CB -0.689 18.172 19.000 -0.232 0.000 0.822 352 A HN 0.397 nan 8.150 nan 0.000 0.444 353 D N -0.408 119.848 120.400 -0.241 0.000 2.144 353 D HA -0.091 4.550 4.640 0.002 0.000 0.199 353 D C 2.069 178.343 176.300 -0.043 0.000 0.984 353 D CA 1.404 55.343 54.000 -0.102 0.000 0.834 353 D CB -0.416 40.357 40.800 -0.046 0.000 0.955 353 D HN 0.234 nan 8.370 nan 0.000 0.465 354 V N 1.131 121.014 119.914 -0.051 0.000 2.358 354 V HA -0.155 3.966 4.120 0.002 0.000 0.246 354 V C 2.615 178.816 176.094 0.179 0.000 1.047 354 V CA 0.873 63.205 62.300 0.052 0.000 1.035 354 V CB -0.309 31.516 31.823 0.004 0.000 0.658 354 V HN 0.221 nan 8.190 nan 0.000 0.452 355 L N -0.581 120.670 121.223 0.046 0.000 2.046 355 L HA -0.189 4.152 4.340 0.002 0.000 0.208 355 L C 2.667 179.643 176.870 0.178 0.000 1.077 355 L CA 1.656 56.554 54.840 0.097 0.000 0.747 355 L CB -0.605 41.458 42.059 0.007 0.000 0.896 355 L HN 0.454 nan 8.230 nan 0.000 0.432 356 H N -0.861 118.281 119.070 0.122 0.000 2.524 356 H HA 0.037 4.594 4.556 0.001 0.000 0.282 356 H C 1.891 177.288 175.328 0.115 0.000 1.016 356 H CA 0.833 56.936 56.048 0.091 0.000 1.270 356 H CB -0.073 29.727 29.762 0.063 0.000 1.394 356 H HN 0.340 nan 8.280 nan 0.000 0.568 357 A N 0.142 123.139 122.820 0.294 0.000 2.275 357 A HA 0.413 4.734 4.320 0.002 0.000 0.212 357 A C 1.953 179.746 177.584 0.348 0.000 1.201 357 A CA 0.615 52.846 52.037 0.324 0.000 0.843 357 A CB 0.005 19.228 19.000 0.371 0.000 0.873 357 A HN 0.308 nan 8.150 nan 0.000 0.492 358 A N -0.672 122.293 122.820 0.241 0.000 2.465 358 A HA 0.279 4.600 4.320 0.002 0.000 0.255 358 A C 0.848 178.386 177.584 -0.075 0.000 1.274 358 A CA 0.273 52.331 52.037 0.035 0.000 0.920 358 A CB -0.155 18.968 19.000 0.205 0.000 1.033 358 A HN 0.225 nan 8.150 nan 0.000 0.516 359 D N 1.065 121.429 120.400 -0.059 0.000 2.265 359 D HA -0.222 4.419 4.640 0.002 0.000 0.208 359 D C 2.244 178.424 176.300 -0.200 0.000 0.977 359 D CA 1.619 55.568 54.000 -0.085 0.000 0.871 359 D CB -0.113 40.655 40.800 -0.053 0.000 0.925 359 D HN 0.858 nan 8.370 nan 0.000 0.485 360 Q N -0.795 118.770 119.800 -0.392 0.000 2.226 360 Q HA -0.165 4.175 4.340 0.002 0.000 0.204 360 Q C 1.272 176.852 176.000 -0.700 0.000 0.975 360 Q CA 0.987 56.424 55.803 -0.611 0.000 0.866 360 Q CB -0.717 27.492 28.738 -0.883 0.000 0.915 360 Q HN 0.415 nan 8.270 nan 0.000 0.440 361 W N 0.307 121.439 121.300 -0.282 0.000 3.345 361 W HA 0.436 5.097 4.660 0.001 0.000 0.282 361 W C 1.797 178.239 176.519 -0.127 0.000 1.302 361 W CA -0.072 57.141 57.345 -0.219 0.000 1.724 361 W CB 0.349 29.648 29.460 -0.268 0.000 1.104 361 W HN 0.227 nan 8.180 nan 0.000 0.694 362 A N 0.036 122.865 122.820 0.013 0.000 2.206 362 A HA 0.082 4.403 4.320 0.002 0.000 0.211 362 A C 0.909 178.496 177.584 0.006 0.000 1.158 362 A CA 0.363 52.407 52.037 0.013 0.000 0.761 362 A CB -0.541 18.449 19.000 -0.017 0.000 0.801 362 A HN -0.030 nan 8.150 nan 0.000 0.473 363 V N 1.928 121.835 119.914 -0.012 0.000 2.740 363 V HA 0.017 4.138 4.120 0.002 0.000 0.303 363 V C 0.373 176.488 176.094 0.035 0.000 1.054 363 V CA -0.454 61.843 62.300 -0.006 0.000 1.106 363 V CB 0.527 32.327 31.823 -0.039 0.000 0.957 363 V HN 0.446 nan 8.190 nan 0.000 0.486 364 E N 5.448 125.663 120.200 0.025 0.000 2.384 364 E HA 0.180 4.531 4.350 0.002 0.000 0.266 364 E C -2.151 174.473 176.600 0.041 0.000 1.012 364 E CA -1.422 54.998 56.400 0.033 0.000 0.901 364 E CB 0.350 30.063 29.700 0.022 0.000 0.967 364 E HN 0.491 nan 8.360 nan 0.000 0.435 365 P HA 0.134 nan 4.420 nan 0.000 0.279 365 P C -0.304 177.015 177.300 0.031 0.000 1.239 365 P CA -0.148 62.983 63.100 0.051 0.000 0.789 365 P CB 1.268 32.996 31.700 0.048 0.000 0.933 366 A N 2.765 125.603 122.820 0.031 0.000 1.997 366 A HA 0.188 4.509 4.320 0.002 0.000 0.212 366 A C 1.048 178.642 177.584 0.016 0.000 1.178 366 A CA 1.423 53.472 52.037 0.019 0.000 0.698 366 A CB -0.528 18.483 19.000 0.017 0.000 0.842 366 A HN 0.684 nan 8.150 nan 0.000 0.458 367 T N -5.726 108.841 114.554 0.022 0.000 2.865 367 T HA 0.451 4.802 4.350 0.002 0.000 0.294 367 T C 0.747 175.456 174.700 0.015 0.000 1.119 367 T CA 0.106 62.215 62.100 0.016 0.000 1.007 367 T CB 1.192 70.071 68.868 0.018 0.000 1.225 367 T HN 0.004 nan 8.240 nan 0.000 0.515 368 V N 1.159 121.077 119.914 0.007 0.000 2.332 368 V HA -0.149 3.972 4.120 0.002 0.000 0.248 368 V C 2.443 178.540 176.094 0.004 0.000 1.055 368 V CA 2.238 64.539 62.300 0.001 0.000 1.038 368 V CB -0.826 30.995 31.823 -0.004 0.000 0.651 368 V HN 0.903 nan 8.190 nan 0.000 0.450 369 D N 0.037 120.445 120.400 0.013 0.000 2.133 369 D HA -0.189 4.452 4.640 0.002 0.000 0.195 369 D C 1.916 178.235 176.300 0.033 0.000 0.997 369 D CA 1.547 55.559 54.000 0.021 0.000 0.840 369 D CB -0.340 40.478 40.800 0.029 0.000 0.947 369 D HN 0.442 nan 8.370 nan 0.000 0.452 370 D N 0.025 120.454 120.400 0.048 0.000 2.104 370 D HA -0.117 4.524 4.640 0.002 0.000 0.194 370 D C 2.310 178.632 176.300 0.036 0.000 0.994 370 D CA 0.534 54.586 54.000 0.087 0.000 0.830 370 D CB -0.314 40.542 40.800 0.092 0.000 0.959 370 D HN 0.111 nan 8.370 nan 0.000 0.452 371 V N 1.052 120.965 119.914 -0.002 0.000 2.358 371 V HA -0.198 3.923 4.120 0.002 0.000 0.246 371 V C 2.685 178.719 176.094 -0.100 0.000 1.047 371 V CA 1.040 63.310 62.300 -0.050 0.000 1.035 371 V CB -0.494 31.312 31.823 -0.028 0.000 0.658 371 V HN 0.192 nan 8.190 nan 0.000 0.452 372 L N -0.080 121.106 121.223 -0.062 0.000 2.079 372 L HA -0.209 4.132 4.340 0.002 0.000 0.210 372 L C 2.371 179.182 176.870 -0.099 0.000 1.081 372 L CA 1.586 56.387 54.840 -0.065 0.000 0.752 372 L CB -0.759 41.283 42.059 -0.027 0.000 0.896 372 L HN 0.352 nan 8.230 nan 0.000 0.433 373 D N 0.117 120.460 120.400 -0.094 0.000 2.117 373 D HA -0.135 4.506 4.640 0.002 0.000 0.198 373 D C 2.246 178.242 176.300 -0.507 0.000 0.982 373 D CA 1.443 55.380 54.000 -0.106 0.000 0.828 373 D CB -0.059 40.808 40.800 0.111 0.000 0.967 373 D HN 0.306 nan 8.370 nan 0.000 0.464 374 A N 0.788 123.054 122.820 -0.923 0.000 1.902 374 A HA -0.234 4.087 4.320 0.002 0.000 0.217 374 A C 2.129 179.306 177.584 -0.678 0.000 1.181 374 A CA 1.461 52.560 52.037 -1.562 0.000 0.623 374 A CB -0.613 17.744 19.000 -1.072 0.000 0.818 374 A HN 0.212 nan 8.150 nan 0.000 0.443 375 Q N -1.027 118.563 119.800 -0.350 0.000 2.050 375 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 375 Q C 2.383 178.319 176.000 -0.107 0.000 0.980 375 Q CA 1.641 57.343 55.803 -0.169 0.000 0.840 375 Q CB -0.222 28.447 28.738 -0.113 0.000 0.898 375 Q HN 0.692 nan 8.270 nan 0.000 0.424 376 R N 0.019 120.462 120.500 -0.096 0.000 2.096 376 R HA -0.225 4.116 4.340 0.002 0.000 0.240 376 R C 1.944 178.253 176.300 0.016 0.000 1.139 376 R CA 1.924 58.006 56.100 -0.030 0.000 0.952 376 R CB -0.436 29.864 30.300 0.000 0.000 0.854 376 R HN 0.408 nan 8.270 nan 0.000 0.436 377 W N 0.579 121.778 121.300 -0.168 0.000 2.335 377 W HA -0.191 4.470 4.660 0.001 0.000 0.311 377 W C 2.077 178.553 176.519 -0.071 0.000 1.213 377 W CA 2.149 59.458 57.345 -0.061 0.000 1.274 377 W CB -0.310 29.173 29.460 0.038 0.000 1.148 377 W HN 0.255 nan 8.180 nan 0.000 0.498 378 A N 0.494 123.425 122.820 0.185 0.000 1.898 378 A HA -0.147 4.174 4.320 0.002 0.000 0.216 378 A C 2.043 179.561 177.584 -0.111 0.000 1.181 378 A CA 1.595 53.677 52.037 0.076 0.000 0.620 378 A CB -0.786 18.275 19.000 0.102 0.000 0.819 378 A HN 0.353 nan 8.150 nan 0.000 0.442 379 R N -0.740 119.702 120.500 -0.096 0.000 2.080 379 R HA -0.148 4.193 4.340 0.002 0.000 0.236 379 R C 2.324 178.539 176.300 -0.142 0.000 1.137 379 R CA 1.509 57.547 56.100 -0.104 0.000 0.943 379 R CB -0.344 29.910 30.300 -0.076 0.000 0.846 379 R HN 0.608 nan 8.270 nan 0.000 0.431 380 E N 0.746 120.843 120.200 -0.171 0.000 2.085 380 E HA -0.231 4.120 4.350 0.002 0.000 0.194 380 E C 1.975 178.411 176.600 -0.274 0.000 0.994 380 E CA 1.297 57.580 56.400 -0.196 0.000 0.801 380 E CB 0.011 29.596 29.700 -0.192 0.000 0.743 380 E HN 0.034 nan 8.360 nan 0.000 0.453 381 R N 0.369 120.604 120.500 -0.442 0.000 2.096 381 R HA -0.058 4.283 4.340 0.002 0.000 0.235 381 R C 2.178 178.317 176.300 -0.268 0.000 1.127 381 R CA 1.670 57.482 56.100 -0.480 0.000 0.968 381 R CB -0.592 29.193 30.300 -0.860 0.000 0.861 381 R HN 0.171 nan 8.270 nan 0.000 0.440 382 A N 0.009 122.703 122.820 -0.210 0.000 1.929 382 A HA -0.155 4.166 4.320 0.002 0.000 0.216 382 A C 2.006 179.521 177.584 -0.114 0.000 1.176 382 A CA 1.316 53.269 52.037 -0.140 0.000 0.628 382 A CB -0.395 18.534 19.000 -0.119 0.000 0.816 382 A HN 0.491 nan 8.150 nan 0.000 0.444 383 Q N -0.553 119.177 119.800 -0.116 0.000 2.124 383 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 383 Q C 2.316 178.265 176.000 -0.084 0.000 0.977 383 Q CA 1.404 57.154 55.803 -0.089 0.000 0.850 383 Q CB -0.174 28.512 28.738 -0.085 0.000 0.901 383 Q HN 0.564 nan 8.270 nan 0.000 0.429 384 R N 0.116 120.553 120.500 -0.105 0.000 2.073 384 R HA -0.033 4.308 4.340 0.002 0.000 0.229 384 R C 2.306 178.561 176.300 -0.075 0.000 1.120 384 R CA 1.044 57.090 56.100 -0.090 0.000 0.967 384 R CB -0.431 29.803 30.300 -0.111 0.000 0.862 384 R HN 0.211 nan 8.270 nan 0.000 0.436 385 A N 1.002 123.772 122.820 -0.085 0.000 1.883 385 A HA -0.143 4.177 4.320 0.002 0.000 0.217 385 A C 2.419 179.971 177.584 -0.053 0.000 1.186 385 A CA 1.634 53.630 52.037 -0.067 0.000 0.624 385 A CB -0.662 18.291 19.000 -0.077 0.000 0.822 385 A HN 0.112 nan 8.150 nan 0.000 0.444 386 V N 0.623 120.504 119.914 -0.055 0.000 2.343 386 V HA -0.207 3.914 4.120 0.002 0.000 0.247 386 V C 2.900 178.976 176.094 -0.031 0.000 1.051 386 V CA 2.423 64.700 62.300 -0.039 0.000 1.036 386 V CB -0.598 31.202 31.823 -0.038 0.000 0.654 386 V HN 0.830 nan 8.190 nan 0.000 0.451 387 S N -0.811 114.868 115.700 -0.036 0.000 2.503 387 S HA 0.259 4.730 4.470 0.002 0.000 0.217 387 S C 1.687 176.271 174.600 -0.027 0.000 0.999 387 S CA 0.879 59.061 58.200 -0.030 0.000 0.914 387 S CB 0.768 63.949 63.200 -0.033 0.000 0.782 387 S HN 1.163 nan 8.310 nan 0.000 0.520 388 G N 1.058 109.840 108.800 -0.031 0.000 2.176 388 G HA2 -0.246 3.715 3.960 0.002 0.000 0.253 388 G HA3 -0.246 3.715 3.960 0.002 0.000 0.253 388 G C 0.078 174.962 174.900 -0.027 0.000 0.979 388 G CA 0.497 45.581 45.100 -0.026 0.000 0.641 388 G HN 0.507 nan 8.290 nan 0.000 0.530 389 M N 0.000 119.580 119.600 -0.033 0.000 2.572 389 M HA 0.000 4.481 4.480 0.002 0.000 0.227 389 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 389 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 389 M HN 0.000 nan 8.290 nan 0.000 0.411