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 3eah_1_B DATA FIRST_RESID 36 DATA SEQUENCE KFPRVKNWEV GSITYDTLSA QAQQDGPCTP RRCLGSLVFP XXXXXXXXXX DATA SEQUENCE PEQLLSQARD FINQYYSSIK RSGSQAHEQR LQEVEAEVAA TGTYQLRESE DATA SEQUENCE LVFGAKQAWR NAPRCVGRIQ WGKLQVFDAR DCRSAQEMFT YICNHIKYAT DATA SEQUENCE NRGNLRSAIT VFPQRCPGRG DFRIWNSQLV RYAGYRQQDG SVRGDPANVE DATA SEQUENCE ITELCIQHGW TPGNGRFDVL PLLLQAPDEP PELFLLPPEL VLEVPLEHPT DATA SEQUENCE LEWFAALGLR WYALPAVSNM LLEIGGLEFP AAPFSGWYMS TEIGTRNLCD DATA SEQUENCE PHRYNILEDV AVCMDLDTRT TSSLWKDKAA VEINVAVLHS YQLAKVTIVD DATA SEQUENCE HHAATASFMK HLENEQKARG GCPADWAWIV PPISGSLTPV FHQEMVNYFL DATA SEQUENCE SPAFRYQPDP W 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 36 K HA 0.000 nan 4.320 nan 0.000 0.191 36 K C 0.000 176.453 176.600 -0.244 0.000 0.988 36 K CA 0.000 56.102 56.287 -0.309 0.000 0.838 36 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 37 F N 3.563 123.512 119.950 -0.002 0.000 2.563 37 F HA 0.195 4.716 4.527 -0.010 0.000 0.363 37 F C -1.572 174.285 175.800 0.094 0.000 1.123 37 F CA -1.188 56.828 58.000 0.027 0.000 1.307 37 F CB -0.042 38.978 39.000 0.033 0.000 1.115 37 F HN 0.312 nan 8.300 nan 0.000 0.592 38 P HA 0.123 nan 4.420 nan 0.000 0.271 38 P C -0.792 176.625 177.300 0.195 0.000 1.216 38 P CA -0.497 62.708 63.100 0.174 0.000 0.771 38 P CB 0.628 32.389 31.700 0.101 0.000 0.864 39 R N 2.975 123.549 120.500 0.124 0.000 2.198 39 R HA 0.385 4.718 4.340 -0.010 0.000 0.339 39 R C -1.235 175.001 176.300 -0.105 0.000 1.020 39 R CA -0.493 55.566 56.100 -0.069 0.000 0.864 39 R CB 0.273 30.572 30.300 -0.002 0.000 1.105 39 R HN 0.223 nan 8.270 nan 0.000 0.463 40 V N 5.447 125.254 119.914 -0.178 0.000 2.394 40 V HA 0.319 4.433 4.120 -0.010 0.000 0.282 40 V C -0.051 175.945 176.094 -0.164 0.000 1.031 40 V CA -0.508 61.734 62.300 -0.096 0.000 0.881 40 V CB 1.394 33.192 31.823 -0.041 0.000 0.982 40 V HN 0.702 nan 8.190 nan 0.000 0.451 41 K N 4.170 124.492 120.400 -0.130 0.000 2.318 41 K HA 0.409 4.723 4.320 -0.010 0.000 0.249 41 K C -0.687 175.781 176.600 -0.221 0.000 0.942 41 K CA -0.743 55.379 56.287 -0.276 0.000 0.808 41 K CB 1.562 33.758 32.500 -0.507 0.000 1.189 41 K HN 0.704 nan 8.250 nan 0.000 0.428 42 N N 3.772 122.332 118.700 -0.233 0.000 2.437 42 N HA 0.104 4.837 4.740 -0.010 0.000 0.259 42 N C -0.323 175.097 175.510 -0.149 0.000 0.983 42 N CA -0.337 52.684 53.050 -0.048 0.000 0.937 42 N CB 0.538 39.030 38.487 0.009 0.000 1.122 42 N HN 0.666 nan 8.380 nan 0.000 0.499 43 W N 2.115 123.488 121.300 0.122 0.000 3.047 43 W HA 0.146 4.800 4.660 -0.010 0.000 0.250 43 W C 2.032 178.598 176.519 0.078 0.000 1.314 43 W CA -0.174 57.236 57.345 0.108 0.000 1.540 43 W CB 0.353 29.898 29.460 0.143 0.000 1.127 43 W HN 0.667 nan 8.180 nan 0.000 0.679 44 E N -0.248 120.074 120.200 0.205 0.000 2.140 44 E HA -0.091 4.253 4.350 -0.010 0.000 0.191 44 E C 1.625 178.236 176.600 0.017 0.000 0.973 44 E CA 1.016 57.434 56.400 0.030 0.000 0.829 44 E CB 0.164 29.818 29.700 -0.077 0.000 0.781 44 E HN 0.104 nan 8.360 nan 0.000 0.466 45 V N -0.705 119.218 119.914 0.014 0.000 3.212 45 V HA 0.214 4.328 4.120 -0.010 0.000 0.244 45 V C 1.449 177.510 176.094 -0.055 0.000 1.151 45 V CA 0.905 63.195 62.300 -0.016 0.000 1.119 45 V CB 0.854 32.670 31.823 -0.011 0.000 0.838 45 V HN 0.546 nan 8.190 nan 0.000 0.470 46 G N 1.369 110.102 108.800 -0.112 0.000 2.157 46 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.248 46 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.248 46 G C 0.440 175.226 174.900 -0.190 0.000 0.979 46 G CA 0.447 45.430 45.100 -0.196 0.000 0.650 46 G HN 0.849 nan 8.290 nan 0.000 0.529 47 S N -0.350 115.264 115.700 -0.143 0.000 2.585 47 S HA 0.740 5.204 4.470 -0.010 0.000 0.273 47 S C 0.177 174.672 174.600 -0.176 0.000 1.339 47 S CA -0.196 57.929 58.200 -0.126 0.000 1.028 47 S CB 1.811 64.962 63.200 -0.082 0.000 0.906 47 S HN 0.694 nan 8.310 nan 0.000 0.528 48 I N 1.475 121.940 120.570 -0.175 0.000 2.730 48 I HA 0.536 4.700 4.170 -0.010 0.000 0.298 48 I C -0.093 175.863 176.117 -0.268 0.000 1.089 48 I CA -0.598 60.550 61.300 -0.254 0.000 1.041 48 I CB 2.722 40.546 38.000 -0.294 0.000 1.235 48 I HN 0.994 nan 8.210 nan 0.000 0.423 49 T N 0.403 114.737 114.554 -0.366 0.000 2.812 49 T HA 0.650 4.993 4.350 -0.010 0.000 0.294 49 T C -1.364 173.024 174.700 -0.520 0.000 1.159 49 T CA -0.843 61.076 62.100 -0.301 0.000 1.008 49 T CB 1.722 70.510 68.868 -0.133 0.000 1.289 49 T HN 0.308 nan 8.240 nan 0.000 0.514 50 Y N -0.162 120.107 120.300 -0.052 0.000 2.391 50 Y HA 0.482 5.025 4.550 -0.011 0.000 0.341 50 Y C -0.175 175.689 175.900 -0.060 0.000 0.965 50 Y CA -1.005 57.071 58.100 -0.040 0.000 1.067 50 Y CB 1.852 40.272 38.460 -0.067 0.000 1.199 50 Y HN 0.701 nan 8.280 nan 0.000 0.450 51 D N 2.287 122.758 120.400 0.119 0.000 2.456 51 D HA 0.065 4.698 4.640 -0.010 0.000 0.219 51 D C 0.759 177.096 176.300 0.062 0.000 1.126 51 D CA 0.121 54.159 54.000 0.062 0.000 0.890 51 D CB 1.045 41.888 40.800 0.071 0.000 1.025 51 D HN 0.820 nan 8.370 nan 0.000 0.511 52 T N 0.801 115.331 114.554 -0.040 0.000 3.065 52 T HA -0.067 4.276 4.350 -0.010 0.000 0.252 52 T C 1.739 176.441 174.700 0.004 0.000 1.099 52 T CA -0.159 61.911 62.100 -0.050 0.000 1.063 52 T CB 0.122 68.725 68.868 -0.442 0.000 0.948 52 T HN 0.251 nan 8.240 nan 0.000 0.506 53 L N 2.682 123.883 121.223 -0.037 0.000 2.240 53 L HA 0.174 4.508 4.340 -0.010 0.000 0.211 53 L C 2.445 179.203 176.870 -0.185 0.000 1.106 53 L CA 1.619 56.440 54.840 -0.032 0.000 0.793 53 L CB -0.750 41.342 42.059 0.056 0.000 0.927 53 L HN 0.443 nan 8.230 nan 0.000 0.446 54 S N -0.696 114.721 115.700 -0.471 0.000 2.447 54 S HA -0.029 4.435 4.470 -0.010 0.000 0.233 54 S C 2.028 176.396 174.600 -0.386 0.000 1.006 54 S CA 0.600 58.215 58.200 -0.976 0.000 0.957 54 S CB -0.819 61.754 63.200 -1.046 0.000 0.773 54 S HN 0.460 nan 8.310 nan 0.000 0.507 55 A N 0.514 123.247 122.820 -0.145 0.000 2.172 55 A HA 0.231 4.545 4.320 -0.010 0.000 0.216 55 A C 2.176 179.747 177.584 -0.022 0.000 1.154 55 A CA 1.293 53.301 52.037 -0.047 0.000 0.701 55 A CB -1.020 18.004 19.000 0.039 0.000 0.789 55 A HN 0.843 nan 8.150 nan 0.000 0.465 56 Q N -0.862 118.923 119.800 -0.026 0.000 2.188 56 Q HA 0.695 5.029 4.340 -0.010 0.000 0.212 56 Q C 0.626 176.658 176.000 0.054 0.000 0.846 56 Q CA 0.396 56.214 55.803 0.025 0.000 0.989 56 Q CB -0.989 27.774 28.738 0.042 0.000 1.114 56 Q HN 1.080 nan 8.270 nan 0.000 0.488 57 A N 0.397 123.240 122.820 0.038 0.000 2.545 57 A HA 0.455 4.769 4.320 -0.010 0.000 0.253 57 A C 1.461 179.124 177.584 0.132 0.000 1.074 57 A CA 0.618 52.734 52.037 0.132 0.000 0.760 57 A CB -0.147 18.933 19.000 0.134 0.000 1.005 57 A HN 0.910 nan 8.150 nan 0.000 0.506 58 Q N 1.070 120.962 119.800 0.154 0.000 2.123 58 Q HA 0.264 4.598 4.340 -0.010 0.000 0.199 58 Q C 1.309 177.380 176.000 0.118 0.000 0.966 58 Q CA 2.249 58.126 55.803 0.124 0.000 0.845 58 Q CB -0.929 27.880 28.738 0.118 0.000 0.907 58 Q HN 1.595 nan 8.270 nan 0.000 0.439 59 Q N 0.270 120.166 119.800 0.161 0.000 2.306 59 Q HA 0.588 4.921 4.340 -0.010 0.000 0.269 59 Q C -1.378 174.711 176.000 0.148 0.000 1.053 59 Q CA -0.378 55.493 55.803 0.114 0.000 0.879 59 Q CB 1.051 29.823 28.738 0.057 0.000 1.344 59 Q HN 0.534 nan 8.270 nan 0.000 0.464 60 D N -0.337 120.108 120.400 0.074 0.000 2.177 60 D HA 0.581 5.214 4.640 -0.010 0.000 0.247 60 D C 0.203 176.551 176.300 0.081 0.000 1.063 60 D CA 0.409 54.464 54.000 0.093 0.000 0.867 60 D CB 1.669 42.499 40.800 0.050 0.000 1.168 60 D HN 0.750 nan 8.370 nan 0.000 0.445 61 G N 1.284 110.196 108.800 0.187 0.000 2.522 61 G HA2 0.380 4.334 3.960 -0.010 0.000 0.304 61 G HA3 0.380 4.334 3.960 -0.010 0.000 0.304 61 G C -1.493 173.481 174.900 0.123 0.000 1.210 61 G CA -0.896 44.342 45.100 0.228 0.000 0.960 61 G HN 0.320 nan 8.290 nan 0.000 0.497 62 P HA 0.075 nan 4.420 nan 0.000 0.220 62 P C 0.537 177.887 177.300 0.083 0.000 1.152 62 P CA 0.217 63.368 63.100 0.086 0.000 0.812 62 P CB 0.098 31.856 31.700 0.096 0.000 0.792 63 C N 0.379 119.739 119.300 0.100 0.000 2.700 63 C HA 0.470 4.924 4.460 -0.010 0.000 0.397 63 C C 1.022 176.050 174.990 0.063 0.000 1.301 63 C CA 0.012 59.077 59.018 0.078 0.000 2.219 63 C CB -0.309 27.481 27.740 0.084 0.000 2.699 63 C HN 0.357 nan 8.230 nan 0.000 0.669 64 T N -2.009 112.574 114.554 0.048 0.000 2.816 64 T HA 0.432 4.776 4.350 -0.010 0.000 0.299 64 T C -2.619 172.098 174.700 0.029 0.000 1.230 64 T CA -1.080 61.042 62.100 0.037 0.000 1.007 64 T CB 1.394 70.280 68.868 0.030 0.000 1.289 64 T HN 0.262 nan 8.240 nan 0.000 0.508 65 P HA 0.123 nan 4.420 nan 0.000 0.230 65 P C 1.756 179.065 177.300 0.015 0.000 1.158 65 P CA 0.945 64.055 63.100 0.017 0.000 0.769 65 P CB -0.065 31.642 31.700 0.013 0.000 0.807 66 R N 0.605 121.114 120.500 0.016 0.000 2.075 66 R HA 0.049 4.383 4.340 -0.010 0.000 0.226 66 R C 1.408 177.716 176.300 0.015 0.000 1.114 66 R CA 1.247 57.356 56.100 0.014 0.000 0.972 66 R CB -0.849 29.459 30.300 0.014 0.000 0.869 66 R HN 0.258 nan 8.270 nan 0.000 0.437 67 R N -1.298 119.214 120.500 0.020 0.000 2.629 67 R HA 0.361 4.695 4.340 -0.010 0.000 0.266 67 R C -1.582 174.736 176.300 0.030 0.000 1.051 67 R CA -0.428 55.685 56.100 0.021 0.000 0.895 67 R CB 0.016 30.328 30.300 0.021 0.000 1.246 67 R HN 0.251 nan 8.270 nan 0.000 0.459 68 C N 3.515 122.832 119.300 0.029 0.000 2.330 68 C HA 0.625 5.078 4.460 -0.010 0.000 0.344 68 C C 0.713 175.732 174.990 0.049 0.000 1.273 68 C CA -0.695 58.347 59.018 0.040 0.000 1.879 68 C CB -0.575 27.183 27.740 0.030 0.000 2.376 68 C HN 0.775 nan 8.230 nan 0.000 0.534 69 L N 5.685 126.949 121.223 0.068 0.000 3.066 69 L HA 0.296 4.630 4.340 -0.010 0.000 0.265 69 L C 2.094 179.026 176.870 0.104 0.000 1.232 69 L CA 0.263 55.150 54.840 0.079 0.000 1.031 69 L CB -0.228 41.878 42.059 0.078 0.000 1.379 69 L HN 1.026 nan 8.230 nan 0.000 0.563 70 G N 0.945 109.807 108.800 0.103 0.000 2.503 70 G HA2 -0.353 3.601 3.960 -0.010 0.000 0.221 70 G HA3 -0.353 3.601 3.960 -0.010 0.000 0.221 70 G C 1.611 176.611 174.900 0.168 0.000 1.131 70 G CA 1.426 46.605 45.100 0.131 0.000 0.756 70 G HN 0.530 nan 8.290 nan 0.000 0.572 71 S N -0.435 115.355 115.700 0.149 0.000 2.603 71 S HA 0.315 4.779 4.470 -0.010 0.000 0.220 71 S C 0.881 175.592 174.600 0.184 0.000 0.967 71 S CA -0.456 57.850 58.200 0.177 0.000 0.920 71 S CB -0.180 63.092 63.200 0.120 0.000 0.773 71 S HN 0.201 nan 8.310 nan 0.000 0.529 72 L N 2.166 123.484 121.223 0.158 0.000 2.462 72 L HA 0.151 4.485 4.340 -0.010 0.000 0.272 72 L C 1.456 178.415 176.870 0.148 0.000 1.166 72 L CA -0.568 54.357 54.840 0.142 0.000 0.880 72 L CB 0.931 43.063 42.059 0.121 0.000 1.142 72 L HN 0.049 nan 8.230 nan 0.000 0.473 73 V N 3.436 123.419 119.914 0.115 0.000 2.295 73 V HA -0.226 3.887 4.120 -0.010 0.000 0.246 73 V C 0.603 176.478 176.094 -0.364 0.000 1.049 73 V CA 1.509 63.790 62.300 -0.033 0.000 1.024 73 V CB -0.482 31.260 31.823 -0.135 0.000 0.648 73 V HN 0.454 nan 8.190 nan 0.000 0.447 74 F N 2.355 122.313 119.950 0.013 0.000 2.293 74 F HA 0.487 5.007 4.527 -0.011 0.000 0.370 74 F C -1.261 174.539 175.800 0.001 0.000 1.090 74 F CA -1.865 56.104 58.000 -0.050 0.000 1.133 74 F CB 0.432 39.356 39.000 -0.126 0.000 1.360 74 F HN 0.168 nan 8.300 nan 0.000 0.489 87 E N 0.440 120.655 120.200 0.025 0.000 2.230 87 E HA 0.130 4.474 4.350 -0.010 0.000 0.192 87 E C 2.035 178.654 176.600 0.031 0.000 0.987 87 E CA 2.063 58.477 56.400 0.024 0.000 0.841 87 E CB -1.194 28.517 29.700 0.017 0.000 0.783 87 E HN 0.522 nan 8.360 nan 0.000 0.481 88 Q N -0.098 119.721 119.800 0.032 0.000 2.119 88 Q HA 0.198 4.532 4.340 -0.010 0.000 0.201 88 Q C 2.425 178.457 176.000 0.053 0.000 0.972 88 Q CA 1.609 57.434 55.803 0.037 0.000 0.847 88 Q CB -0.717 28.038 28.738 0.029 0.000 0.903 88 Q HN 0.656 nan 8.270 nan 0.000 0.433 89 L N -0.535 120.724 121.223 0.060 0.000 2.027 89 L HA 0.021 4.354 4.340 -0.010 0.000 0.206 89 L C 2.359 179.294 176.870 0.108 0.000 1.074 89 L CA 1.806 56.702 54.840 0.093 0.000 0.745 89 L CB -0.599 41.521 42.059 0.102 0.000 0.898 89 L HN 0.383 nan 8.230 nan 0.000 0.433 90 L N -0.232 121.034 121.223 0.070 0.000 2.083 90 L HA -0.173 4.161 4.340 -0.010 0.000 0.209 90 L C 2.810 179.705 176.870 0.041 0.000 1.083 90 L CA 2.028 56.890 54.840 0.037 0.000 0.752 90 L CB -0.843 41.225 42.059 0.015 0.000 0.899 90 L HN 0.652 nan 8.230 nan 0.000 0.433 91 S N -2.075 113.655 115.700 0.051 0.000 2.428 91 S HA -0.186 4.278 4.470 -0.010 0.000 0.230 91 S C 1.801 176.452 174.600 0.086 0.000 1.014 91 S CA 0.848 59.081 58.200 0.056 0.000 0.957 91 S CB -0.384 62.844 63.200 0.047 0.000 0.784 91 S HN 0.613 nan 8.310 nan 0.000 0.499 92 Q N 0.611 120.473 119.800 0.104 0.000 2.212 92 Q HA 0.252 4.585 4.340 -0.010 0.000 0.199 92 Q C 2.520 178.643 176.000 0.206 0.000 0.950 92 Q CA 0.983 56.869 55.803 0.140 0.000 0.863 92 Q CB -0.328 28.484 28.738 0.122 0.000 0.944 92 Q HN 0.757 nan 8.270 nan 0.000 0.465 93 A N 1.335 124.269 122.820 0.189 0.000 1.897 93 A HA -0.129 4.184 4.320 -0.010 0.000 0.215 93 A C 1.995 179.682 177.584 0.172 0.000 1.181 93 A CA 0.852 53.013 52.037 0.208 0.000 0.620 93 A CB -0.247 18.715 19.000 -0.062 0.000 0.821 93 A HN 0.154 nan 8.150 nan 0.000 0.443 94 R N -0.420 120.135 120.500 0.092 0.000 2.091 94 R HA -0.182 4.151 4.340 -0.010 0.000 0.238 94 R C 1.973 178.358 176.300 0.141 0.000 1.136 94 R CA 1.761 57.910 56.100 0.082 0.000 0.959 94 R CB -0.508 29.816 30.300 0.041 0.000 0.856 94 R HN 0.738 nan 8.270 nan 0.000 0.437 95 D N 0.064 120.559 120.400 0.159 0.000 2.117 95 D HA -0.196 4.438 4.640 -0.010 0.000 0.197 95 D C 1.711 178.148 176.300 0.228 0.000 0.987 95 D CA 0.851 54.954 54.000 0.172 0.000 0.829 95 D CB -0.053 40.843 40.800 0.160 0.000 0.961 95 D HN 0.130 nan 8.370 nan 0.000 0.460 96 F N 0.989 121.043 119.950 0.173 0.000 2.102 96 F HA -0.101 4.420 4.527 -0.010 0.000 0.298 96 F C 1.904 177.883 175.800 0.298 0.000 1.105 96 F CA 1.079 59.219 58.000 0.232 0.000 1.239 96 F CB -0.293 38.844 39.000 0.229 0.000 0.991 96 F HN -0.009 nan 8.300 nan 0.000 0.474 97 I N 1.086 121.688 120.570 0.054 0.000 2.264 97 I HA -0.322 3.842 4.170 -0.010 0.000 0.248 97 I C 1.957 178.166 176.117 0.153 0.000 1.111 97 I CA 1.275 62.619 61.300 0.073 0.000 1.382 97 I CB -1.643 36.489 38.000 0.220 0.000 1.060 97 I HN 0.269 nan 8.210 nan 0.000 0.418 98 N N 0.758 119.560 118.700 0.169 0.000 2.188 98 N HA -0.174 4.560 4.740 -0.010 0.000 0.184 98 N C 1.858 177.366 175.510 -0.003 0.000 1.018 98 N CA 0.966 54.105 53.050 0.147 0.000 0.858 98 N CB -0.310 38.285 38.487 0.179 0.000 0.989 98 N HN 0.504 nan 8.380 nan 0.000 0.426 99 Q N -0.439 119.369 119.800 0.013 0.000 2.084 99 Q HA -0.160 4.174 4.340 -0.010 0.000 0.202 99 Q C 1.777 177.675 176.000 -0.171 0.000 0.978 99 Q CA 1.221 57.051 55.803 0.045 0.000 0.844 99 Q CB -0.172 28.708 28.738 0.237 0.000 0.898 99 Q HN 0.473 nan 8.270 nan 0.000 0.426 100 Y N -0.425 119.591 120.300 -0.474 0.000 2.114 100 Y HA -0.303 4.241 4.550 -0.010 0.000 0.284 100 Y C 1.683 177.124 175.900 -0.764 0.000 1.143 100 Y CA 1.710 59.252 58.100 -0.931 0.000 1.135 100 Y CB -0.270 37.690 38.460 -0.835 0.000 0.980 100 Y HN 0.089 nan 8.280 nan 0.000 0.499 101 Y N -0.864 119.097 120.300 -0.565 0.000 2.421 101 Y HA -0.186 4.359 4.550 -0.009 0.000 0.292 101 Y C 2.959 178.532 175.900 -0.546 0.000 1.136 101 Y CA 1.560 59.290 58.100 -0.617 0.000 1.255 101 Y CB -0.529 37.448 38.460 -0.804 0.000 0.991 101 Y HN 0.178 nan 8.280 nan 0.000 0.552 102 S N -0.818 114.676 115.700 -0.344 0.000 2.406 102 S HA -0.156 4.308 4.470 -0.010 0.000 0.228 102 S C 2.306 176.734 174.600 -0.287 0.000 1.020 102 S CA 1.194 59.254 58.200 -0.232 0.000 0.965 102 S CB -0.480 62.644 63.200 -0.127 0.000 0.798 102 S HN 0.580 nan 8.310 nan 0.000 0.488 103 S N 1.738 117.151 115.700 -0.478 0.000 2.428 103 S HA 0.014 4.478 4.470 -0.010 0.000 0.230 103 S C 1.565 175.887 174.600 -0.464 0.000 1.014 103 S CA 0.834 58.755 58.200 -0.466 0.000 0.957 103 S CB -0.794 61.970 63.200 -0.726 0.000 0.784 103 S HN 0.755 nan 8.310 nan 0.000 0.499 104 I N -2.103 118.104 120.570 -0.605 0.000 3.861 104 I HA 0.433 4.597 4.170 -0.010 0.000 0.329 104 I C -0.167 175.786 176.117 -0.274 0.000 1.321 104 I CA -0.669 60.365 61.300 -0.444 0.000 1.126 104 I CB -0.664 37.012 38.000 -0.540 0.000 1.018 104 I HN -0.021 nan 8.210 nan 0.000 0.407 105 K N 2.055 122.312 120.400 -0.238 0.000 3.257 105 K HA -0.147 4.167 4.320 -0.010 0.000 0.270 105 K C 0.085 176.625 176.600 -0.100 0.000 0.984 105 K CA 0.342 56.544 56.287 -0.141 0.000 0.739 105 K CB -0.975 31.462 32.500 -0.104 0.000 1.351 105 K HN 0.488 nan 8.250 nan 0.000 0.463 106 R N -0.444 119.998 120.500 -0.096 0.000 2.590 106 R HA 0.075 4.409 4.340 -0.010 0.000 0.410 106 R C 0.011 176.333 176.300 0.037 0.000 1.010 106 R CA -0.276 55.828 56.100 0.005 0.000 1.155 106 R CB 1.152 31.499 30.300 0.078 0.000 1.455 106 R HN 0.181 nan 8.270 nan 0.000 0.567 107 S N 0.155 115.832 115.700 -0.038 0.000 2.546 107 S HA 0.257 4.721 4.470 -0.010 0.000 0.290 107 S C 1.284 175.959 174.600 0.125 0.000 1.290 107 S CA 1.543 59.725 58.200 -0.029 0.000 1.069 107 S CB 0.293 63.472 63.200 -0.035 0.000 0.846 107 S HN 0.715 nan 8.310 nan 0.000 0.495 108 G N 3.122 112.140 108.800 0.363 0.000 2.157 108 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.248 108 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.248 108 G C 0.187 175.125 174.900 0.064 0.000 0.979 108 G CA 0.333 45.524 45.100 0.151 0.000 0.650 108 G HN 1.454 nan 8.290 nan 0.000 0.529 109 S N -1.011 114.738 115.700 0.081 0.000 2.686 109 S HA 0.609 5.073 4.470 -0.010 0.000 0.270 109 S C 1.204 175.795 174.600 -0.015 0.000 1.194 109 S CA 0.586 58.805 58.200 0.032 0.000 0.990 109 S CB 1.671 64.907 63.200 0.059 0.000 1.029 109 S HN 0.400 nan 8.310 nan 0.000 0.560 110 Q N 0.718 120.511 119.800 -0.013 0.000 2.079 110 Q HA 0.063 4.397 4.340 -0.010 0.000 0.200 110 Q C 2.156 178.129 176.000 -0.045 0.000 0.974 110 Q CA 2.112 57.895 55.803 -0.033 0.000 0.840 110 Q CB -1.168 27.562 28.738 -0.013 0.000 0.898 110 Q HN 0.899 nan 8.270 nan 0.000 0.430 111 A N -0.280 122.539 122.820 -0.003 0.000 1.940 111 A HA -0.259 4.055 4.320 -0.010 0.000 0.219 111 A C 2.088 179.562 177.584 -0.183 0.000 1.176 111 A CA 1.821 53.874 52.037 0.027 0.000 0.631 111 A CB -1.081 18.031 19.000 0.187 0.000 0.814 111 A HN 0.743 nan 8.150 nan 0.000 0.446 112 H N -1.226 117.492 119.070 -0.587 0.000 2.299 112 H HA -0.159 4.392 4.556 -0.009 0.000 0.302 112 H C 2.235 177.233 175.328 -0.550 0.000 1.078 112 H CA 1.586 56.938 56.048 -1.159 0.000 1.323 112 H CB 0.096 29.389 29.762 -0.782 0.000 1.381 112 H HN 0.488 nan 8.280 nan 0.000 0.498 113 E N 0.660 120.647 120.200 -0.355 0.000 2.085 113 E HA -0.183 4.160 4.350 -0.010 0.000 0.194 113 E C 2.396 178.884 176.600 -0.188 0.000 0.994 113 E CA 1.555 57.771 56.400 -0.306 0.000 0.801 113 E CB -0.046 29.529 29.700 -0.207 0.000 0.743 113 E HN 0.587 nan 8.360 nan 0.000 0.453 114 Q N -0.589 119.133 119.800 -0.129 0.000 2.124 114 Q HA -0.171 4.163 4.340 -0.010 0.000 0.202 114 Q C 2.277 178.248 176.000 -0.048 0.000 0.977 114 Q CA 1.416 57.179 55.803 -0.067 0.000 0.850 114 Q CB -0.167 28.554 28.738 -0.028 0.000 0.901 114 Q HN 0.026 nan 8.270 nan 0.000 0.429 115 R N 1.132 121.601 120.500 -0.052 0.000 2.092 115 R HA -0.068 4.265 4.340 -0.010 0.000 0.231 115 R C 1.934 178.226 176.300 -0.013 0.000 1.119 115 R CA 1.128 57.242 56.100 0.024 0.000 0.970 115 R CB -0.442 29.950 30.300 0.153 0.000 0.864 115 R HN 0.224 nan 8.270 nan 0.000 0.440 116 L N -0.160 121.017 121.223 -0.078 0.000 2.027 116 L HA -0.141 4.193 4.340 -0.010 0.000 0.206 116 L C 2.558 179.375 176.870 -0.088 0.000 1.074 116 L CA 1.607 56.393 54.840 -0.091 0.000 0.745 116 L CB -0.479 41.486 42.059 -0.156 0.000 0.898 116 L HN 0.283 nan 8.230 nan 0.000 0.433 117 Q N -0.423 119.326 119.800 -0.085 0.000 2.170 117 Q HA -0.266 4.067 4.340 -0.010 0.000 0.203 117 Q C 2.128 178.102 176.000 -0.044 0.000 0.976 117 Q CA 1.577 57.343 55.803 -0.063 0.000 0.858 117 Q CB -0.042 28.661 28.738 -0.058 0.000 0.907 117 Q HN 0.458 nan 8.270 nan 0.000 0.433 118 E N 0.154 120.334 120.200 -0.033 0.000 2.077 118 E HA -0.172 4.172 4.350 -0.010 0.000 0.193 118 E C 2.007 178.596 176.600 -0.019 0.000 0.989 118 E CA 1.557 57.952 56.400 -0.009 0.000 0.800 118 E CB 0.110 29.820 29.700 0.016 0.000 0.746 118 E HN 0.329 nan 8.360 nan 0.000 0.452 119 V N -1.341 118.530 119.914 -0.071 0.000 2.667 119 V HA -0.117 3.997 4.120 -0.010 0.000 0.252 119 V C 1.767 177.779 176.094 -0.135 0.000 1.065 119 V CA 1.692 63.891 62.300 -0.169 0.000 1.083 119 V CB -0.402 31.132 31.823 -0.483 0.000 0.692 119 V HN 0.153 nan 8.190 nan 0.000 0.468 120 E N 1.156 121.298 120.200 -0.097 0.000 2.106 120 E HA -0.073 4.271 4.350 -0.010 0.000 0.192 120 E C 2.393 178.980 176.600 -0.021 0.000 0.984 120 E CA 1.376 57.741 56.400 -0.059 0.000 0.806 120 E CB -0.332 29.337 29.700 -0.051 0.000 0.750 120 E HN 0.742 nan 8.360 nan 0.000 0.458 121 A N 1.363 124.176 122.820 -0.013 0.000 1.898 121 A HA -0.202 4.112 4.320 -0.010 0.000 0.216 121 A C 1.915 179.513 177.584 0.024 0.000 1.181 121 A CA 1.175 53.215 52.037 0.005 0.000 0.620 121 A CB -0.323 18.680 19.000 0.005 0.000 0.819 121 A HN 0.135 nan 8.150 nan 0.000 0.442 122 E N -0.307 119.916 120.200 0.037 0.000 2.085 122 E HA -0.144 4.200 4.350 -0.010 0.000 0.194 122 E C 1.983 178.632 176.600 0.083 0.000 0.994 122 E CA 1.436 57.880 56.400 0.073 0.000 0.801 122 E CB -0.235 29.541 29.700 0.126 0.000 0.743 122 E HN 0.420 nan 8.360 nan 0.000 0.453 123 V N 1.137 121.098 119.914 0.078 0.000 2.379 123 V HA -0.217 3.897 4.120 -0.010 0.000 0.245 123 V C 2.309 178.433 176.094 0.050 0.000 1.044 123 V CA 1.656 64.005 62.300 0.083 0.000 1.036 123 V CB -0.591 31.277 31.823 0.075 0.000 0.664 123 V HN 0.288 nan 8.190 nan 0.000 0.453 124 A N 0.005 122.844 122.820 0.032 0.000 1.902 124 A HA -0.107 4.206 4.320 -0.010 0.000 0.217 124 A C 2.373 179.971 177.584 0.024 0.000 1.181 124 A CA 2.194 54.244 52.037 0.022 0.000 0.623 124 A CB -0.643 18.365 19.000 0.013 0.000 0.818 124 A HN 0.554 nan 8.150 nan 0.000 0.443 125 A N -0.951 121.886 122.820 0.029 0.000 1.874 125 A HA 0.043 4.356 4.320 -0.010 0.000 0.214 125 A C 2.283 179.886 177.584 0.030 0.000 1.189 125 A CA 2.239 54.293 52.037 0.028 0.000 0.615 125 A CB -0.767 18.250 19.000 0.029 0.000 0.830 125 A HN 0.793 nan 8.150 nan 0.000 0.443 126 T N -5.770 108.808 114.554 0.040 0.000 3.010 126 T HA 0.438 4.781 4.350 -0.010 0.000 0.257 126 T C 1.313 176.034 174.700 0.035 0.000 1.020 126 T CA 1.094 63.216 62.100 0.037 0.000 0.938 126 T CB 0.508 69.401 68.868 0.041 0.000 1.049 126 T HN 1.726 nan 8.240 nan 0.000 0.522 127 G N 0.239 109.065 108.800 0.044 0.000 2.179 127 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.260 127 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.260 127 G C 0.184 175.117 174.900 0.054 0.000 0.977 127 G CA 0.602 45.726 45.100 0.041 0.000 0.641 127 G HN 1.068 nan 8.290 nan 0.000 0.533 128 T N -1.563 113.037 114.554 0.078 0.000 2.653 128 T HA 0.694 5.037 4.350 -0.010 0.000 0.306 128 T C -1.434 173.381 174.700 0.191 0.000 1.426 128 T CA 0.490 62.645 62.100 0.091 0.000 1.008 128 T CB 1.229 70.085 68.868 -0.021 0.000 1.692 128 T HN 1.678 nan 8.240 nan 0.000 0.483 129 Y N -0.432 119.870 120.300 0.003 0.000 2.689 129 Y HA 0.841 5.384 4.550 -0.012 0.000 0.333 129 Y C -1.732 174.183 175.900 0.025 0.000 1.208 129 Y CA -1.197 56.917 58.100 0.022 0.000 1.055 129 Y CB 0.985 39.470 38.460 0.041 0.000 1.304 129 Y HN 0.538 nan 8.280 nan 0.000 0.455 130 Q N 1.733 121.610 119.800 0.128 0.000 2.342 130 Q HA 0.614 4.948 4.340 -0.010 0.000 0.267 130 Q C -1.056 175.051 176.000 0.177 0.000 1.038 130 Q CA -0.647 55.179 55.803 0.039 0.000 0.832 130 Q CB 2.459 31.234 28.738 0.061 0.000 1.323 130 Q HN 0.747 nan 8.270 nan 0.000 0.448 131 L N 1.395 122.685 121.223 0.112 0.000 2.456 131 L HA 0.516 4.849 4.340 -0.010 0.000 0.257 131 L C 0.408 177.346 176.870 0.114 0.000 1.162 131 L CA -0.665 54.280 54.840 0.176 0.000 0.808 131 L CB 0.654 42.795 42.059 0.136 0.000 1.136 131 L HN 0.403 nan 8.230 nan 0.000 0.466 132 R N 0.294 120.845 120.500 0.085 0.000 2.573 132 R HA 0.131 4.465 4.340 -0.010 0.000 0.272 132 R C 0.820 177.128 176.300 0.013 0.000 1.009 132 R CA -0.616 55.504 56.100 0.034 0.000 1.059 132 R CB 1.302 31.600 30.300 -0.004 0.000 1.112 132 R HN 0.612 nan 8.270 nan 0.000 0.517 133 E N 1.012 121.219 120.200 0.011 0.000 2.065 133 E HA -0.269 4.075 4.350 -0.010 0.000 0.201 133 E C 1.577 178.183 176.600 0.010 0.000 1.016 133 E CA 2.379 58.783 56.400 0.007 0.000 0.818 133 E CB 0.072 29.779 29.700 0.012 0.000 0.749 133 E HN 0.692 nan 8.360 nan 0.000 0.453 134 S N 0.128 115.828 115.700 -0.000 0.000 2.402 134 S HA -0.228 4.235 4.470 -0.010 0.000 0.233 134 S C 1.709 176.327 174.600 0.029 0.000 1.030 134 S CA 1.556 59.771 58.200 0.025 0.000 1.003 134 S CB -0.332 62.877 63.200 0.014 0.000 0.813 134 S HN 0.333 nan 8.310 nan 0.000 0.477 135 E N 0.728 120.872 120.200 -0.094 0.000 2.076 135 E HA 0.061 4.405 4.350 -0.010 0.000 0.190 135 E C 2.040 178.810 176.600 0.284 0.000 0.979 135 E CA 0.807 57.235 56.400 0.047 0.000 0.807 135 E CB -0.307 29.427 29.700 0.057 0.000 0.761 135 E HN 0.406 nan 8.360 nan 0.000 0.454 136 L N 1.103 122.384 121.223 0.097 0.000 2.013 136 L HA -0.203 4.131 4.340 -0.010 0.000 0.212 136 L C 2.193 179.059 176.870 -0.006 0.000 1.073 136 L CA 1.525 56.348 54.840 -0.028 0.000 0.753 136 L CB -0.429 41.569 42.059 -0.102 0.000 0.890 136 L HN -0.039 nan 8.230 nan 0.000 0.432 137 V N -0.481 119.467 119.914 0.056 0.000 2.255 137 V HA -0.330 3.783 4.120 -0.010 0.000 0.247 137 V C 2.322 178.521 176.094 0.175 0.000 1.051 137 V CA 2.209 64.553 62.300 0.073 0.000 1.018 137 V CB -1.045 30.829 31.823 0.085 0.000 0.641 137 V HN 0.570 nan 8.190 nan 0.000 0.445 138 F N 2.116 122.160 119.950 0.157 0.000 2.069 138 F HA -0.081 4.440 4.527 -0.009 0.000 0.298 138 F C 2.198 178.148 175.800 0.249 0.000 1.113 138 F CA 1.726 59.871 58.000 0.243 0.000 1.214 138 F CB -1.116 38.111 39.000 0.379 0.000 0.978 138 F HN 0.123 nan 8.300 nan 0.000 0.474 139 G N -0.147 108.706 108.800 0.088 0.000 2.459 139 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.217 139 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.217 139 G C 1.861 176.614 174.900 -0.245 0.000 1.183 139 G CA 1.213 46.232 45.100 -0.136 0.000 0.776 139 G HN 0.679 nan 8.290 nan 0.000 0.552 140 A N 0.732 123.443 122.820 -0.182 0.000 1.940 140 A HA -0.066 4.248 4.320 -0.010 0.000 0.219 140 A C 2.323 179.902 177.584 -0.008 0.000 1.176 140 A CA 2.108 54.050 52.037 -0.158 0.000 0.631 140 A CB -0.368 18.575 19.000 -0.094 0.000 0.814 140 A HN 0.421 nan 8.150 nan 0.000 0.446 141 K N -0.822 119.611 120.400 0.054 0.000 2.057 141 K HA -0.131 4.183 4.320 -0.010 0.000 0.206 141 K C 2.275 178.938 176.600 0.105 0.000 1.050 141 K CA 1.315 57.743 56.287 0.235 0.000 0.935 141 K CB -0.168 32.528 32.500 0.327 0.000 0.715 141 K HN 0.418 nan 8.250 nan 0.000 0.439 142 Q N 0.281 119.969 119.800 -0.187 0.000 2.124 142 Q HA -0.094 4.240 4.340 -0.010 0.000 0.202 142 Q C 2.207 178.063 176.000 -0.239 0.000 0.977 142 Q CA 1.448 57.048 55.803 -0.338 0.000 0.850 142 Q CB -0.309 28.149 28.738 -0.467 0.000 0.901 142 Q HN 0.326 nan 8.270 nan 0.000 0.429 143 A N 0.369 123.048 122.820 -0.235 0.000 1.908 143 A HA -0.192 4.122 4.320 -0.010 0.000 0.218 143 A C 1.817 179.454 177.584 0.090 0.000 1.181 143 A CA 1.480 53.316 52.037 -0.336 0.000 0.627 143 A CB -0.910 17.509 19.000 -0.967 0.000 0.818 143 A HN 0.544 nan 8.150 nan 0.000 0.445 144 W N 0.862 122.222 121.300 0.100 0.000 2.407 144 W HA -0.087 4.566 4.660 -0.011 0.000 0.305 144 W C 2.331 178.802 176.519 -0.080 0.000 1.196 144 W CA 1.406 58.813 57.345 0.103 0.000 1.311 144 W CB -0.746 28.747 29.460 0.055 0.000 1.135 144 W HN 0.368 nan 8.180 nan 0.000 0.514 145 R N 0.470 120.860 120.500 -0.184 0.000 2.117 145 R HA -0.207 4.126 4.340 -0.010 0.000 0.243 145 R C 1.469 177.556 176.300 -0.355 0.000 1.143 145 R CA 1.965 57.696 56.100 -0.616 0.000 0.968 145 R CB -0.585 29.009 30.300 -1.178 0.000 0.863 145 R HN 0.118 nan 8.270 nan 0.000 0.444 146 N N 0.247 118.816 118.700 -0.218 0.000 2.412 146 N HA 0.031 4.765 4.740 -0.010 0.000 0.184 146 N C -0.296 175.145 175.510 -0.115 0.000 1.101 146 N CA 0.681 53.629 53.050 -0.171 0.000 0.881 146 N CB 0.403 38.803 38.487 -0.145 0.000 0.969 146 N HN 0.186 nan 8.380 nan 0.000 0.459 147 A N 2.134 124.941 122.820 -0.021 0.000 2.473 147 A HA 0.210 4.523 4.320 -0.010 0.000 0.282 147 A C -1.234 176.305 177.584 -0.074 0.000 1.163 147 A CA -0.856 51.174 52.037 -0.012 0.000 0.827 147 A CB 0.288 19.327 19.000 0.066 0.000 1.098 147 A HN 0.014 nan 8.150 nan 0.000 0.515 148 P HA -0.133 nan 4.420 nan 0.000 0.216 148 P C 1.070 178.287 177.300 -0.137 0.000 1.150 148 P CA 1.201 64.185 63.100 -0.194 0.000 0.837 148 P CB 0.136 31.632 31.700 -0.339 0.000 0.786 149 R N -2.037 118.363 120.500 -0.166 0.000 2.310 149 R HA 0.128 4.462 4.340 -0.010 0.000 0.202 149 R C 0.265 176.534 176.300 -0.051 0.000 0.933 149 R CA -0.099 55.927 56.100 -0.123 0.000 1.054 149 R CB -0.637 29.459 30.300 -0.340 0.000 0.985 149 R HN 0.184 nan 8.270 nan 0.000 0.489 150 C N 0.626 119.893 119.300 -0.056 0.000 2.265 150 C HA 0.217 4.671 4.460 -0.010 0.000 0.332 150 C C 1.871 176.808 174.990 -0.088 0.000 1.248 150 C CA -0.657 58.353 59.018 -0.014 0.000 1.727 150 C CB 0.453 28.255 27.740 0.104 0.000 2.348 150 C HN 0.295 nan 8.230 nan 0.000 0.519 151 V N 5.902 125.725 119.914 -0.151 0.000 3.235 151 V HA 0.197 4.310 4.120 -0.010 0.000 0.259 151 V C 1.828 177.949 176.094 0.046 0.000 1.133 151 V CA 2.020 64.155 62.300 -0.274 0.000 1.128 151 V CB -0.086 31.584 31.823 -0.256 0.000 0.757 151 V HN 1.052 nan 8.190 nan 0.000 0.469 152 G N -0.562 108.287 108.800 0.082 0.000 3.440 152 G HA2 0.054 4.007 3.960 -0.010 0.000 0.263 152 G HA3 0.054 4.007 3.960 -0.010 0.000 0.263 152 G C 1.186 176.172 174.900 0.143 0.000 1.236 152 G CA -0.343 44.835 45.100 0.129 0.000 0.927 152 G HN 0.426 nan 8.290 nan 0.000 0.530 153 R N -0.463 120.030 120.500 -0.012 0.000 2.280 153 R HA 0.062 4.396 4.340 -0.010 0.000 0.207 153 R C 2.057 177.962 176.300 -0.658 0.000 1.043 153 R CA 0.049 55.852 56.100 -0.494 0.000 1.006 153 R CB -0.092 29.808 30.300 -0.668 0.000 0.885 153 R HN 0.423 nan 8.270 nan 0.000 0.467 154 I N 1.237 121.607 120.570 -0.333 0.000 2.423 154 I HA -0.260 3.904 4.170 -0.010 0.000 0.254 154 I C 1.533 177.576 176.117 -0.123 0.000 1.151 154 I CA 1.634 62.877 61.300 -0.095 0.000 1.421 154 I CB 0.062 38.098 38.000 0.061 0.000 1.079 154 I HN 0.096 nan 8.210 nan 0.000 0.431 155 Q N 0.047 119.738 119.800 -0.181 0.000 2.403 155 Q HA -0.074 4.260 4.340 -0.010 0.000 0.203 155 Q C 1.680 177.328 176.000 -0.586 0.000 0.932 155 Q CA 0.396 56.096 55.803 -0.171 0.000 0.945 155 Q CB -0.330 28.509 28.738 0.168 0.000 1.045 155 Q HN 0.819 nan 8.270 nan 0.000 0.511 156 W N -0.026 120.528 121.300 -1.243 0.000 2.325 156 W HA -0.141 4.516 4.660 -0.005 0.000 0.299 156 W C 1.262 177.514 176.519 -0.444 0.000 1.215 156 W CA 1.264 57.705 57.345 -1.507 0.000 1.244 156 W CB -1.394 27.337 29.460 -1.214 0.000 1.140 156 W HN 0.085 nan 8.180 nan 0.000 0.523 157 G N 1.344 109.405 108.800 -1.232 0.000 2.509 157 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.218 157 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.218 157 G C 1.315 176.007 174.900 -0.347 0.000 1.124 157 G CA 0.385 44.895 45.100 -0.983 0.000 0.776 157 G HN 0.328 nan 8.290 nan 0.000 0.547 158 K N -0.084 120.209 120.400 -0.178 0.000 2.811 158 K HA 0.320 4.634 4.320 -0.010 0.000 0.217 158 K C -0.519 176.170 176.600 0.149 0.000 1.115 158 K CA -0.554 55.735 56.287 0.004 0.000 1.179 158 K CB 0.478 32.999 32.500 0.036 0.000 0.994 158 K HN 0.179 nan 8.250 nan 0.000 0.464 159 L N 1.343 122.685 121.223 0.198 0.000 2.305 159 L HA 0.217 4.551 4.340 -0.010 0.000 0.281 159 L C -0.469 176.413 176.870 0.019 0.000 1.085 159 L CA -0.205 54.760 54.840 0.208 0.000 0.813 159 L CB 1.103 43.375 42.059 0.355 0.000 1.157 159 L HN 0.036 nan 8.230 nan 0.000 0.436 160 Q N 3.716 123.458 119.800 -0.097 0.000 2.331 160 Q HA 0.472 4.806 4.340 -0.010 0.000 0.257 160 Q C -1.571 174.063 176.000 -0.610 0.000 0.957 160 Q CA -0.316 55.290 55.803 -0.327 0.000 0.923 160 Q CB 1.235 29.764 28.738 -0.348 0.000 1.212 160 Q HN 0.546 nan 8.270 nan 0.000 0.443 161 V N 6.223 125.835 119.914 -0.504 0.000 2.370 161 V HA 0.441 4.555 4.120 -0.010 0.000 0.279 161 V C -0.453 175.349 176.094 -0.487 0.000 1.029 161 V CA -0.449 61.583 62.300 -0.447 0.000 0.870 161 V CB 0.442 32.145 31.823 -0.200 0.000 0.984 161 V HN 0.688 nan 8.190 nan 0.000 0.451 162 F N 2.522 122.361 119.950 -0.185 0.000 2.404 162 F HA 0.354 4.875 4.527 -0.011 0.000 0.354 162 F C 0.526 176.178 175.800 -0.247 0.000 1.122 162 F CA -0.659 57.222 58.000 -0.197 0.000 1.080 162 F CB 1.347 40.229 39.000 -0.197 0.000 1.131 162 F HN 0.413 nan 8.300 nan 0.000 0.471 163 D N 3.753 124.150 120.400 -0.006 0.000 2.422 163 D HA 0.270 4.903 4.640 -0.010 0.000 0.227 163 D C 0.078 176.242 176.300 -0.227 0.000 1.190 163 D CA 0.100 54.024 54.000 -0.125 0.000 0.905 163 D CB 1.142 41.911 40.800 -0.052 0.000 1.034 163 D HN 0.598 nan 8.370 nan 0.000 0.507 164 A N 4.577 127.076 122.820 -0.536 0.000 2.708 164 A HA 0.165 4.479 4.320 -0.010 0.000 0.293 164 A C 1.557 178.870 177.584 -0.452 0.000 1.303 164 A CA -0.414 51.081 52.037 -0.903 0.000 0.949 164 A CB -0.050 17.759 19.000 -1.985 0.000 1.121 164 A HN 0.508 nan 8.150 nan 0.000 0.542 165 R N 0.520 120.893 120.500 -0.212 0.000 2.316 165 R HA -0.061 4.273 4.340 -0.010 0.000 0.202 165 R C 0.395 176.681 176.300 -0.023 0.000 1.029 165 R CA 1.103 57.159 56.100 -0.073 0.000 1.018 165 R CB 0.110 30.413 30.300 0.006 0.000 0.888 165 R HN 0.666 nan 8.270 nan 0.000 0.471 166 D N -0.876 119.520 120.400 -0.006 0.000 2.388 166 D HA -0.042 4.592 4.640 -0.010 0.000 0.221 166 D C -0.048 176.317 176.300 0.108 0.000 1.133 166 D CA -0.407 53.633 54.000 0.066 0.000 0.831 166 D CB -0.581 40.275 40.800 0.094 0.000 0.962 166 D HN -0.054 nan 8.370 nan 0.000 0.502 167 C N 1.397 120.727 119.300 0.050 0.000 2.648 167 C HA 0.250 4.703 4.460 -0.010 0.000 0.415 167 C C 1.629 176.714 174.990 0.159 0.000 1.366 167 C CA -0.386 58.693 59.018 0.101 0.000 1.756 167 C CB -0.507 27.195 27.740 -0.062 0.000 2.549 167 C HN 0.316 nan 8.230 nan 0.000 0.597 168 R N 2.827 123.470 120.500 0.238 0.000 2.282 168 R HA 0.164 4.498 4.340 -0.010 0.000 0.195 168 R C 0.527 177.014 176.300 0.312 0.000 0.909 168 R CA 0.435 56.697 56.100 0.271 0.000 1.039 168 R CB 0.091 30.495 30.300 0.173 0.000 1.015 168 R HN 0.825 nan 8.270 nan 0.000 0.513 169 S N -1.925 113.971 115.700 0.327 0.000 2.643 169 S HA 0.495 4.959 4.470 -0.010 0.000 0.270 169 S C 0.454 175.215 174.600 0.269 0.000 1.166 169 S CA -0.400 57.958 58.200 0.264 0.000 0.815 169 S CB 1.410 64.709 63.200 0.165 0.000 1.139 169 S HN -0.038 nan 8.310 nan 0.000 0.472 170 A N 0.408 123.336 122.820 0.180 0.000 1.933 170 A HA -0.080 4.233 4.320 -0.010 0.000 0.218 170 A C 2.108 179.699 177.584 0.011 0.000 1.175 170 A CA 2.269 54.375 52.037 0.115 0.000 0.628 170 A CB -1.199 17.916 19.000 0.192 0.000 0.814 170 A HN 0.826 nan 8.150 nan 0.000 0.444 171 Q N 0.365 120.253 119.800 0.147 0.000 2.084 171 Q HA -0.170 4.164 4.340 -0.010 0.000 0.202 171 Q C 1.789 177.849 176.000 0.101 0.000 0.978 171 Q CA 2.280 58.174 55.803 0.153 0.000 0.844 171 Q CB -0.380 28.485 28.738 0.212 0.000 0.898 171 Q HN 0.762 nan 8.270 nan 0.000 0.426 172 E N -0.609 119.665 120.200 0.124 0.000 2.107 172 E HA -0.143 4.200 4.350 -0.010 0.000 0.191 172 E C 2.080 178.806 176.600 0.210 0.000 0.982 172 E CA 1.007 57.494 56.400 0.145 0.000 0.809 172 E CB -0.165 29.657 29.700 0.203 0.000 0.756 172 E HN 0.432 nan 8.360 nan 0.000 0.459 173 M N 0.212 119.885 119.600 0.122 0.000 2.073 173 M HA -0.196 4.277 4.480 -0.010 0.000 0.258 173 M C 2.276 178.598 176.300 0.036 0.000 1.070 173 M CA 1.472 56.755 55.300 -0.028 0.000 1.103 173 M CB -0.335 32.073 32.600 -0.319 0.000 1.321 173 M HN 0.118 nan 8.290 nan 0.000 0.405 174 F N 1.014 120.782 119.950 -0.303 0.000 2.202 174 F HA -0.196 4.325 4.527 -0.010 0.000 0.301 174 F C 2.182 177.903 175.800 -0.132 0.000 1.082 174 F CA 1.833 59.611 58.000 -0.371 0.000 1.313 174 F CB -0.686 37.821 39.000 -0.822 0.000 1.024 174 F HN 0.086 nan 8.300 nan 0.000 0.495 175 T N -0.862 113.577 114.554 -0.192 0.000 2.770 175 T HA -0.199 4.145 4.350 -0.010 0.000 0.263 175 T C 1.763 176.344 174.700 -0.198 0.000 1.039 175 T CA 1.690 63.626 62.100 -0.273 0.000 1.142 175 T CB -0.809 67.948 68.868 -0.185 0.000 0.868 175 T HN 0.336 nan 8.240 nan 0.000 0.435 176 Y N 1.097 121.370 120.300 -0.045 0.000 2.181 176 Y HA -0.059 4.484 4.550 -0.012 0.000 0.288 176 Y C 2.304 178.223 175.900 0.032 0.000 1.146 176 Y CA 0.865 58.977 58.100 0.021 0.000 1.164 176 Y CB -0.390 38.195 38.460 0.209 0.000 0.982 176 Y HN 0.149 nan 8.280 nan 0.000 0.515 177 I N -1.435 119.262 120.570 0.212 0.000 2.226 177 I HA -0.370 3.794 4.170 -0.010 0.000 0.245 177 I C 2.281 178.382 176.117 -0.026 0.000 1.100 177 I CA 1.024 62.380 61.300 0.093 0.000 1.374 177 I CB -0.571 37.450 38.000 0.035 0.000 1.057 177 I HN 0.321 nan 8.210 nan 0.000 0.413 178 C N 0.717 119.889 119.300 -0.215 0.000 2.425 178 C HA -0.121 4.332 4.460 -0.010 0.000 0.277 178 C C 2.623 177.557 174.990 -0.093 0.000 1.280 178 C CA 0.774 59.654 59.018 -0.229 0.000 1.744 178 C CB -1.436 26.037 27.740 -0.445 0.000 1.989 178 C HN 0.547 nan 8.230 nan 0.000 0.491 179 N N 0.110 118.753 118.700 -0.095 0.000 2.084 179 N HA -0.137 4.597 4.740 -0.010 0.000 0.190 179 N C 1.440 176.963 175.510 0.021 0.000 1.030 179 N CA 1.540 54.538 53.050 -0.086 0.000 0.849 179 N CB -0.889 37.483 38.487 -0.191 0.000 1.012 179 N HN 0.748 nan 8.380 nan 0.000 0.423 180 H N 0.648 119.703 119.070 -0.024 0.000 2.289 180 H HA -0.019 4.531 4.556 -0.009 0.000 0.296 180 H C 2.077 177.501 175.328 0.160 0.000 1.091 180 H CA 1.853 57.972 56.048 0.118 0.000 1.274 180 H CB -0.155 29.698 29.762 0.152 0.000 1.364 180 H HN 0.108 nan 8.280 nan 0.000 0.490 181 I N 0.596 121.359 120.570 0.322 0.000 2.194 181 I HA -0.304 3.860 4.170 -0.010 0.000 0.246 181 I C 2.514 178.729 176.117 0.163 0.000 1.093 181 I CA 1.491 62.919 61.300 0.213 0.000 1.355 181 I CB -0.316 37.731 38.000 0.078 0.000 1.046 181 I HN 0.356 nan 8.210 nan 0.000 0.413 182 K N -0.001 120.469 120.400 0.115 0.000 2.001 182 K HA -0.229 4.084 4.320 -0.010 0.000 0.208 182 K C 2.268 178.932 176.600 0.106 0.000 1.048 182 K CA 1.800 58.135 56.287 0.080 0.000 0.932 182 K CB -0.460 32.063 32.500 0.039 0.000 0.715 182 K HN 0.218 nan 8.250 nan 0.000 0.437 183 Y N 1.411 121.729 120.300 0.030 0.000 2.128 183 Y HA -0.314 4.229 4.550 -0.012 0.000 0.284 183 Y C 2.132 178.090 175.900 0.097 0.000 1.154 183 Y CA 1.786 59.920 58.100 0.056 0.000 1.149 183 Y CB -0.371 38.127 38.460 0.063 0.000 0.976 183 Y HN 0.085 nan 8.280 nan 0.000 0.505 184 A N -0.770 122.172 122.820 0.204 0.000 1.873 184 A HA -0.144 4.170 4.320 -0.010 0.000 0.215 184 A C 2.226 179.857 177.584 0.078 0.000 1.186 184 A CA 2.164 54.284 52.037 0.140 0.000 0.616 184 A CB -1.332 17.842 19.000 0.290 0.000 0.823 184 A HN 0.514 nan 8.150 nan 0.000 0.442 185 T N -0.091 114.524 114.554 0.102 0.000 2.708 185 T HA -0.141 4.202 4.350 -0.010 0.000 0.266 185 T C 1.103 175.819 174.700 0.026 0.000 1.037 185 T CA 1.400 63.551 62.100 0.085 0.000 1.146 185 T CB -0.488 68.432 68.868 0.087 0.000 0.865 185 T HN 0.684 nan 8.240 nan 0.000 0.435 186 N N 0.935 119.624 118.700 -0.018 0.000 2.707 186 N HA -0.269 4.465 4.740 -0.010 0.000 0.253 186 N C 0.091 175.583 175.510 -0.029 0.000 0.998 186 N CA 0.709 53.725 53.050 -0.056 0.000 0.751 186 N CB -1.249 37.160 38.487 -0.129 0.000 0.920 186 N HN 0.495 nan 8.380 nan 0.000 0.539 187 R N -2.509 117.986 120.500 -0.008 0.000 3.946 187 R HA -0.235 4.099 4.340 -0.010 0.000 0.329 187 R C 1.307 177.601 176.300 -0.009 0.000 1.209 187 R CA 1.362 57.458 56.100 -0.007 0.000 0.909 187 R CB -1.785 28.506 30.300 -0.017 0.000 1.355 187 R HN 1.000 nan 8.270 nan 0.000 0.539 188 G N -0.383 108.419 108.800 0.003 0.000 2.352 188 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.204 188 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.204 188 G C -0.123 174.772 174.900 -0.009 0.000 1.004 188 G CA -0.055 45.048 45.100 0.004 0.000 0.648 188 G HN 0.290 nan 8.290 nan 0.000 0.491 189 N N 2.093 120.773 118.700 -0.034 0.000 2.807 189 N HA 0.455 5.189 4.740 -0.010 0.000 0.259 189 N C 0.767 176.247 175.510 -0.049 0.000 1.149 189 N CA -0.272 52.738 53.050 -0.066 0.000 1.042 189 N CB -0.388 38.056 38.487 -0.073 0.000 1.367 189 N HN 0.417 nan 8.380 nan 0.000 0.516 190 L N 2.104 123.322 121.223 -0.008 0.000 2.514 190 L HA 0.113 4.446 4.340 -0.010 0.000 0.280 190 L C 0.798 177.770 176.870 0.170 0.000 1.223 190 L CA 0.412 55.321 54.840 0.115 0.000 0.864 190 L CB 0.287 42.519 42.059 0.289 0.000 1.118 190 L HN 0.341 nan 8.230 nan 0.000 0.494 191 R N 1.375 121.982 120.500 0.178 0.000 2.628 191 R HA 0.368 4.702 4.340 -0.010 0.000 0.288 191 R C -0.869 175.562 176.300 0.220 0.000 0.980 191 R CA -0.688 55.521 56.100 0.182 0.000 0.891 191 R CB 2.155 32.402 30.300 -0.090 0.000 1.188 191 R HN 0.561 nan 8.270 nan 0.000 0.450 192 S N 1.336 117.165 115.700 0.215 0.000 2.548 192 S HA 0.591 5.054 4.470 -0.010 0.000 0.277 192 S C -0.317 174.296 174.600 0.021 0.000 1.315 192 S CA -0.395 57.821 58.200 0.026 0.000 1.050 192 S CB 1.400 64.563 63.200 -0.061 0.000 0.918 192 S HN 0.713 nan 8.310 nan 0.000 0.497 193 A N 2.529 125.318 122.820 -0.051 0.000 2.599 193 A HA 0.863 5.177 4.320 -0.010 0.000 0.290 193 A C -1.407 176.142 177.584 -0.057 0.000 1.101 193 A CA -0.705 51.228 52.037 -0.173 0.000 0.674 193 A CB 1.180 20.017 19.000 -0.271 0.000 1.277 193 A HN 0.826 nan 8.150 nan 0.000 0.419 194 I N 0.040 120.546 120.570 -0.107 0.000 2.787 194 I HA 0.578 4.741 4.170 -0.010 0.000 0.294 194 I C -1.492 174.670 176.117 0.075 0.000 1.365 194 I CA -0.105 61.293 61.300 0.163 0.000 1.029 194 I CB 2.377 40.445 38.000 0.113 0.000 1.313 194 I HN 0.616 nan 8.210 nan 0.000 0.431 195 T N 6.266 120.926 114.554 0.176 0.000 2.791 195 T HA 0.434 4.778 4.350 -0.010 0.000 0.288 195 T C -0.654 173.822 174.700 -0.375 0.000 0.999 195 T CA -0.354 61.699 62.100 -0.079 0.000 0.952 195 T CB 1.522 70.372 68.868 -0.030 0.000 0.938 195 T HN 0.268 nan 8.240 nan 0.000 0.444 196 V N 5.090 124.734 119.914 -0.449 0.000 2.364 196 V HA 0.453 4.567 4.120 -0.010 0.000 0.272 196 V C -0.268 175.498 176.094 -0.547 0.000 1.036 196 V CA -0.666 61.381 62.300 -0.423 0.000 0.880 196 V CB -0.085 31.473 31.823 -0.442 0.000 0.991 196 V HN 0.747 nan 8.190 nan 0.000 0.460 197 F N 4.910 124.791 119.950 -0.115 0.000 2.380 197 F HA 0.485 5.007 4.527 -0.008 0.000 0.319 197 F C -1.761 174.005 175.800 -0.056 0.000 1.113 197 F CA -2.514 55.346 58.000 -0.235 0.000 1.056 197 F CB 0.580 39.388 39.000 -0.321 0.000 1.289 197 F HN 0.311 nan 8.300 nan 0.000 0.515 198 P HA -0.091 nan 4.420 nan 0.000 0.263 198 P C -1.121 176.251 177.300 0.120 0.000 1.168 198 P CA 0.209 63.356 63.100 0.079 0.000 0.759 198 P CB 0.184 31.930 31.700 0.076 0.000 0.782 199 Q N 2.855 122.590 119.800 -0.108 0.000 2.443 199 Q HA 0.163 4.496 4.340 -0.010 0.000 0.232 199 Q C 0.226 176.073 176.000 -0.255 0.000 1.026 199 Q CA -0.741 54.722 55.803 -0.567 0.000 0.924 199 Q CB 0.628 28.749 28.738 -1.028 0.000 1.256 199 Q HN 0.308 nan 8.270 nan 0.000 0.519 200 R N 0.270 120.599 120.500 -0.285 0.000 2.570 200 R HA 0.167 4.501 4.340 -0.010 0.000 0.277 200 R C -1.338 174.884 176.300 -0.131 0.000 1.039 200 R CA -0.069 55.950 56.100 -0.136 0.000 1.065 200 R CB 0.412 30.636 30.300 -0.126 0.000 0.964 200 R HN 0.695 nan 8.270 nan 0.000 0.428 201 C N 5.540 124.801 119.300 -0.065 0.000 2.561 201 C HA 0.567 5.021 4.460 -0.010 0.000 0.319 201 C C -2.379 172.589 174.990 -0.036 0.000 1.198 201 C CA -1.785 57.202 59.018 -0.052 0.000 1.665 201 C CB 1.737 29.463 27.740 -0.022 0.000 2.258 201 C HN 0.743 nan 8.230 nan 0.000 0.493 202 P HA 0.313 nan 4.420 nan 0.000 0.276 202 P C 0.147 177.440 177.300 -0.012 0.000 1.235 202 P CA 1.098 64.186 63.100 -0.020 0.000 0.772 202 P CB 0.437 32.129 31.700 -0.014 0.000 0.871 203 G N 2.444 111.238 108.800 -0.010 0.000 2.367 203 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.295 203 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.295 203 G C -0.099 174.797 174.900 -0.007 0.000 1.019 203 G CA 0.062 45.158 45.100 -0.006 0.000 1.224 203 G HN 0.793 nan 8.290 nan 0.000 0.510 204 R N -0.865 119.628 120.500 -0.011 0.000 3.964 204 R HA 0.402 4.736 4.340 -0.010 0.000 0.244 204 R C 0.547 176.835 176.300 -0.020 0.000 1.004 204 R CA -0.147 55.945 56.100 -0.013 0.000 1.148 204 R CB -0.063 30.234 30.300 -0.005 0.000 1.234 204 R HN 1.057 nan 8.270 nan 0.000 0.567 205 G N 1.729 110.509 108.800 -0.033 0.000 2.634 205 G HA2 0.248 4.201 3.960 -0.010 0.000 0.255 205 G HA3 0.248 4.201 3.960 -0.010 0.000 0.255 205 G C -0.548 174.322 174.900 -0.049 0.000 1.205 205 G CA -0.327 44.750 45.100 -0.039 0.000 0.884 205 G HN 0.583 nan 8.290 nan 0.000 0.549 206 D N -0.812 119.572 120.400 -0.027 0.000 2.326 206 D HA 0.366 5.000 4.640 -0.010 0.000 0.251 206 D C -0.541 175.753 176.300 -0.010 0.000 1.023 206 D CA -0.161 53.852 54.000 0.021 0.000 0.966 206 D CB 1.428 42.262 40.800 0.057 0.000 1.156 206 D HN 0.126 nan 8.370 nan 0.000 0.494 207 F N 0.710 120.683 119.950 0.039 0.000 2.399 207 F HA 0.332 4.854 4.527 -0.009 0.000 0.342 207 F C 1.022 176.852 175.800 0.050 0.000 1.106 207 F CA 0.116 58.128 58.000 0.020 0.000 1.196 207 F CB 0.733 39.726 39.000 -0.012 0.000 1.163 207 F HN -0.194 nan 8.300 nan 0.000 0.547 208 R N 3.426 124.064 120.500 0.229 0.000 2.604 208 R HA 0.456 4.789 4.340 -0.010 0.000 0.270 208 R C -1.453 175.008 176.300 0.268 0.000 1.052 208 R CA -0.747 55.494 56.100 0.235 0.000 0.902 208 R CB 2.046 32.493 30.300 0.247 0.000 1.233 208 R HN 0.627 nan 8.270 nan 0.000 0.455 209 I N 2.502 123.209 120.570 0.227 0.000 2.330 209 I HA 0.148 4.312 4.170 -0.010 0.000 0.286 209 I C 0.576 176.897 176.117 0.340 0.000 1.025 209 I CA -0.478 60.947 61.300 0.208 0.000 1.197 209 I CB 1.027 39.084 38.000 0.095 0.000 1.358 209 I HN 0.536 nan 8.210 nan 0.000 0.467 210 W N 3.560 124.904 121.300 0.074 0.000 2.350 210 W HA -0.160 4.494 4.660 -0.011 0.000 0.289 210 W C 0.999 177.623 176.519 0.175 0.000 1.215 210 W CA 0.310 57.765 57.345 0.184 0.000 1.236 210 W CB -0.985 28.558 29.460 0.139 0.000 1.130 210 W HN 0.420 nan 8.180 nan 0.000 0.541 211 N N -0.029 118.831 118.700 0.267 0.000 2.479 211 N HA 0.019 4.753 4.740 -0.010 0.000 0.257 211 N C 1.307 176.885 175.510 0.112 0.000 1.232 211 N CA 0.851 53.984 53.050 0.138 0.000 0.920 211 N CB 0.691 39.195 38.487 0.028 0.000 1.105 211 N HN -0.093 nan 8.380 nan 0.000 0.444 212 S N 0.528 116.288 115.700 0.100 0.000 2.453 212 S HA -0.030 4.434 4.470 -0.010 0.000 0.231 212 S C 0.296 174.900 174.600 0.007 0.000 1.005 212 S CA 0.656 58.904 58.200 0.081 0.000 0.949 212 S CB 0.021 63.293 63.200 0.120 0.000 0.774 212 S HN 0.653 nan 8.310 nan 0.000 0.510 213 Q N -0.813 118.972 119.800 -0.026 0.000 2.456 213 Q HA 0.508 4.842 4.340 -0.010 0.000 0.284 213 Q C 0.151 176.071 176.000 -0.133 0.000 1.061 213 Q CA -0.572 55.174 55.803 -0.096 0.000 0.799 213 Q CB 1.911 30.606 28.738 -0.072 0.000 1.445 213 Q HN 0.089 nan 8.270 nan 0.000 0.411 214 L N 0.019 121.140 121.223 -0.170 0.000 2.093 214 L HA 0.018 4.352 4.340 -0.010 0.000 0.208 214 L C 0.423 177.159 176.870 -0.223 0.000 1.085 214 L CA 0.888 55.632 54.840 -0.161 0.000 0.755 214 L CB 0.113 42.076 42.059 -0.159 0.000 0.904 214 L HN 0.273 nan 8.230 nan 0.000 0.435 215 V N 1.197 120.891 119.914 -0.365 0.000 2.350 215 V HA 0.475 4.589 4.120 -0.010 0.000 0.285 215 V C -0.328 175.215 176.094 -0.918 0.000 1.014 215 V CA -0.676 61.244 62.300 -0.633 0.000 0.831 215 V CB 1.367 32.695 31.823 -0.824 0.000 1.000 215 V HN 0.166 nan 8.190 nan 0.000 0.433 216 R N 2.629 122.742 120.500 -0.645 0.000 2.774 216 R HA 0.545 4.878 4.340 -0.010 0.000 0.272 216 R C -1.474 174.596 176.300 -0.384 0.000 1.000 216 R CA -0.856 54.944 56.100 -0.501 0.000 0.906 216 R CB 2.033 32.224 30.300 -0.183 0.000 1.227 216 R HN 0.614 nan 8.270 nan 0.000 0.468 217 Y N 0.066 120.346 120.300 -0.034 0.000 2.342 217 Y HA 0.527 5.071 4.550 -0.010 0.000 0.334 217 Y C 1.004 176.875 175.900 -0.048 0.000 1.067 217 Y CA -0.979 57.124 58.100 0.005 0.000 1.128 217 Y CB 1.770 40.295 38.460 0.109 0.000 1.200 217 Y HN 0.651 nan 8.280 nan 0.000 0.464 218 A N 1.958 124.821 122.820 0.072 0.000 2.448 218 A HA 0.528 4.842 4.320 -0.010 0.000 0.239 218 A C 0.483 177.842 177.584 -0.375 0.000 1.080 218 A CA 0.283 52.209 52.037 -0.186 0.000 0.779 218 A CB -0.164 18.698 19.000 -0.229 0.000 1.026 218 A HN 0.916 nan 8.150 nan 0.000 0.499 219 G N 0.209 108.741 108.800 -0.446 0.000 2.782 219 G HA2 0.537 4.491 3.960 -0.010 0.000 0.289 219 G HA3 0.537 4.491 3.960 -0.010 0.000 0.289 219 G C -1.244 173.459 174.900 -0.329 0.000 1.463 219 G CA -0.265 44.625 45.100 -0.350 0.000 1.019 219 G HN 0.488 nan 8.290 nan 0.000 0.536 220 Y N 1.502 121.819 120.300 0.028 0.000 2.367 220 Y HA 0.388 4.932 4.550 -0.010 0.000 0.342 220 Y C 1.152 177.056 175.900 0.006 0.000 0.979 220 Y CA -1.061 57.055 58.100 0.026 0.000 1.161 220 Y CB 1.155 39.627 38.460 0.019 0.000 1.155 220 Y HN 0.332 nan 8.280 nan 0.000 0.503 221 R N 3.547 124.129 120.500 0.137 0.000 2.387 221 R HA 0.069 4.403 4.340 -0.010 0.000 0.321 221 R C -0.128 176.219 176.300 0.078 0.000 1.174 221 R CA -0.384 55.764 56.100 0.080 0.000 1.002 221 R CB 0.116 30.451 30.300 0.058 0.000 1.028 221 R HN 0.578 nan 8.270 nan 0.000 0.482 222 Q N 1.624 121.465 119.800 0.068 0.000 2.421 222 Q HA -0.041 4.293 4.340 -0.010 0.000 0.255 222 Q C 0.125 176.143 176.000 0.029 0.000 1.013 222 Q CA 0.076 55.906 55.803 0.044 0.000 0.895 222 Q CB 0.556 29.315 28.738 0.036 0.000 1.271 222 Q HN 0.259 nan 8.270 nan 0.000 0.460 223 Q N 2.070 121.880 119.800 0.017 0.000 2.348 223 Q HA 0.107 4.441 4.340 -0.010 0.000 0.251 223 Q C -0.967 175.039 176.000 0.010 0.000 1.113 223 Q CA 0.609 56.419 55.803 0.012 0.000 0.902 223 Q CB -0.555 28.186 28.738 0.005 0.000 1.333 223 Q HN 0.745 nan 8.270 nan 0.000 0.457 224 D N 1.188 121.596 120.400 0.013 0.000 4.425 224 D HA 0.021 4.655 4.640 -0.010 0.000 0.111 224 D C 0.752 177.061 176.300 0.015 0.000 0.401 224 D CA 0.505 54.512 54.000 0.012 0.000 0.580 224 D CB -1.083 39.723 40.800 0.010 0.000 1.642 224 D HN 0.642 nan 8.370 nan 0.000 0.031 225 G N 0.493 109.304 108.800 0.018 0.000 2.475 225 G HA2 -0.229 3.724 3.960 -0.010 0.000 0.209 225 G HA3 -0.229 3.724 3.960 -0.010 0.000 0.209 225 G C 0.658 175.571 174.900 0.021 0.000 1.127 225 G CA 0.462 45.574 45.100 0.020 0.000 0.681 225 G HN 1.331 nan 8.290 nan 0.000 0.517 226 S N -0.215 115.497 115.700 0.020 0.000 2.592 226 S HA 0.536 5.000 4.470 -0.010 0.000 0.256 226 S C 0.052 174.664 174.600 0.020 0.000 1.369 226 S CA 0.487 58.698 58.200 0.018 0.000 0.984 226 S CB 1.804 65.014 63.200 0.018 0.000 0.919 226 S HN 1.370 nan 8.310 nan 0.000 0.576 227 V N 1.187 121.105 119.914 0.008 0.000 2.569 227 V HA 0.474 4.588 4.120 -0.010 0.000 0.301 227 V C -0.024 176.063 176.094 -0.012 0.000 1.044 227 V CA -0.746 61.556 62.300 0.003 0.000 0.874 227 V CB 1.591 33.397 31.823 -0.028 0.000 1.002 227 V HN 0.926 nan 8.190 nan 0.000 0.424 228 R N 2.900 123.431 120.500 0.051 0.000 2.265 228 R HA 0.648 4.982 4.340 -0.010 0.000 0.314 228 R C 0.651 176.955 176.300 0.006 0.000 1.053 228 R CA 1.108 57.253 56.100 0.074 0.000 0.931 228 R CB 0.912 31.330 30.300 0.196 0.000 1.024 228 R HN 1.229 nan 8.270 nan 0.000 0.457 229 G N 2.844 111.560 108.800 -0.140 0.000 2.472 229 G HA2 -0.234 3.719 3.960 -0.010 0.000 0.205 229 G HA3 -0.234 3.719 3.960 -0.010 0.000 0.205 229 G C -1.337 173.230 174.900 -0.555 0.000 1.270 229 G CA -0.298 44.638 45.100 -0.274 0.000 0.974 229 G HN 0.627 nan 8.290 nan 0.000 0.542 230 D N 1.411 121.576 120.400 -0.393 0.000 2.365 230 D HA 0.481 5.115 4.640 -0.010 0.000 0.237 230 D C -0.908 175.282 176.300 -0.183 0.000 1.190 230 D CA -1.737 52.038 54.000 -0.374 0.000 0.867 230 D CB 1.332 42.218 40.800 0.144 0.000 1.050 230 D HN -0.015 nan 8.370 nan 0.000 0.491 231 P HA -0.168 nan 4.420 nan 0.000 0.217 231 P C 0.972 178.273 177.300 0.003 0.000 1.148 231 P CA 1.234 64.292 63.100 -0.071 0.000 0.834 231 P CB 0.253 31.925 31.700 -0.047 0.000 0.783 232 A N -0.578 122.263 122.820 0.035 0.000 2.019 232 A HA -0.152 4.162 4.320 -0.010 0.000 0.219 232 A C 1.650 179.285 177.584 0.086 0.000 1.164 232 A CA 1.466 53.558 52.037 0.092 0.000 0.644 232 A CB -0.924 18.158 19.000 0.136 0.000 0.805 232 A HN 0.179 nan 8.150 nan 0.000 0.449 233 N N -0.225 118.507 118.700 0.052 0.000 2.279 233 N HA 0.143 4.877 4.740 -0.010 0.000 0.226 233 N C 1.077 176.582 175.510 -0.009 0.000 1.126 233 N CA 0.133 53.202 53.050 0.031 0.000 0.846 233 N CB 0.626 39.126 38.487 0.023 0.000 1.050 233 N HN 0.203 nan 8.380 nan 0.000 0.502 234 V N 1.175 121.088 119.914 -0.002 0.000 2.287 234 V HA -0.264 3.849 4.120 -0.010 0.000 0.248 234 V C 2.496 178.593 176.094 0.006 0.000 1.053 234 V CA 1.972 64.269 62.300 -0.005 0.000 1.027 234 V CB -0.240 31.592 31.823 0.015 0.000 0.646 234 V HN 0.407 nan 8.190 nan 0.000 0.447 235 E N -0.276 119.936 120.200 0.019 0.000 2.051 235 E HA -0.254 4.090 4.350 -0.010 0.000 0.192 235 E C 2.132 178.682 176.600 -0.084 0.000 0.991 235 E CA 1.773 58.170 56.400 -0.006 0.000 0.799 235 E CB -0.231 29.503 29.700 0.056 0.000 0.748 235 E HN 0.489 nan 8.360 nan 0.000 0.449 236 I N 0.902 121.435 120.570 -0.062 0.000 2.394 236 I HA -0.188 3.976 4.170 -0.010 0.000 0.251 236 I C 1.978 178.042 176.117 -0.089 0.000 1.136 236 I CA 1.514 62.747 61.300 -0.111 0.000 1.425 236 I CB -0.371 37.612 38.000 -0.027 0.000 1.079 236 I HN 0.110 nan 8.210 nan 0.000 0.425 237 T N 0.260 114.787 114.554 -0.045 0.000 2.708 237 T HA -0.170 4.173 4.350 -0.010 0.000 0.266 237 T C 1.751 176.512 174.700 0.102 0.000 1.037 237 T CA 1.809 63.916 62.100 0.012 0.000 1.146 237 T CB -0.263 68.599 68.868 -0.010 0.000 0.865 237 T HN 0.453 nan 8.240 nan 0.000 0.435 238 E N 0.522 120.757 120.200 0.059 0.000 2.204 238 E HA 0.006 4.349 4.350 -0.010 0.000 0.194 238 E C 2.091 178.723 176.600 0.053 0.000 0.989 238 E CA 0.572 57.017 56.400 0.074 0.000 0.824 238 E CB -0.177 29.547 29.700 0.040 0.000 0.756 238 E HN 0.416 nan 8.360 nan 0.000 0.477 239 L N -0.102 121.108 121.223 -0.022 0.000 2.156 239 L HA -0.143 4.191 4.340 -0.010 0.000 0.208 239 L C 2.316 179.231 176.870 0.074 0.000 1.095 239 L CA 0.390 55.222 54.840 -0.013 0.000 0.770 239 L CB -0.129 41.801 42.059 -0.216 0.000 0.914 239 L HN 0.304 nan 8.230 nan 0.000 0.439 240 C N -0.213 119.108 119.300 0.035 0.000 2.450 240 C HA -0.080 4.374 4.460 -0.010 0.000 0.279 240 C C 2.680 177.829 174.990 0.264 0.000 1.335 240 C CA 0.388 59.435 59.018 0.048 0.000 1.749 240 C CB -0.446 27.214 27.740 -0.132 0.000 1.963 240 C HN 0.417 nan 8.230 nan 0.000 0.501 241 I N 0.229 120.980 120.570 0.301 0.000 2.286 241 I HA -0.212 3.952 4.170 -0.010 0.000 0.245 241 I C 2.733 178.935 176.117 0.141 0.000 1.104 241 I CA 1.315 62.771 61.300 0.259 0.000 1.397 241 I CB -0.685 37.440 38.000 0.208 0.000 1.072 241 I HN 0.411 nan 8.210 nan 0.000 0.417 242 Q N 0.587 120.458 119.800 0.117 0.000 2.234 242 Q HA -0.236 4.098 4.340 -0.010 0.000 0.206 242 Q C 0.776 176.747 176.000 -0.047 0.000 0.980 242 Q CA 1.578 57.402 55.803 0.035 0.000 0.869 242 Q CB 0.020 28.786 28.738 0.046 0.000 0.912 242 Q HN 0.563 nan 8.270 nan 0.000 0.436 243 H N -1.466 117.595 119.070 -0.015 0.000 2.640 243 H HA 0.293 4.842 4.556 -0.010 0.000 0.312 243 H C 0.510 175.819 175.328 -0.032 0.000 1.110 243 H CA 0.568 56.582 56.048 -0.057 0.000 1.098 243 H CB 0.481 30.163 29.762 -0.134 0.000 1.485 243 H HN 0.462 nan 8.280 nan 0.000 0.526 244 G N -0.229 108.608 108.800 0.062 0.000 2.159 244 G HA2 -0.291 3.662 3.960 -0.010 0.000 0.256 244 G HA3 -0.291 3.662 3.960 -0.010 0.000 0.256 244 G C 0.058 175.032 174.900 0.124 0.000 0.977 244 G CA 0.056 45.187 45.100 0.051 0.000 0.652 244 G HN 0.456 nan 8.290 nan 0.000 0.531 245 W N 2.507 123.792 121.300 -0.025 0.000 2.272 245 W HA 0.591 5.245 4.660 -0.010 0.000 0.318 245 W C 0.911 177.427 176.519 -0.004 0.000 1.255 245 W CA -0.120 57.213 57.345 -0.019 0.000 1.200 245 W CB 0.893 30.351 29.460 -0.003 0.000 1.170 245 W HN 0.526 nan 8.180 nan 0.000 0.549 246 T N 6.996 121.265 114.554 -0.476 0.000 2.762 246 T HA 0.419 4.763 4.350 -0.010 0.000 0.303 246 T C -1.837 172.177 174.700 -1.142 0.000 0.977 246 T CA -1.829 59.943 62.100 -0.547 0.000 0.961 246 T CB 0.848 69.532 68.868 -0.307 0.000 0.944 246 T HN 0.364 nan 8.240 nan 0.000 0.481 247 P HA 0.359 nan 4.420 nan 0.000 0.274 247 P C 0.498 177.389 177.300 -0.682 0.000 1.264 247 P CA -0.097 62.290 63.100 -1.189 0.000 0.795 247 P CB 0.491 31.885 31.700 -0.510 0.000 1.064 248 G N -0.243 108.300 108.800 -0.428 0.000 3.119 248 G HA2 0.440 4.393 3.960 -0.010 0.000 0.206 248 G HA3 0.440 4.393 3.960 -0.010 0.000 0.206 248 G C -0.087 174.516 174.900 -0.496 0.000 1.313 248 G CA -0.512 44.444 45.100 -0.239 0.000 1.010 248 G HN 0.666 nan 8.290 nan 0.000 0.578 249 N N -1.380 117.154 118.700 -0.276 0.000 2.193 249 N HA 0.213 4.946 4.740 -0.010 0.000 0.236 249 N C 0.470 175.969 175.510 -0.017 0.000 1.347 249 N CA 0.253 53.095 53.050 -0.347 0.000 0.812 249 N CB 0.259 38.589 38.487 -0.261 0.000 1.297 249 N HN 0.721 nan 8.380 nan 0.000 0.499 250 G N 0.405 109.291 108.800 0.144 0.000 2.557 250 G HA2 0.352 4.305 3.960 -0.010 0.000 0.292 250 G HA3 0.352 4.305 3.960 -0.010 0.000 0.292 250 G C 0.489 175.508 174.900 0.197 0.000 1.237 250 G CA -0.691 44.512 45.100 0.172 0.000 0.978 250 G HN 0.165 nan 8.290 nan 0.000 0.498 251 R N -1.197 119.350 120.500 0.078 0.000 2.210 251 R HA 0.134 4.467 4.340 -0.010 0.000 0.203 251 R C -0.100 175.857 176.300 -0.572 0.000 1.010 251 R CA 0.653 56.629 56.100 -0.206 0.000 1.008 251 R CB 0.192 30.305 30.300 -0.311 0.000 0.923 251 R HN 0.397 nan 8.270 nan 0.000 0.469 252 F N 1.066 120.965 119.950 -0.085 0.000 2.597 252 F HA 0.266 4.787 4.527 -0.011 0.000 0.336 252 F C -0.662 175.048 175.800 -0.150 0.000 1.432 252 F CA -1.076 56.591 58.000 -0.554 0.000 1.120 252 F CB 0.641 39.119 39.000 -0.870 0.000 1.253 252 F HN -0.269 nan 8.300 nan 0.000 0.546 253 D N 1.740 122.287 120.400 0.245 0.000 2.316 253 D HA 0.174 4.808 4.640 -0.010 0.000 0.245 253 D C 0.231 176.781 176.300 0.417 0.000 1.171 253 D CA 0.112 54.331 54.000 0.364 0.000 0.856 253 D CB 2.295 43.373 40.800 0.463 0.000 1.090 253 D HN -0.030 nan 8.370 nan 0.000 0.476 254 V N 3.842 123.977 119.914 0.368 0.000 2.540 254 V HA -0.040 4.074 4.120 -0.010 0.000 0.297 254 V C 1.054 177.180 176.094 0.053 0.000 1.024 254 V CA -0.064 62.352 62.300 0.193 0.000 1.105 254 V CB 0.288 32.185 31.823 0.124 0.000 0.938 254 V HN 0.351 nan 8.190 nan 0.000 0.482 255 L N 8.145 129.295 121.223 -0.120 0.000 2.436 255 L HA 0.378 4.712 4.340 -0.010 0.000 0.265 255 L C -1.742 174.896 176.870 -0.387 0.000 1.168 255 L CA -1.376 53.244 54.840 -0.367 0.000 0.815 255 L CB 1.189 43.051 42.059 -0.329 0.000 1.109 255 L HN 0.501 nan 8.230 nan 0.000 0.462 256 P HA 0.264 nan 4.420 nan 0.000 0.282 256 P C -1.165 175.963 177.300 -0.287 0.000 1.259 256 P CA -0.569 62.273 63.100 -0.430 0.000 0.826 256 P CB 1.174 32.475 31.700 -0.666 0.000 1.064 257 L N 1.614 122.762 121.223 -0.125 0.000 2.350 257 L HA 0.293 4.627 4.340 -0.010 0.000 0.275 257 L C 0.441 177.284 176.870 -0.046 0.000 1.099 257 L CA -0.836 53.974 54.840 -0.052 0.000 0.808 257 L CB 0.522 42.608 42.059 0.045 0.000 1.149 257 L HN 0.218 nan 8.230 nan 0.000 0.442 258 L N 5.025 126.204 121.223 -0.073 0.000 2.335 258 L HA 0.433 4.766 4.340 -0.010 0.000 0.268 258 L C -0.447 176.320 176.870 -0.172 0.000 1.037 258 L CA -0.055 54.665 54.840 -0.200 0.000 0.895 258 L CB 0.537 42.416 42.059 -0.300 0.000 1.266 258 L HN 0.384 nan 8.230 nan 0.000 0.439 259 L N 3.266 124.456 121.223 -0.056 0.000 2.312 259 L HA 0.489 4.822 4.340 -0.010 0.000 0.281 259 L C 0.133 176.949 176.870 -0.091 0.000 1.070 259 L CA -0.298 54.517 54.840 -0.041 0.000 0.805 259 L CB 1.312 43.328 42.059 -0.072 0.000 1.174 259 L HN 0.524 nan 8.230 nan 0.000 0.434 260 Q N 2.454 122.230 119.800 -0.041 0.000 2.333 260 Q HA 0.646 4.980 4.340 -0.010 0.000 0.268 260 Q C -1.092 174.847 176.000 -0.102 0.000 1.007 260 Q CA -0.626 55.149 55.803 -0.046 0.000 0.810 260 Q CB 2.102 30.921 28.738 0.134 0.000 1.264 260 Q HN 0.785 nan 8.270 nan 0.000 0.452 261 A N 5.082 127.782 122.820 -0.200 0.000 2.295 261 A HA 0.644 4.958 4.320 -0.010 0.000 0.318 261 A C -2.451 174.839 177.584 -0.490 0.000 1.134 261 A CA -1.750 49.979 52.037 -0.513 0.000 0.827 261 A CB 0.379 19.224 19.000 -0.258 0.000 1.136 261 A HN 0.613 nan 8.150 nan 0.000 0.493 262 P HA 0.009 nan 4.420 nan 0.000 0.260 262 P C -0.746 176.443 177.300 -0.186 0.000 1.172 262 P CA 0.895 63.773 63.100 -0.370 0.000 0.760 262 P CB 0.085 31.576 31.700 -0.349 0.000 0.773 263 D N 0.511 120.852 120.400 -0.099 0.000 2.699 263 D HA -0.169 4.465 4.640 -0.010 0.000 0.239 263 D C -0.184 176.090 176.300 -0.042 0.000 1.136 263 D CA 1.188 55.160 54.000 -0.047 0.000 0.668 263 D CB -0.603 40.173 40.800 -0.040 0.000 1.060 263 D HN 0.438 nan 8.370 nan 0.000 0.429 264 E N -0.000 120.174 120.200 -0.044 0.000 2.331 264 E HA 0.373 4.717 4.350 -0.010 0.000 0.275 264 E C -2.309 174.281 176.600 -0.017 0.000 0.895 264 E CA -1.534 54.843 56.400 -0.038 0.000 0.753 264 E CB 2.326 31.985 29.700 -0.069 0.000 1.216 264 E HN -0.047 nan 8.360 nan 0.000 0.434 265 P HA 0.220 nan 4.420 nan 0.000 0.275 265 P C -2.462 174.758 177.300 -0.133 0.000 1.228 265 P CA -1.336 61.756 63.100 -0.013 0.000 0.786 265 P CB -0.123 31.587 31.700 0.016 0.000 0.927 266 P HA 0.090 nan 4.420 nan 0.000 0.264 266 P C -0.142 176.941 177.300 -0.361 0.000 1.193 266 P CA 0.544 63.303 63.100 -0.569 0.000 0.763 266 P CB 0.787 31.616 31.700 -1.452 0.000 0.810 267 E N 1.302 121.378 120.200 -0.207 0.000 2.283 267 E HA 0.407 4.751 4.350 -0.010 0.000 0.267 267 E C -0.490 175.918 176.600 -0.320 0.000 1.045 267 E CA -0.919 55.343 56.400 -0.229 0.000 0.884 267 E CB 0.868 30.488 29.700 -0.133 0.000 1.106 267 E HN 0.313 nan 8.360 nan 0.000 0.408 268 L N 2.096 122.980 121.223 -0.565 0.000 2.325 268 L HA 0.533 4.867 4.340 -0.010 0.000 0.278 268 L C -1.604 174.737 176.870 -0.882 0.000 1.023 268 L CA -0.107 54.445 54.840 -0.480 0.000 0.811 268 L CB 0.654 42.536 42.059 -0.296 0.000 1.249 268 L HN 0.396 nan 8.230 nan 0.000 0.431 269 F N 3.958 123.689 119.950 -0.365 0.000 2.601 269 F HA 0.560 5.081 4.527 -0.010 0.000 0.309 269 F C -0.854 174.716 175.800 -0.383 0.000 1.089 269 F CA -0.696 56.969 58.000 -0.559 0.000 0.940 269 F CB 1.612 39.920 39.000 -1.154 0.000 1.273 269 F HN 0.134 nan 8.300 nan 0.000 0.450 270 L N 3.436 124.591 121.223 -0.113 0.000 2.307 270 L HA 0.532 4.865 4.340 -0.010 0.000 0.284 270 L C -0.698 176.289 176.870 0.194 0.000 1.023 270 L CA -0.842 54.017 54.840 0.032 0.000 0.810 270 L CB 1.652 43.757 42.059 0.077 0.000 1.231 270 L HN 0.480 nan 8.230 nan 0.000 0.423 271 L N 4.570 125.910 121.223 0.195 0.000 2.319 271 L HA 0.274 4.607 4.340 -0.010 0.000 0.280 271 L C -1.979 174.996 176.870 0.175 0.000 1.099 271 L CA -1.650 53.332 54.840 0.237 0.000 0.828 271 L CB 0.592 42.730 42.059 0.132 0.000 1.150 271 L HN 0.299 nan 8.230 nan 0.000 0.442 272 P HA 0.046 nan 4.420 nan 0.000 0.261 272 P C -2.037 175.317 177.300 0.091 0.000 1.203 272 P CA -0.877 62.296 63.100 0.121 0.000 0.767 272 P CB 0.370 32.128 31.700 0.096 0.000 0.785 273 P HA -0.250 nan 4.420 nan 0.000 0.216 273 P C 0.921 178.259 177.300 0.063 0.000 1.154 273 P CA 1.565 64.713 63.100 0.080 0.000 0.865 273 P CB -0.164 31.585 31.700 0.082 0.000 0.789 274 E N -1.159 119.074 120.200 0.055 0.000 2.463 274 E HA -0.112 4.232 4.350 -0.010 0.000 0.201 274 E C 1.747 178.370 176.600 0.038 0.000 1.045 274 E CA 0.658 57.083 56.400 0.041 0.000 0.872 274 E CB -0.949 28.771 29.700 0.035 0.000 0.797 274 E HN 0.296 nan 8.360 nan 0.000 0.538 275 L N 0.180 121.429 121.223 0.043 0.000 2.221 275 L HA 0.081 4.415 4.340 -0.010 0.000 0.202 275 L C 0.389 177.285 176.870 0.044 0.000 1.074 275 L CA 0.107 54.969 54.840 0.037 0.000 0.795 275 L CB 0.466 42.543 42.059 0.029 0.000 0.960 275 L HN 0.012 nan 8.230 nan 0.000 0.458 276 V N 2.612 122.556 119.914 0.049 0.000 2.341 276 V HA 0.009 4.123 4.120 -0.010 0.000 0.248 276 V C 0.224 176.361 176.094 0.072 0.000 1.107 276 V CA -0.329 62.002 62.300 0.053 0.000 1.069 276 V CB 0.178 32.029 31.823 0.046 0.000 1.177 276 V HN 0.086 nan 8.190 nan 0.000 0.492 277 L N 5.787 127.057 121.223 0.079 0.000 2.410 277 L HA 0.368 4.702 4.340 -0.010 0.000 0.273 277 L C 0.274 177.199 176.870 0.093 0.000 1.152 277 L CA 0.787 55.669 54.840 0.069 0.000 0.855 277 L CB 0.252 42.347 42.059 0.060 0.000 1.129 277 L HN 0.660 nan 8.230 nan 0.000 0.463 278 E N 3.257 123.489 120.200 0.054 0.000 2.359 278 E HA 0.648 4.991 4.350 -0.010 0.000 0.266 278 E C -1.491 175.072 176.600 -0.063 0.000 0.920 278 E CA -1.079 55.351 56.400 0.050 0.000 0.788 278 E CB 2.399 32.150 29.700 0.086 0.000 1.279 278 E HN 0.352 nan 8.360 nan 0.000 0.438 279 V N 2.540 122.388 119.914 -0.110 0.000 2.483 279 V HA 0.333 4.446 4.120 -0.010 0.000 0.297 279 V C -2.385 173.635 176.094 -0.124 0.000 1.027 279 V CA -1.791 60.374 62.300 -0.224 0.000 0.855 279 V CB 1.654 33.111 31.823 -0.611 0.000 0.995 279 V HN 0.545 nan 8.190 nan 0.000 0.424 280 P HA 0.319 nan 4.420 nan 0.000 0.282 280 P C -0.777 176.515 177.300 -0.014 0.000 1.262 280 P CA -0.218 62.842 63.100 -0.067 0.000 0.773 280 P CB 1.193 32.863 31.700 -0.050 0.000 0.879 281 L N 3.891 125.141 121.223 0.044 0.000 2.331 281 L HA 0.373 4.707 4.340 -0.010 0.000 0.278 281 L C 1.140 178.160 176.870 0.249 0.000 1.106 281 L CA 0.015 54.946 54.840 0.152 0.000 0.824 281 L CB 0.342 42.558 42.059 0.261 0.000 1.142 281 L HN 0.520 nan 8.230 nan 0.000 0.443 282 E N 2.375 122.678 120.200 0.171 0.000 2.383 282 E HA 0.343 4.687 4.350 -0.010 0.000 0.275 282 E C -1.384 175.205 176.600 -0.019 0.000 0.918 282 E CA -0.925 55.589 56.400 0.191 0.000 0.764 282 E CB 2.084 31.879 29.700 0.159 0.000 1.252 282 E HN 0.485 nan 8.360 nan 0.000 0.449 283 H N 2.669 121.583 119.070 -0.260 0.000 2.472 283 H HA 0.256 4.806 4.556 -0.010 0.000 0.335 283 H C -1.733 173.293 175.328 -0.503 0.000 1.136 283 H CA -2.207 53.543 56.048 -0.497 0.000 1.264 283 H CB 1.938 31.335 29.762 -0.608 0.000 1.486 283 H HN 0.460 nan 8.280 nan 0.000 0.517 284 P HA -0.080 nan 4.420 nan 0.000 0.223 284 P C 0.848 178.051 177.300 -0.162 0.000 1.151 284 P CA 1.457 64.125 63.100 -0.720 0.000 0.787 284 P CB 0.541 31.723 31.700 -0.863 0.000 0.788 285 T N -4.620 110.026 114.554 0.152 0.000 3.010 285 T HA 0.180 4.523 4.350 -0.010 0.000 0.253 285 T C 0.884 175.499 174.700 -0.141 0.000 0.939 285 T CA -0.189 61.910 62.100 -0.001 0.000 0.910 285 T CB -0.634 68.240 68.868 0.010 0.000 1.226 285 T HN -0.074 nan 8.240 nan 0.000 0.508 286 L N 2.792 123.771 121.223 -0.407 0.000 2.395 286 L HA 0.351 4.684 4.340 -0.010 0.000 0.268 286 L C 1.371 177.861 176.870 -0.634 0.000 1.223 286 L CA -0.138 54.276 54.840 -0.711 0.000 1.093 286 L CB 0.055 41.361 42.059 -1.254 0.000 1.349 286 L HN 0.323 nan 8.230 nan 0.000 0.427 287 E N 2.570 122.591 120.200 -0.298 0.000 2.187 287 E HA -0.223 4.121 4.350 -0.010 0.000 0.199 287 E C 1.571 178.127 176.600 -0.074 0.000 1.004 287 E CA 1.695 58.023 56.400 -0.120 0.000 0.813 287 E CB 0.035 29.740 29.700 0.009 0.000 0.736 287 E HN 0.799 nan 8.360 nan 0.000 0.468 288 W N -0.396 120.948 121.300 0.074 0.000 2.699 288 W HA -0.034 4.620 4.660 -0.010 0.000 0.249 288 W C 1.440 178.004 176.519 0.075 0.000 1.280 288 W CA -0.201 57.178 57.345 0.057 0.000 1.345 288 W CB -0.951 28.521 29.460 0.021 0.000 1.128 288 W HN -0.032 nan 8.180 nan 0.000 0.642 289 F N 2.901 122.565 119.950 -0.475 0.000 2.046 289 F HA -0.184 4.337 4.527 -0.010 0.000 0.297 289 F C 2.826 178.622 175.800 -0.007 0.000 1.123 289 F CA 3.329 61.168 58.000 -0.268 0.000 1.199 289 F CB -0.753 38.020 39.000 -0.379 0.000 0.972 289 F HN -0.072 nan 8.300 nan 0.000 0.474 290 A N 0.248 123.195 122.820 0.212 0.000 1.927 290 A HA -0.268 4.046 4.320 -0.010 0.000 0.220 290 A C 2.262 179.896 177.584 0.084 0.000 1.185 290 A CA 2.073 54.203 52.037 0.156 0.000 0.639 290 A CB -1.671 17.397 19.000 0.113 0.000 0.820 290 A HN 0.520 nan 8.150 nan 0.000 0.451 291 A N -0.800 122.074 122.820 0.090 0.000 2.225 291 A HA 0.123 4.437 4.320 -0.010 0.000 0.215 291 A C 1.833 179.449 177.584 0.054 0.000 1.164 291 A CA 1.097 53.182 52.037 0.081 0.000 0.710 291 A CB -0.566 18.503 19.000 0.115 0.000 0.780 291 A HN 0.517 nan 8.150 nan 0.000 0.473 292 L N -1.157 120.069 121.223 0.004 0.000 2.552 292 L HA 0.091 4.425 4.340 -0.010 0.000 0.227 292 L C 1.742 178.622 176.870 0.016 0.000 1.146 292 L CA 0.466 55.291 54.840 -0.026 0.000 0.858 292 L CB -0.494 41.451 42.059 -0.190 0.000 0.969 292 L HN 0.549 nan 8.230 nan 0.000 0.451 293 G N 1.135 109.943 108.800 0.014 0.000 2.283 293 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.280 293 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.280 293 G C 0.221 175.082 174.900 -0.064 0.000 1.029 293 G CA 0.108 45.212 45.100 0.008 0.000 0.840 293 G HN 0.277 nan 8.290 nan 0.000 0.505 294 L N -0.442 120.735 121.223 -0.077 0.000 2.418 294 L HA 0.774 5.107 4.340 -0.010 0.000 0.265 294 L C 1.074 177.728 176.870 -0.360 0.000 1.143 294 L CA -0.580 54.141 54.840 -0.198 0.000 0.809 294 L CB 1.004 43.087 42.059 0.040 0.000 1.124 294 L HN 0.600 nan 8.230 nan 0.000 0.456 295 R N 1.475 121.560 120.500 -0.692 0.000 2.728 295 R HA 0.476 4.810 4.340 -0.010 0.000 0.274 295 R C -2.265 173.989 176.300 -0.076 0.000 1.030 295 R CA -0.992 54.878 56.100 -0.382 0.000 0.876 295 R CB 1.703 31.710 30.300 -0.489 0.000 1.259 295 R HN 0.676 nan 8.270 nan 0.000 0.468 296 W N 1.779 123.047 121.300 -0.053 0.000 3.248 296 W HA 0.327 4.980 4.660 -0.011 0.000 0.311 296 W C -1.192 175.407 176.519 0.133 0.000 1.258 296 W CA -0.933 56.479 57.345 0.111 0.000 1.191 296 W CB 1.816 31.235 29.460 -0.067 0.000 1.389 296 W HN 0.698 nan 8.180 nan 0.000 0.561 297 Y N 1.099 121.327 120.300 -0.120 0.000 2.299 297 Y HA 0.535 5.078 4.550 -0.011 0.000 0.335 297 Y C 0.776 176.880 175.900 0.340 0.000 1.287 297 Y CA 0.281 58.400 58.100 0.031 0.000 1.424 297 Y CB 0.171 38.528 38.460 -0.172 0.000 1.326 297 Y HN 0.324 nan 8.280 nan 0.000 0.567 298 A N 1.467 124.548 122.820 0.434 0.000 2.095 298 A HA 0.157 4.471 4.320 -0.010 0.000 0.212 298 A C 0.320 178.225 177.584 0.535 0.000 1.162 298 A CA 0.072 52.400 52.037 0.485 0.000 0.753 298 A CB -0.180 18.980 19.000 0.266 0.000 0.840 298 A HN 0.640 nan 8.150 nan 0.000 0.468 299 L N 2.257 123.783 121.223 0.505 0.000 2.264 299 L HA 0.412 4.746 4.340 -0.010 0.000 0.287 299 L C -2.565 174.493 176.870 0.315 0.000 1.039 299 L CA -2.196 52.848 54.840 0.341 0.000 0.829 299 L CB 1.430 43.609 42.059 0.200 0.000 1.211 299 L HN -0.032 nan 8.230 nan 0.000 0.427 300 P HA 0.335 nan 4.420 nan 0.000 0.288 300 P C -1.423 175.797 177.300 -0.134 0.000 1.363 300 P CA -0.319 62.670 63.100 -0.186 0.000 0.837 300 P CB 1.294 32.492 31.700 -0.837 0.000 0.981 301 A N 4.515 127.263 122.820 -0.120 0.000 2.410 301 A HA 0.431 4.745 4.320 -0.010 0.000 0.289 301 A C -0.301 177.079 177.584 -0.340 0.000 1.200 301 A CA -0.654 51.244 52.037 -0.233 0.000 0.751 301 A CB 0.972 19.852 19.000 -0.200 0.000 1.161 301 A HN 0.289 nan 8.150 nan 0.000 0.459 302 V N 2.875 122.430 119.914 -0.597 0.000 2.555 302 V HA 0.324 4.438 4.120 -0.010 0.000 0.286 302 V C 1.189 176.857 176.094 -0.710 0.000 1.044 302 V CA 1.084 62.986 62.300 -0.662 0.000 1.026 302 V CB 1.181 32.451 31.823 -0.921 0.000 0.981 302 V HN 1.144 nan 8.190 nan 0.000 0.480 303 S N 1.581 117.078 115.700 -0.339 0.000 2.847 303 S HA 0.069 4.532 4.470 -0.010 0.000 0.254 303 S C 0.733 175.307 174.600 -0.044 0.000 1.039 303 S CA -0.063 58.021 58.200 -0.194 0.000 1.113 303 S CB -0.087 63.042 63.200 -0.119 0.000 1.092 303 S HN 0.814 nan 8.310 nan 0.000 0.620 304 N N 1.094 119.783 118.700 -0.019 0.000 2.177 304 N HA 0.286 5.019 4.740 -0.010 0.000 0.218 304 N C -0.025 175.552 175.510 0.111 0.000 1.182 304 N CA -0.320 52.768 53.050 0.063 0.000 0.882 304 N CB -0.069 38.465 38.487 0.078 0.000 1.052 304 N HN 0.372 nan 8.380 nan 0.000 0.519 305 M N 0.770 120.447 119.600 0.129 0.000 2.368 305 M HA 0.356 4.830 4.480 -0.010 0.000 0.311 305 M C -0.323 176.119 176.300 0.237 0.000 1.168 305 M CA -0.781 54.642 55.300 0.205 0.000 1.044 305 M CB 2.172 34.928 32.600 0.260 0.000 1.506 305 M HN 0.014 nan 8.290 nan 0.000 0.475 306 L N 2.625 123.970 121.223 0.203 0.000 2.295 306 L HA 0.507 4.841 4.340 -0.010 0.000 0.285 306 L C -1.370 175.596 176.870 0.160 0.000 1.035 306 L CA -0.986 53.959 54.840 0.175 0.000 0.806 306 L CB 1.219 43.340 42.059 0.104 0.000 1.214 306 L HN 0.554 nan 8.230 nan 0.000 0.426 307 L N 5.307 126.624 121.223 0.156 0.000 2.264 307 L HA 0.440 4.773 4.340 -0.010 0.000 0.289 307 L C -0.456 176.427 176.870 0.022 0.000 1.044 307 L CA 0.301 55.116 54.840 -0.041 0.000 0.807 307 L CB 1.152 43.160 42.059 -0.086 0.000 1.192 307 L HN 0.642 nan 8.230 nan 0.000 0.425 308 E N 6.359 126.491 120.200 -0.113 0.000 2.158 308 E HA 0.424 4.767 4.350 -0.010 0.000 0.271 308 E C -1.598 174.920 176.600 -0.137 0.000 0.911 308 E CA -0.482 55.884 56.400 -0.057 0.000 0.767 308 E CB 1.236 30.901 29.700 -0.058 0.000 1.120 308 E HN 0.732 nan 8.360 nan 0.000 0.405 309 I N 2.711 123.215 120.570 -0.110 0.000 2.500 309 I HA 0.261 4.424 4.170 -0.010 0.000 0.286 309 I C 0.573 176.505 176.117 -0.308 0.000 1.063 309 I CA -0.579 60.527 61.300 -0.323 0.000 1.062 309 I CB 1.994 39.707 38.000 -0.477 0.000 1.223 309 I HN 0.812 nan 8.210 nan 0.000 0.435 310 G N 4.237 112.908 108.800 -0.215 0.000 2.338 310 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.296 310 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.296 310 G C 1.025 176.018 174.900 0.157 0.000 1.040 310 G CA 0.694 45.848 45.100 0.091 0.000 1.004 310 G HN 1.557 nan 8.290 nan 0.000 0.509 311 G N -1.946 106.896 108.800 0.069 0.000 2.245 311 G HA2 -0.268 3.685 3.960 -0.010 0.000 0.264 311 G HA3 -0.268 3.685 3.960 -0.010 0.000 0.264 311 G C 0.548 175.436 174.900 -0.020 0.000 0.985 311 G CA 0.713 45.848 45.100 0.059 0.000 0.625 311 G HN 1.362 nan 8.290 nan 0.000 0.536 312 L N 0.586 121.756 121.223 -0.088 0.000 2.375 312 L HA 0.630 4.964 4.340 -0.010 0.000 0.271 312 L C 0.372 177.132 176.870 -0.184 0.000 1.107 312 L CA -0.514 54.189 54.840 -0.229 0.000 0.806 312 L CB 1.218 43.063 42.059 -0.356 0.000 1.146 312 L HN 0.187 nan 8.230 nan 0.000 0.447 313 E N 2.126 122.142 120.200 -0.308 0.000 2.222 313 E HA 0.435 4.779 4.350 -0.010 0.000 0.267 313 E C -1.565 174.810 176.600 -0.376 0.000 0.884 313 E CA -0.504 55.783 56.400 -0.188 0.000 0.764 313 E CB 2.070 31.705 29.700 -0.109 0.000 1.169 313 E HN 0.253 nan 8.360 nan 0.000 0.413 314 F N 2.955 122.882 119.950 -0.038 0.000 2.443 314 F HA 0.302 4.824 4.527 -0.009 0.000 0.369 314 F C -1.864 173.973 175.800 0.061 0.000 1.090 314 F CA -2.173 55.832 58.000 0.009 0.000 1.129 314 F CB 1.441 40.433 39.000 -0.013 0.000 1.367 314 F HN 0.355 nan 8.300 nan 0.000 0.465 315 P HA -0.091 nan 4.420 nan 0.000 0.221 315 P C -0.108 177.317 177.300 0.209 0.000 1.145 315 P CA 0.866 64.061 63.100 0.157 0.000 0.795 315 P CB 0.420 32.186 31.700 0.110 0.000 0.775 316 A N -0.379 122.611 122.820 0.284 0.000 2.357 316 A HA 0.729 5.043 4.320 -0.010 0.000 0.295 316 A C -0.537 177.287 177.584 0.399 0.000 1.121 316 A CA -0.264 51.963 52.037 0.317 0.000 0.742 316 A CB 0.918 20.098 19.000 0.299 0.000 1.181 316 A HN -0.018 nan 8.150 nan 0.000 0.454 317 A N 4.017 127.032 122.820 0.325 0.000 3.208 317 A HA 0.579 4.893 4.320 -0.010 0.000 0.252 317 A C -3.070 174.657 177.584 0.237 0.000 1.225 317 A CA -0.713 51.471 52.037 0.246 0.000 0.980 317 A CB 0.247 19.366 19.000 0.198 0.000 1.414 317 A HN 0.545 nan 8.150 nan 0.000 0.721 318 P HA 0.418 nan 4.420 nan 0.000 0.266 318 P C -0.689 176.591 177.300 -0.033 0.000 1.195 318 P CA 0.541 63.582 63.100 -0.099 0.000 0.768 318 P CB 0.199 31.820 31.700 -0.131 0.000 0.838 319 F N -0.293 119.594 119.950 -0.105 0.000 2.603 319 F HA 0.794 5.315 4.527 -0.010 0.000 0.317 319 F C -0.513 175.190 175.800 -0.161 0.000 1.066 319 F CA -1.150 56.783 58.000 -0.111 0.000 0.941 319 F CB 1.585 40.402 39.000 -0.305 0.000 1.291 319 F HN 0.454 nan 8.300 nan 0.000 0.472 320 S N -0.091 115.677 115.700 0.113 0.000 2.596 320 S HA 0.960 5.423 4.470 -0.010 0.000 0.270 320 S C -0.774 173.764 174.600 -0.102 0.000 1.155 320 S CA -0.177 58.019 58.200 -0.005 0.000 0.827 320 S CB 1.497 64.755 63.200 0.097 0.000 1.130 320 S HN 1.620 nan 8.310 nan 0.000 0.467 321 G N -0.323 108.378 108.800 -0.165 0.000 3.508 321 G HA2 0.666 4.619 3.960 -0.010 0.000 0.172 321 G HA3 0.666 4.619 3.960 -0.010 0.000 0.172 321 G C -1.643 173.251 174.900 -0.011 0.000 1.231 321 G CA 0.016 44.946 45.100 -0.284 0.000 1.218 321 G HN 1.313 nan 8.290 nan 0.000 0.709 322 W N -1.419 119.861 121.300 -0.035 0.000 3.042 322 W HA 0.827 5.479 4.660 -0.013 0.000 0.342 322 W C -1.704 174.797 176.519 -0.029 0.000 1.240 322 W CA -2.040 55.306 57.345 0.003 0.000 1.166 322 W CB 0.377 29.883 29.460 0.077 0.000 1.469 322 W HN 0.408 nan 8.180 nan 0.000 0.579 323 Y N 2.286 122.772 120.300 0.311 0.000 2.300 323 Y HA 0.422 4.966 4.550 -0.010 0.000 0.328 323 Y C 0.711 176.685 175.900 0.123 0.000 1.270 323 Y CA -0.805 57.370 58.100 0.124 0.000 1.352 323 Y CB 1.329 39.779 38.460 -0.016 0.000 1.286 323 Y HN 0.440 nan 8.280 nan 0.000 0.536 324 M N 1.520 121.280 119.600 0.267 0.000 2.227 324 M HA 0.234 4.708 4.480 -0.010 0.000 0.335 324 M C 0.874 177.185 176.300 0.018 0.000 1.053 324 M CA -0.354 55.028 55.300 0.136 0.000 0.973 324 M CB 1.261 33.920 32.600 0.098 0.000 1.623 324 M HN 0.836 nan 8.290 nan 0.000 0.434 325 S N 1.499 117.171 115.700 -0.047 0.000 2.390 325 S HA -0.265 4.199 4.470 -0.010 0.000 0.234 325 S C 1.606 176.102 174.600 -0.174 0.000 1.063 325 S CA 2.525 60.633 58.200 -0.153 0.000 1.108 325 S CB -1.753 61.395 63.200 -0.085 0.000 0.975 325 S HN 0.942 nan 8.310 nan 0.000 0.442 326 T N 0.579 115.067 114.554 -0.109 0.000 2.822 326 T HA -0.170 4.174 4.350 -0.010 0.000 0.270 326 T C 1.547 176.126 174.700 -0.201 0.000 1.064 326 T CA 1.566 63.556 62.100 -0.183 0.000 1.131 326 T CB -0.758 67.967 68.868 -0.239 0.000 0.858 326 T HN 0.666 nan 8.240 nan 0.000 0.483 327 E N 0.714 120.810 120.200 -0.173 0.000 2.110 327 E HA -0.004 4.339 4.350 -0.010 0.000 0.193 327 E C 2.061 178.427 176.600 -0.390 0.000 0.988 327 E CA 1.288 57.584 56.400 -0.173 0.000 0.804 327 E CB -0.247 29.472 29.700 0.032 0.000 0.745 327 E HN 0.627 nan 8.360 nan 0.000 0.458 328 I N 0.116 120.338 120.570 -0.581 0.000 2.368 328 I HA -0.026 4.138 4.170 -0.010 0.000 0.238 328 I C 2.607 178.409 176.117 -0.525 0.000 1.076 328 I CA 0.853 61.647 61.300 -0.844 0.000 1.397 328 I CB -0.601 36.801 38.000 -0.995 0.000 1.141 328 I HN 0.076 nan 8.210 nan 0.000 0.430 329 G N 0.308 108.897 108.800 -0.352 0.000 2.422 329 G HA2 -0.184 3.769 3.960 -0.010 0.000 0.218 329 G HA3 -0.184 3.769 3.960 -0.010 0.000 0.218 329 G C 1.646 176.455 174.900 -0.152 0.000 1.146 329 G CA 1.581 46.563 45.100 -0.197 0.000 0.769 329 G HN 0.291 nan 8.290 nan 0.000 0.547 330 T N -0.122 114.323 114.554 -0.182 0.000 2.925 330 T HA 0.089 4.433 4.350 -0.010 0.000 0.245 330 T C 2.560 177.173 174.700 -0.145 0.000 1.025 330 T CA 0.396 62.406 62.100 -0.150 0.000 1.149 330 T CB 0.070 68.831 68.868 -0.178 0.000 0.866 330 T HN 0.036 nan 8.240 nan 0.000 0.437 331 R N 1.664 122.058 120.500 -0.176 0.000 2.052 331 R HA 0.181 4.515 4.340 -0.010 0.000 0.224 331 R C 2.187 178.395 176.300 -0.152 0.000 1.149 331 R CA 0.915 56.923 56.100 -0.153 0.000 0.962 331 R CB -0.942 29.275 30.300 -0.139 0.000 0.856 331 R HN 0.333 nan 8.270 nan 0.000 0.433 332 N N 1.071 119.633 118.700 -0.229 0.000 2.188 332 N HA -0.068 4.666 4.740 -0.010 0.000 0.184 332 N C 1.963 177.442 175.510 -0.051 0.000 1.018 332 N CA 1.009 53.938 53.050 -0.201 0.000 0.858 332 N CB -0.107 37.981 38.487 -0.665 0.000 0.989 332 N HN 0.196 nan 8.380 nan 0.000 0.426 333 L N -0.678 120.468 121.223 -0.127 0.000 2.354 333 L HA 0.097 4.431 4.340 -0.010 0.000 0.212 333 L C 1.463 178.379 176.870 0.077 0.000 1.091 333 L CA 0.377 55.233 54.840 0.027 0.000 0.828 333 L CB 0.145 42.196 42.059 -0.013 0.000 0.973 333 L HN 0.132 nan 8.230 nan 0.000 0.461 334 C N -1.483 117.822 119.300 0.009 0.000 3.065 334 C HA 0.165 4.618 4.460 -0.010 0.000 0.285 334 C C 0.708 175.700 174.990 0.004 0.000 1.257 334 C CA -0.847 58.184 59.018 0.023 0.000 1.691 334 C CB -0.305 27.434 27.740 -0.001 0.000 2.089 334 C HN 0.287 nan 8.230 nan 0.000 0.630 335 D N 3.032 123.403 120.400 -0.047 0.000 2.493 335 D HA 0.049 4.683 4.640 -0.010 0.000 0.240 335 D C -1.010 175.274 176.300 -0.026 0.000 1.142 335 D CA -1.261 52.681 54.000 -0.096 0.000 0.872 335 D CB 0.811 41.392 40.800 -0.365 0.000 1.173 335 D HN 0.224 nan 8.370 nan 0.000 0.467 336 P HA -0.176 nan 4.420 nan 0.000 0.219 336 P C 0.614 178.015 177.300 0.169 0.000 1.146 336 P CA 1.286 64.476 63.100 0.149 0.000 0.808 336 P CB 0.007 31.805 31.700 0.164 0.000 0.779 337 H N -2.264 116.824 119.070 0.030 0.000 2.538 337 H HA 0.359 4.909 4.556 -0.010 0.000 0.286 337 H C 0.953 176.298 175.328 0.027 0.000 1.035 337 H CA -0.274 55.790 56.048 0.026 0.000 1.169 337 H CB -0.161 29.618 29.762 0.028 0.000 1.417 337 H HN -0.010 nan 8.280 nan 0.000 0.567 338 R N -0.294 120.114 120.500 -0.154 0.000 3.322 338 R HA 0.185 4.519 4.340 -0.010 0.000 0.189 338 R C 0.919 177.191 176.300 -0.045 0.000 1.510 338 R CA -0.807 55.233 56.100 -0.099 0.000 0.827 338 R CB -0.811 29.442 30.300 -0.078 0.000 1.856 338 R HN 0.080 nan 8.270 nan 0.000 0.497 339 Y N 1.858 122.182 120.300 0.040 0.000 2.569 339 Y HA -0.142 4.402 4.550 -0.010 0.000 0.293 339 Y C 0.694 176.629 175.900 0.057 0.000 1.144 339 Y CA 1.106 59.246 58.100 0.068 0.000 1.321 339 Y CB -0.559 37.981 38.460 0.134 0.000 0.982 339 Y HN 0.545 nan 8.280 nan 0.000 0.558 340 N N 1.195 119.984 118.700 0.148 0.000 2.725 340 N HA -0.245 4.489 4.740 -0.010 0.000 0.280 340 N C 0.219 175.814 175.510 0.142 0.000 1.017 340 N CA 0.869 53.989 53.050 0.116 0.000 0.813 340 N CB -1.147 37.391 38.487 0.085 0.000 0.931 340 N HN 0.670 nan 8.380 nan 0.000 0.570 341 I N -2.523 118.146 120.570 0.165 0.000 3.928 341 I HA 0.174 4.337 4.170 -0.010 0.000 0.335 341 I C 1.357 177.575 176.117 0.168 0.000 1.325 341 I CA -0.582 60.818 61.300 0.165 0.000 1.107 341 I CB -0.041 38.067 38.000 0.181 0.000 1.014 341 I HN 0.175 nan 8.210 nan 0.000 0.400 342 L N 1.705 123.029 121.223 0.169 0.000 1.990 342 L HA -0.213 4.121 4.340 -0.010 0.000 0.213 342 L C 2.546 179.593 176.870 0.295 0.000 1.072 342 L CA 2.159 57.122 54.840 0.206 0.000 0.755 342 L CB -0.710 41.441 42.059 0.152 0.000 0.889 342 L HN 0.463 nan 8.230 nan 0.000 0.432 343 E N -0.987 119.389 120.200 0.294 0.000 2.051 343 E HA -0.243 4.100 4.350 -0.010 0.000 0.192 343 E C 1.775 178.444 176.600 0.115 0.000 0.991 343 E CA 1.379 57.932 56.400 0.256 0.000 0.799 343 E CB 0.001 29.801 29.700 0.167 0.000 0.748 343 E HN 0.489 nan 8.360 nan 0.000 0.449 344 D N -0.178 120.278 120.400 0.095 0.000 2.158 344 D HA -0.153 4.481 4.640 -0.010 0.000 0.197 344 D C 1.940 178.265 176.300 0.041 0.000 0.995 344 D CA 0.891 54.915 54.000 0.040 0.000 0.846 344 D CB -0.058 40.772 40.800 0.049 0.000 0.941 344 D HN 0.121 nan 8.370 nan 0.000 0.456 345 V N 0.986 120.984 119.914 0.140 0.000 2.407 345 V HA -0.103 4.011 4.120 -0.010 0.000 0.245 345 V C 2.487 178.708 176.094 0.212 0.000 1.041 345 V CA 1.404 63.847 62.300 0.239 0.000 1.040 345 V CB -0.607 31.428 31.823 0.355 0.000 0.671 345 V HN 0.160 nan 8.190 nan 0.000 0.455 346 A N -0.143 122.809 122.820 0.219 0.000 1.940 346 A HA -0.161 4.153 4.320 -0.010 0.000 0.219 346 A C 2.390 179.983 177.584 0.016 0.000 1.176 346 A CA 2.045 54.209 52.037 0.212 0.000 0.631 346 A CB -0.605 18.639 19.000 0.406 0.000 0.814 346 A HN 0.328 nan 8.150 nan 0.000 0.446 347 V N -0.995 118.875 119.914 -0.073 0.000 2.307 347 V HA -0.289 3.825 4.120 -0.010 0.000 0.245 347 V C 2.579 178.520 176.094 -0.255 0.000 1.045 347 V CA 2.069 64.268 62.300 -0.168 0.000 1.024 347 V CB -0.851 30.875 31.823 -0.162 0.000 0.651 347 V HN 0.711 nan 8.190 nan 0.000 0.449 348 C N -0.440 118.628 119.300 -0.387 0.000 2.432 348 C HA -0.081 4.372 4.460 -0.010 0.000 0.282 348 C C 2.648 177.152 174.990 -0.810 0.000 1.388 348 C CA 0.739 59.230 59.018 -0.878 0.000 1.777 348 C CB -1.083 25.722 27.740 -1.558 0.000 1.882 348 C HN 0.521 nan 8.230 nan 0.000 0.520 349 M N 0.013 119.471 119.600 -0.237 0.000 2.562 349 M HA 0.003 4.477 4.480 -0.010 0.000 0.257 349 M C 0.573 176.873 176.300 0.001 0.000 1.099 349 M CA 1.022 56.386 55.300 0.106 0.000 1.099 349 M CB -0.309 32.440 32.600 0.249 0.000 1.427 349 M HN 0.220 nan 8.290 nan 0.000 0.489 350 D N 1.423 121.761 120.400 -0.103 0.000 2.775 350 D HA -0.136 4.498 4.640 -0.010 0.000 0.235 350 D C -1.017 175.254 176.300 -0.048 0.000 1.120 350 D CA 0.454 54.396 54.000 -0.095 0.000 0.708 350 D CB -1.077 39.672 40.800 -0.084 0.000 1.084 350 D HN 0.273 nan 8.370 nan 0.000 0.434 351 L N 0.035 121.237 121.223 -0.036 0.000 2.379 351 L HA 0.410 4.744 4.340 -0.010 0.000 0.269 351 L C 0.874 177.683 176.870 -0.102 0.000 1.084 351 L CA -0.921 53.917 54.840 -0.004 0.000 0.802 351 L CB 0.877 43.000 42.059 0.106 0.000 1.175 351 L HN -0.005 nan 8.230 nan 0.000 0.448 352 D N 0.292 120.650 120.400 -0.070 0.000 2.383 352 D HA 0.004 4.637 4.640 -0.010 0.000 0.245 352 D C 1.035 177.148 176.300 -0.311 0.000 1.263 352 D CA -0.225 53.693 54.000 -0.137 0.000 0.936 352 D CB 0.713 41.485 40.800 -0.047 0.000 1.053 352 D HN 0.592 nan 8.370 nan 0.000 0.507 353 T N -0.003 114.182 114.554 -0.615 0.000 3.219 353 T HA 0.089 4.432 4.350 -0.010 0.000 0.249 353 T C 1.871 176.232 174.700 -0.566 0.000 1.099 353 T CA 0.446 61.778 62.100 -1.281 0.000 0.988 353 T CB -0.065 67.918 68.868 -1.474 0.000 0.999 353 T HN 0.296 nan 8.240 nan 0.000 0.550 354 R N 0.592 120.936 120.500 -0.259 0.000 2.115 354 R HA 0.226 4.560 4.340 -0.010 0.000 0.226 354 R C 1.510 177.820 176.300 0.017 0.000 1.100 354 R CA 1.345 57.387 56.100 -0.098 0.000 0.980 354 R CB -0.908 29.351 30.300 -0.068 0.000 0.875 354 R HN 0.534 nan 8.270 nan 0.000 0.445 355 T N -1.178 113.427 114.554 0.085 0.000 2.881 355 T HA 0.308 4.651 4.350 -0.010 0.000 0.290 355 T C 1.335 176.227 174.700 0.319 0.000 1.000 355 T CA 0.223 62.423 62.100 0.167 0.000 0.978 355 T CB 1.725 70.654 68.868 0.102 0.000 0.997 355 T HN 0.416 nan 8.240 nan 0.000 0.443 356 T N 1.404 116.120 114.554 0.270 0.000 2.759 356 T HA -0.148 4.196 4.350 -0.010 0.000 0.269 356 T C 2.162 176.924 174.700 0.102 0.000 1.042 356 T CA 1.878 64.089 62.100 0.186 0.000 1.140 356 T CB -0.800 68.115 68.868 0.078 0.000 0.864 356 T HN 0.741 nan 8.240 nan 0.000 0.455 357 S N 2.007 117.766 115.700 0.099 0.000 2.528 357 S HA -0.089 4.374 4.470 -0.010 0.000 0.244 357 S C 2.042 176.690 174.600 0.080 0.000 0.982 357 S CA 0.991 59.231 58.200 0.066 0.000 0.953 357 S CB -0.952 62.281 63.200 0.055 0.000 0.754 357 S HN 0.811 nan 8.310 nan 0.000 0.529 358 S N 1.278 117.064 115.700 0.143 0.000 2.575 358 S HA 0.293 4.757 4.470 -0.010 0.000 0.215 358 S C 0.866 175.547 174.600 0.134 0.000 0.966 358 S CA 0.006 58.297 58.200 0.150 0.000 0.911 358 S CB -0.931 62.390 63.200 0.202 0.000 0.780 358 S HN 0.646 nan 8.310 nan 0.000 0.514 359 L N 0.988 122.248 121.223 0.062 0.000 3.717 359 L HA -0.176 4.158 4.340 -0.010 0.000 0.414 359 L C 1.596 178.455 176.870 -0.019 0.000 1.228 359 L CA 0.673 55.485 54.840 -0.047 0.000 0.918 359 L CB -2.522 39.527 42.059 -0.017 0.000 1.865 359 L HN 0.725 nan 8.230 nan 0.000 0.922 360 W N -0.147 121.168 121.300 0.024 0.000 2.402 360 W HA -0.112 4.541 4.660 -0.010 0.000 0.286 360 W C 1.718 178.260 176.519 0.038 0.000 1.221 360 W CA 1.178 58.542 57.345 0.031 0.000 1.257 360 W CB -0.679 28.797 29.460 0.026 0.000 1.120 360 W HN 0.288 nan 8.180 nan 0.000 0.551 361 K N 1.061 121.046 120.400 -0.692 0.000 2.097 361 K HA -0.141 4.173 4.320 -0.010 0.000 0.205 361 K C 1.500 177.969 176.600 -0.219 0.000 1.050 361 K CA 2.214 58.142 56.287 -0.597 0.000 0.938 361 K CB -0.293 31.681 32.500 -0.876 0.000 0.718 361 K HN 0.044 nan 8.250 nan 0.000 0.442 362 D N 0.675 120.963 120.400 -0.187 0.000 2.117 362 D HA -0.121 4.513 4.640 -0.010 0.000 0.198 362 D C 1.642 177.934 176.300 -0.013 0.000 0.982 362 D CA 1.211 55.158 54.000 -0.090 0.000 0.828 362 D CB 0.069 40.823 40.800 -0.078 0.000 0.967 362 D HN 0.101 nan 8.370 nan 0.000 0.464 363 K N 0.527 120.946 120.400 0.031 0.000 2.057 363 K HA 0.003 4.317 4.320 -0.010 0.000 0.206 363 K C 2.168 178.839 176.600 0.118 0.000 1.050 363 K CA 1.110 57.447 56.287 0.084 0.000 0.935 363 K CB -0.115 32.458 32.500 0.121 0.000 0.715 363 K HN 0.073 nan 8.250 nan 0.000 0.439 364 A N 1.567 124.478 122.820 0.153 0.000 1.858 364 A HA -0.121 4.192 4.320 -0.010 0.000 0.216 364 A C 2.407 180.083 177.584 0.153 0.000 1.190 364 A CA 1.874 54.032 52.037 0.203 0.000 0.617 364 A CB -0.908 18.251 19.000 0.266 0.000 0.827 364 A HN 0.319 nan 8.150 nan 0.000 0.443 365 A N -0.496 122.373 122.820 0.083 0.000 1.883 365 A HA -0.078 4.236 4.320 -0.010 0.000 0.217 365 A C 2.253 179.857 177.584 0.033 0.000 1.186 365 A CA 2.022 54.083 52.037 0.040 0.000 0.624 365 A CB -1.166 17.820 19.000 -0.023 0.000 0.822 365 A HN 0.444 nan 8.150 nan 0.000 0.444 366 V N 0.291 120.225 119.914 0.033 0.000 2.282 366 V HA -0.265 3.848 4.120 -0.010 0.000 0.249 366 V C 2.641 178.764 176.094 0.048 0.000 1.057 366 V CA 2.331 64.653 62.300 0.037 0.000 1.032 366 V CB -0.776 31.076 31.823 0.048 0.000 0.645 366 V HN 0.528 nan 8.190 nan 0.000 0.447 367 E N -0.106 120.147 120.200 0.089 0.000 2.077 367 E HA -0.162 4.182 4.350 -0.010 0.000 0.193 367 E C 2.110 178.728 176.600 0.029 0.000 0.989 367 E CA 1.345 57.816 56.400 0.120 0.000 0.800 367 E CB -0.380 29.429 29.700 0.181 0.000 0.746 367 E HN 0.608 nan 8.360 nan 0.000 0.452 368 I N 1.470 122.078 120.570 0.064 0.000 2.286 368 I HA -0.269 3.895 4.170 -0.010 0.000 0.248 368 I C 2.066 178.135 176.117 -0.080 0.000 1.115 368 I CA 0.893 62.209 61.300 0.026 0.000 1.392 368 I CB -0.367 37.726 38.000 0.155 0.000 1.065 368 I HN 0.089 nan 8.210 nan 0.000 0.418 369 N N 0.563 119.229 118.700 -0.057 0.000 2.188 369 N HA -0.111 4.622 4.740 -0.010 0.000 0.184 369 N C 1.980 177.431 175.510 -0.097 0.000 1.018 369 N CA 1.148 54.152 53.050 -0.077 0.000 0.858 369 N CB 0.033 38.498 38.487 -0.036 0.000 0.989 369 N HN 0.185 nan 8.380 nan 0.000 0.426 370 V N 1.832 121.676 119.914 -0.116 0.000 2.358 370 V HA -0.190 3.924 4.120 -0.010 0.000 0.246 370 V C 2.507 178.431 176.094 -0.283 0.000 1.047 370 V CA 1.728 63.920 62.300 -0.180 0.000 1.035 370 V CB -0.792 30.900 31.823 -0.219 0.000 0.658 370 V HN 0.259 nan 8.190 nan 0.000 0.452 371 A N -0.143 122.435 122.820 -0.404 0.000 1.883 371 A HA -0.177 4.136 4.320 -0.010 0.000 0.217 371 A C 2.417 179.888 177.584 -0.188 0.000 1.186 371 A CA 2.193 53.943 52.037 -0.478 0.000 0.624 371 A CB -0.779 17.651 19.000 -0.949 0.000 0.822 371 A HN 0.313 nan 8.150 nan 0.000 0.444 372 V N 0.055 119.883 119.914 -0.142 0.000 2.231 372 V HA -0.312 3.802 4.120 -0.010 0.000 0.248 372 V C 2.616 178.709 176.094 -0.002 0.000 1.054 372 V CA 2.230 64.500 62.300 -0.050 0.000 1.015 372 V CB -0.853 30.868 31.823 -0.169 0.000 0.638 372 V HN 0.583 nan 8.190 nan 0.000 0.444 373 L N -0.685 120.498 121.223 -0.067 0.000 1.989 373 L HA -0.266 4.067 4.340 -0.010 0.000 0.211 373 L C 2.606 179.485 176.870 0.014 0.000 1.071 373 L CA 2.330 57.149 54.840 -0.035 0.000 0.749 373 L CB -0.868 41.164 42.059 -0.045 0.000 0.890 373 L HN 0.502 nan 8.230 nan 0.000 0.431 374 H N -0.282 118.724 119.070 -0.107 0.000 2.289 374 H HA -0.178 4.372 4.556 -0.010 0.000 0.296 374 H C 2.342 177.638 175.328 -0.054 0.000 1.091 374 H CA 2.132 58.110 56.048 -0.116 0.000 1.274 374 H CB -0.110 29.516 29.762 -0.228 0.000 1.364 374 H HN 0.184 nan 8.280 nan 0.000 0.490 375 S N -0.602 115.022 115.700 -0.126 0.000 2.368 375 S HA -0.161 4.303 4.470 -0.010 0.000 0.225 375 S C 1.917 176.455 174.600 -0.104 0.000 1.030 375 S CA 1.366 59.484 58.200 -0.137 0.000 0.999 375 S CB -0.480 62.728 63.200 0.013 0.000 0.844 375 S HN 0.455 nan 8.310 nan 0.000 0.459 376 Y N 2.059 122.283 120.300 -0.128 0.000 2.220 376 Y HA -0.047 4.497 4.550 -0.011 0.000 0.291 376 Y C 2.692 178.528 175.900 -0.108 0.000 1.129 376 Y CA 0.825 58.875 58.100 -0.084 0.000 1.161 376 Y CB -0.604 37.830 38.460 -0.044 0.000 0.997 376 Y HN 0.292 nan 8.280 nan 0.000 0.522 377 Q N -0.642 119.171 119.800 0.022 0.000 2.124 377 Q HA -0.200 4.134 4.340 -0.010 0.000 0.202 377 Q C 2.207 178.140 176.000 -0.111 0.000 0.977 377 Q CA 1.578 57.353 55.803 -0.047 0.000 0.850 377 Q CB -0.430 28.274 28.738 -0.056 0.000 0.901 377 Q HN 0.414 nan 8.270 nan 0.000 0.429 378 L N 0.509 121.609 121.223 -0.205 0.000 2.027 378 L HA -0.049 4.284 4.340 -0.010 0.000 0.206 378 L C 1.947 178.724 176.870 -0.154 0.000 1.074 378 L CA 1.968 56.672 54.840 -0.226 0.000 0.745 378 L CB -0.523 41.308 42.059 -0.380 0.000 0.898 378 L HN 0.084 nan 8.230 nan 0.000 0.433 379 A N -1.254 121.468 122.820 -0.162 0.000 2.252 379 A HA 0.032 4.346 4.320 -0.010 0.000 0.207 379 A C 0.834 178.351 177.584 -0.111 0.000 1.194 379 A CA 0.201 52.151 52.037 -0.146 0.000 0.809 379 A CB -0.434 18.440 19.000 -0.210 0.000 0.814 379 A HN 0.447 nan 8.150 nan 0.000 0.482 380 K N -1.463 118.884 120.400 -0.088 0.000 3.129 380 K HA -0.133 4.181 4.320 -0.010 0.000 0.273 380 K C -0.411 176.161 176.600 -0.047 0.000 1.123 380 K CA 0.896 57.145 56.287 -0.062 0.000 0.800 380 K CB -2.768 29.697 32.500 -0.058 0.000 1.238 380 K HN 0.335 nan 8.250 nan 0.000 0.492 381 V N 1.358 121.253 119.914 -0.032 0.000 2.427 381 V HA 0.177 4.291 4.120 -0.010 0.000 0.286 381 V C 0.981 177.147 176.094 0.121 0.000 1.034 381 V CA -0.629 61.690 62.300 0.033 0.000 0.893 381 V CB 1.832 33.636 31.823 -0.031 0.000 0.982 381 V HN 0.209 nan 8.190 nan 0.000 0.452 382 T N 6.428 121.015 114.554 0.055 0.000 2.933 382 T HA 0.384 4.728 4.350 -0.010 0.000 0.306 382 T C -0.232 174.500 174.700 0.054 0.000 1.045 382 T CA 0.909 62.965 62.100 -0.073 0.000 1.143 382 T CB -0.010 68.694 68.868 -0.275 0.000 1.003 382 T HN 0.593 nan 8.240 nan 0.000 0.540 383 I N 2.333 122.873 120.570 -0.051 0.000 2.800 383 I HA 0.562 4.726 4.170 -0.010 0.000 0.294 383 I C -1.707 174.412 176.117 0.003 0.000 1.538 383 I CA -0.860 60.456 61.300 0.025 0.000 1.010 383 I CB 1.789 39.756 38.000 -0.055 0.000 1.381 383 I HN 0.458 nan 8.210 nan 0.000 0.462 384 V N 5.435 125.407 119.914 0.096 0.000 2.760 384 V HA 0.504 4.618 4.120 -0.010 0.000 0.309 384 V C -1.184 174.948 176.094 0.063 0.000 1.077 384 V CA -0.248 62.108 62.300 0.094 0.000 0.910 384 V CB 2.262 34.213 31.823 0.213 0.000 1.008 384 V HN 0.881 nan 8.190 nan 0.000 0.424 385 D N 3.903 124.313 120.400 0.016 0.000 2.354 385 D HA 0.214 4.847 4.640 -0.010 0.000 0.247 385 D C 1.275 177.538 176.300 -0.063 0.000 1.138 385 D CA 0.183 54.164 54.000 -0.031 0.000 0.958 385 D CB 0.493 41.233 40.800 -0.099 0.000 1.144 385 D HN 0.737 nan 8.370 nan 0.000 0.458 386 H N -0.279 118.702 119.070 -0.148 0.000 2.489 386 H HA -0.131 4.419 4.556 -0.010 0.000 0.293 386 H C 0.896 176.103 175.328 -0.203 0.000 1.066 386 H CA 1.221 57.147 56.048 -0.202 0.000 1.305 386 H CB -0.510 29.077 29.762 -0.291 0.000 1.386 386 H HN 0.510 nan 8.280 nan 0.000 0.551 387 H N 1.075 119.965 119.070 -0.300 0.000 2.333 387 H HA 0.168 4.718 4.556 -0.011 0.000 0.302 387 H C 2.496 177.804 175.328 -0.033 0.000 1.075 387 H CA 1.303 57.265 56.048 -0.143 0.000 1.348 387 H CB -0.223 29.418 29.762 -0.201 0.000 1.393 387 H HN 0.510 nan 8.280 nan 0.000 0.509 388 A N 1.371 124.236 122.820 0.075 0.000 1.897 388 A HA -0.008 4.306 4.320 -0.010 0.000 0.215 388 A C 2.688 180.337 177.584 0.108 0.000 1.181 388 A CA 1.552 53.639 52.037 0.084 0.000 0.620 388 A CB -0.805 18.234 19.000 0.065 0.000 0.821 388 A HN 0.406 nan 8.150 nan 0.000 0.443 389 A N 0.017 122.899 122.820 0.103 0.000 1.865 389 A HA -0.165 4.149 4.320 -0.010 0.000 0.217 389 A C 2.493 180.170 177.584 0.155 0.000 1.191 389 A CA 2.895 55.014 52.037 0.136 0.000 0.623 389 A CB -1.571 17.496 19.000 0.112 0.000 0.826 389 A HN 0.788 nan 8.150 nan 0.000 0.444 390 T N -2.025 112.603 114.554 0.123 0.000 2.788 390 T HA 0.063 4.407 4.350 -0.010 0.000 0.268 390 T C 1.946 176.774 174.700 0.213 0.000 1.044 390 T CA 1.740 63.936 62.100 0.160 0.000 1.139 390 T CB -0.643 68.292 68.868 0.112 0.000 0.867 390 T HN 0.614 nan 8.240 nan 0.000 0.454 391 A N 2.325 125.245 122.820 0.166 0.000 1.902 391 A HA -0.041 4.272 4.320 -0.010 0.000 0.217 391 A C 2.790 180.461 177.584 0.146 0.000 1.181 391 A CA 2.395 54.520 52.037 0.146 0.000 0.623 391 A CB -1.198 17.870 19.000 0.113 0.000 0.818 391 A HN 0.766 nan 8.150 nan 0.000 0.443 392 S N -1.261 114.534 115.700 0.158 0.000 2.383 392 S HA -0.166 4.298 4.470 -0.010 0.000 0.227 392 S C 1.860 176.570 174.600 0.184 0.000 1.026 392 S CA 1.335 59.626 58.200 0.152 0.000 0.981 392 S CB -0.791 62.505 63.200 0.159 0.000 0.818 392 S HN 0.541 nan 8.310 nan 0.000 0.472 393 F N 1.936 121.946 119.950 0.101 0.000 2.216 393 F HA -0.014 4.507 4.527 -0.010 0.000 0.300 393 F C 2.276 178.159 175.800 0.139 0.000 1.085 393 F CA 1.381 59.455 58.000 0.124 0.000 1.326 393 F CB -0.220 38.833 39.000 0.088 0.000 1.027 393 F HN 0.122 nan 8.300 nan 0.000 0.497 394 M N 0.093 119.744 119.600 0.084 0.000 2.229 394 M HA -0.158 4.316 4.480 -0.010 0.000 0.264 394 M C 2.121 178.377 176.300 -0.074 0.000 1.063 394 M CA 1.391 56.687 55.300 -0.007 0.000 1.114 394 M CB -1.069 31.585 32.600 0.090 0.000 1.387 394 M HN 0.084 nan 8.290 nan 0.000 0.420 395 K N -0.177 120.211 120.400 -0.019 0.000 2.057 395 K HA -0.188 4.125 4.320 -0.010 0.000 0.206 395 K C 1.973 178.538 176.600 -0.058 0.000 1.050 395 K CA 1.677 57.954 56.287 -0.018 0.000 0.935 395 K CB -0.621 31.897 32.500 0.029 0.000 0.715 395 K HN 0.336 nan 8.250 nan 0.000 0.439 396 H N 0.111 119.073 119.070 -0.179 0.000 2.387 396 H HA -0.017 4.532 4.556 -0.012 0.000 0.299 396 H C 1.659 176.805 175.328 -0.304 0.000 1.099 396 H CA 2.111 58.027 56.048 -0.221 0.000 1.315 396 H CB -0.147 29.454 29.762 -0.269 0.000 1.380 396 H HN 0.179 nan 8.280 nan 0.000 0.513 397 L N -0.033 120.865 121.223 -0.542 0.000 2.046 397 L HA -0.139 4.195 4.340 -0.010 0.000 0.208 397 L C 2.619 179.313 176.870 -0.293 0.000 1.077 397 L CA 1.826 56.381 54.840 -0.475 0.000 0.747 397 L CB -0.464 41.381 42.059 -0.357 0.000 0.896 397 L HN 0.467 nan 8.230 nan 0.000 0.432 398 E N 0.254 120.330 120.200 -0.206 0.000 2.072 398 E HA -0.217 4.127 4.350 -0.010 0.000 0.191 398 E C 1.898 178.421 176.600 -0.129 0.000 0.985 398 E CA 1.129 57.451 56.400 -0.130 0.000 0.801 398 E CB 0.169 29.820 29.700 -0.083 0.000 0.750 398 E HN 0.431 nan 8.360 nan 0.000 0.452 399 N N 0.845 119.458 118.700 -0.146 0.000 2.084 399 N HA -0.147 4.587 4.740 -0.010 0.000 0.190 399 N C 1.636 177.067 175.510 -0.131 0.000 1.030 399 N CA 1.057 54.046 53.050 -0.103 0.000 0.849 399 N CB -0.245 38.214 38.487 -0.046 0.000 1.012 399 N HN 0.216 nan 8.380 nan 0.000 0.423 400 E N 0.720 120.763 120.200 -0.262 0.000 2.106 400 E HA -0.161 4.183 4.350 -0.010 0.000 0.192 400 E C 1.876 178.385 176.600 -0.151 0.000 0.984 400 E CA 0.620 56.873 56.400 -0.245 0.000 0.806 400 E CB -0.161 29.285 29.700 -0.423 0.000 0.750 400 E HN 0.306 nan 8.360 nan 0.000 0.458 401 Q N 1.362 121.076 119.800 -0.144 0.000 2.096 401 Q HA -0.130 4.204 4.340 -0.010 0.000 0.204 401 Q C 1.752 177.708 176.000 -0.072 0.000 0.982 401 Q CA 1.694 57.440 55.803 -0.095 0.000 0.850 401 Q CB -0.004 28.682 28.738 -0.088 0.000 0.901 401 Q HN 0.149 nan 8.270 nan 0.000 0.422 402 K N -1.088 119.271 120.400 -0.069 0.000 2.167 402 K HA 0.060 4.373 4.320 -0.010 0.000 0.203 402 K C 1.903 178.479 176.600 -0.040 0.000 1.052 402 K CA 0.854 57.112 56.287 -0.049 0.000 0.956 402 K CB -0.019 32.456 32.500 -0.042 0.000 0.735 402 K HN 0.213 nan 8.250 nan 0.000 0.451 403 A N 1.286 124.082 122.820 -0.039 0.000 1.878 403 A HA -0.019 4.295 4.320 -0.010 0.000 0.213 403 A C 1.728 179.298 177.584 -0.022 0.000 1.192 403 A CA 0.969 52.996 52.037 -0.017 0.000 0.619 403 A CB 0.058 19.065 19.000 0.011 0.000 0.837 403 A HN 0.139 nan 8.150 nan 0.000 0.446 404 R N -2.215 118.260 120.500 -0.040 0.000 2.531 404 R HA 0.280 4.614 4.340 -0.010 0.000 0.316 404 R C 0.718 176.996 176.300 -0.036 0.000 0.955 404 R CA 0.430 56.511 56.100 -0.032 0.000 1.120 404 R CB 0.666 30.947 30.300 -0.031 0.000 1.361 404 R HN 0.655 nan 8.270 nan 0.000 0.534 405 G N 1.007 109.777 108.800 -0.050 0.000 2.198 405 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.257 405 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.257 405 G C 0.185 175.066 174.900 -0.032 0.000 1.042 405 G CA 0.159 45.224 45.100 -0.058 0.000 0.791 405 G HN 0.712 nan 8.290 nan 0.000 0.502 406 G N -2.507 106.281 108.800 -0.020 0.000 2.321 406 G HA2 0.561 4.515 3.960 -0.010 0.000 0.298 406 G HA3 0.561 4.515 3.960 -0.010 0.000 0.298 406 G C -0.898 174.015 174.900 0.021 0.000 1.385 406 G CA 0.301 45.423 45.100 0.036 0.000 0.856 406 G HN 1.921 nan 8.290 nan 0.000 0.584 407 C N 1.889 121.233 119.300 0.074 0.000 2.832 407 C HA 0.721 5.175 4.460 -0.010 0.000 0.383 407 C C -2.623 172.318 174.990 -0.082 0.000 1.046 407 C CA -1.111 57.885 59.018 -0.037 0.000 1.242 407 C CB 1.522 29.182 27.740 -0.133 0.000 1.693 407 C HN 0.689 nan 8.230 nan 0.000 0.497 408 P HA 0.436 nan 4.420 nan 0.000 0.276 408 P C -0.753 176.372 177.300 -0.293 0.000 1.253 408 P CA 0.434 63.065 63.100 -0.780 0.000 0.766 408 P CB 1.225 32.203 31.700 -1.204 0.000 0.845 409 A N 2.833 125.563 122.820 -0.150 0.000 2.422 409 A HA 0.422 4.736 4.320 -0.010 0.000 0.302 409 A C -0.874 176.716 177.584 0.010 0.000 1.041 409 A CA -0.556 51.492 52.037 0.018 0.000 0.708 409 A CB 1.271 20.413 19.000 0.237 0.000 1.257 409 A HN 0.447 nan 8.150 nan 0.000 0.414 410 D N 2.097 122.501 120.400 0.007 0.000 2.485 410 D HA 0.107 4.741 4.640 -0.010 0.000 0.221 410 D C 0.806 177.228 176.300 0.203 0.000 1.112 410 D CA -0.481 53.572 54.000 0.089 0.000 0.911 410 D CB 0.297 41.105 40.800 0.013 0.000 1.019 410 D HN 0.619 nan 8.370 nan 0.000 0.516 411 W N 4.194 125.525 121.300 0.052 0.000 2.290 411 W HA -0.346 4.307 4.660 -0.011 0.000 0.318 411 W C 1.979 178.522 176.519 0.040 0.000 1.248 411 W CA 2.593 59.956 57.345 0.030 0.000 1.263 411 W CB -0.053 29.406 29.460 -0.002 0.000 1.147 411 W HN 0.546 nan 8.180 nan 0.000 0.494 412 A N -1.572 121.502 122.820 0.423 0.000 2.070 412 A HA -0.180 4.134 4.320 -0.010 0.000 0.220 412 A C 1.353 178.916 177.584 -0.035 0.000 1.159 412 A CA 1.601 53.775 52.037 0.228 0.000 0.656 412 A CB -1.150 18.019 19.000 0.281 0.000 0.800 412 A HN 0.550 nan 8.150 nan 0.000 0.453 413 W N -1.399 119.849 121.300 -0.087 0.000 2.907 413 W HA 0.278 4.932 4.660 -0.010 0.000 0.271 413 W C 1.663 178.052 176.519 -0.217 0.000 1.253 413 W CA -0.320 56.952 57.345 -0.122 0.000 1.501 413 W CB 0.055 29.469 29.460 -0.076 0.000 1.047 413 W HN 0.102 nan 8.180 nan 0.000 0.610 414 I N -0.039 120.468 120.570 -0.104 0.000 2.617 414 I HA -0.035 4.129 4.170 -0.010 0.000 0.256 414 I C 0.595 176.494 176.117 -0.363 0.000 1.167 414 I CA 0.782 61.890 61.300 -0.320 0.000 1.469 414 I CB -1.250 36.484 38.000 -0.443 0.000 1.098 414 I HN -0.395 nan 8.210 nan 0.000 0.436 415 V N 4.983 124.614 119.914 -0.472 0.000 2.488 415 V HA 0.131 4.245 4.120 -0.010 0.000 0.277 415 V C -1.717 174.190 176.094 -0.310 0.000 1.046 415 V CA -1.188 60.824 62.300 -0.480 0.000 0.986 415 V CB 0.621 31.948 31.823 -0.827 0.000 0.989 415 V HN 0.154 nan 8.190 nan 0.000 0.475 416 P HA 0.137 nan 4.420 nan 0.000 0.269 416 P C -1.991 175.160 177.300 -0.248 0.000 1.209 416 P CA -1.311 61.651 63.100 -0.231 0.000 0.776 416 P CB 0.324 31.884 31.700 -0.233 0.000 0.876 417 P HA -0.082 nan 4.420 nan 0.000 0.220 417 P C 0.695 177.868 177.300 -0.211 0.000 1.144 417 P CA 1.477 64.445 63.100 -0.220 0.000 0.800 417 P CB 0.025 31.599 31.700 -0.210 0.000 0.772 418 I N -7.415 112.987 120.570 -0.280 0.000 2.934 418 I HA 0.475 4.638 4.170 -0.010 0.000 0.306 418 I C -0.057 175.902 176.117 -0.264 0.000 1.110 418 I CA -1.202 59.950 61.300 -0.247 0.000 1.019 418 I CB 2.107 39.958 38.000 -0.249 0.000 1.227 418 I HN -0.387 nan 8.210 nan 0.000 0.434 419 S N 2.218 117.827 115.700 -0.152 0.000 3.521 419 S HA -0.190 4.273 4.470 -0.010 0.000 0.328 419 S C 1.332 175.876 174.600 -0.094 0.000 1.165 419 S CA 0.867 59.021 58.200 -0.078 0.000 0.941 419 S CB -1.695 61.529 63.200 0.040 0.000 0.951 419 S HN 1.297 nan 8.310 nan 0.000 0.539 420 G N 2.385 111.099 108.800 -0.142 0.000 2.764 420 G HA2 -0.363 3.590 3.960 -0.010 0.000 0.219 420 G HA3 -0.363 3.590 3.960 -0.010 0.000 0.219 420 G C 1.390 176.134 174.900 -0.261 0.000 1.259 420 G CA 1.698 46.717 45.100 -0.134 0.000 0.793 420 G HN 1.405 nan 8.290 nan 0.000 0.633 421 S N 0.369 115.617 115.700 -0.752 0.000 2.595 421 S HA 0.184 4.648 4.470 -0.010 0.000 0.235 421 S C 1.968 176.497 174.600 -0.119 0.000 0.974 421 S CA 0.730 58.407 58.200 -0.873 0.000 0.942 421 S CB -0.186 62.272 63.200 -1.236 0.000 0.766 421 S HN 0.352 nan 8.310 nan 0.000 0.536 422 L N 1.499 122.707 121.223 -0.025 0.000 2.477 422 L HA 0.154 4.487 4.340 -0.010 0.000 0.220 422 L C 1.324 178.320 176.870 0.210 0.000 1.106 422 L CA 0.454 55.365 54.840 0.119 0.000 0.851 422 L CB -0.612 41.548 42.059 0.168 0.000 0.994 422 L HN 0.459 nan 8.230 nan 0.000 0.462 423 T N -3.820 110.844 114.554 0.184 0.000 2.928 423 T HA 0.288 4.632 4.350 -0.010 0.000 0.284 423 T C -1.661 173.195 174.700 0.260 0.000 1.008 423 T CA -1.973 60.254 62.100 0.212 0.000 1.057 423 T CB 1.727 70.674 68.868 0.132 0.000 1.018 423 T HN -0.172 nan 8.240 nan 0.000 0.493 424 P HA -0.056 nan 4.420 nan 0.000 0.223 424 P C 1.728 179.223 177.300 0.325 0.000 1.151 424 P CA 0.794 64.085 63.100 0.317 0.000 0.787 424 P CB -0.312 31.523 31.700 0.225 0.000 0.788 425 V N -3.953 116.103 119.914 0.237 0.000 2.626 425 V HA -0.170 3.943 4.120 -0.010 0.000 0.252 425 V C 2.359 178.555 176.094 0.169 0.000 1.067 425 V CA 1.037 63.452 62.300 0.192 0.000 1.081 425 V CB -2.210 29.646 31.823 0.055 0.000 0.686 425 V HN -0.118 nan 8.190 nan 0.000 0.468 426 F N 1.969 121.891 119.950 -0.047 0.000 2.161 426 F HA -0.169 4.352 4.527 -0.011 0.000 0.300 426 F C 2.419 178.318 175.800 0.165 0.000 1.089 426 F CA 2.178 60.151 58.000 -0.044 0.000 1.282 426 F CB -0.289 38.559 39.000 -0.255 0.000 1.010 426 F HN 0.286 nan 8.300 nan 0.000 0.485 427 H N -0.924 118.481 119.070 0.559 0.000 2.533 427 H HA 0.115 4.665 4.556 -0.011 0.000 0.271 427 H C 0.219 175.789 175.328 0.403 0.000 1.000 427 H CA 0.186 56.513 56.048 0.465 0.000 1.149 427 H CB -0.219 29.790 29.762 0.411 0.000 1.375 427 H HN 0.255 nan 8.280 nan 0.000 0.582 428 Q N 1.837 121.913 119.800 0.460 0.000 2.325 428 Q HA 0.179 4.512 4.340 -0.010 0.000 0.262 428 Q C -0.588 175.636 176.000 0.374 0.000 0.968 428 Q CA -0.431 55.593 55.803 0.367 0.000 0.877 428 Q CB 0.922 29.850 28.738 0.316 0.000 1.253 428 Q HN 0.224 nan 8.270 nan 0.000 0.448 429 E N 3.223 123.583 120.200 0.267 0.000 2.383 429 E HA 0.324 4.667 4.350 -0.010 0.000 0.264 429 E C -0.521 176.197 176.600 0.197 0.000 1.050 429 E CA 0.198 56.708 56.400 0.183 0.000 0.896 429 E CB 0.843 30.635 29.700 0.154 0.000 0.982 429 E HN 0.601 nan 8.360 nan 0.000 0.424 430 M N 1.344 121.055 119.600 0.186 0.000 2.550 430 M HA 0.400 4.873 4.480 -0.010 0.000 0.292 430 M C -1.262 175.132 176.300 0.157 0.000 1.221 430 M CA -1.016 54.407 55.300 0.204 0.000 0.873 430 M CB 2.353 35.131 32.600 0.296 0.000 1.727 430 M HN 0.149 nan 8.290 nan 0.000 0.459 431 V N 1.420 121.440 119.914 0.178 0.000 2.459 431 V HA 0.422 4.536 4.120 -0.010 0.000 0.295 431 V C -0.690 175.528 176.094 0.206 0.000 1.029 431 V CA -0.716 61.719 62.300 0.224 0.000 0.874 431 V CB 1.737 33.742 31.823 0.302 0.000 0.985 431 V HN 0.886 nan 8.190 nan 0.000 0.438 432 N N 3.413 122.206 118.700 0.156 0.000 2.417 432 N HA 0.662 5.396 4.740 -0.010 0.000 0.274 432 N C -1.642 173.858 175.510 -0.017 0.000 0.987 432 N CA -0.404 52.602 53.050 -0.073 0.000 0.912 432 N CB 1.486 39.925 38.487 -0.080 0.000 1.177 432 N HN 0.713 nan 8.380 nan 0.000 0.490 433 Y N 1.029 121.105 120.300 -0.373 0.000 2.670 433 Y HA 0.571 5.115 4.550 -0.011 0.000 0.334 433 Y C -1.793 173.734 175.900 -0.622 0.000 1.185 433 Y CA -1.409 56.478 58.100 -0.354 0.000 1.053 433 Y CB 0.655 39.062 38.460 -0.088 0.000 1.298 433 Y HN 0.139 nan 8.280 nan 0.000 0.459 434 F N 2.190 122.231 119.950 0.150 0.000 2.402 434 F HA 0.664 5.185 4.527 -0.011 0.000 0.355 434 F C -0.580 175.271 175.800 0.085 0.000 1.123 434 F CA -0.704 57.324 58.000 0.048 0.000 1.021 434 F CB 1.297 40.314 39.000 0.028 0.000 1.160 434 F HN 0.247 nan 8.300 nan 0.000 0.451 435 L N 2.064 123.372 121.223 0.142 0.000 2.334 435 L HA 0.645 4.978 4.340 -0.010 0.000 0.272 435 L C 0.115 177.024 176.870 0.065 0.000 1.020 435 L CA -0.780 54.127 54.840 0.113 0.000 0.812 435 L CB 2.049 44.146 42.059 0.064 0.000 1.264 435 L HN 0.557 nan 8.230 nan 0.000 0.439 436 S N 1.448 117.185 115.700 0.061 0.000 2.532 436 S HA 0.627 5.091 4.470 -0.010 0.000 0.301 436 S C -2.521 172.096 174.600 0.029 0.000 1.083 436 S CA -1.476 56.738 58.200 0.024 0.000 1.025 436 S CB 1.750 64.979 63.200 0.048 0.000 1.056 436 S HN 0.248 nan 8.310 nan 0.000 0.494 437 P HA 0.382 nan 4.420 nan 0.000 0.269 437 P C -1.273 175.909 177.300 -0.196 0.000 1.211 437 P CA 0.017 63.023 63.100 -0.156 0.000 0.781 437 P CB 0.433 31.988 31.700 -0.243 0.000 0.877 438 A N 0.926 123.580 122.820 -0.277 0.000 2.608 438 A HA 0.644 4.958 4.320 -0.010 0.000 0.292 438 A C -1.694 175.646 177.584 -0.405 0.000 1.066 438 A CA -0.514 51.364 52.037 -0.264 0.000 0.676 438 A CB 0.657 19.614 19.000 -0.071 0.000 1.277 438 A HN 0.314 nan 8.150 nan 0.000 0.413 439 F N 1.064 120.943 119.950 -0.119 0.000 2.410 439 F HA 0.660 5.180 4.527 -0.012 0.000 0.349 439 F C 0.963 176.674 175.800 -0.148 0.000 1.117 439 F CA 0.167 58.089 58.000 -0.130 0.000 1.104 439 F CB 1.689 40.558 39.000 -0.219 0.000 1.122 439 F HN 0.555 nan 8.300 nan 0.000 0.483 440 R N 1.779 122.297 120.500 0.029 0.000 2.892 440 R HA 0.487 4.821 4.340 -0.010 0.000 0.265 440 R C -1.480 174.800 176.300 -0.033 0.000 1.025 440 R CA -1.142 54.925 56.100 -0.056 0.000 0.982 440 R CB 1.794 32.090 30.300 -0.007 0.000 1.185 440 R HN 0.533 nan 8.270 nan 0.000 0.484 441 Y N 1.106 121.469 120.300 0.105 0.000 2.301 441 Y HA 0.192 4.736 4.550 -0.010 0.000 0.325 441 Y C 0.425 176.358 175.900 0.055 0.000 1.203 441 Y CA -0.136 58.041 58.100 0.129 0.000 1.255 441 Y CB 1.480 40.088 38.460 0.246 0.000 1.232 441 Y HN 0.432 nan 8.280 nan 0.000 0.501 442 Q N 3.064 122.986 119.800 0.203 0.000 2.416 442 Q HA 0.587 4.921 4.340 -0.010 0.000 0.281 442 Q C -3.034 172.927 176.000 -0.065 0.000 1.067 442 Q CA -2.366 53.464 55.803 0.045 0.000 0.809 442 Q CB 2.142 30.899 28.738 0.032 0.000 1.418 442 Q HN 0.331 nan 8.270 nan 0.000 0.411 443 P HA 0.086 nan 4.420 nan 0.000 0.272 443 P C -0.780 176.282 177.300 -0.397 0.000 1.223 443 P CA -0.137 62.798 63.100 -0.276 0.000 0.784 443 P CB 0.523 32.071 31.700 -0.254 0.000 0.923 444 D N 2.737 122.762 120.400 -0.624 0.000 2.455 444 D HA -0.005 4.629 4.640 -0.010 0.000 0.241 444 D C -0.941 174.753 176.300 -1.010 0.000 1.138 444 D CA -0.648 52.708 54.000 -1.074 0.000 0.877 444 D CB 0.473 40.132 40.800 -1.903 0.000 1.187 444 D HN 0.327 nan 8.370 nan 0.000 0.451 445 P HA -0.086 nan 4.420 nan 0.000 0.228 445 P C 0.138 177.102 177.300 -0.561 0.000 1.151 445 P CA 0.850 63.567 63.100 -0.637 0.000 0.770 445 P CB 0.098 31.435 31.700 -0.604 0.000 0.786 446 W N 0.000 120.905 121.300 -0.658 0.000 2.388 446 W HA 0.000 4.654 4.660 -0.011 0.000 0.303 446 W CA 0.000 57.090 57.345 -0.426 0.000 1.226 446 W CB 0.000 29.146 29.460 -0.524 0.000 1.126 446 W HN 0.000 nan 8.180 nan 0.000 0.535