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 1k2o_1_A DATA FIRST_RESID 9 DATA SEQUENCE ANLAPLPPHV PEHLVFDFDM YNPSNLSAGV QEAWAVLQES NVPDLVWTRC DATA SEQUENCE NGGHWIATRG QLIREAYEDY RHFSSECPFI PREAGEAYDF IPTSMDPPEQ DATA SEQUENCE RQFRALANQV VGMPVVDKLE NRIQELACSL IESLRPQGQC NFTEDYAEPF DATA SEQUENCE PIRIFMLLAG LPEEDIPHLK YLTDQMTRPD GSMTFAEAKE ALYDYLIPII DATA SEQUENCE EQRRQKPGTD AISIVANGQV NGRPITSDEA KRMCGLLLVG GLDTVVNFLS DATA SEQUENCE FSMEFLAKSP EHRQELIERP ERIPAACEEL LRRFSLVADG RILTSDYEFH DATA SEQUENCE GVQLKKGDQI LLPQMLSGLD ERENAAPMHV DFSRQKVSHT TFGHGSHLCL DATA SEQUENCE GQHLARREII VTLKEWLTRI PDFSIAPGAQ IQHKSGIVSG VQALPLVWDP DATA SEQUENCE ATTKAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.570 177.584 -0.023 0.000 1.274 9 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 9 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 10 N N -1.053 117.637 118.700 -0.018 0.000 2.965 10 N HA -0.139 4.607 4.740 0.010 0.000 0.232 10 N C -0.206 175.293 175.510 -0.018 0.000 0.913 10 N CA 1.332 54.371 53.050 -0.019 0.000 0.981 10 N CB -0.987 37.483 38.487 -0.027 0.000 1.077 10 N HN 0.576 nan 8.380 nan 0.000 0.589 11 L N 1.401 122.615 121.223 -0.015 0.000 2.276 11 L HA 0.576 4.922 4.340 0.010 0.000 0.286 11 L C 0.795 177.672 176.870 0.011 0.000 1.061 11 L CA -0.385 54.449 54.840 -0.009 0.000 0.807 11 L CB 1.439 43.490 42.059 -0.013 0.000 1.177 11 L HN 0.050 nan 8.230 nan 0.000 0.429 12 A N 6.218 129.055 122.820 0.029 0.000 2.328 12 A HA 0.583 4.909 4.320 0.010 0.000 0.284 12 A C -2.179 175.451 177.584 0.076 0.000 1.160 12 A CA -1.427 50.645 52.037 0.058 0.000 0.818 12 A CB -0.040 19.010 19.000 0.083 0.000 1.087 12 A HN 0.469 nan 8.150 nan 0.000 0.504 13 P HA -0.004 nan 4.420 nan 0.000 0.261 13 P C -0.276 177.042 177.300 0.030 0.000 1.183 13 P CA -0.088 63.031 63.100 0.033 0.000 0.761 13 P CB 0.333 32.045 31.700 0.020 0.000 0.785 14 L N 7.420 128.635 121.223 -0.013 0.000 2.584 14 L HA 0.144 4.491 4.340 0.010 0.000 0.272 14 L C -2.025 174.722 176.870 -0.205 0.000 1.195 14 L CA -1.159 53.605 54.840 -0.126 0.000 0.920 14 L CB -0.902 41.065 42.059 -0.153 0.000 1.173 14 L HN 0.295 nan 8.230 nan 0.000 0.489 15 P HA 0.151 nan 4.420 nan 0.000 0.269 15 P C -2.122 175.014 177.300 -0.274 0.000 1.209 15 P CA -0.918 62.022 63.100 -0.266 0.000 0.776 15 P CB 0.222 31.696 31.700 -0.377 0.000 0.876 16 P HA -0.213 nan 4.420 nan 0.000 0.216 16 P C 1.211 178.488 177.300 -0.040 0.000 1.150 16 P CA 1.433 64.505 63.100 -0.047 0.000 0.843 16 P CB -0.389 31.321 31.700 0.016 0.000 0.787 17 H N -1.871 117.134 119.070 -0.109 0.000 2.555 17 H HA 0.078 4.640 4.556 0.009 0.000 0.269 17 H C 0.008 175.298 175.328 -0.063 0.000 0.988 17 H CA 0.394 56.408 56.048 -0.057 0.000 1.178 17 H CB -0.813 28.945 29.762 -0.006 0.000 1.373 17 H HN -0.053 nan 8.280 nan 0.000 0.588 18 V N 5.681 125.220 119.914 -0.625 0.000 2.364 18 V HA 0.204 4.330 4.120 0.010 0.000 0.272 18 V C -1.935 173.977 176.094 -0.304 0.000 1.036 18 V CA -1.621 60.333 62.300 -0.577 0.000 0.880 18 V CB 1.481 32.567 31.823 -1.229 0.000 0.991 18 V HN 0.248 nan 8.190 nan 0.000 0.460 19 P HA 0.175 nan 4.420 nan 0.000 0.271 19 P C 0.530 177.765 177.300 -0.107 0.000 1.216 19 P CA -0.094 62.969 63.100 -0.061 0.000 0.771 19 P CB 1.188 32.903 31.700 0.025 0.000 0.864 20 E N 1.191 121.379 120.200 -0.020 0.000 2.209 20 E HA -0.225 4.131 4.350 0.010 0.000 0.196 20 E C 1.730 178.354 176.600 0.039 0.000 0.993 20 E CA 1.010 57.407 56.400 -0.006 0.000 0.819 20 E CB -0.319 29.391 29.700 0.017 0.000 0.745 20 E HN 0.665 nan 8.360 nan 0.000 0.477 21 H N 0.066 119.154 119.070 0.029 0.000 2.546 21 H HA -0.002 4.561 4.556 0.011 0.000 0.277 21 H C 1.569 176.946 175.328 0.083 0.000 1.004 21 H CA 0.619 56.697 56.048 0.049 0.000 1.231 21 H CB -0.088 29.697 29.762 0.038 0.000 1.382 21 H HN 0.196 nan 8.280 nan 0.000 0.580 22 L N 1.578 122.604 121.223 -0.329 0.000 2.607 22 L HA 0.177 4.523 4.340 0.010 0.000 0.228 22 L C 0.154 177.067 176.870 0.073 0.000 1.123 22 L CA -0.273 54.489 54.840 -0.130 0.000 0.890 22 L CB 0.626 42.621 42.059 -0.107 0.000 1.103 22 L HN -0.016 nan 8.230 nan 0.000 0.468 23 V N 0.650 120.606 119.914 0.069 0.000 2.508 23 V HA 0.063 4.189 4.120 0.010 0.000 0.281 23 V C -0.535 175.673 176.094 0.189 0.000 1.041 23 V CA 0.191 62.568 62.300 0.128 0.000 1.016 23 V CB 0.941 32.807 31.823 0.071 0.000 0.984 23 V HN 0.106 nan 8.190 nan 0.000 0.478 24 F N 3.629 123.587 119.950 0.013 0.000 3.051 24 F HA 0.372 4.904 4.527 0.009 0.000 0.363 24 F C -0.229 175.555 175.800 -0.027 0.000 1.257 24 F CA -0.796 57.201 58.000 -0.005 0.000 1.126 24 F CB 1.141 40.134 39.000 -0.012 0.000 1.476 24 F HN 0.502 nan 8.300 nan 0.000 0.576 25 D N 6.422 126.674 120.400 -0.247 0.000 2.367 25 D HA 0.062 4.708 4.640 0.010 0.000 0.255 25 D C -0.825 175.385 176.300 -0.149 0.000 1.300 25 D CA 0.780 54.673 54.000 -0.180 0.000 0.959 25 D CB 0.418 41.108 40.800 -0.183 0.000 1.064 25 D HN 0.316 nan 8.370 nan 0.000 0.509 26 F N 2.195 122.042 119.950 -0.171 0.000 2.493 26 F HA 0.208 4.737 4.527 0.003 0.000 0.329 26 F C -0.527 175.155 175.800 -0.196 0.000 1.126 26 F CA -1.092 56.822 58.000 -0.143 0.000 0.937 26 F CB 1.586 40.579 39.000 -0.011 0.000 1.146 26 F HN -0.077 nan 8.300 nan 0.000 0.442 27 D N 7.022 126.963 120.400 -0.764 0.000 2.412 27 D HA 0.148 4.795 4.640 0.010 0.000 0.224 27 D C 0.936 176.716 176.300 -0.866 0.000 1.093 27 D CA -0.441 53.232 54.000 -0.545 0.000 0.850 27 D CB 1.124 41.724 40.800 -0.334 0.000 1.046 27 D HN 0.755 nan 8.370 nan 0.000 0.507 28 M N 1.965 121.198 119.600 -0.611 0.000 2.460 28 M HA -0.067 4.419 4.480 0.010 0.000 0.263 28 M C 0.232 176.257 176.300 -0.458 0.000 1.071 28 M CA 1.168 56.112 55.300 -0.593 0.000 1.096 28 M CB -0.176 32.246 32.600 -0.297 0.000 1.408 28 M HN 0.233 nan 8.290 nan 0.000 0.463 29 Y N 0.458 120.712 120.300 -0.078 0.000 2.478 29 Y HA 0.276 4.830 4.550 0.006 0.000 0.261 29 Y C 0.737 176.614 175.900 -0.038 0.000 1.127 29 Y CA -0.045 58.053 58.100 -0.002 0.000 1.288 29 Y CB 0.460 38.921 38.460 0.002 0.000 1.084 29 Y HN 0.450 nan 8.280 nan 0.000 0.530 30 N N 0.866 119.535 118.700 -0.050 0.000 2.805 30 N HA 0.085 4.831 4.740 0.010 0.000 0.216 30 N C -3.303 172.074 175.510 -0.222 0.000 1.447 30 N CA -0.938 52.069 53.050 -0.072 0.000 0.785 30 N CB 0.936 39.408 38.487 -0.026 0.000 1.458 30 N HN -0.141 nan 8.380 nan 0.000 0.547 31 P HA 0.095 nan 4.420 nan 0.000 0.271 31 P C -0.075 177.104 177.300 -0.202 0.000 1.218 31 P CA 0.108 62.916 63.100 -0.485 0.000 0.780 31 P CB 1.022 32.376 31.700 -0.577 0.000 0.901 32 S N 1.917 117.514 115.700 -0.171 0.000 2.568 32 S HA 0.000 4.476 4.470 0.010 0.000 0.282 32 S C 0.559 175.155 174.600 -0.007 0.000 1.338 32 S CA 0.063 58.222 58.200 -0.069 0.000 1.045 32 S CB -0.861 62.307 63.200 -0.055 0.000 0.873 32 S HN 0.556 nan 8.310 nan 0.000 0.516 33 N N -0.385 118.319 118.700 0.008 0.000 2.740 33 N HA -0.172 4.575 4.740 0.010 0.000 0.248 33 N C 0.163 175.709 175.510 0.059 0.000 1.062 33 N CA 0.350 53.420 53.050 0.034 0.000 0.704 33 N CB -1.124 37.390 38.487 0.047 0.000 0.968 33 N HN 0.482 nan 8.380 nan 0.000 0.547 34 L N 0.226 121.482 121.223 0.055 0.000 2.291 34 L HA 0.019 4.365 4.340 0.010 0.000 0.214 34 L C 2.074 178.993 176.870 0.082 0.000 1.120 34 L CA 2.030 56.930 54.840 0.101 0.000 0.799 34 L CB -0.421 41.695 42.059 0.094 0.000 0.925 34 L HN 0.452 nan 8.230 nan 0.000 0.446 35 S N -0.905 114.820 115.700 0.042 0.000 2.469 35 S HA -0.036 4.440 4.470 0.010 0.000 0.238 35 S C 1.909 176.508 174.600 -0.000 0.000 0.998 35 S CA 0.645 58.851 58.200 0.011 0.000 0.957 35 S CB -0.703 62.502 63.200 0.009 0.000 0.764 35 S HN 0.471 nan 8.310 nan 0.000 0.514 36 A N 1.052 123.890 122.820 0.031 0.000 2.208 36 A HA 0.584 4.911 4.320 0.010 0.000 0.209 36 A C 1.174 178.788 177.584 0.050 0.000 1.161 36 A CA 0.336 52.395 52.037 0.035 0.000 0.782 36 A CB -0.725 18.306 19.000 0.052 0.000 0.816 36 A HN 1.552 nan 8.150 nan 0.000 0.477 37 G N -2.282 106.558 108.800 0.066 0.000 2.697 37 G HA2 0.113 4.079 3.960 0.010 0.000 0.684 37 G HA3 0.113 4.079 3.960 0.010 0.000 0.684 37 G C 0.363 175.470 174.900 0.345 0.000 1.274 37 G CA -0.166 45.042 45.100 0.181 0.000 0.806 37 G HN 0.834 nan 8.290 nan 0.000 0.644 38 V N 1.513 121.783 119.914 0.594 0.000 2.343 38 V HA -0.155 3.971 4.120 0.010 0.000 0.247 38 V C 2.674 178.971 176.094 0.339 0.000 1.051 38 V CA 3.331 65.894 62.300 0.438 0.000 1.036 38 V CB -0.311 31.758 31.823 0.410 0.000 0.654 38 V HN 0.809 nan 8.190 nan 0.000 0.451 39 Q N -0.030 119.848 119.800 0.128 0.000 2.084 39 Q HA -0.216 4.131 4.340 0.010 0.000 0.202 39 Q C 2.095 178.169 176.000 0.124 0.000 0.978 39 Q CA 2.217 58.031 55.803 0.019 0.000 0.844 39 Q CB -0.288 28.360 28.738 -0.151 0.000 0.898 39 Q HN 0.705 nan 8.270 nan 0.000 0.426 40 E N 0.127 120.405 120.200 0.131 0.000 2.110 40 E HA -0.139 4.218 4.350 0.010 0.000 0.193 40 E C 1.819 178.522 176.600 0.173 0.000 0.988 40 E CA 1.208 57.676 56.400 0.114 0.000 0.804 40 E CB -0.329 29.428 29.700 0.094 0.000 0.745 40 E HN 0.409 nan 8.360 nan 0.000 0.458 41 A N -0.094 122.874 122.820 0.246 0.000 1.902 41 A HA -0.167 4.160 4.320 0.010 0.000 0.217 41 A C 1.727 179.515 177.584 0.339 0.000 1.181 41 A CA 1.272 53.466 52.037 0.262 0.000 0.623 41 A CB -0.927 18.229 19.000 0.260 0.000 0.818 41 A HN 0.365 nan 8.150 nan 0.000 0.443 42 W N -0.386 121.027 121.300 0.189 0.000 2.467 42 W HA 0.158 4.853 4.660 0.058 0.000 0.275 42 W C 2.570 179.055 176.519 -0.056 0.000 1.239 42 W CA 0.902 58.315 57.345 0.113 0.000 1.266 42 W CB -0.249 29.242 29.460 0.052 0.000 1.112 42 W HN 0.358 nan 8.180 nan 0.000 0.576 43 A N -0.151 122.782 122.820 0.188 0.000 2.178 43 A HA -0.110 4.216 4.320 0.010 0.000 0.218 43 A C 1.996 179.589 177.584 0.014 0.000 1.157 43 A CA 1.443 53.514 52.037 0.057 0.000 0.689 43 A CB -0.885 18.136 19.000 0.034 0.000 0.787 43 A HN 0.147 nan 8.150 nan 0.000 0.465 44 V N -0.268 119.679 119.914 0.055 0.000 2.594 44 V HA -0.174 3.952 4.120 0.010 0.000 0.253 44 V C 2.088 178.139 176.094 -0.072 0.000 1.069 44 V CA 1.865 64.206 62.300 0.069 0.000 1.082 44 V CB -0.412 31.535 31.823 0.207 0.000 0.680 44 V HN 0.636 nan 8.190 nan 0.000 0.469 45 L N -0.607 120.475 121.223 -0.236 0.000 2.551 45 L HA -0.049 4.298 4.340 0.010 0.000 0.228 45 L C 2.034 178.701 176.870 -0.339 0.000 1.153 45 L CA 0.996 55.539 54.840 -0.494 0.000 0.851 45 L CB -0.249 41.480 42.059 -0.550 0.000 0.959 45 L HN 0.404 nan 8.230 nan 0.000 0.451 46 Q N -0.631 119.056 119.800 -0.189 0.000 2.179 46 Q HA 0.145 4.491 4.340 0.010 0.000 0.213 46 Q C -0.206 175.739 176.000 -0.091 0.000 0.833 46 Q CA -0.170 55.554 55.803 -0.133 0.000 0.990 46 Q CB 0.699 29.381 28.738 -0.093 0.000 1.132 46 Q HN 0.446 nan 8.270 nan 0.000 0.493 47 E N 0.811 120.961 120.200 -0.084 0.000 2.383 47 E HA -0.016 4.340 4.350 0.010 0.000 0.264 47 E C 0.967 177.542 176.600 -0.041 0.000 1.050 47 E CA 0.249 56.627 56.400 -0.035 0.000 0.896 47 E CB 0.968 30.671 29.700 0.005 0.000 0.982 47 E HN 0.181 nan 8.360 nan 0.000 0.424 48 S N 3.068 118.756 115.700 -0.020 0.000 2.409 48 S HA -0.304 4.172 4.470 0.010 0.000 0.237 48 S C 1.375 175.967 174.600 -0.013 0.000 1.060 48 S CA 1.990 60.180 58.200 -0.017 0.000 1.052 48 S CB -0.388 62.808 63.200 -0.005 0.000 0.871 48 S HN 0.736 nan 8.310 nan 0.000 0.465 49 N N 1.442 120.144 118.700 0.003 0.000 2.467 49 N HA 0.010 4.756 4.740 0.010 0.000 0.184 49 N C 0.036 175.554 175.510 0.014 0.000 1.106 49 N CA 0.333 53.396 53.050 0.021 0.000 0.892 49 N CB -0.450 38.066 38.487 0.048 0.000 0.969 49 N HN 0.428 nan 8.380 nan 0.000 0.454 50 V N 2.396 122.284 119.914 -0.044 0.000 2.432 50 V HA 0.303 4.430 4.120 0.010 0.000 0.275 50 V C -1.908 174.121 176.094 -0.108 0.000 1.043 50 V CA -1.438 60.788 62.300 -0.123 0.000 0.925 50 V CB 0.930 32.549 31.823 -0.340 0.000 0.985 50 V HN 0.057 nan 8.190 nan 0.000 0.466 51 P HA 0.139 nan 4.420 nan 0.000 0.271 51 P C 0.312 177.561 177.300 -0.086 0.000 1.233 51 P CA -0.256 62.820 63.100 -0.040 0.000 0.789 51 P CB 0.600 32.309 31.700 0.016 0.000 0.951 52 D N -0.357 119.995 120.400 -0.080 0.000 2.219 52 D HA -0.032 4.614 4.640 0.010 0.000 0.205 52 D C 0.333 176.570 176.300 -0.104 0.000 0.970 52 D CA 1.401 55.330 54.000 -0.119 0.000 0.851 52 D CB -0.116 40.588 40.800 -0.160 0.000 0.943 52 D HN 0.051 nan 8.370 nan 0.000 0.488 53 L N 0.588 121.783 121.223 -0.046 0.000 2.441 53 L HA 0.357 4.703 4.340 0.010 0.000 0.270 53 L C -0.779 176.184 176.870 0.156 0.000 0.973 53 L CA -0.979 53.885 54.840 0.040 0.000 0.842 53 L CB 1.816 43.877 42.059 0.004 0.000 1.239 53 L HN -0.148 nan 8.230 nan 0.000 0.406 54 V N 1.611 121.656 119.914 0.218 0.000 3.126 54 V HA 0.699 4.825 4.120 0.010 0.000 0.314 54 V C -1.393 174.940 176.094 0.399 0.000 1.138 54 V CA -0.765 61.697 62.300 0.270 0.000 1.034 54 V CB 2.148 34.030 31.823 0.098 0.000 1.075 54 V HN 0.926 nan 8.190 nan 0.000 0.442 55 W N 1.805 123.109 121.300 0.007 0.000 2.600 55 W HA 0.654 5.324 4.660 0.016 0.000 0.325 55 W C -1.002 175.382 176.519 -0.225 0.000 1.034 55 W CA -0.236 56.924 57.345 -0.308 0.000 1.226 55 W CB 1.928 30.970 29.460 -0.697 0.000 1.379 55 W HN 0.882 nan 8.180 nan 0.000 0.466 56 T N 5.132 119.206 114.554 -0.801 0.000 2.859 56 T HA 0.385 4.741 4.350 0.010 0.000 0.281 56 T C 0.918 175.167 174.700 -0.751 0.000 1.005 56 T CA -0.406 61.354 62.100 -0.566 0.000 1.025 56 T CB 1.156 69.742 68.868 -0.470 0.000 0.977 56 T HN 0.630 nan 8.240 nan 0.000 0.458 57 R N 1.949 122.283 120.500 -0.276 0.000 2.310 57 R HA 0.209 4.556 4.340 0.010 0.000 0.202 57 R C 0.483 176.709 176.300 -0.124 0.000 0.933 57 R CA -0.192 55.843 56.100 -0.109 0.000 1.054 57 R CB -0.254 30.070 30.300 0.039 0.000 0.985 57 R HN 0.550 nan 8.270 nan 0.000 0.489 58 C N 1.092 120.288 119.300 -0.174 0.000 2.595 58 C HA 0.148 4.614 4.460 0.010 0.000 0.384 58 C C 0.843 175.815 174.990 -0.030 0.000 1.289 58 C CA -0.601 58.362 59.018 -0.092 0.000 2.372 58 C CB 0.178 27.859 27.740 -0.099 0.000 2.593 58 C HN 0.670 nan 8.230 nan 0.000 0.639 59 N N 0.479 119.204 118.700 0.040 0.000 2.727 59 N HA -0.144 4.602 4.740 0.010 0.000 0.249 59 N C 0.767 176.330 175.510 0.089 0.000 1.048 59 N CA 0.843 53.955 53.050 0.104 0.000 0.714 59 N CB -1.184 37.438 38.487 0.225 0.000 0.959 59 N HN 1.399 nan 8.380 nan 0.000 0.544 60 G N -1.771 107.056 108.800 0.044 0.000 2.225 60 G HA2 0.063 4.029 3.960 0.010 0.000 0.254 60 G HA3 0.063 4.029 3.960 0.010 0.000 0.254 60 G C 0.550 175.476 174.900 0.045 0.000 0.988 60 G CA 0.352 45.483 45.100 0.052 0.000 0.625 60 G HN 1.632 nan 8.290 nan 0.000 0.527 61 G N -0.747 108.007 108.800 -0.078 0.000 3.322 61 G HA2 0.570 4.536 3.960 0.010 0.000 0.686 61 G HA3 0.570 4.536 3.960 0.010 0.000 0.686 61 G C -0.517 173.913 174.900 -0.782 0.000 1.015 61 G CA 0.636 45.494 45.100 -0.404 0.000 0.826 61 G HN 2.835 nan 8.290 nan 0.000 0.538 62 H N -1.513 116.564 119.070 -1.654 0.000 2.987 62 H HA 0.670 5.233 4.556 0.012 0.000 0.316 62 H C -0.572 174.121 175.328 -1.057 0.000 1.380 62 H CA -1.614 53.720 56.048 -1.190 0.000 1.160 62 H CB 0.204 29.734 29.762 -0.387 0.000 1.865 62 H HN 0.640 nan 8.280 nan 0.000 0.521 63 W N 0.856 122.085 121.300 -0.117 0.000 2.183 63 W HA 0.625 5.289 4.660 0.006 0.000 0.348 63 W C -0.273 176.294 176.519 0.080 0.000 1.257 63 W CA -0.591 56.800 57.345 0.077 0.000 1.324 63 W CB 0.849 30.467 29.460 0.263 0.000 1.144 63 W HN 0.439 nan 8.180 nan 0.000 0.622 64 I N 2.382 123.146 120.570 0.323 0.000 2.534 64 I HA 0.317 4.494 4.170 0.010 0.000 0.286 64 I C -0.414 175.765 176.117 0.103 0.000 1.094 64 I CA -1.084 60.315 61.300 0.166 0.000 1.055 64 I CB 1.256 39.272 38.000 0.026 0.000 1.225 64 I HN 0.447 nan 8.210 nan 0.000 0.435 65 A N 3.345 126.199 122.820 0.057 0.000 2.362 65 A HA 0.518 4.844 4.320 0.010 0.000 0.276 65 A C 0.960 178.511 177.584 -0.055 0.000 1.153 65 A CA -0.078 51.953 52.037 -0.009 0.000 0.813 65 A CB 0.262 19.238 19.000 -0.040 0.000 1.081 65 A HN 0.844 nan 8.150 nan 0.000 0.507 66 T N -0.269 114.227 114.554 -0.098 0.000 3.054 66 T HA 0.252 4.608 4.350 0.010 0.000 0.255 66 T C 0.579 175.209 174.700 -0.117 0.000 1.035 66 T CA -0.110 61.914 62.100 -0.128 0.000 0.941 66 T CB 0.071 68.823 68.868 -0.194 0.000 1.026 66 T HN 0.517 nan 8.240 nan 0.000 0.533 67 R N 0.291 120.720 120.500 -0.118 0.000 2.740 67 R HA 0.595 4.941 4.340 0.010 0.000 0.282 67 R C 1.500 177.735 176.300 -0.108 0.000 0.969 67 R CA -0.341 55.690 56.100 -0.114 0.000 0.918 67 R CB 1.168 31.390 30.300 -0.130 0.000 1.175 67 R HN 0.210 nan 8.270 nan 0.000 0.464 68 G N 1.048 109.793 108.800 -0.092 0.000 2.469 68 G HA2 -0.340 3.626 3.960 0.010 0.000 0.219 68 G HA3 -0.340 3.626 3.960 0.010 0.000 0.219 68 G C 1.066 175.905 174.900 -0.100 0.000 1.150 68 G CA 0.860 45.907 45.100 -0.090 0.000 0.763 68 G HN 0.646 nan 8.290 nan 0.000 0.561 69 Q N -0.643 119.097 119.800 -0.100 0.000 2.061 69 Q HA -0.106 4.240 4.340 0.010 0.000 0.204 69 Q C 2.499 178.439 176.000 -0.099 0.000 0.984 69 Q CA 1.217 56.968 55.803 -0.088 0.000 0.846 69 Q CB -0.168 28.523 28.738 -0.079 0.000 0.902 69 Q HN 0.406 nan 8.270 nan 0.000 0.421 70 L N 0.281 121.392 121.223 -0.187 0.000 2.109 70 L HA -0.124 4.222 4.340 0.010 0.000 0.207 70 L C 2.179 179.028 176.870 -0.036 0.000 1.086 70 L CA 1.285 56.019 54.840 -0.176 0.000 0.760 70 L CB -0.418 41.456 42.059 -0.307 0.000 0.910 70 L HN 0.292 nan 8.230 nan 0.000 0.437 71 I N -0.970 119.546 120.570 -0.089 0.000 2.226 71 I HA -0.313 3.863 4.170 0.010 0.000 0.245 71 I C 2.604 178.703 176.117 -0.030 0.000 1.100 71 I CA 1.203 62.442 61.300 -0.102 0.000 1.374 71 I CB -0.267 37.714 38.000 -0.033 0.000 1.057 71 I HN 0.204 nan 8.210 nan 0.000 0.413 72 R N 0.577 121.045 120.500 -0.054 0.000 2.075 72 R HA -0.141 4.205 4.340 0.010 0.000 0.232 72 R C 2.214 178.592 176.300 0.130 0.000 1.126 72 R CA 1.319 57.345 56.100 -0.123 0.000 0.963 72 R CB -0.275 29.804 30.300 -0.367 0.000 0.858 72 R HN 0.427 nan 8.270 nan 0.000 0.435 73 E N 0.543 120.817 120.200 0.124 0.000 2.051 73 E HA -0.194 4.162 4.350 0.010 0.000 0.192 73 E C 2.081 178.788 176.600 0.177 0.000 0.991 73 E CA 1.254 57.797 56.400 0.238 0.000 0.799 73 E CB -0.131 29.791 29.700 0.370 0.000 0.748 73 E HN 0.367 nan 8.360 nan 0.000 0.449 74 A N 0.596 123.363 122.820 -0.087 0.000 1.902 74 A HA -0.183 4.143 4.320 0.010 0.000 0.217 74 A C 1.824 179.228 177.584 -0.301 0.000 1.181 74 A CA 1.217 52.855 52.037 -0.665 0.000 0.623 74 A CB -0.695 17.483 19.000 -1.369 0.000 0.818 74 A HN 0.249 nan 8.150 nan 0.000 0.443 75 Y N 0.304 120.599 120.300 -0.008 0.000 2.352 75 Y HA -0.085 4.479 4.550 0.023 0.000 0.292 75 Y C 2.335 178.361 175.900 0.211 0.000 1.136 75 Y CA 1.335 59.510 58.100 0.125 0.000 1.227 75 Y CB -0.283 38.288 38.460 0.184 0.000 0.991 75 Y HN 0.484 nan 8.280 nan 0.000 0.545 76 E N -0.889 119.538 120.200 0.378 0.000 2.170 76 E HA -0.119 4.237 4.350 0.010 0.000 0.191 76 E C 0.408 177.186 176.600 0.297 0.000 0.981 76 E CA 0.698 57.282 56.400 0.307 0.000 0.830 76 E CB 0.079 29.949 29.700 0.283 0.000 0.775 76 E HN 0.115 nan 8.360 nan 0.000 0.470 77 D N 0.277 120.843 120.400 0.278 0.000 2.619 77 D HA -0.024 4.622 4.640 0.010 0.000 0.224 77 D C 0.530 176.950 176.300 0.199 0.000 1.133 77 D CA -0.321 53.801 54.000 0.203 0.000 1.017 77 D CB -0.196 40.791 40.800 0.311 0.000 1.077 77 D HN 0.224 nan 8.370 nan 0.000 0.503 78 Y N 0.808 121.199 120.300 0.153 0.000 2.421 78 Y HA -0.009 4.547 4.550 0.010 0.000 0.292 78 Y C 1.821 177.737 175.900 0.027 0.000 1.136 78 Y CA 0.641 58.824 58.100 0.137 0.000 1.255 78 Y CB -0.293 38.247 38.460 0.134 0.000 0.991 78 Y HN 0.031 nan 8.280 nan 0.000 0.552 79 R N -0.306 119.787 120.500 -0.679 0.000 2.120 79 R HA -0.107 4.240 4.340 0.010 0.000 0.234 79 R C 1.433 177.423 176.300 -0.517 0.000 1.123 79 R CA 1.969 57.700 56.100 -0.616 0.000 0.975 79 R CB -0.421 29.408 30.300 -0.785 0.000 0.866 79 R HN 0.603 nan 8.270 nan 0.000 0.446 80 H N -2.257 116.542 119.070 -0.451 0.000 2.553 80 H HA 0.132 4.693 4.556 0.009 0.000 0.276 80 H C -0.339 174.517 175.328 -0.787 0.000 0.979 80 H CA 0.031 55.623 56.048 -0.760 0.000 1.268 80 H CB 0.579 29.541 29.762 -1.334 0.000 1.450 80 H HN -0.040 nan 8.280 nan 0.000 0.527 81 F N 1.055 120.982 119.950 -0.038 0.000 2.443 81 F HA 0.269 4.804 4.527 0.014 0.000 0.369 81 F C 0.146 175.982 175.800 0.060 0.000 1.090 81 F CA -0.777 57.214 58.000 -0.015 0.000 1.129 81 F CB 1.319 40.268 39.000 -0.084 0.000 1.367 81 F HN -0.115 nan 8.300 nan 0.000 0.465 82 S N 1.125 116.934 115.700 0.181 0.000 2.580 82 S HA 0.158 4.634 4.470 0.010 0.000 0.274 82 S C 0.997 175.691 174.600 0.156 0.000 1.329 82 S CA -0.290 58.014 58.200 0.174 0.000 1.036 82 S CB 1.237 64.509 63.200 0.120 0.000 0.919 82 S HN 0.525 nan 8.310 nan 0.000 0.515 83 S N 2.547 118.333 115.700 0.143 0.000 2.582 83 S HA 0.125 4.602 4.470 0.010 0.000 0.234 83 S C 1.444 176.084 174.600 0.067 0.000 0.961 83 S CA -0.299 57.925 58.200 0.039 0.000 0.953 83 S CB -0.376 62.727 63.200 -0.162 0.000 0.800 83 S HN 0.795 nan 8.310 nan 0.000 0.471 84 E N 0.423 120.685 120.200 0.104 0.000 2.147 84 E HA -0.184 4.172 4.350 0.010 0.000 0.199 84 E C 0.111 176.778 176.600 0.112 0.000 1.005 84 E CA 0.974 57.439 56.400 0.108 0.000 0.810 84 E CB -0.059 29.700 29.700 0.098 0.000 0.736 84 E HN 0.512 nan 8.360 nan 0.000 0.460 85 C N 1.147 120.511 119.300 0.106 0.000 3.226 85 C HA 0.303 4.769 4.460 0.010 0.000 0.365 85 C C -2.088 172.974 174.990 0.121 0.000 1.027 85 C CA -1.140 57.964 59.018 0.144 0.000 1.319 85 C CB 1.121 28.936 27.740 0.126 0.000 1.718 85 C HN 0.135 nan 8.230 nan 0.000 0.554 86 P HA 0.031 nan 4.420 nan 0.000 0.239 86 P C 0.203 177.378 177.300 -0.208 0.000 1.184 86 P CA 0.550 63.578 63.100 -0.120 0.000 0.760 86 P CB -0.096 31.448 31.700 -0.260 0.000 0.884 87 F N 0.934 120.812 119.950 -0.119 0.000 2.427 87 F HA 0.311 4.855 4.527 0.029 0.000 0.352 87 F C 1.186 176.947 175.800 -0.064 0.000 1.100 87 F CA -0.474 57.465 58.000 -0.101 0.000 1.191 87 F CB 0.561 39.467 39.000 -0.156 0.000 1.128 87 F HN -0.287 nan 8.300 nan 0.000 0.533 88 I N 5.509 126.130 120.570 0.084 0.000 2.468 88 I HA 0.283 4.460 4.170 0.010 0.000 0.285 88 I C -2.253 173.910 176.117 0.077 0.000 1.039 88 I CA -2.169 59.120 61.300 -0.018 0.000 1.074 88 I CB 2.027 39.878 38.000 -0.249 0.000 1.228 88 I HN 0.345 nan 8.210 nan 0.000 0.436 89 P HA 0.188 nan 4.420 nan 0.000 0.274 89 P C 0.459 177.791 177.300 0.052 0.000 1.256 89 P CA -0.482 62.643 63.100 0.041 0.000 0.795 89 P CB 1.209 32.932 31.700 0.039 0.000 1.038 90 R N 0.458 120.981 120.500 0.039 0.000 2.133 90 R HA -0.212 4.134 4.340 0.010 0.000 0.247 90 R C 1.601 177.872 176.300 -0.049 0.000 1.151 90 R CA 1.974 58.088 56.100 0.022 0.000 0.971 90 R CB -0.301 30.011 30.300 0.019 0.000 0.866 90 R HN 0.441 nan 8.270 nan 0.000 0.447 91 E N -0.254 119.913 120.200 -0.056 0.000 2.409 91 E HA -0.073 4.283 4.350 0.010 0.000 0.198 91 E C 1.521 178.024 176.600 -0.163 0.000 1.024 91 E CA 0.910 57.246 56.400 -0.107 0.000 0.861 91 E CB -0.048 29.604 29.700 -0.080 0.000 0.788 91 E HN 0.438 nan 8.360 nan 0.000 0.521 92 A N 0.470 123.222 122.820 -0.114 0.000 2.067 92 A HA 0.028 4.354 4.320 0.010 0.000 0.219 92 A C 2.103 179.543 177.584 -0.240 0.000 1.158 92 A CA 1.398 53.368 52.037 -0.111 0.000 0.661 92 A CB -0.375 18.674 19.000 0.081 0.000 0.801 92 A HN 0.324 nan 8.150 nan 0.000 0.452 93 G N -1.656 106.830 108.800 -0.523 0.000 3.324 93 G HA2 0.384 4.350 3.960 0.010 0.000 0.251 93 G HA3 0.384 4.350 3.960 0.010 0.000 0.251 93 G C 0.409 174.764 174.900 -0.909 0.000 1.072 93 G CA 0.596 44.951 45.100 -1.241 0.000 0.787 93 G HN 0.521 nan 8.290 nan 0.000 0.537 94 E N -0.052 119.816 120.200 -0.554 0.000 3.534 94 E HA -0.395 3.962 4.350 0.010 0.000 0.444 94 E C 1.611 178.062 176.600 -0.250 0.000 1.628 94 E CA 1.440 57.620 56.400 -0.366 0.000 1.458 94 E CB -1.025 28.466 29.700 -0.348 0.000 1.419 94 E HN 0.434 nan 8.360 nan 0.000 0.418 95 A N 0.494 123.252 122.820 -0.103 0.000 2.476 95 A HA 0.138 4.464 4.320 0.010 0.000 0.263 95 A C -0.262 177.396 177.584 0.122 0.000 1.342 95 A CA -0.107 51.964 52.037 0.057 0.000 0.926 95 A CB -0.447 18.631 19.000 0.131 0.000 1.019 95 A HN 0.381 nan 8.150 nan 0.000 0.515 96 Y N 2.035 122.213 120.300 -0.204 0.000 2.717 96 Y HA 0.161 4.714 4.550 0.005 0.000 0.330 96 Y C 0.506 176.308 175.900 -0.164 0.000 1.217 96 Y CA 0.757 58.708 58.100 -0.248 0.000 1.506 96 Y CB 0.677 38.793 38.460 -0.574 0.000 1.268 96 Y HN 0.531 nan 8.280 nan 0.000 0.561 97 D N 3.456 123.606 120.400 -0.416 0.000 2.651 97 D HA 0.036 4.682 4.640 0.010 0.000 0.280 97 D C -0.777 175.461 176.300 -0.104 0.000 1.496 97 D CA -0.360 53.564 54.000 -0.126 0.000 0.792 97 D CB -1.021 39.771 40.800 -0.013 0.000 1.144 97 D HN 0.148 nan 8.370 nan 0.000 0.470 98 F N 1.250 120.950 119.950 -0.417 0.000 2.545 98 F HA 0.333 4.860 4.527 -0.001 0.000 0.348 98 F C 1.255 177.040 175.800 -0.025 0.000 1.163 98 F CA -0.813 57.053 58.000 -0.224 0.000 1.331 98 F CB 0.392 39.198 39.000 -0.322 0.000 1.138 98 F HN -0.119 nan 8.300 nan 0.000 0.602 99 I N 4.555 125.212 120.570 0.145 0.000 2.493 99 I HA 0.253 4.429 4.170 0.010 0.000 0.298 99 I C -1.778 174.349 176.117 0.017 0.000 0.998 99 I CA -1.765 59.512 61.300 -0.038 0.000 1.137 99 I CB 2.503 40.305 38.000 -0.330 0.000 1.310 99 I HN 0.354 nan 8.210 nan 0.000 0.445 100 P HA 0.140 nan 4.420 nan 0.000 0.262 100 P C 0.812 178.247 177.300 0.225 0.000 1.651 100 P CA -0.072 63.055 63.100 0.046 0.000 1.119 100 P CB 0.298 32.037 31.700 0.066 0.000 1.552 101 T N 0.040 114.772 114.554 0.297 0.000 2.620 101 T HA -0.145 4.211 4.350 0.010 0.000 0.267 101 T C 1.653 176.505 174.700 0.255 0.000 1.044 101 T CA 2.139 64.436 62.100 0.329 0.000 1.161 101 T CB -0.667 68.488 68.868 0.479 0.000 0.862 101 T HN 0.209 nan 8.240 nan 0.000 0.438 102 S N 0.707 116.556 115.700 0.249 0.000 2.593 102 S HA 0.304 4.780 4.470 0.010 0.000 0.217 102 S C 0.564 175.274 174.600 0.182 0.000 0.966 102 S CA 0.070 58.384 58.200 0.190 0.000 0.914 102 S CB -0.211 63.096 63.200 0.179 0.000 0.776 102 S HN 0.439 nan 8.310 nan 0.000 0.523 103 M N 1.324 121.055 119.600 0.218 0.000 2.478 103 M HA 0.457 4.943 4.480 0.010 0.000 0.327 103 M C -0.698 175.733 176.300 0.218 0.000 1.187 103 M CA -0.459 54.947 55.300 0.178 0.000 1.022 103 M CB 0.972 33.651 32.600 0.130 0.000 1.629 103 M HN -0.101 nan 8.290 nan 0.000 0.461 104 D N 0.667 121.144 120.400 0.128 0.000 2.523 104 D HA 0.505 5.151 4.640 0.010 0.000 0.236 104 D C -2.623 173.613 176.300 -0.107 0.000 1.094 104 D CA -1.333 52.692 54.000 0.041 0.000 0.942 104 D CB 1.993 42.889 40.800 0.160 0.000 1.447 104 D HN 0.157 nan 8.370 nan 0.000 0.479 105 P HA 0.067 nan 4.420 nan 0.000 0.265 105 P C -1.646 175.593 177.300 -0.103 0.000 1.187 105 P CA -0.564 62.333 63.100 -0.339 0.000 0.766 105 P CB 0.376 31.649 31.700 -0.711 0.000 0.820 106 P HA -0.059 nan 4.420 nan 0.000 0.226 106 P C 1.318 178.608 177.300 -0.017 0.000 1.161 106 P CA 0.855 63.931 63.100 -0.039 0.000 0.804 106 P CB 0.189 31.885 31.700 -0.006 0.000 0.829 107 E N 0.699 120.916 120.200 0.029 0.000 2.197 107 E HA -0.288 4.068 4.350 0.010 0.000 0.205 107 E C 2.231 178.922 176.600 0.151 0.000 1.029 107 E CA 1.380 57.835 56.400 0.092 0.000 0.828 107 E CB -0.213 29.564 29.700 0.127 0.000 0.737 107 E HN 0.262 nan 8.360 nan 0.000 0.464 108 Q N 0.131 119.983 119.800 0.087 0.000 2.119 108 Q HA -0.202 4.144 4.340 0.010 0.000 0.201 108 Q C 2.179 178.211 176.000 0.054 0.000 0.972 108 Q CA 1.239 57.095 55.803 0.089 0.000 0.847 108 Q CB 0.036 28.728 28.738 -0.077 0.000 0.903 108 Q HN 0.270 nan 8.270 nan 0.000 0.433 109 R N 0.043 120.525 120.500 -0.030 0.000 2.133 109 R HA -0.227 4.119 4.340 0.010 0.000 0.245 109 R C 2.454 178.717 176.300 -0.062 0.000 1.137 109 R CA 2.201 58.266 56.100 -0.058 0.000 0.947 109 R CB -0.373 29.884 30.300 -0.072 0.000 0.865 109 R HN 0.442 nan 8.270 nan 0.000 0.437 110 Q N -0.400 119.329 119.800 -0.119 0.000 2.084 110 Q HA -0.158 4.189 4.340 0.010 0.000 0.202 110 Q C 2.114 177.972 176.000 -0.237 0.000 0.978 110 Q CA 1.603 57.267 55.803 -0.232 0.000 0.844 110 Q CB -0.156 28.348 28.738 -0.389 0.000 0.898 110 Q HN 0.365 nan 8.270 nan 0.000 0.426 111 F N 0.674 120.610 119.950 -0.023 0.000 2.146 111 F HA -0.130 4.403 4.527 0.011 0.000 0.298 111 F C 2.558 178.346 175.800 -0.020 0.000 1.096 111 F CA 0.852 58.844 58.000 -0.013 0.000 1.275 111 F CB -0.085 38.917 39.000 0.003 0.000 1.008 111 F HN -0.023 nan 8.300 nan 0.000 0.480 112 R N 0.475 121.054 120.500 0.132 0.000 2.081 112 R HA -0.130 4.216 4.340 0.010 0.000 0.235 112 R C 2.425 178.737 176.300 0.020 0.000 1.131 112 R CA 1.306 57.435 56.100 0.049 0.000 0.960 112 R CB -1.218 29.075 30.300 -0.012 0.000 0.856 112 R HN 0.322 nan 8.270 nan 0.000 0.436 113 A N 1.505 124.320 122.820 -0.007 0.000 1.902 113 A HA -0.160 4.166 4.320 0.010 0.000 0.217 113 A C 2.181 179.757 177.584 -0.014 0.000 1.181 113 A CA 1.128 53.151 52.037 -0.022 0.000 0.623 113 A CB -0.460 18.513 19.000 -0.046 0.000 0.818 113 A HN 0.210 nan 8.150 nan 0.000 0.443 114 L N -0.395 120.822 121.223 -0.009 0.000 2.056 114 L HA 0.014 4.360 4.340 0.010 0.000 0.207 114 L C 2.660 179.545 176.870 0.024 0.000 1.078 114 L CA 2.090 56.930 54.840 0.001 0.000 0.749 114 L CB -0.820 41.242 42.059 0.005 0.000 0.901 114 L HN 0.331 nan 8.230 nan 0.000 0.433 115 A N -0.438 122.411 122.820 0.049 0.000 1.933 115 A HA -0.261 4.065 4.320 0.010 0.000 0.218 115 A C 2.177 179.776 177.584 0.025 0.000 1.175 115 A CA 1.746 53.811 52.037 0.045 0.000 0.628 115 A CB -1.003 18.033 19.000 0.059 0.000 0.814 115 A HN 0.613 nan 8.150 nan 0.000 0.444 116 N N -0.349 118.362 118.700 0.018 0.000 2.289 116 N HA -0.175 4.571 4.740 0.010 0.000 0.184 116 N C 1.814 177.327 175.510 0.006 0.000 1.016 116 N CA 1.643 54.703 53.050 0.016 0.000 0.872 116 N CB -0.301 38.193 38.487 0.012 0.000 0.973 116 N HN 0.625 nan 8.380 nan 0.000 0.433 117 Q N -0.619 119.180 119.800 -0.002 0.000 2.124 117 Q HA -0.096 4.250 4.340 0.010 0.000 0.202 117 Q C 1.897 177.890 176.000 -0.012 0.000 0.977 117 Q CA 1.692 57.488 55.803 -0.011 0.000 0.850 117 Q CB 0.093 28.822 28.738 -0.015 0.000 0.901 117 Q HN 0.535 nan 8.270 nan 0.000 0.429 118 V N -2.802 117.108 119.914 -0.006 0.000 3.174 118 V HA 0.028 4.155 4.120 0.010 0.000 0.254 118 V C 1.557 177.644 176.094 -0.012 0.000 1.120 118 V CA 0.806 63.098 62.300 -0.014 0.000 1.114 118 V CB 0.425 32.240 31.823 -0.013 0.000 0.756 118 V HN 0.226 nan 8.190 nan 0.000 0.467 119 V N -2.146 117.771 119.914 0.004 0.000 3.330 119 V HA 0.683 4.810 4.120 0.010 0.000 0.309 119 V C 1.170 177.287 176.094 0.038 0.000 1.481 119 V CA 0.107 62.414 62.300 0.013 0.000 1.068 119 V CB -0.727 31.106 31.823 0.017 0.000 0.935 119 V HN 0.448 nan 8.190 nan 0.000 0.453 120 G N -0.063 108.756 108.800 0.032 0.000 2.716 120 G HA2 0.254 4.220 3.960 0.010 0.000 0.251 120 G HA3 0.254 4.220 3.960 0.010 0.000 0.251 120 G C 0.566 175.451 174.900 -0.024 0.000 1.224 120 G CA 0.317 45.441 45.100 0.041 0.000 0.891 120 G HN 0.198 nan 8.290 nan 0.000 0.561 121 M N 0.879 120.377 119.600 -0.171 0.000 2.089 121 M HA -0.057 4.430 4.480 0.010 0.000 0.257 121 M C -0.173 176.063 176.300 -0.106 0.000 1.071 121 M CA 2.019 57.187 55.300 -0.221 0.000 1.096 121 M CB -1.014 31.355 32.600 -0.385 0.000 1.330 121 M HN 0.347 nan 8.290 nan 0.000 0.403 122 P HA -0.134 nan 4.420 nan 0.000 0.215 122 P C 1.703 178.980 177.300 -0.039 0.000 1.153 122 P CA 1.415 64.481 63.100 -0.057 0.000 0.853 122 P CB -0.144 31.525 31.700 -0.051 0.000 0.788 123 V N -0.627 119.266 119.914 -0.035 0.000 2.358 123 V HA -0.186 3.940 4.120 0.010 0.000 0.246 123 V C 2.441 178.523 176.094 -0.021 0.000 1.047 123 V CA 1.665 63.949 62.300 -0.027 0.000 1.035 123 V CB -1.244 30.564 31.823 -0.026 0.000 0.658 123 V HN -0.035 nan 8.190 nan 0.000 0.452 124 V N 0.311 120.216 119.914 -0.014 0.000 2.287 124 V HA -0.271 3.855 4.120 0.010 0.000 0.248 124 V C 2.311 178.405 176.094 0.000 0.000 1.053 124 V CA 2.224 64.524 62.300 0.000 0.000 1.027 124 V CB -0.765 31.070 31.823 0.020 0.000 0.646 124 V HN 0.536 nan 8.190 nan 0.000 0.447 125 D N -0.050 120.344 120.400 -0.011 0.000 2.117 125 D HA -0.193 4.453 4.640 0.010 0.000 0.197 125 D C 2.168 178.467 176.300 -0.003 0.000 0.987 125 D CA 1.513 55.510 54.000 -0.006 0.000 0.829 125 D CB -0.222 40.568 40.800 -0.018 0.000 0.961 125 D HN 0.463 nan 8.370 nan 0.000 0.460 126 K N 0.363 120.757 120.400 -0.010 0.000 2.211 126 K HA -0.020 4.307 4.320 0.010 0.000 0.203 126 K C 1.861 178.458 176.600 -0.005 0.000 1.050 126 K CA 0.585 56.866 56.287 -0.009 0.000 0.945 126 K CB 0.055 32.545 32.500 -0.017 0.000 0.732 126 K HN 0.123 nan 8.250 nan 0.000 0.451 127 L N 0.354 121.574 121.223 -0.005 0.000 2.567 127 L HA 0.054 4.400 4.340 0.010 0.000 0.225 127 L C 2.156 179.036 176.870 0.016 0.000 1.119 127 L CA 0.154 54.992 54.840 -0.003 0.000 0.871 127 L CB -0.163 41.886 42.059 -0.017 0.000 1.036 127 L HN 0.323 nan 8.230 nan 0.000 0.459 128 E N 1.292 121.508 120.200 0.026 0.000 2.065 128 E HA -0.299 4.057 4.350 0.010 0.000 0.201 128 E C 1.696 178.331 176.600 0.058 0.000 1.016 128 E CA 2.096 58.525 56.400 0.048 0.000 0.818 128 E CB 0.113 29.841 29.700 0.046 0.000 0.749 128 E HN 0.428 nan 8.360 nan 0.000 0.453 129 N N -0.106 118.619 118.700 0.043 0.000 2.104 129 N HA -0.157 4.589 4.740 0.010 0.000 0.190 129 N C 1.768 177.310 175.510 0.053 0.000 1.024 129 N CA 1.419 54.496 53.050 0.045 0.000 0.853 129 N CB -0.089 38.416 38.487 0.030 0.000 1.008 129 N HN 0.063 nan 8.380 nan 0.000 0.424 130 R N 0.146 120.672 120.500 0.043 0.000 2.092 130 R HA 0.145 4.491 4.340 0.010 0.000 0.231 130 R C 1.981 178.326 176.300 0.074 0.000 1.119 130 R CA 0.655 56.781 56.100 0.045 0.000 0.970 130 R CB -0.296 30.017 30.300 0.020 0.000 0.864 130 R HN 0.283 nan 8.270 nan 0.000 0.440 131 I N 0.371 120.991 120.570 0.083 0.000 2.226 131 I HA -0.292 3.884 4.170 0.010 0.000 0.245 131 I C 2.580 178.850 176.117 0.255 0.000 1.100 131 I CA 1.141 62.527 61.300 0.144 0.000 1.374 131 I CB -0.328 37.743 38.000 0.118 0.000 1.057 131 I HN 0.269 nan 8.210 nan 0.000 0.413 132 Q N 1.383 121.290 119.800 0.178 0.000 2.084 132 Q HA -0.235 4.111 4.340 0.010 0.000 0.202 132 Q C 1.910 177.992 176.000 0.136 0.000 0.978 132 Q CA 1.763 57.661 55.803 0.159 0.000 0.844 132 Q CB -0.023 28.779 28.738 0.106 0.000 0.898 132 Q HN 0.575 nan 8.270 nan 0.000 0.426 133 E N 0.148 120.415 120.200 0.112 0.000 2.077 133 E HA -0.150 4.206 4.350 0.010 0.000 0.193 133 E C 2.293 178.960 176.600 0.111 0.000 0.989 133 E CA 1.028 57.481 56.400 0.089 0.000 0.800 133 E CB -0.100 29.639 29.700 0.065 0.000 0.746 133 E HN 0.326 nan 8.360 nan 0.000 0.452 134 L N 0.657 121.975 121.223 0.158 0.000 2.046 134 L HA -0.191 4.155 4.340 0.010 0.000 0.208 134 L C 2.615 179.613 176.870 0.214 0.000 1.077 134 L CA 1.035 55.991 54.840 0.193 0.000 0.747 134 L CB -0.500 41.704 42.059 0.242 0.000 0.896 134 L HN 0.142 nan 8.230 nan 0.000 0.432 135 A N -0.637 122.337 122.820 0.256 0.000 1.858 135 A HA -0.238 4.088 4.320 0.010 0.000 0.216 135 A C 2.414 180.072 177.584 0.124 0.000 1.190 135 A CA 1.925 54.021 52.037 0.098 0.000 0.617 135 A CB -1.253 17.777 19.000 0.051 0.000 0.827 135 A HN 0.539 nan 8.150 nan 0.000 0.443 136 C N -1.006 118.347 119.300 0.089 0.000 2.413 136 C HA -0.070 4.396 4.460 0.010 0.000 0.277 136 C C 3.297 178.309 174.990 0.037 0.000 1.265 136 C CA 1.366 60.408 59.018 0.041 0.000 1.752 136 C CB -1.270 26.489 27.740 0.032 0.000 1.998 136 C HN 0.694 nan 8.230 nan 0.000 0.489 137 S N 0.217 115.952 115.700 0.059 0.000 2.356 137 S HA -0.086 4.391 4.470 0.010 0.000 0.223 137 S C 1.759 176.392 174.600 0.055 0.000 1.032 137 S CA 1.341 59.571 58.200 0.050 0.000 1.005 137 S CB -0.249 62.984 63.200 0.056 0.000 0.867 137 S HN 0.612 nan 8.310 nan 0.000 0.449 138 L N 0.755 122.029 121.223 0.085 0.000 2.027 138 L HA -0.023 4.324 4.340 0.010 0.000 0.206 138 L C 2.375 179.327 176.870 0.138 0.000 1.074 138 L CA 1.232 56.141 54.840 0.114 0.000 0.745 138 L CB -0.452 41.665 42.059 0.096 0.000 0.898 138 L HN 0.364 nan 8.230 nan 0.000 0.433 139 I N -0.481 120.156 120.570 0.111 0.000 2.226 139 I HA -0.261 3.915 4.170 0.010 0.000 0.245 139 I C 2.541 178.557 176.117 -0.169 0.000 1.100 139 I CA 1.037 62.268 61.300 -0.114 0.000 1.374 139 I CB -0.234 37.616 38.000 -0.250 0.000 1.057 139 I HN 0.238 nan 8.210 nan 0.000 0.413 140 E N 1.212 121.358 120.200 -0.089 0.000 2.153 140 E HA -0.199 4.157 4.350 0.010 0.000 0.194 140 E C 2.229 178.816 176.600 -0.021 0.000 0.988 140 E CA 1.687 58.045 56.400 -0.070 0.000 0.811 140 E CB -0.146 29.531 29.700 -0.038 0.000 0.746 140 E HN 0.507 nan 8.360 nan 0.000 0.466 141 S N -0.670 115.037 115.700 0.011 0.000 2.428 141 S HA -0.074 4.402 4.470 0.010 0.000 0.230 141 S C 1.978 176.617 174.600 0.066 0.000 1.014 141 S CA 0.894 59.117 58.200 0.038 0.000 0.957 141 S CB -0.335 62.894 63.200 0.047 0.000 0.784 141 S HN 0.314 nan 8.310 nan 0.000 0.499 142 L N 0.627 121.897 121.223 0.079 0.000 2.202 142 L HA 0.198 4.544 4.340 0.010 0.000 0.205 142 L C 2.974 180.020 176.870 0.293 0.000 1.083 142 L CA 0.674 55.626 54.840 0.186 0.000 0.790 142 L CB -0.528 41.669 42.059 0.231 0.000 0.942 142 L HN 0.270 nan 8.230 nan 0.000 0.452 143 R N 0.993 121.549 120.500 0.094 0.000 2.159 143 R HA -0.217 4.129 4.340 0.010 0.000 0.249 143 R C -0.565 175.932 176.300 0.329 0.000 1.136 143 R CA 2.535 58.703 56.100 0.113 0.000 0.951 143 R CB -1.364 28.869 30.300 -0.111 0.000 0.876 143 R HN 0.253 nan 8.270 nan 0.000 0.440 144 P HA -0.103 nan 4.420 nan 0.000 0.230 144 P C 0.416 177.764 177.300 0.079 0.000 1.158 144 P CA 1.273 64.444 63.100 0.117 0.000 0.769 144 P CB -0.019 31.716 31.700 0.059 0.000 0.807 145 Q N -0.666 119.185 119.800 0.085 0.000 2.311 145 Q HA 0.104 4.450 4.340 0.010 0.000 0.203 145 Q C 1.610 177.445 176.000 -0.275 0.000 0.954 145 Q CA 0.849 56.624 55.803 -0.048 0.000 0.885 145 Q CB -0.456 28.276 28.738 -0.011 0.000 0.963 145 Q HN 0.262 nan 8.270 nan 0.000 0.471 146 G N 1.421 109.901 108.800 -0.533 0.000 2.168 146 G HA2 -0.328 3.638 3.960 0.010 0.000 0.263 146 G HA3 -0.328 3.638 3.960 0.010 0.000 0.263 146 G C -0.046 173.885 174.900 -1.616 0.000 0.977 146 G CA 0.848 45.191 45.100 -1.262 0.000 0.659 146 G HN 0.470 nan 8.290 nan 0.000 0.533 147 Q N -1.984 116.935 119.800 -1.468 0.000 2.702 147 Q HA 0.627 4.973 4.340 0.010 0.000 0.289 147 Q C -0.421 175.386 176.000 -0.322 0.000 0.923 147 Q CA -0.741 54.542 55.803 -0.866 0.000 0.787 147 Q CB 1.495 30.002 28.738 -0.385 0.000 1.476 147 Q HN 1.628 nan 8.270 nan 0.000 0.402 148 C N -0.880 118.434 119.300 0.023 0.000 3.224 148 C HA 0.570 5.036 4.460 0.010 0.000 0.348 148 C C -1.705 173.414 174.990 0.215 0.000 1.242 148 C CA -0.838 58.305 59.018 0.208 0.000 1.180 148 C CB 0.619 28.636 27.740 0.461 0.000 1.458 148 C HN 1.035 nan 8.230 nan 0.000 0.485 149 N N 1.234 120.034 118.700 0.167 0.000 2.767 149 N HA 0.358 5.104 4.740 0.010 0.000 0.238 149 N C 0.456 176.067 175.510 0.167 0.000 1.083 149 N CA -0.528 52.608 53.050 0.144 0.000 0.964 149 N CB 0.438 38.975 38.487 0.083 0.000 1.252 149 N HN 0.624 nan 8.380 nan 0.000 0.512 150 F N 1.990 121.993 119.950 0.090 0.000 2.085 150 F HA -0.344 4.184 4.527 0.001 0.000 0.299 150 F C 2.031 177.866 175.800 0.057 0.000 1.096 150 F CA 1.827 59.862 58.000 0.058 0.000 1.227 150 F CB -0.275 38.678 39.000 -0.078 0.000 0.983 150 F HN 0.325 nan 8.300 nan 0.000 0.482 151 T N -0.268 114.295 114.554 0.015 0.000 2.708 151 T HA -0.212 4.145 4.350 0.010 0.000 0.266 151 T C 1.736 176.368 174.700 -0.113 0.000 1.037 151 T CA 1.873 63.929 62.100 -0.073 0.000 1.146 151 T CB -0.358 68.515 68.868 0.007 0.000 0.865 151 T HN 0.435 nan 8.240 nan 0.000 0.435 152 E N 0.564 120.734 120.200 -0.049 0.000 2.158 152 E HA -0.072 4.284 4.350 0.010 0.000 0.191 152 E C 1.653 178.229 176.600 -0.040 0.000 0.982 152 E CA 0.826 57.206 56.400 -0.033 0.000 0.823 152 E CB 0.042 29.744 29.700 0.004 0.000 0.766 152 E HN 0.429 nan 8.360 nan 0.000 0.468 153 D N -1.032 119.349 120.400 -0.030 0.000 2.305 153 D HA -0.041 4.605 4.640 0.010 0.000 0.206 153 D C 0.941 177.246 176.300 0.009 0.000 0.974 153 D CA 0.767 54.778 54.000 0.019 0.000 0.871 153 D CB 0.299 41.164 40.800 0.108 0.000 0.947 153 D HN 0.203 nan 8.370 nan 0.000 0.516 154 Y N 0.130 120.248 120.300 -0.304 0.000 3.087 154 Y HA 0.348 4.901 4.550 0.005 0.000 0.227 154 Y C 2.085 177.761 175.900 -0.373 0.000 1.015 154 Y CA 0.604 58.495 58.100 -0.348 0.000 1.399 154 Y CB -0.162 38.024 38.460 -0.457 0.000 1.483 154 Y HN -0.143 nan 8.280 nan 0.000 0.420 155 A N 0.931 123.455 122.820 -0.494 0.000 1.917 155 A HA -0.226 4.101 4.320 0.010 0.000 0.219 155 A C 1.831 179.358 177.584 -0.096 0.000 1.182 155 A CA 2.430 54.329 52.037 -0.229 0.000 0.633 155 A CB -0.637 18.226 19.000 -0.229 0.000 0.819 155 A HN 0.693 nan 8.150 nan 0.000 0.448 156 E N -0.989 119.139 120.200 -0.120 0.000 2.060 156 E HA -0.071 4.285 4.350 0.010 0.000 0.189 156 E C -0.564 176.000 176.600 -0.059 0.000 0.974 156 E CA 0.881 57.242 56.400 -0.064 0.000 0.808 156 E CB -0.634 29.035 29.700 -0.053 0.000 0.768 156 E HN 0.461 nan 8.360 nan 0.000 0.453 157 P HA -0.146 nan 4.420 nan 0.000 0.218 157 P C 1.048 178.327 177.300 -0.035 0.000 1.149 157 P CA 0.828 63.892 63.100 -0.060 0.000 0.817 157 P CB 0.000 31.656 31.700 -0.073 0.000 0.785 158 F N 1.533 121.296 119.950 -0.311 0.000 2.046 158 F HA -0.122 4.408 4.527 0.004 0.000 0.297 158 F C -0.895 174.835 175.800 -0.117 0.000 1.123 158 F CA 1.680 59.500 58.000 -0.300 0.000 1.199 158 F CB -1.911 36.777 39.000 -0.521 0.000 0.972 158 F HN 0.010 nan 8.300 nan 0.000 0.474 159 P HA -0.155 nan 4.420 nan 0.000 0.216 159 P C 2.023 179.269 177.300 -0.089 0.000 1.153 159 P CA 1.454 64.449 63.100 -0.175 0.000 0.848 159 P CB -0.109 31.561 31.700 -0.050 0.000 0.787 160 I N -0.444 120.097 120.570 -0.050 0.000 2.315 160 I HA -0.157 4.020 4.170 0.010 0.000 0.248 160 I C 2.110 178.248 176.117 0.036 0.000 1.117 160 I CA 1.439 62.737 61.300 -0.003 0.000 1.404 160 I CB -0.391 37.594 38.000 -0.026 0.000 1.071 160 I HN -0.234 nan 8.210 nan 0.000 0.419 161 R N -0.075 120.417 120.500 -0.013 0.000 2.115 161 R HA -0.014 4.332 4.340 0.010 0.000 0.230 161 R C 2.289 178.569 176.300 -0.034 0.000 1.111 161 R CA 1.450 57.546 56.100 -0.006 0.000 0.976 161 R CB -0.343 29.957 30.300 -0.001 0.000 0.870 161 R HN 0.382 nan 8.270 nan 0.000 0.445 162 I N -0.054 120.451 120.570 -0.108 0.000 2.315 162 I HA -0.251 3.925 4.170 0.010 0.000 0.248 162 I C 2.047 178.140 176.117 -0.041 0.000 1.117 162 I CA 1.006 62.222 61.300 -0.139 0.000 1.404 162 I CB -0.154 37.668 38.000 -0.298 0.000 1.071 162 I HN 0.076 nan 8.210 nan 0.000 0.419 163 F N 1.442 121.327 119.950 -0.108 0.000 2.146 163 F HA -0.246 4.288 4.527 0.013 0.000 0.298 163 F C 2.473 178.249 175.800 -0.039 0.000 1.096 163 F CA 1.539 59.498 58.000 -0.069 0.000 1.275 163 F CB -0.092 38.870 39.000 -0.063 0.000 1.008 163 F HN -0.070 nan 8.300 nan 0.000 0.480 164 M N -0.164 119.452 119.600 0.027 0.000 2.149 164 M HA -0.159 4.327 4.480 0.010 0.000 0.261 164 M C 2.254 178.481 176.300 -0.121 0.000 1.064 164 M CA 1.309 56.589 55.300 -0.035 0.000 1.102 164 M CB -1.773 30.856 32.600 0.048 0.000 1.369 164 M HN 0.376 nan 8.290 nan 0.000 0.408 165 L N 0.596 121.757 121.223 -0.103 0.000 2.027 165 L HA -0.115 4.231 4.340 0.010 0.000 0.206 165 L C 2.270 179.051 176.870 -0.147 0.000 1.074 165 L CA 1.563 56.345 54.840 -0.097 0.000 0.745 165 L CB -1.083 40.934 42.059 -0.070 0.000 0.898 165 L HN 0.237 nan 8.230 nan 0.000 0.433 166 L N 0.221 121.320 121.223 -0.208 0.000 2.046 166 L HA -0.009 4.338 4.340 0.010 0.000 0.208 166 L C 2.239 178.920 176.870 -0.316 0.000 1.077 166 L CA 2.068 56.766 54.840 -0.237 0.000 0.747 166 L CB -0.888 41.027 42.059 -0.240 0.000 0.896 166 L HN 0.301 nan 8.230 nan 0.000 0.432 167 A N -1.057 121.451 122.820 -0.520 0.000 2.251 167 A HA 0.398 4.724 4.320 0.010 0.000 0.209 167 A C 1.525 178.967 177.584 -0.237 0.000 1.187 167 A CA 0.452 52.203 52.037 -0.477 0.000 0.823 167 A CB -0.998 17.481 19.000 -0.869 0.000 0.846 167 A HN 0.818 nan 8.150 nan 0.000 0.486 168 G N -0.382 108.312 108.800 -0.178 0.000 2.295 168 G HA2 -0.213 3.754 3.960 0.010 0.000 0.287 168 G HA3 -0.213 3.754 3.960 0.010 0.000 0.287 168 G C -0.139 174.728 174.900 -0.056 0.000 1.055 168 G CA 0.587 45.630 45.100 -0.095 0.000 0.922 168 G HN 0.491 nan 8.290 nan 0.000 0.503 169 L N 0.528 121.727 121.223 -0.041 0.000 2.334 169 L HA 0.589 4.935 4.340 0.010 0.000 0.273 169 L C -1.524 175.375 176.870 0.048 0.000 1.013 169 L CA -2.498 52.365 54.840 0.039 0.000 0.816 169 L CB 1.898 44.034 42.059 0.128 0.000 1.278 169 L HN -0.009 nan 8.230 nan 0.000 0.431 170 P HA 0.019 nan 4.420 nan 0.000 0.275 170 P C 0.106 177.448 177.300 0.069 0.000 1.227 170 P CA -0.214 62.920 63.100 0.058 0.000 0.781 170 P CB 1.169 32.905 31.700 0.059 0.000 0.906 171 E N 2.371 122.600 120.200 0.049 0.000 2.171 171 E HA -0.227 4.129 4.350 0.010 0.000 0.197 171 E C 1.241 177.872 176.600 0.051 0.000 0.997 171 E CA 1.178 57.605 56.400 0.046 0.000 0.810 171 E CB 0.146 29.866 29.700 0.033 0.000 0.738 171 E HN 0.427 nan 8.360 nan 0.000 0.467 172 E N 0.562 120.794 120.200 0.054 0.000 2.333 172 E HA -0.194 4.163 4.350 0.010 0.000 0.198 172 E C 0.953 177.598 176.600 0.074 0.000 1.007 172 E CA 0.855 57.287 56.400 0.054 0.000 0.845 172 E CB -0.204 29.524 29.700 0.047 0.000 0.766 172 E HN 0.342 nan 8.360 nan 0.000 0.507 173 D N 0.619 121.080 120.400 0.101 0.000 2.349 173 D HA 0.119 4.765 4.640 0.010 0.000 0.215 173 D C 1.919 178.258 176.300 0.066 0.000 1.016 173 D CA 0.023 54.101 54.000 0.131 0.000 0.870 173 D CB -0.049 40.889 40.800 0.231 0.000 0.917 173 D HN 0.237 nan 8.370 nan 0.000 0.524 174 I N 1.410 122.011 120.570 0.051 0.000 2.163 174 I HA -0.214 3.962 4.170 0.010 0.000 0.243 174 I C -0.571 175.558 176.117 0.020 0.000 1.085 174 I CA 1.226 62.539 61.300 0.022 0.000 1.347 174 I CB -1.351 36.665 38.000 0.026 0.000 1.044 174 I HN -0.008 nan 8.210 nan 0.000 0.408 175 P HA -0.227 nan 4.420 nan 0.000 0.215 175 P C 1.497 178.857 177.300 0.099 0.000 1.157 175 P CA 1.698 64.832 63.100 0.057 0.000 0.874 175 P CB -0.062 31.664 31.700 0.043 0.000 0.790 176 H N -0.921 118.139 119.070 -0.015 0.000 2.307 176 H HA -0.058 4.506 4.556 0.013 0.000 0.303 176 H C 1.792 177.099 175.328 -0.034 0.000 1.073 176 H CA 1.248 57.288 56.048 -0.014 0.000 1.338 176 H CB -1.059 28.680 29.762 -0.037 0.000 1.389 176 H HN -0.133 nan 8.280 nan 0.000 0.503 177 L N 0.662 121.711 121.223 -0.290 0.000 2.046 177 L HA -0.086 4.260 4.340 0.010 0.000 0.208 177 L C 2.275 178.990 176.870 -0.258 0.000 1.077 177 L CA 1.972 56.553 54.840 -0.431 0.000 0.747 177 L CB -0.706 41.116 42.059 -0.395 0.000 0.896 177 L HN 0.179 nan 8.230 nan 0.000 0.432 178 K N -1.556 118.768 120.400 -0.127 0.000 2.148 178 K HA -0.252 4.074 4.320 0.010 0.000 0.204 178 K C 2.167 178.735 176.600 -0.054 0.000 1.050 178 K CA 1.621 57.859 56.287 -0.082 0.000 0.942 178 K CB -0.691 31.791 32.500 -0.031 0.000 0.724 178 K HN 0.450 nan 8.250 nan 0.000 0.446 179 Y N 0.631 120.858 120.300 -0.121 0.000 2.181 179 Y HA -0.125 4.433 4.550 0.014 0.000 0.288 179 Y C 1.483 177.308 175.900 -0.125 0.000 1.146 179 Y CA 1.727 59.775 58.100 -0.088 0.000 1.164 179 Y CB -0.139 38.297 38.460 -0.039 0.000 0.982 179 Y HN 0.003 nan 8.280 nan 0.000 0.515 180 L N -0.213 120.851 121.223 -0.265 0.000 2.056 180 L HA -0.201 4.145 4.340 0.010 0.000 0.207 180 L C 2.637 179.313 176.870 -0.322 0.000 1.078 180 L CA 1.966 56.589 54.840 -0.361 0.000 0.749 180 L CB -1.242 40.612 42.059 -0.343 0.000 0.901 180 L HN 0.396 nan 8.230 nan 0.000 0.433 181 T N -4.120 110.281 114.554 -0.254 0.000 2.821 181 T HA -0.164 4.192 4.350 0.010 0.000 0.267 181 T C 1.501 176.114 174.700 -0.145 0.000 1.046 181 T CA 1.232 63.222 62.100 -0.183 0.000 1.139 181 T CB -0.313 68.454 68.868 -0.169 0.000 0.871 181 T HN 0.177 nan 8.240 nan 0.000 0.454 182 D N 0.983 121.279 120.400 -0.173 0.000 2.144 182 D HA -0.047 4.599 4.640 0.010 0.000 0.200 182 D C 2.465 178.659 176.300 -0.177 0.000 0.978 182 D CA 0.740 54.657 54.000 -0.140 0.000 0.833 182 D CB -0.230 40.496 40.800 -0.123 0.000 0.961 182 D HN 0.343 nan 8.370 nan 0.000 0.470 183 Q N -0.320 119.290 119.800 -0.317 0.000 2.170 183 Q HA -0.027 4.319 4.340 0.010 0.000 0.203 183 Q C 2.205 178.117 176.000 -0.146 0.000 0.976 183 Q CA 0.728 56.348 55.803 -0.305 0.000 0.858 183 Q CB -0.091 28.357 28.738 -0.484 0.000 0.907 183 Q HN 0.440 nan 8.270 nan 0.000 0.433 184 M N -0.442 119.084 119.600 -0.124 0.000 2.134 184 M HA -0.089 4.397 4.480 0.010 0.000 0.262 184 M C 2.110 178.530 176.300 0.201 0.000 1.076 184 M CA 1.876 57.190 55.300 0.024 0.000 1.143 184 M CB -0.190 32.358 32.600 -0.086 0.000 1.346 184 M HN 0.181 nan 8.290 nan 0.000 0.421 185 T N -2.304 112.316 114.554 0.110 0.000 3.022 185 T HA 0.199 4.555 4.350 0.010 0.000 0.250 185 T C 0.882 175.621 174.700 0.065 0.000 1.060 185 T CA -0.117 62.055 62.100 0.120 0.000 1.013 185 T CB 0.100 69.043 68.868 0.125 0.000 0.982 185 T HN 0.271 nan 8.240 nan 0.000 0.508 186 R N 2.068 122.582 120.500 0.023 0.000 2.638 186 R HA 0.302 4.648 4.340 0.010 0.000 0.269 186 R C -2.900 173.391 176.300 -0.014 0.000 1.393 186 R CA -1.486 54.620 56.100 0.009 0.000 1.531 186 R CB 0.913 31.213 30.300 0.000 0.000 1.327 186 R HN 0.335 nan 8.270 nan 0.000 0.709 187 P HA -0.056 nan 4.420 nan 0.000 0.264 187 P C -0.417 176.873 177.300 -0.016 0.000 1.183 187 P CA 0.461 63.548 63.100 -0.022 0.000 0.763 187 P CB 0.872 32.572 31.700 0.001 0.000 0.807 188 D N 1.149 121.536 120.400 -0.021 0.000 2.469 188 D HA 0.144 4.790 4.640 0.010 0.000 0.215 188 D C 1.287 177.591 176.300 0.006 0.000 1.154 188 D CA 0.077 54.076 54.000 -0.001 0.000 0.832 188 D CB -0.175 40.632 40.800 0.011 0.000 1.008 188 D HN 0.598 nan 8.370 nan 0.000 0.506 189 G N 0.090 108.890 108.800 -0.000 0.000 2.213 189 G HA2 -0.353 3.613 3.960 0.010 0.000 0.236 189 G HA3 -0.353 3.613 3.960 0.010 0.000 0.236 189 G C 1.360 176.268 174.900 0.014 0.000 0.991 189 G CA 0.411 45.515 45.100 0.006 0.000 0.629 189 G HN 0.310 nan 8.290 nan 0.000 0.517 190 S N -0.009 115.705 115.700 0.023 0.000 2.348 190 S HA 0.210 4.686 4.470 0.010 0.000 0.221 190 S C 1.192 175.814 174.600 0.036 0.000 1.033 190 S CA 1.586 59.816 58.200 0.049 0.000 1.010 190 S CB -0.104 63.163 63.200 0.110 0.000 0.891 190 S HN 0.629 nan 8.310 nan 0.000 0.442 191 M N 0.532 120.135 119.600 0.005 0.000 2.644 191 M HA 0.325 4.811 4.480 0.010 0.000 0.304 191 M C -0.070 176.218 176.300 -0.020 0.000 1.215 191 M CA -0.657 54.637 55.300 -0.009 0.000 0.871 191 M CB 2.138 34.718 32.600 -0.033 0.000 1.740 191 M HN 0.082 nan 8.290 nan 0.000 0.464 192 T N -1.821 112.725 114.554 -0.013 0.000 2.816 192 T HA 0.285 4.641 4.350 0.010 0.000 0.282 192 T C 0.639 175.344 174.700 0.010 0.000 0.993 192 T CA -0.483 61.624 62.100 0.012 0.000 0.994 192 T CB 0.756 69.635 68.868 0.017 0.000 1.025 192 T HN 0.589 nan 8.240 nan 0.000 0.529 193 F N 1.360 121.254 119.950 -0.094 0.000 2.134 193 F HA 0.038 4.568 4.527 0.005 0.000 0.299 193 F C 2.567 178.284 175.800 -0.138 0.000 1.097 193 F CA 1.793 59.721 58.000 -0.121 0.000 1.264 193 F CB -0.966 37.958 39.000 -0.125 0.000 1.001 193 F HN 0.733 nan 8.300 nan 0.000 0.479 194 A N 0.095 122.905 122.820 -0.017 0.000 1.902 194 A HA -0.213 4.113 4.320 0.010 0.000 0.217 194 A C 2.111 179.587 177.584 -0.180 0.000 1.181 194 A CA 1.950 53.922 52.037 -0.109 0.000 0.623 194 A CB -0.890 18.110 19.000 -0.001 0.000 0.818 194 A HN 0.577 nan 8.150 nan 0.000 0.443 195 E N -0.306 119.820 120.200 -0.123 0.000 2.072 195 E HA -0.078 4.278 4.350 0.010 0.000 0.191 195 E C 2.327 178.833 176.600 -0.158 0.000 0.985 195 E CA 0.921 57.260 56.400 -0.102 0.000 0.801 195 E CB -0.293 29.378 29.700 -0.049 0.000 0.750 195 E HN 0.615 nan 8.360 nan 0.000 0.452 196 A N 1.745 124.427 122.820 -0.230 0.000 1.902 196 A HA -0.224 4.102 4.320 0.010 0.000 0.217 196 A C 2.071 179.421 177.584 -0.390 0.000 1.181 196 A CA 1.551 53.418 52.037 -0.283 0.000 0.623 196 A CB -0.358 18.447 19.000 -0.324 0.000 0.818 196 A HN 0.061 nan 8.150 nan 0.000 0.443 197 K N -0.210 119.844 120.400 -0.577 0.000 2.026 197 K HA -0.213 4.114 4.320 0.010 0.000 0.208 197 K C 2.096 178.339 176.600 -0.596 0.000 1.048 197 K CA 1.700 57.549 56.287 -0.730 0.000 0.929 197 K CB -0.203 31.757 32.500 -0.900 0.000 0.713 197 K HN 0.626 nan 8.250 nan 0.000 0.439 198 E N -0.080 119.923 120.200 -0.329 0.000 2.085 198 E HA -0.208 4.148 4.350 0.010 0.000 0.194 198 E C 1.737 178.308 176.600 -0.047 0.000 0.994 198 E CA 1.135 57.464 56.400 -0.118 0.000 0.801 198 E CB -0.135 29.537 29.700 -0.046 0.000 0.743 198 E HN 0.429 nan 8.360 nan 0.000 0.453 199 A N 0.981 123.757 122.820 -0.073 0.000 1.933 199 A HA -0.149 4.177 4.320 0.010 0.000 0.218 199 A C 2.120 179.719 177.584 0.024 0.000 1.175 199 A CA 1.241 53.287 52.037 0.015 0.000 0.628 199 A CB -0.585 18.430 19.000 0.024 0.000 0.814 199 A HN 0.397 nan 8.150 nan 0.000 0.444 200 L N -1.154 120.003 121.223 -0.111 0.000 2.046 200 L HA -0.124 4.222 4.340 0.010 0.000 0.208 200 L C 2.263 179.226 176.870 0.155 0.000 1.077 200 L CA 1.850 56.644 54.840 -0.076 0.000 0.747 200 L CB -0.850 41.067 42.059 -0.237 0.000 0.896 200 L HN 0.537 nan 8.230 nan 0.000 0.432 201 Y N -0.731 119.602 120.300 0.055 0.000 2.293 201 Y HA -0.211 4.344 4.550 0.009 0.000 0.291 201 Y C 2.216 178.164 175.900 0.080 0.000 1.137 201 Y CA 0.339 58.479 58.100 0.066 0.000 1.202 201 Y CB -0.133 38.346 38.460 0.032 0.000 0.990 201 Y HN 0.276 nan 8.280 nan 0.000 0.537 202 D N -0.513 120.032 120.400 0.241 0.000 2.219 202 D HA -0.190 4.456 4.640 0.010 0.000 0.205 202 D C 1.611 178.028 176.300 0.196 0.000 0.970 202 D CA 1.112 55.219 54.000 0.178 0.000 0.851 202 D CB -0.354 40.536 40.800 0.150 0.000 0.943 202 D HN 0.430 nan 8.370 nan 0.000 0.488 203 Y N 1.000 121.374 120.300 0.123 0.000 2.243 203 Y HA -0.026 4.531 4.550 0.011 0.000 0.293 203 Y C 2.106 178.070 175.900 0.107 0.000 1.124 203 Y CA 1.075 59.248 58.100 0.123 0.000 1.159 203 Y CB -0.179 38.354 38.460 0.121 0.000 1.008 203 Y HN -0.142 nan 8.280 nan 0.000 0.527 204 L N -0.290 121.059 121.223 0.209 0.000 2.044 204 L HA -0.182 4.164 4.340 0.010 0.000 0.205 204 L C 2.385 179.261 176.870 0.009 0.000 1.075 204 L CA 1.234 56.138 54.840 0.106 0.000 0.747 204 L CB -0.635 41.563 42.059 0.231 0.000 0.903 204 L HN 0.258 nan 8.230 nan 0.000 0.435 205 I N 0.164 120.755 120.570 0.035 0.000 2.113 205 I HA -0.289 3.887 4.170 0.010 0.000 0.242 205 I C -0.282 175.818 176.117 -0.029 0.000 1.057 205 I CA 1.921 63.220 61.300 -0.002 0.000 1.314 205 I CB -1.589 36.418 38.000 0.012 0.000 1.022 205 I HN 0.217 nan 8.210 nan 0.000 0.408 206 P HA -0.149 nan 4.420 nan 0.000 0.215 206 P C 1.817 179.072 177.300 -0.075 0.000 1.153 206 P CA 1.585 64.651 63.100 -0.057 0.000 0.853 206 P CB -0.045 31.614 31.700 -0.068 0.000 0.788 207 I N -1.629 118.872 120.570 -0.115 0.000 2.315 207 I HA -0.188 3.988 4.170 0.010 0.000 0.248 207 I C 2.234 178.314 176.117 -0.061 0.000 1.117 207 I CA 1.265 62.499 61.300 -0.110 0.000 1.404 207 I CB -0.538 37.362 38.000 -0.167 0.000 1.071 207 I HN -0.105 nan 8.210 nan 0.000 0.419 208 I N 0.617 121.160 120.570 -0.045 0.000 2.202 208 I HA -0.215 3.961 4.170 0.010 0.000 0.242 208 I C 2.568 178.670 176.117 -0.026 0.000 1.091 208 I CA 1.220 62.504 61.300 -0.026 0.000 1.368 208 I CB -0.377 37.613 38.000 -0.017 0.000 1.058 208 I HN 0.221 nan 8.210 nan 0.000 0.410 209 E N 0.547 120.730 120.200 -0.028 0.000 2.110 209 E HA -0.295 4.061 4.350 0.010 0.000 0.193 209 E C 2.016 178.602 176.600 -0.024 0.000 0.988 209 E CA 1.158 57.544 56.400 -0.023 0.000 0.804 209 E CB -0.339 29.348 29.700 -0.022 0.000 0.745 209 E HN 0.593 nan 8.360 nan 0.000 0.458 210 Q N 1.071 120.853 119.800 -0.031 0.000 2.020 210 Q HA -0.126 4.220 4.340 0.010 0.000 0.202 210 Q C 2.017 178.001 176.000 -0.027 0.000 0.982 210 Q CA 1.295 57.080 55.803 -0.030 0.000 0.838 210 Q CB 0.055 28.770 28.738 -0.038 0.000 0.899 210 Q HN 0.108 nan 8.270 nan 0.000 0.423 211 R N -0.243 120.239 120.500 -0.030 0.000 2.307 211 R HA -0.006 4.340 4.340 0.010 0.000 0.199 211 R C 2.167 178.453 176.300 -0.022 0.000 1.000 211 R CA 0.465 56.549 56.100 -0.027 0.000 1.023 211 R CB -0.050 30.231 30.300 -0.030 0.000 0.908 211 R HN 0.193 nan 8.270 nan 0.000 0.473 212 R N 0.390 120.878 120.500 -0.020 0.000 2.153 212 R HA -0.056 4.291 4.340 0.010 0.000 0.218 212 R C 1.402 177.693 176.300 -0.016 0.000 1.072 212 R CA 0.927 57.017 56.100 -0.016 0.000 0.990 212 R CB 0.355 30.646 30.300 -0.015 0.000 0.889 212 R HN 0.131 nan 8.270 nan 0.000 0.452 213 Q N 0.213 120.003 119.800 -0.017 0.000 2.200 213 Q HA 0.016 4.362 4.340 0.010 0.000 0.197 213 Q C 0.348 176.338 176.000 -0.016 0.000 0.953 213 Q CA 0.983 56.776 55.803 -0.016 0.000 0.851 213 Q CB 0.297 29.025 28.738 -0.015 0.000 0.938 213 Q HN 0.053 nan 8.270 nan 0.000 0.488 214 K N 2.121 122.510 120.400 -0.018 0.000 2.606 214 K HA 0.251 4.577 4.320 0.010 0.000 0.196 214 K C -2.518 174.070 176.600 -0.020 0.000 1.048 214 K CA -1.727 54.550 56.287 -0.018 0.000 1.017 214 K CB 1.038 33.528 32.500 -0.018 0.000 1.413 214 K HN -0.075 nan 8.250 nan 0.000 0.568 215 P HA 0.144 nan 4.420 nan 0.000 0.272 215 P C -0.186 177.100 177.300 -0.023 0.000 1.223 215 P CA -0.077 63.010 63.100 -0.022 0.000 0.784 215 P CB 1.625 33.312 31.700 -0.021 0.000 0.923 216 G N 0.126 108.910 108.800 -0.027 0.000 3.122 216 G HA2 0.479 4.445 3.960 0.010 0.000 0.180 216 G HA3 0.479 4.445 3.960 0.010 0.000 0.180 216 G C 0.404 175.286 174.900 -0.030 0.000 1.279 216 G CA -0.096 44.987 45.100 -0.028 0.000 0.987 216 G HN 0.489 nan 8.290 nan 0.000 0.589 217 T N -1.441 113.092 114.554 -0.034 0.000 3.054 217 T HA 0.193 4.549 4.350 0.010 0.000 0.255 217 T C 0.421 175.094 174.700 -0.045 0.000 1.035 217 T CA 0.371 62.450 62.100 -0.035 0.000 0.941 217 T CB -0.252 68.597 68.868 -0.031 0.000 1.026 217 T HN 0.574 nan 8.240 nan 0.000 0.533 218 D N 1.159 121.527 120.400 -0.053 0.000 2.360 218 D HA 0.306 4.953 4.640 0.010 0.000 0.242 218 D C 1.470 177.725 176.300 -0.075 0.000 1.184 218 D CA -0.048 53.907 54.000 -0.075 0.000 0.930 218 D CB 1.397 42.145 40.800 -0.086 0.000 1.161 218 D HN 0.105 nan 8.370 nan 0.000 0.447 219 A N 1.357 124.115 122.820 -0.103 0.000 1.908 219 A HA -0.167 4.159 4.320 0.010 0.000 0.218 219 A C 2.383 179.934 177.584 -0.056 0.000 1.181 219 A CA 1.209 53.195 52.037 -0.085 0.000 0.627 219 A CB -0.768 18.159 19.000 -0.121 0.000 0.818 219 A HN 0.679 nan 8.150 nan 0.000 0.445 220 I N -0.473 120.057 120.570 -0.066 0.000 2.252 220 I HA -0.211 3.965 4.170 0.010 0.000 0.245 220 I C 2.673 178.777 176.117 -0.023 0.000 1.102 220 I CA 1.379 62.662 61.300 -0.028 0.000 1.385 220 I CB -0.368 37.618 38.000 -0.024 0.000 1.064 220 I HN 0.230 nan 8.210 nan 0.000 0.414 221 S N 0.927 116.607 115.700 -0.033 0.000 2.359 221 S HA -0.114 4.362 4.470 0.010 0.000 0.224 221 S C 2.025 176.612 174.600 -0.021 0.000 1.035 221 S CA 1.161 59.344 58.200 -0.027 0.000 1.018 221 S CB -0.182 62.999 63.200 -0.032 0.000 0.876 221 S HN 0.298 nan 8.310 nan 0.000 0.448 222 I N 1.168 121.724 120.570 -0.023 0.000 2.226 222 I HA -0.108 4.068 4.170 0.010 0.000 0.245 222 I C 2.265 178.377 176.117 -0.008 0.000 1.100 222 I CA 1.126 62.415 61.300 -0.018 0.000 1.374 222 I CB -1.209 36.778 38.000 -0.021 0.000 1.057 222 I HN 0.180 nan 8.210 nan 0.000 0.413 223 V N 1.475 121.389 119.914 0.000 0.000 2.295 223 V HA -0.236 3.890 4.120 0.010 0.000 0.246 223 V C 2.848 178.953 176.094 0.018 0.000 1.049 223 V CA 1.853 64.164 62.300 0.019 0.000 1.024 223 V CB -0.994 30.848 31.823 0.032 0.000 0.648 223 V HN 0.464 nan 8.190 nan 0.000 0.447 224 A N 0.174 122.998 122.820 0.006 0.000 1.978 224 A HA -0.225 4.101 4.320 0.010 0.000 0.220 224 A C 1.734 179.316 177.584 -0.002 0.000 1.170 224 A CA 2.165 54.203 52.037 0.002 0.000 0.636 224 A CB -0.690 18.306 19.000 -0.007 0.000 0.810 224 A HN 0.711 nan 8.150 nan 0.000 0.448 225 N N -0.595 118.101 118.700 -0.007 0.000 2.279 225 N HA 0.309 5.056 4.740 0.010 0.000 0.226 225 N C 0.594 176.094 175.510 -0.016 0.000 1.126 225 N CA 0.137 53.179 53.050 -0.012 0.000 0.846 225 N CB 0.596 39.074 38.487 -0.016 0.000 1.050 225 N HN 0.426 nan 8.380 nan 0.000 0.502 226 G N -0.144 108.649 108.800 -0.013 0.000 2.572 226 G HA2 0.185 4.151 3.960 0.010 0.000 0.261 226 G HA3 0.185 4.151 3.960 0.010 0.000 0.261 226 G C -0.348 174.528 174.900 -0.041 0.000 1.197 226 G CA -0.320 44.764 45.100 -0.026 0.000 0.870 226 G HN 0.058 nan 8.290 nan 0.000 0.548 227 Q N -0.532 119.229 119.800 -0.065 0.000 2.316 227 Q HA 0.476 4.822 4.340 0.010 0.000 0.264 227 Q C -1.073 174.846 176.000 -0.135 0.000 0.987 227 Q CA -0.492 55.264 55.803 -0.079 0.000 0.852 227 Q CB 2.412 31.110 28.738 -0.067 0.000 1.287 227 Q HN 0.236 nan 8.270 nan 0.000 0.448 228 V N 3.574 123.406 119.914 -0.136 0.000 2.482 228 V HA 0.253 4.379 4.120 0.010 0.000 0.295 228 V C 0.261 176.278 176.094 -0.128 0.000 1.026 228 V CA -0.737 61.435 62.300 -0.213 0.000 0.856 228 V CB 1.450 33.114 31.823 -0.266 0.000 1.001 228 V HN 0.926 nan 8.190 nan 0.000 0.424 229 N N 3.751 122.374 118.700 -0.129 0.000 2.735 229 N HA -0.224 4.523 4.740 0.010 0.000 0.248 229 N C 1.086 176.565 175.510 -0.052 0.000 1.083 229 N CA 0.812 53.818 53.050 -0.074 0.000 0.703 229 N CB -0.564 37.896 38.487 -0.046 0.000 1.005 229 N HN 1.517 nan 8.380 nan 0.000 0.550 230 G N -0.340 108.425 108.800 -0.058 0.000 2.153 230 G HA2 -0.350 3.617 3.960 0.010 0.000 0.252 230 G HA3 -0.350 3.617 3.960 0.010 0.000 0.252 230 G C 0.091 174.970 174.900 -0.034 0.000 0.994 230 G CA 1.135 46.210 45.100 -0.042 0.000 0.698 230 G HN 0.853 nan 8.290 nan 0.000 0.521 231 R N -1.916 118.562 120.500 -0.038 0.000 2.739 231 R HA 0.740 5.086 4.340 0.010 0.000 0.271 231 R C -3.393 172.890 176.300 -0.027 0.000 1.010 231 R CA -2.359 53.726 56.100 -0.026 0.000 0.897 231 R CB 0.000 30.291 30.300 -0.015 0.000 1.236 231 R HN 0.015 nan 8.270 nan 0.000 0.466 232 P HA 0.006 nan 4.420 nan 0.000 0.265 232 P C -0.259 177.039 177.300 -0.003 0.000 1.193 232 P CA -0.102 62.990 63.100 -0.014 0.000 0.765 232 P CB 0.427 32.122 31.700 -0.009 0.000 0.823 233 I N 2.854 123.426 120.570 0.003 0.000 2.648 233 I HA 0.029 4.206 4.170 0.010 0.000 0.284 233 I C 0.772 176.911 176.117 0.036 0.000 1.153 233 I CA 0.060 61.382 61.300 0.037 0.000 1.426 233 I CB 0.598 38.632 38.000 0.058 0.000 1.381 233 I HN 0.404 nan 8.210 nan 0.000 0.571 234 T N 2.431 117.015 114.554 0.049 0.000 2.828 234 T HA 0.058 4.414 4.350 0.010 0.000 0.290 234 T C 1.123 175.827 174.700 0.008 0.000 1.019 234 T CA -0.031 62.083 62.100 0.024 0.000 1.031 234 T CB 1.568 70.451 68.868 0.024 0.000 1.001 234 T HN 0.716 nan 8.240 nan 0.000 0.531 235 S N -0.055 115.638 115.700 -0.012 0.000 2.382 235 S HA -0.178 4.298 4.470 0.010 0.000 0.228 235 S C 1.650 176.208 174.600 -0.071 0.000 1.027 235 S CA 1.897 60.076 58.200 -0.034 0.000 0.991 235 S CB -0.909 62.271 63.200 -0.033 0.000 0.823 235 S HN 0.903 nan 8.310 nan 0.000 0.469 236 D N 0.384 120.743 120.400 -0.068 0.000 2.097 236 D HA -0.103 4.543 4.640 0.010 0.000 0.197 236 D C 2.034 178.267 176.300 -0.113 0.000 0.984 236 D CA 1.605 55.537 54.000 -0.112 0.000 0.826 236 D CB -0.221 40.539 40.800 -0.067 0.000 0.973 236 D HN 0.587 nan 8.370 nan 0.000 0.460 237 E N -0.007 120.172 120.200 -0.036 0.000 2.051 237 E HA -0.153 4.204 4.350 0.010 0.000 0.192 237 E C 2.182 178.779 176.600 -0.006 0.000 0.991 237 E CA 0.989 57.385 56.400 -0.006 0.000 0.799 237 E CB -0.211 29.577 29.700 0.147 0.000 0.748 237 E HN 0.355 nan 8.360 nan 0.000 0.449 238 A N 2.436 125.263 122.820 0.012 0.000 1.883 238 A HA -0.272 4.054 4.320 0.010 0.000 0.217 238 A C 2.130 179.697 177.584 -0.029 0.000 1.186 238 A CA 2.115 54.160 52.037 0.014 0.000 0.624 238 A CB -0.576 18.431 19.000 0.011 0.000 0.822 238 A HN 0.269 nan 8.150 nan 0.000 0.444 239 K N -0.597 119.741 120.400 -0.103 0.000 2.097 239 K HA -0.097 4.229 4.320 0.010 0.000 0.205 239 K C 1.942 178.454 176.600 -0.147 0.000 1.050 239 K CA 1.353 57.545 56.287 -0.158 0.000 0.938 239 K CB -0.279 32.006 32.500 -0.358 0.000 0.718 239 K HN 0.363 nan 8.250 nan 0.000 0.442 240 R N 0.116 120.512 120.500 -0.174 0.000 2.148 240 R HA 0.099 4.445 4.340 0.010 0.000 0.227 240 R C 2.321 178.639 176.300 0.030 0.000 1.103 240 R CA 1.445 57.560 56.100 0.024 0.000 0.983 240 R CB -0.160 30.130 30.300 -0.016 0.000 0.874 240 R HN 0.304 nan 8.270 nan 0.000 0.451 241 M N -0.867 118.711 119.600 -0.037 0.000 2.216 241 M HA -0.111 4.375 4.480 0.010 0.000 0.264 241 M C 2.286 178.546 176.300 -0.067 0.000 1.080 241 M CA 1.050 56.325 55.300 -0.041 0.000 1.153 241 M CB -0.039 32.575 32.600 0.023 0.000 1.356 241 M HN 0.219 nan 8.290 nan 0.000 0.432 242 C N 0.543 119.832 119.300 -0.019 0.000 2.425 242 C HA -0.090 4.377 4.460 0.010 0.000 0.277 242 C C 2.842 177.787 174.990 -0.076 0.000 1.280 242 C CA 1.185 60.222 59.018 0.033 0.000 1.744 242 C CB -1.735 26.066 27.740 0.101 0.000 1.989 242 C HN 0.759 nan 8.230 nan 0.000 0.491 243 G N 0.105 108.793 108.800 -0.186 0.000 2.442 243 G HA2 -0.203 3.763 3.960 0.010 0.000 0.219 243 G HA3 -0.203 3.763 3.960 0.010 0.000 0.219 243 G C 1.496 175.712 174.900 -1.140 0.000 1.141 243 G CA 0.956 45.748 45.100 -0.513 0.000 0.763 243 G HN 0.480 nan 8.290 nan 0.000 0.554 244 L N 0.241 120.785 121.223 -1.130 0.000 2.179 244 L HA 0.300 4.646 4.340 0.010 0.000 0.208 244 L C 2.548 179.236 176.870 -0.303 0.000 1.096 244 L CA 0.987 55.373 54.840 -0.758 0.000 0.779 244 L CB -0.352 41.509 42.059 -0.330 0.000 0.922 244 L HN 0.169 nan 8.230 nan 0.000 0.443 245 L N -1.083 120.031 121.223 -0.182 0.000 2.191 245 L HA -0.198 4.148 4.340 0.010 0.000 0.212 245 L C 2.315 179.164 176.870 -0.036 0.000 1.103 245 L CA 0.894 55.732 54.840 -0.002 0.000 0.769 245 L CB -0.463 41.673 42.059 0.128 0.000 0.908 245 L HN 0.394 nan 8.230 nan 0.000 0.438 246 L N -1.045 119.978 121.223 -0.334 0.000 2.071 246 L HA -0.044 4.302 4.340 0.010 0.000 0.201 246 L C 2.256 178.854 176.870 -0.452 0.000 1.076 246 L CA 1.562 55.901 54.840 -0.835 0.000 0.755 246 L CB -0.426 40.960 42.059 -1.122 0.000 0.915 246 L HN -0.143 nan 8.230 nan 0.000 0.445 247 V N 0.598 120.313 119.914 -0.332 0.000 2.515 247 V HA -0.115 4.011 4.120 0.010 0.000 0.250 247 V C 2.608 178.691 176.094 -0.019 0.000 1.058 247 V CA 1.562 63.789 62.300 -0.122 0.000 1.064 247 V CB -1.560 30.294 31.823 0.052 0.000 0.675 247 V HN 0.644 nan 8.190 nan 0.000 0.461 248 G N 0.129 108.914 108.800 -0.025 0.000 2.448 248 G HA2 -0.111 3.855 3.960 0.010 0.000 0.219 248 G HA3 -0.111 3.855 3.960 0.010 0.000 0.219 248 G C 1.349 176.272 174.900 0.038 0.000 1.127 248 G CA 0.851 45.979 45.100 0.047 0.000 0.766 248 G HN 0.621 nan 8.290 nan 0.000 0.552 249 G N -0.448 108.352 108.800 0.000 0.000 3.337 249 G HA2 0.403 4.369 3.960 0.010 0.000 0.246 249 G HA3 0.403 4.369 3.960 0.010 0.000 0.246 249 G C 1.210 176.117 174.900 0.012 0.000 1.131 249 G CA -0.208 44.904 45.100 0.020 0.000 0.773 249 G HN 0.367 nan 8.290 nan 0.000 0.544 250 L N -0.549 120.673 121.223 -0.002 0.000 2.428 250 L HA 0.211 4.557 4.340 0.010 0.000 0.190 250 L C 2.071 178.963 176.870 0.037 0.000 1.255 250 L CA 0.226 55.064 54.840 -0.003 0.000 0.848 250 L CB -0.410 41.622 42.059 -0.045 0.000 1.088 250 L HN -0.092 nan 8.230 nan 0.000 0.500 251 D N 0.348 120.775 120.400 0.045 0.000 2.149 251 D HA -0.172 4.474 4.640 0.010 0.000 0.198 251 D C 2.144 178.497 176.300 0.088 0.000 0.990 251 D CA 2.013 56.050 54.000 0.061 0.000 0.839 251 D CB -0.359 40.482 40.800 0.068 0.000 0.948 251 D HN 0.443 nan 8.370 nan 0.000 0.460 252 T N -1.164 113.450 114.554 0.101 0.000 2.684 252 T HA -0.135 4.221 4.350 0.010 0.000 0.267 252 T C 2.228 177.040 174.700 0.187 0.000 1.036 252 T CA 1.319 63.496 62.100 0.128 0.000 1.148 252 T CB -0.850 68.083 68.868 0.108 0.000 0.863 252 T HN 0.005 nan 8.240 nan 0.000 0.436 253 V N 1.421 121.439 119.914 0.174 0.000 2.307 253 V HA -0.127 3.999 4.120 0.010 0.000 0.245 253 V C 2.969 179.203 176.094 0.233 0.000 1.045 253 V CA 1.333 63.774 62.300 0.235 0.000 1.024 253 V CB -0.803 31.132 31.823 0.187 0.000 0.651 253 V HN 0.378 nan 8.190 nan 0.000 0.449 254 V N 0.951 120.951 119.914 0.143 0.000 2.252 254 V HA -0.297 3.829 4.120 0.010 0.000 0.249 254 V C 2.348 178.484 176.094 0.069 0.000 1.056 254 V CA 2.466 64.822 62.300 0.093 0.000 1.022 254 V CB -0.893 30.951 31.823 0.034 0.000 0.641 254 V HN 0.576 nan 8.190 nan 0.000 0.445 255 N N -0.531 118.196 118.700 0.045 0.000 2.142 255 N HA -0.128 4.618 4.740 0.010 0.000 0.186 255 N C 1.656 177.139 175.510 -0.045 0.000 1.023 255 N CA 1.512 54.511 53.050 -0.085 0.000 0.852 255 N CB -0.530 37.935 38.487 -0.036 0.000 0.998 255 N HN 0.562 nan 8.380 nan 0.000 0.424 256 F N 1.674 121.688 119.950 0.106 0.000 2.113 256 F HA -0.017 4.512 4.527 0.003 0.000 0.297 256 F C 2.027 177.916 175.800 0.148 0.000 1.103 256 F CA 0.974 59.096 58.000 0.204 0.000 1.248 256 F CB -0.168 38.913 39.000 0.134 0.000 0.999 256 F HN -0.079 nan 8.300 nan 0.000 0.475 257 L N -0.519 120.724 121.223 0.035 0.000 2.079 257 L HA -0.247 4.099 4.340 0.010 0.000 0.210 257 L C 2.509 179.334 176.870 -0.076 0.000 1.081 257 L CA 1.444 56.301 54.840 0.028 0.000 0.752 257 L CB -0.889 41.383 42.059 0.355 0.000 0.896 257 L HN 0.125 nan 8.230 nan 0.000 0.433 258 S N -0.459 115.231 115.700 -0.016 0.000 2.368 258 S HA -0.116 4.361 4.470 0.010 0.000 0.224 258 S C 1.766 176.150 174.600 -0.359 0.000 1.029 258 S CA 1.160 59.289 58.200 -0.119 0.000 0.988 258 S CB -0.309 62.816 63.200 -0.125 0.000 0.838 258 S HN 0.209 nan 8.310 nan 0.000 0.462 259 F N 2.252 121.966 119.950 -0.394 0.000 2.134 259 F HA -0.084 4.424 4.527 -0.031 0.000 0.299 259 F C 2.778 178.049 175.800 -0.882 0.000 1.097 259 F CA 0.860 58.493 58.000 -0.611 0.000 1.264 259 F CB -1.019 37.626 39.000 -0.592 0.000 1.001 259 F HN 0.099 nan 8.300 nan 0.000 0.479 260 S N -0.411 114.909 115.700 -0.633 0.000 2.368 260 S HA -0.173 4.303 4.470 0.010 0.000 0.225 260 S C 2.101 176.495 174.600 -0.344 0.000 1.030 260 S CA 1.168 59.053 58.200 -0.524 0.000 0.999 260 S CB -0.236 62.661 63.200 -0.504 0.000 0.844 260 S HN 0.197 nan 8.310 nan 0.000 0.459 261 M N 1.185 120.489 119.600 -0.493 0.000 2.254 261 M HA 0.009 4.495 4.480 0.010 0.000 0.265 261 M C 2.193 178.294 176.300 -0.331 0.000 1.066 261 M CA 1.058 56.008 55.300 -0.583 0.000 1.123 261 M CB -1.143 30.636 32.600 -1.367 0.000 1.388 261 M HN 0.439 nan 8.290 nan 0.000 0.425 262 E N 0.056 120.077 120.200 -0.298 0.000 2.051 262 E HA -0.234 4.122 4.350 0.010 0.000 0.192 262 E C 2.011 178.543 176.600 -0.113 0.000 0.991 262 E CA 1.233 57.543 56.400 -0.150 0.000 0.799 262 E CB -0.210 29.444 29.700 -0.077 0.000 0.748 262 E HN 0.403 nan 8.360 nan 0.000 0.449 263 F N 1.276 121.043 119.950 -0.304 0.000 2.102 263 F HA -0.178 4.357 4.527 0.013 0.000 0.298 263 F C 1.986 177.707 175.800 -0.132 0.000 1.105 263 F CA 1.382 59.254 58.000 -0.213 0.000 1.239 263 F CB -0.125 38.702 39.000 -0.288 0.000 0.991 263 F HN -0.005 nan 8.300 nan 0.000 0.474 264 L N 0.179 121.245 121.223 -0.261 0.000 2.083 264 L HA -0.203 4.143 4.340 0.010 0.000 0.209 264 L C 2.807 179.394 176.870 -0.471 0.000 1.083 264 L CA 1.075 55.724 54.840 -0.317 0.000 0.752 264 L CB -1.170 40.880 42.059 -0.015 0.000 0.899 264 L HN 0.299 nan 8.230 nan 0.000 0.433 265 A N -0.004 122.619 122.820 -0.329 0.000 2.015 265 A HA -0.173 4.153 4.320 0.010 0.000 0.219 265 A C 2.179 179.583 177.584 -0.301 0.000 1.163 265 A CA 1.408 53.227 52.037 -0.364 0.000 0.646 265 A CB -0.218 18.776 19.000 -0.011 0.000 0.806 265 A HN 0.362 nan 8.150 nan 0.000 0.448 266 K N -0.894 119.332 120.400 -0.290 0.000 2.367 266 K HA 0.148 4.474 4.320 0.010 0.000 0.194 266 K C 0.163 176.587 176.600 -0.294 0.000 1.027 266 K CA 0.393 56.541 56.287 -0.233 0.000 1.075 266 K CB 0.376 32.785 32.500 -0.151 0.000 0.845 266 K HN 0.216 nan 8.250 nan 0.000 0.529 267 S N 1.247 116.685 115.700 -0.437 0.000 2.395 267 S HA 0.272 4.748 4.470 0.010 0.000 0.207 267 S C -2.356 172.103 174.600 -0.235 0.000 1.454 267 S CA -1.740 56.248 58.200 -0.354 0.000 1.211 267 S CB 0.807 63.657 63.200 -0.583 0.000 1.093 267 S HN -0.133 nan 8.310 nan 0.000 0.472 268 P HA -0.113 nan 4.420 nan 0.000 0.218 268 P C 1.281 178.525 177.300 -0.093 0.000 1.148 268 P CA 0.971 63.984 63.100 -0.145 0.000 0.822 268 P CB 0.239 31.871 31.700 -0.113 0.000 0.784 269 E N -1.324 118.820 120.200 -0.093 0.000 2.077 269 E HA -0.219 4.138 4.350 0.010 0.000 0.193 269 E C 1.874 178.382 176.600 -0.154 0.000 0.989 269 E CA 1.271 57.590 56.400 -0.135 0.000 0.800 269 E CB -0.493 29.087 29.700 -0.200 0.000 0.746 269 E HN 0.486 nan 8.360 nan 0.000 0.452 270 H N -0.123 118.920 119.070 -0.045 0.000 2.428 270 H HA 0.041 4.605 4.556 0.013 0.000 0.296 270 H C 2.154 177.599 175.328 0.196 0.000 1.062 270 H CA 0.993 57.096 56.048 0.093 0.000 1.350 270 H CB 0.150 29.956 29.762 0.073 0.000 1.403 270 H HN 0.005 nan 8.280 nan 0.000 0.533 271 R N 0.101 120.681 120.500 0.132 0.000 2.066 271 R HA -0.141 4.205 4.340 0.010 0.000 0.232 271 R C 2.218 178.571 176.300 0.089 0.000 1.131 271 R CA 1.326 57.480 56.100 0.090 0.000 0.955 271 R CB -0.167 30.097 30.300 -0.060 0.000 0.851 271 R HN 0.237 nan 8.270 nan 0.000 0.432 272 Q N 1.316 121.139 119.800 0.038 0.000 2.135 272 Q HA -0.205 4.141 4.340 0.010 0.000 0.204 272 Q C 1.800 177.835 176.000 0.058 0.000 0.981 272 Q CA 1.798 57.620 55.803 0.031 0.000 0.856 272 Q CB -0.068 28.668 28.738 -0.003 0.000 0.902 272 Q HN 0.351 nan 8.270 nan 0.000 0.425 273 E N -0.649 119.602 120.200 0.085 0.000 2.077 273 E HA -0.178 4.179 4.350 0.010 0.000 0.193 273 E C 1.701 178.390 176.600 0.148 0.000 0.989 273 E CA 1.218 57.691 56.400 0.123 0.000 0.800 273 E CB -0.129 29.679 29.700 0.180 0.000 0.746 273 E HN 0.464 nan 8.360 nan 0.000 0.452 274 L N 0.490 121.818 121.223 0.174 0.000 2.313 274 L HA -0.058 4.288 4.340 0.010 0.000 0.214 274 L C 2.330 179.247 176.870 0.078 0.000 1.119 274 L CA 0.378 55.284 54.840 0.111 0.000 0.809 274 L CB -0.146 41.970 42.059 0.095 0.000 0.933 274 L HN 0.235 nan 8.230 nan 0.000 0.449 275 I N -0.339 120.278 120.570 0.079 0.000 2.500 275 I HA -0.192 3.984 4.170 0.010 0.000 0.252 275 I C 1.964 178.108 176.117 0.045 0.000 1.142 275 I CA 1.201 62.535 61.300 0.058 0.000 1.451 275 I CB -0.027 38.005 38.000 0.053 0.000 1.093 275 I HN 0.259 nan 8.210 nan 0.000 0.430 276 E N 0.320 120.548 120.200 0.048 0.000 2.415 276 E HA 0.099 4.455 4.350 0.010 0.000 0.197 276 E C 0.350 176.974 176.600 0.041 0.000 1.007 276 E CA 0.158 56.581 56.400 0.038 0.000 0.890 276 E CB 0.504 30.224 29.700 0.033 0.000 0.891 276 E HN 0.164 nan 8.360 nan 0.000 0.496 277 R N 0.538 121.069 120.500 0.051 0.000 2.653 277 R HA 0.184 4.530 4.340 0.010 0.000 0.269 277 R C -2.336 173.990 176.300 0.044 0.000 1.603 277 R CA -1.619 54.511 56.100 0.050 0.000 1.671 277 R CB 0.652 30.991 30.300 0.065 0.000 1.300 277 R HN 0.026 nan 8.270 nan 0.000 0.668 278 P HA -0.197 nan 4.420 nan 0.000 0.218 278 P C 1.208 178.522 177.300 0.024 0.000 1.148 278 P CA 1.114 64.232 63.100 0.030 0.000 0.822 278 P CB 0.355 32.073 31.700 0.029 0.000 0.784 279 E N 0.182 120.399 120.200 0.027 0.000 2.472 279 E HA -0.161 4.195 4.350 0.010 0.000 0.200 279 E C 1.423 178.037 176.600 0.023 0.000 1.046 279 E CA 0.957 57.373 56.400 0.026 0.000 0.871 279 E CB -0.632 29.085 29.700 0.028 0.000 0.806 279 E HN 0.321 nan 8.360 nan 0.000 0.533 280 R N 0.137 120.648 120.500 0.019 0.000 2.300 280 R HA 0.299 4.645 4.340 0.010 0.000 0.199 280 R C 2.293 178.558 176.300 -0.058 0.000 0.920 280 R CA 0.023 56.128 56.100 0.008 0.000 1.046 280 R CB -0.044 30.282 30.300 0.043 0.000 0.984 280 R HN 0.181 nan 8.270 nan 0.000 0.493 281 I N 1.545 122.084 120.570 -0.051 0.000 2.208 281 I HA -0.222 3.954 4.170 0.010 0.000 0.245 281 I C -0.802 175.280 176.117 -0.059 0.000 1.097 281 I CA 1.531 62.782 61.300 -0.081 0.000 1.363 281 I CB -0.994 36.993 38.000 -0.022 0.000 1.051 281 I HN 0.033 nan 8.210 nan 0.000 0.413 282 P HA -0.143 nan 4.420 nan 0.000 0.216 282 P C 1.487 178.799 177.300 0.020 0.000 1.153 282 P CA 1.718 64.832 63.100 0.024 0.000 0.848 282 P CB 0.014 31.737 31.700 0.038 0.000 0.787 283 A N -0.080 122.744 122.820 0.007 0.000 1.930 283 A HA -0.062 4.264 4.320 0.010 0.000 0.217 283 A C 2.287 179.869 177.584 -0.003 0.000 1.175 283 A CA 1.870 53.926 52.037 0.031 0.000 0.627 283 A CB -1.570 17.463 19.000 0.055 0.000 0.815 283 A HN 0.173 nan 8.150 nan 0.000 0.443 284 A N -0.877 121.833 122.820 -0.184 0.000 1.933 284 A HA -0.216 4.110 4.320 0.010 0.000 0.218 284 A C 2.397 179.882 177.584 -0.166 0.000 1.175 284 A CA 1.707 53.425 52.037 -0.531 0.000 0.628 284 A CB -1.463 16.795 19.000 -1.237 0.000 0.814 284 A HN 0.901 nan 8.150 nan 0.000 0.444 285 C N -0.564 118.702 119.300 -0.057 0.000 2.413 285 C HA -0.133 4.334 4.460 0.010 0.000 0.276 285 C C 2.566 177.615 174.990 0.097 0.000 1.236 285 C CA 1.882 60.947 59.018 0.080 0.000 1.735 285 C CB -1.058 26.740 27.740 0.096 0.000 2.031 285 C HN 0.680 nan 8.230 nan 0.000 0.474 286 E N 0.625 120.872 120.200 0.079 0.000 2.110 286 E HA -0.187 4.169 4.350 0.010 0.000 0.193 286 E C 2.056 178.688 176.600 0.054 0.000 0.988 286 E CA 1.818 58.268 56.400 0.084 0.000 0.804 286 E CB -0.352 29.431 29.700 0.139 0.000 0.745 286 E HN 0.791 nan 8.360 nan 0.000 0.458 287 E N -0.118 120.148 120.200 0.110 0.000 2.106 287 E HA -0.097 4.259 4.350 0.010 0.000 0.192 287 E C 1.881 178.525 176.600 0.072 0.000 0.984 287 E CA 1.011 57.483 56.400 0.120 0.000 0.806 287 E CB -0.268 29.592 29.700 0.268 0.000 0.750 287 E HN 0.339 nan 8.360 nan 0.000 0.458 288 L N -0.024 121.309 121.223 0.183 0.000 2.093 288 L HA -0.111 4.236 4.340 0.010 0.000 0.208 288 L C 2.481 179.560 176.870 0.349 0.000 1.085 288 L CA 0.759 55.775 54.840 0.292 0.000 0.755 288 L CB -0.376 41.931 42.059 0.413 0.000 0.904 288 L HN 0.209 nan 8.230 nan 0.000 0.435 289 L N -0.488 120.809 121.223 0.124 0.000 2.083 289 L HA -0.228 4.118 4.340 0.010 0.000 0.209 289 L C 2.870 179.480 176.870 -0.433 0.000 1.083 289 L CA 1.211 55.841 54.840 -0.350 0.000 0.752 289 L CB -0.438 41.205 42.059 -0.694 0.000 0.899 289 L HN 0.272 nan 8.230 nan 0.000 0.433 290 R N 0.141 120.418 120.500 -0.372 0.000 2.057 290 R HA -0.186 4.160 4.340 0.010 0.000 0.229 290 R C 2.487 178.608 176.300 -0.298 0.000 1.136 290 R CA 1.360 57.276 56.100 -0.307 0.000 0.952 290 R CB -0.091 30.133 30.300 -0.128 0.000 0.848 290 R HN 0.062 nan 8.270 nan 0.000 0.430 291 R N 0.075 120.350 120.500 -0.375 0.000 2.092 291 R HA -0.073 4.273 4.340 0.010 0.000 0.231 291 R C 0.853 176.601 176.300 -0.920 0.000 1.119 291 R CA 1.631 57.308 56.100 -0.705 0.000 0.970 291 R CB -0.298 29.403 30.300 -0.999 0.000 0.864 291 R HN 0.272 nan 8.270 nan 0.000 0.440 292 F N 0.262 120.095 119.950 -0.194 0.000 2.750 292 F HA 0.392 4.916 4.527 -0.006 0.000 0.297 292 F C 0.577 176.252 175.800 -0.208 0.000 1.138 292 F CA -0.536 57.290 58.000 -0.291 0.000 1.346 292 F CB 0.177 39.001 39.000 -0.293 0.000 0.965 292 F HN -0.129 nan 8.300 nan 0.000 0.514 293 S N 1.774 117.375 115.700 -0.166 0.000 2.554 293 S HA 0.108 4.584 4.470 0.010 0.000 0.290 293 S C 0.919 175.369 174.600 -0.250 0.000 1.309 293 S CA 0.178 58.244 58.200 -0.224 0.000 1.047 293 S CB 0.433 63.466 63.200 -0.278 0.000 0.828 293 S HN 0.563 nan 8.310 nan 0.000 0.509 294 L N 1.989 123.096 121.223 -0.194 0.000 3.515 294 L HA 0.550 4.897 4.340 0.010 0.000 0.322 294 L C -0.768 175.993 176.870 -0.182 0.000 1.225 294 L CA -0.523 54.219 54.840 -0.163 0.000 1.104 294 L CB 0.184 42.312 42.059 0.115 0.000 1.506 294 L HN 0.333 nan 8.230 nan 0.000 0.624 295 V N 2.002 121.794 119.914 -0.203 0.000 2.539 295 V HA 0.836 4.963 4.120 0.010 0.000 0.292 295 V C 0.302 176.249 176.094 -0.244 0.000 1.045 295 V CA 0.113 62.306 62.300 -0.178 0.000 0.945 295 V CB 1.409 33.156 31.823 -0.127 0.000 0.993 295 V HN 0.354 nan 8.190 nan 0.000 0.464 296 A N 3.483 126.180 122.820 -0.204 0.000 2.684 296 A HA 0.688 5.014 4.320 0.010 0.000 0.289 296 A C -0.865 176.681 177.584 -0.063 0.000 1.139 296 A CA -0.645 51.295 52.037 -0.162 0.000 0.793 296 A CB 0.675 19.468 19.000 -0.344 0.000 1.334 296 A HN 0.868 nan 8.150 nan 0.000 0.408 297 D N 1.140 121.513 120.400 -0.045 0.000 2.758 297 D HA 0.857 5.504 4.640 0.010 0.000 0.262 297 D C 0.477 176.780 176.300 0.006 0.000 1.113 297 D CA 0.016 53.966 54.000 -0.084 0.000 1.114 297 D CB 0.995 41.653 40.800 -0.238 0.000 1.363 297 D HN 0.752 nan 8.370 nan 0.000 0.617 298 G N -1.817 106.967 108.800 -0.026 0.000 2.911 298 G HA2 0.632 4.599 3.960 0.010 0.000 0.299 298 G HA3 0.632 4.599 3.960 0.010 0.000 0.299 298 G C -1.006 173.910 174.900 0.026 0.000 1.283 298 G CA -0.785 44.319 45.100 0.006 0.000 0.805 298 G HN 0.397 nan 8.290 nan 0.000 0.548 299 R N -1.232 119.292 120.500 0.041 0.000 2.869 299 R HA 0.608 4.955 4.340 0.010 0.000 0.263 299 R C -1.377 175.021 176.300 0.164 0.000 1.066 299 R CA -0.785 55.380 56.100 0.108 0.000 0.960 299 R CB 1.755 32.142 30.300 0.144 0.000 1.221 299 R HN 0.580 nan 8.270 nan 0.000 0.474 300 I N 1.422 122.096 120.570 0.174 0.000 2.509 300 I HA 0.274 4.450 4.170 0.010 0.000 0.293 300 I C -0.649 175.549 176.117 0.136 0.000 1.020 300 I CA -1.026 60.374 61.300 0.166 0.000 1.088 300 I CB 1.256 39.332 38.000 0.126 0.000 1.267 300 I HN 0.227 nan 8.210 nan 0.000 0.430 301 L N 6.888 128.185 121.223 0.123 0.000 2.477 301 L HA 0.083 4.429 4.340 0.010 0.000 0.272 301 L C 1.660 178.524 176.870 -0.010 0.000 1.157 301 L CA 0.483 55.319 54.840 -0.005 0.000 0.889 301 L CB 0.832 42.914 42.059 0.039 0.000 1.158 301 L HN 0.819 nan 8.230 nan 0.000 0.473 302 T N -1.033 113.479 114.554 -0.070 0.000 2.985 302 T HA 0.003 4.359 4.350 0.010 0.000 0.266 302 T C 0.826 175.510 174.700 -0.027 0.000 1.076 302 T CA 0.639 62.717 62.100 -0.038 0.000 1.135 302 T CB 0.157 68.984 68.868 -0.068 0.000 0.890 302 T HN 0.626 nan 8.240 nan 0.000 0.480 303 S N -0.310 115.369 115.700 -0.035 0.000 2.615 303 S HA 0.484 4.960 4.470 0.010 0.000 0.269 303 S C -2.004 172.603 174.600 0.011 0.000 1.161 303 S CA -1.145 57.053 58.200 -0.003 0.000 0.817 303 S CB 1.177 64.382 63.200 0.009 0.000 1.131 303 S HN 0.049 nan 8.310 nan 0.000 0.467 304 D N 1.207 121.621 120.400 0.024 0.000 2.458 304 D HA 0.441 5.087 4.640 0.010 0.000 0.243 304 D C -0.953 175.396 176.300 0.082 0.000 1.146 304 D CA 1.094 55.112 54.000 0.031 0.000 0.877 304 D CB 0.028 40.836 40.800 0.014 0.000 1.176 304 D HN 0.516 nan 8.370 nan 0.000 0.461 305 Y N 0.827 121.044 120.300 -0.139 0.000 2.482 305 Y HA 0.246 4.802 4.550 0.009 0.000 0.334 305 Y C -1.202 174.612 175.900 -0.143 0.000 1.091 305 Y CA -1.111 56.852 58.100 -0.228 0.000 1.027 305 Y CB 1.320 39.491 38.460 -0.482 0.000 1.306 305 Y HN 0.137 nan 8.280 nan 0.000 0.446 306 E N 5.209 125.062 120.200 -0.578 0.000 2.152 306 E HA 0.343 4.699 4.350 0.010 0.000 0.285 306 E C -1.750 174.388 176.600 -0.769 0.000 1.043 306 E CA -0.003 56.102 56.400 -0.492 0.000 0.839 306 E CB 0.527 30.053 29.700 -0.289 0.000 1.069 306 E HN 0.393 nan 8.360 nan 0.000 0.399 307 F N 3.758 123.332 119.950 -0.627 0.000 2.499 307 F HA 0.255 4.788 4.527 0.009 0.000 0.333 307 F C -0.121 175.609 175.800 -0.117 0.000 1.138 307 F CA -0.709 57.051 58.000 -0.400 0.000 0.945 307 F CB 0.498 39.405 39.000 -0.156 0.000 1.181 307 F HN 0.587 nan 8.300 nan 0.000 0.435 308 H N 4.150 122.889 119.070 -0.552 0.000 2.626 308 H HA -0.198 4.365 4.556 0.012 0.000 0.317 308 H C 1.410 176.580 175.328 -0.263 0.000 1.140 308 H CA 1.124 56.898 56.048 -0.457 0.000 1.134 308 H CB -0.985 28.402 29.762 -0.624 0.000 1.486 308 H HN 1.181 nan 8.280 nan 0.000 0.417 309 G N -1.017 107.685 108.800 -0.163 0.000 2.162 309 G HA2 -0.316 3.650 3.960 0.010 0.000 0.260 309 G HA3 -0.316 3.650 3.960 0.010 0.000 0.260 309 G C 0.255 175.112 174.900 -0.072 0.000 0.976 309 G CA 0.354 45.394 45.100 -0.099 0.000 0.655 309 G HN 0.475 nan 8.290 nan 0.000 0.533 310 V N 0.393 120.242 119.914 -0.108 0.000 2.459 310 V HA 0.601 4.727 4.120 0.010 0.000 0.295 310 V C 0.308 176.311 176.094 -0.152 0.000 1.029 310 V CA -0.852 61.373 62.300 -0.126 0.000 0.874 310 V CB 1.850 33.537 31.823 -0.226 0.000 0.985 310 V HN 0.313 nan 8.190 nan 0.000 0.438 311 Q N 4.194 123.955 119.800 -0.066 0.000 2.323 311 Q HA 0.474 4.820 4.340 0.010 0.000 0.257 311 Q C -1.104 174.927 176.000 0.052 0.000 1.022 311 Q CA 0.295 56.092 55.803 -0.010 0.000 0.919 311 Q CB 0.631 29.412 28.738 0.071 0.000 1.220 311 Q HN 0.676 nan 8.270 nan 0.000 0.427 312 L N 3.332 124.541 121.223 -0.023 0.000 2.317 312 L HA 0.533 4.879 4.340 0.010 0.000 0.281 312 L C -0.134 176.808 176.870 0.120 0.000 1.024 312 L CA -1.155 53.726 54.840 0.068 0.000 0.810 312 L CB 1.386 43.396 42.059 -0.081 0.000 1.240 312 L HN 0.408 nan 8.230 nan 0.000 0.427 313 K N 3.160 123.664 120.400 0.174 0.000 2.130 313 K HA 0.225 4.551 4.320 0.010 0.000 0.268 313 K C -0.347 176.291 176.600 0.062 0.000 0.983 313 K CA -0.549 55.726 56.287 -0.021 0.000 0.893 313 K CB 1.152 33.425 32.500 -0.378 0.000 1.066 313 K HN 0.392 nan 8.250 nan 0.000 0.450 314 K N 2.245 122.658 120.400 0.021 0.000 2.511 314 K HA 0.063 4.389 4.320 0.010 0.000 0.280 314 K C 0.490 177.131 176.600 0.068 0.000 1.008 314 K CA 1.518 57.827 56.287 0.037 0.000 1.050 314 K CB -0.234 32.276 32.500 0.017 0.000 0.889 314 K HN 0.819 nan 8.250 nan 0.000 0.484 315 G N 3.088 111.945 108.800 0.094 0.000 2.241 315 G HA2 -0.226 3.741 3.960 0.010 0.000 0.244 315 G HA3 -0.226 3.741 3.960 0.010 0.000 0.244 315 G C -0.278 174.736 174.900 0.190 0.000 0.998 315 G CA 0.175 45.346 45.100 0.119 0.000 0.621 315 G HN 0.734 nan 8.290 nan 0.000 0.519 316 D N 1.592 122.152 120.400 0.266 0.000 2.423 316 D HA 0.427 5.073 4.640 0.010 0.000 0.238 316 D C 0.886 177.422 176.300 0.393 0.000 1.142 316 D CA 0.566 54.827 54.000 0.434 0.000 0.884 316 D CB 0.477 41.702 40.800 0.710 0.000 1.199 316 D HN 0.553 nan 8.370 nan 0.000 0.438 317 Q N 0.758 120.789 119.800 0.383 0.000 2.256 317 Q HA 0.606 4.953 4.340 0.010 0.000 0.257 317 Q C -0.378 175.855 176.000 0.388 0.000 0.936 317 Q CA -0.551 55.423 55.803 0.285 0.000 0.903 317 Q CB 2.461 31.289 28.738 0.151 0.000 1.263 317 Q HN 0.445 nan 8.270 nan 0.000 0.440 318 I N 2.917 123.674 120.570 0.312 0.000 2.447 318 I HA 0.267 4.444 4.170 0.010 0.000 0.287 318 I C -1.602 174.602 176.117 0.145 0.000 1.023 318 I CA -1.166 60.328 61.300 0.325 0.000 1.083 318 I CB 1.106 39.282 38.000 0.293 0.000 1.245 318 I HN 0.520 nan 8.210 nan 0.000 0.434 319 L N 8.410 129.743 121.223 0.184 0.000 2.319 319 L HA 0.400 4.746 4.340 0.010 0.000 0.280 319 L C -1.089 175.814 176.870 0.054 0.000 1.099 319 L CA 0.283 55.184 54.840 0.101 0.000 0.828 319 L CB 0.746 42.915 42.059 0.183 0.000 1.150 319 L HN 0.553 nan 8.230 nan 0.000 0.442 320 L N 7.656 128.871 121.223 -0.015 0.000 2.502 320 L HA 0.384 4.730 4.340 0.010 0.000 0.247 320 L C -2.180 174.743 176.870 0.088 0.000 1.180 320 L CA -1.740 53.045 54.840 -0.092 0.000 0.956 320 L CB 0.868 42.605 42.059 -0.537 0.000 1.282 320 L HN 0.491 nan 8.230 nan 0.000 0.470 321 P HA 0.005 nan 4.420 nan 0.000 0.256 321 P C 0.268 177.562 177.300 -0.010 0.000 1.189 321 P CA 0.133 63.247 63.100 0.023 0.000 0.808 321 P CB 0.717 32.457 31.700 0.066 0.000 0.793 322 Q N 2.722 122.509 119.800 -0.021 0.000 2.181 322 Q HA -0.193 4.154 4.340 0.010 0.000 0.205 322 Q C 1.895 177.823 176.000 -0.121 0.000 0.980 322 Q CA 1.596 57.373 55.803 -0.044 0.000 0.862 322 Q CB -0.562 28.115 28.738 -0.102 0.000 0.905 322 Q HN 0.526 nan 8.270 nan 0.000 0.429 323 M N -0.406 119.061 119.600 -0.220 0.000 2.149 323 M HA -0.183 4.303 4.480 0.010 0.000 0.261 323 M C 1.341 177.522 176.300 -0.199 0.000 1.064 323 M CA 1.492 56.625 55.300 -0.279 0.000 1.102 323 M CB 0.027 32.335 32.600 -0.486 0.000 1.369 323 M HN 0.282 nan 8.290 nan 0.000 0.408 324 L N -0.642 120.498 121.223 -0.138 0.000 2.217 324 L HA -0.115 4.232 4.340 0.010 0.000 0.211 324 L C 2.391 179.215 176.870 -0.077 0.000 1.107 324 L CA 0.557 55.346 54.840 -0.086 0.000 0.783 324 L CB -0.550 41.484 42.059 -0.041 0.000 0.919 324 L HN 0.307 nan 8.230 nan 0.000 0.442 325 S N 0.551 116.211 115.700 -0.067 0.000 2.359 325 S HA -0.180 4.296 4.470 0.010 0.000 0.223 325 S C 2.004 176.571 174.600 -0.056 0.000 1.039 325 S CA 1.579 59.742 58.200 -0.061 0.000 1.042 325 S CB -0.711 62.456 63.200 -0.055 0.000 0.915 325 S HN 0.602 nan 8.310 nan 0.000 0.439 326 G N 0.850 109.622 108.800 -0.047 0.000 2.484 326 G HA2 -0.004 3.962 3.960 0.010 0.000 0.218 326 G HA3 -0.004 3.962 3.960 0.010 0.000 0.218 326 G C 1.128 175.980 174.900 -0.080 0.000 1.130 326 G CA 0.261 45.338 45.100 -0.038 0.000 0.784 326 G HN 0.454 nan 8.290 nan 0.000 0.543 327 L N 0.237 121.400 121.223 -0.101 0.000 2.558 327 L HA 0.163 4.509 4.340 0.010 0.000 0.225 327 L C 0.538 177.361 176.870 -0.078 0.000 1.128 327 L CA -0.283 54.492 54.840 -0.108 0.000 0.868 327 L CB 0.017 42.004 42.059 -0.120 0.000 1.006 327 L HN 0.022 nan 8.230 nan 0.000 0.454 328 D N 1.713 122.071 120.400 -0.069 0.000 2.382 328 D HA -0.063 4.583 4.640 0.010 0.000 0.259 328 D C 1.282 177.553 176.300 -0.050 0.000 1.224 328 D CA 0.057 54.020 54.000 -0.061 0.000 0.894 328 D CB 1.087 41.849 40.800 -0.064 0.000 1.127 328 D HN 0.377 nan 8.370 nan 0.000 0.487 329 E N 3.345 123.519 120.200 -0.043 0.000 2.265 329 E HA -0.210 4.146 4.350 0.010 0.000 0.196 329 E C 1.137 177.719 176.600 -0.029 0.000 0.996 329 E CA 0.750 57.132 56.400 -0.031 0.000 0.832 329 E CB -0.021 29.664 29.700 -0.024 0.000 0.756 329 E HN 0.428 nan 8.360 nan 0.000 0.491 330 R N 0.503 120.981 120.500 -0.036 0.000 2.236 330 R HA 0.023 4.370 4.340 0.010 0.000 0.208 330 R C 1.720 178.001 176.300 -0.032 0.000 1.036 330 R CA 1.082 57.162 56.100 -0.034 0.000 1.001 330 R CB 0.054 30.330 30.300 -0.041 0.000 0.896 330 R HN 0.354 nan 8.270 nan 0.000 0.464 331 E N -0.230 119.949 120.200 -0.035 0.000 2.244 331 E HA 0.111 4.468 4.350 0.010 0.000 0.196 331 E C -0.055 176.531 176.600 -0.022 0.000 0.939 331 E CA 0.303 56.684 56.400 -0.032 0.000 0.884 331 E CB 0.515 30.192 29.700 -0.040 0.000 0.850 331 E HN 0.214 nan 8.360 nan 0.000 0.481 332 N N 0.352 119.038 118.700 -0.023 0.000 2.336 332 N HA 0.307 5.053 4.740 0.010 0.000 0.290 332 N C -1.136 174.366 175.510 -0.013 0.000 1.058 332 N CA -0.240 52.801 53.050 -0.016 0.000 0.865 332 N CB 2.167 40.643 38.487 -0.019 0.000 1.581 332 N HN -0.037 nan 8.380 nan 0.000 0.480 333 A N 1.397 124.213 122.820 -0.006 0.000 2.511 333 A HA 0.463 4.789 4.320 0.010 0.000 0.242 333 A C 0.985 178.574 177.584 0.008 0.000 1.069 333 A CA 0.445 52.480 52.037 -0.003 0.000 0.763 333 A CB -0.264 18.733 19.000 -0.005 0.000 1.001 333 A HN 1.165 nan 8.150 nan 0.000 0.498 334 A N 3.611 126.443 122.820 0.020 0.000 2.261 334 A HA -0.101 4.225 4.320 0.010 0.000 0.282 334 A C -0.431 177.203 177.584 0.084 0.000 1.403 334 A CA 0.616 52.700 52.037 0.078 0.000 0.753 334 A CB -1.341 17.690 19.000 0.051 0.000 1.125 334 A HN 0.822 nan 8.150 nan 0.000 0.358 335 P HA -0.209 nan 4.420 nan 0.000 0.218 335 P C 1.206 178.434 177.300 -0.121 0.000 1.146 335 P CA 1.353 64.423 63.100 -0.051 0.000 0.813 335 P CB -0.062 31.600 31.700 -0.063 0.000 0.778 336 M N -1.514 118.010 119.600 -0.126 0.000 2.618 336 M HA 0.030 4.516 4.480 0.010 0.000 0.240 336 M C 0.794 176.827 176.300 -0.446 0.000 1.123 336 M CA 0.586 55.715 55.300 -0.285 0.000 1.060 336 M CB -1.130 31.309 32.600 -0.269 0.000 1.535 336 M HN 0.060 nan 8.290 nan 0.000 0.507 337 H N 0.006 119.000 119.070 -0.127 0.000 2.458 337 H HA 0.358 4.921 4.556 0.012 0.000 0.330 337 H C -0.474 174.758 175.328 -0.160 0.000 1.111 337 H CA -0.537 55.448 56.048 -0.105 0.000 1.245 337 H CB 2.012 31.748 29.762 -0.043 0.000 1.456 337 H HN -0.192 nan 8.280 nan 0.000 0.488 338 V N 3.526 123.363 119.914 -0.128 0.000 2.432 338 V HA 0.013 4.139 4.120 0.010 0.000 0.271 338 V C 0.246 176.296 176.094 -0.073 0.000 1.046 338 V CA -0.134 62.017 62.300 -0.249 0.000 0.945 338 V CB 1.040 32.459 31.823 -0.673 0.000 0.992 338 V HN 0.692 nan 8.190 nan 0.000 0.471 339 D N 4.156 124.535 120.400 -0.036 0.000 2.421 339 D HA 0.340 4.986 4.640 0.010 0.000 0.254 339 D C 0.416 176.805 176.300 0.147 0.000 1.238 339 D CA -0.552 53.464 54.000 0.026 0.000 0.919 339 D CB 0.946 41.775 40.800 0.048 0.000 1.152 339 D HN 0.202 nan 8.370 nan 0.000 0.552 340 F N 1.351 121.397 119.950 0.159 0.000 2.408 340 F HA -0.032 4.499 4.527 0.007 0.000 0.300 340 F C 2.191 178.044 175.800 0.089 0.000 1.090 340 F CA 0.524 58.601 58.000 0.129 0.000 1.427 340 F CB -0.519 38.577 39.000 0.160 0.000 1.070 340 F HN 0.294 nan 8.300 nan 0.000 0.549 341 S N -0.889 114.956 115.700 0.241 0.000 2.597 341 S HA 0.104 4.580 4.470 0.010 0.000 0.224 341 S C 0.766 175.430 174.600 0.108 0.000 0.955 341 S CA -0.400 57.889 58.200 0.149 0.000 0.933 341 S CB -0.233 63.032 63.200 0.108 0.000 0.788 341 S HN 0.131 nan 8.310 nan 0.000 0.488 342 R N 1.899 122.467 120.500 0.114 0.000 2.504 342 R HA -0.024 4.322 4.340 0.010 0.000 0.291 342 R C 1.496 177.839 176.300 0.071 0.000 0.974 342 R CA 0.163 56.311 56.100 0.079 0.000 1.077 342 R CB 0.200 30.547 30.300 0.078 0.000 0.926 342 R HN 0.400 nan 8.270 nan 0.000 0.407 343 Q N 2.197 122.029 119.800 0.052 0.000 2.123 343 Q HA -0.130 4.216 4.340 0.010 0.000 0.199 343 Q C -0.112 175.913 176.000 0.041 0.000 0.966 343 Q CA 1.420 57.250 55.803 0.044 0.000 0.845 343 Q CB 0.306 29.064 28.738 0.033 0.000 0.907 343 Q HN 0.128 nan 8.270 nan 0.000 0.439 344 K N 0.220 120.643 120.400 0.037 0.000 2.621 344 K HA 0.263 4.589 4.320 0.010 0.000 0.233 344 K C -1.869 174.753 176.600 0.036 0.000 0.972 344 K CA -0.410 55.895 56.287 0.031 0.000 0.988 344 K CB 1.625 34.137 32.500 0.019 0.000 1.187 344 K HN -0.110 nan 8.250 nan 0.000 0.471 345 V N 3.372 123.317 119.914 0.053 0.000 2.284 345 V HA 0.270 4.396 4.120 0.010 0.000 0.260 345 V C -0.029 176.105 176.094 0.067 0.000 1.084 345 V CA -0.579 61.769 62.300 0.080 0.000 0.894 345 V CB 0.605 32.504 31.823 0.127 0.000 1.119 345 V HN 0.761 nan 8.190 nan 0.000 0.484 346 S N 4.998 120.716 115.700 0.030 0.000 2.475 346 S HA 0.651 5.127 4.470 0.010 0.000 0.281 346 S C -0.471 174.142 174.600 0.022 0.000 1.198 346 S CA -0.314 57.871 58.200 -0.024 0.000 1.063 346 S CB 0.116 63.299 63.200 -0.028 0.000 0.972 346 S HN 1.084 nan 8.310 nan 0.000 0.486 347 H N 0.045 119.089 119.070 -0.043 0.000 2.950 347 H HA 0.504 5.067 4.556 0.012 0.000 0.307 347 H C -0.612 174.683 175.328 -0.055 0.000 1.403 347 H CA -0.414 55.590 56.048 -0.073 0.000 1.145 347 H CB 0.706 30.406 29.762 -0.104 0.000 1.844 347 H HN 0.314 nan 8.280 nan 0.000 0.515 348 T N -2.148 112.478 114.554 0.121 0.000 3.533 348 T HA 0.186 4.542 4.350 0.010 0.000 0.275 348 T C 0.359 175.109 174.700 0.083 0.000 1.000 348 T CA 0.084 62.235 62.100 0.085 0.000 1.015 348 T CB -0.388 68.488 68.868 0.013 0.000 1.153 348 T HN 0.627 nan 8.240 nan 0.000 0.504 349 T N 1.225 115.879 114.554 0.167 0.000 2.788 349 T HA 0.031 4.387 4.350 0.010 0.000 0.268 349 T C 0.556 175.051 174.700 -0.343 0.000 1.044 349 T CA 1.264 63.203 62.100 -0.268 0.000 1.139 349 T CB -0.380 68.076 68.868 -0.686 0.000 0.867 349 T HN 0.495 nan 8.240 nan 0.000 0.454 350 F N 1.152 121.095 119.950 -0.011 0.000 2.692 350 F HA 0.457 4.984 4.527 -0.000 0.000 0.303 350 F C 1.642 177.388 175.800 -0.091 0.000 1.114 350 F CA -0.166 57.793 58.000 -0.067 0.000 1.361 350 F CB -0.484 38.478 39.000 -0.063 0.000 1.063 350 F HN 0.306 nan 8.300 nan 0.000 0.550 351 G N -0.119 108.694 108.800 0.021 0.000 2.627 351 G HA2 -0.066 3.900 3.960 0.010 0.000 0.214 351 G HA3 -0.066 3.900 3.960 0.010 0.000 0.214 351 G C -1.476 173.408 174.900 -0.027 0.000 1.331 351 G CA -0.639 44.383 45.100 -0.130 0.000 0.891 351 G HN 0.496 nan 8.290 nan 0.000 0.539 352 H N -1.107 117.794 119.070 -0.282 0.000 3.064 352 H HA 0.681 5.239 4.556 0.004 0.000 0.352 352 H C 0.526 175.831 175.328 -0.039 0.000 1.260 352 H CA 1.819 57.809 56.048 -0.097 0.000 1.160 352 H CB 1.372 31.142 29.762 0.013 0.000 1.879 352 H HN 2.680 nan 8.280 nan 0.000 0.544 353 G N 0.824 109.378 108.800 -0.411 0.000 2.632 353 G HA2 -0.250 3.717 3.960 0.010 0.000 0.224 353 G HA3 -0.250 3.717 3.960 0.010 0.000 0.224 353 G C 1.180 176.034 174.900 -0.078 0.000 1.341 353 G CA 0.560 45.584 45.100 -0.128 0.000 0.880 353 G HN 1.405 nan 8.290 nan 0.000 0.566 354 S N -1.218 114.471 115.700 -0.018 0.000 2.419 354 S HA -0.153 4.323 4.470 0.010 0.000 0.235 354 S C 1.445 175.913 174.600 -0.220 0.000 1.019 354 S CA 2.117 60.233 58.200 -0.139 0.000 0.982 354 S CB -0.341 62.718 63.200 -0.236 0.000 0.789 354 S HN 0.770 nan 8.310 nan 0.000 0.490 355 H N 0.310 119.351 119.070 -0.048 0.000 2.529 355 H HA 0.336 4.896 4.556 0.007 0.000 0.277 355 H C 0.370 175.651 175.328 -0.078 0.000 1.004 355 H CA -0.409 55.610 56.048 -0.048 0.000 1.167 355 H CB -0.110 29.634 29.762 -0.030 0.000 1.445 355 H HN 0.329 nan 8.280 nan 0.000 0.554 356 L N 1.888 123.096 121.223 -0.025 0.000 2.653 356 L HA -0.123 4.223 4.340 0.010 0.000 0.288 356 L C 0.544 177.388 176.870 -0.043 0.000 1.243 356 L CA 0.181 54.993 54.840 -0.046 0.000 0.906 356 L CB -0.047 41.966 42.059 -0.076 0.000 1.154 356 L HN 0.291 nan 8.230 nan 0.000 0.498 357 C N 6.394 125.682 119.300 -0.020 0.000 2.298 357 C HA -0.064 4.402 4.460 0.010 0.000 0.395 357 C C 1.976 176.874 174.990 -0.153 0.000 1.526 357 C CA -0.054 58.935 59.018 -0.048 0.000 1.458 357 C CB -1.504 26.245 27.740 0.014 0.000 2.506 357 C HN 0.919 nan 8.230 nan 0.000 0.604 358 L N 5.044 126.214 121.223 -0.088 0.000 2.291 358 L HA 0.081 4.427 4.340 0.010 0.000 0.214 358 L C 2.372 179.161 176.870 -0.135 0.000 1.120 358 L CA 1.497 56.283 54.840 -0.091 0.000 0.799 358 L CB -0.336 41.711 42.059 -0.021 0.000 0.925 358 L HN 0.950 nan 8.230 nan 0.000 0.446 359 G N -0.800 107.912 108.800 -0.148 0.000 3.371 359 G HA2 0.015 3.981 3.960 0.010 0.000 0.248 359 G HA3 0.015 3.981 3.960 0.010 0.000 0.248 359 G C 1.266 175.966 174.900 -0.334 0.000 1.161 359 G CA -0.069 44.939 45.100 -0.154 0.000 0.796 359 G HN 0.502 nan 8.290 nan 0.000 0.539 360 Q N -0.259 119.142 119.800 -0.665 0.000 2.135 360 Q HA -0.206 4.140 4.340 0.010 0.000 0.204 360 Q C 1.770 177.293 176.000 -0.794 0.000 0.981 360 Q CA 1.425 56.472 55.803 -1.261 0.000 0.856 360 Q CB -0.497 27.321 28.738 -1.533 0.000 0.902 360 Q HN 0.460 nan 8.270 nan 0.000 0.425 361 H N 0.322 119.211 119.070 -0.301 0.000 2.363 361 H HA -0.039 4.530 4.556 0.023 0.000 0.301 361 H C 2.147 177.419 175.328 -0.093 0.000 1.074 361 H CA 1.320 57.273 56.048 -0.159 0.000 1.354 361 H CB -0.203 29.493 29.762 -0.110 0.000 1.397 361 H HN 0.260 nan 8.280 nan 0.000 0.516 362 L N 1.215 122.441 121.223 0.005 0.000 2.056 362 L HA -0.007 4.339 4.340 0.010 0.000 0.207 362 L C 2.524 179.410 176.870 0.026 0.000 1.078 362 L CA 1.677 56.525 54.840 0.014 0.000 0.749 362 L CB -0.879 41.178 42.059 -0.003 0.000 0.901 362 L HN 0.169 nan 8.230 nan 0.000 0.433 363 A N -0.262 122.556 122.820 -0.003 0.000 1.865 363 A HA -0.235 4.091 4.320 0.010 0.000 0.217 363 A C 2.435 180.114 177.584 0.158 0.000 1.191 363 A CA 1.900 53.997 52.037 0.100 0.000 0.623 363 A CB -0.598 18.505 19.000 0.172 0.000 0.826 363 A HN 0.489 nan 8.150 nan 0.000 0.444 364 R N -1.380 119.190 120.500 0.117 0.000 2.105 364 R HA -0.147 4.200 4.340 0.010 0.000 0.239 364 R C 2.447 178.839 176.300 0.154 0.000 1.135 364 R CA 1.623 57.816 56.100 0.155 0.000 0.967 364 R CB -0.259 30.115 30.300 0.123 0.000 0.861 364 R HN 0.393 nan 8.270 nan 0.000 0.442 365 R N 1.319 121.897 120.500 0.129 0.000 2.092 365 R HA -0.097 4.249 4.340 0.010 0.000 0.231 365 R C 1.722 178.144 176.300 0.203 0.000 1.119 365 R CA 1.565 57.748 56.100 0.138 0.000 0.970 365 R CB -0.103 30.258 30.300 0.103 0.000 0.864 365 R HN 0.297 nan 8.270 nan 0.000 0.440 366 E N -0.442 119.897 120.200 0.231 0.000 2.072 366 E HA -0.160 4.196 4.350 0.010 0.000 0.191 366 E C 1.947 178.821 176.600 0.456 0.000 0.985 366 E CA 1.490 58.132 56.400 0.403 0.000 0.801 366 E CB -0.134 29.757 29.700 0.319 0.000 0.750 366 E HN 0.347 nan 8.360 nan 0.000 0.452 367 I N 0.887 121.664 120.570 0.345 0.000 2.163 367 I HA -0.267 3.909 4.170 0.010 0.000 0.240 367 I C 2.374 178.630 176.117 0.231 0.000 1.081 367 I CA 1.048 62.543 61.300 0.326 0.000 1.353 367 I CB -0.208 38.002 38.000 0.349 0.000 1.054 367 I HN 0.075 nan 8.210 nan 0.000 0.407 368 I N 0.031 120.716 120.570 0.193 0.000 2.226 368 I HA -0.263 3.913 4.170 0.010 0.000 0.245 368 I C 2.519 178.716 176.117 0.134 0.000 1.100 368 I CA 1.223 62.604 61.300 0.135 0.000 1.374 368 I CB -0.304 37.764 38.000 0.113 0.000 1.057 368 I HN 0.029 nan 8.210 nan 0.000 0.413 369 V N 0.335 120.355 119.914 0.178 0.000 2.343 369 V HA -0.277 3.849 4.120 0.010 0.000 0.247 369 V C 2.486 178.663 176.094 0.138 0.000 1.051 369 V CA 2.405 64.808 62.300 0.173 0.000 1.036 369 V CB -0.837 31.137 31.823 0.251 0.000 0.654 369 V HN 0.467 nan 8.190 nan 0.000 0.451 370 T N 0.493 115.137 114.554 0.150 0.000 2.708 370 T HA -0.145 4.211 4.350 0.010 0.000 0.266 370 T C 1.879 176.599 174.700 0.035 0.000 1.037 370 T CA 1.624 63.755 62.100 0.051 0.000 1.146 370 T CB -0.297 68.624 68.868 0.089 0.000 0.865 370 T HN 0.295 nan 8.240 nan 0.000 0.435 371 L N 0.467 121.723 121.223 0.056 0.000 2.017 371 L HA -0.109 4.237 4.340 0.010 0.000 0.208 371 L C 2.732 179.647 176.870 0.076 0.000 1.073 371 L CA 1.467 56.335 54.840 0.046 0.000 0.745 371 L CB -0.488 41.594 42.059 0.039 0.000 0.894 371 L HN 0.209 nan 8.230 nan 0.000 0.432 372 K N -0.087 120.354 120.400 0.069 0.000 2.001 372 K HA -0.168 4.158 4.320 0.010 0.000 0.208 372 K C 2.082 178.714 176.600 0.053 0.000 1.048 372 K CA 1.255 57.578 56.287 0.060 0.000 0.932 372 K CB 0.130 32.664 32.500 0.056 0.000 0.715 372 K HN 0.169 nan 8.250 nan 0.000 0.437 373 E N -0.073 120.158 120.200 0.051 0.000 2.204 373 E HA -0.207 4.149 4.350 0.010 0.000 0.194 373 E C 1.642 178.230 176.600 -0.020 0.000 0.989 373 E CA 0.657 57.067 56.400 0.017 0.000 0.824 373 E CB -0.213 29.502 29.700 0.026 0.000 0.756 373 E HN 0.531 nan 8.360 nan 0.000 0.477 374 W N 1.287 122.477 121.300 -0.182 0.000 2.441 374 W HA -0.032 4.639 4.660 0.018 0.000 0.302 374 W C 1.752 178.154 176.519 -0.196 0.000 1.191 374 W CA 0.720 57.899 57.345 -0.276 0.000 1.327 374 W CB -0.351 28.870 29.460 -0.398 0.000 1.128 374 W HN 0.002 nan 8.180 nan 0.000 0.522 375 L N 0.532 121.884 121.223 0.215 0.000 2.265 375 L HA -0.195 4.151 4.340 0.010 0.000 0.215 375 L C 2.253 179.148 176.870 0.042 0.000 1.117 375 L CA 1.428 56.375 54.840 0.179 0.000 0.782 375 L CB -0.972 41.190 42.059 0.171 0.000 0.914 375 L HN -0.125 nan 8.230 nan 0.000 0.441 376 T N -0.893 113.654 114.554 -0.011 0.000 2.942 376 T HA -0.064 4.292 4.350 0.010 0.000 0.265 376 T C 2.024 176.666 174.700 -0.098 0.000 1.062 376 T CA 1.055 63.132 62.100 -0.039 0.000 1.139 376 T CB 0.065 68.915 68.868 -0.030 0.000 0.883 376 T HN 0.333 nan 8.240 nan 0.000 0.468 377 R N -0.110 120.271 120.500 -0.197 0.000 2.195 377 R HA 0.362 4.708 4.340 0.010 0.000 0.197 377 R C 0.371 176.442 176.300 -0.381 0.000 0.990 377 R CA 0.532 56.467 56.100 -0.276 0.000 1.048 377 R CB 0.538 30.634 30.300 -0.339 0.000 0.997 377 R HN 0.280 nan 8.270 nan 0.000 0.502 378 I N 2.648 122.892 120.570 -0.542 0.000 2.782 378 I HA 0.185 4.362 4.170 0.010 0.000 0.279 378 I C -1.929 174.127 176.117 -0.102 0.000 1.247 378 I CA -1.602 59.349 61.300 -0.582 0.000 1.062 378 I CB 2.020 39.194 38.000 -1.377 0.000 1.421 378 I HN -0.110 nan 8.210 nan 0.000 0.558 379 P HA -0.083 nan 4.420 nan 0.000 0.221 379 P C 0.187 177.594 177.300 0.178 0.000 1.150 379 P CA 1.175 64.359 63.100 0.138 0.000 0.800 379 P CB 0.417 32.150 31.700 0.054 0.000 0.787 380 D N 0.025 120.531 120.400 0.177 0.000 2.462 380 D HA 0.378 5.024 4.640 0.010 0.000 0.245 380 D C -0.912 175.561 176.300 0.287 0.000 1.122 380 D CA -0.846 53.227 54.000 0.122 0.000 0.864 380 D CB 0.231 41.079 40.800 0.080 0.000 1.098 380 D HN -0.037 nan 8.370 nan 0.000 0.541 381 F N 0.435 120.467 119.950 0.136 0.000 2.629 381 F HA 0.851 5.383 4.527 0.008 0.000 0.316 381 F C -0.657 175.225 175.800 0.137 0.000 1.081 381 F CA -0.881 57.258 58.000 0.231 0.000 0.954 381 F CB 1.466 40.657 39.000 0.318 0.000 1.337 381 F HN 0.047 nan 8.300 nan 0.000 0.474 382 S N 1.011 116.889 115.700 0.296 0.000 2.685 382 S HA 0.598 5.075 4.470 0.010 0.000 0.282 382 S C -1.125 173.581 174.600 0.177 0.000 1.159 382 S CA -0.795 57.474 58.200 0.116 0.000 0.833 382 S CB 1.755 64.990 63.200 0.058 0.000 1.151 382 S HN 0.546 nan 8.310 nan 0.000 0.485 383 I N 2.025 122.648 120.570 0.087 0.000 2.634 383 I HA 0.256 4.432 4.170 0.010 0.000 0.284 383 I C 1.004 177.165 176.117 0.073 0.000 1.124 383 I CA -0.374 60.975 61.300 0.082 0.000 1.417 383 I CB 0.207 38.230 38.000 0.038 0.000 1.396 383 I HN 0.812 nan 8.210 nan 0.000 0.571 384 A N 8.582 131.445 122.820 0.072 0.000 2.540 384 A HA 0.276 4.602 4.320 0.010 0.000 0.239 384 A C -2.123 175.478 177.584 0.029 0.000 1.061 384 A CA -0.693 51.371 52.037 0.046 0.000 0.758 384 A CB -0.885 18.136 19.000 0.036 0.000 0.991 384 A HN 0.500 nan 8.150 nan 0.000 0.502 385 P HA 0.261 nan 4.420 nan 0.000 0.265 385 P C 1.124 178.430 177.300 0.010 0.000 1.193 385 P CA 1.737 64.844 63.100 0.012 0.000 0.765 385 P CB 0.656 32.360 31.700 0.007 0.000 0.823 386 G N 1.628 110.434 108.800 0.009 0.000 2.205 386 G HA2 -0.222 3.744 3.960 0.010 0.000 0.261 386 G HA3 -0.222 3.744 3.960 0.010 0.000 0.261 386 G C 0.451 175.357 174.900 0.010 0.000 0.980 386 G CA 0.080 45.184 45.100 0.007 0.000 0.632 386 G HN 0.866 nan 8.290 nan 0.000 0.533 387 A N -0.033 122.795 122.820 0.014 0.000 2.340 387 A HA 0.702 5.028 4.320 0.010 0.000 0.268 387 A C 0.224 177.816 177.584 0.013 0.000 1.100 387 A CA 0.136 52.183 52.037 0.017 0.000 0.803 387 A CB 0.562 19.578 19.000 0.026 0.000 1.043 387 A HN 0.301 nan 8.150 nan 0.000 0.488 388 Q N 1.916 121.723 119.800 0.012 0.000 2.320 388 Q HA 0.319 4.666 4.340 0.010 0.000 0.268 388 Q C -0.854 175.149 176.000 0.005 0.000 1.023 388 Q CA -0.537 55.269 55.803 0.005 0.000 0.744 388 Q CB 1.615 30.354 28.738 0.002 0.000 1.246 388 Q HN 0.631 nan 8.270 nan 0.000 0.462 389 I N 2.286 122.855 120.570 -0.002 0.000 2.496 389 I HA 0.137 4.313 4.170 0.010 0.000 0.285 389 I C 0.584 176.683 176.117 -0.030 0.000 1.080 389 I CA 0.194 61.497 61.300 0.005 0.000 1.404 389 I CB 0.242 38.252 38.000 0.017 0.000 1.403 389 I HN 0.377 nan 8.210 nan 0.000 0.539 390 Q N 5.658 125.473 119.800 0.024 0.000 2.337 390 Q HA 0.442 4.788 4.340 0.010 0.000 0.266 390 Q C -0.831 175.274 176.000 0.175 0.000 1.023 390 Q CA -0.623 55.201 55.803 0.035 0.000 0.829 390 Q CB 2.542 31.309 28.738 0.048 0.000 1.306 390 Q HN 0.602 nan 8.270 nan 0.000 0.449 391 H N 0.780 119.915 119.070 0.108 0.000 2.508 391 H HA 0.429 5.000 4.556 0.025 0.000 0.344 391 H C -0.397 175.016 175.328 0.142 0.000 1.192 391 H CA -0.905 55.235 56.048 0.152 0.000 1.290 391 H CB 1.562 31.485 29.762 0.269 0.000 1.571 391 H HN 0.429 nan 8.280 nan 0.000 0.555 392 K N 0.254 120.824 120.400 0.284 0.000 2.375 392 K HA 0.550 4.876 4.320 0.010 0.000 0.249 392 K C -1.154 175.602 176.600 0.259 0.000 0.942 392 K CA -0.934 55.484 56.287 0.218 0.000 0.806 392 K CB 2.468 35.058 32.500 0.150 0.000 1.227 392 K HN 0.361 nan 8.250 nan 0.000 0.430 393 S N 0.665 116.523 115.700 0.263 0.000 2.503 393 S HA 0.881 5.357 4.470 0.010 0.000 0.301 393 S C -0.451 174.329 174.600 0.301 0.000 1.087 393 S CA 0.199 58.598 58.200 0.332 0.000 1.042 393 S CB 1.297 64.731 63.200 0.391 0.000 1.043 393 S HN 1.019 nan 8.310 nan 0.000 0.489 394 G N 2.777 111.750 108.800 0.287 0.000 2.392 394 G HA2 0.215 4.181 3.960 0.010 0.000 0.260 394 G HA3 0.215 4.181 3.960 0.010 0.000 0.260 394 G C 0.338 175.327 174.900 0.149 0.000 1.226 394 G CA -0.313 44.928 45.100 0.235 0.000 0.913 394 G HN 0.615 nan 8.290 nan 0.000 0.483 395 I N -0.140 120.535 120.570 0.175 0.000 2.226 395 I HA -0.021 4.155 4.170 0.010 0.000 0.245 395 I C 0.487 176.610 176.117 0.009 0.000 1.100 395 I CA 1.259 62.592 61.300 0.055 0.000 1.374 395 I CB -0.143 37.880 38.000 0.039 0.000 1.057 395 I HN -0.001 nan 8.210 nan 0.000 0.413 396 V N 1.068 121.021 119.914 0.066 0.000 2.380 396 V HA 0.235 4.361 4.120 0.010 0.000 0.286 396 V C 0.015 176.171 176.094 0.103 0.000 1.015 396 V CA -0.515 61.819 62.300 0.058 0.000 0.834 396 V CB 1.261 33.130 31.823 0.076 0.000 1.009 396 V HN 0.095 nan 8.190 nan 0.000 0.428 397 S N 2.680 118.440 115.700 0.101 0.000 2.614 397 S HA 0.829 5.306 4.470 0.010 0.000 0.265 397 S C 0.587 175.339 174.600 0.253 0.000 1.303 397 S CA 0.314 58.626 58.200 0.187 0.000 1.000 397 S CB 1.569 64.861 63.200 0.153 0.000 0.935 397 S HN 1.135 nan 8.310 nan 0.000 0.551 398 G N -0.553 108.364 108.800 0.195 0.000 2.561 398 G HA2 0.505 4.471 3.960 0.010 0.000 0.310 398 G HA3 0.505 4.471 3.960 0.010 0.000 0.310 398 G C -1.881 172.799 174.900 -0.366 0.000 1.292 398 G CA -0.544 44.440 45.100 -0.193 0.000 0.811 398 G HN 0.629 nan 8.290 nan 0.000 0.482 399 V N 1.119 120.735 119.914 -0.497 0.000 2.417 399 V HA 0.293 4.420 4.120 0.010 0.000 0.291 399 V C 1.117 177.169 176.094 -0.070 0.000 1.024 399 V CA -0.338 61.812 62.300 -0.249 0.000 0.861 399 V CB 1.268 32.877 31.823 -0.358 0.000 0.985 399 V HN 0.869 nan 8.190 nan 0.000 0.436 400 Q N 2.925 122.742 119.800 0.029 0.000 2.020 400 Q HA 0.076 4.422 4.340 0.010 0.000 0.202 400 Q C 0.654 176.669 176.000 0.024 0.000 0.982 400 Q CA 1.689 57.511 55.803 0.033 0.000 0.838 400 Q CB 0.205 28.975 28.738 0.055 0.000 0.899 400 Q HN 0.902 nan 8.270 nan 0.000 0.423 401 A N 0.004 122.845 122.820 0.034 0.000 2.566 401 A HA 0.526 4.852 4.320 0.010 0.000 0.297 401 A C -1.904 175.713 177.584 0.055 0.000 1.059 401 A CA -0.621 51.442 52.037 0.042 0.000 0.691 401 A CB 1.509 20.534 19.000 0.042 0.000 1.282 401 A HN 0.118 nan 8.150 nan 0.000 0.401 402 L N 3.456 124.728 121.223 0.082 0.000 2.470 402 L HA 0.501 4.847 4.340 0.010 0.000 0.253 402 L C -2.579 174.370 176.870 0.131 0.000 1.163 402 L CA -1.673 53.224 54.840 0.095 0.000 0.932 402 L CB 1.629 43.746 42.059 0.098 0.000 1.213 402 L HN 0.445 nan 8.230 nan 0.000 0.485 403 P HA 0.233 nan 4.420 nan 0.000 0.282 403 P C -0.955 176.429 177.300 0.140 0.000 1.274 403 P CA 0.026 63.193 63.100 0.112 0.000 0.770 403 P CB 1.037 32.779 31.700 0.070 0.000 0.867 404 L N 3.967 125.316 121.223 0.211 0.000 2.333 404 L HA 0.723 5.069 4.340 0.010 0.000 0.269 404 L C 0.472 177.494 176.870 0.254 0.000 1.010 404 L CA -1.231 53.795 54.840 0.310 0.000 0.818 404 L CB 2.181 44.520 42.059 0.466 0.000 1.306 404 L HN 0.217 nan 8.230 nan 0.000 0.430 405 V N -1.390 118.704 119.914 0.301 0.000 3.007 405 V HA 0.804 4.931 4.120 0.010 0.000 0.311 405 V C -1.616 174.702 176.094 0.373 0.000 1.120 405 V CA -0.615 61.733 62.300 0.081 0.000 0.980 405 V CB 1.748 33.574 31.823 0.006 0.000 1.033 405 V HN 0.982 nan 8.190 nan 0.000 0.429 406 W N 0.574 121.947 121.300 0.121 0.000 3.059 406 W HA 0.745 5.410 4.660 0.009 0.000 0.329 406 W C -1.771 174.786 176.519 0.062 0.000 1.246 406 W CA -0.666 56.748 57.345 0.116 0.000 1.190 406 W CB 0.929 30.481 29.460 0.152 0.000 1.423 406 W HN 0.666 nan 8.180 nan 0.000 0.571 407 D N 1.872 122.444 120.400 0.287 0.000 2.313 407 D HA 0.364 5.010 4.640 0.010 0.000 0.239 407 D C -1.541 174.908 176.300 0.248 0.000 1.142 407 D CA -2.465 51.627 54.000 0.154 0.000 0.847 407 D CB 2.028 42.896 40.800 0.113 0.000 1.082 407 D HN 0.048 nan 8.370 nan 0.000 0.480 408 P HA -0.096 nan 4.420 nan 0.000 0.219 408 P C 0.812 178.188 177.300 0.127 0.000 1.146 408 P CA 1.095 64.318 63.100 0.205 0.000 0.808 408 P CB 0.242 32.003 31.700 0.102 0.000 0.779 409 A N -0.718 122.155 122.820 0.089 0.000 2.168 409 A HA -0.087 4.239 4.320 0.010 0.000 0.215 409 A C 1.901 179.520 177.584 0.059 0.000 1.152 409 A CA 1.824 53.896 52.037 0.059 0.000 0.716 409 A CB -1.469 17.556 19.000 0.042 0.000 0.794 409 A HN 0.335 nan 8.150 nan 0.000 0.465 410 T N -2.703 111.901 114.554 0.084 0.000 3.069 410 T HA 0.191 4.547 4.350 0.010 0.000 0.252 410 T C 0.752 175.480 174.700 0.047 0.000 1.053 410 T CA 0.571 62.712 62.100 0.068 0.000 0.964 410 T CB -0.683 68.237 68.868 0.087 0.000 1.005 410 T HN 0.455 nan 8.240 nan 0.000 0.532 411 T N 0.159 114.739 114.554 0.042 0.000 2.912 411 T HA 0.614 4.970 4.350 0.010 0.000 0.280 411 T C -0.730 173.952 174.700 -0.031 0.000 0.989 411 T CA -1.035 61.049 62.100 -0.026 0.000 0.995 411 T CB 1.613 70.448 68.868 -0.056 0.000 1.077 411 T HN 0.518 nan 8.240 nan 0.000 0.531 412 K N 0.090 120.450 120.400 -0.066 0.000 2.601 412 K HA 0.657 4.983 4.320 0.010 0.000 0.249 412 K C -0.892 175.669 176.600 -0.066 0.000 0.966 412 K CA -1.046 55.212 56.287 -0.049 0.000 0.827 412 K CB 1.701 34.180 32.500 -0.035 0.000 1.178 412 K HN 0.729 nan 8.250 nan 0.000 0.437 413 A N 3.556 126.347 122.820 -0.049 0.000 2.444 413 A HA 0.447 4.773 4.320 0.010 0.000 0.273 413 A C -0.078 177.483 177.584 -0.039 0.000 1.136 413 A CA -0.205 51.803 52.037 -0.049 0.000 0.799 413 A CB 0.049 19.030 19.000 -0.031 0.000 1.081 413 A HN 0.533 nan 8.150 nan 0.000 0.509 414 V N 0.000 119.887 119.914 -0.045 0.000 2.409 414 V HA 0.000 4.126 4.120 0.010 0.000 0.244 414 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 414 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556