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 1hb4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.208 63.200 0.013 0.000 0.593 4 V N 2.974 122.899 119.914 0.018 0.000 2.370 4 V HA 0.809 4.930 4.120 0.001 0.000 0.283 4 V C 0.904 177.009 176.094 0.019 0.000 1.023 4 V CA 0.096 62.411 62.300 0.025 0.000 0.857 4 V CB 0.915 32.755 31.823 0.029 0.000 0.985 4 V HN 0.652 nan 8.190 nan 0.000 0.443 5 S N 4.126 119.838 115.700 0.020 0.000 2.585 5 S HA 0.385 4.856 4.470 0.001 0.000 0.273 5 S C 0.272 174.879 174.600 0.012 0.000 1.339 5 S CA -0.147 58.061 58.200 0.013 0.000 1.028 5 S CB 0.363 63.569 63.200 0.011 0.000 0.906 5 S HN 0.661 nan 8.310 nan 0.000 0.528 6 K N 1.381 121.786 120.400 0.008 0.000 2.276 6 K HA 0.501 4.821 4.320 0.001 0.000 0.283 6 K C 0.017 176.621 176.600 0.007 0.000 1.044 6 K CA -0.279 56.012 56.287 0.006 0.000 0.944 6 K CB 0.713 33.217 32.500 0.008 0.000 1.012 6 K HN 0.727 nan 8.250 nan 0.000 0.472 7 A N 4.181 127.001 122.820 -0.000 0.000 2.407 7 A HA 0.150 4.471 4.320 0.001 0.000 0.248 7 A C -0.280 177.316 177.584 0.020 0.000 1.082 7 A CA -0.522 51.516 52.037 0.001 0.000 0.785 7 A CB 0.126 19.107 19.000 -0.032 0.000 1.020 7 A HN 0.831 nan 8.150 nan 0.000 0.489 8 N N 1.330 120.048 118.700 0.031 0.000 2.399 8 N HA 0.294 5.034 4.740 0.001 0.000 0.259 8 N C -1.075 174.480 175.510 0.075 0.000 1.160 8 N CA 0.165 53.244 53.050 0.047 0.000 0.946 8 N CB 1.084 39.593 38.487 0.037 0.000 1.156 8 N HN 0.280 nan 8.380 nan 0.000 0.489 9 V N 4.825 124.799 119.914 0.099 0.000 2.327 9 V HA 0.260 4.381 4.120 0.001 0.000 0.272 9 V C -2.056 174.159 176.094 0.201 0.000 1.019 9 V CA -1.536 60.853 62.300 0.150 0.000 0.814 9 V CB 1.362 33.261 31.823 0.125 0.000 1.040 9 V HN 0.433 nan 8.190 nan 0.000 0.440 10 P HA 0.260 nan 4.420 nan 0.000 0.272 10 P C -0.549 176.901 177.300 0.250 0.000 1.223 10 P CA -0.260 62.938 63.100 0.164 0.000 0.784 10 P CB 0.862 32.616 31.700 0.090 0.000 0.923 11 K N 2.295 122.817 120.400 0.203 0.000 2.253 11 K HA 0.466 4.786 4.320 0.001 0.000 0.277 11 K C -0.197 176.509 176.600 0.178 0.000 1.053 11 K CA -0.359 56.072 56.287 0.240 0.000 0.892 11 K CB 0.608 33.206 32.500 0.163 0.000 1.102 11 K HN 0.417 nan 8.250 nan 0.000 0.469 12 I N 2.285 122.990 120.570 0.225 0.000 2.362 12 I HA 0.060 4.230 4.170 0.001 0.000 0.289 12 I C -0.112 176.098 176.117 0.154 0.000 0.994 12 I CA -0.842 60.525 61.300 0.112 0.000 1.158 12 I CB 1.424 39.395 38.000 -0.050 0.000 1.315 12 I HN 0.528 nan 8.210 nan 0.000 0.451 13 D N 6.543 127.003 120.400 0.099 0.000 2.344 13 D HA 0.055 4.695 4.640 0.001 0.000 0.253 13 D C 0.847 177.216 176.300 0.115 0.000 1.255 13 D CA -0.151 53.917 54.000 0.113 0.000 0.894 13 D CB 1.378 42.223 40.800 0.076 0.000 1.067 13 D HN 0.383 nan 8.370 nan 0.000 0.492 14 V N 1.895 121.916 119.914 0.178 0.000 3.633 14 V HA 0.008 4.129 4.120 0.001 0.000 0.283 14 V C 1.896 178.124 176.094 0.223 0.000 1.305 14 V CA 0.687 63.087 62.300 0.167 0.000 1.153 14 V CB -0.674 31.276 31.823 0.212 0.000 0.950 14 V HN 0.488 nan 8.190 nan 0.000 0.432 15 S N 1.556 117.406 115.700 0.250 0.000 2.383 15 S HA -0.061 4.409 4.470 0.001 0.000 0.229 15 S C 0.031 174.795 174.600 0.273 0.000 1.030 15 S CA 1.635 60.028 58.200 0.321 0.000 1.002 15 S CB -1.921 61.385 63.200 0.177 0.000 0.829 15 S HN 0.586 nan 8.310 nan 0.000 0.467 16 P HA 0.042 nan 4.420 nan 0.000 0.222 16 P C 1.176 178.524 177.300 0.080 0.000 1.147 16 P CA 0.737 63.899 63.100 0.104 0.000 0.790 16 P CB -0.254 31.480 31.700 0.057 0.000 0.780 17 L N -3.012 118.226 121.223 0.025 0.000 2.551 17 L HA -0.028 4.313 4.340 0.001 0.000 0.228 17 L C 1.542 178.301 176.870 -0.183 0.000 1.153 17 L CA 0.830 55.608 54.840 -0.104 0.000 0.851 17 L CB -0.671 41.268 42.059 -0.200 0.000 0.959 17 L HN -0.045 nan 8.230 nan 0.000 0.451 18 F N -0.459 119.525 119.950 0.058 0.000 2.776 18 F HA 0.194 4.724 4.527 0.004 0.000 0.300 18 F C 1.667 177.496 175.800 0.048 0.000 1.116 18 F CA -0.075 57.959 58.000 0.057 0.000 1.375 18 F CB 0.086 39.120 39.000 0.056 0.000 1.109 18 F HN -0.028 nan 8.300 nan 0.000 0.585 19 G N -0.130 108.782 108.800 0.187 0.000 2.971 19 G HA2 0.333 4.293 3.960 0.001 0.000 0.235 19 G HA3 0.333 4.293 3.960 0.001 0.000 0.235 19 G C -0.793 174.154 174.900 0.079 0.000 1.351 19 G CA -0.299 44.875 45.100 0.125 0.000 1.039 19 G HN 0.179 nan 8.290 nan 0.000 0.563 20 D N -1.509 118.928 120.400 0.062 0.000 2.538 20 D HA 0.139 4.780 4.640 0.001 0.000 0.231 20 D C -0.343 175.978 176.300 0.035 0.000 1.229 20 D CA -0.319 53.708 54.000 0.045 0.000 0.828 20 D CB 0.869 41.693 40.800 0.040 0.000 1.035 20 D HN 0.126 nan 8.370 nan 0.000 0.495 21 D N 1.441 121.863 120.400 0.037 0.000 2.453 21 D HA 0.010 4.651 4.640 0.001 0.000 0.223 21 D C 1.149 177.463 176.300 0.023 0.000 1.183 21 D CA -0.136 53.881 54.000 0.028 0.000 0.933 21 D CB 0.926 41.743 40.800 0.030 0.000 1.038 21 D HN -0.070 nan 8.370 nan 0.000 0.513 22 Q N 2.663 122.474 119.800 0.018 0.000 2.096 22 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 22 Q C 1.844 177.850 176.000 0.010 0.000 0.982 22 Q CA 1.444 57.255 55.803 0.014 0.000 0.850 22 Q CB -0.566 28.179 28.738 0.011 0.000 0.901 22 Q HN 0.612 nan 8.270 nan 0.000 0.422 23 A N 1.343 124.168 122.820 0.008 0.000 1.902 23 A HA -0.065 4.256 4.320 0.001 0.000 0.217 23 A C 2.397 179.984 177.584 0.005 0.000 1.181 23 A CA 2.002 54.042 52.037 0.005 0.000 0.623 23 A CB -0.748 18.255 19.000 0.005 0.000 0.818 23 A HN 0.375 nan 8.150 nan 0.000 0.443 24 A N -0.081 122.744 122.820 0.010 0.000 1.908 24 A HA -0.192 4.128 4.320 0.001 0.000 0.218 24 A C 2.095 179.682 177.584 0.006 0.000 1.181 24 A CA 1.964 54.007 52.037 0.011 0.000 0.627 24 A CB -0.445 18.568 19.000 0.021 0.000 0.818 24 A HN 0.559 nan 8.150 nan 0.000 0.445 25 K N -0.977 119.427 120.400 0.008 0.000 2.097 25 K HA -0.048 4.273 4.320 0.001 0.000 0.206 25 K C 2.039 178.634 176.600 -0.009 0.000 1.049 25 K CA 1.423 57.710 56.287 0.000 0.000 0.933 25 K CB -0.219 32.285 32.500 0.006 0.000 0.717 25 K HN 0.344 nan 8.250 nan 0.000 0.442 26 M N 0.560 120.157 119.600 -0.005 0.000 2.159 26 M HA -0.121 4.360 4.480 0.001 0.000 0.263 26 M C 1.896 178.184 176.300 -0.019 0.000 1.063 26 M CA 1.598 56.893 55.300 -0.009 0.000 1.110 26 M CB -0.698 31.900 32.600 -0.004 0.000 1.374 26 M HN 0.113 nan 8.290 nan 0.000 0.411 27 R N -0.588 119.901 120.500 -0.018 0.000 2.115 27 R HA -0.055 4.285 4.340 0.001 0.000 0.230 27 R C 2.215 178.486 176.300 -0.048 0.000 1.111 27 R CA 0.934 57.018 56.100 -0.026 0.000 0.976 27 R CB -0.335 29.955 30.300 -0.016 0.000 0.870 27 R HN 0.216 nan 8.270 nan 0.000 0.445 28 V N 0.882 120.766 119.914 -0.050 0.000 2.358 28 V HA -0.191 3.929 4.120 0.001 0.000 0.246 28 V C 2.453 178.464 176.094 -0.139 0.000 1.047 28 V CA 1.844 64.092 62.300 -0.088 0.000 1.035 28 V CB -0.650 31.134 31.823 -0.064 0.000 0.658 28 V HN 0.359 nan 8.190 nan 0.000 0.452 29 A N -0.453 122.309 122.820 -0.096 0.000 1.908 29 A HA -0.308 4.012 4.320 0.001 0.000 0.218 29 A C 2.264 179.788 177.584 -0.100 0.000 1.181 29 A CA 2.100 54.080 52.037 -0.095 0.000 0.627 29 A CB -0.581 18.404 19.000 -0.024 0.000 0.818 29 A HN 0.511 nan 8.150 nan 0.000 0.445 30 Q N -0.138 119.619 119.800 -0.071 0.000 2.124 30 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 30 Q C 2.083 178.015 176.000 -0.114 0.000 0.977 30 Q CA 2.176 57.944 55.803 -0.058 0.000 0.850 30 Q CB -0.309 28.408 28.738 -0.035 0.000 0.901 30 Q HN 0.831 nan 8.270 nan 0.000 0.429 31 Q N -0.198 119.505 119.800 -0.160 0.000 2.124 31 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 31 Q C 2.280 178.055 176.000 -0.375 0.000 0.977 31 Q CA 1.312 56.982 55.803 -0.221 0.000 0.850 31 Q CB -0.041 28.569 28.738 -0.213 0.000 0.901 31 Q HN 0.410 nan 8.270 nan 0.000 0.429 32 I N 0.763 121.041 120.570 -0.486 0.000 2.252 32 I HA -0.265 3.906 4.170 0.001 0.000 0.245 32 I C 2.029 177.844 176.117 -0.504 0.000 1.102 32 I CA 1.323 62.195 61.300 -0.714 0.000 1.385 32 I CB -0.203 37.332 38.000 -0.775 0.000 1.064 32 I HN 0.224 nan 8.210 nan 0.000 0.414 33 D N 0.950 121.188 120.400 -0.270 0.000 2.104 33 D HA -0.207 4.434 4.640 0.001 0.000 0.194 33 D C 2.189 178.377 176.300 -0.188 0.000 0.994 33 D CA 1.652 55.577 54.000 -0.125 0.000 0.830 33 D CB 0.067 40.922 40.800 0.093 0.000 0.959 33 D HN 0.299 nan 8.370 nan 0.000 0.452 34 A N 0.464 123.192 122.820 -0.152 0.000 1.877 34 A HA 0.006 4.327 4.320 0.001 0.000 0.216 34 A C 2.401 179.898 177.584 -0.145 0.000 1.186 34 A CA 2.337 54.303 52.037 -0.118 0.000 0.620 34 A CB -1.216 17.732 19.000 -0.088 0.000 0.822 34 A HN 0.350 nan 8.150 nan 0.000 0.443 35 A N -0.642 122.064 122.820 -0.190 0.000 1.933 35 A HA -0.048 4.272 4.320 0.001 0.000 0.218 35 A C 2.393 179.890 177.584 -0.145 0.000 1.175 35 A CA 2.012 53.978 52.037 -0.119 0.000 0.628 35 A CB -0.780 18.160 19.000 -0.099 0.000 0.814 35 A HN 0.461 nan 8.150 nan 0.000 0.444 36 S N -0.472 115.036 115.700 -0.321 0.000 2.423 36 S HA -0.091 4.379 4.470 0.001 0.000 0.231 36 S C 1.867 176.267 174.600 -0.332 0.000 1.014 36 S CA 1.247 59.178 58.200 -0.449 0.000 0.965 36 S CB -0.198 62.307 63.200 -1.158 0.000 0.785 36 S HN 0.634 nan 8.310 nan 0.000 0.495 37 R N 0.460 120.799 120.500 -0.268 0.000 2.276 37 R HA 0.161 4.502 4.340 0.001 0.000 0.196 37 R C 1.255 177.501 176.300 -0.090 0.000 0.961 37 R CA 0.547 56.547 56.100 -0.166 0.000 1.024 37 R CB 0.068 30.279 30.300 -0.147 0.000 0.940 37 R HN 0.293 nan 8.270 nan 0.000 0.480 38 D N -0.405 119.950 120.400 -0.074 0.000 2.626 38 D HA -0.052 4.588 4.640 0.001 0.000 0.260 38 D C 1.658 177.955 176.300 -0.005 0.000 1.281 38 D CA 1.373 55.356 54.000 -0.029 0.000 1.098 38 D CB -0.191 40.599 40.800 -0.017 0.000 0.923 38 D HN -0.036 nan 8.370 nan 0.000 0.233 39 T N -3.042 111.532 114.554 0.034 0.000 3.023 39 T HA 0.260 4.610 4.350 0.001 0.000 0.266 39 T C 1.566 176.340 174.700 0.123 0.000 1.093 39 T CA 1.230 63.383 62.100 0.089 0.000 1.129 39 T CB -0.016 68.932 68.868 0.133 0.000 0.899 39 T HN 0.606 nan 8.240 nan 0.000 0.491 40 G N 0.359 109.182 108.800 0.039 0.000 2.176 40 G HA2 -0.129 3.832 3.960 0.001 0.000 0.232 40 G HA3 -0.129 3.832 3.960 0.001 0.000 0.232 40 G C -0.152 174.613 174.900 -0.224 0.000 0.986 40 G CA -0.133 44.908 45.100 -0.097 0.000 0.643 40 G HN 0.552 nan 8.290 nan 0.000 0.522 41 F N 0.037 119.975 119.950 -0.021 0.000 2.563 41 F HA 0.817 5.344 4.527 0.000 0.000 0.316 41 F C 0.123 175.951 175.800 0.048 0.000 1.076 41 F CA -1.132 56.823 58.000 -0.075 0.000 0.921 41 F CB 1.880 40.785 39.000 -0.159 0.000 1.209 41 F HN 0.254 nan 8.300 nan 0.000 0.462 42 F N -0.221 119.742 119.950 0.022 0.000 2.668 42 F HA 0.639 5.167 4.527 0.000 0.000 0.309 42 F C -2.231 173.531 175.800 -0.063 0.000 1.117 42 F CA -1.738 56.261 58.000 -0.002 0.000 0.951 42 F CB 1.064 40.059 39.000 -0.007 0.000 1.323 42 F HN 0.328 nan 8.300 nan 0.000 0.451 43 Y N 1.876 122.329 120.300 0.255 0.000 2.326 43 Y HA 0.646 5.196 4.550 0.001 0.000 0.337 43 Y C 0.381 176.480 175.900 0.331 0.000 1.023 43 Y CA -0.712 57.490 58.100 0.169 0.000 1.143 43 Y CB 1.741 40.291 38.460 0.150 0.000 1.183 43 Y HN 0.952 nan 8.280 nan 0.000 0.485 44 A N 4.466 127.542 122.820 0.427 0.000 2.354 44 A HA 0.571 4.891 4.320 0.001 0.000 0.281 44 A C -0.356 177.550 177.584 0.536 0.000 1.174 44 A CA -0.446 51.888 52.037 0.495 0.000 0.828 44 A CB -0.388 18.855 19.000 0.405 0.000 1.099 44 A HN 0.646 nan 8.150 nan 0.000 0.516 45 V N 0.811 120.972 119.914 0.412 0.000 3.019 45 V HA 0.613 4.733 4.120 0.001 0.000 0.317 45 V C 0.217 176.420 176.094 0.181 0.000 1.094 45 V CA -1.019 61.460 62.300 0.299 0.000 1.000 45 V CB 1.491 33.424 31.823 0.184 0.000 1.060 45 V HN 0.927 nan 8.190 nan 0.000 0.443 46 N N 1.082 119.773 118.700 -0.016 0.000 2.740 46 N HA -0.226 4.514 4.740 0.001 0.000 0.248 46 N C 0.559 176.087 175.510 0.030 0.000 1.062 46 N CA 1.386 54.407 53.050 -0.048 0.000 0.704 46 N CB -1.313 37.197 38.487 0.038 0.000 0.968 46 N HN 1.237 nan 8.380 nan 0.000 0.547 47 H N -2.460 116.738 119.070 0.213 0.000 2.551 47 H HA 0.365 4.921 4.556 0.000 0.000 0.266 47 H C 1.726 177.110 175.328 0.094 0.000 0.964 47 H CA 1.037 57.238 56.048 0.256 0.000 1.180 47 H CB 0.030 29.978 29.762 0.310 0.000 1.408 47 H HN 0.344 nan 8.280 nan 0.000 0.563 48 G N 0.481 109.278 108.800 -0.005 0.000 2.179 48 G HA2 -0.296 3.664 3.960 0.001 0.000 0.260 48 G HA3 -0.296 3.664 3.960 0.001 0.000 0.260 48 G C 0.151 175.138 174.900 0.145 0.000 0.977 48 G CA 0.329 45.417 45.100 -0.021 0.000 0.641 48 G HN 0.450 nan 8.290 nan 0.000 0.533 49 I N 0.902 121.752 120.570 0.467 0.000 2.396 49 I HA 0.210 4.380 4.170 0.001 0.000 0.292 49 I C 0.343 176.663 176.117 0.338 0.000 0.999 49 I CA -0.870 60.655 61.300 0.374 0.000 1.310 49 I CB 1.249 39.493 38.000 0.407 0.000 1.404 49 I HN 0.037 nan 8.210 nan 0.000 0.496 50 N N 5.736 124.567 118.700 0.218 0.000 2.605 50 N HA 0.040 4.781 4.740 0.001 0.000 0.258 50 N C 0.741 176.314 175.510 0.104 0.000 1.156 50 N CA -0.182 52.960 53.050 0.152 0.000 1.008 50 N CB 0.841 39.405 38.487 0.129 0.000 1.354 50 N HN 0.534 nan 8.380 nan 0.000 0.509 51 V N 1.077 121.014 119.914 0.039 0.000 2.719 51 V HA -0.061 4.060 4.120 0.001 0.000 0.252 51 V C 2.096 178.024 176.094 -0.278 0.000 1.065 51 V CA 0.905 63.038 62.300 -0.279 0.000 1.086 51 V CB -0.426 31.081 31.823 -0.527 0.000 0.700 51 V HN 0.484 nan 8.190 nan 0.000 0.467 52 Q N 1.485 121.239 119.800 -0.077 0.000 2.079 52 Q HA -0.223 4.117 4.340 0.001 0.000 0.200 52 Q C 2.480 178.450 176.000 -0.050 0.000 0.974 52 Q CA 2.296 58.078 55.803 -0.036 0.000 0.840 52 Q CB -0.199 28.544 28.738 0.009 0.000 0.898 52 Q HN 0.742 nan 8.270 nan 0.000 0.430 53 R N 0.006 120.491 120.500 -0.026 0.000 2.075 53 R HA -0.136 4.204 4.340 0.001 0.000 0.232 53 R C 2.527 178.765 176.300 -0.103 0.000 1.126 53 R CA 1.139 57.212 56.100 -0.046 0.000 0.963 53 R CB -0.346 29.977 30.300 0.037 0.000 0.858 53 R HN 0.275 nan 8.270 nan 0.000 0.435 54 L N 0.380 121.605 121.223 0.002 0.000 2.013 54 L HA -0.176 4.165 4.340 0.001 0.000 0.212 54 L C 2.254 179.056 176.870 -0.113 0.000 1.073 54 L CA 2.397 57.241 54.840 0.007 0.000 0.753 54 L CB -0.910 41.015 42.059 -0.223 0.000 0.890 54 L HN 0.177 nan 8.230 nan 0.000 0.432 55 S N -1.494 114.124 115.700 -0.137 0.000 2.383 55 S HA -0.244 4.227 4.470 0.001 0.000 0.227 55 S C 2.015 176.614 174.600 -0.003 0.000 1.026 55 S CA 1.380 59.575 58.200 -0.008 0.000 0.981 55 S CB -0.323 62.920 63.200 0.072 0.000 0.818 55 S HN 0.697 nan 8.310 nan 0.000 0.472 56 Q N 1.206 120.971 119.800 -0.059 0.000 2.079 56 Q HA 0.007 4.347 4.340 0.001 0.000 0.200 56 Q C 2.003 177.942 176.000 -0.101 0.000 0.974 56 Q CA 1.576 57.341 55.803 -0.063 0.000 0.840 56 Q CB -0.191 28.499 28.738 -0.079 0.000 0.898 56 Q HN 0.280 nan 8.270 nan 0.000 0.430 57 K N -0.548 119.708 120.400 -0.240 0.000 2.097 57 K HA -0.032 4.288 4.320 0.001 0.000 0.205 57 K C 2.129 178.713 176.600 -0.027 0.000 1.050 57 K CA 1.618 57.733 56.287 -0.286 0.000 0.938 57 K CB -0.633 31.294 32.500 -0.953 0.000 0.718 57 K HN 0.267 nan 8.250 nan 0.000 0.442 58 T N 1.560 116.124 114.554 0.016 0.000 2.821 58 T HA -0.119 4.231 4.350 0.001 0.000 0.267 58 T C 1.922 176.673 174.700 0.086 0.000 1.046 58 T CA 1.390 63.549 62.100 0.097 0.000 1.139 58 T CB 0.014 68.950 68.868 0.113 0.000 0.871 58 T HN 0.303 nan 8.240 nan 0.000 0.454 59 K N 1.141 121.603 120.400 0.103 0.000 2.057 59 K HA -0.138 4.182 4.320 0.001 0.000 0.207 59 K C 2.147 178.797 176.600 0.085 0.000 1.049 59 K CA 1.469 57.832 56.287 0.127 0.000 0.931 59 K CB -0.042 32.511 32.500 0.089 0.000 0.714 59 K HN 0.375 nan 8.250 nan 0.000 0.440 60 E N -0.241 119.990 120.200 0.052 0.000 2.085 60 E HA -0.212 4.138 4.350 0.001 0.000 0.194 60 E C 1.812 178.444 176.600 0.054 0.000 0.994 60 E CA 1.442 57.865 56.400 0.037 0.000 0.801 60 E CB -0.227 29.487 29.700 0.024 0.000 0.743 60 E HN 0.337 nan 8.360 nan 0.000 0.453 61 F N 1.041 120.918 119.950 -0.121 0.000 2.075 61 F HA -0.183 4.343 4.527 -0.001 0.000 0.297 61 F C 2.042 177.757 175.800 -0.141 0.000 1.113 61 F CA 1.968 59.802 58.000 -0.278 0.000 1.218 61 F CB -0.456 38.121 39.000 -0.705 0.000 0.984 61 F HN 0.025 nan 8.300 nan 0.000 0.472 62 H N -0.982 117.975 119.070 -0.189 0.000 2.421 62 H HA -0.129 4.428 4.556 0.001 0.000 0.298 62 H C 1.776 176.981 175.328 -0.206 0.000 1.087 62 H CA 1.404 57.301 56.048 -0.251 0.000 1.330 62 H CB 0.013 29.782 29.762 0.013 0.000 1.388 62 H HN 0.208 nan 8.280 nan 0.000 0.526 63 M N -0.008 119.595 119.600 0.004 0.000 2.556 63 M HA 0.038 4.519 4.480 0.001 0.000 0.245 63 M C 1.760 178.016 176.300 -0.073 0.000 1.128 63 M CA 0.548 55.834 55.300 -0.023 0.000 1.069 63 M CB -0.131 32.475 32.600 0.009 0.000 1.469 63 M HN 0.243 nan 8.290 nan 0.000 0.494 64 S N -0.908 114.725 115.700 -0.111 0.000 2.524 64 S HA 0.235 4.706 4.470 0.001 0.000 0.222 64 S C 0.738 175.264 174.600 -0.124 0.000 1.040 64 S CA -0.515 57.613 58.200 -0.119 0.000 0.915 64 S CB 0.201 63.311 63.200 -0.150 0.000 0.831 64 S HN 0.399 nan 8.310 nan 0.000 0.492 65 I N 4.084 124.542 120.570 -0.187 0.000 2.752 65 I HA 0.167 4.338 4.170 0.001 0.000 0.287 65 I C 0.413 176.394 176.117 -0.226 0.000 1.188 65 I CA 0.315 61.470 61.300 -0.241 0.000 1.427 65 I CB 1.041 38.650 38.000 -0.653 0.000 1.365 65 I HN 0.442 nan 8.210 nan 0.000 0.585 66 T N 3.770 118.217 114.554 -0.178 0.000 2.944 66 T HA 0.478 4.829 4.350 0.001 0.000 0.284 66 T C -1.941 172.637 174.700 -0.203 0.000 1.010 66 T CA -1.699 60.309 62.100 -0.153 0.000 1.025 66 T CB 1.451 70.270 68.868 -0.082 0.000 1.079 66 T HN 0.362 nan 8.240 nan 0.000 0.516 67 P HA -0.101 nan 4.420 nan 0.000 0.216 67 P C 1.420 178.648 177.300 -0.120 0.000 1.150 67 P CA 1.009 63.986 63.100 -0.206 0.000 0.837 67 P CB 0.114 31.757 31.700 -0.094 0.000 0.786 68 E N 0.313 120.518 120.200 0.009 0.000 2.051 68 E HA -0.234 4.117 4.350 0.001 0.000 0.192 68 E C 1.780 178.425 176.600 0.074 0.000 0.991 68 E CA 1.233 57.700 56.400 0.111 0.000 0.799 68 E CB -0.226 29.519 29.700 0.076 0.000 0.748 68 E HN 0.296 nan 8.360 nan 0.000 0.449 69 E N 0.379 120.565 120.200 -0.024 0.000 2.110 69 E HA -0.180 4.171 4.350 0.001 0.000 0.193 69 E C 2.144 178.676 176.600 -0.115 0.000 0.988 69 E CA 1.060 57.438 56.400 -0.036 0.000 0.804 69 E CB 0.013 29.675 29.700 -0.064 0.000 0.745 69 E HN 0.213 nan 8.360 nan 0.000 0.458 70 K N 0.159 120.360 120.400 -0.332 0.000 2.063 70 K HA -0.169 4.152 4.320 0.001 0.000 0.208 70 K C 1.848 178.339 176.600 -0.182 0.000 1.048 70 K CA 1.509 57.480 56.287 -0.526 0.000 0.928 70 K CB -0.216 31.779 32.500 -0.841 0.000 0.713 70 K HN 0.242 nan 8.250 nan 0.000 0.442 71 W N 1.701 122.981 121.300 -0.035 0.000 2.388 71 W HA -0.151 4.510 4.660 0.001 0.000 0.294 71 W C 1.671 178.265 176.519 0.126 0.000 1.212 71 W CA 0.299 57.665 57.345 0.034 0.000 1.271 71 W CB -0.048 29.415 29.460 0.005 0.000 1.126 71 W HN 0.075 nan 8.180 nan 0.000 0.535 72 D N -0.164 120.445 120.400 0.348 0.000 2.310 72 D HA -0.065 4.576 4.640 0.001 0.000 0.212 72 D C 1.784 178.293 176.300 0.348 0.000 0.965 72 D CA 1.133 55.336 54.000 0.338 0.000 0.879 72 D CB -0.254 40.674 40.800 0.213 0.000 0.921 72 D HN 0.232 nan 8.370 nan 0.000 0.510 73 L N -0.141 121.259 121.223 0.295 0.000 2.693 73 L HA 0.319 4.660 4.340 0.001 0.000 0.235 73 L C 0.792 177.881 176.870 0.366 0.000 1.127 73 L CA -0.351 54.660 54.840 0.287 0.000 0.914 73 L CB 0.273 42.521 42.059 0.315 0.000 1.193 73 L HN -0.166 nan 8.230 nan 0.000 0.502 74 A N 1.607 124.691 122.820 0.440 0.000 2.498 74 A HA 0.305 4.625 4.320 0.001 0.000 0.239 74 A C 0.529 178.354 177.584 0.401 0.000 1.068 74 A CA -0.380 51.902 52.037 0.409 0.000 0.766 74 A CB -0.101 19.136 19.000 0.395 0.000 1.003 74 A HN 0.337 nan 8.150 nan 0.000 0.497 75 I N -0.237 120.471 120.570 0.229 0.000 3.194 75 I HA 0.213 4.384 4.170 0.001 0.000 0.283 75 I C 1.459 177.655 176.117 0.132 0.000 1.199 75 I CA -0.442 60.914 61.300 0.093 0.000 1.328 75 I CB 0.389 38.268 38.000 -0.201 0.000 1.404 75 I HN 0.888 nan 8.210 nan 0.000 0.618 76 R N 2.445 122.981 120.500 0.059 0.000 2.139 76 R HA -0.178 4.162 4.340 0.001 0.000 0.243 76 R C 2.043 178.319 176.300 -0.039 0.000 1.145 76 R CA 1.790 57.909 56.100 0.032 0.000 0.976 76 R CB -0.449 29.856 30.300 0.008 0.000 0.866 76 R HN 0.933 nan 8.270 nan 0.000 0.449 77 A N -0.470 122.265 122.820 -0.142 0.000 2.019 77 A HA -0.157 4.164 4.320 0.001 0.000 0.219 77 A C 1.307 178.650 177.584 -0.402 0.000 1.164 77 A CA 1.147 52.992 52.037 -0.321 0.000 0.644 77 A CB -0.344 18.352 19.000 -0.506 0.000 0.805 77 A HN 0.540 nan 8.150 nan 0.000 0.449 78 Y N -2.124 118.199 120.300 0.038 0.000 2.498 78 Y HA 0.252 4.803 4.550 0.001 0.000 0.259 78 Y C 0.708 176.736 175.900 0.215 0.000 1.086 78 Y CA 0.097 58.289 58.100 0.154 0.000 1.287 78 Y CB 0.600 39.153 38.460 0.156 0.000 1.146 78 Y HN 0.302 nan 8.280 nan 0.000 0.523 79 N N 0.470 119.301 118.700 0.219 0.000 2.549 79 N HA 0.141 4.881 4.740 0.001 0.000 0.281 79 N C -0.154 175.326 175.510 -0.050 0.000 1.084 79 N CA -0.192 52.887 53.050 0.049 0.000 0.862 79 N CB 1.137 39.601 38.487 -0.040 0.000 1.333 79 N HN 0.030 nan 8.380 nan 0.000 0.523 80 K N 1.358 121.723 120.400 -0.060 0.000 2.360 80 K HA -0.049 4.272 4.320 0.001 0.000 0.201 80 K C 0.622 177.195 176.600 -0.046 0.000 1.046 80 K CA 0.973 57.233 56.287 -0.045 0.000 0.945 80 K CB 0.401 32.874 32.500 -0.046 0.000 0.750 80 K HN 0.614 nan 8.250 nan 0.000 0.464 81 E N -0.132 120.000 120.200 -0.113 0.000 2.347 81 E HA -0.111 4.240 4.350 0.001 0.000 0.196 81 E C 0.073 176.740 176.600 0.112 0.000 1.008 81 E CA 0.679 57.047 56.400 -0.053 0.000 0.852 81 E CB 0.018 29.649 29.700 -0.115 0.000 0.783 81 E HN 0.512 nan 8.360 nan 0.000 0.505 82 H N 0.668 119.765 119.070 0.045 0.000 2.423 82 H HA 0.159 4.715 4.556 0.001 0.000 0.227 82 H C 0.817 176.162 175.328 0.028 0.000 1.596 82 H CA -0.706 55.370 56.048 0.047 0.000 1.207 82 H CB 0.483 30.289 29.762 0.073 0.000 1.595 82 H HN -0.010 nan 8.280 nan 0.000 0.534 83 Q N 0.487 120.361 119.800 0.124 0.000 2.291 83 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 83 Q C 0.819 176.848 176.000 0.048 0.000 0.976 83 Q CA 0.983 56.824 55.803 0.064 0.000 0.875 83 Q CB 0.210 28.971 28.738 0.039 0.000 0.927 83 Q HN 0.665 nan 8.270 nan 0.000 0.450 84 D N 0.453 120.885 120.400 0.052 0.000 2.347 84 D HA -0.041 4.600 4.640 0.001 0.000 0.213 84 D C 0.080 176.396 176.300 0.026 0.000 0.985 84 D CA 0.440 54.458 54.000 0.029 0.000 0.879 84 D CB 0.186 40.998 40.800 0.020 0.000 0.919 84 D HN 0.311 nan 8.370 nan 0.000 0.526 85 Q N 0.830 120.655 119.800 0.043 0.000 2.503 85 Q HA 0.218 4.558 4.340 0.001 0.000 0.227 85 Q C 0.721 176.729 176.000 0.013 0.000 1.109 85 Q CA -0.273 55.548 55.803 0.031 0.000 0.922 85 Q CB 1.714 30.483 28.738 0.052 0.000 1.249 85 Q HN -0.040 nan 8.270 nan 0.000 0.530 86 V N 1.813 121.728 119.914 0.001 0.000 2.672 86 V HA -0.062 4.059 4.120 0.001 0.000 0.242 86 V C 1.763 177.849 176.094 -0.013 0.000 1.059 86 V CA 1.246 63.535 62.300 -0.018 0.000 1.081 86 V CB 0.062 31.879 31.823 -0.010 0.000 0.752 86 V HN 0.578 nan 8.190 nan 0.000 0.472 87 R N 0.239 120.756 120.500 0.027 0.000 2.102 87 R HA 0.414 4.755 4.340 0.001 0.000 0.208 87 R C 1.000 177.376 176.300 0.127 0.000 1.131 87 R CA 0.715 56.868 56.100 0.089 0.000 1.054 87 R CB -0.007 30.328 30.300 0.058 0.000 0.954 87 R HN 0.396 nan 8.270 nan 0.000 0.465 88 A N 1.034 123.879 122.820 0.041 0.000 2.328 88 A HA 0.616 4.936 4.320 0.001 0.000 0.284 88 A C 0.242 177.806 177.584 -0.032 0.000 1.160 88 A CA 0.406 52.423 52.037 -0.034 0.000 0.818 88 A CB 0.661 19.613 19.000 -0.081 0.000 1.087 88 A HN 0.460 nan 8.150 nan 0.000 0.504 89 G N 0.093 108.833 108.800 -0.100 0.000 2.293 89 G HA2 0.198 4.158 3.960 0.001 0.000 0.282 89 G HA3 0.198 4.158 3.960 0.001 0.000 0.282 89 G C -1.224 173.855 174.900 0.299 0.000 1.299 89 G CA -0.630 44.514 45.100 0.074 0.000 1.018 89 G HN 1.025 nan 8.290 nan 0.000 0.478 90 Y N 0.356 120.866 120.300 0.349 0.000 2.308 90 Y HA 0.666 5.216 4.550 0.000 0.000 0.329 90 Y C -0.511 175.552 175.900 0.271 0.000 1.111 90 Y CA -0.241 58.095 58.100 0.393 0.000 1.179 90 Y CB 1.125 39.745 38.460 0.267 0.000 1.201 90 Y HN 0.435 nan 8.280 nan 0.000 0.483 91 Y N 6.141 126.294 120.300 -0.245 0.000 2.478 91 Y HA 0.330 4.881 4.550 0.001 0.000 0.329 91 Y C -0.751 174.882 175.900 -0.445 0.000 0.967 91 Y CA -1.304 56.677 58.100 -0.199 0.000 1.255 91 Y CB 0.201 38.616 38.460 -0.074 0.000 1.103 91 Y HN 0.432 nan 8.280 nan 0.000 0.497 92 L N 2.322 123.077 121.223 -0.781 0.000 2.452 92 L HA 0.303 4.643 4.340 0.001 0.000 0.267 92 L C 0.853 177.496 176.870 -0.377 0.000 1.188 92 L CA 0.118 54.633 54.840 -0.542 0.000 0.821 92 L CB 0.612 42.173 42.059 -0.830 0.000 1.102 92 L HN 0.666 nan 8.230 nan 0.000 0.470 93 S N 1.746 117.330 115.700 -0.192 0.000 2.645 93 S HA 0.687 5.157 4.470 0.001 0.000 0.266 93 S C -0.224 174.322 174.600 -0.091 0.000 1.258 93 S CA -0.635 57.499 58.200 -0.110 0.000 0.990 93 S CB 0.722 63.864 63.200 -0.097 0.000 0.967 93 S HN 0.395 nan 8.310 nan 0.000 0.556 94 I N 1.375 121.929 120.570 -0.028 0.000 2.563 94 I HA 0.319 4.490 4.170 0.001 0.000 0.276 94 I C -2.751 173.357 176.117 -0.016 0.000 1.074 94 I CA -2.320 58.983 61.300 0.005 0.000 1.124 94 I CB 1.630 39.670 38.000 0.067 0.000 1.225 94 I HN 0.398 nan 8.210 nan 0.000 0.482 95 P HA 0.017 nan 4.420 nan 0.000 0.261 95 P C 1.076 178.354 177.300 -0.036 0.000 1.173 95 P CA 1.012 64.081 63.100 -0.052 0.000 0.760 95 P CB 0.587 32.258 31.700 -0.048 0.000 0.783 96 G N 2.447 111.212 108.800 -0.058 0.000 2.199 96 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 96 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 96 G C 0.978 175.863 174.900 -0.024 0.000 0.982 96 G CA 0.317 45.392 45.100 -0.041 0.000 0.632 96 G HN 0.513 nan 8.290 nan 0.000 0.529 97 K N -0.789 119.602 120.400 -0.015 0.000 2.665 97 K HA 0.235 4.555 4.320 0.001 0.000 0.197 97 K C 0.638 177.255 176.600 0.028 0.000 1.463 97 K CA 0.742 57.035 56.287 0.011 0.000 1.107 97 K CB 0.833 33.350 32.500 0.028 0.000 1.584 97 K HN 0.398 nan 8.250 nan 0.000 0.558 98 K N 0.660 121.073 120.400 0.023 0.000 2.578 98 K HA 0.508 4.829 4.320 0.001 0.000 0.250 98 K C -0.029 176.574 176.600 0.005 0.000 0.955 98 K CA -0.066 56.250 56.287 0.048 0.000 0.825 98 K CB 1.827 34.374 32.500 0.078 0.000 1.151 98 K HN -0.042 nan 8.250 nan 0.000 0.432 99 A N 4.081 126.917 122.820 0.028 0.000 1.911 99 A HA 0.074 4.395 4.320 0.001 0.000 0.212 99 A C 0.606 178.161 177.584 -0.048 0.000 1.189 99 A CA 0.396 52.413 52.037 -0.034 0.000 0.639 99 A CB 0.031 19.035 19.000 0.007 0.000 0.839 99 A HN 0.456 nan 8.150 nan 0.000 0.449 100 V N 1.683 121.566 119.914 -0.053 0.000 2.843 100 V HA 0.313 4.433 4.120 0.001 0.000 0.305 100 V C -0.153 175.817 176.094 -0.207 0.000 1.065 100 V CA 0.223 62.366 62.300 -0.262 0.000 1.116 100 V CB 0.824 32.397 31.823 -0.417 0.000 0.968 100 V HN 0.723 nan 8.190 nan 0.000 0.487 101 E N 4.586 124.623 120.200 -0.271 0.000 2.408 101 E HA 0.796 5.147 4.350 0.001 0.000 0.275 101 E C -1.290 175.126 176.600 -0.306 0.000 0.935 101 E CA -0.780 55.486 56.400 -0.224 0.000 0.775 101 E CB 2.284 31.922 29.700 -0.102 0.000 1.277 101 E HN 0.746 nan 8.360 nan 0.000 0.455 102 S N 0.640 116.096 115.700 -0.405 0.000 2.636 102 S HA 0.672 5.143 4.470 0.001 0.000 0.268 102 S C -1.609 172.757 174.600 -0.391 0.000 1.159 102 S CA -1.013 57.010 58.200 -0.295 0.000 0.815 102 S CB 1.298 64.316 63.200 -0.303 0.000 1.130 102 S HN 0.597 nan 8.310 nan 0.000 0.471 103 F N 1.078 120.930 119.950 -0.163 0.000 2.536 103 F HA 0.711 5.238 4.527 0.001 0.000 0.322 103 F C -0.584 175.251 175.800 0.058 0.000 1.144 103 F CA -0.816 57.189 58.000 0.007 0.000 0.924 103 F CB 1.473 40.651 39.000 0.295 0.000 1.181 103 F HN 1.067 nan 8.300 nan 0.000 0.438 104 C N 8.035 127.018 119.300 -0.528 0.000 2.382 104 C HA 0.856 5.316 4.460 0.001 0.000 0.327 104 C C -1.226 173.440 174.990 -0.539 0.000 1.250 104 C CA -0.426 58.353 59.018 -0.398 0.000 1.707 104 C CB -0.142 27.467 27.740 -0.218 0.000 2.272 104 C HN 0.863 nan 8.230 nan 0.000 0.506 105 Y N 4.131 124.181 120.300 -0.416 0.000 2.553 105 Y HA 0.824 5.374 4.550 0.001 0.000 0.347 105 Y C -1.061 174.799 175.900 -0.067 0.000 1.019 105 Y CA -1.354 56.535 58.100 -0.352 0.000 1.032 105 Y CB 0.642 38.838 38.460 -0.439 0.000 1.284 105 Y HN 0.598 nan 8.280 nan 0.000 0.466 106 L N 1.101 122.336 121.223 0.020 0.000 2.391 106 L HA 0.428 4.768 4.340 0.001 0.000 0.266 106 L C 0.011 176.671 176.870 -0.351 0.000 1.035 106 L CA -1.554 53.269 54.840 -0.028 0.000 0.877 106 L CB 0.681 42.782 42.059 0.070 0.000 1.504 106 L HN 0.727 nan 8.230 nan 0.000 0.503 107 N N 1.230 119.530 118.700 -0.667 0.000 2.365 107 N HA -0.033 4.708 4.740 0.001 0.000 0.265 107 N C -1.984 173.070 175.510 -0.759 0.000 1.288 107 N CA -0.790 51.572 53.050 -1.147 0.000 0.869 107 N CB 1.113 38.750 38.487 -1.416 0.000 1.071 107 N HN 0.236 nan 8.380 nan 0.000 0.480 108 P HA -0.033 nan 4.420 nan 0.000 0.225 108 P C 0.401 177.705 177.300 0.005 0.000 1.148 108 P CA 0.856 63.864 63.100 -0.154 0.000 0.779 108 P CB 0.284 31.938 31.700 -0.077 0.000 0.780 109 N N -1.308 117.392 118.700 -0.001 0.000 2.515 109 N HA -0.016 4.724 4.740 0.001 0.000 0.185 109 N C -0.059 175.601 175.510 0.249 0.000 1.109 109 N CA 0.498 53.630 53.050 0.137 0.000 0.903 109 N CB -0.317 38.279 38.487 0.181 0.000 0.969 109 N HN 0.117 nan 8.380 nan 0.000 0.450 110 F N 2.035 121.975 119.950 -0.017 0.000 2.619 110 F HA 0.135 4.663 4.527 0.002 0.000 0.350 110 F C 1.339 177.155 175.800 0.026 0.000 1.259 110 F CA -1.012 56.923 58.000 -0.109 0.000 1.204 110 F CB -1.218 37.703 39.000 -0.131 0.000 1.556 110 F HN -0.209 nan 8.300 nan 0.000 0.650 111 T N -0.632 114.086 114.554 0.274 0.000 2.897 111 T HA 0.378 4.729 4.350 0.001 0.000 0.278 111 T C -1.768 173.031 174.700 0.164 0.000 0.981 111 T CA -2.127 60.089 62.100 0.194 0.000 0.973 111 T CB 1.833 70.802 68.868 0.167 0.000 1.092 111 T HN 0.009 nan 8.240 nan 0.000 0.543 112 P HA -0.082 nan 4.420 nan 0.000 0.219 112 P C 0.903 178.250 177.300 0.078 0.000 1.146 112 P CA 1.123 64.273 63.100 0.084 0.000 0.808 112 P CB -0.099 31.642 31.700 0.068 0.000 0.779 113 D N -3.323 117.131 120.400 0.089 0.000 2.339 113 D HA -0.103 4.538 4.640 0.001 0.000 0.217 113 D C 0.720 177.068 176.300 0.079 0.000 1.050 113 D CA 0.024 54.063 54.000 0.065 0.000 0.856 113 D CB -1.301 39.526 40.800 0.045 0.000 0.922 113 D HN 0.208 nan 8.370 nan 0.000 0.518 114 H N 1.433 120.524 119.070 0.034 0.000 2.928 114 H HA 0.040 4.597 4.556 0.001 0.000 0.338 114 H C -1.556 173.752 175.328 -0.033 0.000 1.047 114 H CA -0.880 55.187 56.048 0.032 0.000 1.435 114 H CB 1.582 31.400 29.762 0.094 0.000 1.428 114 H HN -0.157 nan 8.280 nan 0.000 0.590 115 P HA -0.130 nan 4.420 nan 0.000 0.218 115 P C 1.416 178.687 177.300 -0.049 0.000 1.148 115 P CA 1.142 64.172 63.100 -0.117 0.000 0.822 115 P CB 0.335 31.924 31.700 -0.184 0.000 0.784 116 R N -1.020 119.535 120.500 0.091 0.000 2.153 116 R HA 0.069 4.409 4.340 0.001 0.000 0.218 116 R C 2.055 178.173 176.300 -0.304 0.000 1.072 116 R CA 0.750 56.679 56.100 -0.285 0.000 0.990 116 R CB -0.992 28.846 30.300 -0.770 0.000 0.889 116 R HN 0.260 nan 8.270 nan 0.000 0.452 117 I N 1.138 121.632 120.570 -0.127 0.000 2.286 117 I HA -0.178 3.993 4.170 0.001 0.000 0.245 117 I C 2.250 178.328 176.117 -0.065 0.000 1.104 117 I CA 1.072 62.308 61.300 -0.106 0.000 1.397 117 I CB -0.831 37.156 38.000 -0.022 0.000 1.072 117 I HN 0.106 nan 8.210 nan 0.000 0.417 118 Q N 0.701 120.479 119.800 -0.036 0.000 2.124 118 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 118 Q C 2.233 178.198 176.000 -0.060 0.000 0.977 118 Q CA 1.731 57.513 55.803 -0.036 0.000 0.850 118 Q CB -0.285 28.436 28.738 -0.027 0.000 0.901 118 Q HN 0.510 nan 8.270 nan 0.000 0.429 119 A N 0.614 123.378 122.820 -0.094 0.000 2.206 119 A HA -0.043 4.277 4.320 0.001 0.000 0.211 119 A C 0.487 178.002 177.584 -0.116 0.000 1.158 119 A CA 0.295 52.270 52.037 -0.104 0.000 0.761 119 A CB -0.107 18.814 19.000 -0.133 0.000 0.801 119 A HN 0.377 nan 8.150 nan 0.000 0.473 120 K N 0.237 120.562 120.400 -0.124 0.000 3.096 120 K HA -0.119 4.201 4.320 0.001 0.000 0.266 120 K C -0.655 175.861 176.600 -0.139 0.000 1.043 120 K CA 0.797 57.018 56.287 -0.109 0.000 0.758 120 K CB -2.461 30.002 32.500 -0.062 0.000 1.260 120 K HN 0.499 nan 8.250 nan 0.000 0.481 121 T N 2.203 116.609 114.554 -0.247 0.000 2.870 121 T HA 0.186 4.537 4.350 0.001 0.000 0.300 121 T C -2.094 172.515 174.700 -0.152 0.000 0.989 121 T CA -1.018 60.886 62.100 -0.327 0.000 1.139 121 T CB 0.711 69.168 68.868 -0.684 0.000 0.920 121 T HN -0.002 nan 8.240 nan 0.000 0.537 122 P HA 0.044 nan 4.420 nan 0.000 0.266 122 P C 1.010 178.375 177.300 0.108 0.000 1.193 122 P CA 0.662 63.782 63.100 0.034 0.000 0.770 122 P CB 0.217 31.978 31.700 0.101 0.000 0.836 123 T N -1.911 112.679 114.554 0.059 0.000 7.013 123 T HA -0.255 4.096 4.350 0.001 0.000 0.288 123 T C 0.065 174.677 174.700 -0.147 0.000 2.146 123 T CA 1.018 63.113 62.100 -0.009 0.000 3.498 123 T CB -2.893 65.991 68.868 0.028 0.000 1.517 123 T HN 0.609 nan 8.240 nan 0.000 1.113 124 H N 1.962 120.937 119.070 -0.158 0.000 2.467 124 H HA 0.844 5.401 4.556 0.001 0.000 0.326 124 H C 0.239 175.442 175.328 -0.209 0.000 1.094 124 H CA -0.315 55.516 56.048 -0.362 0.000 1.253 124 H CB 1.177 30.506 29.762 -0.721 0.000 1.439 124 H HN 0.606 nan 8.280 nan 0.000 0.479 125 E N 1.226 121.444 120.200 0.031 0.000 2.413 125 E HA 0.364 4.714 4.350 0.001 0.000 0.277 125 E C -1.041 175.637 176.600 0.130 0.000 0.958 125 E CA -1.043 55.390 56.400 0.055 0.000 0.779 125 E CB 2.815 32.545 29.700 0.050 0.000 1.278 125 E HN 0.194 nan 8.360 nan 0.000 0.456 126 V N 2.776 122.743 119.914 0.089 0.000 2.461 126 V HA 0.117 4.237 4.120 0.001 0.000 0.275 126 V C 0.182 176.317 176.094 0.068 0.000 1.047 126 V CA -0.791 61.579 62.300 0.117 0.000 0.955 126 V CB 0.606 32.489 31.823 0.100 0.000 0.988 126 V HN 0.564 nan 8.190 nan 0.000 0.471 127 N N 2.768 121.508 118.700 0.067 0.000 2.395 127 N HA 0.161 4.902 4.740 0.001 0.000 0.246 127 N C -0.237 175.167 175.510 -0.177 0.000 1.246 127 N CA -0.010 52.971 53.050 -0.114 0.000 0.879 127 N CB 1.272 39.681 38.487 -0.130 0.000 1.098 127 N HN 0.640 nan 8.380 nan 0.000 0.444 128 V N -1.116 118.596 119.914 -0.337 0.000 2.581 128 V HA 0.757 4.877 4.120 0.001 0.000 0.303 128 V C -0.919 174.992 176.094 -0.305 0.000 1.041 128 V CA -0.914 61.285 62.300 -0.169 0.000 0.907 128 V CB 1.014 32.820 31.823 -0.028 0.000 0.994 128 V HN 0.561 nan 8.190 nan 0.000 0.442 129 W N 2.871 124.310 121.300 0.231 0.000 2.936 129 W HA 0.739 5.400 4.660 0.002 0.000 0.338 129 W C -2.221 174.387 176.519 0.149 0.000 1.121 129 W CA -1.671 55.804 57.345 0.217 0.000 1.209 129 W CB 1.596 31.136 29.460 0.134 0.000 1.420 129 W HN 0.510 nan 8.180 nan 0.000 0.516 130 P HA 0.014 nan 4.420 nan 0.000 0.273 130 P C -0.516 176.946 177.300 0.269 0.000 1.250 130 P CA -0.142 63.088 63.100 0.216 0.000 0.793 130 P CB 0.752 32.450 31.700 -0.004 0.000 1.011 131 D N -0.417 120.125 120.400 0.236 0.000 2.458 131 D HA -0.073 4.567 4.640 0.001 0.000 0.243 131 D C 1.247 177.670 176.300 0.206 0.000 1.146 131 D CA 0.120 54.236 54.000 0.194 0.000 0.877 131 D CB 0.569 41.456 40.800 0.145 0.000 1.176 131 D HN 0.313 nan 8.370 nan 0.000 0.461 132 E N 1.869 122.159 120.200 0.150 0.000 2.110 132 E HA -0.211 4.139 4.350 0.001 0.000 0.193 132 E C 1.746 178.403 176.600 0.095 0.000 0.988 132 E CA 2.181 58.654 56.400 0.123 0.000 0.804 132 E CB -0.317 29.425 29.700 0.069 0.000 0.745 132 E HN 0.667 nan 8.360 nan 0.000 0.458 133 T N -1.836 112.758 114.554 0.067 0.000 2.915 133 T HA -0.051 4.299 4.350 0.001 0.000 0.269 133 T C 1.702 176.402 174.700 0.001 0.000 1.071 133 T CA 1.039 63.157 62.100 0.031 0.000 1.132 133 T CB -0.148 68.734 68.868 0.023 0.000 0.878 133 T HN 0.094 nan 8.240 nan 0.000 0.479 134 K N 0.199 120.603 120.400 0.007 0.000 2.186 134 K HA 0.032 4.353 4.320 0.001 0.000 0.202 134 K C 0.555 176.940 176.600 -0.358 0.000 1.052 134 K CA 0.708 56.918 56.287 -0.128 0.000 0.965 134 K CB 0.119 32.583 32.500 -0.060 0.000 0.746 134 K HN 0.539 nan 8.250 nan 0.000 0.457 135 H N 0.845 119.941 119.070 0.044 0.000 2.336 135 H HA 0.209 4.765 4.556 0.000 0.000 0.230 135 H C -2.580 172.811 175.328 0.106 0.000 1.426 135 H CA -2.056 54.032 56.048 0.066 0.000 1.359 135 H CB 0.663 30.479 29.762 0.090 0.000 1.555 135 H HN 0.026 nan 8.280 nan 0.000 0.512 136 P HA -0.008 nan 4.420 nan 0.000 0.263 136 P C 1.262 178.629 177.300 0.112 0.000 1.195 136 P CA 1.175 64.328 63.100 0.089 0.000 0.762 136 P CB 0.725 32.448 31.700 0.038 0.000 0.799 137 G N 3.073 111.929 108.800 0.092 0.000 2.205 137 G HA2 -0.394 3.567 3.960 0.001 0.000 0.261 137 G HA3 -0.394 3.567 3.960 0.001 0.000 0.261 137 G C 0.638 175.608 174.900 0.117 0.000 0.980 137 G CA 0.297 45.443 45.100 0.078 0.000 0.632 137 G HN 0.487 nan 8.290 nan 0.000 0.533 138 F N 1.311 121.274 119.950 0.021 0.000 2.075 138 F HA -0.022 4.504 4.527 -0.001 0.000 0.297 138 F C 2.674 178.398 175.800 -0.127 0.000 1.113 138 F CA 2.730 60.734 58.000 0.007 0.000 1.218 138 F CB -0.430 38.592 39.000 0.037 0.000 0.984 138 F HN 0.354 nan 8.300 nan 0.000 0.472 139 Q N 0.145 119.675 119.800 -0.450 0.000 2.061 139 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 139 Q C 1.866 177.371 176.000 -0.825 0.000 0.984 139 Q CA 2.226 57.371 55.803 -1.097 0.000 0.846 139 Q CB -0.335 27.757 28.738 -1.078 0.000 0.902 139 Q HN 0.426 nan 8.270 nan 0.000 0.421 140 D N -0.185 119.964 120.400 -0.417 0.000 2.117 140 D HA -0.163 4.477 4.640 0.001 0.000 0.197 140 D C 1.611 177.792 176.300 -0.199 0.000 0.987 140 D CA 0.966 54.810 54.000 -0.260 0.000 0.829 140 D CB -0.410 40.317 40.800 -0.121 0.000 0.961 140 D HN 0.289 nan 8.370 nan 0.000 0.460 141 F N 1.825 121.627 119.950 -0.246 0.000 2.102 141 F HA -0.160 4.368 4.527 0.000 0.000 0.298 141 F C 2.250 177.946 175.800 -0.172 0.000 1.105 141 F CA 1.664 59.570 58.000 -0.156 0.000 1.239 141 F CB -0.213 38.725 39.000 -0.102 0.000 0.991 141 F HN -0.067 nan 8.300 nan 0.000 0.474 142 A N -0.065 122.502 122.820 -0.422 0.000 1.930 142 A HA -0.172 4.149 4.320 0.001 0.000 0.217 142 A C 2.116 179.557 177.584 -0.237 0.000 1.175 142 A CA 1.783 53.577 52.037 -0.405 0.000 0.627 142 A CB -0.826 17.682 19.000 -0.821 0.000 0.815 142 A HN 0.564 nan 8.150 nan 0.000 0.443 143 E N -1.040 118.943 120.200 -0.362 0.000 2.072 143 E HA -0.233 4.117 4.350 0.001 0.000 0.191 143 E C 2.234 178.763 176.600 -0.119 0.000 0.985 143 E CA 1.307 57.585 56.400 -0.204 0.000 0.801 143 E CB -0.120 29.445 29.700 -0.225 0.000 0.750 143 E HN 0.654 nan 8.360 nan 0.000 0.452 144 Q N 0.206 119.928 119.800 -0.130 0.000 2.124 144 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 144 Q C 1.790 177.706 176.000 -0.140 0.000 0.977 144 Q CA 1.373 57.142 55.803 -0.058 0.000 0.850 144 Q CB -0.398 28.271 28.738 -0.116 0.000 0.901 144 Q HN 0.389 nan 8.270 nan 0.000 0.429 145 Y N -0.461 119.592 120.300 -0.412 0.000 2.181 145 Y HA -0.256 4.293 4.550 -0.000 0.000 0.288 145 Y C 1.919 177.685 175.900 -0.223 0.000 1.146 145 Y CA 1.815 59.703 58.100 -0.353 0.000 1.164 145 Y CB -0.703 37.508 38.460 -0.414 0.000 0.982 145 Y HN 0.304 nan 8.280 nan 0.000 0.515 146 Y N -0.810 119.225 120.300 -0.442 0.000 2.114 146 Y HA -0.362 4.188 4.550 -0.000 0.000 0.282 146 Y C 1.895 177.340 175.900 -0.758 0.000 1.165 146 Y CA 2.361 60.053 58.100 -0.681 0.000 1.148 146 Y CB -0.740 37.342 38.460 -0.631 0.000 0.972 146 Y HN 0.214 nan 8.280 nan 0.000 0.504 147 W N 0.164 121.442 121.300 -0.037 0.000 2.436 147 W HA -0.127 4.532 4.660 -0.001 0.000 0.284 147 W C 2.039 178.475 176.519 -0.138 0.000 1.225 147 W CA 0.512 57.810 57.345 -0.078 0.000 1.271 147 W CB -0.231 29.178 29.460 -0.085 0.000 1.114 147 W HN 0.045 nan 8.180 nan 0.000 0.559 148 D N -0.060 120.289 120.400 -0.084 0.000 2.097 148 D HA -0.171 4.469 4.640 0.001 0.000 0.197 148 D C 2.251 178.381 176.300 -0.284 0.000 0.984 148 D CA 1.251 55.175 54.000 -0.125 0.000 0.826 148 D CB -0.840 39.886 40.800 -0.123 0.000 0.973 148 D HN 0.001 nan 8.370 nan 0.000 0.460 149 V N 0.145 119.623 119.914 -0.726 0.000 2.667 149 V HA -0.127 3.993 4.120 0.001 0.000 0.252 149 V C 1.870 177.528 176.094 -0.727 0.000 1.065 149 V CA 0.896 62.654 62.300 -0.904 0.000 1.083 149 V CB -0.405 30.580 31.823 -1.397 0.000 0.692 149 V HN 0.096 nan 8.190 nan 0.000 0.468 150 F N 1.439 120.971 119.950 -0.696 0.000 2.134 150 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 150 F C 2.121 177.992 175.800 0.119 0.000 1.097 150 F CA 1.950 59.874 58.000 -0.126 0.000 1.264 150 F CB -0.654 38.339 39.000 -0.012 0.000 1.001 150 F HN 0.208 nan 8.300 nan 0.000 0.479 151 G N 0.667 109.658 108.800 0.318 0.000 2.418 151 G HA2 -0.292 3.668 3.960 0.001 0.000 0.217 151 G HA3 -0.292 3.668 3.960 0.001 0.000 0.217 151 G C 1.536 176.564 174.900 0.213 0.000 1.158 151 G CA 0.956 46.237 45.100 0.301 0.000 0.771 151 G HN 0.427 nan 8.290 nan 0.000 0.545 152 L N 1.240 122.544 121.223 0.134 0.000 2.012 152 L HA -0.011 4.330 4.340 0.001 0.000 0.210 152 L C 2.807 179.650 176.870 -0.044 0.000 1.073 152 L CA 2.535 57.441 54.840 0.110 0.000 0.748 152 L CB -0.796 41.229 42.059 -0.056 0.000 0.891 152 L HN 0.160 nan 8.230 nan 0.000 0.431 153 S N -0.770 114.885 115.700 -0.075 0.000 2.382 153 S HA -0.146 4.324 4.470 0.001 0.000 0.228 153 S C 1.968 176.489 174.600 -0.132 0.000 1.027 153 S CA 1.316 59.453 58.200 -0.105 0.000 0.991 153 S CB -0.332 62.850 63.200 -0.029 0.000 0.823 153 S HN 0.589 nan 8.310 nan 0.000 0.469 154 S N 1.712 117.392 115.700 -0.033 0.000 2.368 154 S HA -0.042 4.429 4.470 0.001 0.000 0.225 154 S C 2.271 176.850 174.600 -0.035 0.000 1.030 154 S CA 0.985 59.196 58.200 0.020 0.000 0.999 154 S CB -0.477 62.768 63.200 0.075 0.000 0.844 154 S HN 0.616 nan 8.310 nan 0.000 0.459 155 A N 1.460 124.190 122.820 -0.151 0.000 1.902 155 A HA 0.014 4.334 4.320 0.001 0.000 0.217 155 A C 2.105 179.591 177.584 -0.163 0.000 1.181 155 A CA 1.090 52.936 52.037 -0.317 0.000 0.623 155 A CB -0.726 17.695 19.000 -0.965 0.000 0.818 155 A HN 0.449 nan 8.150 nan 0.000 0.443 156 L N -0.613 120.560 121.223 -0.083 0.000 2.083 156 L HA -0.178 4.162 4.340 0.001 0.000 0.209 156 L C 2.480 179.467 176.870 0.195 0.000 1.083 156 L CA 0.993 55.875 54.840 0.071 0.000 0.752 156 L CB -0.535 41.603 42.059 0.132 0.000 0.899 156 L HN 0.368 nan 8.230 nan 0.000 0.433 157 L N -0.443 120.847 121.223 0.111 0.000 2.131 157 L HA -0.203 4.137 4.340 0.001 0.000 0.210 157 L C 2.577 179.636 176.870 0.315 0.000 1.092 157 L CA 1.204 56.164 54.840 0.200 0.000 0.759 157 L CB -0.421 41.673 42.059 0.059 0.000 0.903 157 L HN 0.244 nan 8.230 nan 0.000 0.435 158 K N -0.014 120.493 120.400 0.177 0.000 2.057 158 K HA -0.104 4.217 4.320 0.001 0.000 0.207 158 K C 2.167 178.858 176.600 0.151 0.000 1.049 158 K CA 1.283 57.662 56.287 0.153 0.000 0.931 158 K CB -0.439 32.096 32.500 0.059 0.000 0.714 158 K HN 0.374 nan 8.250 nan 0.000 0.440 159 G N 0.222 109.081 108.800 0.098 0.000 2.418 159 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 159 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 159 G C 1.231 176.183 174.900 0.086 0.000 1.158 159 G CA 0.689 45.806 45.100 0.028 0.000 0.771 159 G HN 0.233 nan 8.290 nan 0.000 0.545 160 Y N 1.225 121.639 120.300 0.191 0.000 2.224 160 Y HA 0.011 4.561 4.550 0.000 0.000 0.289 160 Y C 3.162 179.348 175.900 0.477 0.000 1.146 160 Y CA 0.977 59.269 58.100 0.320 0.000 1.182 160 Y CB -0.129 38.472 38.460 0.236 0.000 0.983 160 Y HN 0.272 nan 8.280 nan 0.000 0.524 161 A N 0.127 123.332 122.820 0.643 0.000 1.858 161 A HA -0.175 4.146 4.320 0.001 0.000 0.216 161 A C 2.198 179.866 177.584 0.140 0.000 1.190 161 A CA 1.658 53.909 52.037 0.356 0.000 0.617 161 A CB -1.119 18.037 19.000 0.260 0.000 0.827 161 A HN 0.465 nan 8.150 nan 0.000 0.443 162 L N -0.732 120.570 121.223 0.131 0.000 2.083 162 L HA -0.213 4.128 4.340 0.001 0.000 0.209 162 L C 3.058 179.972 176.870 0.074 0.000 1.083 162 L CA 1.026 55.901 54.840 0.058 0.000 0.752 162 L CB -0.562 41.523 42.059 0.043 0.000 0.899 162 L HN 0.453 nan 8.230 nan 0.000 0.433 163 A N -0.114 122.790 122.820 0.139 0.000 1.972 163 A HA -0.124 4.196 4.320 0.001 0.000 0.219 163 A C 2.051 179.779 177.584 0.239 0.000 1.169 163 A CA 1.325 53.475 52.037 0.187 0.000 0.635 163 A CB -0.527 18.612 19.000 0.232 0.000 0.810 163 A HN 0.424 nan 8.150 nan 0.000 0.446 164 L N -1.169 120.178 121.223 0.207 0.000 2.611 164 L HA 0.258 4.599 4.340 0.001 0.000 0.229 164 L C 1.463 178.301 176.870 -0.052 0.000 1.137 164 L CA 0.456 55.365 54.840 0.115 0.000 0.901 164 L CB -0.021 42.155 42.059 0.194 0.000 1.098 164 L HN 0.548 nan 8.230 nan 0.000 0.456 165 G N -0.268 108.494 108.800 -0.064 0.000 2.136 165 G HA2 -0.216 3.745 3.960 0.001 0.000 0.242 165 G HA3 -0.216 3.745 3.960 0.001 0.000 0.242 165 G C 0.254 175.014 174.900 -0.233 0.000 0.989 165 G CA -0.033 44.989 45.100 -0.129 0.000 0.682 165 G HN 0.177 nan 8.290 nan 0.000 0.522 166 K N 0.104 120.329 120.400 -0.292 0.000 2.245 166 K HA 0.552 4.872 4.320 0.001 0.000 0.234 166 K C 0.451 176.948 176.600 -0.171 0.000 1.021 166 K CA -0.899 55.154 56.287 -0.391 0.000 0.898 166 K CB 0.964 32.959 32.500 -0.842 0.000 1.163 166 K HN 0.385 nan 8.250 nan 0.000 0.459 167 E N 1.230 121.368 120.200 -0.103 0.000 2.390 167 E HA -0.073 4.278 4.350 0.001 0.000 0.261 167 E C 0.793 177.415 176.600 0.036 0.000 1.076 167 E CA 0.178 56.569 56.400 -0.015 0.000 0.905 167 E CB 0.671 30.377 29.700 0.010 0.000 0.984 167 E HN 0.576 nan 8.360 nan 0.000 0.427 168 E N 2.560 122.790 120.200 0.049 0.000 2.265 168 E HA -0.223 4.128 4.350 0.001 0.000 0.196 168 E C 0.488 177.161 176.600 0.122 0.000 0.996 168 E CA 1.384 57.835 56.400 0.085 0.000 0.832 168 E CB -0.174 29.565 29.700 0.065 0.000 0.756 168 E HN 0.464 nan 8.360 nan 0.000 0.491 169 N N -0.319 118.443 118.700 0.104 0.000 2.313 169 N HA 0.091 4.831 4.740 0.001 0.000 0.207 169 N C 0.451 176.032 175.510 0.117 0.000 1.141 169 N CA -0.232 52.883 53.050 0.108 0.000 0.830 169 N CB -0.053 38.472 38.487 0.062 0.000 1.008 169 N HN 0.134 nan 8.380 nan 0.000 0.481 170 F N 0.293 120.207 119.950 -0.060 0.000 2.120 170 F HA -0.186 4.341 4.527 0.000 0.000 0.300 170 F C 1.057 176.792 175.800 -0.109 0.000 1.095 170 F CA 1.737 59.629 58.000 -0.180 0.000 1.249 170 F CB -0.001 38.753 39.000 -0.410 0.000 0.995 170 F HN 0.046 nan 8.300 nan 0.000 0.480 171 F N -0.831 119.271 119.950 0.253 0.000 2.383 171 F HA 0.201 4.728 4.527 0.001 0.000 0.287 171 F C 2.467 178.369 175.800 0.170 0.000 1.069 171 F CA 0.522 58.631 58.000 0.182 0.000 1.402 171 F CB -1.108 37.998 39.000 0.176 0.000 1.116 171 F HN -0.074 nan 8.300 nan 0.000 0.549 172 A N 1.411 124.431 122.820 0.333 0.000 2.024 172 A HA -0.227 4.093 4.320 0.001 0.000 0.220 172 A C 2.213 179.920 177.584 0.205 0.000 1.164 172 A CA 1.798 53.996 52.037 0.267 0.000 0.643 172 A CB -0.928 18.198 19.000 0.211 0.000 0.806 172 A HN 0.495 nan 8.150 nan 0.000 0.451 173 R N -1.334 119.212 120.500 0.077 0.000 2.241 173 R HA -0.115 4.225 4.340 0.001 0.000 0.224 173 R C 0.925 177.129 176.300 -0.160 0.000 1.101 173 R CA 1.620 57.675 56.100 -0.076 0.000 0.995 173 R CB -0.607 29.572 30.300 -0.202 0.000 0.870 173 R HN 0.653 nan 8.270 nan 0.000 0.463 174 H N -0.766 118.381 119.070 0.128 0.000 2.586 174 H HA 0.115 4.672 4.556 0.001 0.000 0.273 174 H C -0.642 174.822 175.328 0.226 0.000 0.997 174 H CA -0.111 56.019 56.048 0.136 0.000 1.177 174 H CB 0.222 30.040 29.762 0.093 0.000 1.471 174 H HN 0.137 nan 8.280 nan 0.000 0.538 175 F N 2.459 122.502 119.950 0.156 0.000 2.359 175 F HA 0.326 4.853 4.527 0.000 0.000 0.370 175 F C -0.576 175.417 175.800 0.322 0.000 1.077 175 F CA -0.760 57.327 58.000 0.145 0.000 1.136 175 F CB 0.335 39.330 39.000 -0.009 0.000 1.387 175 F HN -0.260 nan 8.300 nan 0.000 0.468 176 K N 6.250 126.763 120.400 0.189 0.000 2.375 176 K HA 0.366 4.686 4.320 0.001 0.000 0.249 176 K C -2.176 174.497 176.600 0.123 0.000 0.942 176 K CA -1.876 54.533 56.287 0.203 0.000 0.806 176 K CB 2.150 34.740 32.500 0.151 0.000 1.227 176 K HN 0.167 nan 8.250 nan 0.000 0.430 177 P HA -0.166 nan 4.420 nan 0.000 0.218 177 P C 0.108 177.427 177.300 0.033 0.000 1.148 177 P CA 1.256 64.229 63.100 -0.212 0.000 0.822 177 P CB 0.283 31.647 31.700 -0.561 0.000 0.784 178 D N -1.099 119.344 120.400 0.072 0.000 2.347 178 D HA -0.079 4.561 4.640 0.001 0.000 0.215 178 D C 0.670 177.206 176.300 0.394 0.000 0.976 178 D CA 1.143 55.260 54.000 0.196 0.000 0.884 178 D CB -0.185 40.696 40.800 0.135 0.000 0.915 178 D HN 0.380 nan 8.370 nan 0.000 0.526 179 D N -2.324 118.283 120.400 0.345 0.000 2.523 179 D HA -0.030 4.611 4.640 0.001 0.000 0.269 179 D C 0.295 176.860 176.300 0.443 0.000 1.374 179 D CA -0.272 54.034 54.000 0.510 0.000 0.820 179 D CB -0.648 40.418 40.800 0.444 0.000 1.211 179 D HN -0.199 nan 8.370 nan 0.000 0.502 180 T N 0.669 115.391 114.554 0.280 0.000 2.928 180 T HA 0.147 4.497 4.350 0.001 0.000 0.305 180 T C 1.010 175.859 174.700 0.248 0.000 1.035 180 T CA -0.104 62.153 62.100 0.262 0.000 1.145 180 T CB 0.404 69.426 68.868 0.256 0.000 0.963 180 T HN 0.194 nan 8.240 nan 0.000 0.545 181 L N 3.778 125.140 121.223 0.232 0.000 2.612 181 L HA 0.323 4.663 4.340 0.001 0.000 0.230 181 L C 1.609 178.553 176.870 0.123 0.000 1.140 181 L CA -0.478 54.483 54.840 0.201 0.000 0.896 181 L CB -0.682 41.474 42.059 0.162 0.000 1.065 181 L HN 0.733 nan 8.230 nan 0.000 0.447 182 A N 0.440 123.323 122.820 0.105 0.000 2.520 182 A HA 0.340 4.661 4.320 0.001 0.000 0.235 182 A C 0.539 178.124 177.584 0.001 0.000 1.065 182 A CA 0.240 52.225 52.037 -0.087 0.000 0.764 182 A CB 0.147 18.983 19.000 -0.273 0.000 1.002 182 A HN 0.354 nan 8.150 nan 0.000 0.502 183 S N 0.417 116.045 115.700 -0.120 0.000 2.568 183 S HA 0.704 5.175 4.470 0.001 0.000 0.293 183 S C -0.770 173.818 174.600 -0.019 0.000 1.089 183 S CA -0.748 57.461 58.200 0.016 0.000 0.945 183 S CB 1.542 64.776 63.200 0.058 0.000 1.077 183 S HN 0.810 nan 8.310 nan 0.000 0.485 184 V N 1.874 121.711 119.914 -0.128 0.000 2.483 184 V HA 0.624 4.745 4.120 0.001 0.000 0.295 184 V C -0.654 175.333 176.094 -0.177 0.000 1.035 184 V CA -0.606 61.592 62.300 -0.171 0.000 0.896 184 V CB 1.618 33.130 31.823 -0.519 0.000 0.986 184 V HN 0.845 nan 8.190 nan 0.000 0.447 185 V N 5.897 125.796 119.914 -0.025 0.000 2.487 185 V HA 0.452 4.572 4.120 0.001 0.000 0.298 185 V C -0.337 175.825 176.094 0.113 0.000 1.028 185 V CA -0.530 61.770 62.300 -0.000 0.000 0.860 185 V CB 1.790 33.604 31.823 -0.015 0.000 0.991 185 V HN 0.644 nan 8.190 nan 0.000 0.427 186 L N 6.237 127.593 121.223 0.222 0.000 2.314 186 L HA 0.540 4.881 4.340 0.001 0.000 0.275 186 L C -0.448 176.659 176.870 0.396 0.000 1.068 186 L CA -0.060 54.989 54.840 0.348 0.000 0.894 186 L CB 0.449 42.758 42.059 0.417 0.000 1.275 186 L HN 0.495 nan 8.230 nan 0.000 0.432 187 I N 3.194 123.912 120.570 0.247 0.000 2.353 187 I HA 0.356 4.526 4.170 0.001 0.000 0.293 187 I C 0.363 176.470 176.117 -0.018 0.000 0.992 187 I CA -0.347 60.981 61.300 0.047 0.000 1.268 187 I CB 1.440 39.426 38.000 -0.024 0.000 1.387 187 I HN 0.551 nan 8.210 nan 0.000 0.478 188 R N 6.167 126.459 120.500 -0.348 0.000 2.343 188 R HA 0.383 4.723 4.340 0.001 0.000 0.320 188 R C -1.814 174.301 176.300 -0.308 0.000 0.956 188 R CA -0.546 55.302 56.100 -0.420 0.000 0.836 188 R CB 0.858 30.695 30.300 -0.772 0.000 1.151 188 R HN 0.486 nan 8.270 nan 0.000 0.450 189 Y N 6.212 126.488 120.300 -0.039 0.000 2.342 189 Y HA 0.346 4.896 4.550 0.000 0.000 0.338 189 Y C -1.817 174.116 175.900 0.054 0.000 0.965 189 Y CA -2.014 56.105 58.100 0.032 0.000 1.159 189 Y CB 1.648 40.143 38.460 0.058 0.000 1.157 189 Y HN 0.503 nan 8.280 nan 0.000 0.486 190 P HA 0.064 nan 4.420 nan 0.000 0.282 190 P C -1.370 176.080 177.300 0.250 0.000 1.259 190 P CA -0.475 62.713 63.100 0.147 0.000 0.826 190 P CB 1.408 33.126 31.700 0.031 0.000 1.064 191 Y N 2.209 122.578 120.300 0.114 0.000 2.327 191 Y HA 0.505 5.056 4.550 0.001 0.000 0.336 191 Y C -1.031 174.935 175.900 0.110 0.000 1.035 191 Y CA -0.166 58.017 58.100 0.139 0.000 1.165 191 Y CB 0.344 38.851 38.460 0.078 0.000 1.181 191 Y HN 0.156 nan 8.280 nan 0.000 0.494 192 L N 6.045 126.950 121.223 -0.529 0.000 2.408 192 L HA 0.359 4.699 4.340 0.001 0.000 0.268 192 L C -1.299 175.265 176.870 -0.510 0.000 0.986 192 L CA -0.866 53.698 54.840 -0.460 0.000 0.820 192 L CB 2.089 43.888 42.059 -0.432 0.000 1.303 192 L HN 0.563 nan 8.230 nan 0.000 0.411 193 D N 3.566 123.771 120.400 -0.326 0.000 2.443 193 D HA 0.402 5.042 4.640 0.001 0.000 0.281 193 D C -2.379 173.900 176.300 -0.035 0.000 1.210 193 D CA -0.851 53.064 54.000 -0.141 0.000 0.875 193 D CB 0.899 41.678 40.800 -0.034 0.000 1.125 193 D HN 0.262 nan 8.370 nan 0.000 0.503 194 P HA 0.339 nan 4.420 nan 0.000 0.298 194 P C -1.361 175.956 177.300 0.029 0.000 1.334 194 P CA -0.701 62.412 63.100 0.021 0.000 0.942 194 P CB 1.246 32.963 31.700 0.028 0.000 1.162 195 Y N 3.503 123.796 120.300 -0.013 0.000 2.365 195 Y HA 0.240 4.790 4.550 0.000 0.000 0.340 195 Y C -1.640 174.241 175.900 -0.032 0.000 1.016 195 Y CA -1.856 56.255 58.100 0.019 0.000 1.196 195 Y CB 0.911 39.483 38.460 0.185 0.000 1.167 195 Y HN 0.254 nan 8.280 nan 0.000 0.509 196 P HA -0.050 nan 4.420 nan 0.000 0.262 196 P C -0.020 177.322 177.300 0.069 0.000 1.199 196 P CA 0.233 63.345 63.100 0.021 0.000 0.763 196 P CB 1.136 32.803 31.700 -0.054 0.000 0.790 197 E N 2.996 123.191 120.200 -0.008 0.000 2.153 197 E HA -0.153 4.198 4.350 0.001 0.000 0.194 197 E C 1.941 178.510 176.600 -0.052 0.000 0.988 197 E CA 1.460 57.815 56.400 -0.074 0.000 0.811 197 E CB -0.503 29.148 29.700 -0.081 0.000 0.746 197 E HN 0.598 nan 8.360 nan 0.000 0.466 198 A N 0.940 123.749 122.820 -0.017 0.000 2.070 198 A HA -0.035 4.285 4.320 0.001 0.000 0.220 198 A C 2.167 179.763 177.584 0.021 0.000 1.159 198 A CA 1.559 53.594 52.037 -0.004 0.000 0.656 198 A CB -0.207 18.793 19.000 0.001 0.000 0.800 198 A HN 0.205 nan 8.150 nan 0.000 0.453 199 A N -0.952 121.900 122.820 0.054 0.000 2.275 199 A HA 0.489 4.809 4.320 0.001 0.000 0.212 199 A C 0.545 178.218 177.584 0.148 0.000 1.201 199 A CA -0.067 52.047 52.037 0.129 0.000 0.843 199 A CB -0.222 18.881 19.000 0.171 0.000 0.873 199 A HN 0.401 nan 8.150 nan 0.000 0.492 200 I N 0.587 121.152 120.570 -0.008 0.000 2.378 200 I HA 0.272 4.443 4.170 0.001 0.000 0.291 200 I C -0.394 175.671 176.117 -0.088 0.000 0.992 200 I CA -0.579 60.628 61.300 -0.154 0.000 1.154 200 I CB 1.882 39.568 38.000 -0.524 0.000 1.315 200 I HN 0.046 nan 8.210 nan 0.000 0.448 201 K N 3.582 123.965 120.400 -0.029 0.000 2.106 201 K HA 0.639 4.960 4.320 0.001 0.000 0.246 201 K C -0.595 175.985 176.600 -0.033 0.000 0.987 201 K CA -0.634 55.641 56.287 -0.020 0.000 0.904 201 K CB 1.509 34.013 32.500 0.006 0.000 1.071 201 K HN 0.428 nan 8.250 nan 0.000 0.453 202 T N 1.120 115.656 114.554 -0.029 0.000 2.809 202 T HA 0.448 4.799 4.350 0.001 0.000 0.284 202 T C -0.496 174.197 174.700 -0.011 0.000 0.992 202 T CA -0.738 61.346 62.100 -0.027 0.000 0.957 202 T CB 1.507 70.353 68.868 -0.036 0.000 0.942 202 T HN 0.676 nan 8.240 nan 0.000 0.439 203 A N 2.200 125.011 122.820 -0.015 0.000 2.327 203 A HA 0.719 5.040 4.320 0.001 0.000 0.255 203 A C 1.771 179.351 177.584 -0.007 0.000 1.099 203 A CA 0.078 52.107 52.037 -0.014 0.000 0.801 203 A CB -0.232 18.724 19.000 -0.074 0.000 1.062 203 A HN 1.017 nan 8.150 nan 0.000 0.496 204 A N 0.089 122.913 122.820 0.006 0.000 1.972 204 A HA -0.126 4.194 4.320 0.001 0.000 0.219 204 A C 1.405 178.989 177.584 0.000 0.000 1.169 204 A CA 2.058 54.100 52.037 0.008 0.000 0.635 204 A CB -0.650 18.359 19.000 0.015 0.000 0.810 204 A HN 0.906 nan 8.150 nan 0.000 0.446 205 D N -2.201 118.194 120.400 -0.008 0.000 2.349 205 D HA 0.265 4.906 4.640 0.001 0.000 0.224 205 D C 1.158 177.454 176.300 -0.007 0.000 1.029 205 D CA 0.994 54.993 54.000 -0.002 0.000 0.879 205 D CB -0.516 40.289 40.800 0.009 0.000 0.906 205 D HN 0.768 nan 8.370 nan 0.000 0.528 206 G N -0.633 108.160 108.800 -0.012 0.000 2.195 206 G HA2 -0.262 3.698 3.960 0.001 0.000 0.246 206 G HA3 -0.262 3.698 3.960 0.001 0.000 0.246 206 G C 0.433 175.327 174.900 -0.009 0.000 0.984 206 G CA 0.255 45.349 45.100 -0.010 0.000 0.633 206 G HN 0.466 nan 8.290 nan 0.000 0.525 207 T N 2.070 116.612 114.554 -0.019 0.000 2.916 207 T HA 0.401 4.752 4.350 0.001 0.000 0.303 207 T C 0.573 175.277 174.700 0.007 0.000 1.025 207 T CA 0.305 62.400 62.100 -0.009 0.000 1.142 207 T CB 1.054 69.894 68.868 -0.047 0.000 0.947 207 T HN 0.349 nan 8.240 nan 0.000 0.544 208 K N 3.075 123.508 120.400 0.055 0.000 2.276 208 K HA 0.467 4.787 4.320 0.001 0.000 0.283 208 K C -0.405 176.280 176.600 0.142 0.000 1.044 208 K CA -0.270 56.061 56.287 0.073 0.000 0.944 208 K CB 0.589 33.156 32.500 0.112 0.000 1.012 208 K HN 0.437 nan 8.250 nan 0.000 0.472 209 L N 0.940 122.229 121.223 0.109 0.000 2.333 209 L HA 0.305 4.645 4.340 0.001 0.000 0.263 209 L C 0.737 177.732 176.870 0.208 0.000 1.014 209 L CA -0.605 54.323 54.840 0.147 0.000 0.820 209 L CB 2.150 44.259 42.059 0.084 0.000 1.352 209 L HN 0.595 nan 8.230 nan 0.000 0.421 210 S N 0.400 116.255 115.700 0.259 0.000 2.483 210 S HA 0.248 4.719 4.470 0.001 0.000 0.221 210 S C -0.428 174.411 174.600 0.398 0.000 1.030 210 S CA 0.324 58.733 58.200 0.347 0.000 0.925 210 S CB 0.315 63.752 63.200 0.394 0.000 0.795 210 S HN 0.412 nan 8.310 nan 0.000 0.511 211 F N 1.823 121.859 119.950 0.143 0.000 2.588 211 F HA 0.405 4.933 4.527 0.002 0.000 0.314 211 F C -0.481 175.378 175.800 0.097 0.000 1.134 211 F CA -0.944 57.119 58.000 0.105 0.000 0.961 211 F CB 1.155 40.225 39.000 0.117 0.000 1.239 211 F HN -0.211 nan 8.300 nan 0.000 0.448 212 E N 3.961 123.932 120.200 -0.382 0.000 2.397 212 E HA 0.019 4.369 4.350 0.001 0.000 0.254 212 E C -0.395 176.138 176.600 -0.111 0.000 1.231 212 E CA -0.239 56.020 56.400 -0.234 0.000 0.954 212 E CB 0.506 30.009 29.700 -0.329 0.000 1.024 212 E HN 0.669 nan 8.360 nan 0.000 0.481 213 W N 2.909 124.193 121.300 -0.028 0.000 2.293 213 W HA 0.070 4.730 4.660 0.001 0.000 0.342 213 W C -0.063 176.499 176.519 0.070 0.000 1.274 213 W CA 0.114 57.486 57.345 0.045 0.000 1.290 213 W CB -0.333 29.187 29.460 0.099 0.000 1.176 213 W HN 0.517 nan 8.180 nan 0.000 0.570 214 H N -0.676 118.434 119.070 0.067 0.000 2.935 214 H HA 0.415 4.971 4.556 0.001 0.000 0.297 214 H C -1.776 173.567 175.328 0.025 0.000 1.423 214 H CA -0.931 55.060 56.048 -0.096 0.000 1.161 214 H CB 0.774 30.430 29.762 -0.175 0.000 1.841 214 H HN 0.552 nan 8.280 nan 0.000 0.506 215 E N 0.650 120.916 120.200 0.110 0.000 2.202 215 E HA 0.233 4.584 4.350 0.001 0.000 0.272 215 E C -0.944 175.830 176.600 0.290 0.000 0.951 215 E CA -0.938 55.550 56.400 0.147 0.000 0.813 215 E CB 1.632 31.439 29.700 0.178 0.000 1.151 215 E HN 0.353 nan 8.360 nan 0.000 0.398 216 D N 0.941 121.554 120.400 0.355 0.000 2.372 216 D HA 0.092 4.732 4.640 0.001 0.000 0.243 216 D C -0.593 175.835 176.300 0.212 0.000 1.121 216 D CA -0.138 54.073 54.000 0.351 0.000 0.898 216 D CB 1.238 42.270 40.800 0.386 0.000 1.202 216 D HN 0.005 nan 8.370 nan 0.000 0.428 217 V N 2.359 122.318 119.914 0.075 0.000 2.284 217 V HA 0.409 4.530 4.120 0.001 0.000 0.260 217 V C 0.127 176.282 176.094 0.102 0.000 1.084 217 V CA -0.025 62.279 62.300 0.007 0.000 0.894 217 V CB -0.511 31.169 31.823 -0.239 0.000 1.119 217 V HN 0.705 nan 8.190 nan 0.000 0.484 218 S N 3.392 119.291 115.700 0.332 0.000 2.645 218 S HA 0.436 4.906 4.470 0.001 0.000 0.268 218 S C -0.264 174.494 174.600 0.263 0.000 1.110 218 S CA -0.579 57.810 58.200 0.315 0.000 0.823 218 S CB 1.666 65.013 63.200 0.244 0.000 1.091 218 S HN 0.277 nan 8.310 nan 0.000 0.466 219 L N 1.146 122.451 121.223 0.137 0.000 2.071 219 L HA 0.558 4.899 4.340 0.001 0.000 0.201 219 L C 0.569 177.318 176.870 -0.202 0.000 1.076 219 L CA 1.728 56.552 54.840 -0.026 0.000 0.755 219 L CB -0.492 41.462 42.059 -0.175 0.000 0.915 219 L HN 0.853 nan 8.230 nan 0.000 0.445 220 I N -4.543 115.869 120.570 -0.264 0.000 3.074 220 I HA 0.502 4.672 4.170 0.001 0.000 0.310 220 I C -0.993 175.026 176.117 -0.163 0.000 1.153 220 I CA -0.613 60.518 61.300 -0.281 0.000 0.993 220 I CB 2.088 39.831 38.000 -0.428 0.000 1.237 220 I HN -0.225 nan 8.210 nan 0.000 0.443 221 T N 3.026 117.499 114.554 -0.134 0.000 2.812 221 T HA 0.564 4.914 4.350 0.001 0.000 0.282 221 T C -0.647 173.969 174.700 -0.138 0.000 0.990 221 T CA -0.448 61.587 62.100 -0.108 0.000 0.960 221 T CB 1.824 70.692 68.868 -0.000 0.000 0.948 221 T HN 0.425 nan 8.240 nan 0.000 0.438 222 V N 4.853 124.703 119.914 -0.107 0.000 2.325 222 V HA 0.485 4.605 4.120 0.001 0.000 0.280 222 V C -0.728 175.449 176.094 0.138 0.000 1.016 222 V CA -0.737 61.559 62.300 -0.006 0.000 0.818 222 V CB 1.038 32.852 31.823 -0.015 0.000 1.019 222 V HN 0.663 nan 8.190 nan 0.000 0.434 223 L N 5.565 126.902 121.223 0.191 0.000 2.341 223 L HA 0.655 4.995 4.340 0.001 0.000 0.278 223 L C -1.154 175.827 176.870 0.186 0.000 1.005 223 L CA -0.466 54.479 54.840 0.174 0.000 0.818 223 L CB 1.692 43.770 42.059 0.031 0.000 1.259 223 L HN 0.587 nan 8.230 nan 0.000 0.418 224 Y N 4.128 124.432 120.300 0.008 0.000 2.360 224 Y HA 0.667 5.218 4.550 0.002 0.000 0.337 224 Y C -0.795 175.073 175.900 -0.053 0.000 1.039 224 Y CA -0.200 57.772 58.100 -0.214 0.000 1.109 224 Y CB 1.230 39.489 38.460 -0.335 0.000 1.201 224 Y HN 0.702 nan 8.280 nan 0.000 0.458 225 Q N 3.010 122.273 119.800 -0.896 0.000 2.421 225 Q HA 0.434 4.774 4.340 0.001 0.000 0.280 225 Q C -0.719 174.840 176.000 -0.734 0.000 1.085 225 Q CA -1.209 54.260 55.803 -0.557 0.000 0.807 225 Q CB 2.401 30.998 28.738 -0.234 0.000 1.405 225 Q HN 0.730 nan 8.270 nan 0.000 0.419 226 S N 1.289 116.797 115.700 -0.321 0.000 2.580 226 S HA -0.021 4.449 4.470 0.001 0.000 0.261 226 S C 0.458 174.954 174.600 -0.173 0.000 1.366 226 S CA -0.250 57.845 58.200 -0.175 0.000 0.996 226 S CB 0.113 63.288 63.200 -0.041 0.000 0.902 226 S HN 0.568 nan 8.310 nan 0.000 0.566 227 N N 1.293 119.929 118.700 -0.107 0.000 3.254 227 N HA 0.191 4.932 4.740 0.001 0.000 0.308 227 N C -1.483 173.980 175.510 -0.080 0.000 1.281 227 N CA -0.057 52.936 53.050 -0.095 0.000 1.212 227 N CB -0.559 37.888 38.487 -0.068 0.000 1.478 227 N HN 0.257 nan 8.380 nan 0.000 0.548 228 V N 1.866 121.726 119.914 -0.089 0.000 2.447 228 V HA 0.229 4.350 4.120 0.001 0.000 0.292 228 V C 0.022 176.056 176.094 -0.100 0.000 1.021 228 V CA -1.021 61.225 62.300 -0.090 0.000 0.850 228 V CB 1.532 33.300 31.823 -0.092 0.000 1.005 228 V HN 0.315 nan 8.190 nan 0.000 0.426 229 Q N 3.840 123.586 119.800 -0.089 0.000 2.286 229 Q HA 0.051 4.391 4.340 0.001 0.000 0.290 229 Q C 0.510 176.448 176.000 -0.102 0.000 1.049 229 Q CA 1.245 57.000 55.803 -0.081 0.000 0.923 229 Q CB 0.790 29.489 28.738 -0.065 0.000 1.183 229 Q HN 1.081 nan 8.270 nan 0.000 0.383 230 N N 2.362 121.005 118.700 -0.095 0.000 1.963 230 N HA 0.095 4.835 4.740 0.001 0.000 0.244 230 N C -0.450 175.022 175.510 -0.063 0.000 1.288 230 N CA -0.253 52.733 53.050 -0.107 0.000 0.800 230 N CB -0.052 38.335 38.487 -0.167 0.000 1.293 230 N HN 0.313 nan 8.380 nan 0.000 0.483 231 L N 1.419 122.607 121.223 -0.059 0.000 2.395 231 L HA 0.419 4.759 4.340 0.001 0.000 0.269 231 L C -0.286 176.557 176.870 -0.045 0.000 1.133 231 L CA -0.290 54.529 54.840 -0.036 0.000 0.812 231 L CB 1.332 43.327 42.059 -0.106 0.000 1.125 231 L HN 0.277 nan 8.230 nan 0.000 0.452 232 Q N 1.609 121.429 119.800 0.034 0.000 2.372 232 Q HA 0.574 4.914 4.340 0.001 0.000 0.273 232 Q C -1.396 174.712 176.000 0.180 0.000 1.078 232 Q CA -0.643 55.214 55.803 0.090 0.000 0.806 232 Q CB 3.474 32.310 28.738 0.164 0.000 1.332 232 Q HN 0.401 nan 8.270 nan 0.000 0.435 233 V N 1.356 121.335 119.914 0.109 0.000 2.555 233 V HA 0.330 4.451 4.120 0.001 0.000 0.302 233 V C -0.915 175.170 176.094 -0.016 0.000 1.038 233 V CA -0.491 61.880 62.300 0.118 0.000 0.887 233 V CB 1.890 33.728 31.823 0.025 0.000 0.991 233 V HN 0.831 nan 8.190 nan 0.000 0.434 234 E N 3.791 123.857 120.200 -0.224 0.000 2.259 234 E HA 0.490 4.840 4.350 0.001 0.000 0.281 234 E C -0.153 176.293 176.600 -0.257 0.000 1.037 234 E CA -0.094 55.929 56.400 -0.628 0.000 0.854 234 E CB 0.983 30.191 29.700 -0.820 0.000 1.051 234 E HN 0.969 nan 8.360 nan 0.000 0.409 235 T N 0.283 114.701 114.554 -0.227 0.000 2.773 235 T HA 0.567 4.918 4.350 0.001 0.000 0.278 235 T C 0.987 175.616 174.700 -0.119 0.000 1.011 235 T CA -0.159 61.871 62.100 -0.115 0.000 1.014 235 T CB 1.183 70.015 68.868 -0.060 0.000 1.293 235 T HN 0.318 nan 8.240 nan 0.000 0.554 236 A N 0.143 122.919 122.820 -0.073 0.000 1.969 236 A HA 0.369 4.689 4.320 0.001 0.000 0.218 236 A C 2.247 179.797 177.584 -0.056 0.000 1.169 236 A CA 1.484 53.484 52.037 -0.062 0.000 0.635 236 A CB -1.344 17.632 19.000 -0.040 0.000 0.810 236 A HN 1.319 nan 8.150 nan 0.000 0.445 237 A N -1.206 121.586 122.820 -0.048 0.000 2.327 237 A HA 0.498 4.819 4.320 0.001 0.000 0.228 237 A C 1.219 178.782 177.584 -0.034 0.000 1.275 237 A CA 1.046 53.064 52.037 -0.032 0.000 0.875 237 A CB -1.223 17.766 19.000 -0.019 0.000 0.925 237 A HN 2.041 nan 8.150 nan 0.000 0.493 238 G N -1.613 107.145 108.800 -0.069 0.000 2.549 238 G HA2 -0.096 3.865 3.960 0.001 0.000 0.404 238 G HA3 -0.096 3.865 3.960 0.001 0.000 0.404 238 G C -0.582 174.256 174.900 -0.104 0.000 1.292 238 G CA -0.722 44.340 45.100 -0.064 0.000 0.935 238 G HN 0.292 nan 8.290 nan 0.000 0.512 239 Y N 1.600 121.894 120.300 -0.010 0.000 2.442 239 Y HA 0.469 5.019 4.550 0.001 0.000 0.330 239 Y C 1.380 177.277 175.900 -0.005 0.000 1.129 239 Y CA 0.724 58.824 58.100 -0.001 0.000 1.365 239 Y CB 0.872 39.336 38.460 0.007 0.000 1.233 239 Y HN 0.538 nan 8.280 nan 0.000 0.529 240 Q N 2.051 121.917 119.800 0.110 0.000 2.377 240 Q HA 0.273 4.613 4.340 0.001 0.000 0.271 240 Q C -1.404 174.619 176.000 0.037 0.000 1.077 240 Q CA -1.265 54.571 55.803 0.054 0.000 0.820 240 Q CB 1.876 30.622 28.738 0.013 0.000 1.347 240 Q HN 0.540 nan 8.270 nan 0.000 0.444 241 D N 1.735 122.144 120.400 0.015 0.000 2.351 241 D HA 0.221 4.862 4.640 0.001 0.000 0.251 241 D C -0.476 175.797 176.300 -0.045 0.000 1.137 241 D CA 0.156 54.148 54.000 -0.012 0.000 0.879 241 D CB 0.800 41.594 40.800 -0.009 0.000 1.181 241 D HN 0.337 nan 8.370 nan 0.000 0.448 242 I N 2.837 123.351 120.570 -0.093 0.000 2.312 242 I HA 0.033 4.203 4.170 0.001 0.000 0.291 242 I C 1.186 177.284 176.117 -0.032 0.000 1.031 242 I CA -0.595 60.632 61.300 -0.122 0.000 1.293 242 I CB 0.534 38.348 38.000 -0.309 0.000 1.403 242 I HN 0.291 nan 8.210 nan 0.000 0.484 243 E N 6.415 126.635 120.200 0.034 0.000 2.413 243 E HA 0.335 4.686 4.350 0.001 0.000 0.263 243 E C -0.317 176.338 176.600 0.091 0.000 1.015 243 E CA -0.728 55.699 56.400 0.045 0.000 0.916 243 E CB 0.882 30.609 29.700 0.045 0.000 0.947 243 E HN 0.602 nan 8.360 nan 0.000 0.440 244 A N 2.655 125.479 122.820 0.007 0.000 2.351 244 A HA 0.230 4.551 4.320 0.001 0.000 0.257 244 A C -0.214 177.281 177.584 -0.147 0.000 1.087 244 A CA -0.278 51.749 52.037 -0.017 0.000 0.798 244 A CB 0.665 19.625 19.000 -0.067 0.000 1.033 244 A HN 0.748 nan 8.150 nan 0.000 0.488 245 D N 0.614 120.856 120.400 -0.264 0.000 2.318 245 D HA 0.120 4.760 4.640 0.001 0.000 0.233 245 D C -0.805 175.321 176.300 -0.290 0.000 1.348 245 D CA -0.332 53.391 54.000 -0.461 0.000 0.983 245 D CB 0.768 40.901 40.800 -1.111 0.000 1.416 245 D HN 0.507 nan 8.370 nan 0.000 0.558 246 D N 1.465 121.760 120.400 -0.175 0.000 2.323 246 D HA -0.051 4.590 4.640 0.001 0.000 0.239 246 D C 1.159 177.535 176.300 0.126 0.000 1.129 246 D CA 0.201 54.133 54.000 -0.113 0.000 0.865 246 D CB -0.042 40.710 40.800 -0.080 0.000 0.913 246 D HN 0.296 nan 8.370 nan 0.000 0.517 247 T N -4.728 109.863 114.554 0.061 0.000 2.971 247 T HA 0.361 4.711 4.350 0.001 0.000 0.252 247 T C 1.022 175.892 174.700 0.283 0.000 1.022 247 T CA 0.086 62.278 62.100 0.153 0.000 0.980 247 T CB 0.517 69.424 68.868 0.066 0.000 1.044 247 T HN 0.122 nan 8.240 nan 0.000 0.501 248 G N -0.419 108.491 108.800 0.183 0.000 2.644 248 G HA2 0.608 4.569 3.960 0.001 0.000 0.307 248 G HA3 0.608 4.569 3.960 0.001 0.000 0.307 248 G C -1.809 173.247 174.900 0.259 0.000 1.250 248 G CA -1.036 44.277 45.100 0.356 0.000 0.996 248 G HN 0.265 nan 8.290 nan 0.000 0.489 249 Y N -0.592 119.897 120.300 0.314 0.000 2.331 249 Y HA 0.426 4.976 4.550 -0.000 0.000 0.338 249 Y C 0.167 176.121 175.900 0.090 0.000 0.992 249 Y CA -0.525 57.674 58.100 0.165 0.000 1.121 249 Y CB 2.063 40.517 38.460 -0.009 0.000 1.184 249 Y HN 0.378 nan 8.280 nan 0.000 0.469 250 L N 5.726 126.976 121.223 0.045 0.000 2.281 250 L HA 0.422 4.762 4.340 0.001 0.000 0.285 250 L C -1.108 175.614 176.870 -0.248 0.000 1.074 250 L CA -0.082 54.538 54.840 -0.368 0.000 0.817 250 L CB -0.123 41.696 42.059 -0.401 0.000 1.168 250 L HN 0.368 nan 8.230 nan 0.000 0.434 251 I N 5.686 125.963 120.570 -0.489 0.000 2.493 251 I HA 0.510 4.680 4.170 0.001 0.000 0.298 251 I C -0.355 175.437 176.117 -0.541 0.000 0.998 251 I CA -0.511 60.458 61.300 -0.552 0.000 1.137 251 I CB 1.476 38.860 38.000 -1.027 0.000 1.310 251 I HN 0.795 nan 8.210 nan 0.000 0.445 252 N N 3.830 122.260 118.700 -0.449 0.000 2.708 252 N HA 0.354 5.094 4.740 0.001 0.000 0.257 252 N C -1.407 173.904 175.510 -0.331 0.000 1.373 252 N CA -0.419 52.279 53.050 -0.586 0.000 0.843 252 N CB 1.744 39.500 38.487 -1.219 0.000 1.503 252 N HN 0.430 nan 8.380 nan 0.000 0.504 253 C N 0.100 119.230 119.300 -0.283 0.000 2.534 253 C HA 0.771 5.231 4.460 0.001 0.000 0.385 253 C C 1.410 176.340 174.990 -0.099 0.000 1.264 253 C CA 0.013 58.909 59.018 -0.202 0.000 2.342 253 C CB 0.411 28.072 27.740 -0.132 0.000 2.564 253 C HN 0.772 nan 8.230 nan 0.000 0.603 254 G N 0.550 109.331 108.800 -0.032 0.000 2.552 254 G HA2 0.445 4.406 3.960 0.001 0.000 0.318 254 G HA3 0.445 4.406 3.960 0.001 0.000 0.318 254 G C 0.810 175.776 174.900 0.110 0.000 1.240 254 G CA 0.268 45.427 45.100 0.098 0.000 1.002 254 G HN 0.865 nan 8.290 nan 0.000 0.493 255 S N -1.419 114.402 115.700 0.202 0.000 2.474 255 S HA -0.156 4.314 4.470 0.001 0.000 0.235 255 S C 1.813 176.453 174.600 0.066 0.000 0.997 255 S CA 0.968 59.275 58.200 0.179 0.000 0.949 255 S CB -0.418 62.932 63.200 0.250 0.000 0.766 255 S HN 0.573 nan 8.310 nan 0.000 0.517 256 Y N 1.510 121.658 120.300 -0.255 0.000 2.263 256 Y HA 0.063 4.613 4.550 0.001 0.000 0.292 256 Y C 2.369 178.173 175.900 -0.160 0.000 1.130 256 Y CA 1.528 59.312 58.100 -0.527 0.000 1.179 256 Y CB -0.353 37.614 38.460 -0.820 0.000 0.998 256 Y HN 0.341 nan 8.280 nan 0.000 0.532 257 M N 0.144 119.723 119.600 -0.036 0.000 2.132 257 M HA -0.072 4.408 4.480 0.001 0.000 0.263 257 M C 2.217 178.477 176.300 -0.067 0.000 1.065 257 M CA 1.997 57.254 55.300 -0.072 0.000 1.122 257 M CB -0.674 31.860 32.600 -0.111 0.000 1.365 257 M HN 0.230 nan 8.290 nan 0.000 0.411 258 A N -1.253 121.549 122.820 -0.029 0.000 1.902 258 A HA -0.239 4.081 4.320 0.001 0.000 0.217 258 A C 2.083 179.629 177.584 -0.065 0.000 1.181 258 A CA 2.228 54.257 52.037 -0.014 0.000 0.623 258 A CB -1.280 17.740 19.000 0.033 0.000 0.818 258 A HN 0.754 nan 8.150 nan 0.000 0.443 259 H N 0.028 118.979 119.070 -0.199 0.000 2.293 259 H HA -0.013 4.544 4.556 0.001 0.000 0.300 259 H C 1.716 176.866 175.328 -0.297 0.000 1.082 259 H CA 2.035 57.933 56.048 -0.250 0.000 1.308 259 H CB -0.317 29.239 29.762 -0.344 0.000 1.375 259 H HN 0.350 nan 8.280 nan 0.000 0.495 260 L N -0.182 120.780 121.223 -0.435 0.000 2.131 260 L HA -0.104 4.236 4.340 0.001 0.000 0.210 260 L C 2.090 178.598 176.870 -0.603 0.000 1.092 260 L CA 1.700 56.291 54.840 -0.415 0.000 0.759 260 L CB -0.471 41.517 42.059 -0.117 0.000 0.903 260 L HN 0.527 nan 8.230 nan 0.000 0.435 261 T N -4.897 109.345 114.554 -0.520 0.000 3.105 261 T HA 0.092 4.442 4.350 0.001 0.000 0.253 261 T C 0.858 175.319 174.700 -0.397 0.000 1.047 261 T CA 0.022 61.732 62.100 -0.650 0.000 0.944 261 T CB -0.173 68.468 68.868 -0.377 0.000 1.016 261 T HN 0.284 nan 8.240 nan 0.000 0.544 262 N N 2.118 120.621 118.700 -0.328 0.000 2.740 262 N HA -0.242 4.498 4.740 0.001 0.000 0.248 262 N C 0.130 175.586 175.510 -0.089 0.000 1.062 262 N CA 0.962 53.891 53.050 -0.201 0.000 0.704 262 N CB -2.072 36.301 38.487 -0.190 0.000 0.968 262 N HN 0.557 nan 8.380 nan 0.000 0.547 263 N N -2.572 116.093 118.700 -0.059 0.000 2.800 263 N HA -0.287 4.454 4.740 0.001 0.000 0.250 263 N C 0.515 176.064 175.510 0.064 0.000 1.078 263 N CA 1.246 54.301 53.050 0.008 0.000 0.804 263 N CB -1.628 36.867 38.487 0.012 0.000 1.135 263 N HN 0.639 nan 8.380 nan 0.000 0.565 264 Y N -0.010 120.237 120.300 -0.088 0.000 2.200 264 Y HA 0.014 4.565 4.550 0.001 0.000 0.290 264 Y C 0.299 176.290 175.900 0.151 0.000 1.137 264 Y CA 1.733 59.803 58.100 -0.049 0.000 1.163 264 Y CB -0.057 38.290 38.460 -0.189 0.000 0.988 264 Y HN 0.315 nan 8.280 nan 0.000 0.518 265 Y N 2.658 122.916 120.300 -0.070 0.000 2.593 265 Y HA 0.274 4.825 4.550 0.001 0.000 0.331 265 Y C 0.103 175.964 175.900 -0.065 0.000 0.986 265 Y CA -1.391 56.642 58.100 -0.113 0.000 1.262 265 Y CB 0.388 38.833 38.460 -0.025 0.000 1.098 265 Y HN -0.160 nan 8.280 nan 0.000 0.506 266 K N 1.863 122.310 120.400 0.079 0.000 2.258 266 K HA 0.409 4.729 4.320 0.001 0.000 0.264 266 K C -0.024 176.590 176.600 0.024 0.000 1.007 266 K CA -0.464 55.848 56.287 0.042 0.000 0.941 266 K CB 0.757 33.271 32.500 0.024 0.000 0.966 266 K HN 0.608 nan 8.250 nan 0.000 0.480 267 A N 4.257 127.100 122.820 0.039 0.000 2.343 267 A HA 0.243 4.564 4.320 0.001 0.000 0.305 267 A C -2.110 175.513 177.584 0.065 0.000 1.308 267 A CA -1.513 50.548 52.037 0.041 0.000 0.949 267 A CB -0.376 18.680 19.000 0.094 0.000 1.148 267 A HN 0.399 nan 8.150 nan 0.000 0.545 268 P HA 0.153 nan 4.420 nan 0.000 0.268 268 P C -0.401 177.073 177.300 0.290 0.000 1.204 268 P CA 0.228 63.400 63.100 0.119 0.000 0.768 268 P CB 0.651 32.399 31.700 0.080 0.000 0.842 269 I N 5.083 125.784 120.570 0.219 0.000 2.441 269 I HA 0.176 4.346 4.170 0.001 0.000 0.287 269 I C 1.171 177.475 176.117 0.313 0.000 1.049 269 I CA 0.046 61.476 61.300 0.217 0.000 1.381 269 I CB 0.142 38.233 38.000 0.153 0.000 1.409 269 I HN 0.528 nan 8.210 nan 0.000 0.523 270 H N 6.191 125.354 119.070 0.154 0.000 2.990 270 H HA 0.762 5.319 4.556 0.001 0.000 0.343 270 H C -1.330 174.124 175.328 0.209 0.000 1.270 270 H CA -1.294 54.885 56.048 0.217 0.000 1.118 270 H CB 1.635 31.541 29.762 0.241 0.000 1.861 270 H HN 0.661 nan 8.280 nan 0.000 0.544 271 R N 0.053 120.747 120.500 0.323 0.000 2.781 271 R HA 0.639 4.980 4.340 0.001 0.000 0.269 271 R C -1.926 174.542 176.300 0.279 0.000 1.025 271 R CA -1.064 55.214 56.100 0.297 0.000 0.914 271 R CB 1.681 32.082 30.300 0.169 0.000 1.236 271 R HN 0.259 nan 8.270 nan 0.000 0.465 272 V N 2.153 122.236 119.914 0.283 0.000 2.334 272 V HA 0.316 4.437 4.120 0.001 0.000 0.281 272 V C 0.012 176.171 176.094 0.108 0.000 1.016 272 V CA -0.839 61.571 62.300 0.184 0.000 0.832 272 V CB 1.258 33.213 31.823 0.220 0.000 0.999 272 V HN 0.610 nan 8.190 nan 0.000 0.439 273 K N 3.058 123.480 120.400 0.036 0.000 2.355 273 K HA 0.105 4.425 4.320 0.001 0.000 0.270 273 K C -0.312 176.306 176.600 0.030 0.000 1.003 273 K CA -0.371 55.936 56.287 0.033 0.000 0.957 273 K CB 1.050 33.542 32.500 -0.014 0.000 0.939 273 K HN 0.705 nan 8.250 nan 0.000 0.482 274 W N 3.645 124.895 121.300 -0.083 0.000 2.303 274 W HA 0.261 4.922 4.660 0.002 0.000 0.318 274 W C -1.201 175.222 176.519 -0.159 0.000 1.362 274 W CA -0.289 56.978 57.345 -0.130 0.000 1.234 274 W CB 0.468 29.834 29.460 -0.157 0.000 1.248 274 W HN 0.093 nan 8.180 nan 0.000 0.546 275 V N 7.276 126.620 119.914 -0.950 0.000 2.577 275 V HA 0.126 4.247 4.120 0.001 0.000 0.303 275 V C -0.294 175.192 176.094 -1.013 0.000 1.042 275 V CA -1.176 60.545 62.300 -0.965 0.000 0.872 275 V CB 1.632 33.177 31.823 -0.463 0.000 0.998 275 V HN 0.526 nan 8.190 nan 0.000 0.423 276 N N 3.627 121.709 118.700 -1.030 0.000 2.807 276 N HA 0.595 5.336 4.740 0.001 0.000 0.259 276 N C -0.444 175.084 175.510 0.029 0.000 1.149 276 N CA 0.251 53.072 53.050 -0.382 0.000 1.042 276 N CB 0.685 39.046 38.487 -0.211 0.000 1.367 276 N HN 0.983 nan 8.380 nan 0.000 0.516 277 A N 1.855 124.723 122.820 0.080 0.000 2.547 277 A HA 0.377 4.698 4.320 0.001 0.000 0.297 277 A C -0.862 176.821 177.584 0.166 0.000 1.056 277 A CA -0.791 51.322 52.037 0.127 0.000 0.688 277 A CB 0.979 19.968 19.000 -0.019 0.000 1.282 277 A HN 0.419 nan 8.150 nan 0.000 0.400 278 E N 1.521 121.820 120.200 0.165 0.000 2.166 278 E HA 0.453 4.804 4.350 0.001 0.000 0.279 278 E C 0.221 176.883 176.600 0.102 0.000 1.095 278 E CA 0.280 56.767 56.400 0.146 0.000 0.888 278 E CB 0.041 29.811 29.700 0.117 0.000 1.041 278 E HN 0.610 nan 8.360 nan 0.000 0.414 279 R N 2.384 122.962 120.500 0.131 0.000 2.752 279 R HA 0.489 4.829 4.340 0.001 0.000 0.271 279 R C -0.913 175.489 176.300 0.169 0.000 1.026 279 R CA -1.060 55.108 56.100 0.112 0.000 0.901 279 R CB 1.081 31.413 30.300 0.052 0.000 1.243 279 R HN 0.363 nan 8.270 nan 0.000 0.463 280 Q N 0.412 120.307 119.800 0.157 0.000 2.377 280 Q HA 0.493 4.833 4.340 0.001 0.000 0.271 280 Q C -1.277 174.832 176.000 0.180 0.000 1.077 280 Q CA -1.058 54.872 55.803 0.212 0.000 0.820 280 Q CB 2.576 31.465 28.738 0.250 0.000 1.347 280 Q HN 0.573 nan 8.270 nan 0.000 0.444 281 S N 2.342 118.178 115.700 0.227 0.000 2.779 281 S HA 0.498 4.969 4.470 0.001 0.000 0.293 281 S C -1.311 173.395 174.600 0.178 0.000 1.150 281 S CA -0.557 57.749 58.200 0.177 0.000 1.057 281 S CB 0.305 63.645 63.200 0.234 0.000 1.021 281 S HN 0.549 nan 8.310 nan 0.000 0.485 282 L N 6.690 128.017 121.223 0.174 0.000 2.502 282 L HA 0.449 4.789 4.340 0.001 0.000 0.247 282 L C -2.367 174.591 176.870 0.147 0.000 1.180 282 L CA -1.728 53.225 54.840 0.189 0.000 0.956 282 L CB 1.248 43.455 42.059 0.247 0.000 1.282 282 L HN 0.420 nan 8.230 nan 0.000 0.470 283 P HA 0.146 nan 4.420 nan 0.000 0.278 283 P C -1.075 176.097 177.300 -0.213 0.000 1.238 283 P CA -0.244 62.726 63.100 -0.217 0.000 0.794 283 P CB 1.367 32.683 31.700 -0.640 0.000 0.955 284 F N 3.150 122.857 119.950 -0.405 0.000 2.403 284 F HA 0.467 4.995 4.527 0.003 0.000 0.355 284 F C -1.162 174.371 175.800 -0.445 0.000 1.119 284 F CA -1.468 56.318 58.000 -0.356 0.000 1.007 284 F CB 0.474 39.319 39.000 -0.258 0.000 1.194 284 F HN 0.078 nan 8.300 nan 0.000 0.443 285 F N 6.085 125.770 119.950 -0.442 0.000 2.413 285 F HA 0.353 4.881 4.527 0.002 0.000 0.359 285 F C 0.109 175.510 175.800 -0.664 0.000 1.122 285 F CA -0.880 56.887 58.000 -0.388 0.000 1.160 285 F CB 0.915 39.796 39.000 -0.199 0.000 1.146 285 F HN 0.060 nan 8.300 nan 0.000 0.514 286 V N 5.057 124.712 119.914 -0.431 0.000 2.370 286 V HA 0.095 4.215 4.120 0.001 0.000 0.257 286 V C -0.085 175.804 176.094 -0.342 0.000 1.064 286 V CA -0.274 61.703 62.300 -0.538 0.000 0.975 286 V CB -0.529 30.935 31.823 -0.598 0.000 1.067 286 V HN 0.628 nan 8.190 nan 0.000 0.485 287 N N 4.518 123.060 118.700 -0.263 0.000 2.370 287 N HA 0.627 5.368 4.740 0.001 0.000 0.303 287 N C -0.160 175.087 175.510 -0.439 0.000 1.103 287 N CA -0.631 52.194 53.050 -0.374 0.000 0.848 287 N CB 2.482 40.955 38.487 -0.024 0.000 1.235 287 N HN 0.341 nan 8.380 nan 0.000 0.496 288 L N -0.151 120.407 121.223 -1.109 0.000 2.946 288 L HA 0.544 4.884 4.340 0.001 0.000 0.189 288 L C 1.555 178.356 176.870 -0.115 0.000 1.249 288 L CA -0.834 53.748 54.840 -0.430 0.000 1.098 288 L CB -0.085 41.651 42.059 -0.538 0.000 2.064 288 L HN 0.453 nan 8.230 nan 0.000 0.522 289 G N -2.178 106.677 108.800 0.092 0.000 2.528 289 G HA2 0.138 4.098 3.960 0.001 0.000 0.289 289 G HA3 0.138 4.098 3.960 0.001 0.000 0.289 289 G C -0.025 175.050 174.900 0.292 0.000 1.192 289 G CA -0.207 45.043 45.100 0.250 0.000 0.921 289 G HN 0.522 nan 8.290 nan 0.000 0.512 290 Y N -0.295 120.166 120.300 0.268 0.000 2.165 290 Y HA -0.146 4.404 4.550 0.001 0.000 0.286 290 Y C 2.018 178.044 175.900 0.209 0.000 1.155 290 Y CA 2.356 60.612 58.100 0.260 0.000 1.164 290 Y CB 0.419 39.088 38.460 0.349 0.000 0.978 290 Y HN 0.409 nan 8.280 nan 0.000 0.513 291 D N -0.862 119.704 120.400 0.277 0.000 2.349 291 D HA 0.065 4.705 4.640 0.001 0.000 0.214 291 D C 0.170 176.559 176.300 0.149 0.000 1.063 291 D CA 0.258 54.364 54.000 0.177 0.000 0.847 291 D CB 0.001 40.929 40.800 0.213 0.000 0.933 291 D HN 0.042 nan 8.370 nan 0.000 0.513 292 S N 0.364 116.164 115.700 0.167 0.000 2.544 292 S HA 0.174 4.645 4.470 0.001 0.000 0.290 292 S C 0.188 174.834 174.600 0.076 0.000 1.276 292 S CA -0.122 58.162 58.200 0.140 0.000 1.075 292 S CB 1.174 64.435 63.200 0.102 0.000 0.849 292 S HN -0.088 nan 8.310 nan 0.000 0.494 293 V N 5.670 125.602 119.914 0.030 0.000 2.525 293 V HA 0.435 4.555 4.120 0.001 0.000 0.299 293 V C -0.286 175.782 176.094 -0.043 0.000 1.034 293 V CA -0.537 61.803 62.300 0.065 0.000 0.863 293 V CB 1.487 33.362 31.823 0.087 0.000 0.999 293 V HN 0.757 nan 8.190 nan 0.000 0.423 294 I N 3.480 124.056 120.570 0.009 0.000 2.354 294 I HA 0.396 4.566 4.170 0.001 0.000 0.292 294 I C -0.404 175.749 176.117 0.060 0.000 0.989 294 I CA -0.617 60.649 61.300 -0.057 0.000 1.188 294 I CB 1.762 39.726 38.000 -0.061 0.000 1.342 294 I HN 0.510 nan 8.210 nan 0.000 0.457 295 D N 8.237 128.687 120.400 0.083 0.000 2.383 295 D HA 0.191 4.831 4.640 0.001 0.000 0.252 295 D C -2.214 174.195 176.300 0.182 0.000 1.166 295 D CA -1.021 53.044 54.000 0.109 0.000 0.879 295 D CB 0.741 41.598 40.800 0.096 0.000 1.164 295 D HN 0.155 nan 8.370 nan 0.000 0.462 296 P HA 0.130 nan 4.420 nan 0.000 0.267 296 P C -0.576 176.788 177.300 0.106 0.000 1.200 296 P CA 0.019 63.089 63.100 -0.050 0.000 0.772 296 P CB 0.335 31.858 31.700 -0.295 0.000 0.855 297 F N -1.013 118.874 119.950 -0.104 0.000 2.754 297 F HA 0.754 5.282 4.527 0.000 0.000 0.320 297 F C -1.288 174.432 175.800 -0.133 0.000 1.156 297 F CA -1.085 56.853 58.000 -0.104 0.000 0.950 297 F CB 1.446 40.388 39.000 -0.096 0.000 1.388 297 F HN 0.045 nan 8.300 nan 0.000 0.485 298 D N 0.784 121.162 120.400 -0.036 0.000 2.479 298 D HA 0.401 5.041 4.640 0.001 0.000 0.246 298 D C -2.425 173.791 176.300 -0.140 0.000 1.336 298 D CA -2.212 51.680 54.000 -0.181 0.000 0.967 298 D CB 2.284 43.003 40.800 -0.135 0.000 1.275 298 D HN 0.200 nan 8.370 nan 0.000 0.577 299 P HA 0.112 nan 4.420 nan 0.000 0.242 299 P C 0.847 177.864 177.300 -0.473 0.000 1.197 299 P CA 0.429 63.288 63.100 -0.403 0.000 0.765 299 P CB 0.326 31.626 31.700 -0.667 0.000 0.936 300 R N -0.875 119.398 120.500 -0.379 0.000 2.280 300 R HA 0.120 4.461 4.340 0.001 0.000 0.195 300 R C 0.487 176.713 176.300 -0.123 0.000 0.935 300 R CA 0.302 56.271 56.100 -0.218 0.000 1.033 300 R CB 0.229 30.457 30.300 -0.119 0.000 0.964 300 R HN 0.207 nan 8.270 nan 0.000 0.489 301 E N 0.368 120.500 120.200 -0.113 0.000 2.204 301 E HA 0.148 4.498 4.350 0.001 0.000 0.276 301 E C -1.938 174.624 176.600 -0.065 0.000 0.974 301 E CA -2.198 54.160 56.400 -0.071 0.000 0.815 301 E CB 1.434 31.099 29.700 -0.057 0.000 1.119 301 E HN -0.173 nan 8.360 nan 0.000 0.393 302 P HA -0.171 nan 4.420 nan 0.000 0.216 302 P C 0.746 178.020 177.300 -0.044 0.000 1.153 302 P CA 1.397 64.470 63.100 -0.045 0.000 0.858 302 P CB 0.250 31.929 31.700 -0.034 0.000 0.789 303 N N -1.584 117.094 118.700 -0.037 0.000 2.398 303 N HA 0.081 4.822 4.740 0.001 0.000 0.188 303 N C 1.233 176.725 175.510 -0.031 0.000 1.122 303 N CA 0.798 53.828 53.050 -0.032 0.000 0.866 303 N CB -1.140 37.332 38.487 -0.024 0.000 0.970 303 N HN 0.168 nan 8.380 nan 0.000 0.462 304 G N -0.089 108.692 108.800 -0.032 0.000 2.166 304 G HA2 -0.367 3.594 3.960 0.001 0.000 0.260 304 G HA3 -0.367 3.594 3.960 0.001 0.000 0.260 304 G C -0.231 174.684 174.900 0.026 0.000 0.986 304 G CA 0.575 45.672 45.100 -0.006 0.000 0.683 304 G HN 0.516 nan 8.290 nan 0.000 0.527 305 K N 0.233 120.633 120.400 0.001 0.000 2.154 305 K HA 0.560 4.880 4.320 0.001 0.000 0.264 305 K C 0.271 176.862 176.600 -0.015 0.000 1.008 305 K CA 0.218 56.508 56.287 0.005 0.000 0.937 305 K CB 1.427 33.925 32.500 -0.004 0.000 1.002 305 K HN 0.180 nan 8.250 nan 0.000 0.469 306 S N 0.575 116.264 115.700 -0.019 0.000 2.568 306 S HA 0.217 4.688 4.470 0.001 0.000 0.293 306 S C -0.713 173.861 174.600 -0.043 0.000 1.089 306 S CA -0.824 57.343 58.200 -0.055 0.000 0.945 306 S CB 1.103 64.242 63.200 -0.102 0.000 1.077 306 S HN 0.495 nan 8.310 nan 0.000 0.485 307 D N 2.325 122.697 120.400 -0.045 0.000 2.561 307 D HA 0.248 4.889 4.640 0.001 0.000 0.232 307 D C -0.047 176.239 176.300 -0.023 0.000 1.198 307 D CA 0.115 54.100 54.000 -0.025 0.000 0.826 307 D CB 0.171 40.961 40.800 -0.016 0.000 0.992 307 D HN 0.333 nan 8.370 nan 0.000 0.490 308 R N 0.666 121.135 120.500 -0.051 0.000 2.604 308 R HA 0.284 4.625 4.340 0.001 0.000 0.287 308 R C 0.178 176.482 176.300 0.007 0.000 0.970 308 R CA -0.696 55.383 56.100 -0.036 0.000 0.946 308 R CB 1.811 31.988 30.300 -0.205 0.000 1.127 308 R HN -0.099 nan 8.270 nan 0.000 0.473 309 E N 2.697 122.955 120.200 0.098 0.000 2.301 309 E HA 0.230 4.580 4.350 0.001 0.000 0.275 309 E C -2.226 174.477 176.600 0.171 0.000 1.030 309 E CA -2.245 54.214 56.400 0.100 0.000 0.852 309 E CB 0.831 30.580 29.700 0.081 0.000 1.060 309 E HN 0.279 nan 8.360 nan 0.000 0.401 310 P HA 0.042 nan 4.420 nan 0.000 0.266 310 P C -0.643 176.743 177.300 0.142 0.000 1.195 310 P CA -0.191 62.991 63.100 0.137 0.000 0.768 310 P CB 0.353 32.107 31.700 0.090 0.000 0.838 311 L N 2.684 124.006 121.223 0.166 0.000 2.406 311 L HA 0.443 4.784 4.340 0.001 0.000 0.272 311 L C -0.144 176.833 176.870 0.178 0.000 0.980 311 L CA -0.493 54.414 54.840 0.112 0.000 0.831 311 L CB 1.559 43.608 42.059 -0.016 0.000 1.253 311 L HN 0.416 nan 8.230 nan 0.000 0.406 312 S N 3.217 118.969 115.700 0.086 0.000 2.576 312 S HA 0.096 4.566 4.470 0.001 0.000 0.276 312 S C 1.031 175.627 174.600 -0.006 0.000 1.339 312 S CA -0.027 58.204 58.200 0.052 0.000 1.039 312 S CB 0.333 63.514 63.200 -0.032 0.000 0.902 312 S HN 0.673 nan 8.310 nan 0.000 0.516 313 Y N 3.163 123.373 120.300 -0.149 0.000 2.224 313 Y HA 0.018 4.569 4.550 0.001 0.000 0.289 313 Y C 2.364 178.151 175.900 -0.188 0.000 1.146 313 Y CA 2.061 59.983 58.100 -0.296 0.000 1.182 313 Y CB -0.870 37.372 38.460 -0.363 0.000 0.983 313 Y HN 0.915 nan 8.280 nan 0.000 0.524 314 G N -0.486 108.161 108.800 -0.255 0.000 2.418 314 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 314 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 314 G C 1.337 175.998 174.900 -0.398 0.000 1.158 314 G CA 1.236 45.965 45.100 -0.619 0.000 0.771 314 G HN 0.322 nan 8.290 nan 0.000 0.545 315 D N -0.572 119.634 120.400 -0.324 0.000 2.097 315 D HA -0.125 4.515 4.640 0.001 0.000 0.195 315 D C 1.959 178.180 176.300 -0.131 0.000 0.989 315 D CA 0.928 54.833 54.000 -0.158 0.000 0.827 315 D CB -0.451 40.291 40.800 -0.096 0.000 0.966 315 D HN 0.380 nan 8.370 nan 0.000 0.456 316 Y N 1.216 121.348 120.300 -0.280 0.000 2.097 316 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 316 Y C 2.164 177.871 175.900 -0.321 0.000 1.152 316 Y CA 1.333 59.245 58.100 -0.314 0.000 1.136 316 Y CB -0.542 37.658 38.460 -0.434 0.000 0.975 316 Y HN -0.034 nan 8.280 nan 0.000 0.498 317 L N 1.176 122.108 121.223 -0.485 0.000 2.005 317 L HA -0.220 4.120 4.340 0.001 0.000 0.207 317 L C 2.693 179.395 176.870 -0.281 0.000 1.072 317 L CA 2.428 57.013 54.840 -0.425 0.000 0.744 317 L CB -1.191 40.806 42.059 -0.104 0.000 0.895 317 L HN 0.590 nan 8.230 nan 0.000 0.433 318 Q N -1.001 118.711 119.800 -0.148 0.000 2.084 318 Q HA -0.261 4.080 4.340 0.001 0.000 0.202 318 Q C 1.979 177.901 176.000 -0.131 0.000 0.978 318 Q CA 1.945 57.697 55.803 -0.084 0.000 0.844 318 Q CB -1.114 27.632 28.738 0.013 0.000 0.898 318 Q HN 0.719 nan 8.270 nan 0.000 0.426 319 N N 1.122 119.723 118.700 -0.166 0.000 2.142 319 N HA -0.131 4.609 4.740 0.001 0.000 0.186 319 N C 1.984 177.364 175.510 -0.217 0.000 1.023 319 N CA 1.547 54.500 53.050 -0.162 0.000 0.852 319 N CB -0.296 38.104 38.487 -0.145 0.000 0.998 319 N HN 0.387 nan 8.380 nan 0.000 0.424 320 G N 1.519 110.104 108.800 -0.358 0.000 2.408 320 G HA2 -0.110 3.850 3.960 0.001 0.000 0.217 320 G HA3 -0.110 3.850 3.960 0.001 0.000 0.217 320 G C 1.823 176.565 174.900 -0.264 0.000 1.150 320 G CA 0.299 45.169 45.100 -0.383 0.000 0.776 320 G HN 0.263 nan 8.290 nan 0.000 0.542 321 L N 0.245 121.325 121.223 -0.238 0.000 2.093 321 L HA -0.049 4.291 4.340 0.001 0.000 0.208 321 L C 2.948 179.746 176.870 -0.120 0.000 1.085 321 L CA 0.319 55.057 54.840 -0.171 0.000 0.755 321 L CB -0.459 41.514 42.059 -0.143 0.000 0.904 321 L HN 0.076 nan 8.230 nan 0.000 0.435 322 V N -0.812 119.035 119.914 -0.112 0.000 2.358 322 V HA -0.249 3.871 4.120 0.001 0.000 0.246 322 V C 2.567 178.607 176.094 -0.090 0.000 1.047 322 V CA 2.001 64.250 62.300 -0.086 0.000 1.035 322 V CB -0.320 31.457 31.823 -0.076 0.000 0.658 322 V HN 0.373 nan 8.190 nan 0.000 0.452 323 S N 0.039 115.675 115.700 -0.108 0.000 2.382 323 S HA -0.161 4.310 4.470 0.001 0.000 0.228 323 S C 1.856 176.389 174.600 -0.112 0.000 1.027 323 S CA 1.530 59.667 58.200 -0.104 0.000 0.991 323 S CB -0.371 62.764 63.200 -0.109 0.000 0.823 323 S HN 0.431 nan 8.310 nan 0.000 0.469 324 L N 1.649 122.804 121.223 -0.114 0.000 2.093 324 L HA 0.099 4.440 4.340 0.001 0.000 0.208 324 L C 1.846 178.669 176.870 -0.078 0.000 1.085 324 L CA 1.430 56.207 54.840 -0.105 0.000 0.755 324 L CB -0.470 41.535 42.059 -0.091 0.000 0.904 324 L HN 0.259 nan 8.230 nan 0.000 0.435 325 I N -0.326 120.210 120.570 -0.057 0.000 2.315 325 I HA -0.269 3.901 4.170 0.001 0.000 0.248 325 I C 1.965 178.047 176.117 -0.059 0.000 1.117 325 I CA 0.918 62.199 61.300 -0.032 0.000 1.404 325 I CB -0.440 37.543 38.000 -0.028 0.000 1.071 325 I HN 0.343 nan 8.210 nan 0.000 0.419 326 N N 0.757 119.411 118.700 -0.076 0.000 2.188 326 N HA -0.189 4.552 4.740 0.001 0.000 0.184 326 N C 1.762 177.209 175.510 -0.105 0.000 1.018 326 N CA 1.118 54.120 53.050 -0.079 0.000 0.858 326 N CB -0.232 38.211 38.487 -0.073 0.000 0.989 326 N HN 0.364 nan 8.380 nan 0.000 0.426 327 K N 0.495 120.808 120.400 -0.145 0.000 2.007 327 K HA 0.030 4.350 4.320 0.001 0.000 0.206 327 K C 0.398 176.842 176.600 -0.260 0.000 1.047 327 K CA 1.071 57.231 56.287 -0.212 0.000 0.937 327 K CB 0.142 32.467 32.500 -0.293 0.000 0.718 327 K HN 0.023 nan 8.250 nan 0.000 0.438 328 N N -0.292 118.236 118.700 -0.286 0.000 2.203 328 N HA 0.158 4.898 4.740 0.001 0.000 0.207 328 N C -0.579 174.831 175.510 -0.166 0.000 1.130 328 N CA 0.739 53.556 53.050 -0.388 0.000 0.861 328 N CB 1.394 39.358 38.487 -0.871 0.000 1.005 328 N HN 0.435 nan 8.380 nan 0.000 0.507 329 G N 0.958 109.718 108.800 -0.066 0.000 2.690 329 G HA2 -0.189 3.771 3.960 0.001 0.000 0.686 329 G HA3 -0.189 3.771 3.960 0.001 0.000 0.686 329 G C -0.724 174.221 174.900 0.074 0.000 1.277 329 G CA -0.892 44.213 45.100 0.008 0.000 0.799 329 G HN 0.274 nan 8.290 nan 0.000 0.613 330 Q N 0.443 120.274 119.800 0.051 0.000 2.286 330 Q HA 0.542 4.882 4.340 0.001 0.000 0.267 330 Q C 1.245 177.342 176.000 0.163 0.000 1.028 330 Q CA 0.799 56.643 55.803 0.068 0.000 0.901 330 Q CB 0.412 29.130 28.738 -0.034 0.000 1.183 330 Q HN 1.327 nan 8.270 nan 0.000 0.392 331 T N 0.000 114.689 114.554 0.225 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.242 62.100 0.237 0.000 1.349 331 T CB 0.000 68.914 68.868 0.077 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658