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 2f1o_1_G DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.471 176.094 -1.038 0.000 1.182 1 V CA 0.000 62.095 62.300 -0.341 0.000 1.235 1 V CB 0.000 31.632 31.823 -0.318 0.000 1.184 2 G N -0.411 107.444 108.800 -1.575 0.000 2.591 2 G HA2 0.715 4.674 3.960 -0.002 0.000 0.306 2 G HA3 0.715 4.674 3.960 -0.002 0.000 0.306 2 G C -0.480 173.527 174.900 -1.488 0.000 1.334 2 G CA -0.395 43.764 45.100 -1.569 0.000 0.981 2 G HN 0.599 nan 8.290 nan 0.000 0.491 3 R N 0.222 120.142 120.500 -0.967 0.000 2.568 3 R HA 0.190 4.529 4.340 -0.002 0.000 0.254 3 R C 0.233 176.375 176.300 -0.265 0.000 0.925 3 R CA -0.168 55.474 56.100 -0.764 0.000 1.025 3 R CB 1.169 31.199 30.300 -0.451 0.000 1.428 3 R HN 0.349 nan 8.270 nan 0.000 0.573 4 R N 0.957 121.415 120.500 -0.070 0.000 2.534 4 R HA 0.642 4.981 4.340 -0.002 0.000 0.301 4 R C -1.190 175.290 176.300 0.300 0.000 0.961 4 R CA -0.441 55.745 56.100 0.144 0.000 0.871 4 R CB 2.313 32.644 30.300 0.051 0.000 1.170 4 R HN -0.014 nan 8.270 nan 0.000 0.446 5 A N 3.083 126.065 122.820 0.270 0.000 2.414 5 A HA 0.583 4.902 4.320 -0.002 0.000 0.306 5 A C -1.536 176.040 177.584 -0.014 0.000 1.054 5 A CA -0.694 51.408 52.037 0.107 0.000 0.724 5 A CB 1.621 20.553 19.000 -0.113 0.000 1.267 5 A HN 0.572 nan 8.150 nan 0.000 0.418 6 L N 3.010 124.193 121.223 -0.066 0.000 2.313 6 L HA 0.723 5.063 4.340 -0.002 0.000 0.283 6 L C -1.118 175.616 176.870 -0.226 0.000 1.013 6 L CA -0.233 54.540 54.840 -0.112 0.000 0.816 6 L CB 0.888 42.908 42.059 -0.064 0.000 1.236 6 L HN 0.587 nan 8.230 nan 0.000 0.419 7 I N 5.725 126.159 120.570 -0.226 0.000 2.359 7 I HA 0.402 4.571 4.170 -0.002 0.000 0.294 7 I C -0.741 175.183 176.117 -0.321 0.000 0.987 7 I CA -0.892 60.245 61.300 -0.273 0.000 1.225 7 I CB 1.772 39.644 38.000 -0.215 0.000 1.366 7 I HN 0.296 nan 8.210 nan 0.000 0.466 8 V N 7.150 126.818 119.914 -0.409 0.000 2.350 8 V HA 0.350 4.469 4.120 -0.002 0.000 0.285 8 V C -0.321 175.619 176.094 -0.257 0.000 1.014 8 V CA -0.585 61.440 62.300 -0.459 0.000 0.831 8 V CB 1.596 32.978 31.823 -0.736 0.000 1.000 8 V HN 0.408 nan 8.190 nan 0.000 0.433 9 L N 4.651 125.752 121.223 -0.204 0.000 2.325 9 L HA 0.937 5.276 4.340 -0.002 0.000 0.278 9 L C 0.179 177.049 176.870 -0.000 0.000 1.023 9 L CA -0.359 54.441 54.840 -0.067 0.000 0.811 9 L CB 1.791 43.796 42.059 -0.090 0.000 1.249 9 L HN 0.687 nan 8.230 nan 0.000 0.431 10 A N 4.135 127.032 122.820 0.127 0.000 2.893 10 A HA 0.611 4.930 4.320 -0.002 0.000 0.333 10 A C -1.167 176.613 177.584 0.327 0.000 1.152 10 A CA -0.324 51.851 52.037 0.230 0.000 0.782 10 A CB -0.378 18.681 19.000 0.098 0.000 1.108 10 A HN 0.763 nan 8.150 nan 0.000 0.469 11 H N 0.600 119.801 119.070 0.217 0.000 3.085 11 H HA 0.328 4.883 4.556 -0.002 0.000 0.356 11 H C 0.762 175.808 175.328 -0.471 0.000 1.178 11 H CA 0.205 56.183 56.048 -0.117 0.000 1.214 11 H CB 2.435 32.191 29.762 -0.009 0.000 1.881 11 H HN 0.484 nan 8.280 nan 0.000 0.538 12 S N 2.210 117.557 115.700 -0.587 0.000 2.425 12 S HA 0.055 4.524 4.470 -0.002 0.000 0.225 12 S C 0.215 174.761 174.600 -0.090 0.000 1.024 12 S CA 0.089 57.943 58.200 -0.575 0.000 0.951 12 S CB 0.312 63.109 63.200 -0.672 0.000 0.796 12 S HN 0.476 nan 8.310 nan 0.000 0.498 13 E N 1.352 121.576 120.200 0.041 0.000 2.266 13 E HA 0.302 4.651 4.350 -0.002 0.000 0.277 13 E C 0.415 176.881 176.600 -0.223 0.000 1.018 13 E CA -0.492 55.847 56.400 -0.101 0.000 0.840 13 E CB 0.870 30.509 29.700 -0.101 0.000 1.082 13 E HN 0.186 nan 8.360 nan 0.000 0.395 14 R N 1.213 121.492 120.500 -0.367 0.000 2.275 14 R HA -0.024 4.315 4.340 -0.002 0.000 0.199 14 R C 0.819 176.725 176.300 -0.657 0.000 0.989 14 R CA 0.914 56.483 56.100 -0.885 0.000 1.016 14 R CB 0.214 30.046 30.300 -0.779 0.000 0.918 14 R HN 0.539 nan 8.270 nan 0.000 0.473 15 T N -1.543 112.816 114.554 -0.325 0.000 3.214 15 T HA 0.122 4.471 4.350 -0.002 0.000 0.264 15 T C 0.525 175.146 174.700 -0.132 0.000 1.012 15 T CA -0.364 61.623 62.100 -0.188 0.000 0.901 15 T CB 0.094 68.882 68.868 -0.133 0.000 1.070 15 T HN 0.067 nan 8.240 nan 0.000 0.561 16 S N 0.120 115.704 115.700 -0.194 0.000 2.632 16 S HA 0.486 4.955 4.470 -0.002 0.000 0.271 16 S C 0.653 175.213 174.600 -0.067 0.000 1.260 16 S CA -0.863 57.193 58.200 -0.240 0.000 1.010 16 S CB 0.699 63.399 63.200 -0.833 0.000 0.965 16 S HN 0.152 nan 8.310 nan 0.000 0.534 17 F N 1.897 121.760 119.950 -0.145 0.000 2.186 17 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 17 F C 2.135 177.887 175.800 -0.080 0.000 1.090 17 F CA 1.558 59.507 58.000 -0.084 0.000 1.307 17 F CB -0.534 38.419 39.000 -0.078 0.000 1.019 17 F HN 0.654 nan 8.300 nan 0.000 0.489 18 N N -0.600 118.077 118.700 -0.038 0.000 2.104 18 N HA -0.280 4.459 4.740 -0.002 0.000 0.190 18 N C 1.901 177.318 175.510 -0.156 0.000 1.024 18 N CA 1.703 54.698 53.050 -0.092 0.000 0.853 18 N CB -0.735 37.799 38.487 0.078 0.000 1.008 18 N HN 0.414 nan 8.380 nan 0.000 0.424 19 Y N 1.764 121.926 120.300 -0.230 0.000 2.181 19 Y HA -0.187 4.362 4.550 -0.002 0.000 0.288 19 Y C 2.420 178.207 175.900 -0.187 0.000 1.146 19 Y CA 1.607 59.600 58.100 -0.179 0.000 1.164 19 Y CB -0.287 38.061 38.460 -0.187 0.000 0.982 19 Y HN 0.062 nan 8.280 nan 0.000 0.515 20 A N 0.320 123.097 122.820 -0.071 0.000 1.865 20 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 20 A C 2.212 179.629 177.584 -0.277 0.000 1.191 20 A CA 2.151 54.082 52.037 -0.176 0.000 0.623 20 A CB -0.768 18.044 19.000 -0.313 0.000 0.826 20 A HN 0.484 nan 8.150 nan 0.000 0.444 21 M N -0.451 118.893 119.600 -0.428 0.000 2.106 21 M HA -0.160 4.319 4.480 -0.002 0.000 0.259 21 M C 2.147 178.434 176.300 -0.021 0.000 1.068 21 M CA 1.747 56.911 55.300 -0.227 0.000 1.100 21 M CB -1.065 31.320 32.600 -0.359 0.000 1.351 21 M HN 0.435 nan 8.290 nan 0.000 0.404 22 K N 0.608 120.906 120.400 -0.171 0.000 2.002 22 K HA -0.166 4.153 4.320 -0.002 0.000 0.209 22 K C 1.807 178.276 176.600 -0.219 0.000 1.048 22 K CA 1.343 57.503 56.287 -0.211 0.000 0.930 22 K CB -0.127 32.127 32.500 -0.409 0.000 0.714 22 K HN 0.230 nan 8.250 nan 0.000 0.438 23 E N 0.591 120.640 120.200 -0.252 0.000 2.049 23 E HA -0.202 4.147 4.350 -0.002 0.000 0.198 23 E C 2.000 178.525 176.600 -0.125 0.000 1.007 23 E CA 1.373 57.680 56.400 -0.155 0.000 0.809 23 E CB -0.499 29.167 29.700 -0.057 0.000 0.749 23 E HN 0.392 nan 8.360 nan 0.000 0.450 24 A N 1.681 124.439 122.820 -0.103 0.000 1.859 24 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 24 A C 2.496 179.954 177.584 -0.209 0.000 1.198 24 A CA 3.025 54.998 52.037 -0.105 0.000 0.629 24 A CB -1.027 17.955 19.000 -0.030 0.000 0.830 24 A HN 0.314 nan 8.150 nan 0.000 0.446 25 A N -0.489 122.176 122.820 -0.259 0.000 1.948 25 A HA 0.050 4.369 4.320 -0.002 0.000 0.220 25 A C 2.512 179.875 177.584 -0.367 0.000 1.177 25 A CA 2.615 54.363 52.037 -0.482 0.000 0.636 25 A CB -1.085 17.709 19.000 -0.342 0.000 0.815 25 A HN 1.211 nan 8.150 nan 0.000 0.449 26 A N -0.249 122.423 122.820 -0.247 0.000 1.855 26 A HA 0.178 4.497 4.320 -0.002 0.000 0.215 26 A C 2.571 180.051 177.584 -0.174 0.000 1.191 26 A CA 2.240 54.155 52.037 -0.203 0.000 0.613 26 A CB -1.233 17.673 19.000 -0.157 0.000 0.829 26 A HN 1.145 nan 8.150 nan 0.000 0.442 27 A N -0.003 122.728 122.820 -0.147 0.000 1.873 27 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 27 A C 2.568 180.076 177.584 -0.127 0.000 1.193 27 A CA 2.758 54.728 52.037 -0.111 0.000 0.629 27 A CB -1.310 17.637 19.000 -0.090 0.000 0.826 27 A HN 1.183 nan 8.150 nan 0.000 0.447 28 A N -0.790 121.920 122.820 -0.184 0.000 1.859 28 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 28 A C 2.087 179.551 177.584 -0.199 0.000 1.198 28 A CA 1.972 53.889 52.037 -0.200 0.000 0.629 28 A CB -0.786 18.035 19.000 -0.299 0.000 0.830 28 A HN 0.440 nan 8.150 nan 0.000 0.446 29 L N 0.004 121.035 121.223 -0.321 0.000 2.012 29 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 29 L C 2.479 179.303 176.870 -0.076 0.000 1.073 29 L CA 2.025 56.618 54.840 -0.411 0.000 0.748 29 L CB -0.712 40.950 42.059 -0.662 0.000 0.891 29 L HN 0.362 nan 8.230 nan 0.000 0.431 30 K N -0.541 119.819 120.400 -0.065 0.000 2.020 30 K HA -0.254 4.065 4.320 -0.002 0.000 0.212 30 K C 2.162 178.788 176.600 0.044 0.000 1.050 30 K CA 1.639 57.936 56.287 0.017 0.000 0.929 30 K CB -0.269 32.218 32.500 -0.022 0.000 0.714 30 K HN 0.260 nan 8.250 nan 0.000 0.443 31 K N 1.041 121.445 120.400 0.006 0.000 2.052 31 K HA -0.158 4.161 4.320 -0.002 0.000 0.215 31 K C 1.561 178.193 176.600 0.053 0.000 1.053 31 K CA 1.435 57.731 56.287 0.014 0.000 0.934 31 K CB 0.009 32.503 32.500 -0.010 0.000 0.717 31 K HN -0.055 nan 8.250 nan 0.000 0.450 32 K N -0.115 120.346 120.400 0.102 0.000 2.665 32 K HA -0.031 4.288 4.320 -0.002 0.000 0.196 32 K C 0.826 177.520 176.600 0.157 0.000 1.021 32 K CA 0.916 57.299 56.287 0.160 0.000 1.066 32 K CB -0.089 32.568 32.500 0.262 0.000 0.849 32 K HN 0.574 nan 8.250 nan 0.000 0.500 33 G N 0.287 109.153 108.800 0.111 0.000 2.159 33 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.256 33 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.256 33 G C -0.169 174.751 174.900 0.034 0.000 0.977 33 G CA 0.024 45.145 45.100 0.035 0.000 0.652 33 G HN 0.257 nan 8.290 nan 0.000 0.531 34 W N 0.752 122.005 121.300 -0.078 0.000 2.129 34 W HA 0.628 5.287 4.660 -0.001 0.000 0.349 34 W C 0.841 177.314 176.519 -0.077 0.000 1.279 34 W CA -0.389 56.903 57.345 -0.089 0.000 1.306 34 W CB 0.521 29.922 29.460 -0.099 0.000 1.140 34 W HN 0.065 nan 8.180 nan 0.000 0.613 35 E N 0.709 121.039 120.200 0.215 0.000 2.171 35 E HA 0.418 4.767 4.350 -0.002 0.000 0.271 35 E C -1.288 175.378 176.600 0.110 0.000 0.916 35 E CA -0.732 55.732 56.400 0.107 0.000 0.774 35 E CB 1.928 31.660 29.700 0.054 0.000 1.128 35 E HN 0.060 nan 8.360 nan 0.000 0.403 36 V N 3.254 123.193 119.914 0.041 0.000 2.409 36 V HA 0.344 4.464 4.120 -0.002 0.000 0.291 36 V C -0.208 175.874 176.094 -0.020 0.000 1.020 36 V CA -0.839 61.456 62.300 -0.010 0.000 0.848 36 V CB 1.693 33.476 31.823 -0.067 0.000 0.990 36 V HN 0.385 nan 8.190 nan 0.000 0.430 37 V N 4.436 124.336 119.914 -0.025 0.000 2.495 37 V HA 0.478 4.597 4.120 -0.002 0.000 0.298 37 V C 0.039 176.097 176.094 -0.060 0.000 1.031 37 V CA -0.414 61.873 62.300 -0.022 0.000 0.871 37 V CB 2.060 33.888 31.823 0.009 0.000 0.988 37 V HN 0.980 nan 8.190 nan 0.000 0.432 38 E N 1.776 121.936 120.200 -0.066 0.000 2.446 38 E HA 0.694 5.043 4.350 -0.002 0.000 0.251 38 E C -0.800 175.735 176.600 -0.108 0.000 1.087 38 E CA -0.598 55.738 56.400 -0.107 0.000 0.937 38 E CB 1.664 31.300 29.700 -0.105 0.000 1.254 38 E HN 0.538 nan 8.360 nan 0.000 0.479 39 S N 1.035 116.636 115.700 -0.166 0.000 2.548 39 S HA 0.038 4.507 4.470 -0.002 0.000 0.168 39 S C -1.623 172.847 174.600 -0.216 0.000 1.068 39 S CA -0.558 57.519 58.200 -0.204 0.000 1.129 39 S CB 0.376 63.362 63.200 -0.357 0.000 1.435 39 S HN 0.429 nan 8.310 nan 0.000 0.410 40 D N 3.663 124.003 120.400 -0.101 0.000 2.558 40 D HA 0.201 4.840 4.640 -0.002 0.000 0.221 40 D C 1.585 177.892 176.300 0.013 0.000 1.143 40 D CA -0.343 53.638 54.000 -0.031 0.000 1.010 40 D CB -0.049 40.777 40.800 0.043 0.000 1.068 40 D HN 0.462 nan 8.370 nan 0.000 0.511 41 L N 1.674 122.845 121.223 -0.086 0.000 2.082 41 L HA -0.338 4.001 4.340 -0.002 0.000 0.223 41 L C 1.735 178.631 176.870 0.044 0.000 1.086 41 L CA 1.629 56.421 54.840 -0.080 0.000 0.793 41 L CB -0.762 41.164 42.059 -0.221 0.000 0.896 41 L HN 0.410 nan 8.230 nan 0.000 0.441 42 Y N -0.324 120.008 120.300 0.053 0.000 2.133 42 Y HA -0.179 4.371 4.550 -0.001 0.000 0.287 42 Y C 2.619 178.569 175.900 0.084 0.000 1.134 42 Y CA 1.441 59.590 58.100 0.081 0.000 1.133 42 Y CB -0.473 38.039 38.460 0.088 0.000 0.987 42 Y HN 0.128 nan 8.280 nan 0.000 0.502 43 A N -0.746 122.223 122.820 0.248 0.000 2.216 43 A HA -0.126 4.194 4.320 -0.002 0.000 0.214 43 A C 1.858 179.517 177.584 0.126 0.000 1.160 43 A CA 1.362 53.499 52.037 0.167 0.000 0.725 43 A CB -0.754 18.337 19.000 0.153 0.000 0.784 43 A HN 0.529 nan 8.150 nan 0.000 0.472 44 M N -1.836 117.841 119.600 0.128 0.000 2.382 44 M HA 0.155 4.634 4.480 -0.002 0.000 0.247 44 M C 0.698 177.077 176.300 0.131 0.000 1.104 44 M CA 0.276 55.653 55.300 0.128 0.000 1.030 44 M CB -0.005 32.688 32.600 0.154 0.000 1.424 44 M HN 0.598 nan 8.290 nan 0.000 0.486 45 N N 1.095 119.865 118.700 0.117 0.000 2.725 45 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 45 N C -0.459 175.093 175.510 0.069 0.000 1.103 45 N CA -0.384 52.710 53.050 0.073 0.000 0.707 45 N CB -0.668 37.852 38.487 0.055 0.000 1.043 45 N HN 0.284 nan 8.380 nan 0.000 0.553 46 F N 1.971 121.900 119.950 -0.034 0.000 2.629 46 F HA 0.048 4.574 4.527 -0.002 0.000 0.377 46 F C 0.744 176.522 175.800 -0.036 0.000 1.101 46 F CA 0.228 58.219 58.000 -0.015 0.000 1.301 46 F CB 0.269 39.269 39.000 -0.001 0.000 1.062 46 F HN 0.178 nan 8.300 nan 0.000 0.583 47 N N 7.739 125.945 118.700 -0.824 0.000 2.406 47 N HA 0.256 4.995 4.740 -0.002 0.000 0.251 47 N C -2.161 172.881 175.510 -0.779 0.000 1.069 47 N CA -2.269 50.415 53.050 -0.611 0.000 0.947 47 N CB 0.908 39.118 38.487 -0.461 0.000 1.111 47 N HN 0.314 nan 8.380 nan 0.000 0.497 48 P HA 0.165 nan 4.420 nan 0.000 0.262 48 P C -0.426 176.827 177.300 -0.078 0.000 1.304 48 P CA 0.214 63.269 63.100 -0.075 0.000 0.859 48 P CB 0.401 32.114 31.700 0.022 0.000 1.310 49 I N 2.549 123.040 120.570 -0.132 0.000 2.354 49 I HA 0.259 4.428 4.170 -0.002 0.000 0.292 49 I C 1.133 177.175 176.117 -0.125 0.000 0.989 49 I CA -1.600 59.635 61.300 -0.109 0.000 1.188 49 I CB 1.609 39.553 38.000 -0.092 0.000 1.342 49 I HN -0.123 nan 8.210 nan 0.000 0.457 50 I N 4.234 124.698 120.570 -0.177 0.000 2.556 50 I HA 0.497 4.666 4.170 -0.002 0.000 0.284 50 I C 0.355 176.370 176.117 -0.170 0.000 1.114 50 I CA 0.270 61.388 61.300 -0.304 0.000 1.418 50 I CB 0.849 38.376 38.000 -0.789 0.000 1.394 50 I HN 0.711 nan 8.210 nan 0.000 0.552 51 S N 4.379 120.092 115.700 0.021 0.000 2.587 51 S HA 0.372 4.841 4.470 -0.002 0.000 0.269 51 S C 0.549 175.238 174.600 0.148 0.000 1.154 51 S CA -1.123 57.120 58.200 0.071 0.000 0.824 51 S CB 1.637 64.825 63.200 -0.020 0.000 1.118 51 S HN 0.872 nan 8.310 nan 0.000 0.462 52 R N 1.083 121.518 120.500 -0.109 0.000 2.303 52 R HA -0.092 4.247 4.340 -0.002 0.000 0.225 52 R C 1.219 177.474 176.300 -0.075 0.000 1.114 52 R CA 1.514 57.453 56.100 -0.268 0.000 1.007 52 R CB -0.935 28.939 30.300 -0.710 0.000 0.861 52 R HN 0.823 nan 8.270 nan 0.000 0.471 53 K N 0.430 120.807 120.400 -0.037 0.000 2.522 53 K HA 0.068 4.387 4.320 -0.002 0.000 0.194 53 K C 0.034 176.649 176.600 0.025 0.000 1.026 53 K CA 0.569 56.843 56.287 -0.021 0.000 1.119 53 K CB 0.411 32.888 32.500 -0.039 0.000 0.856 53 K HN -0.077 nan 8.250 nan 0.000 0.513 54 D N 1.003 121.458 120.400 0.092 0.000 2.333 54 D HA 0.132 4.771 4.640 -0.002 0.000 0.208 54 D C -0.030 176.332 176.300 0.104 0.000 0.984 54 D CA 0.478 54.554 54.000 0.126 0.000 0.873 54 D CB 0.279 41.239 40.800 0.267 0.000 0.935 54 D HN 0.273 nan 8.370 nan 0.000 0.521 55 I N 0.805 121.430 120.570 0.092 0.000 2.355 55 I HA 0.115 4.284 4.170 -0.002 0.000 0.288 55 I C 0.329 176.461 176.117 0.025 0.000 0.999 55 I CA -0.348 61.001 61.300 0.082 0.000 1.163 55 I CB 1.771 39.838 38.000 0.112 0.000 1.316 55 I HN -0.228 nan 8.210 nan 0.000 0.454 56 T N 1.865 116.431 114.554 0.020 0.000 3.389 56 T HA 0.659 5.008 4.350 -0.002 0.000 0.238 56 T C 0.134 174.736 174.700 -0.164 0.000 1.178 56 T CA -0.576 61.500 62.100 -0.040 0.000 1.117 56 T CB -0.202 68.662 68.868 -0.007 0.000 1.177 56 T HN 0.817 nan 8.240 nan 0.000 0.653 57 G N 0.599 109.244 108.800 -0.258 0.000 2.506 57 G HA2 0.434 4.393 3.960 -0.002 0.000 0.292 57 G HA3 0.434 4.393 3.960 -0.002 0.000 0.292 57 G C -1.435 173.290 174.900 -0.292 0.000 1.425 57 G CA -1.166 43.619 45.100 -0.524 0.000 0.788 57 G HN 0.320 nan 8.290 nan 0.000 0.490 58 K N 0.206 120.463 120.400 -0.238 0.000 2.448 58 K HA 0.223 4.542 4.320 -0.002 0.000 0.278 58 K C 0.068 176.659 176.600 -0.015 0.000 1.009 58 K CA 0.099 56.333 56.287 -0.088 0.000 0.995 58 K CB 0.576 33.045 32.500 -0.053 0.000 0.917 58 K HN 0.266 nan 8.250 nan 0.000 0.481 59 L N 3.804 125.044 121.223 0.028 0.000 2.326 59 L HA 0.120 4.459 4.340 -0.002 0.000 0.278 59 L C 1.748 178.664 176.870 0.077 0.000 1.092 59 L CA -0.179 54.716 54.840 0.091 0.000 0.810 59 L CB 0.930 43.080 42.059 0.152 0.000 1.153 59 L HN 0.712 nan 8.230 nan 0.000 0.439 60 K N 1.342 121.787 120.400 0.076 0.000 1.991 60 K HA -0.183 4.136 4.320 -0.002 0.000 0.212 60 K C 0.445 177.076 176.600 0.051 0.000 1.049 60 K CA 1.681 57.999 56.287 0.051 0.000 0.932 60 K CB 0.184 32.705 32.500 0.034 0.000 0.717 60 K HN 0.617 nan 8.250 nan 0.000 0.441 61 D N 0.002 120.441 120.400 0.065 0.000 2.634 61 D HA 0.150 4.789 4.640 -0.002 0.000 0.318 61 D C -1.896 174.474 176.300 0.116 0.000 1.226 61 D CA -2.035 52.006 54.000 0.067 0.000 0.899 61 D CB 1.167 41.993 40.800 0.043 0.000 1.025 61 D HN 0.082 nan 8.370 nan 0.000 0.501 62 P HA -0.160 nan 4.420 nan 0.000 0.218 62 P C 1.246 178.616 177.300 0.116 0.000 1.148 62 P CA 0.751 63.929 63.100 0.130 0.000 0.822 62 P CB 0.429 32.168 31.700 0.064 0.000 0.784 63 A N 0.563 123.434 122.820 0.085 0.000 1.877 63 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 63 A C 1.303 178.942 177.584 0.092 0.000 1.186 63 A CA 1.232 53.310 52.037 0.069 0.000 0.620 63 A CB -0.822 18.207 19.000 0.048 0.000 0.822 63 A HN 0.227 nan 8.150 nan 0.000 0.443 64 N N -0.305 118.455 118.700 0.101 0.000 2.706 64 N HA 0.281 5.020 4.740 -0.002 0.000 0.240 64 N C -1.479 174.112 175.510 0.136 0.000 1.039 64 N CA -0.268 52.843 53.050 0.102 0.000 0.888 64 N CB 0.831 39.354 38.487 0.059 0.000 1.128 64 N HN 0.281 nan 8.380 nan 0.000 0.512 65 F N 2.571 122.542 119.950 0.035 0.000 2.466 65 F HA 0.129 4.655 4.527 -0.002 0.000 0.363 65 F C 0.035 175.874 175.800 0.066 0.000 1.109 65 F CA -0.059 57.969 58.000 0.047 0.000 1.161 65 F CB 0.493 39.525 39.000 0.052 0.000 1.117 65 F HN 0.156 nan 8.300 nan 0.000 0.539 66 Q N 6.814 126.274 119.800 -0.567 0.000 2.357 66 Q HA 0.046 4.385 4.340 -0.002 0.000 0.266 66 Q C 0.394 175.996 176.000 -0.665 0.000 1.021 66 Q CA -0.458 55.088 55.803 -0.429 0.000 0.784 66 Q CB 1.188 29.815 28.738 -0.185 0.000 1.243 66 Q HN 0.894 nan 8.270 nan 0.000 0.465 67 Y N 5.677 125.564 120.300 -0.690 0.000 2.114 67 Y HA -0.217 4.332 4.550 -0.002 0.000 0.282 67 Y C -0.930 174.843 175.900 -0.212 0.000 1.165 67 Y CA 2.348 60.179 58.100 -0.447 0.000 1.148 67 Y CB -0.882 37.508 38.460 -0.118 0.000 0.972 67 Y HN 0.513 nan 8.280 nan 0.000 0.504 68 P HA -0.290 nan 4.420 nan 0.000 0.210 68 P C 1.601 178.798 177.300 -0.170 0.000 1.185 68 P CA 2.810 65.878 63.100 -0.054 0.000 0.924 68 P CB -0.433 31.288 31.700 0.035 0.000 0.786 69 A N -0.120 122.610 122.820 -0.150 0.000 1.903 69 A HA -0.289 4.030 4.320 -0.002 0.000 0.219 69 A C 2.182 179.666 177.584 -0.166 0.000 1.191 69 A CA 2.067 54.021 52.037 -0.139 0.000 0.638 69 A CB -1.326 17.609 19.000 -0.109 0.000 0.823 69 A HN 0.155 nan 8.150 nan 0.000 0.451 70 E N 0.209 120.258 120.200 -0.251 0.000 2.047 70 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 70 E C 2.551 179.036 176.600 -0.191 0.000 0.987 70 E CA 1.551 57.841 56.400 -0.183 0.000 0.799 70 E CB -0.677 28.914 29.700 -0.180 0.000 0.752 70 E HN 0.808 nan 8.360 nan 0.000 0.449 71 S N 0.819 116.275 115.700 -0.407 0.000 2.368 71 S HA -0.110 4.359 4.470 -0.002 0.000 0.225 71 S C 2.342 176.856 174.600 -0.144 0.000 1.030 71 S CA 1.254 59.239 58.200 -0.359 0.000 0.999 71 S CB -0.778 62.038 63.200 -0.641 0.000 0.844 71 S HN 0.037 nan 8.310 nan 0.000 0.459 72 V N 1.914 121.737 119.914 -0.151 0.000 2.287 72 V HA -0.132 3.987 4.120 -0.002 0.000 0.248 72 V C 2.541 178.622 176.094 -0.021 0.000 1.053 72 V CA 1.938 64.188 62.300 -0.085 0.000 1.027 72 V CB -0.877 30.860 31.823 -0.144 0.000 0.646 72 V HN 0.467 nan 8.190 nan 0.000 0.447 73 L N 0.565 121.757 121.223 -0.051 0.000 2.042 73 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 73 L C 2.436 179.278 176.870 -0.048 0.000 1.076 73 L CA 2.404 57.220 54.840 -0.039 0.000 0.749 73 L CB -0.911 41.137 42.059 -0.019 0.000 0.893 73 L HN 0.251 nan 8.230 nan 0.000 0.432 74 A N -1.463 121.353 122.820 -0.006 0.000 1.877 74 A HA -0.292 4.027 4.320 -0.002 0.000 0.216 74 A C 2.286 179.841 177.584 -0.047 0.000 1.186 74 A CA 1.832 53.876 52.037 0.013 0.000 0.620 74 A CB -1.219 17.830 19.000 0.081 0.000 0.822 74 A HN 0.613 nan 8.150 nan 0.000 0.443 75 Y N 0.948 121.178 120.300 -0.115 0.000 2.070 75 Y HA -0.262 4.287 4.550 -0.001 0.000 0.280 75 Y C 2.275 178.100 175.900 -0.125 0.000 1.148 75 Y CA 2.406 60.438 58.100 -0.112 0.000 1.125 75 Y CB -0.416 37.990 38.460 -0.091 0.000 0.975 75 Y HN 0.294 nan 8.280 nan 0.000 0.492 76 K N -0.015 120.288 120.400 -0.162 0.000 2.009 76 K HA -0.224 4.096 4.320 -0.002 0.000 0.210 76 K C 1.842 178.259 176.600 -0.305 0.000 1.049 76 K CA 2.165 58.302 56.287 -0.251 0.000 0.929 76 K CB -0.278 32.157 32.500 -0.108 0.000 0.714 76 K HN 0.420 nan 8.250 nan 0.000 0.440 77 E N -0.540 119.461 120.200 -0.332 0.000 2.502 77 E HA 0.022 4.372 4.350 -0.002 0.000 0.194 77 E C 0.435 176.723 176.600 -0.520 0.000 1.062 77 E CA 0.258 56.387 56.400 -0.451 0.000 0.867 77 E CB 0.363 29.695 29.700 -0.614 0.000 0.888 77 E HN 0.499 nan 8.360 nan 0.000 0.510 78 G N 1.170 109.734 108.800 -0.392 0.000 2.198 78 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.257 78 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.257 78 G C 0.169 175.027 174.900 -0.071 0.000 1.042 78 G CA 0.495 45.457 45.100 -0.230 0.000 0.791 78 G HN 0.568 nan 8.290 nan 0.000 0.502 79 H N -1.153 117.893 119.070 -0.041 0.000 2.575 79 H HA 0.322 4.877 4.556 -0.002 0.000 0.267 79 H C 1.714 177.040 175.328 -0.004 0.000 0.966 79 H CA -0.620 55.417 56.048 -0.018 0.000 1.165 79 H CB 0.491 30.247 29.762 -0.010 0.000 1.433 79 H HN 0.369 nan 8.280 nan 0.000 0.544 80 L N 1.634 122.921 121.223 0.106 0.000 2.543 80 L HA -0.087 4.252 4.340 -0.002 0.000 0.285 80 L C 0.829 177.737 176.870 0.065 0.000 1.236 80 L CA 0.034 54.923 54.840 0.081 0.000 0.871 80 L CB 0.459 42.561 42.059 0.071 0.000 1.121 80 L HN 0.182 nan 8.230 nan 0.000 0.501 81 S N 4.783 120.520 115.700 0.062 0.000 2.575 81 S HA 0.031 4.500 4.470 -0.002 0.000 0.295 81 S C -0.932 173.695 174.600 0.045 0.000 1.267 81 S CA -1.173 57.054 58.200 0.045 0.000 1.074 81 S CB 0.599 63.823 63.200 0.039 0.000 0.829 81 S HN 0.457 nan 8.310 nan 0.000 0.497 82 P HA -0.210 nan 4.420 nan 0.000 0.218 82 P C 0.898 178.233 177.300 0.058 0.000 1.147 82 P CA 1.432 64.556 63.100 0.041 0.000 0.827 82 P CB -0.044 31.676 31.700 0.033 0.000 0.778 83 D N -0.178 120.262 120.400 0.068 0.000 2.162 83 D HA -0.097 4.542 4.640 -0.002 0.000 0.203 83 D C 2.160 178.553 176.300 0.155 0.000 0.967 83 D CA 0.583 54.650 54.000 0.113 0.000 0.840 83 D CB -1.084 39.776 40.800 0.099 0.000 0.972 83 D HN 0.219 nan 8.370 nan 0.000 0.482 84 I N 0.636 121.276 120.570 0.116 0.000 2.202 84 I HA -0.231 3.938 4.170 -0.002 0.000 0.242 84 I C 2.647 178.793 176.117 0.050 0.000 1.091 84 I CA 0.563 61.928 61.300 0.107 0.000 1.368 84 I CB -0.100 37.943 38.000 0.072 0.000 1.058 84 I HN -0.098 nan 8.210 nan 0.000 0.410 85 V N 1.269 121.203 119.914 0.034 0.000 2.220 85 V HA -0.414 3.705 4.120 -0.002 0.000 0.250 85 V C 2.767 178.878 176.094 0.028 0.000 1.056 85 V CA 2.358 64.660 62.300 0.004 0.000 1.016 85 V CB -1.172 30.661 31.823 0.017 0.000 0.639 85 V HN 0.556 nan 8.190 nan 0.000 0.446 86 A N -0.669 122.192 122.820 0.068 0.000 1.940 86 A HA -0.317 4.002 4.320 -0.002 0.000 0.221 86 A C 2.143 179.803 177.584 0.128 0.000 1.190 86 A CA 2.261 54.354 52.037 0.093 0.000 0.647 86 A CB -0.580 18.482 19.000 0.104 0.000 0.821 86 A HN 0.617 nan 8.150 nan 0.000 0.457 87 E N -0.198 120.099 120.200 0.162 0.000 2.077 87 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 87 E C 2.247 178.987 176.600 0.233 0.000 0.989 87 E CA 1.482 58.029 56.400 0.244 0.000 0.800 87 E CB -0.496 29.391 29.700 0.312 0.000 0.746 87 E HN 0.840 nan 8.360 nan 0.000 0.452 88 Q N 0.594 120.451 119.800 0.095 0.000 2.096 88 Q HA -0.193 4.146 4.340 -0.002 0.000 0.204 88 Q C 2.170 178.306 176.000 0.226 0.000 0.982 88 Q CA 1.501 57.339 55.803 0.059 0.000 0.850 88 Q CB -0.241 28.108 28.738 -0.649 0.000 0.901 88 Q HN -0.034 nan 8.270 nan 0.000 0.422 89 K N 1.651 122.133 120.400 0.137 0.000 2.089 89 K HA -0.207 4.112 4.320 -0.002 0.000 0.210 89 K C 1.685 178.398 176.600 0.189 0.000 1.048 89 K CA 1.721 58.101 56.287 0.155 0.000 0.926 89 K CB -0.045 32.518 32.500 0.105 0.000 0.714 89 K HN 0.076 nan 8.250 nan 0.000 0.448 90 K N -0.072 120.445 120.400 0.194 0.000 2.057 90 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 90 K C 2.165 178.898 176.600 0.223 0.000 1.049 90 K CA 1.603 58.001 56.287 0.184 0.000 0.931 90 K CB -0.238 32.368 32.500 0.177 0.000 0.714 90 K HN 0.126 nan 8.250 nan 0.000 0.440 91 L N 1.072 122.489 121.223 0.324 0.000 2.046 91 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 91 L C 2.289 179.310 176.870 0.252 0.000 1.077 91 L CA 1.432 56.462 54.840 0.317 0.000 0.747 91 L CB -0.380 41.960 42.059 0.469 0.000 0.896 91 L HN 0.259 nan 8.230 nan 0.000 0.432 92 E N -0.110 120.288 120.200 0.331 0.000 2.110 92 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 92 E C 2.063 178.768 176.600 0.176 0.000 0.988 92 E CA 1.148 57.708 56.400 0.266 0.000 0.804 92 E CB -0.100 29.783 29.700 0.306 0.000 0.745 92 E HN 0.495 nan 8.360 nan 0.000 0.458 93 A N 0.727 123.641 122.820 0.157 0.000 2.208 93 A HA 0.291 4.610 4.320 -0.002 0.000 0.209 93 A C 1.038 178.682 177.584 0.099 0.000 1.161 93 A CA 0.363 52.465 52.037 0.108 0.000 0.782 93 A CB 0.124 19.179 19.000 0.092 0.000 0.816 93 A HN 0.180 nan 8.150 nan 0.000 0.477 94 A N -0.016 122.879 122.820 0.125 0.000 2.320 94 A HA 0.479 4.798 4.320 -0.002 0.000 0.287 94 A C 0.314 177.988 177.584 0.150 0.000 1.181 94 A CA -0.318 51.794 52.037 0.124 0.000 0.831 94 A CB 0.330 19.400 19.000 0.118 0.000 1.102 94 A HN 0.272 nan 8.150 nan 0.000 0.513 95 D N 0.767 121.262 120.400 0.158 0.000 2.323 95 D HA 0.089 4.728 4.640 -0.002 0.000 0.218 95 D C -0.094 176.426 176.300 0.367 0.000 0.973 95 D CA 0.912 55.022 54.000 0.184 0.000 0.890 95 D CB 0.342 41.102 40.800 -0.067 0.000 1.011 95 D HN 0.417 nan 8.370 nan 0.000 0.499 96 L N 1.059 122.480 121.223 0.331 0.000 2.385 96 L HA 0.422 4.761 4.340 -0.002 0.000 0.273 96 L C -1.389 175.495 176.870 0.023 0.000 0.990 96 L CA -0.712 54.288 54.840 0.266 0.000 0.821 96 L CB 2.280 44.530 42.059 0.319 0.000 1.279 96 L HN -0.352 nan 8.230 nan 0.000 0.412 97 V N 6.626 126.475 119.914 -0.108 0.000 2.409 97 V HA 0.493 4.612 4.120 -0.002 0.000 0.291 97 V C -0.016 175.814 176.094 -0.439 0.000 1.020 97 V CA -0.353 61.744 62.300 -0.339 0.000 0.848 97 V CB 1.582 33.123 31.823 -0.470 0.000 0.990 97 V HN 0.641 nan 8.190 nan 0.000 0.430 98 I N 5.313 125.621 120.570 -0.438 0.000 2.339 98 I HA 0.422 4.591 4.170 -0.002 0.000 0.290 98 I C -0.947 174.940 176.117 -0.383 0.000 0.994 98 I CA -0.233 60.909 61.300 -0.262 0.000 1.191 98 I CB 1.291 39.236 38.000 -0.092 0.000 1.343 98 I HN 0.433 nan 8.210 nan 0.000 0.458 99 F N 4.963 124.944 119.950 0.052 0.000 2.334 99 F HA 0.345 4.871 4.527 -0.002 0.000 0.367 99 F C 0.354 176.265 175.800 0.185 0.000 1.115 99 F CA -0.631 57.426 58.000 0.095 0.000 1.116 99 F CB 1.033 40.153 39.000 0.199 0.000 1.230 99 F HN 0.385 nan 8.300 nan 0.000 0.484 100 Q N 5.453 125.397 119.800 0.239 0.000 2.290 100 Q HA 0.669 5.008 4.340 -0.002 0.000 0.259 100 Q C -1.337 174.828 176.000 0.275 0.000 0.941 100 Q CA -0.463 55.412 55.803 0.121 0.000 0.912 100 Q CB 0.870 29.609 28.738 0.002 0.000 1.244 100 Q HN 0.484 nan 8.270 nan 0.000 0.441 101 F N 1.585 121.528 119.950 -0.012 0.000 2.725 101 F HA 0.690 5.216 4.527 -0.001 0.000 0.309 101 F C -3.044 172.751 175.800 -0.010 0.000 1.132 101 F CA -2.205 55.801 58.000 0.010 0.000 0.957 101 F CB 0.936 39.943 39.000 0.011 0.000 1.286 101 F HN 0.341 nan 8.300 nan 0.000 0.440 102 P HA 0.244 nan 4.420 nan 0.000 0.286 102 P C -0.734 176.602 177.300 0.060 0.000 1.269 102 P CA -0.118 62.983 63.100 0.002 0.000 0.787 102 P CB 1.983 33.696 31.700 0.022 0.000 0.920 103 L N 4.044 125.203 121.223 -0.107 0.000 2.513 103 L HA 0.052 4.391 4.340 -0.002 0.000 0.272 103 L C -0.041 176.791 176.870 -0.064 0.000 1.187 103 L CA 1.148 55.967 54.840 -0.035 0.000 0.895 103 L CB -0.397 41.540 42.059 -0.203 0.000 1.147 103 L HN 0.335 nan 8.230 nan 0.000 0.483 104 Q N 5.125 124.941 119.800 0.025 0.000 2.309 104 Q HA 0.196 4.535 4.340 -0.002 0.000 0.270 104 Q C -1.079 174.964 176.000 0.072 0.000 1.023 104 Q CA -0.611 55.166 55.803 -0.044 0.000 0.758 104 Q CB 1.039 29.812 28.738 0.059 0.000 1.247 104 Q HN 0.800 nan 8.270 nan 0.000 0.455 105 W N 2.938 124.143 121.300 -0.158 0.000 5.770 105 W HA -0.280 4.380 4.660 -0.001 0.000 0.389 105 W C -0.695 175.900 176.519 0.126 0.000 1.469 105 W CA 0.177 57.492 57.345 -0.050 0.000 0.975 105 W CB -1.807 27.703 29.460 0.083 0.000 2.622 105 W HN 0.845 nan 8.180 nan 0.000 1.500 106 F N -0.982 119.083 119.950 0.191 0.000 3.040 106 F HA -0.080 4.446 4.527 -0.002 0.000 0.298 106 F C 1.040 176.950 175.800 0.183 0.000 0.948 106 F CA 1.272 59.379 58.000 0.177 0.000 1.022 106 F CB -1.539 37.570 39.000 0.181 0.000 1.023 106 F HN 0.457 nan 8.300 nan 0.000 0.742 107 G N -1.579 107.372 108.800 0.252 0.000 2.315 107 G HA2 0.513 4.472 3.960 -0.002 0.000 0.294 107 G HA3 0.513 4.472 3.960 -0.002 0.000 0.294 107 G C -0.703 174.315 174.900 0.196 0.000 1.300 107 G CA -0.397 44.843 45.100 0.234 0.000 0.843 107 G HN 0.972 nan 8.290 nan 0.000 0.527 108 V N -1.193 118.730 119.914 0.015 0.000 2.843 108 V HA 0.561 4.681 4.120 -0.002 0.000 0.305 108 V C -2.079 173.965 176.094 -0.084 0.000 1.065 108 V CA -1.252 60.872 62.300 -0.293 0.000 1.116 108 V CB 0.493 32.033 31.823 -0.472 0.000 0.968 108 V HN 0.541 nan 8.190 nan 0.000 0.487 109 P HA 0.248 nan 4.420 nan 0.000 0.268 109 P C 0.800 178.098 177.300 -0.003 0.000 1.205 109 P CA 0.565 63.679 63.100 0.024 0.000 0.771 109 P CB 0.934 32.670 31.700 0.061 0.000 0.858 110 A N 3.833 126.676 122.820 0.039 0.000 1.927 110 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 110 A C 1.976 179.560 177.584 -0.000 0.000 1.185 110 A CA 1.833 53.883 52.037 0.022 0.000 0.639 110 A CB -1.621 17.396 19.000 0.029 0.000 0.820 110 A HN 0.695 nan 8.150 nan 0.000 0.451 111 I N -1.204 119.347 120.570 -0.031 0.000 2.567 111 I HA -0.158 4.011 4.170 -0.002 0.000 0.257 111 I C 2.148 178.240 176.117 -0.041 0.000 1.184 111 I CA 0.879 62.154 61.300 -0.042 0.000 1.451 111 I CB -0.013 37.858 38.000 -0.215 0.000 1.089 111 I HN 0.424 nan 8.210 nan 0.000 0.441 112 L N 0.280 121.425 121.223 -0.131 0.000 2.102 112 L HA -0.165 4.174 4.340 -0.002 0.000 0.202 112 L C 2.476 179.201 176.870 -0.242 0.000 1.076 112 L CA 1.115 55.774 54.840 -0.302 0.000 0.761 112 L CB -0.319 41.474 42.059 -0.443 0.000 0.921 112 L HN 0.142 nan 8.230 nan 0.000 0.444 113 K N 0.334 120.715 120.400 -0.032 0.000 2.063 113 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 113 K C 1.823 178.498 176.600 0.125 0.000 1.048 113 K CA 1.732 58.112 56.287 0.155 0.000 0.928 113 K CB -0.805 31.751 32.500 0.093 0.000 0.713 113 K HN 0.337 nan 8.250 nan 0.000 0.442 114 G N -0.341 108.515 108.800 0.093 0.000 2.440 114 G HA2 -0.296 3.664 3.960 -0.002 0.000 0.218 114 G HA3 -0.296 3.664 3.960 -0.002 0.000 0.218 114 G C 1.424 176.469 174.900 0.242 0.000 1.154 114 G CA 0.915 46.098 45.100 0.138 0.000 0.767 114 G HN 0.557 nan 8.290 nan 0.000 0.552 115 W N 0.969 122.281 121.300 0.020 0.000 2.335 115 W HA -0.048 4.611 4.660 -0.001 0.000 0.311 115 W C 2.229 178.628 176.519 -0.200 0.000 1.213 115 W CA 1.510 58.758 57.345 -0.160 0.000 1.274 115 W CB -0.449 28.604 29.460 -0.677 0.000 1.148 115 W HN 0.139 nan 8.180 nan 0.000 0.498 116 F N 1.154 121.041 119.950 -0.106 0.000 2.069 116 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 116 F C 2.376 178.006 175.800 -0.283 0.000 1.113 116 F CA 2.254 59.972 58.000 -0.469 0.000 1.214 116 F CB -1.369 37.456 39.000 -0.290 0.000 0.978 116 F HN 0.001 nan 8.300 nan 0.000 0.474 117 E N -0.166 120.096 120.200 0.103 0.000 2.058 117 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 117 E C 2.296 178.960 176.600 0.108 0.000 0.997 117 E CA 1.375 57.826 56.400 0.085 0.000 0.801 117 E CB -0.276 29.437 29.700 0.021 0.000 0.746 117 E HN 0.414 nan 8.360 nan 0.000 0.450 118 R N 0.316 120.856 120.500 0.068 0.000 2.161 118 R HA 0.003 4.342 4.340 -0.002 0.000 0.213 118 R C 2.289 178.627 176.300 0.063 0.000 1.055 118 R CA 0.644 56.817 56.100 0.121 0.000 0.996 118 R CB 0.125 30.497 30.300 0.119 0.000 0.901 118 R HN 0.076 nan 8.270 nan 0.000 0.456 119 V N 0.231 120.055 119.914 -0.151 0.000 2.500 119 V HA -0.019 4.100 4.120 -0.002 0.000 0.243 119 V C 0.686 176.912 176.094 0.220 0.000 1.039 119 V CA 0.767 62.943 62.300 -0.205 0.000 1.053 119 V CB -0.186 31.101 31.823 -0.894 0.000 0.695 119 V HN 0.046 nan 8.190 nan 0.000 0.463 120 F N 2.545 122.526 119.950 0.051 0.000 2.600 120 F HA 0.340 4.866 4.527 -0.002 0.000 0.345 120 F C 0.226 176.163 175.800 0.228 0.000 1.271 120 F CA -1.139 57.006 58.000 0.241 0.000 1.138 120 F CB -0.805 38.342 39.000 0.245 0.000 1.449 120 F HN -0.031 nan 8.300 nan 0.000 0.645 121 I N 1.366 122.137 120.570 0.334 0.000 2.385 121 I HA 0.263 4.432 4.170 -0.002 0.000 0.294 121 I C 1.087 177.138 176.117 -0.109 0.000 0.988 121 I CA -0.745 60.623 61.300 0.113 0.000 1.265 121 I CB 1.094 39.067 38.000 -0.046 0.000 1.388 121 I HN 0.404 nan 8.210 nan 0.000 0.480 122 G N 3.348 111.999 108.800 -0.249 0.000 2.265 122 G HA2 0.172 4.131 3.960 -0.002 0.000 0.240 122 G HA3 0.172 4.131 3.960 -0.002 0.000 0.240 122 G C 0.622 175.150 174.900 -0.620 0.000 1.270 122 G CA 0.524 45.107 45.100 -0.862 0.000 0.901 122 G HN 0.875 nan 8.290 nan 0.000 0.507 123 E N 0.788 120.569 120.200 -0.698 0.000 4.151 123 E HA -0.258 4.091 4.350 -0.002 0.000 0.157 123 E C 1.047 177.407 176.600 -0.399 0.000 0.800 123 E CA 1.693 57.839 56.400 -0.423 0.000 2.740 123 E CB -1.734 27.852 29.700 -0.190 0.000 1.477 123 E HN 0.600 nan 8.360 nan 0.000 0.665 124 F N 0.390 119.897 119.950 -0.738 0.000 2.374 124 F HA 0.541 5.067 4.527 -0.002 0.000 0.291 124 F C 1.789 177.258 175.800 -0.551 0.000 1.084 124 F CA 1.795 59.369 58.000 -0.711 0.000 1.413 124 F CB -0.100 38.200 39.000 -1.168 0.000 1.099 124 F HN 0.151 nan 8.300 nan 0.000 0.534 125 A N -1.199 121.186 122.820 -0.725 0.000 2.140 125 A HA 0.289 4.608 4.320 -0.002 0.000 0.209 125 A C -0.468 176.608 177.584 -0.846 0.000 1.181 125 A CA 0.691 52.128 52.037 -1.000 0.000 0.824 125 A CB -0.474 18.277 19.000 -0.416 0.000 0.879 125 A HN 0.590 nan 8.150 nan 0.000 0.480 126 Y N -3.742 116.167 120.300 -0.652 0.000 2.689 126 Y HA 0.691 5.240 4.550 -0.001 0.000 0.333 126 Y C -1.102 174.540 175.900 -0.431 0.000 1.208 126 Y CA -1.153 56.614 58.100 -0.554 0.000 1.055 126 Y CB 0.524 38.790 38.460 -0.323 0.000 1.304 126 Y HN -0.172 nan 8.280 nan 0.000 0.455 127 T N 1.516 115.875 114.554 -0.325 0.000 3.237 127 T HA 0.238 4.587 4.350 -0.002 0.000 0.319 127 T C -0.103 174.547 174.700 -0.083 0.000 1.037 127 T CA -0.640 61.276 62.100 -0.308 0.000 1.048 127 T CB 0.533 69.241 68.868 -0.266 0.000 1.081 127 T HN 0.861 nan 8.240 nan 0.000 0.455 128 Y N 1.387 121.656 120.300 -0.053 0.000 2.181 128 Y HA -0.260 4.289 4.550 -0.002 0.000 0.284 128 Y C 2.644 178.539 175.900 -0.009 0.000 1.179 128 Y CA 0.836 58.923 58.100 -0.020 0.000 1.179 128 Y CB 0.001 38.491 38.460 0.051 0.000 0.973 128 Y HN 0.783 nan 8.280 nan 0.000 0.519 129 A N -0.615 122.298 122.820 0.155 0.000 2.123 129 A HA 0.323 4.642 4.320 -0.002 0.000 0.214 129 A C 1.643 179.242 177.584 0.025 0.000 1.152 129 A CA 0.892 52.998 52.037 0.114 0.000 0.728 129 A CB -0.248 18.802 19.000 0.084 0.000 0.814 129 A HN 0.270 nan 8.150 nan 0.000 0.464 130 A N -0.409 122.374 122.820 -0.062 0.000 2.749 130 A HA 0.591 4.910 4.320 -0.002 0.000 0.299 130 A C 0.525 177.955 177.584 -0.257 0.000 1.105 130 A CA -0.517 51.439 52.037 -0.135 0.000 0.987 130 A CB -0.453 18.446 19.000 -0.168 0.000 1.180 130 A HN 0.413 nan 8.150 nan 0.000 0.528 131 M N -0.680 118.754 119.600 -0.277 0.000 2.184 131 M HA 0.192 4.671 4.480 -0.002 0.000 0.296 131 M C 0.861 176.858 176.300 -0.506 0.000 1.165 131 M CA 0.388 55.328 55.300 -0.600 0.000 1.175 131 M CB -0.195 32.070 32.600 -0.559 0.000 1.392 131 M HN 0.531 nan 8.290 nan 0.000 0.457 132 Y N 0.340 120.194 120.300 -0.743 0.000 2.215 132 Y HA -0.462 4.087 4.550 -0.002 0.000 0.338 132 Y C 1.861 177.382 175.900 -0.632 0.000 0.916 132 Y CA 2.013 59.666 58.100 -0.745 0.000 1.910 132 Y CB -1.589 36.563 38.460 -0.514 0.000 0.917 132 Y HN 0.876 nan 8.280 nan 0.000 0.734 133 D N 0.457 120.693 120.400 -0.273 0.000 2.332 133 D HA -0.209 4.430 4.640 -0.002 0.000 0.209 133 D C 0.963 177.214 176.300 -0.081 0.000 0.988 133 D CA 2.193 56.141 54.000 -0.087 0.000 0.912 133 D CB -0.460 40.416 40.800 0.127 0.000 0.899 133 D HN 0.656 nan 8.370 nan 0.000 0.477 134 K N 0.493 120.819 120.400 -0.123 0.000 2.358 134 K HA 0.218 4.537 4.320 -0.002 0.000 0.197 134 K C 1.330 177.811 176.600 -0.198 0.000 1.025 134 K CA 0.021 56.240 56.287 -0.113 0.000 1.104 134 K CB 0.917 33.375 32.500 -0.070 0.000 0.855 134 K HN 0.091 nan 8.250 nan 0.000 0.531 135 G N 2.259 110.875 108.800 -0.307 0.000 2.716 135 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.251 135 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.251 135 G C -1.837 172.811 174.900 -0.419 0.000 1.224 135 G CA -0.891 43.955 45.100 -0.424 0.000 0.891 135 G HN -0.109 nan 8.290 nan 0.000 0.561 136 P HA -0.026 nan 4.420 nan 0.000 0.222 136 P C 0.824 177.827 177.300 -0.496 0.000 1.147 136 P CA 0.931 63.650 63.100 -0.635 0.000 0.790 136 P CB 0.080 31.202 31.700 -0.963 0.000 0.780 137 F N -0.673 118.994 119.950 -0.472 0.000 2.641 137 F HA 0.229 4.755 4.527 -0.002 0.000 0.302 137 F C 1.831 177.513 175.800 -0.197 0.000 1.098 137 F CA -0.748 56.979 58.000 -0.455 0.000 1.318 137 F CB -0.994 37.328 39.000 -1.131 0.000 1.035 137 F HN -0.085 nan 8.300 nan 0.000 0.551 138 R N -0.760 119.730 120.500 -0.016 0.000 2.226 138 R HA -0.132 4.207 4.340 -0.002 0.000 0.246 138 R C 1.056 177.442 176.300 0.142 0.000 1.161 138 R CA 1.690 57.821 56.100 0.051 0.000 0.997 138 R CB -1.054 29.244 30.300 -0.004 0.000 0.870 138 R HN 0.070 nan 8.270 nan 0.000 0.465 139 S N -0.192 115.608 115.700 0.167 0.000 2.605 139 S HA 0.144 4.613 4.470 -0.002 0.000 0.217 139 S C -0.238 174.569 174.600 0.345 0.000 0.958 139 S CA -0.079 58.256 58.200 0.225 0.000 0.919 139 S CB 0.196 63.501 63.200 0.175 0.000 0.780 139 S HN 0.321 nan 8.310 nan 0.000 0.507 140 K N 1.088 121.720 120.400 0.387 0.000 2.340 140 K HA 0.533 4.852 4.320 -0.002 0.000 0.244 140 K C -0.928 175.988 176.600 0.527 0.000 0.973 140 K CA -0.774 55.820 56.287 0.512 0.000 0.828 140 K CB 1.777 34.608 32.500 0.550 0.000 1.226 140 K HN -0.086 nan 8.250 nan 0.000 0.437 141 K N 0.900 121.566 120.400 0.443 0.000 2.345 141 K HA 0.570 4.889 4.320 -0.002 0.000 0.255 141 K C -1.204 175.455 176.600 0.097 0.000 0.934 141 K CA -0.695 55.744 56.287 0.253 0.000 0.801 141 K CB 2.124 34.686 32.500 0.103 0.000 1.137 141 K HN 0.672 nan 8.250 nan 0.000 0.424 142 A N 2.190 124.988 122.820 -0.036 0.000 2.337 142 A HA 0.782 5.101 4.320 -0.002 0.000 0.331 142 A C -0.791 176.833 177.584 0.067 0.000 1.137 142 A CA -0.658 51.280 52.037 -0.165 0.000 0.807 142 A CB 1.047 19.771 19.000 -0.460 0.000 1.250 142 A HN 0.401 nan 8.150 nan 0.000 0.468 143 V N 1.291 121.279 119.914 0.122 0.000 2.876 143 V HA 0.496 4.615 4.120 -0.002 0.000 0.312 143 V C -0.631 175.633 176.094 0.283 0.000 1.085 143 V CA -0.476 61.937 62.300 0.189 0.000 0.945 143 V CB 1.762 33.696 31.823 0.185 0.000 1.017 143 V HN 0.764 nan 8.190 nan 0.000 0.428 144 L N 2.481 123.838 121.223 0.224 0.000 2.305 144 L HA 0.576 4.915 4.340 -0.002 0.000 0.284 144 L C 0.008 176.867 176.870 -0.018 0.000 1.013 144 L CA -0.154 54.815 54.840 0.214 0.000 0.819 144 L CB 1.897 44.084 42.059 0.213 0.000 1.227 144 L HN 0.731 nan 8.230 nan 0.000 0.417 145 S N 5.264 120.889 115.700 -0.125 0.000 2.528 145 S HA 0.571 5.040 4.470 -0.002 0.000 0.303 145 S C -0.379 173.902 174.600 -0.532 0.000 1.123 145 S CA -0.516 57.433 58.200 -0.419 0.000 1.138 145 S CB -0.065 62.814 63.200 -0.535 0.000 0.984 145 S HN 0.413 nan 8.310 nan 0.000 0.474 146 I N 3.891 124.109 120.570 -0.588 0.000 2.488 146 I HA 0.438 4.607 4.170 -0.002 0.000 0.299 146 I C 0.325 176.121 176.117 -0.535 0.000 0.984 146 I CA -0.636 60.221 61.300 -0.739 0.000 1.250 146 I CB 2.097 39.680 38.000 -0.695 0.000 1.389 146 I HN 0.553 nan 8.210 nan 0.000 0.488 147 T N 0.648 114.929 114.554 -0.454 0.000 2.840 147 T HA 0.560 4.909 4.350 -0.002 0.000 0.287 147 T C -0.292 174.238 174.700 -0.283 0.000 0.991 147 T CA -0.711 61.216 62.100 -0.288 0.000 0.964 147 T CB 1.504 70.313 68.868 -0.097 0.000 0.954 147 T HN 0.755 nan 8.240 nan 0.000 0.438 148 T N 0.068 114.439 114.554 -0.305 0.000 2.870 148 T HA 0.743 5.092 4.350 -0.002 0.000 0.277 148 T C 1.272 175.909 174.700 -0.106 0.000 1.000 148 T CA -0.142 61.810 62.100 -0.246 0.000 0.982 148 T CB 1.380 70.037 68.868 -0.352 0.000 1.249 148 T HN 0.717 nan 8.240 nan 0.000 0.589 149 G N -0.827 107.944 108.800 -0.048 0.000 2.651 149 G HA2 0.484 4.443 3.960 -0.002 0.000 0.207 149 G HA3 0.484 4.443 3.960 -0.002 0.000 0.207 149 G C 0.707 175.677 174.900 0.116 0.000 1.131 149 G CA 0.070 45.189 45.100 0.033 0.000 0.816 149 G HN 1.049 nan 8.290 nan 0.000 0.534 150 G N 0.685 109.595 108.800 0.183 0.000 2.476 150 G HA2 0.428 4.387 3.960 -0.002 0.000 0.286 150 G HA3 0.428 4.387 3.960 -0.002 0.000 0.286 150 G C 0.488 175.591 174.900 0.338 0.000 1.177 150 G CA 0.503 45.767 45.100 0.274 0.000 0.870 150 G HN 0.600 nan 8.290 nan 0.000 0.528 151 S N -0.330 115.487 115.700 0.194 0.000 2.576 151 S HA 0.304 4.773 4.470 -0.002 0.000 0.272 151 S C 1.608 176.325 174.600 0.195 0.000 1.352 151 S CA 0.144 58.421 58.200 0.129 0.000 1.021 151 S CB 1.367 64.560 63.200 -0.012 0.000 0.887 151 S HN 1.017 nan 8.310 nan 0.000 0.542 152 G N 0.453 109.140 108.800 -0.188 0.000 2.511 152 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.217 152 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.217 152 G C 1.541 176.254 174.900 -0.312 0.000 1.133 152 G CA 0.538 45.125 45.100 -0.855 0.000 0.792 152 G HN 0.987 nan 8.290 nan 0.000 0.539 153 S N 0.121 115.722 115.700 -0.165 0.000 2.423 153 S HA 0.018 4.487 4.470 -0.002 0.000 0.231 153 S C 2.268 176.820 174.600 -0.080 0.000 1.014 153 S CA 0.820 58.955 58.200 -0.109 0.000 0.965 153 S CB -0.300 62.844 63.200 -0.094 0.000 0.785 153 S HN 0.292 nan 8.310 nan 0.000 0.495 154 M N -0.264 119.302 119.600 -0.056 0.000 2.460 154 M HA 0.060 4.539 4.480 -0.002 0.000 0.263 154 M C 0.491 176.641 176.300 -0.251 0.000 1.071 154 M CA 1.194 56.380 55.300 -0.190 0.000 1.096 154 M CB -0.169 32.312 32.600 -0.198 0.000 1.408 154 M HN 0.426 nan 8.290 nan 0.000 0.463 155 Y N -0.936 119.394 120.300 0.050 0.000 2.636 155 Y HA 0.193 4.742 4.550 -0.002 0.000 0.260 155 Y C 1.182 177.111 175.900 0.049 0.000 1.177 155 Y CA -0.823 57.360 58.100 0.138 0.000 1.209 155 Y CB 0.122 38.765 38.460 0.305 0.000 1.166 155 Y HN 0.049 nan 8.280 nan 0.000 0.531 156 S N -1.010 114.732 115.700 0.070 0.000 2.707 156 S HA 0.264 4.733 4.470 -0.002 0.000 0.276 156 S C 1.188 175.800 174.600 0.020 0.000 1.179 156 S CA -0.710 57.508 58.200 0.029 0.000 0.992 156 S CB 0.862 64.049 63.200 -0.022 0.000 1.030 156 S HN 0.339 nan 8.310 nan 0.000 0.554 157 L N 0.369 121.600 121.223 0.013 0.000 2.081 157 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 157 L C 2.418 179.280 176.870 -0.014 0.000 1.080 157 L CA 1.277 56.120 54.840 0.005 0.000 0.754 157 L CB -0.833 41.229 42.059 0.004 0.000 0.893 157 L HN 0.693 nan 8.230 nan 0.000 0.433 158 Q N 0.454 120.239 119.800 -0.026 0.000 2.392 158 Q HA 0.171 4.510 4.340 -0.002 0.000 0.203 158 Q C 1.112 177.073 176.000 -0.065 0.000 0.917 158 Q CA 0.513 56.292 55.803 -0.040 0.000 0.939 158 Q CB -0.425 28.290 28.738 -0.039 0.000 1.063 158 Q HN 0.385 nan 8.270 nan 0.000 0.516 159 G N 1.673 110.429 108.800 -0.073 0.000 2.554 159 G HA2 0.144 4.103 3.960 -0.002 0.000 0.238 159 G HA3 0.144 4.103 3.960 -0.002 0.000 0.238 159 G C 0.400 175.196 174.900 -0.173 0.000 1.259 159 G CA -0.511 44.510 45.100 -0.132 0.000 0.843 159 G HN 0.342 nan 8.290 nan 0.000 0.582 160 I N 0.470 120.877 120.570 -0.272 0.000 3.334 160 I HA -0.045 4.124 4.170 -0.002 0.000 0.282 160 I C 1.257 177.202 176.117 -0.286 0.000 1.313 160 I CA 0.455 61.591 61.300 -0.273 0.000 1.396 160 I CB 0.088 37.919 38.000 -0.282 0.000 1.054 160 I HN 0.520 nan 8.210 nan 0.000 0.495 161 H N 0.528 119.480 119.070 -0.196 0.000 2.639 161 H HA 0.399 4.954 4.556 -0.001 0.000 0.267 161 H C 1.088 176.324 175.328 -0.153 0.000 0.958 161 H CA 0.725 56.645 56.048 -0.214 0.000 1.221 161 H CB 0.287 29.836 29.762 -0.355 0.000 1.446 161 H HN 0.344 nan 8.280 nan 0.000 0.512 162 G N 1.193 109.986 108.800 -0.012 0.000 2.707 162 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.686 162 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.686 162 G C -0.729 174.234 174.900 0.105 0.000 1.315 162 G CA -0.340 44.773 45.100 0.021 0.000 0.832 162 G HN 0.272 nan 8.290 nan 0.000 0.573 163 D N -0.289 120.164 120.400 0.088 0.000 2.703 163 D HA 0.072 4.711 4.640 -0.002 0.000 0.225 163 D C 1.539 177.969 176.300 0.217 0.000 1.119 163 D CA 0.573 54.648 54.000 0.125 0.000 0.845 163 D CB 0.736 41.577 40.800 0.068 0.000 1.182 163 D HN 0.585 nan 8.370 nan 0.000 0.493 164 M N 3.943 123.705 119.600 0.270 0.000 2.558 164 M HA 0.015 4.494 4.480 -0.002 0.000 0.255 164 M C 1.119 177.548 176.300 0.215 0.000 1.113 164 M CA 0.816 56.303 55.300 0.313 0.000 1.097 164 M CB -0.051 32.745 32.600 0.325 0.000 1.426 164 M HN 0.302 nan 8.290 nan 0.000 0.488 165 N N -0.467 118.334 118.700 0.168 0.000 2.270 165 N HA -0.074 4.665 4.740 -0.002 0.000 0.181 165 N C 1.589 177.207 175.510 0.180 0.000 1.016 165 N CA 1.325 54.465 53.050 0.150 0.000 0.870 165 N CB -0.084 38.456 38.487 0.089 0.000 0.979 165 N HN 0.295 nan 8.380 nan 0.000 0.431 166 V N 2.298 122.299 119.914 0.146 0.000 2.244 166 V HA -0.163 3.956 4.120 -0.002 0.000 0.244 166 V C 2.402 178.633 176.094 0.229 0.000 1.042 166 V CA 1.196 63.580 62.300 0.140 0.000 1.006 166 V CB -0.423 31.446 31.823 0.077 0.000 0.641 166 V HN 0.170 nan 8.190 nan 0.000 0.446 167 I N -0.206 120.500 120.570 0.225 0.000 2.194 167 I HA -0.309 3.860 4.170 -0.002 0.000 0.246 167 I C 2.276 178.542 176.117 0.248 0.000 1.093 167 I CA 1.721 63.173 61.300 0.255 0.000 1.355 167 I CB -0.317 37.877 38.000 0.325 0.000 1.046 167 I HN 0.286 nan 8.210 nan 0.000 0.413 168 L N -0.717 120.653 121.223 0.244 0.000 2.291 168 L HA -0.191 4.148 4.340 -0.002 0.000 0.214 168 L C 2.382 179.407 176.870 0.258 0.000 1.120 168 L CA 0.744 55.719 54.840 0.224 0.000 0.799 168 L CB -0.567 41.609 42.059 0.195 0.000 0.925 168 L HN 0.568 nan 8.230 nan 0.000 0.446 169 W N 3.012 124.382 121.300 0.116 0.000 2.332 169 W HA -0.178 4.481 4.660 -0.002 0.000 0.321 169 W C -0.674 175.906 176.519 0.102 0.000 1.219 169 W CA 1.772 59.191 57.345 0.124 0.000 1.277 169 W CB -1.478 28.036 29.460 0.090 0.000 1.161 169 W HN 0.083 nan 8.180 nan 0.000 0.476 170 P HA -0.219 nan 4.420 nan 0.000 0.217 170 P C 1.550 178.742 177.300 -0.180 0.000 1.148 170 P CA 2.361 65.409 63.100 -0.088 0.000 0.828 170 P CB -0.293 31.435 31.700 0.046 0.000 0.783 171 I N -1.409 119.101 120.570 -0.100 0.000 2.270 171 I HA -0.174 3.995 4.170 -0.002 0.000 0.239 171 I C 2.538 178.557 176.117 -0.162 0.000 1.080 171 I CA 1.198 62.407 61.300 -0.153 0.000 1.383 171 I CB -0.768 37.197 38.000 -0.057 0.000 1.097 171 I HN -0.135 nan 8.210 nan 0.000 0.420 172 Q N -0.047 119.723 119.800 -0.051 0.000 2.124 172 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 172 Q C 2.364 178.303 176.000 -0.101 0.000 0.977 172 Q CA 1.964 57.791 55.803 0.042 0.000 0.850 172 Q CB -0.056 28.820 28.738 0.230 0.000 0.901 172 Q HN 0.382 nan 8.270 nan 0.000 0.429 173 S N -0.942 114.526 115.700 -0.387 0.000 2.444 173 S HA 0.033 4.502 4.470 -0.002 0.000 0.223 173 S C 1.865 176.237 174.600 -0.380 0.000 1.054 173 S CA 0.707 58.490 58.200 -0.695 0.000 0.947 173 S CB -0.257 62.007 63.200 -1.560 0.000 0.850 173 S HN 0.484 nan 8.310 nan 0.000 0.527 174 G N 1.418 109.951 108.800 -0.445 0.000 2.440 174 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.218 174 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.218 174 G C 1.312 176.042 174.900 -0.283 0.000 1.154 174 G CA 1.072 45.990 45.100 -0.303 0.000 0.767 174 G HN 0.541 nan 8.290 nan 0.000 0.552 175 I N -0.503 119.904 120.570 -0.272 0.000 2.685 175 I HA 0.161 4.330 4.170 -0.002 0.000 0.251 175 I C 2.547 178.661 176.117 -0.005 0.000 1.102 175 I CA 0.130 61.279 61.300 -0.252 0.000 1.442 175 I CB -0.045 37.596 38.000 -0.597 0.000 1.194 175 I HN 0.062 nan 8.210 nan 0.000 0.448 176 L N -0.129 121.115 121.223 0.035 0.000 2.049 176 L HA -0.170 4.169 4.340 -0.002 0.000 0.203 176 L C 2.737 179.777 176.870 0.283 0.000 1.074 176 L CA 1.416 56.461 54.840 0.341 0.000 0.749 176 L CB -0.804 41.417 42.059 0.269 0.000 0.907 176 L HN 0.280 nan 8.230 nan 0.000 0.439 177 H N -0.107 118.907 119.070 -0.094 0.000 2.326 177 H HA -0.225 4.330 4.556 -0.001 0.000 0.301 177 H C 1.982 177.218 175.328 -0.154 0.000 1.081 177 H CA 1.620 57.529 56.048 -0.233 0.000 1.334 177 H CB -0.330 28.916 29.762 -0.860 0.000 1.385 177 H HN 0.186 nan 8.280 nan 0.000 0.504 178 F N 0.436 120.121 119.950 -0.441 0.000 2.106 178 F HA -0.369 4.157 4.527 -0.002 0.000 0.299 178 F C 2.277 177.636 175.800 -0.734 0.000 1.082 178 F CA 1.966 59.388 58.000 -0.964 0.000 1.244 178 F CB -0.745 37.771 39.000 -0.806 0.000 0.997 178 F HN 0.281 nan 8.300 nan 0.000 0.486 179 C N -0.011 119.050 119.300 -0.398 0.000 2.481 179 C HA 0.351 4.810 4.460 -0.002 0.000 0.275 179 C C 2.096 176.703 174.990 -0.638 0.000 1.419 179 C CA 0.918 59.601 59.018 -0.558 0.000 1.773 179 C CB -0.862 26.537 27.740 -0.569 0.000 1.862 179 C HN 0.902 nan 8.230 nan 0.000 0.530 180 G N -1.261 107.252 108.800 -0.478 0.000 2.227 180 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.168 180 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.168 180 G C -0.018 174.839 174.900 -0.071 0.000 1.006 180 G CA -0.593 44.299 45.100 -0.345 0.000 0.684 180 G HN 0.246 nan 8.290 nan 0.000 0.489 181 F N 1.824 121.833 119.950 0.098 0.000 2.545 181 F HA 0.426 4.952 4.527 -0.001 0.000 0.348 181 F C 1.274 177.209 175.800 0.224 0.000 1.163 181 F CA 0.239 58.360 58.000 0.201 0.000 1.331 181 F CB 0.593 39.740 39.000 0.245 0.000 1.138 181 F HN 0.060 nan 8.300 nan 0.000 0.602 182 Q N 1.812 121.893 119.800 0.467 0.000 2.398 182 Q HA 0.349 4.689 4.340 -0.002 0.000 0.251 182 Q C -1.054 175.130 176.000 0.307 0.000 0.999 182 Q CA -0.620 55.386 55.803 0.339 0.000 0.874 182 Q CB 1.486 30.346 28.738 0.204 0.000 1.215 182 Q HN 0.332 nan 8.270 nan 0.000 0.470 183 V N 5.406 125.538 119.914 0.364 0.000 2.405 183 V HA 0.117 4.236 4.120 -0.002 0.000 0.264 183 V C 0.496 176.721 176.094 0.218 0.000 1.048 183 V CA -0.032 62.454 62.300 0.309 0.000 0.966 183 V CB -0.146 31.935 31.823 0.430 0.000 1.015 183 V HN 0.650 nan 8.190 nan 0.000 0.477 184 L N 3.628 124.944 121.223 0.155 0.000 2.468 184 L HA 0.366 4.705 4.340 -0.002 0.000 0.254 184 L C 0.881 177.819 176.870 0.114 0.000 1.171 184 L CA -0.661 54.246 54.840 0.111 0.000 0.809 184 L CB 0.400 42.513 42.059 0.091 0.000 1.155 184 L HN 0.576 nan 8.230 nan 0.000 0.473 185 E N 2.413 122.666 120.200 0.089 0.000 2.480 185 E HA 0.042 4.391 4.350 -0.002 0.000 0.258 185 E C -2.148 174.501 176.600 0.081 0.000 0.984 185 E CA -1.439 55.007 56.400 0.078 0.000 0.930 185 E CB -0.154 29.585 29.700 0.064 0.000 0.936 185 E HN 0.282 nan 8.360 nan 0.000 0.466 186 P HA -0.091 nan 4.420 nan 0.000 0.269 186 P C -0.591 176.687 177.300 -0.037 0.000 1.217 186 P CA -0.029 63.084 63.100 0.023 0.000 0.783 186 P CB 0.628 32.336 31.700 0.013 0.000 0.898 187 Q N 1.762 121.474 119.800 -0.147 0.000 2.636 187 Q HA 0.322 4.661 4.340 -0.002 0.000 0.233 187 Q C -0.834 174.960 176.000 -0.342 0.000 1.143 187 Q CA -0.178 55.461 55.803 -0.273 0.000 0.969 187 Q CB -0.903 27.456 28.738 -0.632 0.000 1.185 187 Q HN 0.341 nan 8.270 nan 0.000 0.546 188 L N 2.379 123.451 121.223 -0.252 0.000 2.319 188 L HA 0.462 4.801 4.340 -0.002 0.000 0.280 188 L C 0.216 176.886 176.870 -0.334 0.000 1.099 188 L CA -0.544 54.071 54.840 -0.374 0.000 0.828 188 L CB 0.862 42.691 42.059 -0.383 0.000 1.150 188 L HN 0.500 nan 8.230 nan 0.000 0.442 189 T N -0.737 113.576 114.554 -0.403 0.000 3.155 189 T HA 0.400 4.750 4.350 -0.002 0.000 0.384 189 T C -0.348 174.196 174.700 -0.260 0.000 1.351 189 T CA -0.649 61.313 62.100 -0.230 0.000 1.198 189 T CB -0.221 68.563 68.868 -0.140 0.000 1.106 189 T HN 0.208 nan 8.240 nan 0.000 0.564 190 Y N 2.273 122.497 120.300 -0.128 0.000 2.457 190 Y HA 0.251 4.800 4.550 -0.001 0.000 0.341 190 Y C 1.623 177.477 175.900 -0.077 0.000 1.240 190 Y CA 0.651 58.687 58.100 -0.106 0.000 1.437 190 Y CB 0.485 38.907 38.460 -0.064 0.000 1.328 190 Y HN 0.976 nan 8.280 nan 0.000 0.588 191 S N 0.405 116.176 115.700 0.119 0.000 3.427 191 S HA -0.298 4.171 4.470 -0.002 0.000 0.373 191 S C 0.947 175.574 174.600 0.046 0.000 0.973 191 S CA 0.572 58.837 58.200 0.109 0.000 1.218 191 S CB -1.857 61.398 63.200 0.092 0.000 0.912 191 S HN 0.722 nan 8.310 nan 0.000 0.483 192 I N 1.806 122.332 120.570 -0.074 0.000 2.315 192 I HA 0.004 4.174 4.170 -0.002 0.000 0.251 192 I C 2.238 178.236 176.117 -0.198 0.000 1.125 192 I CA 1.921 63.079 61.300 -0.236 0.000 1.392 192 I CB -1.034 36.752 38.000 -0.355 0.000 1.065 192 I HN 0.623 nan 8.210 nan 0.000 0.424 193 G N -1.123 107.617 108.800 -0.099 0.000 2.708 193 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.210 193 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.210 193 G C 1.211 175.899 174.900 -0.352 0.000 1.141 193 G CA 0.530 45.512 45.100 -0.197 0.000 0.788 193 G HN 0.611 nan 8.290 nan 0.000 0.531 194 H N -0.534 118.486 119.070 -0.084 0.000 2.923 194 H HA 0.118 4.673 4.556 -0.002 0.000 0.268 194 H C -0.005 175.280 175.328 -0.071 0.000 1.148 194 H CA -0.083 55.928 56.048 -0.061 0.000 1.146 194 H CB 0.748 30.488 29.762 -0.037 0.000 1.607 194 H HN 0.101 nan 8.280 nan 0.000 0.566 195 T N 4.000 118.538 114.554 -0.028 0.000 2.780 195 T HA 0.199 4.548 4.350 -0.002 0.000 0.294 195 T C -2.265 172.389 174.700 -0.078 0.000 0.949 195 T CA -1.215 60.844 62.100 -0.069 0.000 1.074 195 T CB 1.606 70.378 68.868 -0.159 0.000 0.910 195 T HN 0.070 nan 8.240 nan 0.000 0.501 196 P HA 0.213 nan 4.420 nan 0.000 0.271 196 P C 0.742 178.019 177.300 -0.038 0.000 1.218 196 P CA -0.302 62.777 63.100 -0.036 0.000 0.780 196 P CB 0.440 32.129 31.700 -0.018 0.000 0.901 197 A N 3.016 125.819 122.820 -0.029 0.000 1.985 197 A HA -0.294 4.025 4.320 -0.002 0.000 0.223 197 A C 1.729 179.317 177.584 0.006 0.000 1.189 197 A CA 2.226 54.256 52.037 -0.012 0.000 0.658 197 A CB -1.136 17.861 19.000 -0.005 0.000 0.820 197 A HN 0.575 nan 8.150 nan 0.000 0.464 198 D N -0.453 119.950 120.400 0.005 0.000 2.120 198 D HA 0.033 4.672 4.640 -0.002 0.000 0.202 198 D C 2.356 178.668 176.300 0.020 0.000 0.972 198 D CA 1.306 55.315 54.000 0.015 0.000 0.837 198 D CB -0.454 40.352 40.800 0.011 0.000 0.989 198 D HN 0.468 nan 8.370 nan 0.000 0.469 199 A N 1.896 124.719 122.820 0.005 0.000 1.883 199 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 199 A C 2.196 179.790 177.584 0.016 0.000 1.186 199 A CA 1.285 53.325 52.037 0.005 0.000 0.624 199 A CB -0.556 18.435 19.000 -0.015 0.000 0.822 199 A HN 0.112 nan 8.150 nan 0.000 0.444 200 R N -0.619 119.874 120.500 -0.011 0.000 2.094 200 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 200 R C 2.060 178.476 176.300 0.192 0.000 1.137 200 R CA 1.863 57.973 56.100 0.016 0.000 0.943 200 R CB -0.655 29.620 30.300 -0.042 0.000 0.850 200 R HN 0.604 nan 8.270 nan 0.000 0.433 201 I N 0.756 121.407 120.570 0.134 0.000 2.264 201 I HA -0.333 3.836 4.170 -0.002 0.000 0.248 201 I C 2.859 179.043 176.117 0.112 0.000 1.111 201 I CA 1.339 62.714 61.300 0.125 0.000 1.382 201 I CB -0.370 37.676 38.000 0.076 0.000 1.060 201 I HN 0.333 nan 8.210 nan 0.000 0.418 202 Q N 1.597 121.452 119.800 0.090 0.000 2.002 202 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 202 Q C 2.379 178.445 176.000 0.111 0.000 0.988 202 Q CA 2.067 57.917 55.803 0.080 0.000 0.843 202 Q CB -0.145 28.627 28.738 0.057 0.000 0.908 202 Q HN 0.463 nan 8.270 nan 0.000 0.420 203 I N 0.736 121.387 120.570 0.135 0.000 2.145 203 I HA -0.374 3.795 4.170 -0.002 0.000 0.244 203 I C 2.352 178.599 176.117 0.217 0.000 1.075 203 I CA 1.327 62.733 61.300 0.176 0.000 1.332 203 I CB -0.367 37.769 38.000 0.227 0.000 1.033 203 I HN 0.347 nan 8.210 nan 0.000 0.410 204 L N 0.035 121.393 121.223 0.225 0.000 2.046 204 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 204 L C 2.485 179.445 176.870 0.150 0.000 1.077 204 L CA 1.480 56.418 54.840 0.163 0.000 0.747 204 L CB -0.557 41.552 42.059 0.085 0.000 0.896 204 L HN 0.260 nan 8.230 nan 0.000 0.432 205 E N -0.115 120.153 120.200 0.113 0.000 2.072 205 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 205 E C 2.225 178.880 176.600 0.092 0.000 0.985 205 E CA 0.995 57.441 56.400 0.077 0.000 0.801 205 E CB -0.272 29.464 29.700 0.059 0.000 0.750 205 E HN 0.528 nan 8.360 nan 0.000 0.452 206 G N 0.686 109.561 108.800 0.125 0.000 2.422 206 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 206 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 206 G C 1.229 176.252 174.900 0.205 0.000 1.146 206 G CA 0.415 45.596 45.100 0.135 0.000 0.769 206 G HN 0.402 nan 8.290 nan 0.000 0.547 207 W N 1.378 122.670 121.300 -0.013 0.000 2.355 207 W HA -0.083 4.576 4.660 -0.002 0.000 0.309 207 W C 2.432 178.918 176.519 -0.056 0.000 1.206 207 W CA 1.149 58.471 57.345 -0.040 0.000 1.284 207 W CB 0.112 29.534 29.460 -0.063 0.000 1.145 207 W HN 0.179 nan 8.180 nan 0.000 0.502 208 K N 0.449 120.810 120.400 -0.065 0.000 1.985 208 K HA -0.264 4.055 4.320 -0.002 0.000 0.210 208 K C 1.935 178.442 176.600 -0.155 0.000 1.047 208 K CA 1.819 57.966 56.287 -0.235 0.000 0.932 208 K CB -0.580 31.842 32.500 -0.130 0.000 0.716 208 K HN -0.159 nan 8.250 nan 0.000 0.439 209 K N 1.812 122.187 120.400 -0.042 0.000 2.052 209 K HA -0.242 4.077 4.320 -0.002 0.000 0.215 209 K C 2.052 178.642 176.600 -0.018 0.000 1.053 209 K CA 1.849 58.129 56.287 -0.013 0.000 0.934 209 K CB -0.323 32.193 32.500 0.028 0.000 0.717 209 K HN 0.082 nan 8.250 nan 0.000 0.450 210 R N 0.147 120.654 120.500 0.012 0.000 2.083 210 R HA -0.110 4.229 4.340 -0.002 0.000 0.237 210 R C 2.287 178.545 176.300 -0.069 0.000 1.137 210 R CA 1.869 57.985 56.100 0.027 0.000 0.951 210 R CB -0.471 29.915 30.300 0.144 0.000 0.851 210 R HN 0.303 nan 8.270 nan 0.000 0.434 211 L N 0.861 121.936 121.223 -0.247 0.000 2.349 211 L HA -0.141 4.198 4.340 -0.002 0.000 0.220 211 L C 2.287 179.037 176.870 -0.199 0.000 1.130 211 L CA 1.105 55.717 54.840 -0.380 0.000 0.791 211 L CB -0.347 41.294 42.059 -0.695 0.000 0.918 211 L HN 0.361 nan 8.230 nan 0.000 0.444 212 E N 0.228 120.369 120.200 -0.099 0.000 2.153 212 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 212 E C 0.981 177.629 176.600 0.080 0.000 0.988 212 E CA 0.979 57.375 56.400 -0.006 0.000 0.811 212 E CB 0.166 29.868 29.700 0.004 0.000 0.746 212 E HN 0.599 nan 8.360 nan 0.000 0.466 213 N N -0.308 118.440 118.700 0.080 0.000 2.143 213 N HA 0.003 4.742 4.740 -0.002 0.000 0.222 213 N C 1.308 176.917 175.510 0.166 0.000 1.264 213 N CA -0.033 53.101 53.050 0.141 0.000 0.897 213 N CB 0.556 39.103 38.487 0.100 0.000 1.092 213 N HN 0.040 nan 8.380 nan 0.000 0.516 214 I N 1.643 122.282 120.570 0.114 0.000 2.161 214 I HA -0.316 3.853 4.170 -0.002 0.000 0.246 214 I C 2.097 178.328 176.117 0.190 0.000 1.048 214 I CA 1.684 63.048 61.300 0.106 0.000 1.314 214 I CB -0.245 37.757 38.000 0.003 0.000 1.014 214 I HN 0.399 nan 8.210 nan 0.000 0.418 215 W N 1.350 122.761 121.300 0.185 0.000 2.325 215 W HA -0.237 4.422 4.660 -0.002 0.000 0.299 215 W C 1.126 177.733 176.519 0.146 0.000 1.215 215 W CA 1.886 59.365 57.345 0.224 0.000 1.244 215 W CB -0.287 29.368 29.460 0.325 0.000 1.140 215 W HN 0.260 nan 8.180 nan 0.000 0.523 216 D N 0.699 121.137 120.400 0.063 0.000 2.336 216 D HA 0.036 4.675 4.640 -0.002 0.000 0.228 216 D C -0.142 176.131 176.300 -0.045 0.000 1.120 216 D CA 0.407 54.384 54.000 -0.038 0.000 0.839 216 D CB -0.110 40.744 40.800 0.089 0.000 0.932 216 D HN 0.292 nan 8.370 nan 0.000 0.509 217 E N 0.859 121.030 120.200 -0.049 0.000 2.366 217 E HA 0.105 4.454 4.350 -0.002 0.000 0.266 217 E C 0.462 177.034 176.600 -0.046 0.000 1.051 217 E CA -0.055 56.334 56.400 -0.018 0.000 0.884 217 E CB 1.141 30.849 29.700 0.013 0.000 1.006 217 E HN -0.061 nan 8.360 nan 0.000 0.417 218 T N 2.568 117.115 114.554 -0.011 0.000 2.761 218 T HA 0.256 4.605 4.350 -0.002 0.000 0.296 218 T C -2.376 172.335 174.700 0.018 0.000 0.934 218 T CA -1.916 60.182 62.100 -0.003 0.000 1.091 218 T CB 0.653 69.530 68.868 0.014 0.000 0.896 218 T HN 0.081 nan 8.240 nan 0.000 0.515 219 P HA 0.081 nan 4.420 nan 0.000 0.267 219 P C 0.301 177.643 177.300 0.070 0.000 1.195 219 P CA -0.291 62.848 63.100 0.066 0.000 0.773 219 P CB 0.395 32.151 31.700 0.094 0.000 0.837 220 L N 1.171 122.431 121.223 0.062 0.000 2.461 220 L HA 0.052 4.391 4.340 -0.002 0.000 0.259 220 L C 0.515 177.331 176.870 -0.089 0.000 1.248 220 L CA 0.109 54.926 54.840 -0.039 0.000 0.823 220 L CB -0.117 41.866 42.059 -0.127 0.000 1.111 220 L HN 0.387 nan 8.230 nan 0.000 0.516 221 Y N 0.480 120.594 120.300 -0.310 0.000 2.331 221 Y HA 0.506 5.055 4.550 -0.002 0.000 0.338 221 Y C -0.966 174.657 175.900 -0.462 0.000 0.992 221 Y CA -0.742 57.212 58.100 -0.244 0.000 1.121 221 Y CB 0.855 39.245 38.460 -0.116 0.000 1.184 221 Y HN 0.171 nan 8.280 nan 0.000 0.469 222 F N 3.282 122.598 119.950 -1.056 0.000 2.593 222 F HA 0.701 5.227 4.527 -0.001 0.000 0.320 222 F C -0.016 175.275 175.800 -0.847 0.000 1.060 222 F CA -1.343 56.190 58.000 -0.778 0.000 0.940 222 F CB 1.672 40.198 39.000 -0.790 0.000 1.268 222 F HN 0.617 nan 8.300 nan 0.000 0.475 223 A N 3.200 126.046 122.820 0.043 0.000 2.475 223 A HA 0.416 4.735 4.320 -0.002 0.000 0.293 223 A C -2.465 175.297 177.584 0.298 0.000 1.252 223 A CA -1.273 50.926 52.037 0.271 0.000 0.920 223 A CB -1.049 18.318 19.000 0.613 0.000 1.125 223 A HN 0.362 nan 8.150 nan 0.000 0.528 224 P HA -0.055 nan 4.420 nan 0.000 0.266 224 P C 1.243 178.747 177.300 0.340 0.000 1.186 224 P CA 0.700 63.955 63.100 0.257 0.000 0.767 224 P CB 0.704 32.535 31.700 0.219 0.000 0.820 225 S N 1.106 116.960 115.700 0.256 0.000 2.399 225 S HA -0.181 4.289 4.470 -0.002 0.000 0.231 225 S C 1.788 176.609 174.600 0.369 0.000 1.022 225 S CA 1.542 59.902 58.200 0.267 0.000 0.983 225 S CB -1.483 61.808 63.200 0.152 0.000 0.803 225 S HN 0.520 nan 8.310 nan 0.000 0.480 226 S N 2.681 118.528 115.700 0.245 0.000 2.440 226 S HA 0.002 4.471 4.470 -0.002 0.000 0.240 226 S C 1.608 176.294 174.600 0.144 0.000 1.014 226 S CA 1.206 59.510 58.200 0.174 0.000 0.980 226 S CB -1.031 62.240 63.200 0.119 0.000 0.775 226 S HN 0.639 nan 8.310 nan 0.000 0.499 227 L N -0.221 121.089 121.223 0.144 0.000 2.627 227 L HA 0.339 4.678 4.340 -0.002 0.000 0.233 227 L C -0.278 176.367 176.870 -0.376 0.000 1.144 227 L CA -0.042 54.711 54.840 -0.144 0.000 0.892 227 L CB -0.564 41.313 42.059 -0.305 0.000 1.039 227 L HN 0.216 nan 8.230 nan 0.000 0.442 228 F N -1.451 118.512 119.950 0.022 0.000 2.611 228 F HA 0.393 4.919 4.527 -0.002 0.000 0.324 228 F C 0.174 175.977 175.800 0.006 0.000 1.061 228 F CA -1.308 56.705 58.000 0.022 0.000 0.954 228 F CB 0.968 40.011 39.000 0.071 0.000 1.301 228 F HN -0.214 nan 8.300 nan 0.000 0.482 229 D N 2.584 123.080 120.400 0.160 0.000 2.443 229 D HA 0.281 4.920 4.640 -0.002 0.000 0.221 229 D C -0.414 175.793 176.300 -0.155 0.000 1.097 229 D CA -0.047 53.956 54.000 0.006 0.000 0.865 229 D CB 1.167 41.944 40.800 -0.039 0.000 1.034 229 D HN 0.331 nan 8.370 nan 0.000 0.511 230 L N 3.864 125.013 121.223 -0.124 0.000 2.415 230 L HA 0.150 4.489 4.340 -0.002 0.000 0.269 230 L C -0.162 176.395 176.870 -0.522 0.000 1.244 230 L CA -0.296 54.368 54.840 -0.293 0.000 1.113 230 L CB -1.085 41.060 42.059 0.143 0.000 1.352 230 L HN 0.332 nan 8.230 nan 0.000 0.433 231 N N -0.078 117.918 118.700 -1.172 0.000 3.217 231 N HA 0.104 4.843 4.740 -0.002 0.000 0.236 231 N C 0.037 175.330 175.510 -0.360 0.000 1.136 231 N CA -0.825 51.943 53.050 -0.470 0.000 0.997 231 N CB 0.232 38.646 38.487 -0.122 0.000 1.658 231 N HN -0.115 nan 8.380 nan 0.000 0.527 232 F N 0.423 120.293 119.950 -0.134 0.000 2.111 232 F HA -0.257 4.269 4.527 -0.001 0.000 0.300 232 F C 2.385 178.168 175.800 -0.030 0.000 1.088 232 F CA 1.675 59.689 58.000 0.024 0.000 1.243 232 F CB -0.544 38.495 39.000 0.064 0.000 0.996 232 F HN 0.544 nan 8.300 nan 0.000 0.483 233 Q N 0.008 119.892 119.800 0.140 0.000 2.030 233 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 233 Q C 2.555 178.562 176.000 0.012 0.000 0.986 233 Q CA 1.806 57.644 55.803 0.059 0.000 0.843 233 Q CB -1.360 27.392 28.738 0.023 0.000 0.904 233 Q HN 0.451 nan 8.270 nan 0.000 0.420 234 A N -0.485 122.305 122.820 -0.051 0.000 2.067 234 A HA 0.290 4.609 4.320 -0.002 0.000 0.217 234 A C 1.544 179.121 177.584 -0.013 0.000 1.156 234 A CA 1.348 53.357 52.037 -0.045 0.000 0.683 234 A CB -0.298 18.655 19.000 -0.079 0.000 0.808 234 A HN 0.509 nan 8.150 nan 0.000 0.455 235 G N -2.699 106.091 108.800 -0.017 0.000 2.132 235 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.228 235 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.228 235 G C 0.351 175.380 174.900 0.216 0.000 1.000 235 G CA -0.083 45.076 45.100 0.099 0.000 0.693 235 G HN 0.865 nan 8.290 nan 0.000 0.515 236 F N -2.002 117.976 119.950 0.046 0.000 3.100 236 F HA -0.224 4.302 4.527 -0.002 0.000 0.283 236 F C 1.289 177.199 175.800 0.182 0.000 0.900 236 F CA 1.198 59.246 58.000 0.080 0.000 1.010 236 F CB -1.554 37.448 39.000 0.003 0.000 1.029 236 F HN 0.432 nan 8.300 nan 0.000 0.637 237 L N -0.518 120.851 121.223 0.244 0.000 2.431 237 L HA 0.384 4.723 4.340 -0.002 0.000 0.260 237 L C 0.931 177.915 176.870 0.190 0.000 1.098 237 L CA -0.986 53.997 54.840 0.238 0.000 0.800 237 L CB 0.731 42.858 42.059 0.115 0.000 1.210 237 L HN 0.093 nan 8.230 nan 0.000 0.465 238 M N 1.321 120.935 119.600 0.023 0.000 2.248 238 M HA 0.041 4.520 4.480 -0.002 0.000 0.345 238 M C -0.038 176.156 176.300 -0.177 0.000 1.243 238 M CA 0.295 55.407 55.300 -0.313 0.000 1.090 238 M CB 0.265 32.643 32.600 -0.371 0.000 1.683 238 M HN 0.329 nan 8.290 nan 0.000 0.450 239 K N 3.437 123.718 120.400 -0.200 0.000 2.485 239 K HA -0.051 4.268 4.320 -0.002 0.000 0.277 239 K C 0.853 177.394 176.600 -0.098 0.000 0.990 239 K CA -0.237 55.984 56.287 -0.109 0.000 0.994 239 K CB 0.551 32.994 32.500 -0.096 0.000 0.906 239 K HN 0.548 nan 8.250 nan 0.000 0.488 240 K N 2.787 123.150 120.400 -0.062 0.000 2.009 240 K HA -0.213 4.106 4.320 -0.002 0.000 0.210 240 K C 1.783 178.350 176.600 -0.054 0.000 1.049 240 K CA 2.116 58.371 56.287 -0.052 0.000 0.929 240 K CB -0.188 32.291 32.500 -0.035 0.000 0.714 240 K HN 0.723 nan 8.250 nan 0.000 0.440 241 E N 0.633 120.804 120.200 -0.048 0.000 2.209 241 E HA -0.125 4.224 4.350 -0.002 0.000 0.196 241 E C 1.883 178.451 176.600 -0.055 0.000 0.993 241 E CA 1.192 57.567 56.400 -0.042 0.000 0.819 241 E CB -0.402 29.278 29.700 -0.032 0.000 0.745 241 E HN -0.042 nan 8.360 nan 0.000 0.477 242 V N 1.120 120.986 119.914 -0.079 0.000 2.407 242 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 242 V C 2.438 178.467 176.094 -0.109 0.000 1.041 242 V CA 1.789 64.027 62.300 -0.104 0.000 1.040 242 V CB -0.584 31.139 31.823 -0.167 0.000 0.671 242 V HN 0.247 nan 8.190 nan 0.000 0.455 243 Q N -0.068 119.664 119.800 -0.113 0.000 2.096 243 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 243 Q C 2.060 178.019 176.000 -0.068 0.000 0.982 243 Q CA 1.897 57.641 55.803 -0.099 0.000 0.850 243 Q CB -0.249 28.438 28.738 -0.085 0.000 0.901 243 Q HN 0.661 nan 8.270 nan 0.000 0.422 244 D N 0.947 121.314 120.400 -0.055 0.000 2.078 244 D HA -0.155 4.484 4.640 -0.002 0.000 0.193 244 D C 1.436 177.713 176.300 -0.038 0.000 0.990 244 D CA 1.134 55.109 54.000 -0.042 0.000 0.827 244 D CB -0.252 40.527 40.800 -0.035 0.000 0.975 244 D HN 0.337 nan 8.370 nan 0.000 0.451 245 E N 0.471 120.649 120.200 -0.037 0.000 2.492 245 E HA -0.155 4.194 4.350 -0.002 0.000 0.204 245 E C 1.430 178.013 176.600 -0.029 0.000 1.073 245 E CA 0.589 56.971 56.400 -0.029 0.000 0.887 245 E CB 0.108 29.792 29.700 -0.027 0.000 0.813 245 E HN 0.291 nan 8.360 nan 0.000 0.562 246 E N 0.032 120.210 120.200 -0.036 0.000 2.413 246 E HA 0.033 4.382 4.350 -0.002 0.000 0.203 246 E C 1.346 177.927 176.600 -0.032 0.000 0.957 246 E CA 0.158 56.539 56.400 -0.032 0.000 0.950 246 E CB 0.250 29.925 29.700 -0.041 0.000 0.957 246 E HN 0.194 nan 8.360 nan 0.000 0.497 247 K N 1.183 121.561 120.400 -0.036 0.000 2.281 247 K HA -0.054 4.266 4.320 -0.002 0.000 0.203 247 K C 1.308 177.886 176.600 -0.037 0.000 1.046 247 K CA 0.817 57.082 56.287 -0.037 0.000 0.938 247 K CB 0.034 32.513 32.500 -0.035 0.000 0.737 247 K HN 0.024 nan 8.250 nan 0.000 0.458 248 N N 0.651 119.331 118.700 -0.033 0.000 2.422 248 N HA -0.028 4.711 4.740 -0.002 0.000 0.181 248 N C -0.013 175.474 175.510 -0.037 0.000 1.080 248 N CA 0.497 53.527 53.050 -0.034 0.000 0.893 248 N CB 0.308 38.779 38.487 -0.026 0.000 0.973 248 N HN 0.010 nan 8.380 nan 0.000 0.456 249 K N 1.659 122.040 120.400 -0.031 0.000 2.276 249 K HA 0.068 4.388 4.320 -0.002 0.000 0.283 249 K C 1.101 177.664 176.600 -0.062 0.000 1.044 249 K CA -0.037 56.236 56.287 -0.023 0.000 0.944 249 K CB 1.948 34.451 32.500 0.006 0.000 1.012 249 K HN 0.063 nan 8.250 nan 0.000 0.472 250 K N 2.108 122.435 120.400 -0.122 0.000 2.167 250 K HA 0.018 4.337 4.320 -0.002 0.000 0.203 250 K C -0.250 176.111 176.600 -0.398 0.000 1.052 250 K CA 0.942 57.045 56.287 -0.306 0.000 0.956 250 K CB 0.244 32.462 32.500 -0.470 0.000 0.735 250 K HN 0.275 nan 8.250 nan 0.000 0.451 251 F N 0.611 120.555 119.950 -0.010 0.000 2.443 251 F HA 0.385 4.911 4.527 -0.002 0.000 0.335 251 F C 1.056 176.860 175.800 0.006 0.000 1.104 251 F CA -0.925 57.074 58.000 -0.003 0.000 1.013 251 F CB 1.315 40.306 39.000 -0.014 0.000 1.136 251 F HN -0.016 nan 8.300 nan 0.000 0.470 252 G N 2.412 111.348 108.800 0.228 0.000 2.712 252 G HA2 0.192 4.151 3.960 -0.002 0.000 0.258 252 G HA3 0.192 4.151 3.960 -0.002 0.000 0.258 252 G C 0.850 175.853 174.900 0.171 0.000 1.241 252 G CA -0.407 44.790 45.100 0.161 0.000 0.923 252 G HN 0.727 nan 8.290 nan 0.000 0.548 253 L N -0.183 121.155 121.223 0.191 0.000 2.102 253 L HA 0.164 4.504 4.340 -0.002 0.000 0.202 253 L C 1.712 178.785 176.870 0.338 0.000 1.076 253 L CA 1.311 56.318 54.840 0.278 0.000 0.761 253 L CB -0.387 41.881 42.059 0.349 0.000 0.921 253 L HN 0.674 nan 8.230 nan 0.000 0.444 254 S N -3.176 112.665 115.700 0.234 0.000 2.880 254 S HA 0.338 4.807 4.470 -0.002 0.000 0.308 254 S C 0.551 175.047 174.600 -0.174 0.000 1.195 254 S CA -0.597 57.644 58.200 0.067 0.000 0.866 254 S CB 1.429 64.689 63.200 0.100 0.000 1.254 254 S HN -0.222 nan 8.310 nan 0.000 0.571 255 V N 1.328 120.939 119.914 -0.504 0.000 2.244 255 V HA 0.061 4.180 4.120 -0.002 0.000 0.244 255 V C 2.745 178.327 176.094 -0.854 0.000 1.042 255 V CA 2.483 64.400 62.300 -0.638 0.000 1.006 255 V CB -1.520 29.919 31.823 -0.638 0.000 0.641 255 V HN 1.039 nan 8.190 nan 0.000 0.446 256 G N -1.371 106.352 108.800 -1.794 0.000 2.443 256 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 256 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 256 G C 0.801 175.563 174.900 -0.230 0.000 1.131 256 G CA 0.381 44.880 45.100 -1.002 0.000 0.775 256 G HN 0.692 nan 8.290 nan 0.000 0.547 257 H N -0.006 119.004 119.070 -0.101 0.000 2.452 257 H HA 0.172 4.727 4.556 -0.002 0.000 0.240 257 H C 1.201 176.555 175.328 0.044 0.000 1.498 257 H CA -0.558 55.519 56.048 0.048 0.000 1.142 257 H CB 0.173 30.025 29.762 0.150 0.000 1.599 257 H HN 0.472 nan 8.280 nan 0.000 0.527 258 H N 0.495 119.581 119.070 0.027 0.000 2.548 258 H HA -0.004 4.551 4.556 -0.001 0.000 0.268 258 H C 1.182 176.536 175.328 0.043 0.000 0.975 258 H CA 0.090 56.150 56.048 0.019 0.000 1.195 258 H CB 0.097 29.843 29.762 -0.026 0.000 1.397 258 H HN 0.468 nan 8.280 nan 0.000 0.572 259 L N 0.057 121.091 121.223 -0.314 0.000 4.312 259 L HA -0.320 4.019 4.340 -0.002 0.000 0.427 259 L C 1.445 178.172 176.870 -0.238 0.000 1.149 259 L CA 0.929 55.627 54.840 -0.237 0.000 0.978 259 L CB -1.640 40.369 42.059 -0.083 0.000 1.963 259 L HN 0.737 nan 8.230 nan 0.000 0.970 260 G N -1.542 107.049 108.800 -0.348 0.000 2.194 260 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.236 260 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.236 260 G C 0.391 175.335 174.900 0.072 0.000 0.987 260 G CA 0.526 45.594 45.100 -0.053 0.000 0.635 260 G HN 0.430 nan 8.290 nan 0.000 0.520 261 K N 0.314 120.757 120.400 0.071 0.000 2.720 261 K HA 0.688 5.007 4.320 -0.002 0.000 0.281 261 K C 0.415 177.083 176.600 0.113 0.000 1.019 261 K CA -0.258 56.064 56.287 0.059 0.000 1.088 261 K CB 0.403 32.914 32.500 0.017 0.000 1.449 261 K HN 0.073 nan 8.250 nan 0.000 0.542 262 S N 0.844 116.593 115.700 0.083 0.000 2.489 262 S HA 0.264 4.733 4.470 -0.002 0.000 0.277 262 S C 0.139 174.900 174.600 0.267 0.000 1.230 262 S CA -0.575 57.713 58.200 0.148 0.000 1.053 262 S CB -0.028 63.252 63.200 0.134 0.000 0.955 262 S HN 0.251 nan 8.310 nan 0.000 0.488 263 I N 4.757 125.428 120.570 0.168 0.000 2.692 263 I HA 0.130 4.299 4.170 -0.002 0.000 0.284 263 I C -1.990 174.183 176.117 0.093 0.000 1.159 263 I CA -1.832 59.537 61.300 0.114 0.000 1.423 263 I CB 0.098 38.099 38.000 0.001 0.000 1.380 263 I HN 0.329 nan 8.210 nan 0.000 0.580 264 P HA 0.039 nan 4.420 nan 0.000 0.268 264 P C -0.516 176.687 177.300 -0.162 0.000 1.205 264 P CA -0.130 62.837 63.100 -0.221 0.000 0.771 264 P CB 0.295 31.887 31.700 -0.179 0.000 0.858 265 T N 2.990 117.410 114.554 -0.222 0.000 2.934 265 T HA -0.038 4.311 4.350 -0.002 0.000 0.306 265 T C 0.300 174.953 174.700 -0.078 0.000 1.042 265 T CA 0.319 62.349 62.100 -0.118 0.000 1.145 265 T CB -0.463 68.333 68.868 -0.119 0.000 0.982 265 T HN 0.529 nan 8.240 nan 0.000 0.544 266 D N 2.090 122.471 120.400 -0.032 0.000 2.720 266 D HA -0.219 4.420 4.640 -0.002 0.000 0.229 266 D C 1.226 177.520 176.300 -0.009 0.000 1.198 266 D CA 0.516 54.514 54.000 -0.004 0.000 0.639 266 D CB -0.823 39.978 40.800 0.002 0.000 1.003 266 D HN 0.774 nan 8.370 nan 0.000 0.411 267 N N -0.061 118.631 118.700 -0.013 0.000 2.104 267 N HA -0.211 4.528 4.740 -0.002 0.000 0.190 267 N C 1.192 176.692 175.510 -0.016 0.000 1.024 267 N CA 0.724 53.765 53.050 -0.015 0.000 0.853 267 N CB 0.182 38.663 38.487 -0.009 0.000 1.008 267 N HN 0.175 nan 8.380 nan 0.000 0.424 268 Q N -0.076 119.748 119.800 0.040 0.000 2.360 268 Q HA 0.180 4.519 4.340 -0.002 0.000 0.202 268 Q C 1.349 177.391 176.000 0.071 0.000 0.915 268 Q CA 0.123 55.973 55.803 0.078 0.000 0.943 268 Q CB 0.711 29.566 28.738 0.195 0.000 1.064 268 Q HN 0.608 nan 8.270 nan 0.000 0.511 269 I N -0.843 119.758 120.570 0.051 0.000 3.565 269 I HA 0.056 4.225 4.170 -0.002 0.000 0.287 269 I C 0.271 176.409 176.117 0.036 0.000 1.193 269 I CA 0.281 61.613 61.300 0.053 0.000 1.402 269 I CB 0.520 38.558 38.000 0.064 0.000 1.284 269 I HN -0.193 nan 8.210 nan 0.000 0.454 270 K N 2.086 122.497 120.400 0.019 0.000 2.270 270 K HA 0.644 4.963 4.320 -0.002 0.000 0.255 270 K C -0.537 176.064 176.600 0.001 0.000 0.936 270 K CA -0.381 55.913 56.287 0.011 0.000 0.809 270 K CB 2.438 34.938 32.500 0.001 0.000 1.131 270 K HN 0.006 nan 8.250 nan 0.000 0.427 271 A N 2.870 125.696 122.820 0.011 0.000 2.267 271 A HA 0.374 4.693 4.320 -0.002 0.000 0.271 271 A C 0.055 177.641 177.584 0.002 0.000 1.131 271 A CA -0.317 51.729 52.037 0.015 0.000 0.818 271 A CB 0.315 19.331 19.000 0.027 0.000 1.118 271 A HN 0.645 nan 8.150 nan 0.000 0.501 272 R N 0.512 121.016 120.500 0.007 0.000 2.438 272 R HA 0.170 4.509 4.340 -0.002 0.000 0.287 272 R C 0.522 176.812 176.300 -0.016 0.000 1.077 272 R CA -0.504 55.584 56.100 -0.021 0.000 1.034 272 R CB 0.714 30.995 30.300 -0.033 0.000 0.993 272 R HN 0.719 nan 8.270 nan 0.000 0.459 273 K N 0.000 120.382 120.400 -0.029 0.000 2.780 273 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 273 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 273 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543