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 1dxq_1_C DATA FIRST_RESID 1 DATA SEQUENCE AARRALIVLA HSEKTSFNYA MKEAAVEALK KRGWEVLESD LYAMNFNPII DATA SEQUENCE SRNDITGELK DSKNFQYPSE SSLAYKEGRL SPDIVAEHKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVL VAGFAYTYAA MYDNGPFQNK KTLLSITTGG DATA SEQUENCE SGSMYSLQGV HGDMNVILWP IQSGILRFCG FQVLEPQLVY SIGHTPPDAR DATA SEQUENCE MQILEGWKKR LETVWEETPL YFAPSSLFDL NFQAGFLLMK EVQEEQKKNK DATA SEQUENCE FGLSVGHHLG KSIPADNQIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.153 177.584 -0.718 0.000 1.274 1 A CA 0.000 51.875 52.037 -0.271 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 A N 0.371 122.753 122.820 -0.732 0.000 2.310 2 A HA 0.841 5.097 4.320 -0.106 0.000 0.299 2 A C 0.677 177.535 177.584 -1.210 0.000 1.147 2 A CA -0.134 51.118 52.037 -1.308 0.000 0.818 2 A CB 0.749 19.018 19.000 -1.218 0.000 1.096 2 A HN 0.362 nan 8.150 nan 0.000 0.495 3 R N 0.305 119.884 120.500 -1.535 0.000 2.939 3 R HA 0.271 4.547 4.340 -0.106 0.000 0.092 3 R C -0.549 175.518 176.300 -0.387 0.000 0.560 3 R CA -0.235 55.407 56.100 -0.762 0.000 0.371 3 R CB -0.139 29.861 30.300 -0.500 0.000 0.313 3 R HN 0.803 nan 8.270 nan 0.000 0.321 4 R N 0.331 120.745 120.500 -0.143 0.000 2.428 4 R HA 0.744 5.020 4.340 -0.106 0.000 0.294 4 R C -0.663 175.810 176.300 0.288 0.000 1.000 4 R CA -0.298 55.860 56.100 0.098 0.000 0.960 4 R CB 1.664 31.989 30.300 0.043 0.000 1.076 4 R HN 0.490 nan 8.270 nan 0.000 0.475 5 A N 2.542 125.525 122.820 0.271 0.000 2.449 5 A HA 0.541 4.797 4.320 -0.106 0.000 0.302 5 A C -1.721 175.875 177.584 0.020 0.000 1.048 5 A CA -0.682 51.446 52.037 0.152 0.000 0.708 5 A CB 1.518 20.510 19.000 -0.013 0.000 1.274 5 A HN 0.515 nan 8.150 nan 0.000 0.410 6 L N 2.630 123.832 121.223 -0.036 0.000 2.322 6 L HA 0.768 5.044 4.340 -0.106 0.000 0.281 6 L C -1.090 175.651 176.870 -0.215 0.000 1.014 6 L CA -0.356 54.426 54.840 -0.097 0.000 0.815 6 L CB 0.975 42.992 42.059 -0.070 0.000 1.247 6 L HN 0.566 nan 8.230 nan 0.000 0.421 7 I N 5.936 126.379 120.570 -0.213 0.000 2.410 7 I HA 0.373 4.479 4.170 -0.106 0.000 0.286 7 I C -0.872 175.071 176.117 -0.290 0.000 1.009 7 I CA -0.848 60.300 61.300 -0.254 0.000 1.111 7 I CB 1.829 39.722 38.000 -0.178 0.000 1.262 7 I HN 0.259 nan 8.210 nan 0.000 0.443 8 V N 7.095 126.755 119.914 -0.423 0.000 2.370 8 V HA 0.377 4.434 4.120 -0.106 0.000 0.279 8 V C -0.266 175.701 176.094 -0.213 0.000 1.029 8 V CA -0.584 61.457 62.300 -0.431 0.000 0.870 8 V CB 1.866 33.228 31.823 -0.767 0.000 0.984 8 V HN 0.429 nan 8.190 nan 0.000 0.451 9 L N 4.900 126.046 121.223 -0.128 0.000 2.329 9 L HA 0.877 5.153 4.340 -0.106 0.000 0.279 9 L C 0.202 177.120 176.870 0.081 0.000 1.014 9 L CA -0.178 54.669 54.840 0.012 0.000 0.814 9 L CB 1.733 43.817 42.059 0.042 0.000 1.257 9 L HN 0.684 nan 8.230 nan 0.000 0.424 10 A N 4.508 127.432 122.820 0.172 0.000 2.938 10 A HA 0.575 4.831 4.320 -0.106 0.000 0.344 10 A C -1.048 176.695 177.584 0.265 0.000 1.142 10 A CA -0.280 51.907 52.037 0.251 0.000 0.841 10 A CB -0.444 18.649 19.000 0.155 0.000 1.083 10 A HN 0.740 nan 8.150 nan 0.000 0.479 11 H N 0.790 119.910 119.070 0.084 0.000 3.087 11 H HA 0.219 4.710 4.556 -0.107 0.000 0.348 11 H C 0.722 175.790 175.328 -0.434 0.000 1.092 11 H CA 0.221 56.140 56.048 -0.214 0.000 1.285 11 H CB 2.202 31.938 29.762 -0.045 0.000 1.875 11 H HN 0.443 nan 8.280 nan 0.000 0.512 12 S N 2.672 117.883 115.700 -0.815 0.000 2.406 12 S HA -0.005 4.401 4.470 -0.106 0.000 0.228 12 S C 0.340 174.905 174.600 -0.058 0.000 1.020 12 S CA 0.342 58.219 58.200 -0.537 0.000 0.965 12 S CB 0.306 63.112 63.200 -0.657 0.000 0.798 12 S HN 0.467 nan 8.310 nan 0.000 0.488 13 E N 1.383 121.704 120.200 0.203 0.000 2.216 13 E HA 0.352 4.638 4.350 -0.106 0.000 0.279 13 E C 0.083 176.555 176.600 -0.214 0.000 0.997 13 E CA -0.373 56.036 56.400 0.014 0.000 0.817 13 E CB 1.601 31.351 29.700 0.084 0.000 1.096 13 E HN 0.345 nan 8.360 nan 0.000 0.393 14 K N 0.968 121.145 120.400 -0.371 0.000 2.459 14 K HA -0.030 4.226 4.320 -0.106 0.000 0.193 14 K C 1.010 177.366 176.600 -0.407 0.000 1.030 14 K CA 0.807 56.617 56.287 -0.796 0.000 1.026 14 K CB 0.249 32.298 32.500 -0.752 0.000 0.809 14 K HN 0.487 nan 8.250 nan 0.000 0.504 15 T N -1.687 112.743 114.554 -0.207 0.000 3.122 15 T HA 0.103 4.389 4.350 -0.106 0.000 0.250 15 T C 0.514 175.175 174.700 -0.065 0.000 1.067 15 T CA -0.317 61.728 62.100 -0.091 0.000 0.966 15 T CB 0.004 68.839 68.868 -0.055 0.000 1.002 15 T HN 0.101 nan 8.240 nan 0.000 0.542 16 S N 0.140 115.747 115.700 -0.155 0.000 2.652 16 S HA 0.506 4.913 4.470 -0.106 0.000 0.270 16 S C 0.549 175.118 174.600 -0.051 0.000 1.243 16 S CA -0.884 57.201 58.200 -0.191 0.000 0.999 16 S CB 0.674 63.414 63.200 -0.766 0.000 0.973 16 S HN 0.109 nan 8.310 nan 0.000 0.544 17 F N 1.592 121.456 119.950 -0.144 0.000 2.234 17 F HA -0.007 4.455 4.527 -0.108 0.000 0.299 17 F C 2.116 177.844 175.800 -0.120 0.000 1.087 17 F CA 1.271 59.210 58.000 -0.102 0.000 1.340 17 F CB -0.458 38.483 39.000 -0.098 0.000 1.031 17 F HN 0.614 nan 8.300 nan 0.000 0.500 18 N N -0.756 117.905 118.700 -0.064 0.000 2.223 18 N HA -0.251 4.425 4.740 -0.106 0.000 0.185 18 N C 1.760 177.186 175.510 -0.139 0.000 1.016 18 N CA 1.247 54.226 53.050 -0.118 0.000 0.863 18 N CB -0.494 37.972 38.487 -0.035 0.000 0.983 18 N HN 0.396 nan 8.380 nan 0.000 0.429 19 Y N 1.470 121.606 120.300 -0.274 0.000 2.286 19 Y HA 0.019 4.505 4.550 -0.107 0.000 0.293 19 Y C 2.274 178.062 175.900 -0.187 0.000 1.124 19 Y CA 1.025 59.007 58.100 -0.197 0.000 1.178 19 Y CB -0.335 38.011 38.460 -0.190 0.000 1.010 19 Y HN 0.027 nan 8.280 nan 0.000 0.536 20 A N 0.417 123.130 122.820 -0.178 0.000 1.841 20 A HA -0.236 4.020 4.320 -0.106 0.000 0.216 20 A C 2.215 179.594 177.584 -0.342 0.000 1.199 20 A CA 2.131 53.998 52.037 -0.284 0.000 0.621 20 A CB -0.863 17.880 19.000 -0.429 0.000 0.835 20 A HN 0.423 nan 8.150 nan 0.000 0.445 21 M N -0.341 118.984 119.600 -0.459 0.000 2.192 21 M HA -0.181 4.235 4.480 -0.106 0.000 0.259 21 M C 2.071 178.370 176.300 -0.001 0.000 1.071 21 M CA 1.773 56.920 55.300 -0.254 0.000 1.082 21 M CB -1.012 31.345 32.600 -0.405 0.000 1.373 21 M HN 0.483 nan 8.290 nan 0.000 0.408 22 K N 0.548 120.841 120.400 -0.179 0.000 2.007 22 K HA -0.130 4.126 4.320 -0.106 0.000 0.206 22 K C 1.690 178.139 176.600 -0.253 0.000 1.047 22 K CA 1.164 57.330 56.287 -0.202 0.000 0.937 22 K CB -0.046 32.246 32.500 -0.346 0.000 0.718 22 K HN 0.233 nan 8.250 nan 0.000 0.438 23 E N 0.835 120.819 120.200 -0.360 0.000 2.110 23 E HA -0.154 4.132 4.350 -0.106 0.000 0.193 23 E C 1.990 178.468 176.600 -0.203 0.000 0.988 23 E CA 1.091 57.320 56.400 -0.285 0.000 0.804 23 E CB -0.360 29.179 29.700 -0.268 0.000 0.745 23 E HN 0.381 nan 8.360 nan 0.000 0.458 24 A N 1.946 124.666 122.820 -0.168 0.000 1.859 24 A HA -0.209 4.047 4.320 -0.106 0.000 0.217 24 A C 2.506 179.907 177.584 -0.305 0.000 1.198 24 A CA 2.766 54.705 52.037 -0.163 0.000 0.629 24 A CB -0.988 17.994 19.000 -0.031 0.000 0.830 24 A HN 0.298 nan 8.150 nan 0.000 0.446 25 A N -0.755 121.835 122.820 -0.383 0.000 1.873 25 A HA -0.100 4.156 4.320 -0.106 0.000 0.218 25 A C 2.275 179.612 177.584 -0.412 0.000 1.193 25 A CA 2.250 53.924 52.037 -0.606 0.000 0.629 25 A CB -1.307 17.433 19.000 -0.433 0.000 0.826 25 A HN 0.533 nan 8.150 nan 0.000 0.447 26 V N 0.346 120.092 119.914 -0.281 0.000 2.231 26 V HA -0.367 3.689 4.120 -0.106 0.000 0.250 26 V C 2.645 178.624 176.094 -0.191 0.000 1.058 26 V CA 2.678 64.848 62.300 -0.216 0.000 1.022 26 V CB -0.884 30.834 31.823 -0.175 0.000 0.640 26 V HN 0.854 nan 8.190 nan 0.000 0.445 27 E N 0.218 120.310 120.200 -0.180 0.000 2.070 27 E HA -0.280 4.006 4.350 -0.106 0.000 0.197 27 E C 2.165 178.672 176.600 -0.155 0.000 1.004 27 E CA 1.752 58.067 56.400 -0.142 0.000 0.805 27 E CB -0.296 29.327 29.700 -0.128 0.000 0.744 27 E HN 0.555 nan 8.360 nan 0.000 0.451 28 A N 1.259 123.942 122.820 -0.228 0.000 1.845 28 A HA -0.171 4.085 4.320 -0.106 0.000 0.215 28 A C 2.201 179.652 177.584 -0.222 0.000 1.195 28 A CA 1.472 53.363 52.037 -0.244 0.000 0.616 28 A CB -0.762 18.014 19.000 -0.374 0.000 0.832 28 A HN 0.344 nan 8.150 nan 0.000 0.443 29 L N -0.014 121.014 121.223 -0.324 0.000 2.043 29 L HA -0.200 4.076 4.340 -0.106 0.000 0.212 29 L C 2.350 179.215 176.870 -0.008 0.000 1.075 29 L CA 2.142 56.778 54.840 -0.339 0.000 0.752 29 L CB -1.364 40.369 42.059 -0.543 0.000 0.891 29 L HN 0.443 nan 8.230 nan 0.000 0.432 30 K N -0.322 120.057 120.400 -0.034 0.000 2.063 30 K HA -0.206 4.050 4.320 -0.106 0.000 0.208 30 K C 2.091 178.709 176.600 0.030 0.000 1.048 30 K CA 1.386 57.686 56.287 0.022 0.000 0.928 30 K CB -0.097 32.391 32.500 -0.021 0.000 0.713 30 K HN 0.289 nan 8.250 nan 0.000 0.442 31 K N 0.328 120.726 120.400 -0.003 0.000 2.103 31 K HA -0.088 4.168 4.320 -0.106 0.000 0.207 31 K C 1.512 178.133 176.600 0.035 0.000 1.048 31 K CA 0.955 57.243 56.287 0.001 0.000 0.930 31 K CB 0.063 32.549 32.500 -0.023 0.000 0.716 31 K HN 0.016 nan 8.250 nan 0.000 0.444 32 R N 0.082 120.635 120.500 0.088 0.000 2.346 32 R HA 0.048 4.325 4.340 -0.106 0.000 0.225 32 R C 0.798 177.187 176.300 0.148 0.000 0.987 32 R CA 0.623 56.813 56.100 0.149 0.000 1.106 32 R CB -0.306 30.145 30.300 0.253 0.000 1.090 32 R HN 0.461 nan 8.270 nan 0.000 0.502 33 G N 0.522 109.377 108.800 0.092 0.000 2.153 33 G HA2 -0.267 3.629 3.960 -0.106 0.000 0.252 33 G HA3 -0.267 3.629 3.960 -0.106 0.000 0.252 33 G C -0.140 174.755 174.900 -0.007 0.000 0.994 33 G CA 0.265 45.374 45.100 0.014 0.000 0.698 33 G HN 0.327 nan 8.290 nan 0.000 0.521 34 W N -0.206 121.038 121.300 -0.094 0.000 1.966 34 W HA 0.606 5.202 4.660 -0.106 0.000 0.367 34 W C 0.944 177.408 176.519 -0.090 0.000 1.451 34 W CA -0.097 57.184 57.345 -0.106 0.000 1.538 34 W CB 0.516 29.905 29.460 -0.117 0.000 1.251 34 W HN 0.117 nan 8.180 nan 0.000 0.671 35 E N 0.732 121.051 120.200 0.198 0.000 2.235 35 E HA 0.348 4.634 4.350 -0.106 0.000 0.252 35 E C -1.591 175.075 176.600 0.110 0.000 0.886 35 E CA -0.370 56.085 56.400 0.091 0.000 0.767 35 E CB 1.086 30.801 29.700 0.025 0.000 1.205 35 E HN 0.115 nan 8.360 nan 0.000 0.421 36 V N 5.601 125.551 119.914 0.061 0.000 2.465 36 V HA 0.365 4.421 4.120 -0.106 0.000 0.279 36 V C 0.183 176.277 176.094 0.000 0.000 1.045 36 V CA -0.472 61.837 62.300 0.015 0.000 0.938 36 V CB 1.122 32.920 31.823 -0.042 0.000 0.986 36 V HN 0.611 nan 8.190 nan 0.000 0.467 37 L N 4.907 126.127 121.223 -0.006 0.000 2.334 37 L HA 0.663 4.940 4.340 -0.106 0.000 0.276 37 L C -0.165 176.683 176.870 -0.037 0.000 1.014 37 L CA -0.441 54.397 54.840 -0.004 0.000 0.815 37 L CB 1.965 44.036 42.059 0.021 0.000 1.268 37 L HN 0.686 nan 8.230 nan 0.000 0.428 38 E N 1.457 121.638 120.200 -0.031 0.000 2.288 38 E HA 0.475 4.761 4.350 -0.106 0.000 0.268 38 E C -1.213 175.359 176.600 -0.046 0.000 0.885 38 E CA -0.769 55.596 56.400 -0.058 0.000 0.767 38 E CB 2.308 31.975 29.700 -0.054 0.000 1.220 38 E HN 0.307 nan 8.360 nan 0.000 0.427 39 S N 1.624 117.266 115.700 -0.097 0.000 2.112 39 S HA 0.065 4.471 4.470 -0.106 0.000 0.151 39 S C -0.919 173.613 174.600 -0.113 0.000 1.723 39 S CA -0.616 57.521 58.200 -0.105 0.000 1.263 39 S CB 0.126 63.214 63.200 -0.186 0.000 1.194 39 S HN 0.456 nan 8.310 nan 0.000 0.419 40 D N 2.974 123.363 120.400 -0.017 0.000 2.398 40 D HA 0.110 4.686 4.640 -0.106 0.000 0.250 40 D C 1.292 177.634 176.300 0.071 0.000 1.287 40 D CA -0.139 53.890 54.000 0.049 0.000 0.992 40 D CB 0.189 41.061 40.800 0.121 0.000 1.071 40 D HN 0.378 nan 8.370 nan 0.000 0.514 41 L N 3.237 124.473 121.223 0.023 0.000 2.013 41 L HA -0.273 4.004 4.340 -0.106 0.000 0.212 41 L C 1.793 178.740 176.870 0.129 0.000 1.073 41 L CA 1.222 56.089 54.840 0.045 0.000 0.753 41 L CB -0.620 41.409 42.059 -0.050 0.000 0.890 41 L HN 0.454 nan 8.230 nan 0.000 0.432 42 Y N -0.020 120.331 120.300 0.085 0.000 2.181 42 Y HA -0.232 4.253 4.550 -0.107 0.000 0.288 42 Y C 2.634 178.583 175.900 0.083 0.000 1.146 42 Y CA 1.296 59.447 58.100 0.086 0.000 1.164 42 Y CB -0.569 37.934 38.460 0.072 0.000 0.982 42 Y HN 0.140 nan 8.280 nan 0.000 0.515 43 A N 0.118 123.080 122.820 0.236 0.000 1.835 43 A HA -0.255 4.001 4.320 -0.106 0.000 0.215 43 A C 2.155 179.815 177.584 0.127 0.000 1.199 43 A CA 2.110 54.241 52.037 0.156 0.000 0.615 43 A CB -0.958 18.125 19.000 0.138 0.000 0.838 43 A HN 0.443 nan 8.150 nan 0.000 0.444 44 M N -0.884 118.795 119.600 0.131 0.000 2.521 44 M HA -0.113 4.303 4.480 -0.106 0.000 0.260 44 M C 0.511 176.893 176.300 0.136 0.000 1.068 44 M CA 1.219 56.600 55.300 0.136 0.000 1.060 44 M CB -0.768 31.936 32.600 0.172 0.000 1.398 44 M HN 0.593 nan 8.290 nan 0.000 0.473 45 N N -0.195 118.577 118.700 0.120 0.000 2.725 45 N HA -0.207 4.470 4.740 -0.106 0.000 0.249 45 N C -0.349 175.206 175.510 0.075 0.000 1.103 45 N CA -0.365 52.726 53.050 0.068 0.000 0.707 45 N CB -0.834 37.680 38.487 0.046 0.000 1.043 45 N HN 0.274 nan 8.380 nan 0.000 0.553 46 F N 1.916 121.855 119.950 -0.018 0.000 2.629 46 F HA 0.029 4.492 4.527 -0.106 0.000 0.369 46 F C 0.821 176.607 175.800 -0.024 0.000 1.125 46 F CA 0.109 58.113 58.000 0.006 0.000 1.330 46 F CB 0.341 39.370 39.000 0.047 0.000 1.071 46 F HN 0.117 nan 8.300 nan 0.000 0.595 47 N N 7.202 125.334 118.700 -0.946 0.000 2.414 47 N HA 0.303 4.979 4.740 -0.106 0.000 0.256 47 N C -2.072 172.986 175.510 -0.753 0.000 1.029 47 N CA -2.196 50.455 53.050 -0.665 0.000 0.948 47 N CB 1.245 39.442 38.487 -0.483 0.000 1.102 47 N HN 0.301 nan 8.380 nan 0.000 0.496 48 P HA 0.040 nan 4.420 nan 0.000 0.220 48 P C 0.281 177.545 177.300 -0.060 0.000 1.154 48 P CA 0.594 63.662 63.100 -0.053 0.000 0.830 48 P CB 0.622 32.320 31.700 -0.004 0.000 0.803 49 I N 1.195 121.704 120.570 -0.101 0.000 2.588 49 I HA 0.095 4.201 4.170 -0.106 0.000 0.283 49 I C 1.038 177.092 176.117 -0.106 0.000 1.119 49 I CA -0.406 60.843 61.300 -0.086 0.000 1.419 49 I CB 0.709 38.664 38.000 -0.074 0.000 1.394 49 I HN -0.123 nan 8.210 nan 0.000 0.562 50 I N 6.407 126.900 120.570 -0.127 0.000 2.353 50 I HA 0.277 4.383 4.170 -0.106 0.000 0.293 50 I C 0.097 176.118 176.117 -0.161 0.000 0.992 50 I CA 0.445 61.615 61.300 -0.217 0.000 1.268 50 I CB 0.769 38.517 38.000 -0.419 0.000 1.387 50 I HN 0.823 nan 8.210 nan 0.000 0.478 51 S N 6.053 121.734 115.700 -0.031 0.000 2.661 51 S HA 0.368 4.774 4.470 -0.106 0.000 0.268 51 S C 0.161 174.913 174.600 0.252 0.000 1.162 51 S CA -1.098 57.160 58.200 0.098 0.000 0.817 51 S CB 1.236 64.443 63.200 0.012 0.000 1.141 51 S HN 0.708 nan 8.310 nan 0.000 0.477 52 R N 0.268 120.811 120.500 0.072 0.000 2.362 52 R HA 0.120 4.396 4.340 -0.106 0.000 0.204 52 R C -0.260 176.018 176.300 -0.038 0.000 1.088 52 R CA 0.693 56.734 56.100 -0.099 0.000 1.121 52 R CB -1.182 28.672 30.300 -0.742 0.000 0.954 52 R HN 0.541 nan 8.270 nan 0.000 0.478 53 N N 0.673 119.389 118.700 0.026 0.000 2.325 53 N HA -0.025 4.651 4.740 -0.106 0.000 0.182 53 N C 0.326 175.859 175.510 0.038 0.000 1.088 53 N CA 0.269 53.320 53.050 0.003 0.000 0.879 53 N CB 0.331 38.807 38.487 -0.019 0.000 0.983 53 N HN 0.182 nan 8.380 nan 0.000 0.471 54 D N 0.152 120.620 120.400 0.113 0.000 2.378 54 D HA -0.008 4.569 4.640 -0.106 0.000 0.222 54 D C -0.085 176.264 176.300 0.082 0.000 0.980 54 D CA 0.720 54.794 54.000 0.123 0.000 0.907 54 D CB 0.315 41.277 40.800 0.270 0.000 0.899 54 D HN 0.219 nan 8.370 nan 0.000 0.527 55 I N 0.148 120.756 120.570 0.064 0.000 2.493 55 I HA 0.157 4.263 4.170 -0.106 0.000 0.298 55 I C 0.395 176.518 176.117 0.009 0.000 0.998 55 I CA -0.463 60.856 61.300 0.032 0.000 1.137 55 I CB 2.110 40.134 38.000 0.039 0.000 1.310 55 I HN -0.370 nan 8.210 nan 0.000 0.445 56 T N 3.396 117.951 114.554 0.002 0.000 2.925 56 T HA 0.748 5.034 4.350 -0.106 0.000 0.285 56 T C 0.253 174.947 174.700 -0.008 0.000 1.021 56 T CA 0.016 62.111 62.100 -0.007 0.000 1.042 56 T CB 1.498 70.360 68.868 -0.010 0.000 1.037 56 T HN 1.124 nan 8.240 nan 0.000 0.481 57 G N 2.548 111.341 108.800 -0.012 0.000 2.698 57 G HA2 -0.138 3.758 3.960 -0.106 0.000 0.233 57 G HA3 -0.138 3.758 3.960 -0.106 0.000 0.233 57 G C -0.721 174.174 174.900 -0.009 0.000 1.352 57 G CA -0.428 44.666 45.100 -0.011 0.000 0.879 57 G HN 0.959 nan 8.290 nan 0.000 0.567 58 E N 0.054 120.250 120.200 -0.007 0.000 2.493 58 E HA 0.280 4.566 4.350 -0.106 0.000 0.255 58 E C 1.141 177.746 176.600 0.008 0.000 0.999 58 E CA -0.635 55.763 56.400 -0.002 0.000 0.934 58 E CB 0.408 30.107 29.700 -0.002 0.000 0.940 58 E HN 0.454 nan 8.360 nan 0.000 0.473 59 L N 2.641 123.873 121.223 0.014 0.000 2.713 59 L HA -0.005 4.272 4.340 -0.106 0.000 0.245 59 L C 1.450 178.359 176.870 0.065 0.000 1.169 59 L CA 1.145 56.013 54.840 0.046 0.000 0.962 59 L CB -1.994 40.087 42.059 0.037 0.000 1.161 59 L HN 0.948 nan 8.230 nan 0.000 0.427 60 K N 0.467 120.888 120.400 0.035 0.000 10.248 60 K HA -0.331 3.925 4.320 -0.106 0.000 0.479 60 K C 0.351 176.975 176.600 0.039 0.000 0.461 60 K CA 2.362 58.666 56.287 0.030 0.000 1.712 60 K CB -0.943 31.572 32.500 0.026 0.000 0.800 60 K HN 0.305 nan 8.250 nan 0.000 1.182 61 D N 0.458 120.895 120.400 0.062 0.000 2.460 61 D HA 0.278 4.854 4.640 -0.106 0.000 0.268 61 D C -0.157 176.219 176.300 0.126 0.000 1.153 61 D CA 0.288 54.329 54.000 0.068 0.000 0.929 61 D CB 0.875 41.703 40.800 0.047 0.000 1.015 61 D HN 0.406 nan 8.370 nan 0.000 0.502 62 S N 1.634 117.393 115.700 0.099 0.000 2.803 62 S HA 0.101 4.507 4.470 -0.106 0.000 0.228 62 S C 1.321 175.971 174.600 0.083 0.000 0.953 62 S CA -0.200 58.058 58.200 0.097 0.000 0.983 62 S CB 0.380 63.588 63.200 0.014 0.000 0.784 62 S HN 0.138 nan 8.310 nan 0.000 0.498 63 K N 2.571 123.026 120.400 0.092 0.000 2.167 63 K HA 0.269 4.525 4.320 -0.106 0.000 0.214 63 K C 0.764 177.422 176.600 0.096 0.000 1.024 63 K CA 0.513 56.842 56.287 0.070 0.000 0.951 63 K CB -0.342 32.186 32.500 0.046 0.000 0.907 63 K HN 0.364 nan 8.250 nan 0.000 0.459 64 N N 0.985 119.739 118.700 0.090 0.000 3.324 64 N HA 0.068 4.744 4.740 -0.106 0.000 0.302 64 N C -1.210 174.367 175.510 0.112 0.000 1.360 64 N CA -0.368 52.732 53.050 0.083 0.000 1.190 64 N CB -0.533 37.977 38.487 0.038 0.000 1.462 64 N HN -0.009 nan 8.380 nan 0.000 0.532 65 F N 1.406 121.367 119.950 0.018 0.000 2.604 65 F HA 0.025 4.489 4.527 -0.106 0.000 0.393 65 F C 0.091 175.916 175.800 0.041 0.000 1.043 65 F CA 0.678 58.694 58.000 0.027 0.000 1.227 65 F CB 0.384 39.406 39.000 0.037 0.000 1.016 65 F HN 0.345 nan 8.300 nan 0.000 0.556 66 Q N 6.398 125.736 119.800 -0.769 0.000 2.294 66 Q HA 0.042 4.318 4.340 -0.106 0.000 0.264 66 Q C -0.104 175.418 176.000 -0.797 0.000 0.992 66 Q CA -0.627 54.822 55.803 -0.589 0.000 0.747 66 Q CB 1.484 30.066 28.738 -0.260 0.000 1.262 66 Q HN 0.901 nan 8.270 nan 0.000 0.452 67 Y N 4.816 124.653 120.300 -0.772 0.000 2.165 67 Y HA -0.167 4.319 4.550 -0.107 0.000 0.286 67 Y C -0.990 174.805 175.900 -0.176 0.000 1.155 67 Y CA 2.075 59.917 58.100 -0.430 0.000 1.164 67 Y CB -0.385 37.999 38.460 -0.127 0.000 0.978 67 Y HN 0.592 nan 8.280 nan 0.000 0.513 68 P HA -0.216 nan 4.420 nan 0.000 0.214 68 P C 1.933 179.178 177.300 -0.092 0.000 1.163 68 P CA 2.803 65.916 63.100 0.021 0.000 0.883 68 P CB -0.230 31.504 31.700 0.058 0.000 0.788 69 S N -0.680 114.939 115.700 -0.134 0.000 2.345 69 S HA -0.141 4.265 4.470 -0.106 0.000 0.219 69 S C 1.915 176.427 174.600 -0.147 0.000 1.031 69 S CA 0.949 59.075 58.200 -0.123 0.000 0.984 69 S CB -1.338 61.794 63.200 -0.114 0.000 0.874 69 S HN 0.031 nan 8.310 nan 0.000 0.451 70 E N 1.921 121.987 120.200 -0.222 0.000 2.171 70 E HA -0.120 4.166 4.350 -0.106 0.000 0.197 70 E C 2.515 179.008 176.600 -0.178 0.000 0.997 70 E CA 1.538 57.841 56.400 -0.161 0.000 0.810 70 E CB -0.461 29.166 29.700 -0.122 0.000 0.738 70 E HN 0.842 nan 8.360 nan 0.000 0.467 71 S N 0.352 115.856 115.700 -0.327 0.000 2.404 71 S HA -0.075 4.331 4.470 -0.106 0.000 0.223 71 S C 2.214 176.781 174.600 -0.055 0.000 1.040 71 S CA 0.985 59.018 58.200 -0.278 0.000 0.957 71 S CB -0.288 62.582 63.200 -0.550 0.000 0.826 71 S HN 0.240 nan 8.310 nan 0.000 0.491 72 S N 2.282 117.956 115.700 -0.043 0.000 2.419 72 S HA 0.057 4.463 4.470 -0.106 0.000 0.233 72 S C 1.870 176.522 174.600 0.087 0.000 1.016 72 S CA 0.769 58.991 58.200 0.037 0.000 0.974 72 S CB -0.738 62.448 63.200 -0.023 0.000 0.786 72 S HN 0.425 nan 8.310 nan 0.000 0.492 73 L N 1.626 122.860 121.223 0.018 0.000 2.095 73 L HA 0.233 4.509 4.340 -0.106 0.000 0.204 73 L C 2.664 179.544 176.870 0.017 0.000 1.080 73 L CA 1.905 56.751 54.840 0.011 0.000 0.759 73 L CB -1.670 40.379 42.059 -0.017 0.000 0.914 73 L HN 0.430 nan 8.230 nan 0.000 0.439 74 A N -0.976 121.855 122.820 0.017 0.000 2.019 74 A HA -0.285 3.971 4.320 -0.106 0.000 0.219 74 A C 2.112 179.721 177.584 0.042 0.000 1.164 74 A CA 1.416 53.463 52.037 0.017 0.000 0.644 74 A CB -0.871 18.135 19.000 0.011 0.000 0.805 74 A HN 0.607 nan 8.150 nan 0.000 0.449 75 Y N 1.110 121.399 120.300 -0.018 0.000 2.070 75 Y HA -0.219 4.268 4.550 -0.105 0.000 0.279 75 Y C 2.167 178.068 175.900 0.001 0.000 1.134 75 Y CA 2.311 60.413 58.100 0.004 0.000 1.113 75 Y CB -0.476 37.998 38.460 0.022 0.000 0.981 75 Y HN 0.296 nan 8.280 nan 0.000 0.487 76 K N 0.087 120.379 120.400 -0.180 0.000 2.103 76 K HA -0.190 4.066 4.320 -0.106 0.000 0.207 76 K C 1.631 178.122 176.600 -0.182 0.000 1.048 76 K CA 1.877 58.030 56.287 -0.222 0.000 0.930 76 K CB -0.240 32.230 32.500 -0.049 0.000 0.716 76 K HN 0.464 nan 8.250 nan 0.000 0.444 77 E N 0.096 120.228 120.200 -0.112 0.000 2.463 77 E HA 0.024 4.310 4.350 -0.106 0.000 0.191 77 E C 0.492 177.035 176.600 -0.094 0.000 1.083 77 E CA 0.027 56.377 56.400 -0.084 0.000 0.872 77 E CB 0.172 29.845 29.700 -0.046 0.000 0.966 77 E HN 0.469 nan 8.360 nan 0.000 0.491 78 G N 2.419 111.129 108.800 -0.151 0.000 2.296 78 G HA2 -0.366 3.530 3.960 -0.106 0.000 0.282 78 G HA3 -0.366 3.530 3.960 -0.106 0.000 0.282 78 G C 0.549 175.408 174.900 -0.067 0.000 1.014 78 G CA 0.417 45.440 45.100 -0.130 0.000 0.812 78 G HN 0.306 nan 8.290 nan 0.000 0.508 79 R N -0.796 119.677 120.500 -0.045 0.000 2.893 79 R HA 0.410 4.686 4.340 -0.106 0.000 0.317 79 R C 0.614 176.911 176.300 -0.005 0.000 1.239 79 R CA -0.327 55.760 56.100 -0.022 0.000 1.128 79 R CB 0.347 30.637 30.300 -0.017 0.000 1.377 79 R HN 0.370 nan 8.270 nan 0.000 0.583 80 L N 0.558 121.780 121.223 -0.001 0.000 2.334 80 L HA 0.209 4.485 4.340 -0.106 0.000 0.277 80 L C 0.721 177.582 176.870 -0.014 0.000 1.075 80 L CA -0.388 54.459 54.840 0.011 0.000 0.804 80 L CB 1.700 43.783 42.059 0.041 0.000 1.174 80 L HN 0.133 nan 8.230 nan 0.000 0.438 81 S N 4.107 119.803 115.700 -0.006 0.000 2.599 81 S HA -0.003 4.403 4.470 -0.106 0.000 0.303 81 S C -1.102 173.478 174.600 -0.033 0.000 1.267 81 S CA -0.931 57.261 58.200 -0.013 0.000 1.055 81 S CB 0.584 63.782 63.200 -0.002 0.000 0.790 81 S HN 0.491 nan 8.310 nan 0.000 0.500 82 P HA -0.178 nan 4.420 nan 0.000 0.216 82 P C 1.002 178.297 177.300 -0.008 0.000 1.150 82 P CA 1.485 64.574 63.100 -0.019 0.000 0.837 82 P CB -0.133 31.564 31.700 -0.005 0.000 0.786 83 D N 0.170 120.578 120.400 0.012 0.000 2.224 83 D HA -0.114 4.462 4.640 -0.106 0.000 0.205 83 D C 2.050 178.403 176.300 0.089 0.000 0.965 83 D CA 0.736 54.780 54.000 0.073 0.000 0.852 83 D CB -0.924 39.925 40.800 0.081 0.000 0.947 83 D HN 0.263 nan 8.370 nan 0.000 0.494 84 I N 0.526 121.089 120.570 -0.012 0.000 2.406 84 I HA -0.171 3.935 4.170 -0.106 0.000 0.249 84 I C 2.525 178.387 176.117 -0.425 0.000 1.122 84 I CA 0.341 61.558 61.300 -0.138 0.000 1.431 84 I CB 0.065 37.979 38.000 -0.144 0.000 1.087 84 I HN -0.120 nan 8.210 nan 0.000 0.424 85 V N 1.149 120.878 119.914 -0.307 0.000 2.379 85 V HA -0.231 3.825 4.120 -0.106 0.000 0.245 85 V C 2.818 178.848 176.094 -0.107 0.000 1.044 85 V CA 1.718 63.843 62.300 -0.293 0.000 1.036 85 V CB -1.048 30.705 31.823 -0.117 0.000 0.664 85 V HN 0.461 nan 8.190 nan 0.000 0.453 86 A N 0.171 122.974 122.820 -0.029 0.000 1.915 86 A HA -0.301 3.955 4.320 -0.106 0.000 0.220 86 A C 2.183 179.819 177.584 0.087 0.000 1.198 86 A CA 2.218 54.282 52.037 0.045 0.000 0.647 86 A CB -0.490 18.554 19.000 0.073 0.000 0.825 86 A HN 0.563 nan 8.150 nan 0.000 0.456 87 E N -0.429 119.823 120.200 0.086 0.000 2.028 87 E HA -0.176 4.110 4.350 -0.106 0.000 0.191 87 E C 1.818 178.571 176.600 0.255 0.000 0.988 87 E CA 1.515 58.026 56.400 0.185 0.000 0.799 87 E CB -0.901 28.887 29.700 0.147 0.000 0.755 87 E HN 0.879 nan 8.360 nan 0.000 0.447 88 H N 0.938 120.023 119.070 0.025 0.000 2.357 88 H HA -0.124 4.369 4.556 -0.106 0.000 0.296 88 H C 2.178 177.590 175.328 0.141 0.000 1.108 88 H CA 1.391 57.433 56.048 -0.009 0.000 1.273 88 H CB 0.075 29.618 29.762 -0.364 0.000 1.367 88 H HN 0.093 nan 8.280 nan 0.000 0.498 89 K N 0.859 121.396 120.400 0.228 0.000 2.097 89 K HA -0.130 4.126 4.320 -0.106 0.000 0.206 89 K C 2.159 178.871 176.600 0.186 0.000 1.049 89 K CA 1.149 57.545 56.287 0.182 0.000 0.933 89 K CB 0.034 32.605 32.500 0.119 0.000 0.717 89 K HN 0.316 nan 8.250 nan 0.000 0.442 90 K N 0.843 121.358 120.400 0.191 0.000 2.001 90 K HA -0.066 4.190 4.320 -0.106 0.000 0.208 90 K C 2.172 178.890 176.600 0.196 0.000 1.048 90 K CA 1.020 57.410 56.287 0.172 0.000 0.932 90 K CB -0.180 32.421 32.500 0.169 0.000 0.715 90 K HN 0.060 nan 8.250 nan 0.000 0.437 91 L N 1.157 122.542 121.223 0.270 0.000 2.043 91 L HA -0.242 4.034 4.340 -0.106 0.000 0.212 91 L C 2.520 179.515 176.870 0.207 0.000 1.075 91 L CA 1.432 56.418 54.840 0.242 0.000 0.752 91 L CB -0.353 41.911 42.059 0.342 0.000 0.891 91 L HN 0.311 nan 8.230 nan 0.000 0.432 92 E N -0.389 119.996 120.200 0.309 0.000 2.160 92 E HA -0.225 4.061 4.350 -0.106 0.000 0.195 92 E C 2.068 178.774 176.600 0.177 0.000 0.991 92 E CA 1.207 57.774 56.400 0.279 0.000 0.810 92 E CB 0.059 29.945 29.700 0.310 0.000 0.742 92 E HN 0.502 nan 8.360 nan 0.000 0.466 93 A N 0.655 123.565 122.820 0.149 0.000 1.943 93 A HA 0.350 4.606 4.320 -0.106 0.000 0.213 93 A C 1.279 178.919 177.584 0.093 0.000 1.181 93 A CA 0.533 52.632 52.037 0.103 0.000 0.653 93 A CB -0.176 18.877 19.000 0.088 0.000 0.833 93 A HN 0.283 nan 8.150 nan 0.000 0.451 94 A N 0.409 123.295 122.820 0.110 0.000 2.511 94 A HA 0.299 4.555 4.320 -0.106 0.000 0.242 94 A C 0.455 178.131 177.584 0.153 0.000 1.069 94 A CA 0.319 52.429 52.037 0.121 0.000 0.763 94 A CB 0.122 19.189 19.000 0.111 0.000 1.001 94 A HN 0.406 nan 8.150 nan 0.000 0.498 95 D N 0.287 120.795 120.400 0.180 0.000 2.324 95 D HA 0.094 4.670 4.640 -0.106 0.000 0.212 95 D C -0.185 176.399 176.300 0.473 0.000 0.984 95 D CA 0.748 54.889 54.000 0.236 0.000 0.885 95 D CB 0.349 41.105 40.800 -0.073 0.000 0.996 95 D HN 0.387 nan 8.370 nan 0.000 0.505 96 L N 1.415 122.881 121.223 0.407 0.000 2.376 96 L HA 0.358 4.634 4.340 -0.106 0.000 0.275 96 L C -1.297 175.640 176.870 0.111 0.000 0.987 96 L CA -0.723 54.331 54.840 0.356 0.000 0.828 96 L CB 2.021 44.283 42.059 0.338 0.000 1.249 96 L HN -0.362 nan 8.230 nan 0.000 0.409 97 V N 6.672 126.597 119.914 0.020 0.000 2.370 97 V HA 0.519 4.575 4.120 -0.106 0.000 0.283 97 V C 0.065 175.952 176.094 -0.346 0.000 1.023 97 V CA -0.345 61.821 62.300 -0.224 0.000 0.857 97 V CB 1.389 33.041 31.823 -0.286 0.000 0.985 97 V HN 0.626 nan 8.190 nan 0.000 0.443 98 I N 5.034 125.358 120.570 -0.410 0.000 2.406 98 I HA 0.495 4.601 4.170 -0.106 0.000 0.290 98 I C -1.018 174.848 176.117 -0.418 0.000 0.999 98 I CA -0.280 60.863 61.300 -0.261 0.000 1.124 98 I CB 1.617 39.570 38.000 -0.078 0.000 1.289 98 I HN 0.397 nan 8.210 nan 0.000 0.441 99 F N 4.260 124.204 119.950 -0.009 0.000 2.388 99 F HA 0.442 4.906 4.527 -0.106 0.000 0.358 99 F C 0.243 176.108 175.800 0.108 0.000 1.122 99 F CA -0.683 57.336 58.000 0.032 0.000 1.056 99 F CB 1.416 40.478 39.000 0.104 0.000 1.155 99 F HN 0.374 nan 8.300 nan 0.000 0.461 100 Q N 5.437 125.364 119.800 0.212 0.000 2.325 100 Q HA 0.687 4.963 4.340 -0.106 0.000 0.262 100 Q C -1.390 174.754 176.000 0.239 0.000 0.968 100 Q CA -0.549 55.307 55.803 0.088 0.000 0.877 100 Q CB 1.045 29.785 28.738 0.003 0.000 1.253 100 Q HN 0.524 nan 8.270 nan 0.000 0.448 101 F N 1.527 121.470 119.950 -0.012 0.000 2.769 101 F HA 0.704 5.165 4.527 -0.110 0.000 0.313 101 F C -3.067 172.728 175.800 -0.007 0.000 1.146 101 F CA -2.064 55.947 58.000 0.018 0.000 0.934 101 F CB 1.097 40.111 39.000 0.023 0.000 1.283 101 F HN 0.339 nan 8.300 nan 0.000 0.443 102 P HA 0.263 nan 4.420 nan 0.000 0.293 102 P C -0.749 176.645 177.300 0.157 0.000 1.300 102 P CA -0.133 62.993 63.100 0.044 0.000 0.792 102 P CB 2.039 33.797 31.700 0.096 0.000 0.925 103 L N 4.053 125.270 121.223 -0.009 0.000 2.559 103 L HA 0.016 4.292 4.340 -0.106 0.000 0.274 103 L C 0.060 176.981 176.870 0.084 0.000 1.205 103 L CA 1.313 56.207 54.840 0.090 0.000 0.907 103 L CB -0.360 41.640 42.059 -0.097 0.000 1.153 103 L HN 0.363 nan 8.230 nan 0.000 0.490 104 Q N 5.001 124.894 119.800 0.155 0.000 2.275 104 Q HA 0.208 4.484 4.340 -0.106 0.000 0.266 104 Q C -1.274 174.873 176.000 0.245 0.000 1.002 104 Q CA -0.584 55.269 55.803 0.083 0.000 0.761 104 Q CB 1.035 29.833 28.738 0.101 0.000 1.255 104 Q HN 0.771 nan 8.270 nan 0.000 0.446 105 W N 3.356 124.785 121.300 0.215 0.000 6.111 105 W HA -0.285 4.310 4.660 -0.110 0.000 0.409 105 W C -0.547 176.206 176.519 0.391 0.000 1.586 105 W CA -0.192 57.307 57.345 0.257 0.000 1.027 105 W CB -1.351 28.185 29.460 0.127 0.000 2.784 105 W HN 0.868 nan 8.180 nan 0.000 1.485 106 F N -1.506 118.598 119.950 0.257 0.000 3.048 106 F HA -0.258 4.203 4.527 -0.109 0.000 0.287 106 F C 1.280 177.195 175.800 0.191 0.000 0.796 106 F CA 1.675 59.805 58.000 0.216 0.000 1.111 106 F CB -1.597 37.528 39.000 0.207 0.000 1.320 106 F HN 0.312 nan 8.300 nan 0.000 0.430 107 G N -1.396 107.602 108.800 0.330 0.000 2.815 107 G HA2 0.532 4.428 3.960 -0.106 0.000 0.305 107 G HA3 0.532 4.428 3.960 -0.106 0.000 0.305 107 G C -1.071 173.934 174.900 0.174 0.000 1.277 107 G CA -0.070 45.167 45.100 0.228 0.000 0.795 107 G HN 0.181 nan 8.290 nan 0.000 0.528 108 V N 1.037 120.955 119.914 0.007 0.000 2.834 108 V HA 0.547 4.603 4.120 -0.106 0.000 0.301 108 V C -1.964 174.063 176.094 -0.113 0.000 1.066 108 V CA -1.588 60.534 62.300 -0.297 0.000 1.052 108 V CB 1.523 33.150 31.823 -0.327 0.000 1.021 108 V HN 0.509 nan 8.190 nan 0.000 0.480 109 P HA 0.209 nan 4.420 nan 0.000 0.271 109 P C 0.376 177.688 177.300 0.020 0.000 1.216 109 P CA 0.416 63.524 63.100 0.013 0.000 0.776 109 P CB 0.832 32.571 31.700 0.064 0.000 0.881 110 A N 3.993 126.857 122.820 0.073 0.000 1.881 110 A HA -0.266 3.990 4.320 -0.106 0.000 0.219 110 A C 2.033 179.640 177.584 0.038 0.000 1.215 110 A CA 2.040 54.113 52.037 0.061 0.000 0.648 110 A CB -1.733 17.309 19.000 0.070 0.000 0.832 110 A HN 0.683 nan 8.150 nan 0.000 0.455 111 I N -1.011 119.571 120.570 0.019 0.000 2.335 111 I HA -0.218 3.888 4.170 -0.106 0.000 0.251 111 I C 2.347 178.485 176.117 0.035 0.000 1.129 111 I CA 1.328 62.629 61.300 0.002 0.000 1.402 111 I CB -0.041 37.861 38.000 -0.164 0.000 1.069 111 I HN 0.486 nan 8.210 nan 0.000 0.424 112 L N 0.441 121.628 121.223 -0.061 0.000 2.044 112 L HA -0.226 4.050 4.340 -0.106 0.000 0.205 112 L C 2.540 179.265 176.870 -0.242 0.000 1.075 112 L CA 1.398 56.093 54.840 -0.242 0.000 0.747 112 L CB -0.379 41.444 42.059 -0.393 0.000 0.903 112 L HN 0.149 nan 8.230 nan 0.000 0.435 113 K N 0.395 120.764 120.400 -0.051 0.000 2.059 113 K HA -0.189 4.067 4.320 -0.106 0.000 0.212 113 K C 1.814 178.535 176.600 0.202 0.000 1.050 113 K CA 1.911 58.303 56.287 0.175 0.000 0.927 113 K CB -0.999 31.581 32.500 0.133 0.000 0.714 113 K HN 0.384 nan 8.250 nan 0.000 0.447 114 G N -0.496 108.398 108.800 0.157 0.000 2.442 114 G HA2 -0.297 3.599 3.960 -0.106 0.000 0.219 114 G HA3 -0.297 3.599 3.960 -0.106 0.000 0.219 114 G C 1.460 176.566 174.900 0.343 0.000 1.141 114 G CA 0.923 46.143 45.100 0.200 0.000 0.763 114 G HN 0.588 nan 8.290 nan 0.000 0.554 115 W N 0.744 122.129 121.300 0.142 0.000 2.338 115 W HA -0.036 4.560 4.660 -0.108 0.000 0.304 115 W C 2.151 178.738 176.519 0.113 0.000 1.212 115 W CA 1.311 58.706 57.345 0.084 0.000 1.264 115 W CB -0.262 28.998 29.460 -0.333 0.000 1.142 115 W HN 0.132 nan 8.180 nan 0.000 0.512 116 F N 1.070 121.261 119.950 0.401 0.000 2.031 116 F HA -0.198 4.267 4.527 -0.105 0.000 0.295 116 F C 2.392 178.237 175.800 0.076 0.000 1.133 116 F CA 2.160 60.285 58.000 0.208 0.000 1.188 116 F CB -1.456 37.622 39.000 0.130 0.000 0.974 116 F HN -0.057 nan 8.300 nan 0.000 0.473 117 E N -0.465 119.915 120.200 0.300 0.000 2.209 117 E HA -0.204 4.082 4.350 -0.106 0.000 0.196 117 E C 2.248 178.925 176.600 0.129 0.000 0.993 117 E CA 0.989 57.477 56.400 0.148 0.000 0.819 117 E CB -0.107 29.639 29.700 0.077 0.000 0.745 117 E HN 0.402 nan 8.360 nan 0.000 0.477 118 R N -0.221 120.364 120.500 0.142 0.000 2.167 118 R HA 0.074 4.350 4.340 -0.106 0.000 0.201 118 R C 2.333 178.711 176.300 0.130 0.000 1.024 118 R CA 0.379 56.567 56.100 0.146 0.000 1.053 118 R CB 0.190 30.578 30.300 0.148 0.000 0.987 118 R HN 0.030 nan 8.270 nan 0.000 0.493 119 V N 1.872 121.767 119.914 -0.032 0.000 2.379 119 V HA -0.041 4.015 4.120 -0.106 0.000 0.243 119 V C 1.424 177.630 176.094 0.186 0.000 1.035 119 V CA 0.943 63.193 62.300 -0.084 0.000 1.035 119 V CB -0.163 31.155 31.823 -0.843 0.000 0.673 119 V HN 0.191 nan 8.190 nan 0.000 0.457 120 L N 2.141 123.457 121.223 0.154 0.000 2.400 120 L HA 0.114 4.390 4.340 -0.106 0.000 0.262 120 L C -0.328 176.752 176.870 0.350 0.000 1.309 120 L CA -0.125 54.899 54.840 0.306 0.000 1.186 120 L CB -0.632 41.602 42.059 0.293 0.000 1.375 120 L HN 0.100 nan 8.230 nan 0.000 0.433 121 V N 1.512 121.602 119.914 0.293 0.000 2.732 121 V HA 0.322 4.378 4.120 -0.106 0.000 0.297 121 V C 0.986 177.077 176.094 -0.005 0.000 1.060 121 V CA -0.722 61.680 62.300 0.170 0.000 1.038 121 V CB 1.348 33.177 31.823 0.010 0.000 1.003 121 V HN 0.711 nan 8.190 nan 0.000 0.481 122 A N 3.174 125.912 122.820 -0.137 0.000 2.477 122 A HA 0.557 4.813 4.320 -0.106 0.000 0.246 122 A C 1.419 178.742 177.584 -0.434 0.000 1.078 122 A CA 0.598 52.185 52.037 -0.751 0.000 0.770 122 A CB -0.298 18.388 19.000 -0.523 0.000 1.011 122 A HN 2.044 nan 8.150 nan 0.000 0.494 123 G N 0.670 109.194 108.800 -0.461 0.000 2.279 123 G HA2 -0.292 3.604 3.960 -0.106 0.000 0.223 123 G HA3 -0.292 3.604 3.960 -0.106 0.000 0.223 123 G C 0.692 175.479 174.900 -0.188 0.000 1.015 123 G CA 0.962 45.943 45.100 -0.199 0.000 0.621 123 G HN 1.472 nan 8.290 nan 0.000 0.506 124 F N 1.554 121.128 119.950 -0.628 0.000 2.479 124 F HA 0.683 5.146 4.527 -0.105 0.000 0.280 124 F C 2.404 177.892 175.800 -0.521 0.000 0.982 124 F CA 1.792 59.405 58.000 -0.645 0.000 1.276 124 F CB -0.386 37.896 39.000 -1.198 0.000 1.137 124 F HN 0.286 nan 8.300 nan 0.000 0.660 125 A N -0.697 121.810 122.820 -0.521 0.000 1.970 125 A HA 0.187 4.443 4.320 -0.106 0.000 0.216 125 A C -0.341 177.066 177.584 -0.295 0.000 1.170 125 A CA 1.488 53.242 52.037 -0.472 0.000 0.645 125 A CB -0.838 18.277 19.000 0.193 0.000 0.816 125 A HN 0.693 nan 8.150 nan 0.000 0.447 126 Y N -4.810 115.299 120.300 -0.317 0.000 2.713 126 Y HA 0.682 5.170 4.550 -0.104 0.000 0.335 126 Y C -0.888 174.934 175.900 -0.131 0.000 1.222 126 Y CA -1.120 56.823 58.100 -0.262 0.000 1.061 126 Y CB 0.322 38.732 38.460 -0.083 0.000 1.314 126 Y HN -0.165 nan 8.280 nan 0.000 0.453 127 T N 1.252 115.718 114.554 -0.146 0.000 3.012 127 T HA 0.216 4.503 4.350 -0.106 0.000 0.330 127 T C -0.542 174.233 174.700 0.125 0.000 1.321 127 T CA -0.561 61.508 62.100 -0.051 0.000 1.067 127 T CB 0.745 69.561 68.868 -0.086 0.000 1.235 127 T HN 0.678 nan 8.240 nan 0.000 0.479 128 Y N 1.393 121.737 120.300 0.074 0.000 2.298 128 Y HA -0.097 4.391 4.550 -0.103 0.000 0.287 128 Y C 2.409 178.368 175.900 0.099 0.000 1.164 128 Y CA 1.611 59.790 58.100 0.132 0.000 1.229 128 Y CB -0.377 38.229 38.460 0.243 0.000 0.977 128 Y HN 0.789 nan 8.280 nan 0.000 0.538 129 A N -0.388 122.548 122.820 0.194 0.000 1.898 129 A HA 0.320 4.576 4.320 -0.106 0.000 0.214 129 A C 1.563 179.149 177.584 0.004 0.000 1.183 129 A CA 0.799 52.894 52.037 0.097 0.000 0.622 129 A CB -0.688 18.352 19.000 0.067 0.000 0.824 129 A HN 0.195 nan 8.150 nan 0.000 0.444 130 A N 0.317 123.103 122.820 -0.056 0.000 2.880 130 A HA 0.687 4.943 4.320 -0.106 0.000 0.328 130 A C -0.054 177.374 177.584 -0.261 0.000 1.440 130 A CA -0.326 51.626 52.037 -0.142 0.000 1.068 130 A CB -0.445 18.453 19.000 -0.170 0.000 1.163 130 A HN 0.434 nan 8.150 nan 0.000 0.510 131 M N 0.550 119.986 119.600 -0.275 0.000 2.724 131 M HA 0.513 4.930 4.480 -0.106 0.000 0.310 131 M C 0.144 176.240 176.300 -0.339 0.000 1.217 131 M CA -0.592 54.389 55.300 -0.531 0.000 0.894 131 M CB 0.999 33.341 32.600 -0.430 0.000 1.719 131 M HN 0.687 nan 8.290 nan 0.000 0.479 132 Y N 0.174 120.175 120.300 -0.498 0.000 2.428 132 Y HA -0.435 4.050 4.550 -0.108 0.000 0.388 132 Y C 1.421 177.188 175.900 -0.223 0.000 0.993 132 Y CA 2.151 60.061 58.100 -0.317 0.000 2.244 132 Y CB -1.539 36.770 38.460 -0.253 0.000 1.004 132 Y HN 0.871 nan 8.280 nan 0.000 0.696 133 D N -0.102 120.321 120.400 0.038 0.000 2.420 133 D HA -0.064 4.512 4.640 -0.106 0.000 0.233 133 D C 0.678 176.951 176.300 -0.043 0.000 1.017 133 D CA 1.351 55.345 54.000 -0.010 0.000 0.951 133 D CB -0.468 40.346 40.800 0.023 0.000 0.877 133 D HN 0.439 nan 8.370 nan 0.000 0.528 134 N N -0.287 118.364 118.700 -0.081 0.000 2.197 134 N HA 0.136 4.812 4.740 -0.106 0.000 0.201 134 N C 1.039 176.447 175.510 -0.170 0.000 1.148 134 N CA 0.306 53.296 53.050 -0.099 0.000 0.883 134 N CB 0.513 38.953 38.487 -0.079 0.000 1.012 134 N HN 0.261 nan 8.380 nan 0.000 0.507 135 G N 2.063 110.720 108.800 -0.237 0.000 2.568 135 G HA2 0.038 3.934 3.960 -0.106 0.000 0.231 135 G HA3 0.038 3.934 3.960 -0.106 0.000 0.231 135 G C -1.438 173.254 174.900 -0.346 0.000 1.261 135 G CA -0.549 44.348 45.100 -0.339 0.000 0.855 135 G HN 0.027 nan 8.290 nan 0.000 0.576 136 P HA -0.064 nan 4.420 nan 0.000 0.218 136 P C 1.100 178.112 177.300 -0.479 0.000 1.149 136 P CA 0.896 63.657 63.100 -0.565 0.000 0.817 136 P CB 0.082 31.250 31.700 -0.887 0.000 0.785 137 F N 0.167 119.868 119.950 -0.414 0.000 2.731 137 F HA 0.070 4.532 4.527 -0.108 0.000 0.304 137 F C 2.024 177.603 175.800 -0.370 0.000 1.133 137 F CA -0.309 57.373 58.000 -0.530 0.000 1.380 137 F CB -1.542 36.783 39.000 -1.125 0.000 1.079 137 F HN 0.072 nan 8.300 nan 0.000 0.550 138 Q N -0.143 119.603 119.800 -0.089 0.000 2.376 138 Q HA -0.246 4.030 4.340 -0.106 0.000 0.211 138 Q C 0.818 176.839 176.000 0.035 0.000 0.986 138 Q CA 2.023 57.808 55.803 -0.031 0.000 0.886 138 Q CB -0.878 27.832 28.738 -0.046 0.000 0.927 138 Q HN 0.501 nan 8.270 nan 0.000 0.457 139 N N -0.141 118.597 118.700 0.065 0.000 2.373 139 N HA 0.068 4.744 4.740 -0.106 0.000 0.181 139 N C -0.414 175.237 175.510 0.235 0.000 1.082 139 N CA -0.123 53.007 53.050 0.133 0.000 0.885 139 N CB 0.427 38.991 38.487 0.127 0.000 0.977 139 N HN 0.161 nan 8.380 nan 0.000 0.462 140 K N 1.026 121.555 120.400 0.216 0.000 2.123 140 K HA 0.385 4.641 4.320 -0.106 0.000 0.248 140 K C -0.514 176.363 176.600 0.460 0.000 0.969 140 K CA -0.380 56.128 56.287 0.368 0.000 0.882 140 K CB 1.708 34.383 32.500 0.293 0.000 1.080 140 K HN -0.130 nan 8.250 nan 0.000 0.441 141 K N 0.669 121.359 120.400 0.483 0.000 2.259 141 K HA 0.396 4.653 4.320 -0.106 0.000 0.249 141 K C -0.698 176.042 176.600 0.233 0.000 0.942 141 K CA -0.650 55.823 56.287 0.311 0.000 0.816 141 K CB 2.208 34.758 32.500 0.083 0.000 1.155 141 K HN 0.460 nan 8.250 nan 0.000 0.428 142 T N 1.618 116.212 114.554 0.066 0.000 2.883 142 T HA 0.725 5.011 4.350 -0.106 0.000 0.301 142 T C -1.990 172.727 174.700 0.028 0.000 1.158 142 T CA -0.756 61.286 62.100 -0.097 0.000 1.007 142 T CB 0.865 69.411 68.868 -0.537 0.000 1.186 142 T HN 0.501 nan 8.240 nan 0.000 0.499 143 L N 1.134 122.410 121.223 0.088 0.000 2.568 143 L HA 0.845 5.121 4.340 -0.106 0.000 0.257 143 L C -2.136 174.847 176.870 0.188 0.000 1.024 143 L CA -1.041 53.871 54.840 0.121 0.000 0.854 143 L CB 1.444 43.571 42.059 0.114 0.000 1.460 143 L HN 0.557 nan 8.230 nan 0.000 0.409 144 L N 1.188 122.486 121.223 0.126 0.000 2.341 144 L HA 0.737 5.013 4.340 -0.106 0.000 0.278 144 L C -0.029 176.782 176.870 -0.098 0.000 1.005 144 L CA -0.678 54.234 54.840 0.120 0.000 0.818 144 L CB 1.769 43.910 42.059 0.137 0.000 1.259 144 L HN 0.791 nan 8.230 nan 0.000 0.418 145 S N 4.346 119.928 115.700 -0.197 0.000 2.520 145 S HA 0.691 5.097 4.470 -0.106 0.000 0.324 145 S C -0.539 173.701 174.600 -0.600 0.000 1.069 145 S CA -0.447 57.493 58.200 -0.434 0.000 1.121 145 S CB 0.086 62.997 63.200 -0.481 0.000 0.971 145 S HN 0.462 nan 8.310 nan 0.000 0.463 146 I N 3.308 123.488 120.570 -0.651 0.000 2.648 146 I HA 0.442 4.548 4.170 -0.106 0.000 0.304 146 I C -0.026 175.754 176.117 -0.561 0.000 1.009 146 I CA -0.736 60.082 61.300 -0.803 0.000 1.114 146 I CB 2.502 40.028 38.000 -0.789 0.000 1.293 146 I HN 0.371 nan 8.210 nan 0.000 0.449 147 T N 2.369 116.645 114.554 -0.464 0.000 2.809 147 T HA 0.323 4.609 4.350 -0.106 0.000 0.284 147 T C -0.364 174.166 174.700 -0.282 0.000 0.992 147 T CA -0.358 61.560 62.100 -0.305 0.000 0.957 147 T CB 1.499 70.279 68.868 -0.148 0.000 0.942 147 T HN 0.564 nan 8.240 nan 0.000 0.439 148 T N 1.777 116.147 114.554 -0.305 0.000 2.895 148 T HA 0.566 4.853 4.350 -0.106 0.000 0.283 148 T C 1.386 176.019 174.700 -0.113 0.000 1.014 148 T CA -0.182 61.789 62.100 -0.215 0.000 1.037 148 T CB 1.250 69.950 68.868 -0.280 0.000 1.006 148 T HN 0.658 nan 8.240 nan 0.000 0.468 149 G N 2.442 111.207 108.800 -0.059 0.000 2.411 149 G HA2 0.266 4.162 3.960 -0.106 0.000 0.213 149 G HA3 0.266 4.162 3.960 -0.106 0.000 0.213 149 G C 0.848 175.716 174.900 -0.054 0.000 1.166 149 G CA 0.427 45.478 45.100 -0.081 0.000 0.802 149 G HN 0.888 nan 8.290 nan 0.000 0.533 150 G N 0.084 108.946 108.800 0.103 0.000 2.653 150 G HA2 0.399 4.295 3.960 -0.106 0.000 0.265 150 G HA3 0.399 4.295 3.960 -0.106 0.000 0.265 150 G C 0.352 175.357 174.900 0.175 0.000 1.237 150 G CA 0.549 45.737 45.100 0.147 0.000 0.946 150 G HN 0.711 nan 8.290 nan 0.000 0.522 151 S N -1.279 114.479 115.700 0.097 0.000 2.654 151 S HA 0.510 4.916 4.470 -0.106 0.000 0.283 151 S C 1.600 176.173 174.600 -0.044 0.000 1.180 151 S CA 0.047 58.276 58.200 0.049 0.000 1.021 151 S CB 1.442 64.639 63.200 -0.006 0.000 1.018 151 S HN 1.025 nan 8.310 nan 0.000 0.532 152 G N 1.519 110.109 108.800 -0.349 0.000 2.505 152 G HA2 -0.290 3.606 3.960 -0.106 0.000 0.220 152 G HA3 -0.290 3.606 3.960 -0.106 0.000 0.220 152 G C 1.596 176.243 174.900 -0.422 0.000 1.145 152 G CA 1.285 45.824 45.100 -0.936 0.000 0.761 152 G HN 1.055 nan 8.290 nan 0.000 0.571 153 S N 0.438 115.991 115.700 -0.245 0.000 2.383 153 S HA -0.102 4.304 4.470 -0.106 0.000 0.229 153 S C 2.327 176.817 174.600 -0.183 0.000 1.030 153 S CA 1.570 59.668 58.200 -0.170 0.000 1.002 153 S CB -0.416 62.707 63.200 -0.129 0.000 0.829 153 S HN 0.348 nan 8.310 nan 0.000 0.467 154 M N -0.102 119.349 119.600 -0.248 0.000 2.346 154 M HA -0.083 4.333 4.480 -0.106 0.000 0.263 154 M C 1.085 177.051 176.300 -0.555 0.000 1.064 154 M CA 1.550 56.566 55.300 -0.473 0.000 1.083 154 M CB -0.421 31.757 32.600 -0.703 0.000 1.399 154 M HN 0.417 nan 8.290 nan 0.000 0.435 155 Y N -0.910 119.310 120.300 -0.133 0.000 2.458 155 Y HA 0.136 4.617 4.550 -0.114 0.000 0.256 155 Y C 1.707 177.585 175.900 -0.036 0.000 1.159 155 Y CA -0.485 57.596 58.100 -0.031 0.000 1.261 155 Y CB -0.105 38.378 38.460 0.039 0.000 1.119 155 Y HN 0.119 nan 8.280 nan 0.000 0.524 156 S N 0.049 115.755 115.700 0.010 0.000 2.598 156 S HA -0.003 4.403 4.470 -0.106 0.000 0.256 156 S C 1.383 175.991 174.600 0.013 0.000 1.350 156 S CA -0.453 57.745 58.200 -0.002 0.000 0.984 156 S CB 0.470 63.642 63.200 -0.045 0.000 0.930 156 S HN 0.355 nan 8.310 nan 0.000 0.577 157 L N -0.044 121.187 121.223 0.012 0.000 2.079 157 L HA -0.149 4.127 4.340 -0.106 0.000 0.210 157 L C 1.870 178.744 176.870 0.006 0.000 1.081 157 L CA 1.533 56.383 54.840 0.017 0.000 0.752 157 L CB -0.708 41.359 42.059 0.013 0.000 0.896 157 L HN 0.696 nan 8.230 nan 0.000 0.433 158 Q N -0.182 119.612 119.800 -0.010 0.000 2.212 158 Q HA 0.220 4.496 4.340 -0.106 0.000 0.213 158 Q C 0.552 176.531 176.000 -0.036 0.000 0.874 158 Q CA -0.044 55.748 55.803 -0.018 0.000 0.965 158 Q CB 0.424 29.150 28.738 -0.021 0.000 1.074 158 Q HN 0.290 nan 8.270 nan 0.000 0.473 159 G N -1.121 107.651 108.800 -0.046 0.000 2.477 159 G HA2 0.347 4.243 3.960 -0.106 0.000 0.304 159 G HA3 0.347 4.243 3.960 -0.106 0.000 0.304 159 G C 0.860 175.711 174.900 -0.082 0.000 1.175 159 G CA -0.639 44.402 45.100 -0.098 0.000 0.907 159 G HN 0.069 nan 8.290 nan 0.000 0.509 160 V N 0.329 120.159 119.914 -0.141 0.000 2.219 160 V HA -0.260 3.796 4.120 -0.106 0.000 0.248 160 V C 2.369 178.517 176.094 0.090 0.000 1.053 160 V CA 2.321 64.587 62.300 -0.057 0.000 1.009 160 V CB -1.240 30.512 31.823 -0.117 0.000 0.636 160 V HN 0.822 nan 8.190 nan 0.000 0.445 161 H N 0.253 119.287 119.070 -0.060 0.000 2.489 161 H HA 0.291 4.781 4.556 -0.110 0.000 0.293 161 H C 1.307 176.720 175.328 0.141 0.000 1.066 161 H CA 0.114 56.208 56.048 0.077 0.000 1.305 161 H CB -0.073 29.611 29.762 -0.130 0.000 1.386 161 H HN 0.621 nan 8.280 nan 0.000 0.551 162 G N 1.012 109.908 108.800 0.160 0.000 2.661 162 G HA2 -0.237 3.659 3.960 -0.106 0.000 0.685 162 G HA3 -0.237 3.659 3.960 -0.106 0.000 0.685 162 G C -1.147 173.862 174.900 0.180 0.000 1.298 162 G CA -0.477 44.714 45.100 0.152 0.000 0.855 162 G HN 0.322 nan 8.290 nan 0.000 0.560 163 D N -0.160 120.323 120.400 0.138 0.000 2.658 163 D HA 0.128 4.704 4.640 -0.106 0.000 0.230 163 D C 1.599 178.012 176.300 0.190 0.000 1.118 163 D CA 0.458 54.538 54.000 0.135 0.000 0.848 163 D CB 0.806 41.657 40.800 0.084 0.000 1.160 163 D HN 0.580 nan 8.370 nan 0.000 0.497 164 M N 4.571 124.290 119.600 0.199 0.000 2.229 164 M HA -0.117 4.299 4.480 -0.106 0.000 0.264 164 M C 1.392 177.771 176.300 0.133 0.000 1.063 164 M CA 1.337 56.746 55.300 0.182 0.000 1.114 164 M CB -0.264 32.422 32.600 0.143 0.000 1.387 164 M HN 0.374 nan 8.290 nan 0.000 0.420 165 N N -0.169 118.600 118.700 0.116 0.000 2.137 165 N HA -0.167 4.509 4.740 -0.106 0.000 0.190 165 N C 1.739 177.349 175.510 0.167 0.000 1.017 165 N CA 1.900 55.021 53.050 0.117 0.000 0.859 165 N CB -0.504 38.026 38.487 0.072 0.000 1.002 165 N HN 0.318 nan 8.380 nan 0.000 0.428 166 V N 2.241 122.245 119.914 0.149 0.000 2.287 166 V HA -0.209 3.848 4.120 -0.106 0.000 0.248 166 V C 2.384 178.628 176.094 0.250 0.000 1.053 166 V CA 1.285 63.689 62.300 0.173 0.000 1.027 166 V CB -0.398 31.510 31.823 0.141 0.000 0.646 166 V HN 0.239 nan 8.190 nan 0.000 0.447 167 I N -0.482 120.227 120.570 0.230 0.000 2.163 167 I HA -0.289 3.817 4.170 -0.106 0.000 0.243 167 I C 2.312 178.548 176.117 0.197 0.000 1.085 167 I CA 1.742 63.179 61.300 0.228 0.000 1.347 167 I CB -0.328 37.774 38.000 0.171 0.000 1.044 167 I HN 0.274 nan 8.210 nan 0.000 0.408 168 L N -0.540 120.789 121.223 0.177 0.000 2.093 168 L HA -0.227 4.049 4.340 -0.106 0.000 0.208 168 L C 2.486 179.476 176.870 0.199 0.000 1.085 168 L CA 1.085 56.020 54.840 0.158 0.000 0.755 168 L CB -0.738 41.401 42.059 0.133 0.000 0.904 168 L HN 0.541 nan 8.230 nan 0.000 0.435 169 W N 2.938 124.290 121.300 0.087 0.000 2.280 169 W HA -0.260 4.352 4.660 -0.081 0.000 0.332 169 W C -0.697 175.874 176.519 0.086 0.000 1.300 169 W CA 2.278 59.685 57.345 0.104 0.000 1.274 169 W CB -1.667 27.842 29.460 0.081 0.000 1.141 169 W HN 0.126 nan 8.180 nan 0.000 0.474 170 P HA -0.207 nan 4.420 nan 0.000 0.216 170 P C 1.657 178.814 177.300 -0.238 0.000 1.150 170 P CA 2.498 65.511 63.100 -0.144 0.000 0.843 170 P CB -0.346 31.368 31.700 0.024 0.000 0.787 171 I N -1.281 119.197 120.570 -0.153 0.000 2.235 171 I HA -0.186 3.920 4.170 -0.106 0.000 0.241 171 I C 2.465 178.436 176.117 -0.243 0.000 1.085 171 I CA 1.288 62.460 61.300 -0.213 0.000 1.378 171 I CB -0.721 37.220 38.000 -0.099 0.000 1.076 171 I HN -0.063 nan 8.210 nan 0.000 0.415 172 Q N -0.025 119.698 119.800 -0.128 0.000 2.083 172 Q HA -0.139 4.137 4.340 -0.106 0.000 0.198 172 Q C 2.374 178.242 176.000 -0.221 0.000 0.969 172 Q CA 1.788 57.556 55.803 -0.059 0.000 0.838 172 Q CB -0.142 28.712 28.738 0.194 0.000 0.900 172 Q HN 0.373 nan 8.270 nan 0.000 0.436 173 S N -0.183 115.297 115.700 -0.366 0.000 2.404 173 S HA 0.016 4.422 4.470 -0.106 0.000 0.223 173 S C 1.942 176.258 174.600 -0.473 0.000 1.040 173 S CA 0.806 58.643 58.200 -0.604 0.000 0.957 173 S CB -0.228 62.165 63.200 -1.346 0.000 0.826 173 S HN 0.455 nan 8.310 nan 0.000 0.491 174 G N 1.367 109.845 108.800 -0.537 0.000 2.402 174 G HA2 -0.012 3.884 3.960 -0.106 0.000 0.216 174 G HA3 -0.012 3.884 3.960 -0.106 0.000 0.216 174 G C 1.312 175.953 174.900 -0.432 0.000 1.162 174 G CA 1.025 45.879 45.100 -0.411 0.000 0.777 174 G HN 0.564 nan 8.290 nan 0.000 0.539 175 I N -0.712 119.604 120.570 -0.423 0.000 3.136 175 I HA 0.183 4.289 4.170 -0.106 0.000 0.262 175 I C 2.488 178.473 176.117 -0.220 0.000 1.132 175 I CA 0.116 61.153 61.300 -0.439 0.000 1.450 175 I CB -0.181 37.402 38.000 -0.696 0.000 1.315 175 I HN 0.031 nan 8.210 nan 0.000 0.460 176 L N 0.522 121.625 121.223 -0.199 0.000 2.068 176 L HA -0.073 4.203 4.340 -0.106 0.000 0.204 176 L C 2.731 179.602 176.870 0.000 0.000 1.076 176 L CA 0.977 55.836 54.840 0.032 0.000 0.753 176 L CB -0.531 41.481 42.059 -0.079 0.000 0.910 176 L HN 0.174 nan 8.230 nan 0.000 0.439 177 R N 0.410 120.739 120.500 -0.286 0.000 2.092 177 R HA -0.186 4.090 4.340 -0.106 0.000 0.231 177 R C 2.151 178.204 176.300 -0.412 0.000 1.119 177 R CA 1.412 57.261 56.100 -0.418 0.000 0.970 177 R CB -1.005 28.814 30.300 -0.801 0.000 0.864 177 R HN 0.198 nan 8.270 nan 0.000 0.440 178 F N 0.167 119.681 119.950 -0.727 0.000 2.043 178 F HA -0.330 4.131 4.527 -0.110 0.000 0.297 178 F C 2.051 177.435 175.800 -0.693 0.000 1.118 178 F CA 2.177 59.489 58.000 -1.147 0.000 1.202 178 F CB -0.662 37.836 39.000 -0.837 0.000 0.965 178 F HN 0.074 nan 8.300 nan 0.000 0.482 179 C N 0.445 119.634 119.300 -0.184 0.000 2.449 179 C HA 0.232 4.628 4.460 -0.106 0.000 0.283 179 C C 2.172 176.987 174.990 -0.291 0.000 1.453 179 C CA 1.046 59.969 59.018 -0.158 0.000 1.779 179 C CB -1.207 26.635 27.740 0.169 0.000 1.779 179 C HN 0.944 nan 8.230 nan 0.000 0.546 180 G N -1.326 107.328 108.800 -0.244 0.000 2.380 180 G HA2 -0.171 3.725 3.960 -0.106 0.000 0.197 180 G HA3 -0.171 3.725 3.960 -0.106 0.000 0.197 180 G C 0.100 174.952 174.900 -0.081 0.000 1.001 180 G CA -0.482 44.494 45.100 -0.206 0.000 0.668 180 G HN 0.288 nan 8.290 nan 0.000 0.483 181 F N 2.273 122.246 119.950 0.039 0.000 2.650 181 F HA 0.298 4.760 4.527 -0.108 0.000 0.355 181 F C 1.260 177.047 175.800 -0.020 0.000 1.163 181 F CA 0.655 58.684 58.000 0.048 0.000 1.374 181 F CB 0.523 39.560 39.000 0.062 0.000 1.065 181 F HN 0.029 nan 8.300 nan 0.000 0.616 182 Q N 2.258 122.231 119.800 0.288 0.000 2.360 182 Q HA 0.294 4.570 4.340 -0.106 0.000 0.254 182 Q C -0.892 175.207 176.000 0.165 0.000 0.975 182 Q CA -0.520 55.375 55.803 0.153 0.000 0.912 182 Q CB 1.642 30.430 28.738 0.083 0.000 1.212 182 Q HN 0.310 nan 8.270 nan 0.000 0.452 183 V N 5.384 125.401 119.914 0.172 0.000 2.389 183 V HA 0.214 4.270 4.120 -0.106 0.000 0.264 183 V C 0.668 176.883 176.094 0.201 0.000 1.049 183 V CA -0.159 62.256 62.300 0.191 0.000 0.932 183 V CB 0.235 32.219 31.823 0.268 0.000 1.011 183 V HN 0.598 nan 8.190 nan 0.000 0.475 184 L N 3.367 124.669 121.223 0.132 0.000 2.469 184 L HA 0.418 4.695 4.340 -0.106 0.000 0.253 184 L C 0.849 177.783 176.870 0.105 0.000 1.143 184 L CA -0.723 54.181 54.840 0.108 0.000 0.804 184 L CB 0.531 42.640 42.059 0.083 0.000 1.214 184 L HN 0.560 nan 8.230 nan 0.000 0.476 185 E N 2.212 122.462 120.200 0.083 0.000 2.465 185 E HA 0.042 4.328 4.350 -0.106 0.000 0.260 185 E C -2.188 174.439 176.600 0.045 0.000 0.980 185 E CA -1.399 55.039 56.400 0.062 0.000 0.927 185 E CB 0.032 29.761 29.700 0.050 0.000 0.934 185 E HN 0.262 nan 8.360 nan 0.000 0.459 186 P HA -0.015 nan 4.420 nan 0.000 0.275 186 P C -0.844 176.394 177.300 -0.103 0.000 1.227 186 P CA -0.314 62.764 63.100 -0.036 0.000 0.781 186 P CB 0.835 32.511 31.700 -0.039 0.000 0.906 187 Q N 2.959 122.644 119.800 -0.192 0.000 2.423 187 Q HA 0.276 4.553 4.340 -0.106 0.000 0.235 187 Q C -0.960 174.821 176.000 -0.364 0.000 1.100 187 Q CA 0.126 55.746 55.803 -0.304 0.000 0.908 187 Q CB -0.867 27.526 28.738 -0.576 0.000 1.312 187 Q HN 0.397 nan 8.270 nan 0.000 0.497 188 L N 4.093 125.134 121.223 -0.303 0.000 2.264 188 L HA 0.483 4.759 4.340 -0.106 0.000 0.289 188 L C -0.742 175.875 176.870 -0.422 0.000 1.044 188 L CA -0.910 53.668 54.840 -0.437 0.000 0.807 188 L CB 1.341 43.148 42.059 -0.420 0.000 1.192 188 L HN 0.274 nan 8.230 nan 0.000 0.425 189 V N 4.035 123.649 119.914 -0.499 0.000 2.326 189 V HA 0.312 4.368 4.120 -0.106 0.000 0.281 189 V C -0.586 175.269 176.094 -0.397 0.000 1.015 189 V CA -0.633 61.469 62.300 -0.329 0.000 0.823 189 V CB 0.830 32.520 31.823 -0.221 0.000 1.009 189 V HN 0.396 nan 8.190 nan 0.000 0.436 190 Y N 2.322 122.526 120.300 -0.160 0.000 2.308 190 Y HA 0.355 4.836 4.550 -0.114 0.000 0.329 190 Y C 1.281 177.087 175.900 -0.158 0.000 1.111 190 Y CA -0.150 57.863 58.100 -0.146 0.000 1.179 190 Y CB 1.360 39.767 38.460 -0.090 0.000 1.201 190 Y HN 0.874 nan 8.280 nan 0.000 0.483 191 S N 1.380 117.064 115.700 -0.027 0.000 3.509 191 S HA -0.226 4.181 4.470 -0.106 0.000 0.314 191 S C 0.201 174.673 174.600 -0.214 0.000 0.844 191 S CA 0.598 58.689 58.200 -0.182 0.000 1.361 191 S CB -1.789 61.275 63.200 -0.226 0.000 1.359 191 S HN 0.736 nan 8.310 nan 0.000 0.501 192 I N 0.806 121.221 120.570 -0.259 0.000 3.728 192 I HA 0.172 4.278 4.170 -0.106 0.000 0.307 192 I C 2.247 178.224 176.117 -0.234 0.000 1.276 192 I CA 0.412 61.515 61.300 -0.328 0.000 1.285 192 I CB -0.582 37.090 38.000 -0.547 0.000 1.038 192 I HN 0.698 nan 8.210 nan 0.000 0.445 193 G N 0.274 108.948 108.800 -0.212 0.000 2.650 193 G HA2 -0.125 3.771 3.960 -0.106 0.000 0.214 193 G HA3 -0.125 3.771 3.960 -0.106 0.000 0.214 193 G C 1.267 176.264 174.900 0.162 0.000 1.136 193 G CA 0.455 45.505 45.100 -0.084 0.000 0.789 193 G HN 0.361 nan 8.290 nan 0.000 0.536 194 H N -0.082 118.944 119.070 -0.074 0.000 2.788 194 H HA 0.119 4.612 4.556 -0.106 0.000 0.262 194 H C 1.540 176.826 175.328 -0.070 0.000 0.968 194 H CA 0.416 56.429 56.048 -0.058 0.000 1.218 194 H CB -0.438 29.299 29.762 -0.042 0.000 1.443 194 H HN 0.271 nan 8.280 nan 0.000 0.478 195 T N 2.080 116.643 114.554 0.015 0.000 2.940 195 T HA 0.166 4.452 4.350 -0.106 0.000 0.309 195 T C -2.240 172.431 174.700 -0.047 0.000 1.056 195 T CA -1.305 60.770 62.100 -0.041 0.000 1.137 195 T CB 1.425 70.220 68.868 -0.122 0.000 0.976 195 T HN 0.055 nan 8.240 nan 0.000 0.547 196 P HA 0.286 nan 4.420 nan 0.000 0.276 196 P C -2.134 175.150 177.300 -0.027 0.000 1.261 196 P CA -1.836 61.250 63.100 -0.023 0.000 0.800 196 P CB 0.253 31.945 31.700 -0.013 0.000 1.066 197 P HA -0.220 nan 4.420 nan 0.000 0.216 197 P C 0.727 178.038 177.300 0.018 0.000 1.154 197 P CA 1.749 64.853 63.100 0.007 0.000 0.865 197 P CB -0.150 31.557 31.700 0.011 0.000 0.789 198 D N -0.299 120.108 120.400 0.013 0.000 2.106 198 D HA -0.185 4.391 4.640 -0.106 0.000 0.194 198 D C 2.148 178.463 176.300 0.025 0.000 0.988 198 D CA 1.736 55.748 54.000 0.019 0.000 0.845 198 D CB -1.382 39.425 40.800 0.012 0.000 0.990 198 D HN -0.016 nan 8.370 nan 0.000 0.448 199 A N 0.793 123.619 122.820 0.010 0.000 1.944 199 A HA -0.379 3.877 4.320 -0.106 0.000 0.222 199 A C 2.097 179.696 177.584 0.026 0.000 1.237 199 A CA 2.594 54.636 52.037 0.007 0.000 0.668 199 A CB -0.879 18.110 19.000 -0.019 0.000 0.830 199 A HN 0.191 nan 8.150 nan 0.000 0.471 200 R N -1.622 118.883 120.500 0.008 0.000 2.103 200 R HA -0.181 4.095 4.340 -0.106 0.000 0.242 200 R C 2.299 178.747 176.300 0.247 0.000 1.142 200 R CA 1.746 57.893 56.100 0.078 0.000 0.960 200 R CB -0.437 29.886 30.300 0.038 0.000 0.858 200 R HN 0.513 nan 8.270 nan 0.000 0.439 201 M N 0.518 120.206 119.600 0.146 0.000 2.064 201 M HA -0.131 4.286 4.480 -0.106 0.000 0.260 201 M C 2.130 178.494 176.300 0.106 0.000 1.073 201 M CA 1.585 56.957 55.300 0.120 0.000 1.124 201 M CB -1.102 31.542 32.600 0.074 0.000 1.326 201 M HN 0.033 nan 8.290 nan 0.000 0.410 202 Q N 0.290 120.139 119.800 0.082 0.000 2.197 202 Q HA -0.073 4.203 4.340 -0.106 0.000 0.207 202 Q C 2.208 178.264 176.000 0.093 0.000 0.984 202 Q CA 1.349 57.194 55.803 0.070 0.000 0.869 202 Q CB -0.717 28.051 28.738 0.049 0.000 0.906 202 Q HN 0.592 nan 8.270 nan 0.000 0.426 203 I N 0.102 120.747 120.570 0.125 0.000 2.252 203 I HA -0.249 3.857 4.170 -0.106 0.000 0.245 203 I C 2.123 178.346 176.117 0.176 0.000 1.102 203 I CA 0.782 62.171 61.300 0.149 0.000 1.385 203 I CB -0.200 37.921 38.000 0.202 0.000 1.064 203 I HN 0.134 nan 8.210 nan 0.000 0.414 204 L N 0.054 121.386 121.223 0.183 0.000 2.141 204 L HA -0.152 4.124 4.340 -0.106 0.000 0.209 204 L C 2.551 179.502 176.870 0.136 0.000 1.094 204 L CA 0.930 55.850 54.840 0.134 0.000 0.763 204 L CB -0.495 41.589 42.059 0.041 0.000 0.908 204 L HN 0.211 nan 8.230 nan 0.000 0.437 205 E N 0.260 120.521 120.200 0.101 0.000 2.072 205 E HA -0.111 4.176 4.350 -0.106 0.000 0.190 205 E C 2.231 178.883 176.600 0.086 0.000 0.982 205 E CA 1.249 57.690 56.400 0.067 0.000 0.803 205 E CB -0.364 29.366 29.700 0.050 0.000 0.755 205 E HN 0.467 nan 8.360 nan 0.000 0.453 206 G N 0.777 109.645 108.800 0.114 0.000 2.440 206 G HA2 -0.272 3.624 3.960 -0.106 0.000 0.218 206 G HA3 -0.272 3.624 3.960 -0.106 0.000 0.218 206 G C 1.476 176.497 174.900 0.201 0.000 1.154 206 G CA 0.712 45.886 45.100 0.123 0.000 0.767 206 G HN 0.375 nan 8.290 nan 0.000 0.552 207 W N 1.309 122.587 121.300 -0.037 0.000 2.311 207 W HA -0.184 4.412 4.660 -0.106 0.000 0.326 207 W C 2.667 179.141 176.519 -0.076 0.000 1.239 207 W CA 1.420 58.725 57.345 -0.066 0.000 1.258 207 W CB -0.052 29.351 29.460 -0.096 0.000 1.165 207 W HN 0.153 nan 8.180 nan 0.000 0.466 208 K N 0.219 120.596 120.400 -0.039 0.000 2.034 208 K HA -0.319 3.938 4.320 -0.106 0.000 0.214 208 K C 2.129 178.628 176.600 -0.169 0.000 1.051 208 K CA 2.265 58.413 56.287 -0.232 0.000 0.931 208 K CB -0.591 31.832 32.500 -0.127 0.000 0.715 208 K HN 0.114 nan 8.250 nan 0.000 0.446 209 K N 0.997 121.366 120.400 -0.052 0.000 2.057 209 K HA -0.181 4.075 4.320 -0.106 0.000 0.207 209 K C 2.240 178.826 176.600 -0.023 0.000 1.049 209 K CA 1.201 57.471 56.287 -0.028 0.000 0.931 209 K CB -0.039 32.468 32.500 0.011 0.000 0.714 209 K HN 0.044 nan 8.250 nan 0.000 0.440 210 R N 0.791 121.300 120.500 0.015 0.000 2.152 210 R HA -0.097 4.179 4.340 -0.106 0.000 0.232 210 R C 2.014 178.287 176.300 -0.045 0.000 1.117 210 R CA 1.022 57.147 56.100 0.041 0.000 0.981 210 R CB -0.132 30.268 30.300 0.167 0.000 0.870 210 R HN 0.247 nan 8.270 nan 0.000 0.451 211 L N 0.253 121.352 121.223 -0.206 0.000 2.395 211 L HA -0.038 4.238 4.340 -0.106 0.000 0.218 211 L C 1.824 178.586 176.870 -0.180 0.000 1.130 211 L CA 0.807 55.455 54.840 -0.321 0.000 0.826 211 L CB -0.241 41.443 42.059 -0.626 0.000 0.941 211 L HN 0.216 nan 8.230 nan 0.000 0.451 212 E N -0.031 120.111 120.200 -0.097 0.000 2.333 212 E HA -0.148 4.139 4.350 -0.106 0.000 0.198 212 E C 0.957 177.597 176.600 0.066 0.000 1.007 212 E CA 1.522 57.917 56.400 -0.010 0.000 0.845 212 E CB 0.086 29.783 29.700 -0.004 0.000 0.766 212 E HN 0.508 nan 8.360 nan 0.000 0.507 213 T N -3.159 111.432 114.554 0.062 0.000 3.604 213 T HA 0.162 4.448 4.350 -0.106 0.000 0.305 213 T C 1.294 176.072 174.700 0.130 0.000 0.978 213 T CA 0.067 62.236 62.100 0.116 0.000 0.999 213 T CB -0.132 68.787 68.868 0.085 0.000 1.204 213 T HN 0.014 nan 8.240 nan 0.000 0.476 214 V N -2.331 117.656 119.914 0.121 0.000 2.295 214 V HA 0.002 4.058 4.120 -0.106 0.000 0.246 214 V C 2.132 178.353 176.094 0.212 0.000 1.049 214 V CA 1.059 63.432 62.300 0.123 0.000 1.024 214 V CB -1.236 30.616 31.823 0.048 0.000 0.648 214 V HN 0.734 nan 8.190 nan 0.000 0.447 215 W N 1.326 122.719 121.300 0.155 0.000 2.538 215 W HA -0.079 4.520 4.660 -0.101 0.000 0.254 215 W C 1.599 178.197 176.519 0.132 0.000 1.249 215 W CA 1.748 59.209 57.345 0.194 0.000 1.253 215 W CB 0.171 29.806 29.460 0.292 0.000 1.130 215 W HN 0.407 nan 8.180 nan 0.000 0.618 216 E N -0.223 120.060 120.200 0.140 0.000 2.498 216 E HA 0.022 4.309 4.350 -0.106 0.000 0.203 216 E C 0.070 176.678 176.600 0.013 0.000 1.013 216 E CA 0.196 56.631 56.400 0.059 0.000 0.927 216 E CB 0.105 29.874 29.700 0.115 0.000 1.012 216 E HN 0.278 nan 8.360 nan 0.000 0.482 217 E N 0.616 120.821 120.200 0.008 0.000 2.374 217 E HA 0.216 4.503 4.350 -0.106 0.000 0.260 217 E C 0.025 176.618 176.600 -0.012 0.000 1.101 217 E CA -0.172 56.236 56.400 0.013 0.000 0.907 217 E CB 0.592 30.312 29.700 0.034 0.000 1.014 217 E HN 0.017 nan 8.360 nan 0.000 0.427 218 T N -0.549 114.014 114.554 0.014 0.000 2.889 218 T HA 0.355 4.641 4.350 -0.106 0.000 0.291 218 T C -2.077 172.650 174.700 0.046 0.000 0.995 218 T CA -1.809 60.305 62.100 0.023 0.000 1.092 218 T CB 1.128 70.019 68.868 0.037 0.000 0.954 218 T HN 0.245 nan 8.240 nan 0.000 0.506 219 P HA 0.338 nan 4.420 nan 0.000 0.276 219 P C -0.174 177.218 177.300 0.153 0.000 1.261 219 P CA -0.811 62.358 63.100 0.115 0.000 0.800 219 P CB 0.855 32.630 31.700 0.126 0.000 1.066 220 L N 0.206 121.552 121.223 0.204 0.000 2.464 220 L HA 0.158 4.434 4.340 -0.106 0.000 0.264 220 L C 0.734 177.690 176.870 0.144 0.000 1.199 220 L CA -0.558 54.361 54.840 0.131 0.000 0.818 220 L CB -0.273 41.830 42.059 0.073 0.000 1.102 220 L HN 0.397 nan 8.230 nan 0.000 0.473 221 Y N 1.847 122.091 120.300 -0.092 0.000 2.404 221 Y HA 0.398 4.872 4.550 -0.126 0.000 0.344 221 Y C -0.928 174.869 175.900 -0.171 0.000 0.995 221 Y CA -0.351 57.731 58.100 -0.030 0.000 1.201 221 Y CB 0.293 38.739 38.460 -0.023 0.000 1.151 221 Y HN 0.180 nan 8.280 nan 0.000 0.517 222 F N 3.932 123.557 119.950 -0.540 0.000 2.546 222 F HA 0.664 5.153 4.527 -0.064 0.000 0.320 222 F C 0.222 175.652 175.800 -0.616 0.000 1.076 222 F CA -1.165 56.652 58.000 -0.305 0.000 0.928 222 F CB 1.453 40.432 39.000 -0.033 0.000 1.189 222 F HN 0.642 nan 8.300 nan 0.000 0.465 223 A N 3.769 126.576 122.820 -0.022 0.000 2.545 223 A HA 0.379 4.635 4.320 -0.106 0.000 0.253 223 A C -2.426 175.208 177.584 0.084 0.000 1.074 223 A CA -0.985 51.077 52.037 0.041 0.000 0.760 223 A CB -0.855 18.285 19.000 0.233 0.000 1.005 223 A HN 0.424 nan 8.150 nan 0.000 0.506 224 P HA 0.148 nan 4.420 nan 0.000 0.268 224 P C 0.861 178.275 177.300 0.190 0.000 1.205 224 P CA -0.090 63.070 63.100 0.100 0.000 0.771 224 P CB 0.873 32.631 31.700 0.097 0.000 0.858 225 S N 0.768 116.543 115.700 0.125 0.000 2.419 225 S HA -0.142 4.264 4.470 -0.106 0.000 0.235 225 S C 1.906 176.660 174.600 0.257 0.000 1.019 225 S CA 1.437 59.733 58.200 0.160 0.000 0.982 225 S CB -0.617 62.611 63.200 0.047 0.000 0.789 225 S HN 0.481 nan 8.310 nan 0.000 0.490 226 S N 1.668 117.453 115.700 0.141 0.000 2.402 226 S HA -0.037 4.370 4.470 -0.106 0.000 0.233 226 S C 1.482 176.104 174.600 0.038 0.000 1.030 226 S CA 0.862 59.109 58.200 0.078 0.000 1.003 226 S CB -0.416 62.812 63.200 0.046 0.000 0.813 226 S HN 0.481 nan 8.310 nan 0.000 0.477 227 L N 0.016 121.244 121.223 0.008 0.000 2.622 227 L HA 0.089 4.365 4.340 -0.106 0.000 0.233 227 L C -0.455 176.044 176.870 -0.618 0.000 1.156 227 L CA 0.356 54.997 54.840 -0.332 0.000 0.866 227 L CB -0.381 41.353 42.059 -0.541 0.000 0.980 227 L HN 0.202 nan 8.230 nan 0.000 0.448 228 F N -1.742 118.162 119.950 -0.076 0.000 2.577 228 F HA 0.317 4.776 4.527 -0.114 0.000 0.318 228 F C 0.341 176.086 175.800 -0.091 0.000 1.065 228 F CA -1.446 56.508 58.000 -0.076 0.000 0.929 228 F CB 0.873 39.833 39.000 -0.067 0.000 1.237 228 F HN -0.228 nan 8.300 nan 0.000 0.468 229 D N 3.200 123.644 120.400 0.073 0.000 2.517 229 D HA 0.192 4.769 4.640 -0.106 0.000 0.220 229 D C 0.033 176.209 176.300 -0.207 0.000 1.158 229 D CA 0.126 54.094 54.000 -0.054 0.000 0.992 229 D CB 0.511 41.274 40.800 -0.063 0.000 1.058 229 D HN 0.390 nan 8.370 nan 0.000 0.516 230 L N 3.464 124.553 121.223 -0.224 0.000 2.450 230 L HA 0.001 4.278 4.340 -0.106 0.000 0.256 230 L C 0.045 176.441 176.870 -0.790 0.000 1.374 230 L CA -0.042 54.489 54.840 -0.516 0.000 1.210 230 L CB -1.121 40.841 42.059 -0.162 0.000 1.394 230 L HN 0.240 nan 8.230 nan 0.000 0.438 231 N N -0.899 117.082 118.700 -1.198 0.000 2.504 231 N HA 0.192 4.868 4.740 -0.106 0.000 0.268 231 N C -0.092 175.018 175.510 -0.667 0.000 1.184 231 N CA -0.861 51.746 53.050 -0.739 0.000 0.875 231 N CB 0.460 38.791 38.487 -0.259 0.000 1.630 231 N HN -0.117 nan 8.380 nan 0.000 0.486 232 F N -0.129 119.795 119.950 -0.044 0.000 2.583 232 F HA -0.074 4.391 4.527 -0.104 0.000 0.297 232 F C 2.397 178.267 175.800 0.117 0.000 1.131 232 F CA 1.020 59.173 58.000 0.255 0.000 1.467 232 F CB -0.063 39.089 39.000 0.253 0.000 1.097 232 F HN 0.752 nan 8.300 nan 0.000 0.586 233 Q N 0.757 120.643 119.800 0.143 0.000 1.984 233 Q HA -0.066 4.210 4.340 -0.106 0.000 0.196 233 Q C 2.263 178.301 176.000 0.064 0.000 0.975 233 Q CA 1.832 57.691 55.803 0.093 0.000 0.827 233 Q CB -0.502 28.260 28.738 0.040 0.000 0.894 233 Q HN 0.201 nan 8.270 nan 0.000 0.438 234 A N -0.510 122.307 122.820 -0.005 0.000 2.066 234 A HA 0.266 4.522 4.320 -0.106 0.000 0.218 234 A C 1.629 179.251 177.584 0.063 0.000 1.157 234 A CA 1.060 53.100 52.037 0.005 0.000 0.670 234 A CB -0.801 18.173 19.000 -0.044 0.000 0.804 234 A HN 0.981 nan 8.150 nan 0.000 0.453 235 G N -2.492 106.371 108.800 0.105 0.000 2.132 235 G HA2 -0.159 3.737 3.960 -0.106 0.000 0.228 235 G HA3 -0.159 3.737 3.960 -0.106 0.000 0.228 235 G C 0.282 175.444 174.900 0.437 0.000 1.000 235 G CA -0.209 45.066 45.100 0.291 0.000 0.693 235 G HN 0.948 nan 8.290 nan 0.000 0.515 236 F N -2.196 117.751 119.950 -0.005 0.000 2.983 236 F HA -0.176 4.286 4.527 -0.108 0.000 0.288 236 F C 0.943 176.820 175.800 0.129 0.000 0.980 236 F CA 0.911 58.917 58.000 0.011 0.000 0.965 236 F CB -1.772 37.176 39.000 -0.087 0.000 0.967 236 F HN 0.415 nan 8.300 nan 0.000 0.800 237 L N 0.412 121.783 121.223 0.247 0.000 2.334 237 L HA 0.541 4.818 4.340 -0.106 0.000 0.270 237 L C 0.504 177.473 176.870 0.165 0.000 1.018 237 L CA -1.254 53.729 54.840 0.238 0.000 0.811 237 L CB 1.615 43.745 42.059 0.119 0.000 1.271 237 L HN 0.179 nan 8.230 nan 0.000 0.443 238 L N 2.543 123.760 121.223 -0.010 0.000 2.534 238 L HA 0.096 4.372 4.340 -0.106 0.000 0.271 238 L C 0.204 176.928 176.870 -0.243 0.000 1.178 238 L CA 0.059 54.616 54.840 -0.472 0.000 0.907 238 L CB 0.340 42.122 42.059 -0.461 0.000 1.164 238 L HN 0.557 nan 8.230 nan 0.000 0.482 239 M N 5.221 124.668 119.600 -0.255 0.000 2.240 239 M HA -0.094 4.323 4.480 -0.106 0.000 0.346 239 M C 1.374 177.605 176.300 -0.115 0.000 1.236 239 M CA 0.543 55.758 55.300 -0.140 0.000 0.986 239 M CB 0.191 32.714 32.600 -0.128 0.000 1.786 239 M HN 0.609 nan 8.290 nan 0.000 0.457 240 K N 2.333 122.690 120.400 -0.072 0.000 2.059 240 K HA -0.248 4.008 4.320 -0.106 0.000 0.212 240 K C 1.554 178.119 176.600 -0.058 0.000 1.050 240 K CA 2.231 58.486 56.287 -0.055 0.000 0.927 240 K CB -0.204 32.275 32.500 -0.035 0.000 0.714 240 K HN 0.629 nan 8.250 nan 0.000 0.447 241 E N 0.761 120.926 120.200 -0.058 0.000 2.038 241 E HA -0.159 4.127 4.350 -0.106 0.000 0.195 241 E C 2.087 178.648 176.600 -0.066 0.000 1.000 241 E CA 1.307 57.676 56.400 -0.052 0.000 0.803 241 E CB -0.568 29.104 29.700 -0.046 0.000 0.750 241 E HN 0.015 nan 8.360 nan 0.000 0.448 242 V N 1.439 121.297 119.914 -0.094 0.000 2.392 242 V HA -0.329 3.728 4.120 -0.106 0.000 0.249 242 V C 2.271 178.300 176.094 -0.108 0.000 1.059 242 V CA 2.124 64.355 62.300 -0.116 0.000 1.051 242 V CB -0.726 30.982 31.823 -0.191 0.000 0.658 242 V HN 0.287 nan 8.190 nan 0.000 0.455 243 Q N -0.427 119.309 119.800 -0.106 0.000 2.046 243 Q HA -0.247 4.029 4.340 -0.106 0.000 0.200 243 Q C 2.297 178.265 176.000 -0.054 0.000 0.975 243 Q CA 1.667 57.421 55.803 -0.082 0.000 0.836 243 Q CB -0.201 28.496 28.738 -0.069 0.000 0.896 243 Q HN 0.632 nan 8.270 nan 0.000 0.428 244 E N 1.449 121.620 120.200 -0.048 0.000 2.026 244 E HA -0.254 4.032 4.350 -0.106 0.000 0.206 244 E C 1.694 178.274 176.600 -0.033 0.000 1.028 244 E CA 2.036 58.415 56.400 -0.035 0.000 0.845 244 E CB -0.020 29.661 29.700 -0.033 0.000 0.772 244 E HN 0.324 nan 8.360 nan 0.000 0.462 245 E N -0.267 119.911 120.200 -0.036 0.000 2.033 245 E HA -0.244 4.042 4.350 -0.106 0.000 0.199 245 E C 2.203 178.787 176.600 -0.027 0.000 1.011 245 E CA 1.349 57.731 56.400 -0.030 0.000 0.815 245 E CB -0.206 29.475 29.700 -0.031 0.000 0.755 245 E HN 0.206 nan 8.360 nan 0.000 0.451 246 Q N 0.655 120.434 119.800 -0.035 0.000 2.389 246 Q HA -0.212 4.064 4.340 -0.106 0.000 0.213 246 Q C 1.829 177.818 176.000 -0.019 0.000 0.989 246 Q CA 1.148 56.935 55.803 -0.026 0.000 0.891 246 Q CB -0.210 28.503 28.738 -0.041 0.000 0.923 246 Q HN 0.216 nan 8.270 nan 0.000 0.455 247 K N 0.660 121.046 120.400 -0.022 0.000 2.147 247 K HA -0.123 4.133 4.320 -0.106 0.000 0.205 247 K C 1.386 177.974 176.600 -0.020 0.000 1.049 247 K CA 1.049 57.325 56.287 -0.019 0.000 0.936 247 K CB 0.173 32.661 32.500 -0.020 0.000 0.722 247 K HN 0.083 nan 8.250 nan 0.000 0.446 248 K N 0.231 120.619 120.400 -0.019 0.000 2.487 248 K HA 0.014 4.270 4.320 -0.106 0.000 0.192 248 K C 0.319 176.906 176.600 -0.022 0.000 1.027 248 K CA -0.051 56.224 56.287 -0.021 0.000 1.054 248 K CB 0.079 32.568 32.500 -0.018 0.000 0.824 248 K HN 0.038 nan 8.250 nan 0.000 0.510 249 N N 1.951 120.642 118.700 -0.015 0.000 2.455 249 N HA 0.010 4.686 4.740 -0.106 0.000 0.280 249 N C 0.365 175.857 175.510 -0.030 0.000 1.055 249 N CA 0.113 53.160 53.050 -0.006 0.000 0.961 249 N CB 1.484 39.984 38.487 0.023 0.000 1.121 249 N HN 0.020 nan 8.380 nan 0.000 0.476 250 K N 2.737 123.088 120.400 -0.082 0.000 2.167 250 K HA 0.026 4.282 4.320 -0.106 0.000 0.203 250 K C -0.177 176.281 176.600 -0.237 0.000 1.052 250 K CA 0.802 56.964 56.287 -0.208 0.000 0.956 250 K CB 0.162 32.446 32.500 -0.360 0.000 0.735 250 K HN 0.307 nan 8.250 nan 0.000 0.451 251 F N 0.526 120.473 119.950 -0.005 0.000 2.403 251 F HA 0.420 4.946 4.527 -0.001 0.000 0.326 251 F C 1.249 177.056 175.800 0.011 0.000 1.081 251 F CA -0.684 57.316 58.000 0.001 0.000 1.041 251 F CB 1.103 40.096 39.000 -0.011 0.000 1.234 251 F HN 0.010 nan 8.300 nan 0.000 0.503 252 G N 0.991 109.965 108.800 0.290 0.000 2.535 252 G HA2 0.387 4.284 3.960 -0.106 0.000 0.282 252 G HA3 0.387 4.284 3.960 -0.106 0.000 0.282 252 G C 0.586 175.576 174.900 0.150 0.000 1.350 252 G CA -0.488 44.717 45.100 0.174 0.000 1.039 252 G HN 0.614 nan 8.290 nan 0.000 0.509 253 L N -0.493 120.822 121.223 0.153 0.000 2.187 253 L HA 0.227 4.503 4.340 -0.106 0.000 0.197 253 L C 1.550 178.564 176.870 0.239 0.000 1.090 253 L CA 0.971 55.944 54.840 0.222 0.000 0.781 253 L CB -0.432 41.801 42.059 0.291 0.000 0.956 253 L HN 0.609 nan 8.230 nan 0.000 0.463 254 S N -2.398 113.407 115.700 0.174 0.000 2.704 254 S HA 0.373 4.779 4.470 -0.106 0.000 0.296 254 S C 0.709 175.153 174.600 -0.261 0.000 1.138 254 S CA -0.701 57.508 58.200 0.015 0.000 0.875 254 S CB 1.763 65.033 63.200 0.116 0.000 1.151 254 S HN -0.132 nan 8.310 nan 0.000 0.500 255 V N 1.318 120.934 119.914 -0.498 0.000 2.252 255 V HA -0.115 3.941 4.120 -0.106 0.000 0.249 255 V C 2.674 178.252 176.094 -0.859 0.000 1.056 255 V CA 2.646 64.586 62.300 -0.600 0.000 1.022 255 V CB -1.609 29.880 31.823 -0.556 0.000 0.641 255 V HN 1.059 nan 8.190 nan 0.000 0.445 256 G N -1.493 106.187 108.800 -1.868 0.000 2.448 256 G HA2 -0.160 3.736 3.960 -0.106 0.000 0.218 256 G HA3 -0.160 3.736 3.960 -0.106 0.000 0.218 256 G C 0.761 175.284 174.900 -0.629 0.000 1.135 256 G CA 0.300 44.677 45.100 -1.204 0.000 0.784 256 G HN 0.692 nan 8.290 nan 0.000 0.543 257 H N -0.572 118.314 119.070 -0.306 0.000 2.452 257 H HA 0.258 4.748 4.556 -0.111 0.000 0.240 257 H C 1.117 176.341 175.328 -0.174 0.000 1.498 257 H CA -0.412 55.537 56.048 -0.165 0.000 1.142 257 H CB 0.132 29.917 29.762 0.038 0.000 1.599 257 H HN 0.607 nan 8.280 nan 0.000 0.527 258 H N -0.594 118.467 119.070 -0.016 0.000 2.547 258 H HA 0.036 4.520 4.556 -0.120 0.000 0.272 258 H C 1.025 176.380 175.328 0.045 0.000 0.989 258 H CA 0.146 56.193 56.048 -0.001 0.000 1.214 258 H CB -0.095 29.639 29.762 -0.047 0.000 1.389 258 H HN 0.333 nan 8.280 nan 0.000 0.577 259 L N 0.286 121.341 121.223 -0.279 0.000 3.905 259 L HA -0.318 3.958 4.340 -0.106 0.000 0.437 259 L C 1.609 178.515 176.870 0.059 0.000 1.152 259 L CA 0.755 55.534 54.840 -0.102 0.000 0.935 259 L CB -1.788 40.263 42.059 -0.014 0.000 1.841 259 L HN 0.881 nan 8.230 nan 0.000 0.998 260 G N -1.693 107.291 108.800 0.308 0.000 2.212 260 G HA2 -0.306 3.591 3.960 -0.106 0.000 0.266 260 G HA3 -0.306 3.591 3.960 -0.106 0.000 0.266 260 G C 0.563 175.576 174.900 0.188 0.000 0.978 260 G CA 0.904 46.184 45.100 0.301 0.000 0.632 260 G HN 0.496 nan 8.290 nan 0.000 0.537 261 K N 0.621 121.128 120.400 0.180 0.000 2.520 261 K HA 0.590 4.846 4.320 -0.106 0.000 0.256 261 K C 0.938 177.620 176.600 0.136 0.000 1.033 261 K CA 0.050 56.403 56.287 0.110 0.000 1.007 261 K CB 0.404 32.957 32.500 0.088 0.000 1.330 261 K HN 0.415 nan 8.250 nan 0.000 0.507 262 S N 0.585 116.366 115.700 0.136 0.000 2.549 262 S HA 0.220 4.626 4.470 -0.106 0.000 0.279 262 S C 0.424 175.223 174.600 0.333 0.000 1.321 262 S CA -0.705 57.624 58.200 0.216 0.000 1.054 262 S CB -0.151 63.196 63.200 0.244 0.000 0.899 262 S HN 0.352 nan 8.310 nan 0.000 0.497 263 I N 4.126 124.800 120.570 0.172 0.000 2.533 263 I HA 0.134 4.240 4.170 -0.106 0.000 0.284 263 I C -1.193 174.899 176.117 -0.041 0.000 1.109 263 I CA -1.875 59.471 61.300 0.076 0.000 1.412 263 I CB 0.211 38.212 38.000 0.001 0.000 1.396 263 I HN 0.497 nan 8.210 nan 0.000 0.543 264 P HA -0.306 nan 4.420 nan 0.000 0.223 264 P C 0.292 177.336 177.300 -0.426 0.000 0.816 264 P CA 2.140 64.931 63.100 -0.515 0.000 1.074 264 P CB 0.254 31.781 31.700 -0.289 0.000 0.700 265 A N -3.152 119.530 122.820 -0.230 0.000 4.275 265 A HA 0.214 4.471 4.320 -0.106 0.000 0.123 265 A C -0.845 176.691 177.584 -0.080 0.000 1.214 265 A CA -0.216 51.733 52.037 -0.147 0.000 2.194 265 A CB -0.653 18.251 19.000 -0.160 0.000 2.778 265 A HN 0.082 nan 8.150 nan 0.000 1.200 266 D N 2.248 122.613 120.400 -0.058 0.000 2.982 266 D HA 0.036 4.612 4.640 -0.106 0.000 0.238 266 D C 0.915 177.200 176.300 -0.026 0.000 1.168 266 D CA -0.014 53.971 54.000 -0.024 0.000 0.947 266 D CB -0.300 40.494 40.800 -0.010 0.000 1.147 266 D HN 0.489 nan 8.370 nan 0.000 0.450 267 N N 0.710 119.385 118.700 -0.041 0.000 2.192 267 N HA -0.212 4.465 4.740 -0.106 0.000 0.188 267 N C 1.010 176.497 175.510 -0.039 0.000 1.013 267 N CA 1.119 54.146 53.050 -0.037 0.000 0.863 267 N CB 0.350 38.815 38.487 -0.036 0.000 0.990 267 N HN 0.194 nan 8.380 nan 0.000 0.430 268 Q N -0.362 119.442 119.800 0.006 0.000 2.319 268 Q HA 0.259 4.535 4.340 -0.106 0.000 0.209 268 Q C 1.613 177.641 176.000 0.048 0.000 0.884 268 Q CA -0.052 55.779 55.803 0.046 0.000 0.938 268 Q CB 0.835 29.654 28.738 0.135 0.000 1.098 268 Q HN 0.520 nan 8.270 nan 0.000 0.517 269 I N -0.799 119.789 120.570 0.030 0.000 3.445 269 I HA 0.082 4.189 4.170 -0.106 0.000 0.288 269 I C 0.643 176.773 176.117 0.022 0.000 1.198 269 I CA 0.271 61.588 61.300 0.028 0.000 1.417 269 I CB 0.720 38.740 38.000 0.032 0.000 1.205 269 I HN -0.159 nan 8.210 nan 0.000 0.448 270 K N 1.730 122.138 120.400 0.014 0.000 2.345 270 K HA 0.619 4.875 4.320 -0.106 0.000 0.255 270 K C -0.936 175.673 176.600 0.015 0.000 0.934 270 K CA -0.587 55.708 56.287 0.014 0.000 0.801 270 K CB 2.024 34.527 32.500 0.005 0.000 1.137 270 K HN 0.009 nan 8.250 nan 0.000 0.424 271 A N 4.254 127.091 122.820 0.030 0.000 2.343 271 A HA 0.530 4.786 4.320 -0.106 0.000 0.305 271 A C -0.205 177.398 177.584 0.031 0.000 1.308 271 A CA -0.082 51.980 52.037 0.042 0.000 0.949 271 A CB 0.039 19.074 19.000 0.059 0.000 1.148 271 A HN 0.924 nan 8.150 nan 0.000 0.545 272 R N 1.461 121.975 120.500 0.022 0.000 3.135 272 R HA 0.478 4.755 4.340 -0.106 0.000 0.276 272 R C -1.647 174.636 176.300 -0.029 0.000 0.925 272 R CA -0.434 55.668 56.100 0.003 0.000 0.809 272 R CB 0.539 30.835 30.300 -0.006 0.000 1.511 272 R HN 0.649 nan 8.270 nan 0.000 0.486 273 K N 0.000 120.368 120.400 -0.054 0.000 2.780 273 K HA 0.000 4.256 4.320 -0.106 0.000 0.191 273 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 273 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543