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 1dxo_1_A 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 0.000 175.564 176.094 -0.883 0.000 1.182 1 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 1 V CB 0.000 31.677 31.823 -0.244 0.000 1.184 2 G N -0.534 107.272 108.800 -1.657 0.000 2.682 2 G HA2 0.689 4.513 3.960 -0.228 0.000 0.300 2 G HA3 0.689 4.513 3.960 -0.228 0.000 0.300 2 G C -0.460 173.385 174.900 -1.758 0.000 1.391 2 G CA -0.047 43.974 45.100 -1.797 0.000 0.990 2 G HN 0.875 nan 8.290 nan 0.000 0.501 3 R N 0.081 119.921 120.500 -1.100 0.000 2.568 3 R HA 0.183 4.387 4.340 -0.228 0.000 0.254 3 R C 0.250 176.413 176.300 -0.228 0.000 0.925 3 R CA -0.240 55.360 56.100 -0.834 0.000 1.025 3 R CB 1.176 31.190 30.300 -0.478 0.000 1.428 3 R HN 0.322 nan 8.270 nan 0.000 0.573 4 R N 1.136 121.613 120.500 -0.039 0.000 2.387 4 R HA 0.618 4.821 4.340 -0.228 0.000 0.314 4 R C -1.053 175.444 176.300 0.328 0.000 0.958 4 R CA -0.330 55.872 56.100 0.170 0.000 0.846 4 R CB 2.165 32.499 30.300 0.056 0.000 1.147 4 R HN -0.002 nan 8.270 nan 0.000 0.447 5 A N 3.208 126.172 122.820 0.240 0.000 2.401 5 A HA 0.631 4.814 4.320 -0.228 0.000 0.310 5 A C -1.520 176.060 177.584 -0.007 0.000 1.075 5 A CA -0.678 51.398 52.037 0.065 0.000 0.746 5 A CB 1.614 20.504 19.000 -0.183 0.000 1.277 5 A HN 0.543 nan 8.150 nan 0.000 0.425 6 L N 2.185 123.381 121.223 -0.045 0.000 2.362 6 L HA 0.777 4.981 4.340 -0.228 0.000 0.275 6 L C -1.310 175.449 176.870 -0.185 0.000 0.998 6 L CA -0.288 54.504 54.840 -0.080 0.000 0.820 6 L CB 1.305 43.345 42.059 -0.032 0.000 1.270 6 L HN 0.570 nan 8.230 nan 0.000 0.415 7 I N 5.817 126.270 120.570 -0.196 0.000 2.382 7 I HA 0.363 4.397 4.170 -0.228 0.000 0.285 7 I C -0.803 175.144 176.117 -0.283 0.000 1.007 7 I CA -0.802 60.355 61.300 -0.237 0.000 1.142 7 I CB 1.796 39.693 38.000 -0.172 0.000 1.289 7 I HN 0.245 nan 8.210 nan 0.000 0.453 8 V N 7.122 126.785 119.914 -0.418 0.000 2.348 8 V HA 0.284 4.267 4.120 -0.228 0.000 0.270 8 V C -0.134 175.811 176.094 -0.248 0.000 1.037 8 V CA -0.520 61.499 62.300 -0.469 0.000 0.872 8 V CB 1.322 32.660 31.823 -0.808 0.000 1.002 8 V HN 0.430 nan 8.190 nan 0.000 0.464 9 L N 5.212 126.328 121.223 -0.177 0.000 2.295 9 L HA 0.844 5.048 4.340 -0.228 0.000 0.285 9 L C 0.355 177.233 176.870 0.013 0.000 1.035 9 L CA -0.058 54.763 54.840 -0.031 0.000 0.806 9 L CB 1.509 43.568 42.059 -0.001 0.000 1.214 9 L HN 0.638 nan 8.230 nan 0.000 0.426 10 A N 4.880 127.776 122.820 0.127 0.000 3.064 10 A HA 0.537 4.720 4.320 -0.228 0.000 0.339 10 A C -0.943 176.847 177.584 0.344 0.000 1.078 10 A CA -0.327 51.818 52.037 0.179 0.000 0.869 10 A CB -0.511 18.514 19.000 0.042 0.000 1.067 10 A HN 0.784 nan 8.150 nan 0.000 0.480 11 H N 0.509 119.752 119.070 0.289 0.000 3.086 11 H HA 0.270 4.687 4.556 -0.232 0.000 0.353 11 H C 0.660 175.874 175.328 -0.190 0.000 1.134 11 H CA 0.304 56.400 56.048 0.079 0.000 1.248 11 H CB 2.418 32.212 29.762 0.053 0.000 1.878 11 H HN 0.433 nan 8.280 nan 0.000 0.527 12 S N 2.338 117.602 115.700 -0.727 0.000 2.470 12 S HA 0.049 4.382 4.470 -0.228 0.000 0.225 12 S C 0.174 174.675 174.600 -0.164 0.000 1.006 12 S CA 0.065 57.788 58.200 -0.795 0.000 0.934 12 S CB 0.332 62.802 63.200 -1.216 0.000 0.778 12 S HN 0.441 nan 8.310 nan 0.000 0.517 13 E N 1.726 122.018 120.200 0.153 0.000 2.174 13 E HA 0.270 4.483 4.350 -0.228 0.000 0.282 13 E C 0.261 176.760 176.600 -0.168 0.000 0.992 13 E CA -0.353 56.044 56.400 -0.005 0.000 0.803 13 E CB 1.208 30.944 29.700 0.060 0.000 1.090 13 E HN 0.338 nan 8.360 nan 0.000 0.396 14 R N 1.813 122.112 120.500 -0.334 0.000 2.323 14 R HA -0.040 4.163 4.340 -0.228 0.000 0.198 14 R C 0.764 176.761 176.300 -0.506 0.000 0.988 14 R CA 1.107 56.732 56.100 -0.790 0.000 1.041 14 R CB 0.149 29.995 30.300 -0.756 0.000 0.926 14 R HN 0.473 nan 8.270 nan 0.000 0.476 15 T N -2.528 111.879 114.554 -0.245 0.000 3.054 15 T HA 0.093 4.306 4.350 -0.228 0.000 0.255 15 T C 0.825 175.472 174.700 -0.088 0.000 1.035 15 T CA -0.027 61.996 62.100 -0.128 0.000 0.941 15 T CB 0.213 69.028 68.868 -0.089 0.000 1.026 15 T HN 0.144 nan 8.240 nan 0.000 0.533 16 S N 0.661 116.260 115.700 -0.168 0.000 2.596 16 S HA 0.358 4.691 4.470 -0.228 0.000 0.260 16 S C 0.667 175.215 174.600 -0.086 0.000 1.336 16 S CA -0.769 57.290 58.200 -0.235 0.000 0.993 16 S CB 0.241 62.917 63.200 -0.873 0.000 0.923 16 S HN 0.134 nan 8.310 nan 0.000 0.567 17 F N 1.534 121.374 119.950 -0.183 0.000 2.259 17 F HA 0.003 4.391 4.527 -0.231 0.000 0.298 17 F C 2.138 177.860 175.800 -0.131 0.000 1.088 17 F CA 1.213 59.140 58.000 -0.122 0.000 1.358 17 F CB -0.642 38.287 39.000 -0.117 0.000 1.040 17 F HN 0.616 nan 8.300 nan 0.000 0.505 18 N N -0.366 118.250 118.700 -0.140 0.000 2.036 18 N HA -0.308 4.295 4.740 -0.228 0.000 0.195 18 N C 1.913 177.315 175.510 -0.181 0.000 1.037 18 N CA 1.989 54.937 53.050 -0.169 0.000 0.855 18 N CB -0.918 37.502 38.487 -0.111 0.000 1.033 18 N HN 0.388 nan 8.380 nan 0.000 0.423 19 Y N 1.715 121.859 120.300 -0.261 0.000 2.165 19 Y HA -0.192 4.221 4.550 -0.227 0.000 0.286 19 Y C 2.418 178.197 175.900 -0.202 0.000 1.155 19 Y CA 1.670 59.659 58.100 -0.185 0.000 1.164 19 Y CB -0.459 37.900 38.460 -0.168 0.000 0.978 19 Y HN 0.089 nan 8.280 nan 0.000 0.513 20 A N -0.007 122.710 122.820 -0.171 0.000 1.902 20 A HA -0.219 3.964 4.320 -0.228 0.000 0.217 20 A C 2.227 179.580 177.584 -0.385 0.000 1.181 20 A CA 1.979 53.848 52.037 -0.281 0.000 0.623 20 A CB -0.684 18.082 19.000 -0.389 0.000 0.818 20 A HN 0.481 nan 8.150 nan 0.000 0.443 21 M N -0.495 118.806 119.600 -0.499 0.000 2.159 21 M HA -0.105 4.238 4.480 -0.228 0.000 0.263 21 M C 2.128 178.369 176.300 -0.099 0.000 1.063 21 M CA 1.545 56.647 55.300 -0.330 0.000 1.110 21 M CB -0.837 31.513 32.600 -0.418 0.000 1.374 21 M HN 0.456 nan 8.290 nan 0.000 0.411 22 K N 0.520 120.794 120.400 -0.211 0.000 2.103 22 K HA -0.135 4.049 4.320 -0.228 0.000 0.204 22 K C 1.614 178.059 176.600 -0.258 0.000 1.052 22 K CA 1.126 57.288 56.287 -0.208 0.000 0.945 22 K CB 0.062 32.380 32.500 -0.304 0.000 0.722 22 K HN 0.206 nan 8.250 nan 0.000 0.443 23 E N 0.578 120.569 120.200 -0.348 0.000 2.106 23 E HA -0.092 4.121 4.350 -0.228 0.000 0.192 23 E C 1.916 178.408 176.600 -0.180 0.000 0.984 23 E CA 1.011 57.242 56.400 -0.281 0.000 0.806 23 E CB -0.198 29.339 29.700 -0.271 0.000 0.750 23 E HN 0.371 nan 8.360 nan 0.000 0.458 24 A N 1.541 124.272 122.820 -0.148 0.000 1.877 24 A HA -0.101 4.082 4.320 -0.228 0.000 0.216 24 A C 2.432 179.906 177.584 -0.183 0.000 1.186 24 A CA 2.119 54.089 52.037 -0.112 0.000 0.620 24 A CB -0.636 18.352 19.000 -0.021 0.000 0.822 24 A HN 0.267 nan 8.150 nan 0.000 0.443 25 A N -0.045 122.665 122.820 -0.183 0.000 1.865 25 A HA 0.114 4.297 4.320 -0.228 0.000 0.217 25 A C 2.557 179.964 177.584 -0.295 0.000 1.191 25 A CA 2.405 54.242 52.037 -0.333 0.000 0.623 25 A CB -1.206 17.704 19.000 -0.151 0.000 0.826 25 A HN 1.132 nan 8.150 nan 0.000 0.444 26 A N -0.233 122.459 122.820 -0.214 0.000 1.908 26 A HA 0.100 4.284 4.320 -0.228 0.000 0.218 26 A C 2.533 180.023 177.584 -0.156 0.000 1.181 26 A CA 2.439 54.367 52.037 -0.181 0.000 0.627 26 A CB -1.107 17.800 19.000 -0.154 0.000 0.818 26 A HN 1.115 nan 8.150 nan 0.000 0.445 27 A N -0.206 122.526 122.820 -0.146 0.000 1.858 27 A HA 0.160 4.343 4.320 -0.228 0.000 0.216 27 A C 2.559 180.070 177.584 -0.121 0.000 1.190 27 A CA 2.293 54.263 52.037 -0.112 0.000 0.617 27 A CB -1.189 17.752 19.000 -0.098 0.000 0.827 27 A HN 1.102 nan 8.150 nan 0.000 0.443 28 A N -0.632 122.084 122.820 -0.173 0.000 1.851 28 A HA -0.079 4.104 4.320 -0.228 0.000 0.216 28 A C 2.092 179.572 177.584 -0.173 0.000 1.195 28 A CA 1.882 53.806 52.037 -0.187 0.000 0.622 28 A CB -0.751 18.074 19.000 -0.292 0.000 0.831 28 A HN 0.421 nan 8.150 nan 0.000 0.444 29 L N -0.068 120.998 121.223 -0.262 0.000 2.012 29 L HA -0.180 4.024 4.340 -0.228 0.000 0.210 29 L C 2.457 179.314 176.870 -0.021 0.000 1.073 29 L CA 2.139 56.803 54.840 -0.293 0.000 0.748 29 L CB -0.661 41.089 42.059 -0.516 0.000 0.891 29 L HN 0.373 nan 8.230 nan 0.000 0.431 30 K N -0.643 119.734 120.400 -0.038 0.000 2.032 30 K HA -0.224 3.959 4.320 -0.228 0.000 0.209 30 K C 2.080 178.701 176.600 0.035 0.000 1.048 30 K CA 1.578 57.877 56.287 0.022 0.000 0.927 30 K CB -0.197 32.293 32.500 -0.017 0.000 0.712 30 K HN 0.294 nan 8.250 nan 0.000 0.441 31 K N 0.707 121.109 120.400 0.003 0.000 2.103 31 K HA -0.114 4.069 4.320 -0.228 0.000 0.207 31 K C 1.717 178.337 176.600 0.034 0.000 1.048 31 K CA 0.993 57.284 56.287 0.006 0.000 0.930 31 K CB 0.056 32.546 32.500 -0.016 0.000 0.716 31 K HN -0.071 nan 8.250 nan 0.000 0.444 32 K N -0.366 120.082 120.400 0.079 0.000 2.525 32 K HA 0.014 4.197 4.320 -0.228 0.000 0.192 32 K C 1.062 177.732 176.600 0.118 0.000 1.029 32 K CA 0.781 57.143 56.287 0.124 0.000 1.029 32 K CB 0.606 33.233 32.500 0.210 0.000 0.814 32 K HN 0.472 nan 8.250 nan 0.000 0.503 33 G N 0.115 108.975 108.800 0.100 0.000 2.213 33 G HA2 -0.211 3.612 3.960 -0.228 0.000 0.226 33 G HA3 -0.211 3.612 3.960 -0.228 0.000 0.226 33 G C -0.052 174.871 174.900 0.038 0.000 0.992 33 G CA -0.169 44.945 45.100 0.024 0.000 0.632 33 G HN 0.185 nan 8.290 nan 0.000 0.511 34 W N 1.524 122.766 121.300 -0.096 0.000 2.042 34 W HA 0.545 5.070 4.660 -0.224 0.000 0.358 34 W C 0.890 177.355 176.519 -0.089 0.000 1.325 34 W CA 0.044 57.324 57.345 -0.109 0.000 1.311 34 W CB 0.336 29.723 29.460 -0.122 0.000 1.210 34 W HN 0.103 nan 8.180 nan 0.000 0.620 35 E N 0.701 121.024 120.200 0.205 0.000 2.133 35 E HA 0.349 4.562 4.350 -0.228 0.000 0.274 35 E C -1.245 175.414 176.600 0.099 0.000 0.930 35 E CA -0.702 55.756 56.400 0.096 0.000 0.770 35 E CB 1.720 31.450 29.700 0.050 0.000 1.104 35 E HN 0.035 nan 8.360 nan 0.000 0.403 36 V N 4.192 124.129 119.914 0.038 0.000 2.334 36 V HA 0.228 4.211 4.120 -0.228 0.000 0.281 36 V C 0.080 176.162 176.094 -0.019 0.000 1.016 36 V CA -0.704 61.589 62.300 -0.011 0.000 0.832 36 V CB 1.400 33.183 31.823 -0.066 0.000 0.999 36 V HN 0.414 nan 8.190 nan 0.000 0.439 37 V N 4.809 124.714 119.914 -0.016 0.000 2.713 37 V HA 0.545 4.529 4.120 -0.228 0.000 0.307 37 V C 0.031 176.099 176.094 -0.042 0.000 1.052 37 V CA -0.545 61.748 62.300 -0.011 0.000 0.967 37 V CB 2.109 33.942 31.823 0.016 0.000 1.019 37 V HN 0.936 nan 8.190 nan 0.000 0.459 38 E N 0.885 121.063 120.200 -0.037 0.000 2.359 38 E HA 0.652 4.866 4.350 -0.228 0.000 0.266 38 E C -1.245 175.321 176.600 -0.057 0.000 0.920 38 E CA -0.684 55.675 56.400 -0.068 0.000 0.788 38 E CB 2.181 31.841 29.700 -0.067 0.000 1.279 38 E HN 0.490 nan 8.360 nan 0.000 0.438 39 S N 1.299 116.931 115.700 -0.114 0.000 2.312 39 S HA 0.078 4.412 4.470 -0.228 0.000 0.173 39 S C -1.460 173.043 174.600 -0.162 0.000 1.488 39 S CA -0.580 57.538 58.200 -0.137 0.000 1.239 39 S CB 0.349 63.397 63.200 -0.252 0.000 1.215 39 S HN 0.421 nan 8.310 nan 0.000 0.438 40 D N 3.818 124.186 120.400 -0.052 0.000 2.483 40 D HA 0.171 4.674 4.640 -0.228 0.000 0.220 40 D C 1.481 177.797 176.300 0.026 0.000 1.173 40 D CA -0.285 53.721 54.000 0.010 0.000 0.964 40 D CB 0.235 41.089 40.800 0.089 0.000 1.046 40 D HN 0.434 nan 8.370 nan 0.000 0.517 41 L N 2.658 123.839 121.223 -0.070 0.000 2.021 41 L HA -0.289 3.914 4.340 -0.228 0.000 0.215 41 L C 1.723 178.621 176.870 0.047 0.000 1.074 41 L CA 1.395 56.192 54.840 -0.071 0.000 0.760 41 L CB -0.613 41.297 42.059 -0.249 0.000 0.889 41 L HN 0.453 nan 8.230 nan 0.000 0.433 42 Y N -0.118 120.217 120.300 0.059 0.000 2.133 42 Y HA -0.195 4.217 4.550 -0.231 0.000 0.287 42 Y C 2.699 178.646 175.900 0.077 0.000 1.134 42 Y CA 1.431 59.576 58.100 0.075 0.000 1.133 42 Y CB -0.578 37.920 38.460 0.064 0.000 0.987 42 Y HN 0.112 nan 8.280 nan 0.000 0.502 43 A N -0.300 122.666 122.820 0.243 0.000 1.940 43 A HA -0.243 3.940 4.320 -0.228 0.000 0.219 43 A C 2.132 179.795 177.584 0.132 0.000 1.176 43 A CA 2.023 54.157 52.037 0.162 0.000 0.631 43 A CB -0.793 18.291 19.000 0.141 0.000 0.814 43 A HN 0.511 nan 8.150 nan 0.000 0.446 44 M N -1.646 118.036 119.600 0.136 0.000 2.562 44 M HA 0.037 4.380 4.480 -0.228 0.000 0.257 44 M C 0.667 177.052 176.300 0.141 0.000 1.099 44 M CA 0.641 56.026 55.300 0.141 0.000 1.099 44 M CB -0.316 32.390 32.600 0.177 0.000 1.427 44 M HN 0.626 nan 8.290 nan 0.000 0.489 45 N N 0.629 119.407 118.700 0.129 0.000 2.735 45 N HA -0.215 4.388 4.740 -0.228 0.000 0.248 45 N C -0.439 175.120 175.510 0.082 0.000 1.083 45 N CA -0.447 52.655 53.050 0.086 0.000 0.703 45 N CB -0.683 37.843 38.487 0.064 0.000 1.005 45 N HN 0.254 nan 8.380 nan 0.000 0.550 46 F N 1.715 121.655 119.950 -0.017 0.000 2.602 46 F HA 0.090 4.489 4.527 -0.214 0.000 0.367 46 F C 0.716 176.508 175.800 -0.013 0.000 1.126 46 F CA 0.132 58.137 58.000 0.008 0.000 1.321 46 F CB 0.351 39.367 39.000 0.028 0.000 1.094 46 F HN 0.176 nan 8.300 nan 0.000 0.594 47 N N 7.252 125.381 118.700 -0.951 0.000 2.414 47 N HA 0.323 4.926 4.740 -0.228 0.000 0.256 47 N C -2.146 172.905 175.510 -0.765 0.000 1.029 47 N CA -2.292 50.382 53.050 -0.627 0.000 0.948 47 N CB 1.198 39.419 38.487 -0.444 0.000 1.102 47 N HN 0.304 nan 8.380 nan 0.000 0.496 48 P HA 0.112 nan 4.420 nan 0.000 0.245 48 P C -0.201 177.091 177.300 -0.013 0.000 1.203 48 P CA 0.282 63.406 63.100 0.041 0.000 0.792 48 P CB 0.481 32.249 31.700 0.115 0.000 0.997 49 I N 3.375 123.899 120.570 -0.077 0.000 2.322 49 I HA 0.147 4.181 4.170 -0.228 0.000 0.292 49 I C 1.281 177.355 176.117 -0.071 0.000 1.060 49 I CA -1.501 59.760 61.300 -0.065 0.000 1.309 49 I CB -0.040 37.926 38.000 -0.057 0.000 1.415 49 I HN -0.075 nan 8.210 nan 0.000 0.492 50 I N 4.716 125.221 120.570 -0.109 0.000 2.648 50 I HA 0.421 4.454 4.170 -0.228 0.000 0.284 50 I C 0.484 176.564 176.117 -0.061 0.000 1.153 50 I CA 0.346 61.542 61.300 -0.173 0.000 1.426 50 I CB 0.751 38.375 38.000 -0.628 0.000 1.381 50 I HN 0.709 nan 8.210 nan 0.000 0.571 51 S N 4.294 120.079 115.700 0.142 0.000 2.643 51 S HA 0.428 4.761 4.470 -0.228 0.000 0.270 51 S C 0.506 175.233 174.600 0.211 0.000 1.166 51 S CA -1.013 57.278 58.200 0.151 0.000 0.815 51 S CB 1.538 64.752 63.200 0.023 0.000 1.139 51 S HN 0.871 nan 8.310 nan 0.000 0.472 52 R N 0.502 120.913 120.500 -0.148 0.000 2.328 52 R HA 0.116 4.319 4.340 -0.228 0.000 0.207 52 R C 0.881 177.076 176.300 -0.175 0.000 1.056 52 R CA 0.630 56.435 56.100 -0.493 0.000 1.016 52 R CB -0.532 29.150 30.300 -1.030 0.000 0.872 52 R HN 0.515 nan 8.270 nan 0.000 0.471 53 K N 0.859 121.216 120.400 -0.072 0.000 2.487 53 K HA -0.013 4.170 4.320 -0.228 0.000 0.192 53 K C 0.240 176.845 176.600 0.009 0.000 1.027 53 K CA 0.468 56.730 56.287 -0.042 0.000 1.054 53 K CB 0.278 32.752 32.500 -0.044 0.000 0.824 53 K HN 0.171 nan 8.250 nan 0.000 0.510 54 D N 0.577 121.023 120.400 0.076 0.000 2.363 54 D HA 0.010 4.514 4.640 -0.228 0.000 0.220 54 D C -0.034 176.305 176.300 0.067 0.000 0.994 54 D CA 0.648 54.711 54.000 0.105 0.000 0.890 54 D CB 0.186 41.132 40.800 0.243 0.000 0.906 54 D HN 0.097 nan 8.370 nan 0.000 0.530 55 I N 0.926 121.520 120.570 0.040 0.000 2.359 55 I HA 0.069 4.102 4.170 -0.228 0.000 0.284 55 I C 0.136 176.256 176.117 0.006 0.000 1.018 55 I CA -0.465 60.857 61.300 0.037 0.000 1.173 55 I CB 1.474 39.501 38.000 0.045 0.000 1.326 55 I HN -0.254 nan 8.210 nan 0.000 0.462 56 T N 2.792 117.355 114.554 0.016 0.000 2.855 56 T HA 0.729 4.942 4.350 -0.228 0.000 0.290 56 T C 0.492 175.137 174.700 -0.092 0.000 0.941 56 T CA 0.006 62.092 62.100 -0.023 0.000 1.030 56 T CB 0.184 69.052 68.868 -0.000 0.000 0.935 56 T HN 1.034 nan 8.240 nan 0.000 0.564 57 G N 2.712 111.445 108.800 -0.111 0.000 2.270 57 G HA2 0.077 3.900 3.960 -0.228 0.000 0.268 57 G HA3 0.077 3.900 3.960 -0.228 0.000 0.268 57 G C -1.334 173.489 174.900 -0.127 0.000 1.312 57 G CA -1.216 43.779 45.100 -0.176 0.000 1.050 57 G HN 0.709 nan 8.290 nan 0.000 0.474 58 K N 0.001 120.317 120.400 -0.140 0.000 2.185 58 K HA 0.600 4.784 4.320 -0.228 0.000 0.271 58 K C 0.027 176.611 176.600 -0.027 0.000 1.013 58 K CA -0.257 55.987 56.287 -0.072 0.000 0.943 58 K CB 1.050 33.513 32.500 -0.062 0.000 0.998 58 K HN 0.369 nan 8.250 nan 0.000 0.468 59 L N 2.131 123.358 121.223 0.006 0.000 2.352 59 L HA 0.258 4.462 4.340 -0.228 0.000 0.269 59 L C 1.550 178.451 176.870 0.052 0.000 1.034 59 L CA -0.427 54.448 54.840 0.058 0.000 0.806 59 L CB 1.220 43.339 42.059 0.101 0.000 1.244 59 L HN 0.692 nan 8.230 nan 0.000 0.447 60 K N 0.123 120.561 120.400 0.062 0.000 2.167 60 K HA -0.075 4.108 4.320 -0.228 0.000 0.203 60 K C 0.198 176.826 176.600 0.047 0.000 1.052 60 K CA 1.143 57.456 56.287 0.044 0.000 0.956 60 K CB 0.351 32.871 32.500 0.035 0.000 0.735 60 K HN 0.531 nan 8.250 nan 0.000 0.451 61 D N 0.065 120.508 120.400 0.072 0.000 2.656 61 D HA 0.134 4.637 4.640 -0.228 0.000 0.303 61 D C -2.057 174.314 176.300 0.120 0.000 1.199 61 D CA -1.778 52.267 54.000 0.074 0.000 0.797 61 D CB 1.331 42.164 40.800 0.056 0.000 1.170 61 D HN 0.018 nan 8.370 nan 0.000 0.509 62 P HA -0.140 nan 4.420 nan 0.000 0.219 62 P C 1.193 178.551 177.300 0.095 0.000 1.146 62 P CA 0.730 63.886 63.100 0.095 0.000 0.808 62 P CB 0.438 32.158 31.700 0.034 0.000 0.779 63 A N -0.218 122.647 122.820 0.075 0.000 1.929 63 A HA -0.092 4.091 4.320 -0.228 0.000 0.216 63 A C 1.672 179.307 177.584 0.086 0.000 1.176 63 A CA 0.998 53.074 52.037 0.065 0.000 0.628 63 A CB -0.776 18.250 19.000 0.043 0.000 0.816 63 A HN 0.196 nan 8.150 nan 0.000 0.444 64 N N -0.157 118.601 118.700 0.096 0.000 2.904 64 N HA 0.161 4.765 4.740 -0.228 0.000 0.257 64 N C -1.414 174.170 175.510 0.124 0.000 1.363 64 N CA -0.561 52.543 53.050 0.090 0.000 0.856 64 N CB 0.114 38.631 38.487 0.049 0.000 1.166 64 N HN 0.124 nan 8.380 nan 0.000 0.499 65 F N 2.198 122.165 119.950 0.027 0.000 2.506 65 F HA 0.241 4.631 4.527 -0.229 0.000 0.371 65 F C -0.109 175.722 175.800 0.052 0.000 1.078 65 F CA 0.049 58.070 58.000 0.035 0.000 1.195 65 F CB 0.622 39.647 39.000 0.042 0.000 1.099 65 F HN 0.302 nan 8.300 nan 0.000 0.548 66 Q N 6.245 125.604 119.800 -0.736 0.000 2.347 66 Q HA 0.084 4.288 4.340 -0.228 0.000 0.265 66 Q C 0.073 175.584 176.000 -0.814 0.000 1.024 66 Q CA -0.638 54.807 55.803 -0.597 0.000 0.731 66 Q CB 1.393 29.985 28.738 -0.243 0.000 1.245 66 Q HN 0.898 nan 8.270 nan 0.000 0.472 67 Y N 5.073 124.802 120.300 -0.952 0.000 2.069 67 Y HA -0.268 4.144 4.550 -0.230 0.000 0.278 67 Y C -1.054 174.720 175.900 -0.210 0.000 1.175 67 Y CA 2.519 60.301 58.100 -0.529 0.000 1.134 67 Y CB -0.665 37.700 38.460 -0.158 0.000 0.965 67 Y HN 0.602 nan 8.280 nan 0.000 0.498 68 P HA -0.322 nan 4.420 nan 0.000 0.212 68 P C 1.521 178.765 177.300 -0.093 0.000 1.174 68 P CA 2.899 66.001 63.100 0.004 0.000 0.934 68 P CB -0.433 31.278 31.700 0.018 0.000 0.791 69 A N -0.313 122.441 122.820 -0.111 0.000 1.883 69 A HA -0.244 3.940 4.320 -0.228 0.000 0.217 69 A C 2.205 179.732 177.584 -0.096 0.000 1.186 69 A CA 1.776 53.758 52.037 -0.090 0.000 0.624 69 A CB -1.270 17.686 19.000 -0.075 0.000 0.822 69 A HN 0.135 nan 8.150 nan 0.000 0.444 70 E N 0.382 120.496 120.200 -0.143 0.000 2.077 70 E HA -0.159 4.054 4.350 -0.228 0.000 0.193 70 E C 2.497 179.043 176.600 -0.089 0.000 0.989 70 E CA 1.604 57.962 56.400 -0.069 0.000 0.800 70 E CB -0.517 29.200 29.700 0.028 0.000 0.746 70 E HN 0.791 nan 8.360 nan 0.000 0.452 71 S N 0.461 116.017 115.700 -0.241 0.000 2.383 71 S HA -0.079 4.254 4.470 -0.228 0.000 0.227 71 S C 2.274 176.845 174.600 -0.049 0.000 1.026 71 S CA 1.053 59.113 58.200 -0.233 0.000 0.981 71 S CB -0.513 62.388 63.200 -0.499 0.000 0.818 71 S HN 0.040 nan 8.310 nan 0.000 0.472 72 V N 1.549 121.435 119.914 -0.046 0.000 2.427 72 V HA -0.051 3.932 4.120 -0.228 0.000 0.248 72 V C 2.480 178.610 176.094 0.059 0.000 1.051 72 V CA 1.571 63.873 62.300 0.004 0.000 1.048 72 V CB -0.852 30.940 31.823 -0.052 0.000 0.666 72 V HN 0.423 nan 8.190 nan 0.000 0.456 73 L N 0.866 122.099 121.223 0.017 0.000 2.017 73 L HA -0.062 4.142 4.340 -0.228 0.000 0.208 73 L C 2.494 179.375 176.870 0.018 0.000 1.073 73 L CA 2.339 57.191 54.840 0.019 0.000 0.745 73 L CB -0.889 41.181 42.059 0.019 0.000 0.894 73 L HN 0.230 nan 8.230 nan 0.000 0.432 74 A N -1.634 121.210 122.820 0.040 0.000 1.972 74 A HA -0.291 3.892 4.320 -0.228 0.000 0.219 74 A C 2.270 179.842 177.584 -0.021 0.000 1.169 74 A CA 1.836 53.901 52.037 0.047 0.000 0.635 74 A CB -1.113 17.935 19.000 0.080 0.000 0.810 74 A HN 0.658 nan 8.150 nan 0.000 0.446 75 Y N 0.669 120.925 120.300 -0.074 0.000 2.163 75 Y HA -0.131 4.285 4.550 -0.222 0.000 0.288 75 Y C 2.160 177.998 175.900 -0.103 0.000 1.136 75 Y CA 2.169 60.218 58.100 -0.086 0.000 1.147 75 Y CB -0.238 38.188 38.460 -0.056 0.000 0.987 75 Y HN 0.257 nan 8.280 nan 0.000 0.509 76 K N 0.108 120.439 120.400 -0.115 0.000 2.057 76 K HA -0.160 4.023 4.320 -0.228 0.000 0.207 76 K C 1.741 178.186 176.600 -0.258 0.000 1.049 76 K CA 1.923 58.102 56.287 -0.179 0.000 0.931 76 K CB -0.150 32.334 32.500 -0.027 0.000 0.714 76 K HN 0.424 nan 8.250 nan 0.000 0.440 77 E N -0.527 119.507 120.200 -0.277 0.000 2.489 77 E HA 0.040 4.253 4.350 -0.228 0.000 0.193 77 E C 0.361 176.555 176.600 -0.678 0.000 1.057 77 E CA 0.200 56.347 56.400 -0.421 0.000 0.866 77 E CB 0.568 30.034 29.700 -0.389 0.000 0.916 77 E HN 0.457 nan 8.360 nan 0.000 0.500 78 G N 1.940 110.426 108.800 -0.523 0.000 2.212 78 G HA2 -0.235 3.588 3.960 -0.228 0.000 0.255 78 G HA3 -0.235 3.588 3.960 -0.228 0.000 0.255 78 G C 0.011 174.724 174.900 -0.312 0.000 1.062 78 G CA -0.059 44.797 45.100 -0.406 0.000 0.815 78 G HN 0.355 nan 8.290 nan 0.000 0.497 79 H N -0.690 118.341 119.070 -0.065 0.000 2.469 79 H HA 0.355 4.774 4.556 -0.228 0.000 0.286 79 H C 1.300 176.614 175.328 -0.024 0.000 1.106 79 H CA -0.439 55.586 56.048 -0.039 0.000 1.055 79 H CB 0.119 29.863 29.762 -0.029 0.000 1.618 79 H HN 0.402 nan 8.280 nan 0.000 0.559 80 L N 0.855 122.110 121.223 0.054 0.000 2.395 80 L HA 0.125 4.328 4.340 -0.228 0.000 0.269 80 L C 1.034 177.929 176.870 0.043 0.000 1.133 80 L CA -0.371 54.499 54.840 0.050 0.000 0.812 80 L CB 1.009 43.092 42.059 0.040 0.000 1.125 80 L HN 0.118 nan 8.230 nan 0.000 0.452 81 S N 3.856 119.582 115.700 0.045 0.000 2.563 81 S HA 0.038 4.371 4.470 -0.228 0.000 0.294 81 S C -1.118 173.500 174.600 0.029 0.000 1.279 81 S CA -1.089 57.130 58.200 0.031 0.000 1.069 81 S CB 0.640 63.856 63.200 0.027 0.000 0.828 81 S HN 0.448 nan 8.310 nan 0.000 0.497 82 P HA -0.180 nan 4.420 nan 0.000 0.217 82 P C 0.952 178.278 177.300 0.044 0.000 1.148 82 P CA 1.344 64.460 63.100 0.027 0.000 0.828 82 P CB -0.118 31.595 31.700 0.022 0.000 0.783 83 D N -0.150 120.279 120.400 0.048 0.000 2.183 83 D HA -0.113 4.390 4.640 -0.228 0.000 0.203 83 D C 2.131 178.512 176.300 0.135 0.000 0.969 83 D CA 0.672 54.724 54.000 0.087 0.000 0.842 83 D CB -0.975 39.855 40.800 0.050 0.000 0.957 83 D HN 0.240 nan 8.370 nan 0.000 0.484 84 I N 0.641 121.267 120.570 0.093 0.000 2.193 84 I HA -0.217 3.817 4.170 -0.228 0.000 0.240 84 I C 2.582 178.726 176.117 0.045 0.000 1.084 84 I CA 0.544 61.901 61.300 0.095 0.000 1.365 84 I CB -0.027 38.015 38.000 0.070 0.000 1.064 84 I HN -0.125 nan 8.210 nan 0.000 0.410 85 V N 1.270 121.195 119.914 0.019 0.000 2.380 85 V HA -0.340 3.643 4.120 -0.228 0.000 0.251 85 V C 2.698 178.798 176.094 0.010 0.000 1.063 85 V CA 1.990 64.277 62.300 -0.021 0.000 1.055 85 V CB -1.188 30.624 31.823 -0.020 0.000 0.657 85 V HN 0.512 nan 8.190 nan 0.000 0.455 86 A N -0.401 122.455 122.820 0.059 0.000 1.902 86 A HA -0.200 3.983 4.320 -0.228 0.000 0.217 86 A C 2.229 179.888 177.584 0.125 0.000 1.181 86 A CA 1.688 53.778 52.037 0.088 0.000 0.623 86 A CB -0.367 18.698 19.000 0.108 0.000 0.818 86 A HN 0.535 nan 8.150 nan 0.000 0.443 87 E N 0.124 120.420 120.200 0.160 0.000 2.072 87 E HA -0.177 4.036 4.350 -0.228 0.000 0.191 87 E C 2.218 178.942 176.600 0.206 0.000 0.985 87 E CA 1.237 57.777 56.400 0.233 0.000 0.801 87 E CB -0.508 29.337 29.700 0.242 0.000 0.750 87 E HN 0.782 nan 8.360 nan 0.000 0.452 88 Q N 0.740 120.582 119.800 0.069 0.000 2.096 88 Q HA -0.129 4.074 4.340 -0.228 0.000 0.204 88 Q C 2.168 178.256 176.000 0.146 0.000 0.982 88 Q CA 1.104 56.895 55.803 -0.019 0.000 0.850 88 Q CB -0.191 28.191 28.738 -0.594 0.000 0.901 88 Q HN 0.204 nan 8.270 nan 0.000 0.422 89 K N 1.027 121.480 120.400 0.090 0.000 2.097 89 K HA -0.137 4.046 4.320 -0.228 0.000 0.206 89 K C 1.997 178.687 176.600 0.149 0.000 1.049 89 K CA 1.085 57.442 56.287 0.116 0.000 0.933 89 K CB -0.028 32.517 32.500 0.075 0.000 0.717 89 K HN 0.145 nan 8.250 nan 0.000 0.442 90 K N 0.781 121.279 120.400 0.163 0.000 2.147 90 K HA -0.081 4.102 4.320 -0.228 0.000 0.205 90 K C 2.141 178.847 176.600 0.178 0.000 1.049 90 K CA 0.866 57.248 56.287 0.158 0.000 0.936 90 K CB -0.055 32.548 32.500 0.172 0.000 0.722 90 K HN 0.086 nan 8.250 nan 0.000 0.446 91 L N 1.089 122.458 121.223 0.243 0.000 2.027 91 L HA -0.175 4.028 4.340 -0.228 0.000 0.206 91 L C 2.105 179.052 176.870 0.130 0.000 1.074 91 L CA 1.359 56.317 54.840 0.196 0.000 0.745 91 L CB -0.192 42.040 42.059 0.289 0.000 0.898 91 L HN 0.219 nan 8.230 nan 0.000 0.433 92 E N -0.241 120.106 120.200 0.245 0.000 2.204 92 E HA -0.207 4.006 4.350 -0.228 0.000 0.195 92 E C 2.097 178.779 176.600 0.137 0.000 0.990 92 E CA 1.023 57.556 56.400 0.221 0.000 0.821 92 E CB -0.081 29.783 29.700 0.274 0.000 0.750 92 E HN 0.514 nan 8.360 nan 0.000 0.477 93 A N 1.472 124.365 122.820 0.122 0.000 1.935 93 A HA 0.238 4.421 4.320 -0.228 0.000 0.214 93 A C 1.462 179.097 177.584 0.086 0.000 1.178 93 A CA 0.543 52.634 52.037 0.090 0.000 0.640 93 A CB -0.093 18.956 19.000 0.081 0.000 0.825 93 A HN 0.221 nan 8.150 nan 0.000 0.447 94 A N 0.397 123.277 122.820 0.101 0.000 2.488 94 A HA 0.323 4.506 4.320 -0.228 0.000 0.249 94 A C 0.512 178.191 177.584 0.159 0.000 1.083 94 A CA 0.155 52.265 52.037 0.122 0.000 0.768 94 A CB 0.147 19.221 19.000 0.124 0.000 1.017 94 A HN 0.424 nan 8.150 nan 0.000 0.496 95 D N 0.695 121.207 120.400 0.186 0.000 2.290 95 D HA 0.056 4.559 4.640 -0.228 0.000 0.224 95 D C 0.189 176.790 176.300 0.503 0.000 0.967 95 D CA 0.929 55.071 54.000 0.237 0.000 0.893 95 D CB 0.140 40.873 40.800 -0.112 0.000 1.037 95 D HN 0.433 nan 8.370 nan 0.000 0.477 96 L N 1.120 122.609 121.223 0.443 0.000 2.329 96 L HA 0.396 4.599 4.340 -0.228 0.000 0.279 96 L C -1.143 175.819 176.870 0.154 0.000 1.014 96 L CA -0.546 54.536 54.840 0.403 0.000 0.814 96 L CB 2.124 44.318 42.059 0.224 0.000 1.257 96 L HN -0.321 nan 8.230 nan 0.000 0.424 97 V N 6.343 126.307 119.914 0.083 0.000 2.483 97 V HA 0.493 4.476 4.120 -0.228 0.000 0.297 97 V C -0.163 175.760 176.094 -0.285 0.000 1.027 97 V CA -0.423 61.787 62.300 -0.151 0.000 0.855 97 V CB 1.592 33.312 31.823 -0.172 0.000 0.995 97 V HN 0.617 nan 8.190 nan 0.000 0.424 98 I N 4.630 124.996 120.570 -0.339 0.000 2.412 98 I HA 0.494 4.527 4.170 -0.228 0.000 0.296 98 I C -1.094 174.797 176.117 -0.376 0.000 0.987 98 I CA -0.360 60.817 61.300 -0.206 0.000 1.180 98 I CB 1.764 39.744 38.000 -0.032 0.000 1.340 98 I HN 0.427 nan 8.210 nan 0.000 0.455 99 F N 4.243 124.218 119.950 0.042 0.000 2.359 99 F HA 0.330 4.871 4.527 0.024 0.000 0.369 99 F C 0.229 176.143 175.800 0.190 0.000 1.084 99 F CA -0.678 57.365 58.000 0.072 0.000 1.096 99 F CB 1.197 40.276 39.000 0.131 0.000 1.335 99 F HN 0.370 nan 8.300 nan 0.000 0.457 100 Q N 5.258 125.199 119.800 0.235 0.000 2.278 100 Q HA 0.664 4.867 4.340 -0.228 0.000 0.257 100 Q C -1.255 174.906 176.000 0.269 0.000 0.928 100 Q CA -0.327 55.545 55.803 0.114 0.000 0.932 100 Q CB 0.772 29.511 28.738 0.002 0.000 1.221 100 Q HN 0.479 nan 8.270 nan 0.000 0.434 101 F N 1.729 121.667 119.950 -0.021 0.000 2.793 101 F HA 0.684 5.057 4.527 -0.255 0.000 0.316 101 F C -3.132 172.665 175.800 -0.004 0.000 1.147 101 F CA -2.038 55.973 58.000 0.017 0.000 0.930 101 F CB 0.774 39.782 39.000 0.013 0.000 1.277 101 F HN 0.366 nan 8.300 nan 0.000 0.443 102 P HA 0.326 nan 4.420 nan 0.000 0.284 102 P C -1.081 176.207 177.300 -0.020 0.000 1.258 102 P CA -0.300 62.759 63.100 -0.069 0.000 0.824 102 P CB 2.189 33.931 31.700 0.071 0.000 1.038 103 L N 2.842 123.969 121.223 -0.159 0.000 2.360 103 L HA 0.164 4.367 4.340 -0.228 0.000 0.276 103 L C 0.021 176.847 176.870 -0.075 0.000 1.121 103 L CA 0.804 55.592 54.840 -0.086 0.000 0.845 103 L CB -0.299 41.609 42.059 -0.251 0.000 1.143 103 L HN 0.296 nan 8.230 nan 0.000 0.452 104 Q N 4.791 124.609 119.800 0.030 0.000 2.321 104 Q HA 0.200 4.404 4.340 -0.228 0.000 0.270 104 Q C -1.155 174.911 176.000 0.111 0.000 1.032 104 Q CA -0.680 55.110 55.803 -0.022 0.000 0.784 104 Q CB 1.171 29.958 28.738 0.082 0.000 1.264 104 Q HN 0.731 nan 8.270 nan 0.000 0.448 105 W N 2.983 124.319 121.300 0.061 0.000 6.486 105 W HA -0.272 4.248 4.660 -0.234 0.000 0.411 105 W C -0.595 176.132 176.519 0.346 0.000 1.595 105 W CA 0.051 57.527 57.345 0.217 0.000 1.075 105 W CB -1.701 27.866 29.460 0.177 0.000 2.798 105 W HN 0.837 nan 8.180 nan 0.000 1.534 106 F N -1.180 118.863 119.950 0.155 0.000 3.100 106 F HA -0.202 4.186 4.527 -0.232 0.000 0.283 106 F C 1.216 177.104 175.800 0.145 0.000 0.900 106 F CA 1.424 59.506 58.000 0.137 0.000 1.010 106 F CB -1.555 37.539 39.000 0.156 0.000 1.029 106 F HN 0.355 nan 8.300 nan 0.000 0.637 107 G N -1.493 107.453 108.800 0.244 0.000 2.634 107 G HA2 0.594 4.418 3.960 -0.228 0.000 0.309 107 G HA3 0.594 4.418 3.960 -0.228 0.000 0.309 107 G C -0.780 174.245 174.900 0.207 0.000 1.299 107 G CA -0.217 45.007 45.100 0.208 0.000 0.798 107 G HN 0.714 nan 8.290 nan 0.000 0.490 108 V N -1.352 118.604 119.914 0.071 0.000 2.953 108 V HA 0.679 4.662 4.120 -0.228 0.000 0.304 108 V C -2.310 173.765 176.094 -0.032 0.000 1.073 108 V CA -1.699 60.506 62.300 -0.159 0.000 1.064 108 V CB 0.854 32.387 31.823 -0.483 0.000 1.047 108 V HN 0.505 nan 8.190 nan 0.000 0.478 109 P HA 0.233 nan 4.420 nan 0.000 0.269 109 P C 0.701 178.002 177.300 0.002 0.000 1.209 109 P CA 0.521 63.646 63.100 0.043 0.000 0.776 109 P CB 0.725 32.466 31.700 0.069 0.000 0.876 110 A N 3.183 126.030 122.820 0.044 0.000 1.986 110 A HA -0.208 3.976 4.320 -0.228 0.000 0.220 110 A C 1.993 179.580 177.584 0.006 0.000 1.171 110 A CA 1.485 53.541 52.037 0.030 0.000 0.640 110 A CB -1.449 17.577 19.000 0.042 0.000 0.811 110 A HN 0.679 nan 8.150 nan 0.000 0.451 111 I N -1.047 119.505 120.570 -0.028 0.000 2.394 111 I HA -0.153 3.880 4.170 -0.228 0.000 0.251 111 I C 2.202 178.286 176.117 -0.054 0.000 1.136 111 I CA 1.037 62.311 61.300 -0.044 0.000 1.425 111 I CB -0.001 37.864 38.000 -0.225 0.000 1.079 111 I HN 0.412 nan 8.210 nan 0.000 0.425 112 L N 0.376 121.504 121.223 -0.158 0.000 2.162 112 L HA -0.162 4.041 4.340 -0.228 0.000 0.205 112 L C 2.416 179.128 176.870 -0.263 0.000 1.086 112 L CA 1.014 55.652 54.840 -0.336 0.000 0.778 112 L CB -0.273 41.497 42.059 -0.482 0.000 0.928 112 L HN 0.143 nan 8.230 nan 0.000 0.446 113 K N 0.448 120.812 120.400 -0.060 0.000 2.057 113 K HA -0.113 4.070 4.320 -0.228 0.000 0.207 113 K C 1.793 178.458 176.600 0.108 0.000 1.049 113 K CA 1.679 58.030 56.287 0.106 0.000 0.931 113 K CB -0.718 31.821 32.500 0.065 0.000 0.714 113 K HN 0.303 nan 8.250 nan 0.000 0.440 114 G N -0.862 107.994 108.800 0.094 0.000 2.471 114 G HA2 -0.233 3.590 3.960 -0.228 0.000 0.219 114 G HA3 -0.233 3.590 3.960 -0.228 0.000 0.219 114 G C 1.367 176.428 174.900 0.269 0.000 1.125 114 G CA 0.542 45.731 45.100 0.149 0.000 0.775 114 G HN 0.521 nan 8.290 nan 0.000 0.548 115 W N 0.578 121.855 121.300 -0.037 0.000 2.418 115 W HA 0.139 4.632 4.660 -0.279 0.000 0.292 115 W C 1.878 178.242 176.519 -0.259 0.000 1.213 115 W CA 0.716 57.916 57.345 -0.243 0.000 1.283 115 W CB -0.085 28.907 29.460 -0.780 0.000 1.119 115 W HN 0.117 nan 8.180 nan 0.000 0.542 116 F N 1.016 120.910 119.950 -0.093 0.000 2.128 116 F HA -0.096 4.267 4.527 -0.274 0.000 0.295 116 F C 2.318 177.975 175.800 -0.239 0.000 1.100 116 F CA 1.921 59.649 58.000 -0.453 0.000 1.260 116 F CB -1.225 37.548 39.000 -0.380 0.000 1.009 116 F HN -0.099 nan 8.300 nan 0.000 0.476 117 E N -0.226 120.037 120.200 0.105 0.000 2.160 117 E HA -0.190 4.023 4.350 -0.228 0.000 0.195 117 E C 2.212 178.874 176.600 0.103 0.000 0.991 117 E CA 1.044 57.486 56.400 0.070 0.000 0.810 117 E CB -0.112 29.588 29.700 -0.001 0.000 0.742 117 E HN 0.409 nan 8.360 nan 0.000 0.466 118 R N -0.069 120.490 120.500 0.098 0.000 2.146 118 R HA 0.063 4.266 4.340 -0.228 0.000 0.206 118 R C 2.347 178.729 176.300 0.136 0.000 1.049 118 R CA 0.435 56.631 56.100 0.160 0.000 1.029 118 R CB 0.121 30.517 30.300 0.159 0.000 0.949 118 R HN 0.037 nan 8.270 nan 0.000 0.471 119 V N 0.757 120.648 119.914 -0.039 0.000 2.407 119 V HA -0.075 3.908 4.120 -0.228 0.000 0.245 119 V C 0.792 177.160 176.094 0.457 0.000 1.041 119 V CA 1.059 63.342 62.300 -0.029 0.000 1.040 119 V CB -0.263 31.147 31.823 -0.689 0.000 0.671 119 V HN 0.060 nan 8.190 nan 0.000 0.455 120 F N 1.901 121.966 119.950 0.191 0.000 2.678 120 F HA 0.302 4.654 4.527 -0.291 0.000 0.358 120 F C 0.416 176.421 175.800 0.341 0.000 1.256 120 F CA -1.205 57.004 58.000 0.348 0.000 1.278 120 F CB -1.174 38.024 39.000 0.331 0.000 1.681 120 F HN -0.035 nan 8.300 nan 0.000 0.661 121 I N 0.628 121.480 120.570 0.470 0.000 2.581 121 I HA 0.211 4.245 4.170 -0.228 0.000 0.288 121 I C 1.306 177.443 176.117 0.032 0.000 1.047 121 I CA -0.551 60.908 61.300 0.265 0.000 1.374 121 I CB 0.661 38.740 38.000 0.131 0.000 1.423 121 I HN 0.370 nan 8.210 nan 0.000 0.549 122 G N 2.910 111.664 108.800 -0.077 0.000 2.568 122 G HA2 0.084 3.907 3.960 -0.228 0.000 0.231 122 G HA3 0.084 3.907 3.960 -0.228 0.000 0.231 122 G C 0.719 175.262 174.900 -0.595 0.000 1.261 122 G CA 0.339 45.022 45.100 -0.696 0.000 0.855 122 G HN 0.823 nan 8.290 nan 0.000 0.576 123 E N -0.281 119.493 120.200 -0.710 0.000 4.795 123 E HA -0.305 3.908 4.350 -0.228 0.000 0.162 123 E C 1.271 177.556 176.600 -0.524 0.000 1.142 123 E CA 2.248 58.363 56.400 -0.475 0.000 2.419 123 E CB -1.711 27.843 29.700 -0.244 0.000 1.740 123 E HN 0.603 nan 8.360 nan 0.000 0.493 124 F N 0.359 119.762 119.950 -0.911 0.000 2.098 124 F HA 0.224 4.615 4.527 -0.226 0.000 0.294 124 F C 2.038 177.457 175.800 -0.636 0.000 1.107 124 F CA 2.899 60.390 58.000 -0.847 0.000 1.234 124 F CB -0.759 37.601 39.000 -1.067 0.000 1.002 124 F HN 0.162 nan 8.300 nan 0.000 0.472 125 A N -1.427 120.828 122.820 -0.942 0.000 1.973 125 A HA 0.203 4.386 4.320 -0.228 0.000 0.210 125 A C -0.208 176.860 177.584 -0.861 0.000 1.200 125 A CA 0.897 52.216 52.037 -1.196 0.000 0.707 125 A CB -0.724 17.902 19.000 -0.624 0.000 0.862 125 A HN 0.592 nan 8.150 nan 0.000 0.461 126 Y N -2.885 117.054 120.300 -0.601 0.000 2.609 126 Y HA 0.769 5.182 4.550 -0.228 0.000 0.342 126 Y C -0.934 174.716 175.900 -0.417 0.000 1.058 126 Y CA -1.230 56.521 58.100 -0.582 0.000 1.055 126 Y CB 0.842 39.017 38.460 -0.475 0.000 1.292 126 Y HN -0.149 nan 8.280 nan 0.000 0.476 127 T N 1.952 116.254 114.554 -0.421 0.000 3.105 127 T HA 0.145 4.358 4.350 -0.228 0.000 0.321 127 T C -0.554 174.142 174.700 -0.007 0.000 1.135 127 T CA -0.537 61.401 62.100 -0.270 0.000 1.053 127 T CB 0.786 69.506 68.868 -0.246 0.000 1.133 127 T HN 0.676 nan 8.240 nan 0.000 0.463 128 Y N 1.637 121.935 120.300 -0.003 0.000 2.384 128 Y HA -0.001 4.410 4.550 -0.232 0.000 0.289 128 Y C 2.354 178.325 175.900 0.118 0.000 1.152 128 Y CA 0.920 59.085 58.100 0.108 0.000 1.258 128 Y CB -0.509 38.103 38.460 0.253 0.000 0.979 128 Y HN 0.844 nan 8.280 nan 0.000 0.549 129 A N -1.226 121.705 122.820 0.186 0.000 2.132 129 A HA 0.474 4.657 4.320 -0.228 0.000 0.213 129 A C 1.490 179.082 177.584 0.013 0.000 1.154 129 A CA 0.707 52.805 52.037 0.100 0.000 0.753 129 A CB -0.282 18.753 19.000 0.057 0.000 0.826 129 A HN 0.168 nan 8.150 nan 0.000 0.469 130 A N -0.131 122.652 122.820 -0.063 0.000 3.253 130 A HA 0.620 4.803 4.320 -0.228 0.000 0.290 130 A C 0.038 177.468 177.584 -0.257 0.000 0.950 130 A CA -0.423 51.530 52.037 -0.141 0.000 0.986 130 A CB -0.310 18.581 19.000 -0.183 0.000 1.104 130 A HN 0.329 nan 8.150 nan 0.000 0.481 131 M N 0.573 120.046 119.600 -0.212 0.000 2.241 131 M HA 0.347 4.690 4.480 -0.228 0.000 0.335 131 M C 0.616 176.710 176.300 -0.344 0.000 1.122 131 M CA 0.293 55.343 55.300 -0.417 0.000 1.164 131 M CB 0.109 32.611 32.600 -0.164 0.000 1.459 131 M HN 0.651 nan 8.290 nan 0.000 0.461 132 Y N 0.462 120.439 120.300 -0.537 0.000 2.845 132 Y HA -0.485 3.922 4.550 -0.238 0.000 0.468 132 Y C 1.810 177.359 175.900 -0.586 0.000 1.163 132 Y CA 2.038 59.766 58.100 -0.620 0.000 2.636 132 Y CB -1.472 36.708 38.460 -0.466 0.000 1.194 132 Y HN 0.845 nan 8.280 nan 0.000 0.626 133 D N 0.855 121.092 120.400 -0.271 0.000 2.362 133 D HA -0.185 4.318 4.640 -0.228 0.000 0.215 133 D C 0.798 177.055 176.300 -0.073 0.000 0.978 133 D CA 1.979 55.932 54.000 -0.078 0.000 0.921 133 D CB -0.384 40.485 40.800 0.114 0.000 0.895 133 D HN 0.631 nan 8.370 nan 0.000 0.494 134 K N 0.501 120.830 120.400 -0.120 0.000 2.399 134 K HA 0.243 4.426 4.320 -0.228 0.000 0.204 134 K C 1.070 177.543 176.600 -0.211 0.000 1.023 134 K CA -0.186 56.030 56.287 -0.118 0.000 1.127 134 K CB 1.330 33.787 32.500 -0.072 0.000 0.856 134 K HN 0.059 nan 8.250 nan 0.000 0.514 135 G N 1.968 110.582 108.800 -0.310 0.000 2.634 135 G HA2 0.050 3.873 3.960 -0.228 0.000 0.255 135 G HA3 0.050 3.873 3.960 -0.228 0.000 0.255 135 G C -1.877 172.758 174.900 -0.440 0.000 1.205 135 G CA -0.991 43.845 45.100 -0.441 0.000 0.884 135 G HN -0.148 nan 8.290 nan 0.000 0.549 136 P HA -0.074 nan 4.420 nan 0.000 0.218 136 P C 0.823 177.808 177.300 -0.524 0.000 1.148 136 P CA 1.047 63.752 63.100 -0.658 0.000 0.822 136 P CB 0.060 31.148 31.700 -1.020 0.000 0.784 137 F N -0.720 118.927 119.950 -0.504 0.000 2.645 137 F HA 0.221 4.603 4.527 -0.242 0.000 0.300 137 F C 1.787 177.323 175.800 -0.439 0.000 1.115 137 F CA -0.679 56.947 58.000 -0.624 0.000 1.355 137 F CB -1.157 37.089 39.000 -1.256 0.000 1.026 137 F HN -0.064 nan 8.300 nan 0.000 0.536 138 R N -1.050 119.376 120.500 -0.124 0.000 2.249 138 R HA -0.070 4.134 4.340 -0.228 0.000 0.230 138 R C 0.949 177.270 176.300 0.034 0.000 1.121 138 R CA 1.510 57.590 56.100 -0.034 0.000 0.997 138 R CB -0.778 29.492 30.300 -0.050 0.000 0.867 138 R HN 0.055 nan 8.270 nan 0.000 0.465 139 S N -0.286 115.443 115.700 0.047 0.000 2.597 139 S HA 0.182 4.515 4.470 -0.228 0.000 0.224 139 S C -0.273 174.459 174.600 0.220 0.000 0.955 139 S CA -0.269 58.004 58.200 0.121 0.000 0.933 139 S CB 0.260 63.529 63.200 0.115 0.000 0.788 139 S HN 0.286 nan 8.310 nan 0.000 0.488 140 K N 1.281 121.785 120.400 0.173 0.000 2.258 140 K HA 0.549 4.732 4.320 -0.228 0.000 0.236 140 K C -0.724 176.151 176.600 0.458 0.000 1.008 140 K CA -0.778 55.706 56.287 0.330 0.000 0.869 140 K CB 1.423 33.979 32.500 0.093 0.000 1.171 140 K HN -0.054 nan 8.250 nan 0.000 0.447 141 K N 0.648 121.410 120.400 0.604 0.000 2.482 141 K HA 0.531 4.714 4.320 -0.228 0.000 0.251 141 K C -1.393 175.420 176.600 0.355 0.000 0.936 141 K CA -0.742 55.805 56.287 0.434 0.000 0.791 141 K CB 2.235 34.805 32.500 0.117 0.000 1.213 141 K HN 0.660 nan 8.250 nan 0.000 0.428 142 A N 2.068 124.960 122.820 0.121 0.000 2.340 142 A HA 0.810 4.994 4.320 -0.228 0.000 0.331 142 A C -0.811 176.822 177.584 0.083 0.000 1.140 142 A CA -0.686 51.286 52.037 -0.109 0.000 0.801 142 A CB 1.150 19.824 19.000 -0.544 0.000 1.234 142 A HN 0.375 nan 8.150 nan 0.000 0.469 143 V N 1.600 121.594 119.914 0.133 0.000 2.760 143 V HA 0.449 4.432 4.120 -0.228 0.000 0.309 143 V C -0.649 175.589 176.094 0.242 0.000 1.077 143 V CA -0.395 62.015 62.300 0.183 0.000 0.910 143 V CB 1.620 33.571 31.823 0.213 0.000 1.008 143 V HN 0.768 nan 8.190 nan 0.000 0.424 144 L N 2.780 124.119 121.223 0.193 0.000 2.287 144 L HA 0.587 4.791 4.340 -0.228 0.000 0.287 144 L C 0.214 177.060 176.870 -0.039 0.000 1.022 144 L CA -0.131 54.829 54.840 0.199 0.000 0.814 144 L CB 1.851 44.029 42.059 0.198 0.000 1.217 144 L HN 0.724 nan 8.230 nan 0.000 0.420 145 S N 5.159 120.775 115.700 -0.141 0.000 2.461 145 S HA 0.646 4.980 4.470 -0.228 0.000 0.322 145 S C -0.490 173.795 174.600 -0.525 0.000 1.063 145 S CA -0.487 57.449 58.200 -0.441 0.000 1.120 145 S CB 0.007 62.857 63.200 -0.583 0.000 0.968 145 S HN 0.414 nan 8.310 nan 0.000 0.467 146 I N 3.928 124.146 120.570 -0.586 0.000 2.603 146 I HA 0.481 4.514 4.170 -0.228 0.000 0.300 146 I C 0.232 176.021 176.117 -0.547 0.000 1.017 146 I CA -0.806 60.054 61.300 -0.733 0.000 1.098 146 I CB 2.523 40.078 38.000 -0.741 0.000 1.279 146 I HN 0.539 nan 8.210 nan 0.000 0.437 147 T N 0.287 114.565 114.554 -0.459 0.000 2.885 147 T HA 0.794 5.007 4.350 -0.228 0.000 0.285 147 T C -0.321 174.203 174.700 -0.293 0.000 1.019 147 T CA -0.708 61.208 62.100 -0.308 0.000 1.010 147 T CB 1.928 70.706 68.868 -0.149 0.000 1.022 147 T HN 0.764 nan 8.240 nan 0.000 0.466 148 T N -1.972 112.447 114.554 -0.225 0.000 2.883 148 T HA 0.677 4.890 4.350 -0.228 0.000 0.296 148 T C 1.061 175.740 174.700 -0.034 0.000 1.117 148 T CA -0.368 61.644 62.100 -0.147 0.000 1.006 148 T CB 1.504 70.292 68.868 -0.133 0.000 1.191 148 T HN 0.790 nan 8.240 nan 0.000 0.508 149 G N -0.155 108.640 108.800 -0.008 0.000 2.595 149 G HA2 0.446 4.269 3.960 -0.228 0.000 0.213 149 G HA3 0.446 4.269 3.960 -0.228 0.000 0.213 149 G C 0.716 175.703 174.900 0.145 0.000 1.141 149 G CA 0.006 45.127 45.100 0.035 0.000 0.806 149 G HN 1.114 nan 8.290 nan 0.000 0.530 150 G N 0.731 109.659 108.800 0.213 0.000 2.395 150 G HA2 0.430 4.253 3.960 -0.228 0.000 0.283 150 G HA3 0.430 4.253 3.960 -0.228 0.000 0.283 150 G C 0.429 175.538 174.900 0.347 0.000 1.178 150 G CA 0.396 45.679 45.100 0.305 0.000 0.837 150 G HN 0.471 nan 8.290 nan 0.000 0.518 151 S N 0.909 116.707 115.700 0.163 0.000 2.584 151 S HA 0.307 4.641 4.470 -0.228 0.000 0.270 151 S C 1.760 176.298 174.600 -0.102 0.000 1.346 151 S CA 0.089 58.320 58.200 0.051 0.000 1.018 151 S CB 1.397 64.567 63.200 -0.050 0.000 0.899 151 S HN 0.969 nan 8.310 nan 0.000 0.542 152 G N 1.061 109.593 108.800 -0.447 0.000 2.450 152 G HA2 -0.222 3.601 3.960 -0.228 0.000 0.220 152 G HA3 -0.222 3.601 3.960 -0.228 0.000 0.220 152 G C 1.631 176.290 174.900 -0.402 0.000 1.130 152 G CA 0.912 45.407 45.100 -1.007 0.000 0.760 152 G HN 1.047 nan 8.290 nan 0.000 0.557 153 S N 0.364 115.928 115.700 -0.226 0.000 2.399 153 S HA -0.060 4.273 4.470 -0.228 0.000 0.231 153 S C 2.298 176.808 174.600 -0.151 0.000 1.022 153 S CA 1.356 59.466 58.200 -0.150 0.000 0.983 153 S CB -0.352 62.775 63.200 -0.122 0.000 0.803 153 S HN 0.347 nan 8.310 nan 0.000 0.480 154 M N -0.360 119.125 119.600 -0.191 0.000 2.460 154 M HA 0.044 4.388 4.480 -0.228 0.000 0.263 154 M C 0.750 176.825 176.300 -0.376 0.000 1.071 154 M CA 1.218 56.320 55.300 -0.330 0.000 1.096 154 M CB -0.274 32.060 32.600 -0.443 0.000 1.408 154 M HN 0.390 nan 8.290 nan 0.000 0.463 155 Y N -0.909 119.372 120.300 -0.031 0.000 2.531 155 Y HA 0.181 4.600 4.550 -0.219 0.000 0.249 155 Y C 1.539 177.442 175.900 0.006 0.000 1.168 155 Y CA -0.702 57.427 58.100 0.049 0.000 1.226 155 Y CB 0.018 38.531 38.460 0.089 0.000 1.177 155 Y HN 0.080 nan 8.280 nan 0.000 0.527 156 S N -0.474 115.255 115.700 0.047 0.000 2.634 156 S HA 0.115 4.448 4.470 -0.228 0.000 0.261 156 S C 1.274 175.895 174.600 0.036 0.000 1.271 156 S CA -0.541 57.676 58.200 0.028 0.000 0.985 156 S CB 0.549 63.737 63.200 -0.021 0.000 0.968 156 S HN 0.349 nan 8.310 nan 0.000 0.568 157 L N 0.555 121.796 121.223 0.029 0.000 2.187 157 L HA -0.135 4.068 4.340 -0.228 0.000 0.213 157 L C 2.310 179.184 176.870 0.007 0.000 1.100 157 L CA 1.133 55.988 54.840 0.025 0.000 0.765 157 L CB -0.707 41.365 42.059 0.022 0.000 0.904 157 L HN 0.737 nan 8.230 nan 0.000 0.437 158 Q N 0.255 120.050 119.800 -0.008 0.000 2.282 158 Q HA 0.211 4.414 4.340 -0.228 0.000 0.206 158 Q C 0.822 176.796 176.000 -0.044 0.000 0.878 158 Q CA 0.262 56.051 55.803 -0.023 0.000 0.944 158 Q CB -0.012 28.711 28.738 -0.025 0.000 1.100 158 Q HN 0.269 nan 8.270 nan 0.000 0.509 159 G N 1.623 110.393 108.800 -0.050 0.000 2.483 159 G HA2 0.244 4.067 3.960 -0.228 0.000 0.248 159 G HA3 0.244 4.067 3.960 -0.228 0.000 0.248 159 G C 0.552 175.384 174.900 -0.114 0.000 1.248 159 G CA -0.569 44.471 45.100 -0.101 0.000 0.838 159 G HN 0.292 nan 8.290 nan 0.000 0.566 160 I N 0.743 121.204 120.570 -0.182 0.000 2.315 160 I HA -0.220 3.813 4.170 -0.228 0.000 0.251 160 I C 1.982 178.029 176.117 -0.117 0.000 1.125 160 I CA 1.128 62.324 61.300 -0.173 0.000 1.392 160 I CB 0.116 37.975 38.000 -0.235 0.000 1.065 160 I HN 0.543 nan 8.210 nan 0.000 0.424 161 H N 1.169 120.153 119.070 -0.143 0.000 2.495 161 H HA 0.202 4.623 4.556 -0.225 0.000 0.287 161 H C 1.170 176.512 175.328 0.022 0.000 1.033 161 H CA 0.776 56.782 56.048 -0.070 0.000 1.307 161 H CB -0.518 29.040 29.762 -0.339 0.000 1.401 161 H HN 0.515 nan 8.280 nan 0.000 0.555 162 G N 0.815 109.679 108.800 0.107 0.000 2.707 162 G HA2 -0.230 3.594 3.960 -0.228 0.000 0.686 162 G HA3 -0.230 3.594 3.960 -0.228 0.000 0.686 162 G C -0.862 174.154 174.900 0.192 0.000 1.315 162 G CA -0.297 44.871 45.100 0.114 0.000 0.832 162 G HN 0.345 nan 8.290 nan 0.000 0.573 163 D N -0.063 120.425 120.400 0.148 0.000 2.531 163 D HA 0.237 4.741 4.640 -0.228 0.000 0.239 163 D C 1.633 178.080 176.300 0.245 0.000 1.144 163 D CA 0.324 54.425 54.000 0.169 0.000 0.869 163 D CB 0.879 41.736 40.800 0.096 0.000 1.160 163 D HN 0.591 nan 8.370 nan 0.000 0.484 164 M N 4.159 123.934 119.600 0.291 0.000 2.374 164 M HA -0.091 4.252 4.480 -0.228 0.000 0.264 164 M C 1.159 177.572 176.300 0.187 0.000 1.067 164 M CA 1.298 56.759 55.300 0.267 0.000 1.103 164 M CB -0.222 32.509 32.600 0.217 0.000 1.402 164 M HN 0.367 nan 8.290 nan 0.000 0.444 165 N N -0.387 118.408 118.700 0.158 0.000 2.289 165 N HA -0.108 4.495 4.740 -0.228 0.000 0.184 165 N C 1.585 177.198 175.510 0.171 0.000 1.016 165 N CA 1.557 54.692 53.050 0.141 0.000 0.872 165 N CB -0.105 38.436 38.487 0.090 0.000 0.973 165 N HN 0.331 nan 8.380 nan 0.000 0.433 166 V N 1.566 121.570 119.914 0.150 0.000 2.407 166 V HA -0.100 3.884 4.120 -0.228 0.000 0.245 166 V C 2.295 178.529 176.094 0.232 0.000 1.041 166 V CA 0.870 63.261 62.300 0.152 0.000 1.040 166 V CB -0.228 31.649 31.823 0.089 0.000 0.671 166 V HN 0.175 nan 8.190 nan 0.000 0.455 167 I N -0.127 120.583 120.570 0.234 0.000 2.208 167 I HA -0.278 3.755 4.170 -0.228 0.000 0.245 167 I C 2.275 178.520 176.117 0.213 0.000 1.097 167 I CA 1.718 63.167 61.300 0.249 0.000 1.363 167 I CB -0.308 37.866 38.000 0.290 0.000 1.051 167 I HN 0.261 nan 8.210 nan 0.000 0.413 168 L N -0.536 120.809 121.223 0.203 0.000 2.217 168 L HA -0.203 4.000 4.340 -0.228 0.000 0.211 168 L C 2.440 179.445 176.870 0.225 0.000 1.107 168 L CA 0.916 55.865 54.840 0.182 0.000 0.783 168 L CB -0.613 41.546 42.059 0.165 0.000 0.919 168 L HN 0.545 nan 8.230 nan 0.000 0.442 169 W N 3.044 124.400 121.300 0.093 0.000 2.315 169 W HA -0.186 4.362 4.660 -0.187 0.000 0.323 169 W C -0.716 175.851 176.519 0.079 0.000 1.233 169 W CA 1.783 59.190 57.345 0.103 0.000 1.267 169 W CB -1.523 27.984 29.460 0.078 0.000 1.160 169 W HN 0.099 nan 8.180 nan 0.000 0.474 170 P HA -0.220 nan 4.420 nan 0.000 0.217 170 P C 1.559 178.720 177.300 -0.231 0.000 1.148 170 P CA 2.364 65.374 63.100 -0.149 0.000 0.834 170 P CB -0.324 31.384 31.700 0.013 0.000 0.783 171 I N -1.442 119.035 120.570 -0.155 0.000 2.364 171 I HA -0.130 3.903 4.170 -0.228 0.000 0.241 171 I C 2.479 178.472 176.117 -0.206 0.000 1.082 171 I CA 0.977 62.155 61.300 -0.203 0.000 1.401 171 I CB -0.765 37.172 38.000 -0.105 0.000 1.126 171 I HN -0.126 nan 8.210 nan 0.000 0.429 172 Q N 0.125 119.869 119.800 -0.094 0.000 2.119 172 Q HA -0.164 4.040 4.340 -0.228 0.000 0.201 172 Q C 2.334 178.247 176.000 -0.145 0.000 0.972 172 Q CA 1.879 57.672 55.803 -0.017 0.000 0.847 172 Q CB -0.077 28.770 28.738 0.182 0.000 0.903 172 Q HN 0.406 nan 8.270 nan 0.000 0.433 173 S N -0.463 115.018 115.700 -0.366 0.000 2.452 173 S HA 0.031 4.364 4.470 -0.228 0.000 0.225 173 S C 1.957 176.348 174.600 -0.349 0.000 1.057 173 S CA 0.730 58.581 58.200 -0.583 0.000 0.949 173 S CB -0.215 62.097 63.200 -1.480 0.000 0.836 173 S HN 0.433 nan 8.310 nan 0.000 0.518 174 G N 1.428 109.940 108.800 -0.479 0.000 2.422 174 G HA2 -0.028 3.796 3.960 -0.228 0.000 0.218 174 G HA3 -0.028 3.796 3.960 -0.228 0.000 0.218 174 G C 1.304 176.014 174.900 -0.315 0.000 1.146 174 G CA 1.067 45.949 45.100 -0.364 0.000 0.769 174 G HN 0.562 nan 8.290 nan 0.000 0.547 175 I N -0.765 119.641 120.570 -0.273 0.000 3.132 175 I HA 0.169 4.202 4.170 -0.228 0.000 0.255 175 I C 2.511 178.646 176.117 0.030 0.000 1.118 175 I CA -0.027 61.135 61.300 -0.230 0.000 1.463 175 I CB -0.291 37.347 38.000 -0.604 0.000 1.356 175 I HN 0.036 nan 8.210 nan 0.000 0.463 176 L N 0.486 121.710 121.223 0.000 0.000 1.948 176 L HA -0.238 3.965 4.340 -0.228 0.000 0.212 176 L C 2.807 179.846 176.870 0.282 0.000 1.074 176 L CA 1.865 56.837 54.840 0.220 0.000 0.753 176 L CB -1.029 41.077 42.059 0.077 0.000 0.888 176 L HN 0.311 nan 8.230 nan 0.000 0.432 177 H N -0.299 118.731 119.070 -0.067 0.000 2.421 177 H HA -0.240 4.168 4.556 -0.246 0.000 0.298 177 H C 1.847 177.139 175.328 -0.059 0.000 1.087 177 H CA 1.354 57.308 56.048 -0.156 0.000 1.330 177 H CB -0.247 29.084 29.762 -0.719 0.000 1.388 177 H HN 0.255 nan 8.280 nan 0.000 0.526 178 F N 0.045 119.792 119.950 -0.338 0.000 2.192 178 F HA -0.209 4.168 4.527 -0.249 0.000 0.301 178 F C 1.828 177.259 175.800 -0.615 0.000 1.079 178 F CA 1.339 58.793 58.000 -0.909 0.000 1.303 178 F CB -0.512 38.056 39.000 -0.720 0.000 1.024 178 F HN 0.231 nan 8.300 nan 0.000 0.494 179 C N 0.383 119.488 119.300 -0.324 0.000 2.697 179 C HA 0.509 4.832 4.460 -0.228 0.000 0.267 179 C C 1.982 176.694 174.990 -0.464 0.000 1.278 179 C CA 0.503 59.256 59.018 -0.443 0.000 1.708 179 C CB -0.866 26.726 27.740 -0.247 0.000 1.860 179 C HN 0.862 nan 8.230 nan 0.000 0.589 180 G N 0.024 108.618 108.800 -0.344 0.000 2.213 180 G HA2 -0.227 3.597 3.960 -0.228 0.000 0.226 180 G HA3 -0.227 3.597 3.960 -0.228 0.000 0.226 180 G C 0.051 174.950 174.900 -0.002 0.000 0.992 180 G CA -0.462 44.487 45.100 -0.251 0.000 0.632 180 G HN 0.330 nan 8.290 nan 0.000 0.511 181 F N 2.036 122.052 119.950 0.110 0.000 2.628 181 F HA 0.352 4.843 4.527 -0.060 0.000 0.362 181 F C 1.374 177.307 175.800 0.222 0.000 1.148 181 F CA 0.732 58.851 58.000 0.198 0.000 1.352 181 F CB 0.519 39.659 39.000 0.232 0.000 1.081 181 F HN 0.178 nan 8.300 nan 0.000 0.605 182 Q N 2.278 122.357 119.800 0.466 0.000 2.340 182 Q HA 0.416 4.619 4.340 -0.228 0.000 0.259 182 Q C -1.117 175.055 176.000 0.287 0.000 0.964 182 Q CA -0.714 55.270 55.803 0.301 0.000 0.900 182 Q CB 1.729 30.568 28.738 0.168 0.000 1.228 182 Q HN 0.314 nan 8.270 nan 0.000 0.449 183 V N 5.060 125.140 119.914 0.277 0.000 2.348 183 V HA 0.241 4.225 4.120 -0.228 0.000 0.270 183 V C 0.309 176.535 176.094 0.221 0.000 1.037 183 V CA -0.455 61.995 62.300 0.250 0.000 0.872 183 V CB 0.171 32.167 31.823 0.289 0.000 1.002 183 V HN 0.665 nan 8.190 nan 0.000 0.464 184 L N 3.315 124.637 121.223 0.164 0.000 2.466 184 L HA 0.357 4.560 4.340 -0.228 0.000 0.257 184 L C 0.887 177.835 176.870 0.130 0.000 1.189 184 L CA -0.605 54.315 54.840 0.132 0.000 0.813 184 L CB 0.431 42.564 42.059 0.124 0.000 1.118 184 L HN 0.611 nan 8.230 nan 0.000 0.471 185 E N 2.230 122.494 120.200 0.106 0.000 2.502 185 E HA 0.019 4.232 4.350 -0.228 0.000 0.261 185 E C -2.201 174.447 176.600 0.079 0.000 0.974 185 E CA -1.355 55.097 56.400 0.086 0.000 0.936 185 E CB -0.272 29.471 29.700 0.071 0.000 0.926 185 E HN 0.298 nan 8.360 nan 0.000 0.459 186 P HA -0.036 nan 4.420 nan 0.000 0.271 186 P C -0.824 176.428 177.300 -0.080 0.000 1.216 186 P CA -0.221 62.873 63.100 -0.010 0.000 0.771 186 P CB 0.813 32.498 31.700 -0.024 0.000 0.864 187 Q N 3.086 122.778 119.800 -0.180 0.000 2.423 187 Q HA 0.293 4.496 4.340 -0.228 0.000 0.235 187 Q C -0.919 174.856 176.000 -0.374 0.000 1.100 187 Q CA 0.055 55.676 55.803 -0.304 0.000 0.908 187 Q CB -0.697 27.631 28.738 -0.683 0.000 1.312 187 Q HN 0.409 nan 8.270 nan 0.000 0.497 188 L N 3.501 124.533 121.223 -0.318 0.000 2.257 188 L HA 0.453 4.656 4.340 -0.228 0.000 0.290 188 L C 0.132 176.724 176.870 -0.464 0.000 1.044 188 L CA -0.614 53.935 54.840 -0.485 0.000 0.810 188 L CB 1.272 43.009 42.059 -0.537 0.000 1.193 188 L HN 0.584 nan 8.230 nan 0.000 0.425 189 T N 0.180 114.441 114.554 -0.490 0.000 2.977 189 T HA 0.416 4.630 4.350 -0.228 0.000 0.346 189 T C -0.360 174.151 174.700 -0.315 0.000 1.140 189 T CA -0.525 61.391 62.100 -0.307 0.000 1.040 189 T CB -0.038 68.712 68.868 -0.197 0.000 1.046 189 T HN 0.189 nan 8.240 nan 0.000 0.494 190 Y N 2.426 122.656 120.300 -0.117 0.000 2.357 190 Y HA 0.321 4.739 4.550 -0.221 0.000 0.340 190 Y C 1.633 177.497 175.900 -0.060 0.000 1.260 190 Y CA 0.185 58.236 58.100 -0.081 0.000 1.425 190 Y CB 0.617 39.063 38.460 -0.023 0.000 1.326 190 Y HN 0.947 nan 8.280 nan 0.000 0.580 191 S N 0.247 116.060 115.700 0.189 0.000 3.268 191 S HA -0.273 4.060 4.470 -0.228 0.000 0.347 191 S C 0.806 175.421 174.600 0.026 0.000 0.925 191 S CA 0.506 58.792 58.200 0.145 0.000 1.286 191 S CB -1.710 61.612 63.200 0.203 0.000 0.890 191 S HN 0.691 nan 8.310 nan 0.000 0.495 192 I N 1.315 121.834 120.570 -0.086 0.000 2.700 192 I HA 0.115 4.148 4.170 -0.228 0.000 0.261 192 I C 2.005 177.985 176.117 -0.228 0.000 1.219 192 I CA 1.405 62.567 61.300 -0.230 0.000 1.463 192 I CB -0.888 36.927 38.000 -0.309 0.000 1.092 192 I HN 0.609 nan 8.210 nan 0.000 0.452 193 G N -0.965 107.717 108.800 -0.197 0.000 2.650 193 G HA2 -0.114 3.710 3.960 -0.228 0.000 0.214 193 G HA3 -0.114 3.710 3.960 -0.228 0.000 0.214 193 G C 1.065 175.706 174.900 -0.432 0.000 1.136 193 G CA 0.207 45.120 45.100 -0.312 0.000 0.789 193 G HN 0.559 nan 8.290 nan 0.000 0.536 194 H N 0.268 119.296 119.070 -0.071 0.000 2.467 194 H HA 0.217 4.636 4.556 -0.229 0.000 0.275 194 H C -0.282 175.006 175.328 -0.067 0.000 1.131 194 H CA -0.018 55.996 56.048 -0.056 0.000 0.989 194 H CB 0.398 30.137 29.762 -0.038 0.000 1.696 194 H HN 0.041 nan 8.280 nan 0.000 0.574 195 T N 2.676 117.209 114.554 -0.034 0.000 2.797 195 T HA 0.288 4.501 4.350 -0.228 0.000 0.279 195 T C -2.344 172.315 174.700 -0.069 0.000 0.991 195 T CA -1.463 60.600 62.100 -0.062 0.000 0.979 195 T CB 2.247 71.032 68.868 -0.138 0.000 0.943 195 T HN 0.046 nan 8.240 nan 0.000 0.444 196 P HA 0.136 nan 4.420 nan 0.000 0.266 196 P C 0.656 177.936 177.300 -0.034 0.000 1.193 196 P CA -0.155 62.928 63.100 -0.028 0.000 0.770 196 P CB 0.411 32.103 31.700 -0.014 0.000 0.836 197 A N 3.373 126.181 122.820 -0.021 0.000 1.948 197 A HA -0.248 3.935 4.320 -0.228 0.000 0.220 197 A C 1.736 179.323 177.584 0.006 0.000 1.177 197 A CA 2.205 54.237 52.037 -0.008 0.000 0.636 197 A CB -1.143 17.857 19.000 0.000 0.000 0.815 197 A HN 0.696 nan 8.150 nan 0.000 0.449 198 D N 0.216 120.618 120.400 0.005 0.000 2.149 198 D HA 0.013 4.516 4.640 -0.228 0.000 0.201 198 D C 1.948 178.258 176.300 0.017 0.000 0.972 198 D CA 1.335 55.343 54.000 0.014 0.000 0.835 198 D CB -0.796 40.010 40.800 0.010 0.000 0.966 198 D HN 0.408 nan 8.370 nan 0.000 0.476 199 A N 1.372 124.193 122.820 0.002 0.000 1.873 199 A HA -0.143 4.041 4.320 -0.228 0.000 0.215 199 A C 2.365 179.952 177.584 0.005 0.000 1.186 199 A CA 1.310 53.348 52.037 0.000 0.000 0.616 199 A CB -0.650 18.339 19.000 -0.019 0.000 0.823 199 A HN 0.081 nan 8.150 nan 0.000 0.442 200 R N -0.482 120.000 120.500 -0.030 0.000 2.140 200 R HA -0.196 4.008 4.340 -0.228 0.000 0.250 200 R C 1.917 178.315 176.300 0.162 0.000 1.150 200 R CA 1.926 58.010 56.100 -0.028 0.000 0.966 200 R CB -0.640 29.624 30.300 -0.060 0.000 0.869 200 R HN 0.629 nan 8.270 nan 0.000 0.445 201 I N 0.524 121.161 120.570 0.112 0.000 2.394 201 I HA -0.244 3.789 4.170 -0.228 0.000 0.251 201 I C 2.184 178.364 176.117 0.105 0.000 1.136 201 I CA 0.952 62.320 61.300 0.114 0.000 1.425 201 I CB -0.252 37.790 38.000 0.069 0.000 1.079 201 I HN 0.170 nan 8.210 nan 0.000 0.425 202 Q N 0.598 120.450 119.800 0.086 0.000 2.137 202 Q HA -0.026 4.177 4.340 -0.228 0.000 0.198 202 Q C 2.333 178.398 176.000 0.109 0.000 0.960 202 Q CA 1.318 57.168 55.803 0.078 0.000 0.847 202 Q CB -0.232 28.538 28.738 0.053 0.000 0.915 202 Q HN 0.546 nan 8.270 nan 0.000 0.448 203 I N 0.642 121.293 120.570 0.136 0.000 2.208 203 I HA -0.299 3.735 4.170 -0.228 0.000 0.245 203 I C 2.216 178.475 176.117 0.237 0.000 1.097 203 I CA 1.090 62.498 61.300 0.181 0.000 1.363 203 I CB -0.318 37.808 38.000 0.211 0.000 1.051 203 I HN 0.134 nan 8.210 nan 0.000 0.413 204 L N -0.002 121.370 121.223 0.249 0.000 2.056 204 L HA -0.184 4.019 4.340 -0.228 0.000 0.207 204 L C 2.614 179.572 176.870 0.146 0.000 1.078 204 L CA 1.099 56.038 54.840 0.165 0.000 0.749 204 L CB -0.557 41.548 42.059 0.076 0.000 0.901 204 L HN 0.207 nan 8.230 nan 0.000 0.433 205 E N 0.212 120.479 120.200 0.112 0.000 2.106 205 E HA -0.114 4.099 4.350 -0.228 0.000 0.192 205 E C 2.188 178.840 176.600 0.087 0.000 0.984 205 E CA 1.188 57.633 56.400 0.074 0.000 0.806 205 E CB -0.406 29.328 29.700 0.056 0.000 0.750 205 E HN 0.466 nan 8.360 nan 0.000 0.458 206 G N 0.233 109.108 108.800 0.125 0.000 2.408 206 G HA2 -0.244 3.580 3.960 -0.228 0.000 0.217 206 G HA3 -0.244 3.580 3.960 -0.228 0.000 0.217 206 G C 1.491 176.512 174.900 0.202 0.000 1.150 206 G CA 0.483 45.663 45.100 0.133 0.000 0.776 206 G HN 0.368 nan 8.290 nan 0.000 0.542 207 W N 1.515 122.809 121.300 -0.010 0.000 2.358 207 W HA -0.078 4.439 4.660 -0.239 0.000 0.303 207 W C 2.287 178.776 176.519 -0.048 0.000 1.208 207 W CA 1.164 58.488 57.345 -0.034 0.000 1.274 207 W CB 0.142 29.569 29.460 -0.055 0.000 1.138 207 W HN 0.187 nan 8.180 nan 0.000 0.515 208 K N 0.172 120.521 120.400 -0.086 0.000 2.148 208 K HA -0.208 3.975 4.320 -0.228 0.000 0.204 208 K C 1.867 178.366 176.600 -0.169 0.000 1.050 208 K CA 1.347 57.486 56.287 -0.246 0.000 0.942 208 K CB -0.295 32.123 32.500 -0.136 0.000 0.724 208 K HN -0.116 nan 8.250 nan 0.000 0.446 209 K N 1.943 122.308 120.400 -0.058 0.000 2.097 209 K HA -0.096 4.087 4.320 -0.228 0.000 0.205 209 K C 1.988 178.567 176.600 -0.034 0.000 1.050 209 K CA 1.241 57.512 56.287 -0.027 0.000 0.938 209 K CB -0.085 32.426 32.500 0.017 0.000 0.718 209 K HN -0.032 nan 8.250 nan 0.000 0.442 210 R N 0.209 120.695 120.500 -0.024 0.000 2.081 210 R HA -0.038 4.165 4.340 -0.228 0.000 0.235 210 R C 1.965 178.199 176.300 -0.109 0.000 1.131 210 R CA 1.484 57.581 56.100 -0.005 0.000 0.960 210 R CB -0.340 30.032 30.300 0.120 0.000 0.856 210 R HN 0.243 nan 8.270 nan 0.000 0.436 211 L N 0.885 121.916 121.223 -0.320 0.000 2.549 211 L HA -0.083 4.120 4.340 -0.228 0.000 0.229 211 L C 1.956 178.721 176.870 -0.176 0.000 1.158 211 L CA 0.886 55.491 54.840 -0.392 0.000 0.842 211 L CB -0.244 41.391 42.059 -0.707 0.000 0.952 211 L HN 0.280 nan 8.230 nan 0.000 0.452 212 E N 0.425 120.571 120.200 -0.090 0.000 2.204 212 E HA -0.098 4.116 4.350 -0.228 0.000 0.194 212 E C 0.558 177.213 176.600 0.092 0.000 0.989 212 E CA 0.755 57.159 56.400 0.007 0.000 0.824 212 E CB 0.116 29.816 29.700 -0.000 0.000 0.756 212 E HN 0.569 nan 8.360 nan 0.000 0.477 213 N N 0.136 118.891 118.700 0.091 0.000 2.387 213 N HA 0.068 4.671 4.740 -0.228 0.000 0.259 213 N C 0.864 176.476 175.510 0.170 0.000 1.369 213 N CA 0.051 53.188 53.050 0.144 0.000 0.867 213 N CB 0.744 39.292 38.487 0.102 0.000 1.341 213 N HN 0.060 nan 8.380 nan 0.000 0.495 214 I N 0.137 120.808 120.570 0.169 0.000 2.286 214 I HA -0.126 3.907 4.170 -0.228 0.000 0.248 214 I C 2.033 178.326 176.117 0.293 0.000 1.115 214 I CA 1.346 62.747 61.300 0.169 0.000 1.392 214 I CB 0.126 38.167 38.000 0.067 0.000 1.065 214 I HN 0.354 nan 8.210 nan 0.000 0.418 215 W N 1.226 122.656 121.300 0.216 0.000 2.392 215 W HA -0.190 4.329 4.660 -0.236 0.000 0.279 215 W C 1.125 177.734 176.519 0.150 0.000 1.225 215 W CA 1.175 58.660 57.345 0.235 0.000 1.233 215 W CB -0.026 29.612 29.460 0.297 0.000 1.122 215 W HN 0.228 nan 8.180 nan 0.000 0.561 216 D N 0.487 121.022 120.400 0.224 0.000 2.340 216 D HA 0.002 4.505 4.640 -0.228 0.000 0.220 216 D C 0.207 176.533 176.300 0.044 0.000 1.039 216 D CA 0.560 54.621 54.000 0.101 0.000 0.866 216 D CB -0.073 40.806 40.800 0.132 0.000 0.913 216 D HN 0.285 nan 8.370 nan 0.000 0.523 217 E N 0.463 120.689 120.200 0.044 0.000 2.409 217 E HA 0.088 4.301 4.350 -0.228 0.000 0.257 217 E C 0.429 177.033 176.600 0.006 0.000 1.150 217 E CA 0.156 56.578 56.400 0.037 0.000 0.942 217 E CB 0.753 30.489 29.700 0.059 0.000 0.979 217 E HN -0.119 nan 8.360 nan 0.000 0.447 218 T N 2.128 116.697 114.554 0.025 0.000 2.744 218 T HA 0.339 4.552 4.350 -0.228 0.000 0.291 218 T C -2.495 172.230 174.700 0.041 0.000 0.957 218 T CA -2.209 59.907 62.100 0.027 0.000 1.002 218 T CB 0.770 69.657 68.868 0.032 0.000 0.919 218 T HN 0.075 nan 8.240 nan 0.000 0.468 219 P HA 0.247 nan 4.420 nan 0.000 0.272 219 P C 0.140 177.488 177.300 0.080 0.000 1.230 219 P CA -0.618 62.530 63.100 0.081 0.000 0.788 219 P CB 0.448 32.209 31.700 0.101 0.000 0.949 220 L N 0.832 122.103 121.223 0.080 0.000 2.483 220 L HA 0.019 4.222 4.340 -0.228 0.000 0.277 220 L C 0.575 177.354 176.870 -0.151 0.000 1.248 220 L CA 0.079 54.895 54.840 -0.041 0.000 0.825 220 L CB -0.226 41.776 42.059 -0.095 0.000 1.096 220 L HN 0.402 nan 8.230 nan 0.000 0.512 221 Y N 1.213 121.288 120.300 -0.376 0.000 2.326 221 Y HA 0.455 4.871 4.550 -0.224 0.000 0.337 221 Y C -0.881 174.651 175.900 -0.613 0.000 1.023 221 Y CA -0.465 57.442 58.100 -0.321 0.000 1.143 221 Y CB 0.687 39.052 38.460 -0.157 0.000 1.183 221 Y HN 0.171 nan 8.280 nan 0.000 0.485 222 F N 3.993 123.516 119.950 -0.711 0.000 2.540 222 F HA 0.654 5.045 4.527 -0.226 0.000 0.317 222 F C 0.126 175.554 175.800 -0.621 0.000 1.104 222 F CA -1.157 56.586 58.000 -0.428 0.000 0.913 222 F CB 1.478 40.251 39.000 -0.378 0.000 1.170 222 F HN 0.680 nan 8.300 nan 0.000 0.450 223 A N 4.019 126.841 122.820 0.004 0.000 2.546 223 A HA 0.396 4.580 4.320 -0.228 0.000 0.243 223 A C -2.422 175.294 177.584 0.221 0.000 1.063 223 A CA -0.919 51.208 52.037 0.150 0.000 0.757 223 A CB -0.712 18.549 19.000 0.435 0.000 0.991 223 A HN 0.435 nan 8.150 nan 0.000 0.503 224 P HA 0.082 nan 4.420 nan 0.000 0.269 224 P C 1.016 178.516 177.300 0.334 0.000 1.209 224 P CA 0.294 63.524 63.100 0.217 0.000 0.776 224 P CB 0.814 32.613 31.700 0.165 0.000 0.876 225 S N 0.428 116.293 115.700 0.274 0.000 2.447 225 S HA -0.153 4.180 4.470 -0.228 0.000 0.233 225 S C 1.795 176.618 174.600 0.372 0.000 1.006 225 S CA 1.239 59.635 58.200 0.326 0.000 0.957 225 S CB -1.410 61.898 63.200 0.179 0.000 0.773 225 S HN 0.522 nan 8.310 nan 0.000 0.507 226 S N 2.405 118.239 115.700 0.224 0.000 2.465 226 S HA 0.027 4.361 4.470 -0.228 0.000 0.241 226 S C 1.605 176.259 174.600 0.090 0.000 1.000 226 S CA 0.931 59.214 58.200 0.140 0.000 0.964 226 S CB -0.960 62.297 63.200 0.095 0.000 0.763 226 S HN 0.627 nan 8.310 nan 0.000 0.512 227 L N -0.426 120.834 121.223 0.061 0.000 2.599 227 L HA 0.343 4.546 4.340 -0.228 0.000 0.230 227 L C -0.229 176.351 176.870 -0.483 0.000 1.141 227 L CA 0.003 54.700 54.840 -0.239 0.000 0.877 227 L CB -0.422 41.392 42.059 -0.407 0.000 1.009 227 L HN 0.243 nan 8.230 nan 0.000 0.447 228 F N -1.231 118.723 119.950 0.007 0.000 2.556 228 F HA 0.347 4.740 4.527 -0.223 0.000 0.327 228 F C 0.338 176.148 175.800 0.015 0.000 1.059 228 F CA -1.209 56.800 58.000 0.016 0.000 0.953 228 F CB 0.996 40.027 39.000 0.052 0.000 1.227 228 F HN -0.207 nan 8.300 nan 0.000 0.478 229 D N 3.037 123.543 120.400 0.177 0.000 2.456 229 D HA 0.242 4.745 4.640 -0.228 0.000 0.219 229 D C -0.238 176.054 176.300 -0.014 0.000 1.126 229 D CA -0.015 54.017 54.000 0.053 0.000 0.890 229 D CB 0.936 41.736 40.800 -0.001 0.000 1.025 229 D HN 0.363 nan 8.370 nan 0.000 0.511 230 L N 3.804 125.027 121.223 -0.001 0.000 2.382 230 L HA 0.129 4.333 4.340 -0.228 0.000 0.259 230 L C 0.146 176.763 176.870 -0.423 0.000 1.291 230 L CA -0.181 54.599 54.840 -0.101 0.000 1.176 230 L CB -1.175 40.956 42.059 0.120 0.000 1.373 230 L HN 0.301 nan 8.230 nan 0.000 0.426 231 N N -1.365 116.774 118.700 -0.934 0.000 2.636 231 N HA 0.233 4.836 4.740 -0.228 0.000 0.261 231 N C 0.098 175.216 175.510 -0.654 0.000 1.195 231 N CA -0.871 51.804 53.050 -0.624 0.000 0.902 231 N CB 0.584 38.939 38.487 -0.220 0.000 1.627 231 N HN -0.193 nan 8.380 nan 0.000 0.491 232 F N 0.646 120.319 119.950 -0.462 0.000 2.120 232 F HA -0.214 4.177 4.527 -0.227 0.000 0.300 232 F C 2.504 178.240 175.800 -0.107 0.000 1.095 232 F CA 1.406 59.328 58.000 -0.130 0.000 1.249 232 F CB -0.571 38.455 39.000 0.043 0.000 0.995 232 F HN 0.559 nan 8.300 nan 0.000 0.480 233 Q N 0.231 120.086 119.800 0.092 0.000 1.956 233 Q HA -0.203 4.000 4.340 -0.228 0.000 0.208 233 Q C 2.585 178.582 176.000 -0.004 0.000 0.998 233 Q CA 1.861 57.686 55.803 0.037 0.000 0.855 233 Q CB -1.480 27.260 28.738 0.004 0.000 0.928 233 Q HN 0.412 nan 8.270 nan 0.000 0.418 234 A N -0.021 122.763 122.820 -0.060 0.000 2.076 234 A HA 0.067 4.251 4.320 -0.228 0.000 0.220 234 A C 1.576 179.144 177.584 -0.026 0.000 1.160 234 A CA 1.709 53.716 52.037 -0.050 0.000 0.653 234 A CB -0.712 18.244 19.000 -0.073 0.000 0.801 234 A HN 0.634 nan 8.150 nan 0.000 0.455 235 G N -2.735 106.033 108.800 -0.053 0.000 2.149 235 G HA2 -0.205 3.619 3.960 -0.228 0.000 0.235 235 G HA3 -0.205 3.619 3.960 -0.228 0.000 0.235 235 G C 0.347 175.359 174.900 0.187 0.000 1.018 235 G CA -0.054 45.084 45.100 0.063 0.000 0.728 235 G HN 0.956 nan 8.290 nan 0.000 0.508 236 F N -2.391 117.566 119.950 0.012 0.000 3.097 236 F HA -0.226 4.167 4.527 -0.223 0.000 0.278 236 F C 1.238 177.121 175.800 0.139 0.000 0.917 236 F CA 1.146 59.166 58.000 0.034 0.000 0.962 236 F CB -1.635 37.326 39.000 -0.067 0.000 0.964 236 F HN 0.421 nan 8.300 nan 0.000 0.668 237 L N -0.150 121.218 121.223 0.242 0.000 2.399 237 L HA 0.413 4.616 4.340 -0.228 0.000 0.265 237 L C 0.789 177.783 176.870 0.207 0.000 1.089 237 L CA -0.900 54.085 54.840 0.242 0.000 0.802 237 L CB 1.077 43.210 42.059 0.124 0.000 1.180 237 L HN 0.167 nan 8.230 nan 0.000 0.454 238 M N 1.986 121.635 119.600 0.082 0.000 2.252 238 M HA 0.073 4.416 4.480 -0.228 0.000 0.348 238 M C -0.140 176.056 176.300 -0.173 0.000 1.334 238 M CA 0.038 55.153 55.300 -0.308 0.000 1.071 238 M CB 0.249 32.555 32.600 -0.490 0.000 1.763 238 M HN 0.388 nan 8.290 nan 0.000 0.452 239 K N 3.879 124.169 120.400 -0.185 0.000 2.527 239 K HA -0.102 4.082 4.320 -0.228 0.000 0.278 239 K C 0.690 177.233 176.600 -0.094 0.000 0.981 239 K CA 0.002 56.227 56.287 -0.103 0.000 1.009 239 K CB 0.458 32.904 32.500 -0.090 0.000 0.895 239 K HN 0.545 nan 8.250 nan 0.000 0.493 240 K N 2.675 123.040 120.400 -0.058 0.000 2.044 240 K HA -0.231 3.953 4.320 -0.228 0.000 0.210 240 K C 1.568 178.138 176.600 -0.050 0.000 1.049 240 K CA 1.943 58.202 56.287 -0.048 0.000 0.927 240 K CB -0.120 32.362 32.500 -0.031 0.000 0.713 240 K HN 0.530 nan 8.250 nan 0.000 0.443 241 E N 0.230 120.402 120.200 -0.047 0.000 2.058 241 E HA -0.162 4.051 4.350 -0.228 0.000 0.194 241 E C 1.986 178.553 176.600 -0.054 0.000 0.997 241 E CA 1.397 57.772 56.400 -0.042 0.000 0.801 241 E CB -0.618 29.061 29.700 -0.035 0.000 0.746 241 E HN 0.014 nan 8.360 nan 0.000 0.450 242 V N 1.323 121.191 119.914 -0.078 0.000 2.407 242 V HA -0.284 3.700 4.120 -0.228 0.000 0.248 242 V C 2.321 178.355 176.094 -0.099 0.000 1.055 242 V CA 1.925 64.165 62.300 -0.101 0.000 1.049 242 V CB -0.627 31.095 31.823 -0.169 0.000 0.662 242 V HN 0.282 nan 8.190 nan 0.000 0.455 243 Q N -0.380 119.360 119.800 -0.099 0.000 2.124 243 Q HA -0.211 3.992 4.340 -0.228 0.000 0.202 243 Q C 2.033 178.000 176.000 -0.055 0.000 0.977 243 Q CA 1.695 57.449 55.803 -0.081 0.000 0.850 243 Q CB -0.247 28.449 28.738 -0.069 0.000 0.901 243 Q HN 0.686 nan 8.270 nan 0.000 0.429 244 D N 0.839 121.212 120.400 -0.046 0.000 2.091 244 D HA -0.117 4.386 4.640 -0.228 0.000 0.199 244 D C 1.687 177.969 176.300 -0.030 0.000 0.980 244 D CA 0.895 54.875 54.000 -0.033 0.000 0.831 244 D CB -0.189 40.594 40.800 -0.028 0.000 0.987 244 D HN 0.295 nan 8.370 nan 0.000 0.460 245 E N 0.617 120.798 120.200 -0.031 0.000 2.171 245 E HA -0.185 4.028 4.350 -0.228 0.000 0.197 245 E C 1.769 178.357 176.600 -0.021 0.000 0.997 245 E CA 0.789 57.175 56.400 -0.023 0.000 0.810 245 E CB 0.082 29.768 29.700 -0.023 0.000 0.738 245 E HN 0.257 nan 8.360 nan 0.000 0.467 246 E N 0.601 120.784 120.200 -0.029 0.000 2.230 246 E HA -0.055 4.158 4.350 -0.228 0.000 0.192 246 E C 1.585 178.174 176.600 -0.019 0.000 0.987 246 E CA 0.411 56.798 56.400 -0.021 0.000 0.841 246 E CB 0.022 29.703 29.700 -0.032 0.000 0.783 246 E HN 0.229 nan 8.360 nan 0.000 0.481 247 K N 1.067 121.452 120.400 -0.025 0.000 2.442 247 K HA -0.071 4.112 4.320 -0.228 0.000 0.200 247 K C 0.814 177.401 176.600 -0.022 0.000 1.045 247 K CA 0.677 56.950 56.287 -0.024 0.000 0.937 247 K CB -0.021 32.464 32.500 -0.024 0.000 0.757 247 K HN 0.097 nan 8.250 nan 0.000 0.474 248 N N 0.777 119.466 118.700 -0.018 0.000 2.204 248 N HA 0.027 4.630 4.740 -0.228 0.000 0.219 248 N C -0.448 175.053 175.510 -0.015 0.000 1.151 248 N CA 0.104 53.144 53.050 -0.018 0.000 0.867 248 N CB 0.648 39.127 38.487 -0.014 0.000 1.043 248 N HN -0.047 nan 8.380 nan 0.000 0.516 249 K N 1.221 121.615 120.400 -0.010 0.000 2.156 249 K HA 0.186 4.369 4.320 -0.228 0.000 0.271 249 K C 1.080 177.667 176.600 -0.022 0.000 0.995 249 K CA -0.361 55.929 56.287 0.005 0.000 0.890 249 K CB 2.583 35.100 32.500 0.029 0.000 1.073 249 K HN -0.048 nan 8.250 nan 0.000 0.454 250 K N 1.827 122.200 120.400 -0.046 0.000 2.025 250 K HA -0.016 4.167 4.320 -0.228 0.000 0.207 250 K C -0.060 176.368 176.600 -0.286 0.000 1.049 250 K CA 1.252 57.416 56.287 -0.206 0.000 0.933 250 K CB 0.109 32.422 32.500 -0.312 0.000 0.714 250 K HN 0.316 nan 8.250 nan 0.000 0.438 251 F N 0.281 120.224 119.950 -0.013 0.000 2.403 251 F HA 0.375 4.766 4.527 -0.226 0.000 0.326 251 F C 1.192 176.993 175.800 0.002 0.000 1.081 251 F CA -0.545 57.450 58.000 -0.008 0.000 1.041 251 F CB 1.034 40.021 39.000 -0.022 0.000 1.234 251 F HN 0.031 nan 8.300 nan 0.000 0.503 252 G N 0.755 109.705 108.800 0.250 0.000 2.588 252 G HA2 0.351 4.174 3.960 -0.228 0.000 0.281 252 G HA3 0.351 4.174 3.960 -0.228 0.000 0.281 252 G C 0.612 175.613 174.900 0.167 0.000 1.236 252 G CA -0.581 44.617 45.100 0.164 0.000 0.969 252 G HN 0.690 nan 8.290 nan 0.000 0.504 253 L N -0.282 121.048 121.223 0.179 0.000 2.209 253 L HA 0.172 4.376 4.340 -0.228 0.000 0.207 253 L C 1.436 178.483 176.870 0.295 0.000 1.094 253 L CA 1.137 56.128 54.840 0.253 0.000 0.790 253 L CB -0.343 41.910 42.059 0.324 0.000 0.932 253 L HN 0.686 nan 8.230 nan 0.000 0.447 254 S N -3.629 112.186 115.700 0.191 0.000 2.724 254 S HA 0.238 4.571 4.470 -0.228 0.000 0.278 254 S C 0.424 174.919 174.600 -0.174 0.000 1.190 254 S CA -0.549 57.681 58.200 0.049 0.000 0.860 254 S CB 1.350 64.610 63.200 0.099 0.000 1.206 254 S HN -0.269 nan 8.310 nan 0.000 0.507 255 V N 1.335 120.976 119.914 -0.455 0.000 2.295 255 V HA 0.026 4.009 4.120 -0.228 0.000 0.246 255 V C 2.666 178.218 176.094 -0.903 0.000 1.049 255 V CA 2.637 64.557 62.300 -0.634 0.000 1.024 255 V CB -1.487 29.961 31.823 -0.625 0.000 0.648 255 V HN 1.040 nan 8.190 nan 0.000 0.447 256 G N -1.539 106.190 108.800 -1.786 0.000 2.430 256 G HA2 -0.143 3.680 3.960 -0.228 0.000 0.216 256 G HA3 -0.143 3.680 3.960 -0.228 0.000 0.216 256 G C 0.844 175.563 174.900 -0.301 0.000 1.146 256 G CA 0.144 44.613 45.100 -1.051 0.000 0.793 256 G HN 0.667 nan 8.290 nan 0.000 0.537 257 H N 0.378 119.388 119.070 -0.100 0.000 2.540 257 H HA 0.173 4.594 4.556 -0.225 0.000 0.264 257 H C 1.488 176.819 175.328 0.006 0.000 1.427 257 H CA -0.471 55.597 56.048 0.035 0.000 1.103 257 H CB 0.100 29.963 29.762 0.168 0.000 1.572 257 H HN 0.490 nan 8.280 nan 0.000 0.511 258 H N 0.461 119.539 119.070 0.013 0.000 2.529 258 H HA -0.028 4.390 4.556 -0.229 0.000 0.277 258 H C 0.992 176.348 175.328 0.047 0.000 0.999 258 H CA 0.323 56.379 56.048 0.013 0.000 1.256 258 H CB 0.130 29.869 29.762 -0.038 0.000 1.402 258 H HN 0.432 nan 8.280 nan 0.000 0.566 259 L N 0.341 121.299 121.223 -0.442 0.000 4.001 259 L HA -0.275 3.929 4.340 -0.228 0.000 0.413 259 L C 1.382 178.117 176.870 -0.225 0.000 1.185 259 L CA 0.676 55.350 54.840 -0.277 0.000 0.963 259 L CB -1.978 40.029 42.059 -0.087 0.000 1.976 259 L HN 0.717 nan 8.230 nan 0.000 0.939 260 G N -1.376 107.247 108.800 -0.296 0.000 2.179 260 G HA2 -0.293 3.531 3.960 -0.228 0.000 0.260 260 G HA3 -0.293 3.531 3.960 -0.228 0.000 0.260 260 G C 0.484 175.440 174.900 0.093 0.000 0.977 260 G CA 0.919 46.034 45.100 0.026 0.000 0.641 260 G HN 0.492 nan 8.290 nan 0.000 0.533 261 K N 0.226 120.675 120.400 0.082 0.000 2.632 261 K HA 0.664 4.847 4.320 -0.228 0.000 0.267 261 K C 0.544 177.198 176.600 0.089 0.000 1.028 261 K CA -0.307 56.009 56.287 0.048 0.000 1.045 261 K CB 0.426 32.934 32.500 0.012 0.000 1.400 261 K HN 0.093 nan 8.250 nan 0.000 0.522 262 S N 0.732 116.448 115.700 0.026 0.000 2.548 262 S HA 0.221 4.555 4.470 -0.228 0.000 0.277 262 S C 0.140 174.899 174.600 0.265 0.000 1.315 262 S CA -0.512 57.739 58.200 0.085 0.000 1.050 262 S CB 0.066 63.224 63.200 -0.070 0.000 0.918 262 S HN 0.249 nan 8.310 nan 0.000 0.497 263 I N 4.237 124.928 120.570 0.202 0.000 2.371 263 I HA 0.241 4.275 4.170 -0.228 0.000 0.290 263 I C -2.124 174.076 176.117 0.138 0.000 1.028 263 I CA -2.318 59.075 61.300 0.154 0.000 1.345 263 I CB 0.517 38.530 38.000 0.023 0.000 1.407 263 I HN 0.323 nan 8.210 nan 0.000 0.501 264 P HA -0.070 nan 4.420 nan 0.000 0.263 264 P C -0.359 176.859 177.300 -0.137 0.000 1.168 264 P CA 0.323 63.282 63.100 -0.235 0.000 0.759 264 P CB 0.175 31.738 31.700 -0.229 0.000 0.782 265 T N 3.348 117.797 114.554 -0.175 0.000 2.934 265 T HA -0.027 4.187 4.350 -0.228 0.000 0.306 265 T C 0.367 175.030 174.700 -0.062 0.000 1.042 265 T CA 0.207 62.261 62.100 -0.077 0.000 1.145 265 T CB -0.342 68.483 68.868 -0.071 0.000 0.982 265 T HN 0.522 nan 8.240 nan 0.000 0.544 266 D N 1.765 122.156 120.400 -0.016 0.000 2.702 266 D HA -0.215 4.288 4.640 -0.228 0.000 0.233 266 D C 1.241 177.535 176.300 -0.009 0.000 1.164 266 D CA 0.605 54.607 54.000 0.004 0.000 0.638 266 D CB -1.102 39.702 40.800 0.008 0.000 1.041 266 D HN 0.778 nan 8.370 nan 0.000 0.422 267 N N -0.062 118.627 118.700 -0.019 0.000 2.061 267 N HA -0.244 4.360 4.740 -0.228 0.000 0.193 267 N C 1.109 176.610 175.510 -0.014 0.000 1.030 267 N CA 0.951 53.985 53.050 -0.026 0.000 0.856 267 N CB 0.144 38.617 38.487 -0.023 0.000 1.023 267 N HN 0.202 nan 8.380 nan 0.000 0.424 268 Q N -0.189 119.638 119.800 0.044 0.000 2.360 268 Q HA 0.202 4.405 4.340 -0.228 0.000 0.202 268 Q C 1.234 177.281 176.000 0.079 0.000 0.915 268 Q CA 0.069 55.927 55.803 0.091 0.000 0.943 268 Q CB 0.780 29.640 28.738 0.203 0.000 1.064 268 Q HN 0.609 nan 8.270 nan 0.000 0.511 269 I N -0.935 119.667 120.570 0.052 0.000 4.124 269 I HA 0.084 4.117 4.170 -0.228 0.000 0.311 269 I C 0.209 176.348 176.117 0.038 0.000 1.259 269 I CA 0.279 61.609 61.300 0.050 0.000 1.315 269 I CB 0.664 38.700 38.000 0.059 0.000 1.223 269 I HN -0.187 nan 8.210 nan 0.000 0.441 270 K N 1.869 122.282 120.400 0.022 0.000 2.371 270 K HA 0.632 4.816 4.320 -0.228 0.000 0.251 270 K C -0.819 175.782 176.600 0.003 0.000 0.934 270 K CA -0.449 55.847 56.287 0.015 0.000 0.798 270 K CB 2.580 35.083 32.500 0.006 0.000 1.204 270 K HN -0.047 nan 8.250 nan 0.000 0.427 271 A N 2.934 125.762 122.820 0.013 0.000 2.354 271 A HA 0.358 4.541 4.320 -0.228 0.000 0.269 271 A C 0.134 177.715 177.584 -0.004 0.000 1.109 271 A CA -0.397 51.648 52.037 0.014 0.000 0.800 271 A CB 0.222 19.241 19.000 0.032 0.000 1.045 271 A HN 0.674 nan 8.150 nan 0.000 0.489 272 R N 1.078 121.570 120.500 -0.013 0.000 2.644 272 R HA -0.011 4.193 4.340 -0.228 0.000 0.265 272 R C 0.692 176.974 176.300 -0.030 0.000 0.985 272 R CA 0.366 56.437 56.100 -0.048 0.000 1.097 272 R CB 0.416 30.676 30.300 -0.067 0.000 0.931 272 R HN 0.756 nan 8.270 nan 0.000 0.419 273 K N 0.000 120.374 120.400 -0.044 0.000 2.780 273 K HA 0.000 4.183 4.320 -0.228 0.000 0.191 273 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 273 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543