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 2wy8_1_A DATA FIRST_RESID 10 DATA SEQUENCE DAERLKHLIV TPSGAGEQNM IGMTPTVIAV HYLDETEQWE KFGLEKRQGA DATA SEQUENCE LELIKKGYTQ QLAFRQPSSA FAAFVKRAPS TWLTAYVVKV FSLAVNLIAI DATA SEQUENCE DSQVLcGAVK WLILEKQKPD GVFQEDAPVI HQEMIGGLRN NNEKDMALTA DATA SEQUENCE FVLISLQEAK DIcEEQVNSL PGSITKAGDF LEANYMNLQR SYTVAIAGYA DATA SEQUENCE LAQMGRLKGP LLNKFLTTAK DKNRWEDPGK QLYNVEATSY ALLALLQLKD DATA SEQUENCE FDFVPPVVRW LNEQRYYGGG YGSTQATFMV FQALAQYQKD AP 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.432 176.300 0.220 0.000 2.045 10 D CA 0.000 54.120 54.000 0.201 0.000 0.868 10 D CB 0.000 40.998 40.800 0.330 0.000 0.688 11 A N 0.870 123.823 122.820 0.223 0.000 2.131 11 A HA -0.142 4.178 4.320 0.001 0.000 0.220 11 A C 1.682 179.408 177.584 0.237 0.000 1.158 11 A CA 1.850 54.025 52.037 0.230 0.000 0.665 11 A CB -0.663 18.453 19.000 0.192 0.000 0.795 11 A HN 0.318 nan 8.150 nan 0.000 0.460 12 E N -0.421 119.865 120.200 0.143 0.000 2.482 12 E HA -0.015 4.335 4.350 0.001 0.000 0.196 12 E C 1.536 178.145 176.600 0.014 0.000 1.047 12 E CA 0.461 56.901 56.400 0.068 0.000 0.869 12 E CB -0.041 29.657 29.700 -0.004 0.000 0.836 12 E HN 0.594 nan 8.360 nan 0.000 0.520 13 R N -0.020 120.465 120.500 -0.024 0.000 2.388 13 R HA 0.157 4.497 4.340 0.001 0.000 0.247 13 R C 0.466 176.762 176.300 -0.007 0.000 0.931 13 R CA -0.040 55.965 56.100 -0.159 0.000 1.082 13 R CB 0.269 30.215 30.300 -0.590 0.000 1.135 13 R HN 0.060 nan 8.270 nan 0.000 0.525 14 L N 0.544 121.824 121.223 0.095 0.000 2.592 14 L HA 0.075 4.416 4.340 0.001 0.000 0.227 14 L C 1.732 178.590 176.870 -0.021 0.000 1.127 14 L CA 0.976 55.792 54.840 -0.040 0.000 0.884 14 L CB -0.045 41.924 42.059 -0.151 0.000 1.065 14 L HN -0.087 nan 8.230 nan 0.000 0.457 15 K N 0.140 120.654 120.400 0.189 0.000 2.089 15 K HA -0.216 4.105 4.320 0.001 0.000 0.210 15 K C 1.886 178.531 176.600 0.076 0.000 1.048 15 K CA 1.659 58.047 56.287 0.168 0.000 0.926 15 K CB -0.597 31.921 32.500 0.029 0.000 0.714 15 K HN 0.600 nan 8.250 nan 0.000 0.448 16 H N 0.136 119.224 119.070 0.030 0.000 2.545 16 H HA -0.002 4.554 4.556 0.001 0.000 0.282 16 H C 1.671 177.007 175.328 0.013 0.000 1.020 16 H CA 0.561 56.618 56.048 0.015 0.000 1.243 16 H CB -0.420 29.339 29.762 -0.005 0.000 1.377 16 H HN 0.140 nan 8.280 nan 0.000 0.581 17 L N 1.058 121.981 121.223 -0.501 0.000 2.492 17 L HA 0.082 4.423 4.340 0.001 0.000 0.223 17 L C 0.444 177.234 176.870 -0.134 0.000 1.132 17 L CA 0.029 54.656 54.840 -0.355 0.000 0.850 17 L CB 0.125 41.875 42.059 -0.515 0.000 0.966 17 L HN 0.128 nan 8.230 nan 0.000 0.454 18 I N 2.448 122.991 120.570 -0.045 0.000 2.269 18 I HA 0.150 4.320 4.170 0.001 0.000 0.293 18 I C 0.182 176.328 176.117 0.049 0.000 1.106 18 I CA 0.046 61.367 61.300 0.035 0.000 1.248 18 I CB 0.336 38.409 38.000 0.122 0.000 1.444 18 I HN -0.191 nan 8.210 nan 0.000 0.497 19 V N 3.035 122.976 119.914 0.045 0.000 2.960 19 V HA 0.644 4.765 4.120 0.001 0.000 0.315 19 V C 0.213 176.343 176.094 0.060 0.000 1.087 19 V CA -0.508 61.826 62.300 0.056 0.000 0.982 19 V CB 1.974 33.832 31.823 0.059 0.000 1.039 19 V HN 0.580 nan 8.190 nan 0.000 0.437 20 T N 5.485 120.075 114.554 0.060 0.000 2.749 20 T HA 0.460 4.811 4.350 0.001 0.000 0.295 20 T C -2.364 172.373 174.700 0.063 0.000 0.936 20 T CA -0.365 61.771 62.100 0.060 0.000 1.060 20 T CB 0.739 69.640 68.868 0.055 0.000 0.904 20 T HN 0.859 nan 8.240 nan 0.000 0.500 21 P HA 0.384 nan 4.420 nan 0.000 0.279 21 P C -0.805 176.537 177.300 0.070 0.000 1.239 21 P CA -0.449 62.693 63.100 0.070 0.000 0.789 21 P CB 0.982 32.732 31.700 0.083 0.000 0.933 22 S N 0.429 116.166 115.700 0.062 0.000 2.625 22 S HA 0.834 5.305 4.470 0.001 0.000 0.271 22 S C -0.151 174.479 174.600 0.050 0.000 1.161 22 S CA -0.018 58.223 58.200 0.068 0.000 0.820 22 S CB 1.339 64.578 63.200 0.066 0.000 1.137 22 S HN 0.945 nan 8.310 nan 0.000 0.470 23 G N 0.283 109.124 108.800 0.069 0.000 2.631 23 G HA2 0.462 4.422 3.960 0.001 0.000 0.504 23 G HA3 0.462 4.422 3.960 0.001 0.000 0.504 23 G C 0.113 175.006 174.900 -0.011 0.000 1.306 23 G CA -0.117 45.005 45.100 0.036 0.000 0.897 23 G HN 1.852 nan 8.290 nan 0.000 0.520 24 A N -1.057 121.656 122.820 -0.179 0.000 2.599 24 A HA 0.794 5.115 4.320 0.001 0.000 0.257 24 A C 2.228 179.099 177.584 -1.189 0.000 1.641 24 A CA 1.084 52.703 52.037 -0.697 0.000 0.842 24 A CB -0.491 18.197 19.000 -0.520 0.000 1.599 24 A HN 2.435 nan 8.150 nan 0.000 0.585 25 G N -1.540 106.219 108.800 -1.735 0.000 2.471 25 G HA2 -0.020 3.940 3.960 0.001 0.000 0.219 25 G HA3 -0.020 3.940 3.960 0.001 0.000 0.219 25 G C 1.115 175.752 174.900 -0.438 0.000 1.125 25 G CA 1.213 45.682 45.100 -1.052 0.000 0.775 25 G HN 0.752 nan 8.290 nan 0.000 0.548 26 E N -0.329 119.619 120.200 -0.420 0.000 2.110 26 E HA 0.016 4.367 4.350 0.001 0.000 0.193 26 E C 2.560 179.006 176.600 -0.257 0.000 0.950 26 E CA 0.081 56.344 56.400 -0.228 0.000 0.840 26 E CB -0.062 29.545 29.700 -0.155 0.000 0.809 26 E HN 0.311 nan 8.360 nan 0.000 0.465 27 Q N 0.897 120.481 119.800 -0.360 0.000 2.135 27 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 27 Q C 1.924 177.842 176.000 -0.137 0.000 0.981 27 Q CA 1.297 56.922 55.803 -0.296 0.000 0.856 27 Q CB -0.230 28.356 28.738 -0.254 0.000 0.902 27 Q HN 0.122 nan 8.270 nan 0.000 0.425 28 N N 0.125 118.751 118.700 -0.123 0.000 2.149 28 N HA -0.150 4.590 4.740 0.001 0.000 0.188 28 N C 1.570 177.094 175.510 0.024 0.000 1.019 28 N CA 1.216 54.255 53.050 -0.018 0.000 0.857 28 N CB 0.081 38.583 38.487 0.024 0.000 0.997 28 N HN 0.091 nan 8.380 nan 0.000 0.426 29 M N -0.030 119.576 119.600 0.010 0.000 2.319 29 M HA 0.022 4.503 4.480 0.001 0.000 0.265 29 M C 1.862 178.252 176.300 0.151 0.000 1.068 29 M CA 0.764 56.118 55.300 0.091 0.000 1.118 29 M CB -0.762 31.907 32.600 0.115 0.000 1.395 29 M HN 0.264 nan 8.290 nan 0.000 0.435 30 I N -0.369 120.243 120.570 0.070 0.000 2.226 30 I HA -0.194 3.976 4.170 0.001 0.000 0.245 30 I C 2.464 178.633 176.117 0.085 0.000 1.100 30 I CA 1.373 62.712 61.300 0.065 0.000 1.374 30 I CB -0.825 37.146 38.000 -0.049 0.000 1.057 30 I HN 0.313 nan 8.210 nan 0.000 0.413 31 G N 0.256 109.093 108.800 0.062 0.000 2.403 31 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 31 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 31 G C 1.736 176.692 174.900 0.094 0.000 1.154 31 G CA 0.346 45.489 45.100 0.072 0.000 0.784 31 G HN 0.258 nan 8.290 nan 0.000 0.538 32 M N 0.664 120.331 119.600 0.110 0.000 2.229 32 M HA -0.040 4.441 4.480 0.001 0.000 0.264 32 M C 2.550 178.937 176.300 0.144 0.000 1.063 32 M CA 1.564 56.939 55.300 0.125 0.000 1.114 32 M CB -0.257 32.429 32.600 0.143 0.000 1.387 32 M HN 0.184 nan 8.290 nan 0.000 0.420 33 T N 1.734 116.404 114.554 0.193 0.000 2.607 33 T HA -0.108 4.242 4.350 0.001 0.000 0.267 33 T C -0.880 173.933 174.700 0.188 0.000 1.049 33 T CA 1.974 64.240 62.100 0.277 0.000 1.162 33 T CB -1.543 67.564 68.868 0.398 0.000 0.863 33 T HN 0.391 nan 8.240 nan 0.000 0.424 34 P HA -0.064 nan 4.420 nan 0.000 0.215 34 P C 1.482 178.752 177.300 -0.050 0.000 1.153 34 P CA 1.427 64.538 63.100 0.019 0.000 0.853 34 P CB -0.386 31.318 31.700 0.006 0.000 0.788 35 T N 0.067 114.622 114.554 0.001 0.000 2.777 35 T HA -0.062 4.288 4.350 0.001 0.000 0.266 35 T C 2.039 176.745 174.700 0.009 0.000 1.040 35 T CA 1.164 63.262 62.100 -0.002 0.000 1.141 35 T CB -1.047 67.844 68.868 0.038 0.000 0.868 35 T HN -0.121 nan 8.240 nan 0.000 0.444 36 V N 1.206 121.146 119.914 0.043 0.000 2.287 36 V HA -0.133 3.988 4.120 0.001 0.000 0.248 36 V C 2.373 178.469 176.094 0.004 0.000 1.053 36 V CA 1.406 63.735 62.300 0.048 0.000 1.027 36 V CB -0.534 31.343 31.823 0.089 0.000 0.646 36 V HN 0.340 nan 8.190 nan 0.000 0.447 37 I N 0.181 120.714 120.570 -0.061 0.000 2.439 37 I HA -0.087 4.083 4.170 0.001 0.000 0.251 37 I C 2.337 178.385 176.117 -0.115 0.000 1.139 37 I CA 1.376 62.592 61.300 -0.141 0.000 1.438 37 I CB -0.540 37.309 38.000 -0.250 0.000 1.085 37 I HN 0.183 nan 8.210 nan 0.000 0.427 38 A N -0.568 122.117 122.820 -0.226 0.000 1.898 38 A HA -0.132 4.188 4.320 0.001 0.000 0.216 38 A C 2.379 179.828 177.584 -0.224 0.000 1.181 38 A CA 1.979 53.797 52.037 -0.365 0.000 0.620 38 A CB -1.074 17.671 19.000 -0.426 0.000 0.819 38 A HN 0.250 nan 8.150 nan 0.000 0.442 39 V N -0.469 119.412 119.914 -0.055 0.000 2.307 39 V HA -0.279 3.842 4.120 0.001 0.000 0.245 39 V C 2.448 178.621 176.094 0.132 0.000 1.045 39 V CA 2.500 64.881 62.300 0.135 0.000 1.024 39 V CB -1.071 30.877 31.823 0.209 0.000 0.651 39 V HN 0.848 nan 8.190 nan 0.000 0.449 40 H N -0.629 118.450 119.070 0.014 0.000 2.289 40 H HA -0.319 4.237 4.556 0.001 0.000 0.294 40 H C 2.160 177.490 175.328 0.003 0.000 1.095 40 H CA 2.804 58.856 56.048 0.008 0.000 1.256 40 H CB -0.486 29.253 29.762 -0.037 0.000 1.359 40 H HN 0.509 nan 8.280 nan 0.000 0.487 41 Y N 0.364 120.603 120.300 -0.102 0.000 2.128 41 Y HA -0.203 4.348 4.550 0.001 0.000 0.284 41 Y C 2.278 178.027 175.900 -0.252 0.000 1.154 41 Y CA 1.947 59.961 58.100 -0.144 0.000 1.149 41 Y CB -0.405 38.014 38.460 -0.067 0.000 0.976 41 Y HN 0.241 nan 8.280 nan 0.000 0.505 42 L N -0.189 120.829 121.223 -0.343 0.000 2.093 42 L HA -0.194 4.147 4.340 0.001 0.000 0.208 42 L C 2.053 178.666 176.870 -0.428 0.000 1.085 42 L CA 1.333 55.755 54.840 -0.697 0.000 0.755 42 L CB -0.588 40.556 42.059 -1.525 0.000 0.904 42 L HN 0.190 nan 8.230 nan 0.000 0.435 43 D N -0.050 120.319 120.400 -0.052 0.000 2.084 43 D HA -0.177 4.464 4.640 0.001 0.000 0.194 43 D C 2.232 178.470 176.300 -0.103 0.000 0.990 43 D CA 1.142 55.205 54.000 0.105 0.000 0.826 43 D CB -0.048 40.801 40.800 0.083 0.000 0.971 43 D HN 0.225 nan 8.370 nan 0.000 0.453 44 E N -0.267 119.773 120.200 -0.266 0.000 2.152 44 E HA -0.080 4.271 4.350 0.001 0.000 0.192 44 E C 2.055 178.495 176.600 -0.266 0.000 0.983 44 E CA 1.266 57.497 56.400 -0.282 0.000 0.818 44 E CB -0.242 29.218 29.700 -0.400 0.000 0.758 44 E HN 0.444 nan 8.360 nan 0.000 0.467 45 T N -1.857 112.462 114.554 -0.392 0.000 3.100 45 T HA 0.046 4.397 4.350 0.001 0.000 0.253 45 T C 0.282 174.840 174.700 -0.237 0.000 1.118 45 T CA 0.065 61.942 62.100 -0.372 0.000 1.058 45 T CB -0.097 68.388 68.868 -0.639 0.000 0.953 45 T HN 0.121 nan 8.240 nan 0.000 0.515 46 E N 0.930 121.021 120.200 -0.181 0.000 2.246 46 E HA -0.196 4.155 4.350 0.001 0.000 0.211 46 E C -0.154 176.406 176.600 -0.067 0.000 1.278 46 E CA 0.297 56.658 56.400 -0.066 0.000 0.694 46 E CB -1.725 27.951 29.700 -0.039 0.000 1.166 46 E HN 0.716 nan 8.360 nan 0.000 0.370 47 Q N -1.237 118.472 119.800 -0.152 0.000 2.135 47 Q HA 0.091 4.432 4.340 0.001 0.000 0.231 47 Q C 0.727 176.674 176.000 -0.089 0.000 0.817 47 Q CA -0.320 55.412 55.803 -0.118 0.000 1.073 47 Q CB 0.227 28.876 28.738 -0.149 0.000 1.176 47 Q HN 0.467 nan 8.270 nan 0.000 0.478 48 W N 1.397 122.705 121.300 0.013 0.000 2.425 48 W HA -0.083 4.577 4.660 0.001 0.000 0.277 48 W C 1.815 178.396 176.519 0.104 0.000 1.231 48 W CA 0.751 58.137 57.345 0.069 0.000 1.248 48 W CB 0.344 29.820 29.460 0.028 0.000 1.117 48 W HN 0.317 nan 8.180 nan 0.000 0.568 49 E N 0.513 120.865 120.200 0.255 0.000 2.070 49 E HA -0.291 4.060 4.350 0.001 0.000 0.197 49 E C 1.993 178.681 176.600 0.147 0.000 1.004 49 E CA 1.447 57.948 56.400 0.168 0.000 0.805 49 E CB -0.238 29.524 29.700 0.105 0.000 0.744 49 E HN 0.195 nan 8.360 nan 0.000 0.451 50 K N -0.373 120.105 120.400 0.129 0.000 2.209 50 K HA -0.160 4.161 4.320 0.001 0.000 0.204 50 K C 1.816 178.501 176.600 0.141 0.000 1.048 50 K CA 0.868 57.220 56.287 0.109 0.000 0.940 50 K CB -0.057 32.499 32.500 0.093 0.000 0.729 50 K HN 0.044 nan 8.250 nan 0.000 0.451 51 F N -0.230 119.734 119.950 0.023 0.000 2.147 51 F HA 0.172 4.700 4.527 0.001 0.000 0.291 51 F C 1.151 176.997 175.800 0.077 0.000 1.093 51 F CA 1.167 59.173 58.000 0.010 0.000 1.263 51 F CB 0.031 38.960 39.000 -0.118 0.000 1.036 51 F HN -0.027 nan 8.300 nan 0.000 0.481 52 G N -0.963 107.903 108.800 0.110 0.000 3.262 52 G HA2 0.310 4.271 3.960 0.001 0.000 0.229 52 G HA3 0.310 4.271 3.960 0.001 0.000 0.229 52 G C -0.147 175.032 174.900 0.465 0.000 1.280 52 G CA -0.067 45.244 45.100 0.352 0.000 0.951 52 G HN 0.177 nan 8.290 nan 0.000 0.589 53 L N 0.744 122.163 121.223 0.326 0.000 2.127 53 L HA -0.046 4.295 4.340 0.001 0.000 0.211 53 L C 2.793 179.676 176.870 0.021 0.000 1.089 53 L CA 2.617 57.567 54.840 0.183 0.000 0.757 53 L CB -0.518 41.585 42.059 0.074 0.000 0.899 53 L HN 0.729 nan 8.230 nan 0.000 0.434 54 E N -0.066 120.171 120.200 0.060 0.000 2.265 54 E HA -0.318 4.033 4.350 0.001 0.000 0.196 54 E C 1.955 178.572 176.600 0.029 0.000 0.996 54 E CA 1.502 57.910 56.400 0.014 0.000 0.832 54 E CB -0.473 29.240 29.700 0.020 0.000 0.756 54 E HN 0.595 nan 8.360 nan 0.000 0.491 55 K N 0.881 121.366 120.400 0.141 0.000 2.366 55 K HA -0.010 4.310 4.320 0.001 0.000 0.198 55 K C 2.361 179.047 176.600 0.144 0.000 1.044 55 K CA 0.376 56.801 56.287 0.230 0.000 0.973 55 K CB 0.039 32.817 32.500 0.462 0.000 0.767 55 K HN 0.014 nan 8.250 nan 0.000 0.475 56 R N 0.697 121.070 120.500 -0.212 0.000 2.073 56 R HA -0.188 4.152 4.340 0.001 0.000 0.234 56 R C 2.295 178.443 176.300 -0.253 0.000 1.134 56 R CA 1.948 57.685 56.100 -0.606 0.000 0.952 56 R CB -0.152 29.355 30.300 -1.321 0.000 0.850 56 R HN 0.287 nan 8.270 nan 0.000 0.433 57 Q N -0.722 118.962 119.800 -0.193 0.000 2.062 57 Q HA -0.182 4.158 4.340 0.001 0.000 0.209 57 Q C 1.905 177.877 176.000 -0.048 0.000 0.996 57 Q CA 2.140 57.877 55.803 -0.110 0.000 0.859 57 Q CB -0.418 28.269 28.738 -0.084 0.000 0.920 57 Q HN 0.554 nan 8.270 nan 0.000 0.415 58 G N -0.136 108.658 108.800 -0.010 0.000 2.418 58 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 58 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 58 G C 1.420 176.348 174.900 0.045 0.000 1.158 58 G CA 0.903 46.019 45.100 0.026 0.000 0.771 58 G HN 0.514 nan 8.290 nan 0.000 0.545 59 A N 0.540 123.403 122.820 0.071 0.000 1.930 59 A HA 0.130 4.450 4.320 0.001 0.000 0.217 59 A C 2.425 180.039 177.584 0.051 0.000 1.175 59 A CA 1.165 53.260 52.037 0.096 0.000 0.627 59 A CB -0.365 18.747 19.000 0.187 0.000 0.815 59 A HN 0.354 nan 8.150 nan 0.000 0.443 60 L N -0.623 120.605 121.223 0.009 0.000 2.083 60 L HA -0.218 4.123 4.340 0.001 0.000 0.209 60 L C 2.545 179.413 176.870 -0.005 0.000 1.083 60 L CA 1.631 56.463 54.840 -0.013 0.000 0.752 60 L CB -0.639 41.389 42.059 -0.053 0.000 0.899 60 L HN 0.473 nan 8.230 nan 0.000 0.433 61 E N 0.181 120.382 120.200 0.001 0.000 2.110 61 E HA -0.216 4.134 4.350 0.001 0.000 0.193 61 E C 2.320 178.937 176.600 0.028 0.000 0.988 61 E CA 1.058 57.464 56.400 0.010 0.000 0.804 61 E CB -0.129 29.577 29.700 0.011 0.000 0.745 61 E HN 0.487 nan 8.360 nan 0.000 0.458 62 L N 0.504 121.750 121.223 0.038 0.000 2.156 62 L HA -0.129 4.212 4.340 0.001 0.000 0.208 62 L C 2.366 179.270 176.870 0.057 0.000 1.095 62 L CA 0.698 55.568 54.840 0.051 0.000 0.770 62 L CB -0.257 41.837 42.059 0.058 0.000 0.914 62 L HN 0.152 nan 8.230 nan 0.000 0.439 63 I N -0.088 120.511 120.570 0.047 0.000 2.252 63 I HA -0.295 3.876 4.170 0.001 0.000 0.245 63 I C 2.680 178.828 176.117 0.052 0.000 1.102 63 I CA 1.247 62.575 61.300 0.047 0.000 1.385 63 I CB -0.284 37.730 38.000 0.023 0.000 1.064 63 I HN 0.227 nan 8.210 nan 0.000 0.414 64 K N 1.570 121.989 120.400 0.033 0.000 2.063 64 K HA -0.266 4.055 4.320 0.001 0.000 0.208 64 K C 2.221 178.887 176.600 0.110 0.000 1.048 64 K CA 1.654 57.978 56.287 0.060 0.000 0.928 64 K CB -0.042 32.473 32.500 0.024 0.000 0.713 64 K HN 0.113 nan 8.250 nan 0.000 0.442 65 K N -0.273 120.173 120.400 0.078 0.000 2.032 65 K HA -0.144 4.177 4.320 0.001 0.000 0.209 65 K C 2.062 178.717 176.600 0.091 0.000 1.048 65 K CA 1.845 58.177 56.287 0.075 0.000 0.927 65 K CB -0.458 32.080 32.500 0.063 0.000 0.712 65 K HN 0.315 nan 8.250 nan 0.000 0.441 66 G N 0.044 108.907 108.800 0.105 0.000 2.421 66 G HA2 -0.320 3.640 3.960 0.001 0.000 0.216 66 G HA3 -0.320 3.640 3.960 0.001 0.000 0.216 66 G C 1.397 176.389 174.900 0.153 0.000 1.171 66 G CA 1.083 46.260 45.100 0.128 0.000 0.775 66 G HN 0.489 nan 8.290 nan 0.000 0.543 67 Y N 2.017 122.312 120.300 -0.008 0.000 2.097 67 Y HA -0.200 4.351 4.550 0.001 0.000 0.282 67 Y C 3.052 178.939 175.900 -0.022 0.000 1.152 67 Y CA 2.485 60.502 58.100 -0.138 0.000 1.136 67 Y CB -0.708 37.547 38.460 -0.342 0.000 0.975 67 Y HN 0.190 nan 8.280 nan 0.000 0.498 68 T N 0.732 115.192 114.554 -0.156 0.000 2.684 68 T HA -0.245 4.105 4.350 0.001 0.000 0.267 68 T C 1.738 176.382 174.700 -0.094 0.000 1.036 68 T CA 1.934 63.924 62.100 -0.183 0.000 1.148 68 T CB -0.321 68.541 68.868 -0.009 0.000 0.863 68 T HN 0.493 nan 8.240 nan 0.000 0.436 69 Q N 0.348 120.156 119.800 0.014 0.000 2.124 69 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 69 Q C 2.475 178.579 176.000 0.173 0.000 0.977 69 Q CA 1.203 57.059 55.803 0.089 0.000 0.850 69 Q CB -0.184 28.637 28.738 0.137 0.000 0.901 69 Q HN 0.367 nan 8.270 nan 0.000 0.429 70 Q N 0.898 120.809 119.800 0.185 0.000 2.170 70 Q HA -0.090 4.251 4.340 0.001 0.000 0.203 70 Q C 1.727 177.946 176.000 0.365 0.000 0.976 70 Q CA 1.137 57.139 55.803 0.331 0.000 0.858 70 Q CB -0.099 28.820 28.738 0.303 0.000 0.907 70 Q HN 0.400 nan 8.270 nan 0.000 0.433 71 L N -0.393 120.904 121.223 0.123 0.000 2.265 71 L HA -0.121 4.220 4.340 0.001 0.000 0.215 71 L C 2.222 179.061 176.870 -0.051 0.000 1.117 71 L CA 0.761 55.640 54.840 0.065 0.000 0.782 71 L CB -0.805 41.181 42.059 -0.121 0.000 0.914 71 L HN 0.256 nan 8.230 nan 0.000 0.441 72 A N -0.078 122.635 122.820 -0.180 0.000 2.076 72 A HA -0.171 4.150 4.320 0.001 0.000 0.220 72 A C 1.613 178.777 177.584 -0.701 0.000 1.160 72 A CA 1.537 53.269 52.037 -0.508 0.000 0.653 72 A CB -0.536 18.014 19.000 -0.750 0.000 0.801 72 A HN 0.427 nan 8.150 nan 0.000 0.455 73 F N -1.093 118.896 119.950 0.065 0.000 2.653 73 F HA 0.293 4.821 4.527 0.001 0.000 0.304 73 F C 0.942 176.681 175.800 -0.103 0.000 1.092 73 F CA -0.472 57.559 58.000 0.052 0.000 1.279 73 F CB 0.168 39.242 39.000 0.124 0.000 1.044 73 F HN 0.014 nan 8.300 nan 0.000 0.564 74 R N 2.319 122.698 120.500 -0.203 0.000 2.370 74 R HA 0.146 4.487 4.340 0.001 0.000 0.309 74 R C 0.002 176.033 176.300 -0.449 0.000 1.059 74 R CA 0.011 55.648 56.100 -0.771 0.000 0.981 74 R CB 0.420 30.380 30.300 -0.566 0.000 0.972 74 R HN 0.307 nan 8.270 nan 0.000 0.437 75 Q N 4.701 124.210 119.800 -0.485 0.000 2.256 75 Q HA 0.149 4.490 4.340 0.001 0.000 0.232 75 Q C -1.689 174.156 176.000 -0.258 0.000 0.965 75 Q CA -1.925 53.700 55.803 -0.297 0.000 0.908 75 Q CB 0.822 29.401 28.738 -0.266 0.000 1.209 75 Q HN 0.484 nan 8.270 nan 0.000 0.489 76 P HA -0.215 nan 4.420 nan 0.000 0.218 76 P C 1.146 178.379 177.300 -0.111 0.000 1.146 76 P CA 1.612 64.645 63.100 -0.112 0.000 0.813 76 P CB 0.102 31.764 31.700 -0.063 0.000 0.778 77 S N -2.693 112.918 115.700 -0.148 0.000 2.507 77 S HA -0.028 4.443 4.470 0.001 0.000 0.235 77 S C 1.244 175.716 174.600 -0.213 0.000 0.988 77 S CA 0.896 59.018 58.200 -0.129 0.000 0.944 77 S CB -0.898 62.188 63.200 -0.190 0.000 0.762 77 S HN 0.051 nan 8.310 nan 0.000 0.526 78 S N -0.643 114.872 115.700 -0.308 0.000 2.765 78 S HA -0.126 4.345 4.470 0.001 0.000 0.266 78 S C 0.476 174.742 174.600 -0.557 0.000 1.302 78 S CA 0.549 58.554 58.200 -0.326 0.000 1.274 78 S CB -2.105 61.041 63.200 -0.089 0.000 1.559 78 S HN 1.287 nan 8.310 nan 0.000 0.658 79 A N 0.027 122.324 122.820 -0.871 0.000 2.257 79 A HA 0.784 5.104 4.320 0.001 0.000 0.289 79 A C -0.280 176.799 177.584 -0.842 0.000 1.095 79 A CA 0.011 51.412 52.037 -1.061 0.000 0.836 79 A CB 0.338 18.083 19.000 -2.092 0.000 1.111 79 A HN 0.304 nan 8.150 nan 0.000 0.497 80 F N -1.041 118.683 119.950 -0.378 0.000 2.546 80 F HA 0.687 5.215 4.527 0.001 0.000 0.320 80 F C 0.531 176.262 175.800 -0.114 0.000 1.076 80 F CA 0.178 58.075 58.000 -0.172 0.000 0.928 80 F CB 2.434 41.355 39.000 -0.131 0.000 1.189 80 F HN 0.796 nan 8.300 nan 0.000 0.465 81 A N 0.706 123.600 122.820 0.124 0.000 2.593 81 A HA 0.739 5.060 4.320 0.001 0.000 0.290 81 A C 0.291 177.853 177.584 -0.037 0.000 1.126 81 A CA -0.146 51.928 52.037 0.062 0.000 0.695 81 A CB 0.795 19.833 19.000 0.063 0.000 1.290 81 A HN 0.951 nan 8.150 nan 0.000 0.414 82 A N -0.224 122.471 122.820 -0.209 0.000 1.940 82 A HA 0.318 4.639 4.320 0.001 0.000 0.219 82 A C 0.350 177.363 177.584 -0.952 0.000 1.176 82 A CA 1.743 53.363 52.037 -0.695 0.000 0.631 82 A CB -0.527 17.965 19.000 -0.846 0.000 0.814 82 A HN 0.869 nan 8.150 nan 0.000 0.446 83 F N -4.370 115.648 119.950 0.113 0.000 2.629 83 F HA 0.461 4.989 4.527 0.001 0.000 0.316 83 F C 1.090 177.014 175.800 0.207 0.000 1.081 83 F CA -0.905 57.228 58.000 0.222 0.000 0.954 83 F CB 1.337 40.419 39.000 0.135 0.000 1.337 83 F HN -0.223 nan 8.300 nan 0.000 0.474 84 V N 0.591 120.740 119.914 0.391 0.000 2.332 84 V HA -0.240 3.881 4.120 0.001 0.000 0.248 84 V C 1.259 177.445 176.094 0.153 0.000 1.055 84 V CA 1.734 64.151 62.300 0.194 0.000 1.038 84 V CB -0.568 31.326 31.823 0.118 0.000 0.651 84 V HN 0.573 nan 8.190 nan 0.000 0.450 85 K N 0.682 121.186 120.400 0.173 0.000 3.173 85 K HA 0.285 4.606 4.320 0.001 0.000 0.255 85 K C 0.254 176.940 176.600 0.143 0.000 1.235 85 K CA -0.054 56.304 56.287 0.118 0.000 1.250 85 K CB 0.069 32.613 32.500 0.073 0.000 1.382 85 K HN 0.296 nan 8.250 nan 0.000 0.421 86 R N 0.464 121.063 120.500 0.166 0.000 2.621 86 R HA 0.386 4.727 4.340 0.001 0.000 0.284 86 R C -1.138 175.232 176.300 0.116 0.000 0.998 86 R CA -0.547 55.650 56.100 0.162 0.000 0.895 86 R CB 1.559 32.000 30.300 0.234 0.000 1.195 86 R HN 0.231 nan 8.270 nan 0.000 0.450 87 A N 5.422 128.307 122.820 0.108 0.000 2.540 87 A HA 0.263 4.583 4.320 0.001 0.000 0.239 87 A C -2.066 175.586 177.584 0.114 0.000 1.061 87 A CA -0.878 51.224 52.037 0.109 0.000 0.758 87 A CB -0.239 18.830 19.000 0.115 0.000 0.991 87 A HN 0.530 nan 8.150 nan 0.000 0.502 88 P HA 0.101 nan 4.420 nan 0.000 0.271 88 P C -0.262 177.162 177.300 0.207 0.000 1.216 88 P CA -0.006 63.129 63.100 0.059 0.000 0.776 88 P CB 1.028 32.635 31.700 -0.154 0.000 0.881 89 S N 1.544 117.357 115.700 0.188 0.000 2.475 89 S HA 0.198 4.668 4.470 0.001 0.000 0.281 89 S C 1.369 176.198 174.600 0.383 0.000 1.198 89 S CA -0.326 58.036 58.200 0.271 0.000 1.063 89 S CB -0.071 63.273 63.200 0.239 0.000 0.972 89 S HN 0.385 nan 8.310 nan 0.000 0.486 90 T N 4.679 119.495 114.554 0.435 0.000 2.652 90 T HA -0.148 4.203 4.350 0.001 0.000 0.267 90 T C 1.201 176.098 174.700 0.329 0.000 1.039 90 T CA 1.861 64.216 62.100 0.425 0.000 1.153 90 T CB -0.514 68.522 68.868 0.281 0.000 0.863 90 T HN 0.889 nan 8.240 nan 0.000 0.428 91 W N 1.340 122.728 121.300 0.146 0.000 2.354 91 W HA -0.087 4.574 4.660 0.001 0.000 0.315 91 W C 2.017 178.630 176.519 0.157 0.000 1.206 91 W CA 0.694 58.097 57.345 0.098 0.000 1.290 91 W CB -0.641 28.766 29.460 -0.088 0.000 1.152 91 W HN 0.130 nan 8.180 nan 0.000 0.489 92 L N 0.650 122.102 121.223 0.381 0.000 2.042 92 L HA -0.191 4.149 4.340 0.001 0.000 0.210 92 L C 2.347 179.189 176.870 -0.046 0.000 1.076 92 L CA 2.743 57.695 54.840 0.186 0.000 0.749 92 L CB -1.297 40.913 42.059 0.252 0.000 0.893 92 L HN -0.039 nan 8.230 nan 0.000 0.432 93 T N -0.362 114.233 114.554 0.069 0.000 2.746 93 T HA -0.146 4.205 4.350 0.001 0.000 0.267 93 T C 1.897 176.546 174.700 -0.084 0.000 1.039 93 T CA 1.305 63.444 62.100 0.064 0.000 1.142 93 T CB -0.521 68.469 68.868 0.203 0.000 0.866 93 T HN 0.511 nan 8.240 nan 0.000 0.444 94 A N 0.439 123.208 122.820 -0.085 0.000 1.933 94 A HA -0.089 4.232 4.320 0.001 0.000 0.218 94 A C 2.111 179.483 177.584 -0.352 0.000 1.175 94 A CA 1.388 53.294 52.037 -0.218 0.000 0.628 94 A CB -0.936 17.946 19.000 -0.197 0.000 0.814 94 A HN 0.548 nan 8.150 nan 0.000 0.444 95 Y N 0.584 120.551 120.300 -0.555 0.000 2.200 95 Y HA -0.145 4.406 4.550 0.001 0.000 0.290 95 Y C 2.412 177.985 175.900 -0.544 0.000 1.137 95 Y CA 1.529 59.255 58.100 -0.623 0.000 1.163 95 Y CB -0.499 37.382 38.460 -0.965 0.000 0.988 95 Y HN 0.063 nan 8.280 nan 0.000 0.518 96 V N -0.898 118.605 119.914 -0.685 0.000 2.287 96 V HA -0.344 3.777 4.120 0.001 0.000 0.248 96 V C 2.443 177.985 176.094 -0.919 0.000 1.053 96 V CA 1.842 63.519 62.300 -1.038 0.000 1.027 96 V CB -1.056 29.926 31.823 -1.401 0.000 0.646 96 V HN 0.318 nan 8.190 nan 0.000 0.447 97 V N -0.203 119.369 119.914 -0.570 0.000 2.324 97 V HA -0.360 3.760 4.120 0.001 0.000 0.250 97 V C 2.421 178.352 176.094 -0.271 0.000 1.060 97 V CA 2.632 64.742 62.300 -0.317 0.000 1.042 97 V CB -0.659 31.042 31.823 -0.204 0.000 0.650 97 V HN 0.575 nan 8.190 nan 0.000 0.450 98 K N -0.360 119.809 120.400 -0.385 0.000 2.025 98 K HA -0.122 4.199 4.320 0.001 0.000 0.207 98 K C 2.052 178.524 176.600 -0.214 0.000 1.049 98 K CA 1.450 57.549 56.287 -0.314 0.000 0.933 98 K CB -0.153 32.081 32.500 -0.444 0.000 0.714 98 K HN 0.304 nan 8.250 nan 0.000 0.438 99 V N 1.097 120.776 119.914 -0.391 0.000 2.255 99 V HA -0.249 3.872 4.120 0.001 0.000 0.247 99 V C 2.223 178.407 176.094 0.149 0.000 1.051 99 V CA 1.708 63.934 62.300 -0.123 0.000 1.018 99 V CB -0.625 31.013 31.823 -0.310 0.000 0.641 99 V HN 0.245 nan 8.190 nan 0.000 0.445 100 F N 0.907 120.770 119.950 -0.144 0.000 2.171 100 F HA -0.135 4.392 4.527 0.001 0.000 0.300 100 F C 2.726 178.487 175.800 -0.065 0.000 1.090 100 F CA 1.341 59.299 58.000 -0.071 0.000 1.293 100 F CB -1.404 37.579 39.000 -0.030 0.000 1.013 100 F HN 0.094 nan 8.300 nan 0.000 0.486 101 S N 0.223 115.998 115.700 0.126 0.000 2.368 101 S HA -0.158 4.313 4.470 0.001 0.000 0.225 101 S C 2.101 176.730 174.600 0.048 0.000 1.030 101 S CA 0.912 59.147 58.200 0.058 0.000 0.999 101 S CB -0.498 62.711 63.200 0.015 0.000 0.844 101 S HN 0.152 nan 8.310 nan 0.000 0.459 102 L N 1.386 122.640 121.223 0.053 0.000 2.083 102 L HA 0.001 4.342 4.340 0.001 0.000 0.209 102 L C 2.458 179.356 176.870 0.046 0.000 1.083 102 L CA 1.512 56.371 54.840 0.033 0.000 0.752 102 L CB -0.874 41.157 42.059 -0.046 0.000 0.899 102 L HN 0.309 nan 8.230 nan 0.000 0.433 103 A N -1.419 121.422 122.820 0.034 0.000 2.168 103 A HA -0.048 4.273 4.320 0.001 0.000 0.215 103 A C 2.285 179.823 177.584 -0.077 0.000 1.152 103 A CA 0.850 52.872 52.037 -0.025 0.000 0.716 103 A CB -0.662 18.294 19.000 -0.074 0.000 0.794 103 A HN 0.198 nan 8.150 nan 0.000 0.465 104 V N 0.878 120.762 119.914 -0.049 0.000 2.568 104 V HA -0.287 3.834 4.120 0.001 0.000 0.253 104 V C 1.695 177.763 176.094 -0.043 0.000 1.072 104 V CA 2.251 64.514 62.300 -0.061 0.000 1.084 104 V CB -1.041 30.769 31.823 -0.021 0.000 0.676 104 V HN 0.721 nan 8.190 nan 0.000 0.469 105 N N -0.836 117.858 118.700 -0.010 0.000 2.398 105 N HA 0.153 4.894 4.740 0.001 0.000 0.188 105 N C 1.309 176.809 175.510 -0.016 0.000 1.122 105 N CA 0.398 53.448 53.050 0.001 0.000 0.866 105 N CB 0.245 38.757 38.487 0.042 0.000 0.970 105 N HN 0.402 nan 8.380 nan 0.000 0.462 106 L N -0.397 120.804 121.223 -0.037 0.000 2.586 106 L HA 0.418 4.759 4.340 0.001 0.000 0.204 106 L C 0.479 177.299 176.870 -0.083 0.000 1.053 106 L CA 0.144 54.958 54.840 -0.044 0.000 0.856 106 L CB 0.191 42.239 42.059 -0.018 0.000 1.192 106 L HN 0.104 nan 8.230 nan 0.000 0.484 107 I N -3.517 116.976 120.570 -0.129 0.000 3.191 107 I HA 0.736 4.906 4.170 0.001 0.000 0.313 107 I C -0.417 175.567 176.117 -0.223 0.000 1.193 107 I CA -1.219 59.980 61.300 -0.169 0.000 0.968 107 I CB 1.856 39.734 38.000 -0.204 0.000 1.262 107 I HN -0.166 nan 8.210 nan 0.000 0.456 108 A N 3.604 126.293 122.820 -0.219 0.000 2.520 108 A HA 0.564 4.885 4.320 0.001 0.000 0.245 108 A C -0.329 176.992 177.584 -0.438 0.000 1.072 108 A CA 0.222 52.122 52.037 -0.229 0.000 0.761 108 A CB -0.219 18.696 19.000 -0.141 0.000 1.004 108 A HN 0.510 nan 8.150 nan 0.000 0.499 109 I N 2.662 123.013 120.570 -0.366 0.000 2.466 109 I HA 0.197 4.368 4.170 0.001 0.000 0.289 109 I C -0.488 175.551 176.117 -0.130 0.000 1.026 109 I CA -0.647 60.377 61.300 -0.460 0.000 1.078 109 I CB 1.800 39.577 38.000 -0.371 0.000 1.249 109 I HN 0.664 nan 8.210 nan 0.000 0.429 110 D N 3.936 124.359 120.400 0.038 0.000 2.358 110 D HA 0.105 4.746 4.640 0.001 0.000 0.258 110 D C 0.952 177.319 176.300 0.112 0.000 1.223 110 D CA 0.425 54.489 54.000 0.107 0.000 0.886 110 D CB 1.202 42.110 40.800 0.180 0.000 1.120 110 D HN 0.399 nan 8.370 nan 0.000 0.482 111 S N 3.065 118.807 115.700 0.071 0.000 2.423 111 S HA -0.151 4.320 4.470 0.001 0.000 0.231 111 S C 1.715 176.369 174.600 0.090 0.000 1.014 111 S CA 0.713 58.957 58.200 0.073 0.000 0.965 111 S CB 0.075 63.302 63.200 0.045 0.000 0.785 111 S HN 0.598 nan 8.310 nan 0.000 0.495 112 Q N 0.250 120.102 119.800 0.087 0.000 2.119 112 Q HA -0.067 4.274 4.340 0.001 0.000 0.201 112 Q C 2.175 178.243 176.000 0.113 0.000 0.972 112 Q CA 1.153 57.006 55.803 0.083 0.000 0.847 112 Q CB -0.145 28.631 28.738 0.063 0.000 0.903 112 Q HN 0.386 nan 8.270 nan 0.000 0.433 113 V N 0.774 120.785 119.914 0.161 0.000 2.270 113 V HA -0.251 3.870 4.120 0.001 0.000 0.245 113 V C 2.144 178.399 176.094 0.268 0.000 1.043 113 V CA 1.436 63.877 62.300 0.235 0.000 1.014 113 V CB -0.510 31.523 31.823 0.350 0.000 0.645 113 V HN 0.322 nan 8.190 nan 0.000 0.447 114 L N 0.081 121.462 121.223 0.264 0.000 2.005 114 L HA -0.139 4.202 4.340 0.001 0.000 0.207 114 L C 2.329 179.286 176.870 0.146 0.000 1.072 114 L CA 2.266 57.242 54.840 0.227 0.000 0.744 114 L CB -0.863 41.314 42.059 0.197 0.000 0.895 114 L HN 0.403 nan 8.230 nan 0.000 0.433 115 c N -0.221 118.450 118.600 0.119 0.000 2.464 115 c HA 0.135 4.706 4.570 0.001 0.000 0.278 115 c C 2.705 176.856 174.090 0.103 0.000 1.375 115 c CA 0.160 56.544 56.329 0.093 0.000 1.761 115 c CB -1.856 40.696 42.510 0.071 0.000 1.944 115 c HN 0.727 nan 8.230 nan 0.000 0.509 116 G N 0.853 109.719 108.800 0.110 0.000 2.408 116 G HA2 0.007 3.968 3.960 0.001 0.000 0.217 116 G HA3 0.007 3.968 3.960 0.001 0.000 0.217 116 G C 1.857 176.847 174.900 0.150 0.000 1.150 116 G CA 0.974 46.140 45.100 0.110 0.000 0.776 116 G HN 0.583 nan 8.290 nan 0.000 0.542 117 A N 0.221 123.136 122.820 0.158 0.000 1.902 117 A HA 0.086 4.407 4.320 0.001 0.000 0.217 117 A C 2.599 180.321 177.584 0.231 0.000 1.181 117 A CA 1.730 53.887 52.037 0.199 0.000 0.623 117 A CB -0.643 18.483 19.000 0.209 0.000 0.818 117 A HN 0.233 nan 8.150 nan 0.000 0.443 118 V N 0.248 120.251 119.914 0.149 0.000 2.287 118 V HA -0.306 3.814 4.120 0.001 0.000 0.248 118 V C 2.499 178.681 176.094 0.146 0.000 1.053 118 V CA 2.442 64.810 62.300 0.114 0.000 1.027 118 V CB -0.678 31.186 31.823 0.068 0.000 0.646 118 V HN 0.547 nan 8.190 nan 0.000 0.447 119 K N -1.447 119.043 120.400 0.150 0.000 2.032 119 K HA -0.273 4.047 4.320 0.001 0.000 0.209 119 K C 1.955 178.661 176.600 0.177 0.000 1.048 119 K CA 2.188 58.557 56.287 0.138 0.000 0.927 119 K CB -0.359 32.215 32.500 0.123 0.000 0.712 119 K HN 0.636 nan 8.250 nan 0.000 0.441 120 W N 1.922 123.250 121.300 0.047 0.000 2.335 120 W HA -0.199 4.462 4.660 0.001 0.000 0.311 120 W C 1.571 178.138 176.519 0.080 0.000 1.213 120 W CA 1.348 58.723 57.345 0.050 0.000 1.274 120 W CB -0.368 29.114 29.460 0.037 0.000 1.148 120 W HN -0.050 nan 8.180 nan 0.000 0.498 121 L N 0.203 121.553 121.223 0.212 0.000 1.990 121 L HA -0.304 4.037 4.340 0.001 0.000 0.213 121 L C 2.458 179.388 176.870 0.100 0.000 1.072 121 L CA 2.018 56.888 54.840 0.050 0.000 0.755 121 L CB -0.931 41.187 42.059 0.098 0.000 0.889 121 L HN 0.055 nan 8.230 nan 0.000 0.432 122 I N -0.755 119.899 120.570 0.141 0.000 2.202 122 I HA -0.288 3.883 4.170 0.001 0.000 0.242 122 I C 2.342 178.434 176.117 -0.042 0.000 1.091 122 I CA 1.241 62.610 61.300 0.114 0.000 1.368 122 I CB -0.219 37.839 38.000 0.096 0.000 1.058 122 I HN 0.188 nan 8.210 nan 0.000 0.410 123 L N -0.058 121.125 121.223 -0.066 0.000 2.156 123 L HA -0.109 4.232 4.340 0.001 0.000 0.208 123 L C 2.329 179.088 176.870 -0.184 0.000 1.095 123 L CA 1.032 55.814 54.840 -0.097 0.000 0.770 123 L CB -0.374 41.659 42.059 -0.043 0.000 0.914 123 L HN 0.252 nan 8.230 nan 0.000 0.439 124 E N -0.579 119.408 120.200 -0.355 0.000 2.340 124 E HA 0.037 4.388 4.350 0.001 0.000 0.198 124 E C 1.366 177.721 176.600 -0.409 0.000 0.961 124 E CA 0.451 56.579 56.400 -0.453 0.000 0.905 124 E CB 0.455 29.679 29.700 -0.793 0.000 0.884 124 E HN 0.232 nan 8.360 nan 0.000 0.491 125 K N 0.471 120.635 120.400 -0.393 0.000 2.438 125 K HA 0.187 4.507 4.320 0.001 0.000 0.206 125 K C 0.309 176.838 176.600 -0.119 0.000 1.081 125 K CA -0.044 56.104 56.287 -0.232 0.000 1.053 125 K CB 1.377 33.721 32.500 -0.261 0.000 0.908 125 K HN 0.048 nan 8.250 nan 0.000 0.556 126 Q N 1.787 121.436 119.800 -0.251 0.000 2.290 126 Q HA 0.189 4.530 4.340 0.001 0.000 0.259 126 Q C -0.661 175.125 176.000 -0.357 0.000 0.941 126 Q CA -0.312 55.166 55.803 -0.541 0.000 0.912 126 Q CB 1.053 29.310 28.738 -0.801 0.000 1.244 126 Q HN -0.061 nan 8.270 nan 0.000 0.441 127 K N 3.887 124.077 120.400 -0.349 0.000 2.180 127 K HA 0.112 4.433 4.320 0.001 0.000 0.251 127 K C -1.843 174.620 176.600 -0.229 0.000 1.014 127 K CA -1.553 54.586 56.287 -0.247 0.000 0.913 127 K CB 0.338 32.699 32.500 -0.232 0.000 1.008 127 K HN 0.441 nan 8.250 nan 0.000 0.490 128 P HA -0.185 nan 4.420 nan 0.000 0.219 128 P C 0.334 177.569 177.300 -0.109 0.000 1.146 128 P CA 1.329 64.358 63.100 -0.118 0.000 0.808 128 P CB 0.071 31.723 31.700 -0.081 0.000 0.779 129 D N -2.215 118.113 120.400 -0.121 0.000 2.349 129 D HA 0.075 4.716 4.640 0.001 0.000 0.224 129 D C 1.466 177.705 176.300 -0.102 0.000 1.029 129 D CA 0.782 54.742 54.000 -0.068 0.000 0.879 129 D CB -0.739 40.050 40.800 -0.018 0.000 0.906 129 D HN 0.241 nan 8.370 nan 0.000 0.528 130 G N -0.616 108.045 108.800 -0.232 0.000 2.218 130 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 130 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 130 G C 0.166 174.775 174.900 -0.485 0.000 0.994 130 G CA 0.003 44.936 45.100 -0.278 0.000 0.637 130 G HN 0.354 nan 8.290 nan 0.000 0.505 131 V N 1.813 121.354 119.914 -0.621 0.000 2.655 131 V HA 0.480 4.600 4.120 0.001 0.000 0.300 131 V C 0.562 176.347 176.094 -0.514 0.000 1.044 131 V CA 0.182 62.082 62.300 -0.666 0.000 1.095 131 V CB 0.602 31.977 31.823 -0.746 0.000 0.952 131 V HN 0.203 nan 8.190 nan 0.000 0.485 132 F N 3.352 123.198 119.950 -0.172 0.000 2.404 132 F HA 0.508 5.036 4.527 0.001 0.000 0.339 132 F C 0.376 176.134 175.800 -0.070 0.000 1.105 132 F CA -0.086 57.857 58.000 -0.096 0.000 1.087 132 F CB 1.275 40.258 39.000 -0.028 0.000 1.143 132 F HN 0.442 nan 8.300 nan 0.000 0.491 133 Q N 2.227 122.098 119.800 0.118 0.000 2.353 133 Q HA 0.356 4.697 4.340 0.001 0.000 0.268 133 Q C -1.357 174.701 176.000 0.098 0.000 1.045 133 Q CA -1.019 54.821 55.803 0.061 0.000 0.811 133 Q CB 1.951 30.681 28.738 -0.014 0.000 1.305 133 Q HN 0.592 nan 8.270 nan 0.000 0.447 134 E N 2.329 122.591 120.200 0.103 0.000 2.146 134 E HA 0.137 4.488 4.350 0.001 0.000 0.282 134 E C -0.802 175.855 176.600 0.095 0.000 0.989 134 E CA -0.023 56.453 56.400 0.127 0.000 0.799 134 E CB 0.995 30.771 29.700 0.126 0.000 1.088 134 E HN 0.584 nan 8.360 nan 0.000 0.397 135 D N 3.246 123.716 120.400 0.116 0.000 2.407 135 D HA 0.195 4.836 4.640 0.001 0.000 0.208 135 D C -0.471 175.890 176.300 0.101 0.000 1.083 135 D CA 0.243 54.299 54.000 0.094 0.000 0.844 135 D CB 0.810 41.664 40.800 0.091 0.000 0.967 135 D HN 0.360 nan 8.370 nan 0.000 0.506 136 A N 1.865 124.760 122.820 0.125 0.000 3.156 136 A HA 0.449 4.770 4.320 0.001 0.000 0.311 136 A C -2.770 174.878 177.584 0.106 0.000 1.129 136 A CA -1.021 51.084 52.037 0.113 0.000 0.809 136 A CB 0.773 19.853 19.000 0.134 0.000 1.257 136 A HN -0.214 nan 8.150 nan 0.000 0.491 137 P HA 0.196 nan 4.420 nan 0.000 0.266 137 P C 0.709 178.023 177.300 0.023 0.000 1.193 137 P CA 0.129 63.247 63.100 0.030 0.000 0.770 137 P CB 0.574 32.263 31.700 -0.017 0.000 0.836 138 V N 1.173 121.082 119.914 -0.007 0.000 2.999 138 V HA 0.015 4.136 4.120 0.001 0.000 0.307 138 V C 1.485 177.555 176.094 -0.040 0.000 1.084 138 V CA 0.256 62.550 62.300 -0.011 0.000 1.155 138 V CB -0.441 31.352 31.823 -0.049 0.000 0.975 138 V HN 0.429 nan 8.190 nan 0.000 0.490 139 I N 1.058 121.625 120.570 -0.005 0.000 2.333 139 I HA -0.048 4.123 4.170 0.001 0.000 0.246 139 I C 1.430 177.474 176.117 -0.122 0.000 1.106 139 I CA 0.850 62.124 61.300 -0.043 0.000 1.411 139 I CB -0.401 37.597 38.000 -0.002 0.000 1.082 139 I HN 0.710 nan 8.210 nan 0.000 0.420 140 H N 3.557 122.579 119.070 -0.081 0.000 3.198 140 H HA 0.081 4.638 4.556 0.001 0.000 0.255 140 H C 0.837 176.049 175.328 -0.193 0.000 1.729 140 H CA 0.013 55.998 56.048 -0.105 0.000 1.495 140 H CB 0.375 30.075 29.762 -0.104 0.000 1.807 140 H HN 0.377 nan 8.280 nan 0.000 0.554 141 Q N 1.191 120.919 119.800 -0.121 0.000 2.364 141 Q HA -0.132 4.209 4.340 0.001 0.000 0.209 141 Q C 1.900 177.779 176.000 -0.203 0.000 0.977 141 Q CA 0.722 56.406 55.803 -0.199 0.000 0.885 141 Q CB 0.240 28.892 28.738 -0.144 0.000 0.941 141 Q HN 0.736 nan 8.270 nan 0.000 0.464 142 E N 0.540 120.657 120.200 -0.138 0.000 2.347 142 E HA -0.175 4.176 4.350 0.001 0.000 0.196 142 E C 1.674 178.141 176.600 -0.223 0.000 1.008 142 E CA 0.786 57.081 56.400 -0.176 0.000 0.852 142 E CB -0.391 29.087 29.700 -0.370 0.000 0.783 142 E HN 0.530 nan 8.360 nan 0.000 0.505 143 M N 0.242 119.687 119.600 -0.259 0.000 2.561 143 M HA 0.229 4.709 4.480 0.001 0.000 0.238 143 M C 1.796 177.848 176.300 -0.412 0.000 1.131 143 M CA 0.541 55.687 55.300 -0.257 0.000 1.046 143 M CB -0.333 32.160 32.600 -0.178 0.000 1.532 143 M HN 0.112 nan 8.290 nan 0.000 0.497 144 I N -2.453 117.750 120.570 -0.613 0.000 3.928 144 I HA 0.537 4.708 4.170 0.001 0.000 0.335 144 I C 0.990 176.844 176.117 -0.438 0.000 1.325 144 I CA 0.068 60.853 61.300 -0.859 0.000 1.107 144 I CB -0.597 36.527 38.000 -1.460 0.000 1.014 144 I HN 0.410 nan 8.210 nan 0.000 0.400 145 G N 2.108 110.759 108.800 -0.249 0.000 2.614 145 G HA2 -0.388 3.573 3.960 0.001 0.000 0.303 145 G HA3 -0.388 3.573 3.960 0.001 0.000 0.303 145 G C 0.862 175.309 174.900 -0.755 0.000 1.270 145 G CA 0.316 45.313 45.100 -0.171 0.000 0.988 145 G HN 0.637 nan 8.290 nan 0.000 0.551 146 G N -0.868 107.313 108.800 -1.031 0.000 2.776 146 G HA2 0.260 4.220 3.960 0.001 0.000 0.209 146 G HA3 0.260 4.220 3.960 0.001 0.000 0.209 146 G C 1.629 175.614 174.900 -1.525 0.000 1.145 146 G CA 1.187 45.086 45.100 -2.001 0.000 0.791 146 G HN 0.547 nan 8.290 nan 0.000 0.530 147 L N -0.005 120.715 121.223 -0.838 0.000 2.201 147 L HA 0.126 4.466 4.340 0.001 0.000 0.212 147 L C 1.875 178.470 176.870 -0.458 0.000 1.105 147 L CA 0.509 55.055 54.840 -0.490 0.000 0.775 147 L CB -0.253 41.591 42.059 -0.358 0.000 0.913 147 L HN 0.157 nan 8.230 nan 0.000 0.440 148 R N 0.914 121.099 120.500 -0.526 0.000 2.484 148 R HA -0.072 4.268 4.340 0.001 0.000 0.293 148 R C 0.303 176.461 176.300 -0.237 0.000 1.023 148 R CA 0.214 56.114 56.100 -0.333 0.000 1.037 148 R CB 0.005 30.162 30.300 -0.238 0.000 0.951 148 R HN 0.311 nan 8.270 nan 0.000 0.418 149 N N 1.231 119.842 118.700 -0.149 0.000 2.778 149 N HA -0.274 4.466 4.740 0.001 0.000 0.249 149 N C -1.000 174.454 175.510 -0.094 0.000 1.069 149 N CA 1.116 54.114 53.050 -0.086 0.000 0.831 149 N CB -1.067 37.403 38.487 -0.029 0.000 1.142 149 N HN 0.646 nan 8.380 nan 0.000 0.573 150 N N 2.034 120.645 118.700 -0.148 0.000 2.411 150 N HA 0.073 4.814 4.740 0.001 0.000 0.259 150 N C 1.201 176.681 175.510 -0.049 0.000 1.103 150 N CA -0.126 52.855 53.050 -0.115 0.000 0.954 150 N CB 0.361 38.744 38.487 -0.175 0.000 1.085 150 N HN 0.267 nan 8.380 nan 0.000 0.485 151 N N 2.858 121.546 118.700 -0.020 0.000 2.512 151 N HA -0.124 4.617 4.740 0.001 0.000 0.183 151 N C -0.489 175.032 175.510 0.019 0.000 1.073 151 N CA 0.764 53.813 53.050 -0.001 0.000 0.911 151 N CB 0.060 38.549 38.487 0.003 0.000 0.964 151 N HN 0.585 nan 8.380 nan 0.000 0.447 152 E N 1.041 121.259 120.200 0.030 0.000 2.368 152 E HA 0.048 4.399 4.350 0.001 0.000 0.283 152 E C 1.011 177.659 176.600 0.081 0.000 1.476 152 E CA -0.281 56.155 56.400 0.059 0.000 1.786 152 E CB 0.514 30.252 29.700 0.063 0.000 1.518 152 E HN 0.391 nan 8.360 nan 0.000 0.456 153 K N 1.125 121.562 120.400 0.061 0.000 2.032 153 K HA -0.222 4.099 4.320 0.001 0.000 0.209 153 K C 0.935 177.595 176.600 0.100 0.000 1.048 153 K CA 1.662 57.984 56.287 0.059 0.000 0.927 153 K CB 0.205 32.724 32.500 0.031 0.000 0.712 153 K HN 0.104 nan 8.250 nan 0.000 0.441 154 D N 0.363 120.835 120.400 0.121 0.000 2.097 154 D HA -0.148 4.493 4.640 0.001 0.000 0.197 154 D C 2.063 178.517 176.300 0.256 0.000 0.984 154 D CA 1.100 55.180 54.000 0.134 0.000 0.826 154 D CB -0.054 40.819 40.800 0.122 0.000 0.973 154 D HN 0.241 nan 8.370 nan 0.000 0.460 155 M N 0.567 120.362 119.600 0.325 0.000 2.086 155 M HA -0.067 4.414 4.480 0.001 0.000 0.261 155 M C 2.324 178.764 176.300 0.235 0.000 1.067 155 M CA 0.899 56.396 55.300 0.327 0.000 1.116 155 M CB -1.015 31.703 32.600 0.197 0.000 1.348 155 M HN -0.037 nan 8.290 nan 0.000 0.407 156 A N 0.036 122.971 122.820 0.192 0.000 1.873 156 A HA -0.150 4.171 4.320 0.001 0.000 0.215 156 A C 2.203 179.922 177.584 0.226 0.000 1.186 156 A CA 1.353 53.509 52.037 0.198 0.000 0.616 156 A CB -0.928 18.192 19.000 0.201 0.000 0.823 156 A HN 0.410 nan 8.150 nan 0.000 0.442 157 L N -0.253 121.096 121.223 0.210 0.000 2.056 157 L HA -0.086 4.255 4.340 0.001 0.000 0.207 157 L C 2.457 179.496 176.870 0.283 0.000 1.078 157 L CA 2.712 57.704 54.840 0.254 0.000 0.749 157 L CB -0.970 41.212 42.059 0.205 0.000 0.901 157 L HN 0.373 nan 8.230 nan 0.000 0.433 158 T N -0.160 114.555 114.554 0.268 0.000 2.746 158 T HA -0.156 4.194 4.350 0.001 0.000 0.267 158 T C 1.920 176.766 174.700 0.244 0.000 1.039 158 T CA 1.332 63.627 62.100 0.325 0.000 1.142 158 T CB -0.529 68.506 68.868 0.277 0.000 0.866 158 T HN 0.520 nan 8.240 nan 0.000 0.444 159 A N 1.153 124.089 122.820 0.194 0.000 1.883 159 A HA -0.069 4.252 4.320 0.001 0.000 0.217 159 A C 2.025 179.636 177.584 0.046 0.000 1.186 159 A CA 1.559 53.648 52.037 0.087 0.000 0.624 159 A CB -1.067 17.959 19.000 0.044 0.000 0.822 159 A HN 0.478 nan 8.150 nan 0.000 0.444 160 F N 0.801 120.741 119.950 -0.017 0.000 2.069 160 F HA -0.190 4.338 4.527 0.001 0.000 0.298 160 F C 2.283 178.020 175.800 -0.106 0.000 1.113 160 F CA 2.224 60.210 58.000 -0.023 0.000 1.214 160 F CB -0.382 38.668 39.000 0.083 0.000 0.978 160 F HN 0.035 nan 8.300 nan 0.000 0.474 161 V N 0.505 120.376 119.914 -0.072 0.000 2.343 161 V HA -0.274 3.846 4.120 0.001 0.000 0.247 161 V C 2.351 178.194 176.094 -0.417 0.000 1.051 161 V CA 1.684 63.736 62.300 -0.413 0.000 1.036 161 V CB -0.954 30.399 31.823 -0.782 0.000 0.654 161 V HN 0.472 nan 8.190 nan 0.000 0.451 162 L N 0.215 121.314 121.223 -0.205 0.000 2.043 162 L HA -0.189 4.151 4.340 0.001 0.000 0.212 162 L C 2.184 178.945 176.870 -0.183 0.000 1.075 162 L CA 1.976 56.754 54.840 -0.103 0.000 0.752 162 L CB -0.568 41.504 42.059 0.021 0.000 0.891 162 L HN 0.238 nan 8.230 nan 0.000 0.432 163 I N -1.114 119.316 120.570 -0.233 0.000 2.226 163 I HA -0.310 3.860 4.170 0.001 0.000 0.245 163 I C 2.404 178.370 176.117 -0.252 0.000 1.100 163 I CA 1.402 62.554 61.300 -0.246 0.000 1.374 163 I CB -0.444 37.450 38.000 -0.176 0.000 1.057 163 I HN 0.237 nan 8.210 nan 0.000 0.413 164 S N 0.830 116.302 115.700 -0.381 0.000 2.356 164 S HA -0.126 4.345 4.470 0.001 0.000 0.223 164 S C 1.986 176.449 174.600 -0.227 0.000 1.032 164 S CA 1.265 59.251 58.200 -0.357 0.000 1.005 164 S CB -0.364 62.543 63.200 -0.489 0.000 0.867 164 S HN 0.345 nan 8.310 nan 0.000 0.449 165 L N 1.359 122.454 121.223 -0.213 0.000 2.083 165 L HA -0.143 4.198 4.340 0.001 0.000 0.209 165 L C 2.776 179.593 176.870 -0.089 0.000 1.083 165 L CA 1.014 55.779 54.840 -0.126 0.000 0.752 165 L CB -0.604 41.400 42.059 -0.092 0.000 0.899 165 L HN 0.320 nan 8.230 nan 0.000 0.433 166 Q N -0.141 119.594 119.800 -0.107 0.000 2.124 166 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 166 Q C 2.068 178.032 176.000 -0.060 0.000 0.977 166 Q CA 1.356 57.107 55.803 -0.087 0.000 0.850 166 Q CB -0.080 28.581 28.738 -0.129 0.000 0.901 166 Q HN 0.412 nan 8.270 nan 0.000 0.429 167 E N 0.516 120.677 120.200 -0.065 0.000 2.152 167 E HA -0.045 4.306 4.350 0.001 0.000 0.192 167 E C 1.511 178.099 176.600 -0.020 0.000 0.983 167 E CA 1.064 57.447 56.400 -0.028 0.000 0.818 167 E CB -0.042 29.642 29.700 -0.027 0.000 0.758 167 E HN 0.313 nan 8.360 nan 0.000 0.467 168 A N 0.222 123.021 122.820 -0.036 0.000 2.132 168 A HA 0.007 4.328 4.320 0.001 0.000 0.213 168 A C 1.943 179.524 177.584 -0.004 0.000 1.154 168 A CA 0.865 52.893 52.037 -0.015 0.000 0.753 168 A CB -0.331 18.657 19.000 -0.021 0.000 0.826 168 A HN 0.171 nan 8.150 nan 0.000 0.469 169 K N 0.411 120.803 120.400 -0.012 0.000 2.063 169 K HA -0.254 4.066 4.320 0.001 0.000 0.208 169 K C 1.578 178.179 176.600 0.001 0.000 1.048 169 K CA 1.998 58.281 56.287 -0.006 0.000 0.928 169 K CB -0.254 32.237 32.500 -0.015 0.000 0.713 169 K HN 0.373 nan 8.250 nan 0.000 0.442 170 D N -0.095 120.306 120.400 0.003 0.000 2.178 170 D HA -0.119 4.521 4.640 0.001 0.000 0.202 170 D C 1.653 177.958 176.300 0.009 0.000 0.974 170 D CA 1.081 55.084 54.000 0.006 0.000 0.841 170 D CB 0.131 40.936 40.800 0.009 0.000 0.953 170 D HN 0.324 nan 8.370 nan 0.000 0.478 171 I N -0.621 119.956 120.570 0.012 0.000 2.480 171 I HA -0.099 4.072 4.170 0.001 0.000 0.251 171 I C 1.957 178.086 176.117 0.020 0.000 1.124 171 I CA 0.581 61.890 61.300 0.016 0.000 1.444 171 I CB 0.114 38.126 38.000 0.020 0.000 1.098 171 I HN 0.178 nan 8.210 nan 0.000 0.428 172 c N 0.508 119.120 118.600 0.020 0.000 2.865 172 c HA 0.063 4.634 4.570 0.001 0.000 0.280 172 c C 2.562 176.666 174.090 0.022 0.000 1.255 172 c CA -0.060 56.285 56.329 0.026 0.000 1.705 172 c CB -0.859 41.671 42.510 0.032 0.000 2.080 172 c HN 0.566 nan 8.230 nan 0.000 0.591 173 E N 2.007 122.217 120.200 0.016 0.000 2.153 173 E HA -0.278 4.073 4.350 0.001 0.000 0.194 173 E C 1.752 178.360 176.600 0.014 0.000 0.988 173 E CA 1.381 57.789 56.400 0.013 0.000 0.811 173 E CB -0.402 29.302 29.700 0.008 0.000 0.746 173 E HN 0.719 nan 8.360 nan 0.000 0.466 174 E N 1.182 121.390 120.200 0.013 0.000 2.150 174 E HA -0.195 4.156 4.350 0.001 0.000 0.193 174 E C 2.143 178.752 176.600 0.016 0.000 0.985 174 E CA 1.306 57.714 56.400 0.012 0.000 0.814 174 E CB 0.092 29.798 29.700 0.011 0.000 0.752 174 E HN 0.568 nan 8.360 nan 0.000 0.466 175 Q N -0.376 119.436 119.800 0.020 0.000 2.319 175 Q HA 0.111 4.452 4.340 0.001 0.000 0.202 175 Q C -0.208 175.809 176.000 0.028 0.000 0.896 175 Q CA 0.041 55.858 55.803 0.024 0.000 0.942 175 Q CB 1.050 29.805 28.738 0.028 0.000 1.083 175 Q HN -0.015 nan 8.270 nan 0.000 0.510 176 V N 2.898 122.829 119.914 0.028 0.000 2.305 176 V HA 0.149 4.270 4.120 0.001 0.000 0.275 176 V C 0.181 176.289 176.094 0.024 0.000 1.020 176 V CA -0.813 61.506 62.300 0.032 0.000 0.811 176 V CB 1.150 32.997 31.823 0.040 0.000 1.031 176 V HN 0.235 nan 8.190 nan 0.000 0.439 177 N N 2.064 120.776 118.700 0.020 0.000 2.149 177 N HA -0.122 4.619 4.740 0.001 0.000 0.188 177 N C 1.699 177.217 175.510 0.012 0.000 1.019 177 N CA 1.566 54.624 53.050 0.014 0.000 0.857 177 N CB 0.142 38.636 38.487 0.011 0.000 0.997 177 N HN 0.568 nan 8.380 nan 0.000 0.426 178 S N 0.814 116.523 115.700 0.015 0.000 2.562 178 S HA 0.057 4.528 4.470 0.001 0.000 0.221 178 S C 1.733 176.344 174.600 0.019 0.000 0.975 178 S CA -0.230 57.977 58.200 0.012 0.000 0.918 178 S CB 0.048 63.255 63.200 0.011 0.000 0.772 178 S HN 0.145 nan 8.310 nan 0.000 0.531 179 L N 3.093 124.330 121.223 0.024 0.000 1.994 179 L HA 0.015 4.356 4.340 0.001 0.000 0.208 179 L C -1.192 175.690 176.870 0.021 0.000 1.071 179 L CA 2.013 56.871 54.840 0.029 0.000 0.745 179 L CB -1.589 40.485 42.059 0.026 0.000 0.892 179 L HN 0.106 nan 8.230 nan 0.000 0.431 180 P HA -0.075 nan 4.420 nan 0.000 0.216 180 P C 1.649 178.950 177.300 0.002 0.000 1.153 180 P CA 1.719 64.822 63.100 0.004 0.000 0.848 180 P CB -0.383 31.317 31.700 -0.000 0.000 0.787 181 G N -0.595 108.205 108.800 0.000 0.000 2.422 181 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 181 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 181 G C 1.876 176.771 174.900 -0.008 0.000 1.146 181 G CA 1.075 46.171 45.100 -0.007 0.000 0.769 181 G HN 0.320 nan 8.290 nan 0.000 0.547 182 S N 0.156 115.858 115.700 0.004 0.000 2.368 182 S HA -0.062 4.409 4.470 0.001 0.000 0.225 182 S C 2.412 177.038 174.600 0.044 0.000 1.030 182 S CA 1.111 59.319 58.200 0.014 0.000 0.999 182 S CB -0.279 62.967 63.200 0.077 0.000 0.844 182 S HN 0.364 nan 8.310 nan 0.000 0.459 183 I N 0.978 121.577 120.570 0.048 0.000 2.179 183 I HA -0.167 4.004 4.170 0.001 0.000 0.242 183 I C 2.621 178.750 176.117 0.019 0.000 1.088 183 I CA 1.542 62.866 61.300 0.041 0.000 1.357 183 I CB -0.790 37.217 38.000 0.012 0.000 1.051 183 I HN 0.327 nan 8.210 nan 0.000 0.409 184 T N 0.689 115.246 114.554 0.004 0.000 2.684 184 T HA -0.212 4.139 4.350 0.001 0.000 0.267 184 T C 1.911 176.613 174.700 0.003 0.000 1.036 184 T CA 1.417 63.515 62.100 -0.003 0.000 1.148 184 T CB -0.174 68.688 68.868 -0.009 0.000 0.863 184 T HN 0.302 nan 8.240 nan 0.000 0.436 185 K N 0.970 121.367 120.400 -0.006 0.000 2.057 185 K HA 0.025 4.345 4.320 0.001 0.000 0.207 185 K C 2.713 179.324 176.600 0.018 0.000 1.049 185 K CA 1.166 57.445 56.287 -0.012 0.000 0.931 185 K CB -0.326 32.136 32.500 -0.064 0.000 0.714 185 K HN 0.281 nan 8.250 nan 0.000 0.440 186 A N 1.299 124.129 122.820 0.017 0.000 1.883 186 A HA -0.133 4.188 4.320 0.001 0.000 0.217 186 A C 2.441 180.101 177.584 0.128 0.000 1.186 186 A CA 2.084 54.175 52.037 0.089 0.000 0.624 186 A CB -1.328 17.776 19.000 0.174 0.000 0.822 186 A HN 0.445 nan 8.150 nan 0.000 0.444 187 G N -0.339 108.500 108.800 0.064 0.000 2.418 187 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 187 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 187 G C 1.137 176.054 174.900 0.029 0.000 1.158 187 G CA 1.256 46.371 45.100 0.026 0.000 0.771 187 G HN 0.455 nan 8.290 nan 0.000 0.545 188 D N 0.017 120.441 120.400 0.040 0.000 2.104 188 D HA -0.129 4.512 4.640 0.001 0.000 0.194 188 D C 1.948 178.286 176.300 0.063 0.000 0.994 188 D CA 0.647 54.669 54.000 0.036 0.000 0.830 188 D CB -0.431 40.392 40.800 0.038 0.000 0.959 188 D HN 0.290 nan 8.370 nan 0.000 0.452 189 F N 1.193 121.134 119.950 -0.016 0.000 2.075 189 F HA -0.132 4.395 4.527 0.001 0.000 0.297 189 F C 2.161 177.975 175.800 0.024 0.000 1.113 189 F CA 1.196 59.195 58.000 -0.003 0.000 1.218 189 F CB -0.372 38.621 39.000 -0.012 0.000 0.984 189 F HN -0.104 nan 8.300 nan 0.000 0.472 190 L N 0.050 121.310 121.223 0.062 0.000 2.012 190 L HA -0.238 4.103 4.340 0.001 0.000 0.210 190 L C 2.548 179.387 176.870 -0.051 0.000 1.073 190 L CA 2.025 56.864 54.840 -0.001 0.000 0.748 190 L CB -0.950 41.162 42.059 0.088 0.000 0.891 190 L HN 0.244 nan 8.230 nan 0.000 0.431 191 E N 0.342 120.508 120.200 -0.056 0.000 2.085 191 E HA -0.255 4.096 4.350 0.001 0.000 0.194 191 E C 2.192 178.757 176.600 -0.059 0.000 0.994 191 E CA 1.241 57.603 56.400 -0.064 0.000 0.801 191 E CB -0.021 29.638 29.700 -0.070 0.000 0.743 191 E HN 0.466 nan 8.360 nan 0.000 0.453 192 A N 0.492 123.248 122.820 -0.106 0.000 2.019 192 A HA -0.153 4.168 4.320 0.001 0.000 0.219 192 A C 1.445 178.943 177.584 -0.144 0.000 1.164 192 A CA 1.691 53.660 52.037 -0.114 0.000 0.644 192 A CB -0.309 18.620 19.000 -0.118 0.000 0.805 192 A HN 0.325 nan 8.150 nan 0.000 0.449 193 N N -3.059 115.510 118.700 -0.219 0.000 2.171 193 N HA 0.144 4.884 4.740 0.001 0.000 0.212 193 N C 0.969 176.428 175.510 -0.085 0.000 1.184 193 N CA -0.150 52.769 53.050 -0.218 0.000 0.888 193 N CB -0.014 38.197 38.487 -0.460 0.000 1.038 193 N HN 0.454 nan 8.380 nan 0.000 0.517 194 Y N 1.534 121.753 120.300 -0.134 0.000 2.165 194 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 194 Y C 1.907 177.788 175.900 -0.032 0.000 1.155 194 Y CA 1.585 59.644 58.100 -0.067 0.000 1.164 194 Y CB 0.058 38.487 38.460 -0.052 0.000 0.978 194 Y HN 0.032 nan 8.280 nan 0.000 0.513 195 M N 0.205 119.851 119.600 0.078 0.000 2.446 195 M HA -0.189 4.291 4.480 0.001 0.000 0.263 195 M C 0.878 177.147 176.300 -0.052 0.000 1.066 195 M CA 1.214 56.527 55.300 0.021 0.000 1.087 195 M CB -0.971 31.658 32.600 0.048 0.000 1.406 195 M HN 0.356 nan 8.290 nan 0.000 0.459 196 N N 0.239 118.895 118.700 -0.073 0.000 2.280 196 N HA 0.184 4.924 4.740 0.001 0.000 0.192 196 N C 0.372 175.829 175.510 -0.088 0.000 1.109 196 N CA 0.045 53.053 53.050 -0.069 0.000 0.855 196 N CB 0.405 38.859 38.487 -0.054 0.000 0.974 196 N HN 0.343 nan 8.380 nan 0.000 0.482 197 L N 0.886 122.018 121.223 -0.152 0.000 2.506 197 L HA -0.048 4.293 4.340 0.001 0.000 0.281 197 L C 1.475 178.287 176.870 -0.097 0.000 1.228 197 L CA 0.542 55.294 54.840 -0.148 0.000 0.850 197 L CB 0.550 42.443 42.059 -0.277 0.000 1.110 197 L HN 0.045 nan 8.230 nan 0.000 0.496 198 Q N 0.945 120.715 119.800 -0.050 0.000 2.369 198 Q HA 0.153 4.494 4.340 0.001 0.000 0.254 198 Q C 0.334 176.335 176.000 0.001 0.000 0.858 198 Q CA -0.119 55.669 55.803 -0.024 0.000 0.961 198 Q CB 0.897 29.628 28.738 -0.012 0.000 1.119 198 Q HN 0.461 nan 8.270 nan 0.000 0.538 199 R N 0.244 120.759 120.500 0.025 0.000 2.297 199 R HA 0.228 4.569 4.340 0.001 0.000 0.308 199 R C 0.588 176.954 176.300 0.110 0.000 1.029 199 R CA 0.096 56.242 56.100 0.076 0.000 0.929 199 R CB 0.865 31.230 30.300 0.108 0.000 1.046 199 R HN -0.032 nan 8.270 nan 0.000 0.461 200 S N 3.086 118.869 115.700 0.138 0.000 2.383 200 S HA -0.221 4.250 4.470 0.001 0.000 0.229 200 S C 1.356 176.122 174.600 0.277 0.000 1.030 200 S CA 1.298 59.625 58.200 0.211 0.000 1.002 200 S CB -0.386 62.917 63.200 0.173 0.000 0.829 200 S HN 0.745 nan 8.310 nan 0.000 0.467 201 Y N 2.569 122.955 120.300 0.143 0.000 2.128 201 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 201 Y C 2.532 178.483 175.900 0.084 0.000 1.154 201 Y CA 2.085 60.260 58.100 0.125 0.000 1.149 201 Y CB -0.800 37.708 38.460 0.080 0.000 0.976 201 Y HN 0.224 nan 8.280 nan 0.000 0.505 202 T N -0.630 114.046 114.554 0.204 0.000 2.857 202 T HA -0.141 4.210 4.350 0.001 0.000 0.266 202 T C 2.043 176.754 174.700 0.018 0.000 1.048 202 T CA 1.296 63.453 62.100 0.094 0.000 1.139 202 T CB -0.761 68.176 68.868 0.116 0.000 0.874 202 T HN 0.209 nan 8.240 nan 0.000 0.455 203 V N 1.872 121.805 119.914 0.031 0.000 2.324 203 V HA -0.228 3.892 4.120 0.001 0.000 0.250 203 V C 2.904 179.150 176.094 0.252 0.000 1.060 203 V CA 1.884 64.227 62.300 0.071 0.000 1.042 203 V CB -1.221 30.681 31.823 0.132 0.000 0.650 203 V HN 0.566 nan 8.190 nan 0.000 0.450 204 A N -0.443 122.416 122.820 0.065 0.000 1.841 204 A HA -0.166 4.154 4.320 0.001 0.000 0.214 204 A C 2.264 179.786 177.584 -0.103 0.000 1.195 204 A CA 1.961 53.941 52.037 -0.095 0.000 0.611 204 A CB -0.551 18.270 19.000 -0.298 0.000 0.835 204 A HN 0.468 nan 8.150 nan 0.000 0.443 205 I N -0.511 119.860 120.570 -0.332 0.000 2.179 205 I HA -0.241 3.930 4.170 0.001 0.000 0.242 205 I C 2.643 178.638 176.117 -0.204 0.000 1.088 205 I CA 1.417 62.390 61.300 -0.546 0.000 1.357 205 I CB -0.152 37.336 38.000 -0.854 0.000 1.051 205 I HN 0.334 nan 8.210 nan 0.000 0.409 206 A N 0.359 123.166 122.820 -0.022 0.000 1.969 206 A HA -0.057 4.263 4.320 0.001 0.000 0.218 206 A C 2.296 179.918 177.584 0.063 0.000 1.169 206 A CA 1.389 53.486 52.037 0.100 0.000 0.635 206 A CB -1.336 17.826 19.000 0.269 0.000 0.810 206 A HN 0.533 nan 8.150 nan 0.000 0.445 207 G N -1.204 107.675 108.800 0.131 0.000 2.421 207 G HA2 -0.296 3.665 3.960 0.001 0.000 0.216 207 G HA3 -0.296 3.665 3.960 0.001 0.000 0.216 207 G C 1.541 176.244 174.900 -0.327 0.000 1.171 207 G CA 1.301 46.269 45.100 -0.220 0.000 0.775 207 G HN 0.527 nan 8.290 nan 0.000 0.543 208 Y N 2.254 122.364 120.300 -0.315 0.000 2.128 208 Y HA -0.066 4.485 4.550 0.001 0.000 0.284 208 Y C 2.916 178.707 175.900 -0.182 0.000 1.154 208 Y CA 1.174 59.137 58.100 -0.228 0.000 1.149 208 Y CB -0.821 37.596 38.460 -0.072 0.000 0.976 208 Y HN 0.257 nan 8.280 nan 0.000 0.505 209 A N 0.302 122.962 122.820 -0.267 0.000 1.883 209 A HA -0.189 4.132 4.320 0.001 0.000 0.217 209 A C 2.437 179.857 177.584 -0.274 0.000 1.186 209 A CA 2.011 53.850 52.037 -0.329 0.000 0.624 209 A CB -1.222 17.672 19.000 -0.177 0.000 0.822 209 A HN 0.549 nan 8.150 nan 0.000 0.444 210 L N -0.986 120.086 121.223 -0.252 0.000 2.093 210 L HA -0.164 4.177 4.340 0.001 0.000 0.208 210 L C 3.087 179.801 176.870 -0.260 0.000 1.085 210 L CA 0.950 55.631 54.840 -0.264 0.000 0.755 210 L CB -0.519 41.319 42.059 -0.369 0.000 0.904 210 L HN 0.445 nan 8.230 nan 0.000 0.435 211 A N -0.529 122.120 122.820 -0.284 0.000 1.933 211 A HA -0.247 4.074 4.320 0.001 0.000 0.218 211 A C 2.194 179.674 177.584 -0.172 0.000 1.175 211 A CA 1.410 53.309 52.037 -0.229 0.000 0.628 211 A CB -0.445 18.420 19.000 -0.225 0.000 0.814 211 A HN 0.472 nan 8.150 nan 0.000 0.444 212 Q N -1.119 118.545 119.800 -0.227 0.000 2.234 212 Q HA -0.092 4.249 4.340 0.001 0.000 0.206 212 Q C 1.621 177.535 176.000 -0.143 0.000 0.980 212 Q CA 1.563 57.243 55.803 -0.205 0.000 0.869 212 Q CB -0.214 28.325 28.738 -0.330 0.000 0.912 212 Q HN 0.739 nan 8.270 nan 0.000 0.436 213 M N -1.524 117.988 119.600 -0.147 0.000 2.371 213 M HA 0.192 4.672 4.480 0.001 0.000 0.246 213 M C 0.771 177.013 176.300 -0.097 0.000 1.103 213 M CA 0.415 55.649 55.300 -0.110 0.000 1.010 213 M CB 0.974 33.509 32.600 -0.108 0.000 1.457 213 M HN 0.300 nan 8.290 nan 0.000 0.486 214 G N 1.806 110.542 108.800 -0.106 0.000 2.160 214 G HA2 -0.286 3.675 3.960 0.001 0.000 0.251 214 G HA3 -0.286 3.675 3.960 0.001 0.000 0.251 214 G C 0.769 175.605 174.900 -0.106 0.000 1.008 214 G CA 0.304 45.348 45.100 -0.093 0.000 0.724 214 G HN 0.533 nan 8.290 nan 0.000 0.514 215 R N -1.298 119.119 120.500 -0.138 0.000 2.397 215 R HA 0.288 4.628 4.340 0.001 0.000 0.241 215 R C 0.697 176.874 176.300 -0.205 0.000 0.914 215 R CA -0.350 55.661 56.100 -0.148 0.000 1.071 215 R CB 0.431 30.645 30.300 -0.142 0.000 1.116 215 R HN 0.312 nan 8.270 nan 0.000 0.524 216 L N 3.050 124.129 121.223 -0.240 0.000 2.356 216 L HA 0.163 4.503 4.340 0.001 0.000 0.282 216 L C -0.230 176.526 176.870 -0.190 0.000 1.132 216 L CA 0.426 55.085 54.840 -0.301 0.000 0.923 216 L CB -0.362 41.457 42.059 -0.400 0.000 1.278 216 L HN 0.032 nan 8.230 nan 0.000 0.436 217 K N 2.261 122.576 120.400 -0.143 0.000 2.533 217 K HA 0.855 5.175 4.320 0.001 0.000 0.284 217 K C 0.273 176.845 176.600 -0.048 0.000 1.025 217 K CA -0.558 55.681 56.287 -0.079 0.000 0.900 217 K CB 0.546 33.005 32.500 -0.069 0.000 1.519 217 K HN 0.456 nan 8.250 nan 0.000 0.432 218 G N 0.781 109.568 108.800 -0.022 0.000 2.582 218 G HA2 -0.282 3.679 3.960 0.001 0.000 0.288 218 G HA3 -0.282 3.679 3.960 0.001 0.000 0.288 218 G C -1.649 173.260 174.900 0.015 0.000 1.247 218 G CA 0.308 45.406 45.100 -0.004 0.000 0.972 218 G HN 0.545 nan 8.290 nan 0.000 0.557 219 P HA 0.014 nan 4.420 nan 0.000 0.219 219 P C 2.215 179.572 177.300 0.093 0.000 1.146 219 P CA 1.331 64.461 63.100 0.050 0.000 0.808 219 P CB -0.074 31.652 31.700 0.043 0.000 0.779 220 L N -1.504 119.767 121.223 0.080 0.000 2.027 220 L HA -0.126 4.214 4.340 0.001 0.000 0.206 220 L C 2.337 179.289 176.870 0.137 0.000 1.074 220 L CA 1.427 56.346 54.840 0.132 0.000 0.745 220 L CB -1.662 40.335 42.059 -0.103 0.000 0.898 220 L HN -0.047 nan 8.230 nan 0.000 0.433 221 L N -0.133 121.112 121.223 0.038 0.000 2.046 221 L HA -0.227 4.114 4.340 0.001 0.000 0.208 221 L C 2.310 179.276 176.870 0.159 0.000 1.077 221 L CA 1.755 56.639 54.840 0.072 0.000 0.747 221 L CB -1.018 41.042 42.059 0.002 0.000 0.896 221 L HN 0.451 nan 8.230 nan 0.000 0.432 222 N N -0.119 118.645 118.700 0.108 0.000 2.120 222 N HA -0.287 4.454 4.740 0.001 0.000 0.188 222 N C 2.037 177.617 175.510 0.117 0.000 1.024 222 N CA 1.672 54.775 53.050 0.089 0.000 0.852 222 N CB -0.073 38.450 38.487 0.059 0.000 1.003 222 N HN 0.483 nan 8.380 nan 0.000 0.424 223 K N -0.147 120.357 120.400 0.172 0.000 2.032 223 K HA -0.187 4.134 4.320 0.001 0.000 0.209 223 K C 2.156 178.909 176.600 0.255 0.000 1.048 223 K CA 1.192 57.589 56.287 0.183 0.000 0.927 223 K CB -0.415 32.212 32.500 0.211 0.000 0.712 223 K HN 0.148 nan 8.250 nan 0.000 0.441 224 F N 1.666 121.770 119.950 0.256 0.000 2.095 224 F HA -0.200 4.328 4.527 0.001 0.000 0.298 224 F C 1.656 177.650 175.800 0.324 0.000 1.104 224 F CA 1.531 59.731 58.000 0.333 0.000 1.232 224 F CB -0.175 38.962 39.000 0.229 0.000 0.987 224 F HN -0.016 nan 8.300 nan 0.000 0.475 225 L N -0.317 120.928 121.223 0.036 0.000 2.095 225 L HA -0.136 4.205 4.340 0.001 0.000 0.204 225 L C 2.516 179.261 176.870 -0.208 0.000 1.080 225 L CA 1.654 56.334 54.840 -0.266 0.000 0.759 225 L CB -1.213 40.668 42.059 -0.296 0.000 0.914 225 L HN 0.298 nan 8.230 nan 0.000 0.439 226 T N -5.200 109.298 114.554 -0.093 0.000 3.085 226 T HA -0.085 4.266 4.350 0.001 0.000 0.263 226 T C 1.658 176.255 174.700 -0.171 0.000 1.127 226 T CA 1.089 63.133 62.100 -0.093 0.000 1.103 226 T CB -0.343 68.504 68.868 -0.035 0.000 0.921 226 T HN 0.122 nan 8.240 nan 0.000 0.510 227 T N 2.158 116.586 114.554 -0.210 0.000 2.904 227 T HA 0.320 4.671 4.350 0.001 0.000 0.267 227 T C 1.176 175.524 174.700 -0.587 0.000 1.059 227 T CA 0.647 62.584 62.100 -0.271 0.000 1.137 227 T CB -0.572 68.243 68.868 -0.087 0.000 0.879 227 T HN 0.729 nan 8.240 nan 0.000 0.467 228 A N 1.996 124.223 122.820 -0.988 0.000 2.511 228 A HA 0.226 4.547 4.320 0.001 0.000 0.242 228 A C 0.251 177.446 177.584 -0.649 0.000 1.069 228 A CA 0.094 51.350 52.037 -1.302 0.000 0.763 228 A CB 0.064 18.133 19.000 -1.551 0.000 1.001 228 A HN 0.371 nan 8.150 nan 0.000 0.498 229 K N 1.796 121.858 120.400 -0.564 0.000 2.276 229 K HA 0.206 4.527 4.320 0.001 0.000 0.283 229 K C -0.426 175.969 176.600 -0.343 0.000 1.044 229 K CA -0.269 55.801 56.287 -0.362 0.000 0.944 229 K CB 0.457 32.779 32.500 -0.297 0.000 1.012 229 K HN 0.737 nan 8.250 nan 0.000 0.472 230 D N 2.915 123.169 120.400 -0.243 0.000 2.882 230 D HA -0.206 4.434 4.640 0.001 0.000 0.229 230 D C -0.528 175.624 176.300 -0.247 0.000 1.167 230 D CA 1.123 55.002 54.000 -0.203 0.000 0.759 230 D CB -0.749 39.949 40.800 -0.171 0.000 1.088 230 D HN 0.795 nan 8.370 nan 0.000 0.425 231 K N -1.783 118.447 120.400 -0.284 0.000 3.048 231 K HA -0.305 4.016 4.320 0.001 0.000 0.274 231 K C 0.730 177.076 176.600 -0.422 0.000 1.098 231 K CA 1.525 57.607 56.287 -0.343 0.000 0.807 231 K CB -1.396 30.855 32.500 -0.414 0.000 1.217 231 K HN 0.533 nan 8.250 nan 0.000 0.477 232 N N -0.053 118.423 118.700 -0.374 0.000 2.113 232 N HA 0.002 4.742 4.740 0.001 0.000 0.223 232 N C -0.150 175.145 175.510 -0.358 0.000 1.310 232 N CA -0.181 52.704 53.050 -0.276 0.000 0.896 232 N CB 0.509 38.894 38.487 -0.172 0.000 1.097 232 N HN 0.433 nan 8.380 nan 0.000 0.507 233 R N -1.562 118.592 120.500 -0.577 0.000 2.663 233 R HA 0.311 4.651 4.340 0.001 0.000 0.267 233 R C -1.748 174.266 176.300 -0.477 0.000 1.038 233 R CA -0.777 54.954 56.100 -0.615 0.000 0.886 233 R CB 0.586 29.997 30.300 -1.482 0.000 1.249 233 R HN -0.040 nan 8.270 nan 0.000 0.463 234 W N 1.981 123.091 121.300 -0.316 0.000 2.294 234 W HA 0.359 5.020 4.660 0.001 0.000 0.314 234 W C -0.441 176.008 176.519 -0.115 0.000 1.044 234 W CA -0.257 56.983 57.345 -0.176 0.000 1.284 234 W CB 1.827 31.225 29.460 -0.104 0.000 1.231 234 W HN 0.654 nan 8.180 nan 0.000 0.419 235 E N 2.971 123.171 120.200 0.001 0.000 2.263 235 E HA 0.199 4.550 4.350 0.001 0.000 0.268 235 E C -1.159 175.466 176.600 0.041 0.000 0.884 235 E CA -0.436 55.973 56.400 0.015 0.000 0.766 235 E CB 1.906 31.553 29.700 -0.088 0.000 1.196 235 E HN 0.252 nan 8.360 nan 0.000 0.416 236 D N 4.195 124.654 120.400 0.098 0.000 2.269 236 D HA 0.354 4.994 4.640 0.001 0.000 0.244 236 D C -2.368 173.968 176.300 0.060 0.000 0.992 236 D CA -1.571 52.478 54.000 0.082 0.000 0.894 236 D CB 1.810 42.685 40.800 0.125 0.000 1.248 236 D HN 0.299 nan 8.370 nan 0.000 0.468 237 P HA 0.279 nan 4.420 nan 0.000 0.264 237 P C 0.210 177.527 177.300 0.029 0.000 1.193 237 P CA 0.467 63.581 63.100 0.023 0.000 0.763 237 P CB 0.509 32.217 31.700 0.014 0.000 0.810 238 G N 1.589 110.391 108.800 0.004 0.000 2.318 238 G HA2 -0.094 3.866 3.960 0.001 0.000 0.367 238 G HA3 -0.094 3.866 3.960 0.001 0.000 0.367 238 G C -0.949 173.893 174.900 -0.097 0.000 1.260 238 G CA -1.001 44.082 45.100 -0.029 0.000 1.055 238 G HN 0.610 nan 8.290 nan 0.000 0.484 239 K N 0.310 120.551 120.400 -0.265 0.000 2.477 239 K HA 0.064 4.385 4.320 0.001 0.000 0.275 239 K C 1.737 178.168 176.600 -0.282 0.000 1.054 239 K CA 1.100 57.117 56.287 -0.449 0.000 1.135 239 K CB 0.656 32.488 32.500 -1.112 0.000 0.854 239 K HN 0.683 nan 8.250 nan 0.000 0.484 240 Q N 4.316 124.035 119.800 -0.135 0.000 2.226 240 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 240 Q C 1.249 177.244 176.000 -0.008 0.000 0.975 240 Q CA 1.420 57.214 55.803 -0.015 0.000 0.866 240 Q CB -0.017 28.725 28.738 0.007 0.000 0.915 240 Q HN 0.780 nan 8.270 nan 0.000 0.440 241 L N -0.379 120.785 121.223 -0.097 0.000 2.083 241 L HA -0.122 4.218 4.340 0.001 0.000 0.209 241 L C 1.634 178.587 176.870 0.137 0.000 1.083 241 L CA 1.546 56.347 54.840 -0.066 0.000 0.752 241 L CB -0.799 41.221 42.059 -0.064 0.000 0.899 241 L HN 0.320 nan 8.230 nan 0.000 0.433 242 Y N -0.343 119.986 120.300 0.048 0.000 2.207 242 Y HA -0.198 4.353 4.550 0.001 0.000 0.287 242 Y C 2.477 178.514 175.900 0.229 0.000 1.156 242 Y CA 0.827 59.003 58.100 0.126 0.000 1.182 242 Y CB -1.334 37.152 38.460 0.043 0.000 0.979 242 Y HN 0.346 nan 8.280 nan 0.000 0.521 243 N N -0.162 118.736 118.700 0.331 0.000 2.188 243 N HA -0.110 4.631 4.740 0.001 0.000 0.184 243 N C 2.083 177.792 175.510 0.332 0.000 1.018 243 N CA 1.134 54.365 53.050 0.303 0.000 0.858 243 N CB -0.684 37.946 38.487 0.238 0.000 0.989 243 N HN 0.199 nan 8.380 nan 0.000 0.426 244 V N 1.785 121.866 119.914 0.278 0.000 2.295 244 V HA -0.196 3.925 4.120 0.001 0.000 0.246 244 V C 2.470 178.647 176.094 0.138 0.000 1.049 244 V CA 1.603 64.020 62.300 0.195 0.000 1.024 244 V CB -0.486 31.251 31.823 -0.144 0.000 0.648 244 V HN 0.365 nan 8.190 nan 0.000 0.447 245 E N 0.260 120.548 120.200 0.146 0.000 2.058 245 E HA -0.259 4.092 4.350 0.001 0.000 0.194 245 E C 2.252 178.962 176.600 0.183 0.000 0.997 245 E CA 1.598 58.093 56.400 0.159 0.000 0.801 245 E CB -0.210 29.668 29.700 0.297 0.000 0.746 245 E HN 0.543 nan 8.360 nan 0.000 0.450 246 A N 0.286 123.279 122.820 0.289 0.000 1.902 246 A HA -0.162 4.159 4.320 0.001 0.000 0.217 246 A C 2.389 180.033 177.584 0.100 0.000 1.181 246 A CA 2.112 54.260 52.037 0.185 0.000 0.623 246 A CB -0.952 18.204 19.000 0.260 0.000 0.818 246 A HN 0.353 nan 8.150 nan 0.000 0.443 247 T N -0.038 114.616 114.554 0.168 0.000 2.867 247 T HA -0.074 4.276 4.350 0.001 0.000 0.268 247 T C 2.200 176.926 174.700 0.044 0.000 1.057 247 T CA 1.477 63.672 62.100 0.160 0.000 1.136 247 T CB -0.232 68.803 68.868 0.278 0.000 0.874 247 T HN 0.470 nan 8.240 nan 0.000 0.466 248 S N 0.482 116.192 115.700 0.016 0.000 2.355 248 S HA -0.068 4.402 4.470 0.001 0.000 0.222 248 S C 1.733 176.213 174.600 -0.200 0.000 1.031 248 S CA 0.915 59.057 58.200 -0.097 0.000 0.993 248 S CB -0.471 62.647 63.200 -0.138 0.000 0.859 248 S HN 0.485 nan 8.310 nan 0.000 0.453 249 Y N 1.899 122.099 120.300 -0.166 0.000 2.151 249 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 249 Y C 2.681 178.376 175.900 -0.341 0.000 1.166 249 Y CA 0.683 58.612 58.100 -0.285 0.000 1.163 249 Y CB -0.995 37.355 38.460 -0.184 0.000 0.974 249 Y HN 0.273 nan 8.280 nan 0.000 0.511 250 A N -0.485 122.212 122.820 -0.205 0.000 1.933 250 A HA -0.173 4.147 4.320 0.001 0.000 0.218 250 A C 2.214 179.696 177.584 -0.170 0.000 1.175 250 A CA 1.613 53.418 52.037 -0.385 0.000 0.628 250 A CB -1.071 17.057 19.000 -1.453 0.000 0.814 250 A HN 0.416 nan 8.150 nan 0.000 0.444 251 L N -0.210 120.933 121.223 -0.134 0.000 2.046 251 L HA -0.109 4.232 4.340 0.001 0.000 0.208 251 L C 2.252 179.069 176.870 -0.088 0.000 1.077 251 L CA 1.723 56.535 54.840 -0.047 0.000 0.747 251 L CB -0.611 41.434 42.059 -0.023 0.000 0.896 251 L HN 0.392 nan 8.230 nan 0.000 0.432 252 L N -0.604 120.483 121.223 -0.227 0.000 2.083 252 L HA -0.194 4.147 4.340 0.001 0.000 0.209 252 L C 2.682 179.440 176.870 -0.187 0.000 1.083 252 L CA 1.224 55.860 54.840 -0.340 0.000 0.752 252 L CB -0.941 40.587 42.059 -0.885 0.000 0.899 252 L HN 0.389 nan 8.230 nan 0.000 0.433 253 A N 0.144 122.868 122.820 -0.160 0.000 1.883 253 A HA -0.195 4.126 4.320 0.001 0.000 0.217 253 A C 2.251 179.772 177.584 -0.106 0.000 1.186 253 A CA 1.611 53.603 52.037 -0.073 0.000 0.624 253 A CB -0.780 17.997 19.000 -0.372 0.000 0.822 253 A HN 0.366 nan 8.150 nan 0.000 0.444 254 L N -0.689 120.513 121.223 -0.036 0.000 2.083 254 L HA -0.168 4.172 4.340 0.001 0.000 0.209 254 L C 2.499 179.289 176.870 -0.133 0.000 1.083 254 L CA 0.934 55.764 54.840 -0.018 0.000 0.752 254 L CB -0.470 41.641 42.059 0.086 0.000 0.899 254 L HN 0.382 nan 8.230 nan 0.000 0.433 255 L N -1.123 120.036 121.223 -0.105 0.000 2.093 255 L HA -0.177 4.164 4.340 0.001 0.000 0.208 255 L C 2.792 179.638 176.870 -0.039 0.000 1.085 255 L CA 0.760 55.531 54.840 -0.114 0.000 0.755 255 L CB -0.545 41.528 42.059 0.023 0.000 0.904 255 L HN 0.319 nan 8.230 nan 0.000 0.435 256 Q N 0.274 120.078 119.800 0.007 0.000 2.096 256 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 256 Q C 2.325 178.311 176.000 -0.025 0.000 0.982 256 Q CA 1.537 57.352 55.803 0.020 0.000 0.850 256 Q CB -0.345 28.416 28.738 0.039 0.000 0.901 256 Q HN 0.531 nan 8.270 nan 0.000 0.422 257 L N 0.474 121.657 121.223 -0.066 0.000 2.376 257 L HA -0.064 4.277 4.340 0.001 0.000 0.219 257 L C 0.574 177.415 176.870 -0.048 0.000 1.133 257 L CA 0.416 55.217 54.840 -0.065 0.000 0.816 257 L CB -0.213 41.796 42.059 -0.083 0.000 0.933 257 L HN 0.209 nan 8.230 nan 0.000 0.449 258 K N -0.524 119.816 120.400 -0.100 0.000 3.069 258 K HA -0.227 4.094 4.320 0.001 0.000 0.267 258 K C -0.041 176.468 176.600 -0.152 0.000 1.082 258 K CA 0.678 56.900 56.287 -0.108 0.000 0.782 258 K CB -1.491 31.101 32.500 0.153 0.000 1.230 258 K HN 0.190 nan 8.250 nan 0.000 0.488 259 D N 0.461 120.729 120.400 -0.220 0.000 2.551 259 D HA 0.081 4.721 4.640 0.001 0.000 0.223 259 D C 0.294 176.535 176.300 -0.099 0.000 1.144 259 D CA -0.244 53.720 54.000 -0.060 0.000 1.025 259 D CB -0.292 40.528 40.800 0.034 0.000 1.085 259 D HN 0.131 nan 8.370 nan 0.000 0.506 260 F N 0.468 120.515 119.950 0.161 0.000 2.802 260 F HA 0.026 4.553 4.527 0.001 0.000 0.300 260 F C 1.983 177.878 175.800 0.159 0.000 1.168 260 F CA 0.114 58.215 58.000 0.169 0.000 1.433 260 F CB 0.066 39.148 39.000 0.135 0.000 1.115 260 F HN 0.239 nan 8.300 nan 0.000 0.582 261 D N -0.449 120.112 120.400 0.269 0.000 2.137 261 D HA -0.188 4.453 4.640 0.001 0.000 0.202 261 D C 1.962 178.385 176.300 0.204 0.000 0.970 261 D CA 1.055 55.183 54.000 0.214 0.000 0.837 261 D CB -0.110 40.804 40.800 0.190 0.000 0.981 261 D HN 0.218 nan 8.370 nan 0.000 0.475 262 F N -0.272 119.733 119.950 0.092 0.000 2.569 262 F HA 0.087 4.615 4.527 0.001 0.000 0.295 262 F C 1.887 177.740 175.800 0.089 0.000 1.115 262 F CA 0.242 58.293 58.000 0.084 0.000 1.450 262 F CB 0.217 39.279 39.000 0.102 0.000 1.107 262 F HN -0.154 nan 8.300 nan 0.000 0.563 263 V N 1.752 121.816 119.914 0.250 0.000 2.287 263 V HA -0.234 3.887 4.120 0.001 0.000 0.248 263 V C -0.395 175.749 176.094 0.084 0.000 1.053 263 V CA 2.196 64.602 62.300 0.177 0.000 1.027 263 V CB -1.707 30.223 31.823 0.178 0.000 0.646 263 V HN 0.193 nan 8.190 nan 0.000 0.447 264 P HA -0.115 nan 4.420 nan 0.000 0.215 264 P C -1.357 175.939 177.300 -0.007 0.000 1.157 264 P CA 1.964 65.094 63.100 0.050 0.000 0.874 264 P CB -1.263 30.486 31.700 0.083 0.000 0.790 265 P HA -0.095 nan 4.420 nan 0.000 0.220 265 P C 1.511 178.818 177.300 0.012 0.000 1.148 265 P CA 1.012 64.080 63.100 -0.053 0.000 0.803 265 P CB -0.416 31.187 31.700 -0.163 0.000 0.782 266 V N -0.609 119.320 119.914 0.025 0.000 2.323 266 V HA -0.171 3.950 4.120 0.001 0.000 0.244 266 V C 2.453 178.623 176.094 0.125 0.000 1.041 266 V CA 1.611 63.993 62.300 0.137 0.000 1.025 266 V CB -1.176 30.788 31.823 0.233 0.000 0.656 266 V HN -0.041 nan 8.190 nan 0.000 0.451 267 V N 0.253 120.151 119.914 -0.028 0.000 2.343 267 V HA -0.280 3.840 4.120 0.001 0.000 0.247 267 V C 2.592 178.650 176.094 -0.059 0.000 1.051 267 V CA 2.449 64.653 62.300 -0.159 0.000 1.036 267 V CB -0.806 30.706 31.823 -0.518 0.000 0.654 267 V HN 0.524 nan 8.190 nan 0.000 0.451 268 R N -1.157 119.338 120.500 -0.008 0.000 2.083 268 R HA -0.266 4.075 4.340 0.001 0.000 0.237 268 R C 2.190 178.524 176.300 0.057 0.000 1.137 268 R CA 2.469 58.581 56.100 0.020 0.000 0.951 268 R CB -0.478 29.842 30.300 0.033 0.000 0.851 268 R HN 0.626 nan 8.270 nan 0.000 0.434 269 W N 1.137 122.405 121.300 -0.052 0.000 2.358 269 W HA -0.149 4.512 4.660 0.001 0.000 0.303 269 W C 1.690 178.184 176.519 -0.042 0.000 1.208 269 W CA 1.384 58.706 57.345 -0.038 0.000 1.274 269 W CB -0.306 29.138 29.460 -0.027 0.000 1.138 269 W HN 0.072 nan 8.180 nan 0.000 0.515 270 L N 0.821 122.110 121.223 0.111 0.000 2.012 270 L HA -0.316 4.025 4.340 0.001 0.000 0.210 270 L C 2.379 179.084 176.870 -0.276 0.000 1.073 270 L CA 1.657 56.423 54.840 -0.123 0.000 0.748 270 L CB -1.063 41.011 42.059 0.023 0.000 0.891 270 L HN 0.046 nan 8.230 nan 0.000 0.431 271 N N 0.106 118.696 118.700 -0.184 0.000 2.104 271 N HA -0.205 4.536 4.740 0.001 0.000 0.190 271 N C 1.686 177.072 175.510 -0.208 0.000 1.024 271 N CA 1.274 54.216 53.050 -0.180 0.000 0.853 271 N CB -0.210 38.220 38.487 -0.095 0.000 1.008 271 N HN 0.404 nan 8.380 nan 0.000 0.424 272 E N 0.366 120.426 120.200 -0.232 0.000 2.333 272 E HA -0.127 4.224 4.350 0.001 0.000 0.198 272 E C 1.430 177.841 176.600 -0.315 0.000 1.007 272 E CA 0.503 56.763 56.400 -0.234 0.000 0.845 272 E CB 0.100 29.668 29.700 -0.220 0.000 0.766 272 E HN 0.311 nan 8.360 nan 0.000 0.507 273 Q N 0.096 119.618 119.800 -0.464 0.000 2.297 273 Q HA -0.017 4.324 4.340 0.001 0.000 0.204 273 Q C 0.298 176.183 176.000 -0.191 0.000 0.962 273 Q CA 0.397 55.949 55.803 -0.418 0.000 0.879 273 Q CB -0.035 28.352 28.738 -0.584 0.000 0.947 273 Q HN 0.209 nan 8.270 nan 0.000 0.462 274 R N -0.042 120.345 120.500 -0.188 0.000 3.322 274 R HA -0.237 4.104 4.340 0.001 0.000 0.253 274 R C -0.842 175.419 176.300 -0.065 0.000 0.987 274 R CA 0.285 56.314 56.100 -0.119 0.000 0.666 274 R CB -2.367 27.954 30.300 0.036 0.000 1.072 274 R HN 0.252 nan 8.270 nan 0.000 0.447 275 Y N -0.067 120.052 120.300 -0.302 0.000 2.404 275 Y HA 0.185 4.736 4.550 0.001 0.000 0.344 275 Y C 0.154 175.920 175.900 -0.224 0.000 0.970 275 Y CA -0.539 57.456 58.100 -0.176 0.000 1.180 275 Y CB 0.409 38.761 38.460 -0.179 0.000 1.138 275 Y HN 0.136 nan 8.280 nan 0.000 0.510 276 Y N 4.403 124.497 120.300 -0.344 0.000 2.607 276 Y HA 0.375 4.926 4.550 0.001 0.000 0.266 276 Y C 1.192 177.074 175.900 -0.030 0.000 1.178 276 Y CA 0.204 58.294 58.100 -0.017 0.000 1.226 276 Y CB 0.289 38.841 38.460 0.154 0.000 1.144 276 Y HN 0.920 nan 8.280 nan 0.000 0.528 277 G N -0.062 108.313 108.800 -0.707 0.000 2.828 277 G HA2 0.260 4.221 3.960 0.001 0.000 0.463 277 G HA3 0.260 4.221 3.960 0.001 0.000 0.463 277 G C 0.084 175.010 174.900 0.043 0.000 1.394 277 G CA -0.341 44.544 45.100 -0.358 0.000 0.862 277 G HN 1.134 nan 8.290 nan 0.000 0.540 278 G N -1.744 107.153 108.800 0.162 0.000 2.781 278 G HA2 0.503 4.463 3.960 0.001 0.000 0.683 278 G HA3 0.503 4.463 3.960 0.001 0.000 0.683 278 G C 1.155 176.153 174.900 0.164 0.000 1.390 278 G CA 0.847 46.061 45.100 0.190 0.000 0.850 278 G HN 3.294 nan 8.290 nan 0.000 0.557 279 G N -1.278 107.614 108.800 0.154 0.000 2.612 279 G HA2 0.358 4.319 3.960 0.001 0.000 0.686 279 G HA3 0.358 4.319 3.960 0.001 0.000 0.686 279 G C -0.261 174.751 174.900 0.187 0.000 1.274 279 G CA 0.153 45.353 45.100 0.166 0.000 0.849 279 G HN 2.230 nan 8.290 nan 0.000 0.595 280 Y N 1.337 121.692 120.300 0.092 0.000 2.544 280 Y HA 0.376 4.927 4.550 0.001 0.000 0.330 280 Y C 1.562 177.518 175.900 0.093 0.000 1.136 280 Y CA 1.675 59.825 58.100 0.085 0.000 1.417 280 Y CB 0.721 39.219 38.460 0.064 0.000 1.229 280 Y HN 2.437 nan 8.280 nan 0.000 0.532 281 G N 3.057 111.555 108.800 -0.502 0.000 2.143 281 G HA2 -0.345 3.616 3.960 0.001 0.000 0.248 281 G HA3 -0.345 3.616 3.960 0.001 0.000 0.248 281 G C 0.809 175.695 174.900 -0.023 0.000 0.991 281 G CA 0.712 45.637 45.100 -0.291 0.000 0.689 281 G HN 1.184 nan 8.290 nan 0.000 0.522 282 S N -1.236 114.495 115.700 0.051 0.000 2.575 282 S HA 0.159 4.630 4.470 0.001 0.000 0.215 282 S C 1.942 176.665 174.600 0.206 0.000 0.966 282 S CA 1.366 59.682 58.200 0.194 0.000 0.911 282 S CB 0.007 63.376 63.200 0.281 0.000 0.780 282 S HN 0.397 nan 8.310 nan 0.000 0.514 283 T N 2.830 117.456 114.554 0.121 0.000 2.635 283 T HA -0.136 4.215 4.350 0.001 0.000 0.267 283 T C 1.921 176.760 174.700 0.230 0.000 1.040 283 T CA 1.757 63.954 62.100 0.162 0.000 1.156 283 T CB -0.330 68.581 68.868 0.071 0.000 0.863 283 T HN 0.352 nan 8.240 nan 0.000 0.430 284 Q N 0.586 120.484 119.800 0.163 0.000 2.083 284 Q HA 0.148 4.489 4.340 0.001 0.000 0.198 284 Q C 2.700 178.854 176.000 0.257 0.000 0.969 284 Q CA 1.443 57.376 55.803 0.217 0.000 0.838 284 Q CB -0.883 27.967 28.738 0.187 0.000 0.900 284 Q HN 0.572 nan 8.270 nan 0.000 0.436 285 A N 0.367 123.317 122.820 0.217 0.000 1.902 285 A HA -0.157 4.163 4.320 0.001 0.000 0.217 285 A C 2.334 180.106 177.584 0.313 0.000 1.181 285 A CA 2.014 54.149 52.037 0.163 0.000 0.623 285 A CB -0.791 18.190 19.000 -0.031 0.000 0.818 285 A HN 0.387 nan 8.150 nan 0.000 0.443 286 T N -1.066 113.752 114.554 0.440 0.000 2.737 286 T HA -0.098 4.253 4.350 0.001 0.000 0.265 286 T C 1.628 176.595 174.700 0.445 0.000 1.038 286 T CA 1.455 63.852 62.100 0.496 0.000 1.144 286 T CB -0.396 68.711 68.868 0.399 0.000 0.866 286 T HN 0.459 nan 8.240 nan 0.000 0.434 287 F N 1.459 121.570 119.950 0.269 0.000 2.069 287 F HA -0.152 4.376 4.527 0.001 0.000 0.298 287 F C 2.232 178.118 175.800 0.143 0.000 1.113 287 F CA 1.311 59.447 58.000 0.227 0.000 1.214 287 F CB -0.169 38.996 39.000 0.275 0.000 0.978 287 F HN -0.002 nan 8.300 nan 0.000 0.474 288 M N -0.622 119.189 119.600 0.351 0.000 2.132 288 M HA -0.122 4.359 4.480 0.001 0.000 0.263 288 M C 2.400 178.676 176.300 -0.040 0.000 1.065 288 M CA 1.054 56.401 55.300 0.078 0.000 1.122 288 M CB -1.535 30.977 32.600 -0.147 0.000 1.365 288 M HN 0.198 nan 8.290 nan 0.000 0.411 289 V N 0.021 119.906 119.914 -0.047 0.000 2.343 289 V HA -0.253 3.868 4.120 0.001 0.000 0.247 289 V C 2.122 178.017 176.094 -0.331 0.000 1.051 289 V CA 1.764 63.934 62.300 -0.217 0.000 1.036 289 V CB -0.415 31.242 31.823 -0.276 0.000 0.654 289 V HN 0.236 nan 8.190 nan 0.000 0.451 290 F N -0.066 119.848 119.950 -0.059 0.000 2.259 290 F HA -0.060 4.468 4.527 0.001 0.000 0.298 290 F C 2.490 178.324 175.800 0.056 0.000 1.088 290 F CA 1.703 59.650 58.000 -0.089 0.000 1.358 290 F CB -0.602 38.272 39.000 -0.210 0.000 1.040 290 F HN 0.181 nan 8.300 nan 0.000 0.505 291 Q N 0.407 120.252 119.800 0.075 0.000 2.084 291 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 291 Q C 2.337 178.399 176.000 0.104 0.000 0.978 291 Q CA 1.623 57.457 55.803 0.053 0.000 0.844 291 Q CB -0.183 28.497 28.738 -0.096 0.000 0.898 291 Q HN 0.380 nan 8.270 nan 0.000 0.426 292 A N 0.540 123.375 122.820 0.025 0.000 1.872 292 A HA -0.092 4.229 4.320 0.001 0.000 0.214 292 A C 2.033 179.682 177.584 0.109 0.000 1.187 292 A CA 0.879 52.922 52.037 0.010 0.000 0.614 292 A CB -0.601 18.357 19.000 -0.071 0.000 0.826 292 A HN 0.416 nan 8.150 nan 0.000 0.442 293 L N -0.662 120.631 121.223 0.117 0.000 2.093 293 L HA -0.173 4.167 4.340 0.001 0.000 0.208 293 L C 3.095 180.167 176.870 0.336 0.000 1.085 293 L CA 0.947 55.925 54.840 0.231 0.000 0.755 293 L CB -0.572 41.583 42.059 0.160 0.000 0.904 293 L HN 0.443 nan 8.230 nan 0.000 0.435 294 A N -0.302 122.730 122.820 0.354 0.000 1.883 294 A HA -0.303 4.018 4.320 0.001 0.000 0.217 294 A C 2.219 179.859 177.584 0.093 0.000 1.186 294 A CA 2.022 54.151 52.037 0.152 0.000 0.624 294 A CB -0.535 18.561 19.000 0.161 0.000 0.822 294 A HN 0.384 nan 8.150 nan 0.000 0.444 295 Q N -1.779 118.114 119.800 0.155 0.000 2.119 295 Q HA -0.166 4.174 4.340 0.001 0.000 0.201 295 Q C 1.802 177.897 176.000 0.159 0.000 0.972 295 Q CA 1.943 57.827 55.803 0.136 0.000 0.847 295 Q CB -0.567 28.256 28.738 0.141 0.000 0.903 295 Q HN 0.745 nan 8.270 nan 0.000 0.433 296 Y N 0.538 120.896 120.300 0.098 0.000 2.128 296 Y HA -0.260 4.290 4.550 0.001 0.000 0.284 296 Y C 1.854 177.822 175.900 0.113 0.000 1.154 296 Y CA 2.068 60.249 58.100 0.135 0.000 1.149 296 Y CB -0.134 38.401 38.460 0.124 0.000 0.976 296 Y HN 0.177 nan 8.280 nan 0.000 0.505 297 Q N 0.614 120.371 119.800 -0.071 0.000 2.167 297 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 297 Q C 2.206 178.101 176.000 -0.175 0.000 0.970 297 Q CA 1.729 57.419 55.803 -0.188 0.000 0.855 297 Q CB -0.424 28.264 28.738 -0.084 0.000 0.911 297 Q HN 0.555 nan 8.270 nan 0.000 0.438 298 K N 0.707 121.046 120.400 -0.101 0.000 2.062 298 K HA -0.133 4.187 4.320 0.001 0.000 0.205 298 K C 1.031 177.592 176.600 -0.065 0.000 1.051 298 K CA 1.449 57.691 56.287 -0.075 0.000 0.941 298 K CB 0.230 32.710 32.500 -0.034 0.000 0.719 298 K HN -0.017 nan 8.250 nan 0.000 0.440 299 D N 0.434 120.817 120.400 -0.028 0.000 2.271 299 D HA 0.053 4.694 4.640 0.001 0.000 0.206 299 D C -0.016 176.216 176.300 -0.114 0.000 0.967 299 D CA 0.487 54.509 54.000 0.038 0.000 0.867 299 D CB -0.002 40.953 40.800 0.260 0.000 0.960 299 D HN 0.278 nan 8.370 nan 0.000 0.509 300 A N 2.804 125.461 122.820 -0.273 0.000 2.522 300 A HA 0.284 4.605 4.320 0.001 0.000 0.256 300 A C -1.459 175.881 177.584 -0.407 0.000 1.086 300 A CA -0.854 50.901 52.037 -0.470 0.000 0.763 300 A CB -0.267 18.312 19.000 -0.701 0.000 1.024 300 A HN 0.037 nan 8.150 nan 0.000 0.502 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P CA 0.000 62.900 63.100 -0.333 0.000 0.800 301 P CB 0.000 31.470 31.700 -0.383 0.000 0.726