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 3krc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQPYWAAIEA DIERYLKKSI TIRPPETVFG PMHHLTFAAP ATAASTLCLA DATA SEQUENCE ACELVGGDRS QAMAAAAAIH LVHAAAYVHE HLPLTDGSRP VSKPAIQHKY DATA SEQUENCE GPNVELLTGD GIVPFGFELL AGSVDPARTD DPDRILRVII EISRAGGPEG DATA SEQUENCE MISGLHREEE IVDGNTSLDF IEYVCKKKYG EMHACGAACG AILGGAAEEE DATA SEQUENCE IQKLRNFGLY QGTLRGMMEM KNSHQLIDEN IIGKLKELAL EELGGFHGKN DATA SEQUENCE AELMSSLVAE PSLYAAHHHH H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.620 32.600 0.032 0.000 1.302 2 Q N 2.105 122.001 119.800 0.159 0.000 2.421 2 Q HA 0.250 4.544 4.340 -0.076 0.000 0.255 2 Q C -1.671 174.469 176.000 0.234 0.000 1.013 2 Q CA -1.068 54.872 55.803 0.228 0.000 0.895 2 Q CB 0.491 29.453 28.738 0.373 0.000 1.271 2 Q HN 0.450 nan 8.270 nan 0.000 0.460 3 P HA -0.277 nan 4.420 nan 0.000 0.215 3 P C 0.909 178.289 177.300 0.132 0.000 1.157 3 P CA 1.686 64.863 63.100 0.128 0.000 0.868 3 P CB -0.024 31.739 31.700 0.104 0.000 0.788 4 Y N -0.086 120.212 120.300 -0.003 0.000 2.145 4 Y HA -0.153 4.350 4.550 -0.078 0.000 0.286 4 Y C 2.387 178.194 175.900 -0.155 0.000 1.145 4 Y CA 1.360 59.363 58.100 -0.161 0.000 1.148 4 Y CB -1.323 36.928 38.460 -0.348 0.000 0.981 4 Y HN -0.140 nan 8.280 nan 0.000 0.507 5 W N -0.238 120.978 121.300 -0.140 0.000 2.436 5 W HA 0.013 4.619 4.660 -0.090 0.000 0.284 5 W C 2.594 179.013 176.519 -0.166 0.000 1.225 5 W CA 1.251 58.464 57.345 -0.219 0.000 1.271 5 W CB -0.571 28.853 29.460 -0.059 0.000 1.114 5 W HN 0.128 nan 8.180 nan 0.000 0.559 6 A N 0.266 123.157 122.820 0.119 0.000 2.066 6 A HA 0.131 4.405 4.320 -0.076 0.000 0.218 6 A C 2.035 179.611 177.584 -0.014 0.000 1.157 6 A CA 1.604 53.670 52.037 0.049 0.000 0.670 6 A CB -0.845 18.186 19.000 0.052 0.000 0.804 6 A HN 0.161 nan 8.150 nan 0.000 0.453 7 A N -0.212 122.570 122.820 -0.063 0.000 1.975 7 A HA 0.143 4.417 4.320 -0.076 0.000 0.215 7 A C 1.999 179.506 177.584 -0.128 0.000 1.170 7 A CA 0.957 52.945 52.037 -0.081 0.000 0.656 7 A CB -0.405 18.553 19.000 -0.070 0.000 0.821 7 A HN 0.451 nan 8.150 nan 0.000 0.449 8 I N -0.311 120.122 120.570 -0.228 0.000 2.202 8 I HA -0.250 3.875 4.170 -0.076 0.000 0.242 8 I C 2.532 178.584 176.117 -0.109 0.000 1.091 8 I CA 1.777 62.939 61.300 -0.231 0.000 1.368 8 I CB -0.338 37.445 38.000 -0.361 0.000 1.058 8 I HN 0.577 nan 8.210 nan 0.000 0.410 9 E N 1.726 121.886 120.200 -0.066 0.000 2.097 9 E HA -0.282 4.022 4.350 -0.076 0.000 0.196 9 E C 2.178 178.758 176.600 -0.035 0.000 1.000 9 E CA 1.703 58.081 56.400 -0.037 0.000 0.804 9 E CB -0.095 29.599 29.700 -0.011 0.000 0.740 9 E HN 0.471 nan 8.360 nan 0.000 0.454 10 A N 0.884 123.685 122.820 -0.032 0.000 1.969 10 A HA -0.186 4.088 4.320 -0.076 0.000 0.218 10 A C 1.831 179.410 177.584 -0.008 0.000 1.169 10 A CA 1.600 53.625 52.037 -0.019 0.000 0.635 10 A CB -0.428 18.560 19.000 -0.019 0.000 0.810 10 A HN 0.322 nan 8.150 nan 0.000 0.445 11 D N 0.304 120.692 120.400 -0.020 0.000 2.092 11 D HA -0.145 4.449 4.640 -0.076 0.000 0.193 11 D C 1.855 178.177 176.300 0.037 0.000 0.994 11 D CA 1.440 55.440 54.000 0.000 0.000 0.828 11 D CB -0.349 40.431 40.800 -0.034 0.000 0.963 11 D HN 0.528 nan 8.370 nan 0.000 0.450 12 I N 0.994 121.566 120.570 0.004 0.000 2.226 12 I HA -0.236 3.888 4.170 -0.076 0.000 0.245 12 I C 2.487 178.662 176.117 0.096 0.000 1.100 12 I CA 1.053 62.369 61.300 0.026 0.000 1.374 12 I CB -0.242 37.734 38.000 -0.041 0.000 1.057 12 I HN 0.013 nan 8.210 nan 0.000 0.413 13 E N 1.233 121.469 120.200 0.060 0.000 2.058 13 E HA -0.257 4.048 4.350 -0.076 0.000 0.194 13 E C 2.409 179.083 176.600 0.124 0.000 0.997 13 E CA 1.321 57.791 56.400 0.117 0.000 0.801 13 E CB 0.029 29.749 29.700 0.033 0.000 0.746 13 E HN 0.344 nan 8.360 nan 0.000 0.450 14 R N -0.835 119.713 120.500 0.079 0.000 2.096 14 R HA -0.175 4.119 4.340 -0.076 0.000 0.235 14 R C 2.333 178.711 176.300 0.130 0.000 1.127 14 R CA 1.528 57.670 56.100 0.070 0.000 0.968 14 R CB -0.382 29.948 30.300 0.050 0.000 0.861 14 R HN 0.351 nan 8.270 nan 0.000 0.440 15 Y N 1.272 121.602 120.300 0.051 0.000 2.163 15 Y HA -0.187 4.359 4.550 -0.006 0.000 0.288 15 Y C 1.982 177.954 175.900 0.120 0.000 1.136 15 Y CA 1.476 59.616 58.100 0.066 0.000 1.147 15 Y CB -0.243 38.241 38.460 0.041 0.000 0.987 15 Y HN -0.052 nan 8.280 nan 0.000 0.509 16 L N 0.169 121.598 121.223 0.343 0.000 2.042 16 L HA -0.282 4.013 4.340 -0.076 0.000 0.210 16 L C 2.478 179.548 176.870 0.333 0.000 1.076 16 L CA 1.862 56.891 54.840 0.316 0.000 0.749 16 L CB -0.483 41.758 42.059 0.303 0.000 0.893 16 L HN 0.157 nan 8.230 nan 0.000 0.432 17 K N -0.190 120.401 120.400 0.318 0.000 2.147 17 K HA -0.212 4.063 4.320 -0.076 0.000 0.205 17 K C 2.185 178.860 176.600 0.125 0.000 1.049 17 K CA 1.150 57.555 56.287 0.196 0.000 0.936 17 K CB 0.026 32.512 32.500 -0.025 0.000 0.722 17 K HN 0.134 nan 8.250 nan 0.000 0.446 18 K N -0.129 120.292 120.400 0.035 0.000 2.116 18 K HA -0.031 4.243 4.320 -0.076 0.000 0.203 18 K C 1.648 178.220 176.600 -0.047 0.000 1.052 18 K CA 1.387 57.655 56.287 -0.032 0.000 0.952 18 K CB 0.151 32.593 32.500 -0.097 0.000 0.729 18 K HN -0.031 nan 8.250 nan 0.000 0.446 19 S N 0.718 116.369 115.700 -0.082 0.000 2.461 19 S HA 0.099 4.524 4.470 -0.076 0.000 0.228 19 S C 0.954 175.658 174.600 0.173 0.000 1.005 19 S CA 0.420 58.638 58.200 0.030 0.000 0.942 19 S CB 0.118 63.334 63.200 0.026 0.000 0.776 19 S HN 0.269 nan 8.310 nan 0.000 0.514 20 I N 3.118 123.777 120.570 0.148 0.000 2.779 20 I HA 0.111 4.235 4.170 -0.076 0.000 0.294 20 I C 0.140 176.389 176.117 0.219 0.000 1.241 20 I CA -0.339 61.039 61.300 0.130 0.000 1.069 20 I CB 0.231 38.299 38.000 0.115 0.000 1.772 20 I HN 0.052 nan 8.210 nan 0.000 0.582 21 T N 1.427 116.027 114.554 0.077 0.000 2.775 21 T HA 0.319 4.624 4.350 -0.076 0.000 0.281 21 T C 0.393 175.051 174.700 -0.071 0.000 0.908 21 T CA -0.384 61.721 62.100 0.007 0.000 1.123 21 T CB -0.046 68.787 68.868 -0.058 0.000 0.879 21 T HN 0.264 nan 8.240 nan 0.000 0.547 22 I N 5.486 126.040 120.570 -0.027 0.000 2.996 22 I HA -0.016 4.108 4.170 -0.076 0.000 0.285 22 I C 1.315 177.369 176.117 -0.104 0.000 1.173 22 I CA 0.326 61.605 61.300 -0.035 0.000 1.396 22 I CB -0.552 37.391 38.000 -0.094 0.000 1.470 22 I HN 0.704 nan 8.210 nan 0.000 0.586 23 R N 6.530 126.897 120.500 -0.222 0.000 2.930 23 R HA 0.750 5.044 4.340 -0.076 0.000 0.257 23 R C -3.020 173.213 176.300 -0.112 0.000 1.107 23 R CA -2.265 53.700 56.100 -0.225 0.000 0.999 23 R CB 0.331 30.414 30.300 -0.362 0.000 1.209 23 R HN 0.003 nan 8.270 nan 0.000 0.486 24 P HA 0.137 nan 4.420 nan 0.000 0.271 24 P C -2.328 175.036 177.300 0.106 0.000 1.216 24 P CA -0.948 62.174 63.100 0.037 0.000 0.776 24 P CB 0.252 31.960 31.700 0.014 0.000 0.881 25 P HA 0.179 nan 4.420 nan 0.000 0.286 25 P C 0.158 177.583 177.300 0.207 0.000 1.269 25 P CA -0.069 63.125 63.100 0.156 0.000 0.787 25 P CB 1.293 33.062 31.700 0.116 0.000 0.920 26 E N 1.099 121.377 120.200 0.130 0.000 2.268 26 E HA -0.096 4.209 4.350 -0.076 0.000 0.195 26 E C 1.412 178.067 176.600 0.091 0.000 0.995 26 E CA 1.489 57.965 56.400 0.127 0.000 0.836 26 E CB -0.196 29.553 29.700 0.082 0.000 0.763 26 E HN 0.627 nan 8.360 nan 0.000 0.491 27 T N -2.110 112.477 114.554 0.055 0.000 3.072 27 T HA -0.013 4.291 4.350 -0.076 0.000 0.266 27 T C 1.820 176.485 174.700 -0.059 0.000 1.127 27 T CA 0.419 62.523 62.100 0.007 0.000 1.107 27 T CB 0.062 68.932 68.868 0.005 0.000 0.910 27 T HN -0.082 nan 8.240 nan 0.000 0.513 28 V N -0.476 119.410 119.914 -0.046 0.000 2.490 28 V HA 0.245 4.319 4.120 -0.076 0.000 0.238 28 V C 1.961 177.891 176.094 -0.273 0.000 1.056 28 V CA 0.695 62.875 62.300 -0.199 0.000 1.075 28 V CB -0.558 31.097 31.823 -0.281 0.000 0.746 28 V HN 0.388 nan 8.190 nan 0.000 0.479 29 F N 1.433 121.360 119.950 -0.039 0.000 2.615 29 F HA 0.229 4.708 4.527 -0.079 0.000 0.297 29 F C 2.220 178.037 175.800 0.028 0.000 1.124 29 F CA 0.911 58.895 58.000 -0.025 0.000 1.451 29 F CB -0.789 38.196 39.000 -0.024 0.000 1.103 29 F HN 0.182 nan 8.300 nan 0.000 0.569 30 G N 1.235 110.137 108.800 0.170 0.000 2.434 30 G HA2 -0.161 3.753 3.960 -0.076 0.000 0.214 30 G HA3 -0.161 3.753 3.960 -0.076 0.000 0.214 30 G C -0.693 174.315 174.900 0.180 0.000 1.202 30 G CA 0.668 45.873 45.100 0.176 0.000 0.788 30 G HN 0.195 nan 8.290 nan 0.000 0.539 31 P HA -0.057 nan 4.420 nan 0.000 0.218 31 P C 2.005 179.267 177.300 -0.064 0.000 1.149 31 P CA 0.946 63.821 63.100 -0.374 0.000 0.817 31 P CB -0.096 31.126 31.700 -0.797 0.000 0.785 32 M N -1.586 117.976 119.600 -0.064 0.000 2.175 32 M HA -0.211 4.223 4.480 -0.076 0.000 0.264 32 M C 2.134 178.462 176.300 0.046 0.000 1.063 32 M CA 1.862 57.122 55.300 -0.067 0.000 1.119 32 M CB -0.484 32.006 32.600 -0.184 0.000 1.377 32 M HN -0.032 nan 8.290 nan 0.000 0.415 33 H N -1.352 117.780 119.070 0.104 0.000 2.372 33 H HA -0.181 4.332 4.556 -0.073 0.000 0.301 33 H C 2.014 177.532 175.328 0.317 0.000 1.065 33 H CA 2.327 58.508 56.048 0.222 0.000 1.364 33 H CB -0.094 29.829 29.762 0.269 0.000 1.406 33 H HN 0.574 nan 8.280 nan 0.000 0.521 34 H N 0.072 119.396 119.070 0.423 0.000 2.321 34 H HA -0.081 4.430 4.556 -0.074 0.000 0.300 34 H C 2.031 177.513 175.328 0.257 0.000 1.087 34 H CA 2.089 58.375 56.048 0.396 0.000 1.319 34 H CB -0.295 29.751 29.762 0.474 0.000 1.379 34 H HN 0.361 nan 8.280 nan 0.000 0.501 35 L N -0.623 120.667 121.223 0.112 0.000 2.291 35 L HA -0.105 4.189 4.340 -0.076 0.000 0.214 35 L C 2.352 179.144 176.870 -0.129 0.000 1.120 35 L CA 1.232 56.070 54.840 -0.004 0.000 0.799 35 L CB -0.350 41.768 42.059 0.099 0.000 0.925 35 L HN 0.350 nan 8.230 nan 0.000 0.446 36 T N -0.210 114.202 114.554 -0.237 0.000 2.777 36 T HA -0.127 4.177 4.350 -0.076 0.000 0.266 36 T C 1.396 175.811 174.700 -0.476 0.000 1.040 36 T CA 1.540 63.379 62.100 -0.434 0.000 1.141 36 T CB -0.213 68.228 68.868 -0.712 0.000 0.868 36 T HN 0.203 nan 8.240 nan 0.000 0.444 37 F N 0.633 120.535 119.950 -0.079 0.000 2.743 37 F HA 0.400 4.878 4.527 -0.082 0.000 0.297 37 F C 2.289 178.013 175.800 -0.128 0.000 1.131 37 F CA -0.066 57.879 58.000 -0.093 0.000 1.426 37 F CB -0.170 38.750 39.000 -0.133 0.000 1.116 37 F HN 0.090 nan 8.300 nan 0.000 0.583 38 A N 0.506 123.255 122.820 -0.119 0.000 2.067 38 A HA 0.394 4.668 4.320 -0.076 0.000 0.217 38 A C 1.543 179.053 177.584 -0.125 0.000 1.156 38 A CA 0.559 52.504 52.037 -0.153 0.000 0.683 38 A CB -0.758 18.078 19.000 -0.272 0.000 0.808 38 A HN 0.156 nan 8.150 nan 0.000 0.455 39 A N 0.655 123.372 122.820 -0.171 0.000 2.386 39 A HA 0.543 4.817 4.320 -0.076 0.000 0.248 39 A C -2.383 175.032 177.584 -0.282 0.000 1.082 39 A CA -1.205 50.551 52.037 -0.470 0.000 0.789 39 A CB -0.337 18.421 19.000 -0.403 0.000 1.025 39 A HN 0.231 nan 8.150 nan 0.000 0.490 40 P HA 0.317 nan 4.420 nan 0.000 0.272 40 P C -0.243 177.137 177.300 0.133 0.000 1.223 40 P CA 0.088 63.132 63.100 -0.094 0.000 0.784 40 P CB 0.554 32.203 31.700 -0.086 0.000 0.923 41 A N 1.617 124.472 122.820 0.058 0.000 2.462 41 A HA 0.415 4.689 4.320 -0.076 0.000 0.243 41 A C 0.358 177.914 177.584 -0.047 0.000 1.076 41 A CA 0.479 52.533 52.037 0.028 0.000 0.773 41 A CB -0.401 18.588 19.000 -0.018 0.000 1.010 41 A HN 0.493 nan 8.150 nan 0.000 0.493 42 T N 0.867 115.350 114.554 -0.118 0.000 2.824 42 T HA 0.505 4.810 4.350 -0.076 0.000 0.282 42 T C 0.979 175.553 174.700 -0.211 0.000 0.993 42 T CA 0.130 62.082 62.100 -0.246 0.000 0.967 42 T CB 1.147 69.661 68.868 -0.590 0.000 0.960 42 T HN 1.165 nan 8.240 nan 0.000 0.441 43 A N 3.951 126.644 122.820 -0.212 0.000 2.019 43 A HA 0.213 4.487 4.320 -0.076 0.000 0.219 43 A C 2.509 179.810 177.584 -0.471 0.000 1.164 43 A CA 1.821 53.701 52.037 -0.262 0.000 0.644 43 A CB -0.965 17.924 19.000 -0.186 0.000 0.805 43 A HN 1.162 nan 8.150 nan 0.000 0.449 44 A N -0.790 121.478 122.820 -0.921 0.000 2.032 44 A HA -0.136 4.138 4.320 -0.076 0.000 0.221 44 A C 2.402 179.820 177.584 -0.276 0.000 1.165 44 A CA 2.160 53.778 52.037 -0.699 0.000 0.645 44 A CB -0.668 17.991 19.000 -0.568 0.000 0.807 44 A HN 0.516 nan 8.150 nan 0.000 0.453 45 S N -1.015 114.562 115.700 -0.206 0.000 2.388 45 S HA -0.101 4.323 4.470 -0.076 0.000 0.223 45 S C 2.211 176.777 174.600 -0.056 0.000 1.034 45 S CA 1.870 60.012 58.200 -0.096 0.000 0.963 45 S CB -0.513 62.661 63.200 -0.043 0.000 0.827 45 S HN 0.823 nan 8.310 nan 0.000 0.481 46 T N 0.486 115.024 114.554 -0.026 0.000 2.904 46 T HA 0.026 4.330 4.350 -0.076 0.000 0.267 46 T C 1.724 176.523 174.700 0.165 0.000 1.059 46 T CA 0.782 62.923 62.100 0.070 0.000 1.137 46 T CB -0.568 68.411 68.868 0.185 0.000 0.879 46 T HN 0.228 nan 8.240 nan 0.000 0.467 47 L N 1.065 122.384 121.223 0.159 0.000 2.127 47 L HA 0.020 4.314 4.340 -0.076 0.000 0.211 47 L C 2.742 179.678 176.870 0.110 0.000 1.089 47 L CA 0.656 55.622 54.840 0.210 0.000 0.757 47 L CB -1.324 40.770 42.059 0.058 0.000 0.899 47 L HN 0.576 nan 8.230 nan 0.000 0.434 48 C N -1.180 118.138 119.300 0.029 0.000 2.462 48 C HA -0.137 4.277 4.460 -0.076 0.000 0.278 48 C C 2.763 177.749 174.990 -0.007 0.000 1.253 48 C CA 0.586 59.604 59.018 -0.001 0.000 1.713 48 C CB -0.895 26.823 27.740 -0.036 0.000 2.049 48 C HN 0.534 nan 8.230 nan 0.000 0.477 49 L N 1.081 122.289 121.223 -0.025 0.000 1.989 49 L HA -0.128 4.166 4.340 -0.076 0.000 0.211 49 L C 3.044 179.896 176.870 -0.029 0.000 1.071 49 L CA 2.006 56.816 54.840 -0.049 0.000 0.749 49 L CB -1.326 40.681 42.059 -0.087 0.000 0.890 49 L HN 0.478 nan 8.230 nan 0.000 0.431 50 A N 0.332 123.146 122.820 -0.012 0.000 1.859 50 A HA -0.262 4.012 4.320 -0.076 0.000 0.217 50 A C 2.508 180.102 177.584 0.016 0.000 1.198 50 A CA 2.260 54.297 52.037 0.001 0.000 0.629 50 A CB -0.915 18.105 19.000 0.034 0.000 0.830 50 A HN 0.445 nan 8.150 nan 0.000 0.446 51 A N -1.455 121.386 122.820 0.036 0.000 2.024 51 A HA -0.187 4.087 4.320 -0.076 0.000 0.220 51 A C 2.369 179.945 177.584 -0.014 0.000 1.164 51 A CA 1.772 53.802 52.037 -0.012 0.000 0.643 51 A CB -1.370 17.634 19.000 0.006 0.000 0.806 51 A HN 0.851 nan 8.150 nan 0.000 0.451 52 C N 0.420 119.718 119.300 -0.004 0.000 2.453 52 C HA -0.122 4.293 4.460 -0.076 0.000 0.277 52 C C 2.798 177.787 174.990 -0.001 0.000 1.262 52 C CA 1.571 60.587 59.018 -0.002 0.000 1.718 52 C CB -1.156 26.576 27.740 -0.013 0.000 2.031 52 C HN 0.805 nan 8.230 nan 0.000 0.480 53 E N 0.372 120.568 120.200 -0.007 0.000 2.150 53 E HA -0.227 4.077 4.350 -0.076 0.000 0.193 53 E C 2.053 178.648 176.600 -0.009 0.000 0.985 53 E CA 1.299 57.695 56.400 -0.006 0.000 0.814 53 E CB -0.664 29.034 29.700 -0.003 0.000 0.752 53 E HN 0.547 nan 8.360 nan 0.000 0.466 54 L N 1.881 123.089 121.223 -0.024 0.000 2.187 54 L HA -0.117 4.177 4.340 -0.076 0.000 0.213 54 L C 2.169 179.066 176.870 0.045 0.000 1.100 54 L CA 1.720 56.541 54.840 -0.032 0.000 0.765 54 L CB -0.144 41.838 42.059 -0.128 0.000 0.904 54 L HN 0.336 nan 8.230 nan 0.000 0.437 55 V N -3.466 116.481 119.914 0.054 0.000 3.444 55 V HA 0.635 4.709 4.120 -0.076 0.000 0.308 55 V C 1.341 177.473 176.094 0.064 0.000 1.371 55 V CA 0.438 62.800 62.300 0.104 0.000 1.141 55 V CB -0.334 31.559 31.823 0.117 0.000 1.037 55 V HN 0.540 nan 8.190 nan 0.000 0.433 56 G N -0.385 108.438 108.800 0.038 0.000 2.391 56 G HA2 -0.119 3.796 3.960 -0.076 0.000 0.204 56 G HA3 -0.119 3.796 3.960 -0.076 0.000 0.204 56 G C 0.805 175.713 174.900 0.013 0.000 1.012 56 G CA -0.019 45.095 45.100 0.024 0.000 0.651 56 G HN 1.348 nan 8.290 nan 0.000 0.494 57 G N 0.194 109.002 108.800 0.013 0.000 2.750 57 G HA2 0.389 4.303 3.960 -0.076 0.000 0.250 57 G HA3 0.389 4.303 3.960 -0.076 0.000 0.250 57 G C -0.428 174.471 174.900 -0.002 0.000 1.230 57 G CA 0.809 45.912 45.100 0.005 0.000 0.883 57 G HN 0.587 nan 8.290 nan 0.000 0.573 58 D N -1.441 118.955 120.400 -0.006 0.000 2.392 58 D HA 0.158 4.752 4.640 -0.076 0.000 0.228 58 D C 1.764 178.052 176.300 -0.021 0.000 1.074 58 D CA -0.749 53.245 54.000 -0.010 0.000 0.838 58 D CB 0.936 41.732 40.800 -0.007 0.000 1.067 58 D HN 0.475 nan 8.370 nan 0.000 0.511 59 R N 2.339 122.823 120.500 -0.026 0.000 2.228 59 R HA -0.253 4.041 4.340 -0.076 0.000 0.259 59 R C 1.415 177.678 176.300 -0.061 0.000 1.183 59 R CA 1.837 57.910 56.100 -0.045 0.000 1.002 59 R CB -0.648 29.620 30.300 -0.052 0.000 0.879 59 R HN 0.309 nan 8.270 nan 0.000 0.467 60 S N 1.002 116.675 115.700 -0.046 0.000 2.400 60 S HA -0.162 4.262 4.470 -0.076 0.000 0.232 60 S C 1.960 176.525 174.600 -0.060 0.000 1.025 60 S CA 1.543 59.713 58.200 -0.049 0.000 0.993 60 S CB -0.117 63.072 63.200 -0.018 0.000 0.808 60 S HN 0.745 nan 8.310 nan 0.000 0.478 61 Q N -0.402 119.371 119.800 -0.045 0.000 2.378 61 Q HA 0.217 4.511 4.340 -0.076 0.000 0.205 61 Q C 1.849 177.812 176.000 -0.061 0.000 0.954 61 Q CA 0.981 56.760 55.803 -0.040 0.000 0.901 61 Q CB -0.228 28.497 28.738 -0.020 0.000 0.981 61 Q HN 0.532 nan 8.270 nan 0.000 0.483 62 A N 0.454 123.229 122.820 -0.076 0.000 2.275 62 A HA 0.112 4.386 4.320 -0.076 0.000 0.212 62 A C 1.859 179.352 177.584 -0.151 0.000 1.201 62 A CA 0.092 52.076 52.037 -0.087 0.000 0.843 62 A CB -0.134 18.828 19.000 -0.064 0.000 0.873 62 A HN 0.270 nan 8.150 nan 0.000 0.492 63 M N 0.653 120.123 119.600 -0.216 0.000 2.080 63 M HA -0.098 4.336 4.480 -0.076 0.000 0.260 63 M C 2.144 178.130 176.300 -0.524 0.000 1.068 63 M CA 1.891 56.945 55.300 -0.410 0.000 1.109 63 M CB -0.726 31.557 32.600 -0.528 0.000 1.342 63 M HN 0.394 nan 8.290 nan 0.000 0.405 64 A N -0.498 122.097 122.820 -0.375 0.000 1.908 64 A HA -0.005 4.269 4.320 -0.076 0.000 0.218 64 A C 2.351 179.843 177.584 -0.154 0.000 1.181 64 A CA 2.236 54.140 52.037 -0.222 0.000 0.627 64 A CB -1.418 17.540 19.000 -0.070 0.000 0.818 64 A HN 0.651 nan 8.150 nan 0.000 0.445 65 A N -0.364 122.376 122.820 -0.133 0.000 1.930 65 A HA 0.244 4.518 4.320 -0.076 0.000 0.217 65 A C 2.479 180.001 177.584 -0.103 0.000 1.175 65 A CA 1.827 53.805 52.037 -0.099 0.000 0.627 65 A CB -0.906 18.053 19.000 -0.068 0.000 0.815 65 A HN 1.005 nan 8.150 nan 0.000 0.443 66 A N 0.060 122.805 122.820 -0.125 0.000 1.877 66 A HA 0.158 4.432 4.320 -0.076 0.000 0.216 66 A C 2.512 180.062 177.584 -0.055 0.000 1.186 66 A CA 2.068 54.046 52.037 -0.098 0.000 0.620 66 A CB -1.054 17.873 19.000 -0.122 0.000 0.822 66 A HN 1.034 nan 8.150 nan 0.000 0.443 67 A N -0.135 122.642 122.820 -0.071 0.000 1.908 67 A HA 0.120 4.394 4.320 -0.076 0.000 0.218 67 A C 2.501 180.107 177.584 0.036 0.000 1.181 67 A CA 2.247 54.314 52.037 0.049 0.000 0.627 67 A CB -1.008 18.087 19.000 0.158 0.000 0.818 67 A HN 1.078 nan 8.150 nan 0.000 0.445 68 A N -0.326 122.458 122.820 -0.061 0.000 1.930 68 A HA -0.016 4.258 4.320 -0.076 0.000 0.217 68 A C 2.112 179.605 177.584 -0.152 0.000 1.175 68 A CA 1.413 53.354 52.037 -0.158 0.000 0.627 68 A CB -0.545 18.309 19.000 -0.243 0.000 0.815 68 A HN 0.494 nan 8.150 nan 0.000 0.443 69 I N -1.324 119.189 120.570 -0.095 0.000 2.252 69 I HA -0.249 3.875 4.170 -0.076 0.000 0.245 69 I C 2.505 178.606 176.117 -0.027 0.000 1.102 69 I CA 1.781 63.037 61.300 -0.074 0.000 1.385 69 I CB -0.418 37.542 38.000 -0.066 0.000 1.064 69 I HN 0.577 nan 8.210 nan 0.000 0.414 70 H N 1.207 120.244 119.070 -0.056 0.000 2.387 70 H HA -0.119 4.389 4.556 -0.081 0.000 0.299 70 H C 2.104 177.445 175.328 0.022 0.000 1.090 70 H CA 1.691 57.737 56.048 -0.003 0.000 1.332 70 H CB -0.094 29.653 29.762 -0.025 0.000 1.386 70 H HN 0.186 nan 8.280 nan 0.000 0.516 71 L N -0.687 120.471 121.223 -0.108 0.000 2.046 71 L HA -0.152 4.142 4.340 -0.076 0.000 0.208 71 L C 2.536 179.286 176.870 -0.200 0.000 1.077 71 L CA 1.032 55.778 54.840 -0.157 0.000 0.747 71 L CB -0.390 41.652 42.059 -0.027 0.000 0.896 71 L HN 0.209 nan 8.230 nan 0.000 0.432 72 V N -0.317 119.492 119.914 -0.174 0.000 2.343 72 V HA -0.339 3.735 4.120 -0.076 0.000 0.247 72 V C 2.482 178.498 176.094 -0.131 0.000 1.051 72 V CA 2.283 64.492 62.300 -0.152 0.000 1.036 72 V CB -0.767 30.976 31.823 -0.134 0.000 0.654 72 V HN 0.607 nan 8.190 nan 0.000 0.451 73 H N 0.610 119.551 119.070 -0.215 0.000 2.389 73 H HA -0.042 4.471 4.556 -0.073 0.000 0.299 73 H C 2.059 177.266 175.328 -0.201 0.000 1.081 73 H CA 1.902 57.836 56.048 -0.190 0.000 1.345 73 H CB -0.205 29.449 29.762 -0.181 0.000 1.393 73 H HN 0.328 nan 8.280 nan 0.000 0.520 74 A N 1.318 123.766 122.820 -0.621 0.000 1.877 74 A HA -0.031 4.244 4.320 -0.076 0.000 0.216 74 A C 2.680 180.089 177.584 -0.291 0.000 1.186 74 A CA 1.697 53.404 52.037 -0.548 0.000 0.620 74 A CB -1.481 17.228 19.000 -0.485 0.000 0.822 74 A HN 0.664 nan 8.150 nan 0.000 0.443 75 A N -0.102 122.554 122.820 -0.274 0.000 1.908 75 A HA 0.101 4.375 4.320 -0.076 0.000 0.218 75 A C 2.495 179.874 177.584 -0.340 0.000 1.181 75 A CA 2.272 54.126 52.037 -0.305 0.000 0.627 75 A CB -1.024 17.790 19.000 -0.310 0.000 0.818 75 A HN 1.106 nan 8.150 nan 0.000 0.445 76 A N -1.726 120.947 122.820 -0.245 0.000 1.933 76 A HA -0.096 4.179 4.320 -0.076 0.000 0.218 76 A C 2.122 179.668 177.584 -0.062 0.000 1.175 76 A CA 1.639 53.585 52.037 -0.152 0.000 0.628 76 A CB -0.761 18.173 19.000 -0.110 0.000 0.814 76 A HN 0.713 nan 8.150 nan 0.000 0.444 77 Y N 0.696 120.857 120.300 -0.232 0.000 2.145 77 Y HA -0.196 4.310 4.550 -0.073 0.000 0.286 77 Y C 2.384 178.344 175.900 0.101 0.000 1.145 77 Y CA 2.024 60.066 58.100 -0.097 0.000 1.148 77 Y CB -0.354 37.959 38.460 -0.245 0.000 0.981 77 Y HN 0.075 nan 8.280 nan 0.000 0.507 78 V N 0.184 120.174 119.914 0.127 0.000 2.295 78 V HA -0.367 3.707 4.120 -0.076 0.000 0.246 78 V C 2.224 178.436 176.094 0.197 0.000 1.049 78 V CA 2.474 64.870 62.300 0.160 0.000 1.024 78 V CB -0.972 30.954 31.823 0.172 0.000 0.648 78 V HN 0.539 nan 8.190 nan 0.000 0.447 79 H N -0.411 118.654 119.070 -0.009 0.000 2.387 79 H HA -0.195 4.317 4.556 -0.073 0.000 0.299 79 H C 2.449 177.734 175.328 -0.070 0.000 1.099 79 H CA 1.412 57.443 56.048 -0.028 0.000 1.315 79 H CB 0.191 29.935 29.762 -0.031 0.000 1.380 79 H HN 0.513 nan 8.280 nan 0.000 0.513 80 E N 0.527 120.718 120.200 -0.016 0.000 2.265 80 E HA -0.173 4.131 4.350 -0.076 0.000 0.196 80 E C 0.903 177.277 176.600 -0.377 0.000 0.996 80 E CA 0.786 57.056 56.400 -0.217 0.000 0.832 80 E CB 0.192 29.689 29.700 -0.337 0.000 0.756 80 E HN 0.624 nan 8.360 nan 0.000 0.491 81 H N -0.344 118.677 119.070 -0.083 0.000 2.594 81 H HA 0.190 4.700 4.556 -0.077 0.000 0.279 81 H C 0.180 175.568 175.328 0.100 0.000 1.042 81 H CA -0.211 55.825 56.048 -0.020 0.000 1.177 81 H CB 0.323 30.007 29.762 -0.131 0.000 1.524 81 H HN 0.137 nan 8.280 nan 0.000 0.537 82 L N 3.318 124.599 121.223 0.096 0.000 2.513 82 L HA 0.060 4.354 4.340 -0.076 0.000 0.272 82 L C -1.968 174.880 176.870 -0.038 0.000 1.187 82 L CA -1.315 53.534 54.840 0.016 0.000 0.895 82 L CB 0.515 42.548 42.059 -0.043 0.000 1.147 82 L HN -0.138 nan 8.230 nan 0.000 0.483 83 P HA 0.120 nan 4.420 nan 0.000 0.265 83 P C -0.841 176.419 177.300 -0.068 0.000 1.222 83 P CA 0.290 63.328 63.100 -0.104 0.000 0.767 83 P CB 0.366 31.962 31.700 -0.175 0.000 0.801 84 L N 2.692 123.889 121.223 -0.043 0.000 2.317 84 L HA 0.345 4.639 4.340 -0.076 0.000 0.281 84 L C 1.856 178.708 176.870 -0.029 0.000 1.024 84 L CA -0.450 54.367 54.840 -0.039 0.000 0.810 84 L CB 1.808 43.847 42.059 -0.033 0.000 1.240 84 L HN 0.317 nan 8.230 nan 0.000 0.427 85 T N -2.778 111.759 114.554 -0.028 0.000 2.896 85 T HA -0.118 4.186 4.350 -0.076 0.000 0.263 85 T C 1.072 175.763 174.700 -0.015 0.000 1.050 85 T CA 1.061 63.148 62.100 -0.022 0.000 1.140 85 T CB -0.132 68.722 68.868 -0.022 0.000 0.877 85 T HN 0.714 nan 8.240 nan 0.000 0.457 86 D N 1.339 121.730 120.400 -0.015 0.000 2.363 86 D HA 0.168 4.763 4.640 -0.076 0.000 0.226 86 D C 1.454 177.750 176.300 -0.007 0.000 1.020 86 D CA 0.465 54.459 54.000 -0.010 0.000 0.892 86 D CB -1.194 39.601 40.800 -0.009 0.000 0.900 86 D HN 0.672 nan 8.370 nan 0.000 0.531 87 G N 0.809 109.605 108.800 -0.008 0.000 2.359 87 G HA2 -0.289 3.626 3.960 -0.076 0.000 0.298 87 G HA3 -0.289 3.626 3.960 -0.076 0.000 0.298 87 G C 0.775 175.673 174.900 -0.003 0.000 1.030 87 G CA 0.724 45.821 45.100 -0.005 0.000 1.149 87 G HN 0.609 nan 8.290 nan 0.000 0.512 88 S N -1.191 114.507 115.700 -0.003 0.000 2.575 88 S HA 0.306 4.731 4.470 -0.076 0.000 0.215 88 S C 0.922 175.525 174.600 0.005 0.000 0.966 88 S CA 0.583 58.785 58.200 0.003 0.000 0.911 88 S CB 0.284 63.487 63.200 0.005 0.000 0.780 88 S HN 1.308 nan 8.310 nan 0.000 0.514 89 R N 0.608 121.108 120.500 0.000 0.000 2.626 89 R HA 0.549 4.843 4.340 -0.076 0.000 0.274 89 R C -3.383 172.916 176.300 -0.000 0.000 1.031 89 R CA -1.859 54.241 56.100 -0.000 0.000 0.898 89 R CB 0.257 30.556 30.300 -0.002 0.000 1.222 89 R HN -0.079 nan 8.270 nan 0.000 0.455 90 P HA -0.023 nan 4.420 nan 0.000 0.261 90 P C 0.250 177.557 177.300 0.011 0.000 1.183 90 P CA -0.267 62.838 63.100 0.008 0.000 0.761 90 P CB 0.748 32.456 31.700 0.014 0.000 0.785 91 V N 3.206 123.129 119.914 0.015 0.000 1.959 91 V HA -0.062 4.012 4.120 -0.076 0.000 0.242 91 V C 1.284 177.400 176.094 0.037 0.000 1.613 91 V CA 0.184 62.499 62.300 0.024 0.000 1.566 91 V CB -2.257 29.582 31.823 0.028 0.000 1.547 91 V HN 0.845 nan 8.190 nan 0.000 0.503 92 S N 1.656 117.375 115.700 0.032 0.000 4.641 92 S HA -0.283 4.141 4.470 -0.076 0.000 0.556 92 S C 1.455 176.088 174.600 0.056 0.000 0.923 92 S CA 0.900 59.128 58.200 0.046 0.000 1.147 92 S CB -0.271 62.955 63.200 0.042 0.000 1.458 92 S HN 0.888 nan 8.310 nan 0.000 0.428 93 K N 4.211 124.636 120.400 0.043 0.000 2.108 93 K HA -0.193 4.081 4.320 -0.076 0.000 0.219 93 K C -1.220 175.406 176.600 0.042 0.000 1.054 93 K CA 1.799 58.106 56.287 0.032 0.000 0.945 93 K CB -1.286 31.221 32.500 0.012 0.000 0.728 93 K HN 0.749 nan 8.250 nan 0.000 0.462 94 P HA 0.118 nan 4.420 nan 0.000 0.263 94 P C -1.274 176.086 177.300 0.100 0.000 1.601 94 P CA 0.051 63.192 63.100 0.068 0.000 1.161 94 P CB 0.802 32.550 31.700 0.079 0.000 1.730 95 A N 4.857 127.722 122.820 0.074 0.000 2.340 95 A HA 0.600 4.874 4.320 -0.076 0.000 0.268 95 A C 0.612 178.199 177.584 0.005 0.000 1.100 95 A CA -0.699 51.389 52.037 0.085 0.000 0.803 95 A CB 0.194 19.244 19.000 0.083 0.000 1.043 95 A HN 0.622 nan 8.150 nan 0.000 0.488 96 I N -1.511 119.004 120.570 -0.090 0.000 3.217 96 I HA 0.569 4.694 4.170 -0.076 0.000 0.308 96 I C -0.353 175.618 176.117 -0.243 0.000 1.091 96 I CA -1.250 59.919 61.300 -0.219 0.000 1.013 96 I CB 0.994 38.731 38.000 -0.437 0.000 1.250 96 I HN 0.380 nan 8.210 nan 0.000 0.496 97 Q N 1.493 121.167 119.800 -0.209 0.000 2.299 97 Q HA 0.365 4.660 4.340 -0.076 0.000 0.246 97 Q C -0.996 174.841 176.000 -0.270 0.000 0.935 97 Q CA 0.131 55.853 55.803 -0.134 0.000 0.887 97 Q CB 0.620 29.333 28.738 -0.042 0.000 1.223 97 Q HN 0.572 nan 8.270 nan 0.000 0.439 98 H N 1.572 120.661 119.070 0.031 0.000 2.991 98 H HA 0.118 4.629 4.556 -0.076 0.000 0.304 98 H C 0.508 175.828 175.328 -0.013 0.000 1.040 98 H CA -0.256 55.819 56.048 0.046 0.000 1.410 98 H CB 1.260 31.051 29.762 0.049 0.000 1.529 98 H HN 0.610 nan 8.280 nan 0.000 0.509 99 K N 2.818 123.232 120.400 0.023 0.000 2.148 99 K HA -0.062 4.212 4.320 -0.076 0.000 0.204 99 K C -0.472 175.894 176.600 -0.390 0.000 1.050 99 K CA 1.380 57.491 56.287 -0.294 0.000 0.942 99 K CB 0.399 32.477 32.500 -0.704 0.000 0.724 99 K HN 0.286 nan 8.250 nan 0.000 0.446 100 Y N -0.778 119.565 120.300 0.072 0.000 2.598 100 Y HA 0.476 4.979 4.550 -0.077 0.000 0.340 100 Y C 0.753 176.684 175.900 0.051 0.000 1.038 100 Y CA -1.084 57.046 58.100 0.050 0.000 1.100 100 Y CB 1.377 39.872 38.460 0.058 0.000 1.281 100 Y HN -0.030 nan 8.280 nan 0.000 0.488 101 G N 0.932 109.844 108.800 0.188 0.000 2.634 101 G HA2 0.250 4.165 3.960 -0.076 0.000 0.255 101 G HA3 0.250 4.165 3.960 -0.076 0.000 0.255 101 G C -1.967 172.965 174.900 0.054 0.000 1.205 101 G CA -1.107 44.038 45.100 0.076 0.000 0.884 101 G HN 0.416 nan 8.290 nan 0.000 0.549 102 P HA -0.177 nan 4.420 nan 0.000 0.216 102 P C 1.848 179.139 177.300 -0.015 0.000 1.153 102 P CA 1.572 64.653 63.100 -0.031 0.000 0.858 102 P CB 0.084 31.747 31.700 -0.062 0.000 0.789 103 N N -0.423 118.270 118.700 -0.012 0.000 2.120 103 N HA -0.101 4.593 4.740 -0.076 0.000 0.188 103 N C 1.551 177.053 175.510 -0.014 0.000 1.024 103 N CA 1.463 54.502 53.050 -0.018 0.000 0.852 103 N CB -1.475 37.002 38.487 -0.015 0.000 1.003 103 N HN 0.040 nan 8.380 nan 0.000 0.424 104 V N 1.277 121.189 119.914 -0.002 0.000 2.427 104 V HA -0.139 3.935 4.120 -0.076 0.000 0.248 104 V C 2.460 178.542 176.094 -0.021 0.000 1.051 104 V CA 1.639 63.916 62.300 -0.038 0.000 1.048 104 V CB -0.644 31.142 31.823 -0.060 0.000 0.666 104 V HN 0.300 nan 8.190 nan 0.000 0.456 105 E N -0.211 120.019 120.200 0.050 0.000 2.047 105 E HA -0.233 4.071 4.350 -0.076 0.000 0.191 105 E C 2.143 178.812 176.600 0.115 0.000 0.987 105 E CA 1.372 57.835 56.400 0.105 0.000 0.799 105 E CB -0.236 29.563 29.700 0.164 0.000 0.752 105 E HN 0.415 nan 8.360 nan 0.000 0.449 106 L N 1.207 122.457 121.223 0.044 0.000 1.990 106 L HA -0.233 4.061 4.340 -0.076 0.000 0.213 106 L C 2.082 179.026 176.870 0.125 0.000 1.072 106 L CA 1.739 56.569 54.840 -0.016 0.000 0.755 106 L CB -0.496 41.493 42.059 -0.117 0.000 0.889 106 L HN 0.146 nan 8.230 nan 0.000 0.432 107 L N -1.282 119.964 121.223 0.039 0.000 2.046 107 L HA -0.225 4.070 4.340 -0.076 0.000 0.208 107 L C 2.371 179.247 176.870 0.009 0.000 1.077 107 L CA 1.867 56.718 54.840 0.018 0.000 0.747 107 L CB -1.078 40.965 42.059 -0.027 0.000 0.896 107 L HN 0.340 nan 8.230 nan 0.000 0.432 108 T N -0.386 114.159 114.554 -0.014 0.000 2.708 108 T HA -0.128 4.176 4.350 -0.076 0.000 0.266 108 T C 1.852 176.534 174.700 -0.030 0.000 1.037 108 T CA 1.298 63.363 62.100 -0.059 0.000 1.146 108 T CB -0.635 68.181 68.868 -0.085 0.000 0.865 108 T HN 0.558 nan 8.240 nan 0.000 0.435 109 G N 1.855 110.673 108.800 0.031 0.000 2.491 109 G HA2 -0.280 3.634 3.960 -0.076 0.000 0.218 109 G HA3 -0.280 3.634 3.960 -0.076 0.000 0.218 109 G C 1.295 176.145 174.900 -0.083 0.000 1.180 109 G CA 1.145 46.182 45.100 -0.105 0.000 0.774 109 G HN 0.373 nan 8.290 nan 0.000 0.562 110 D N 0.386 120.833 120.400 0.079 0.000 2.221 110 D HA -0.053 4.542 4.640 -0.076 0.000 0.204 110 D C 2.512 178.826 176.300 0.023 0.000 0.982 110 D CA 1.251 55.292 54.000 0.069 0.000 0.857 110 D CB -0.432 40.427 40.800 0.098 0.000 0.934 110 D HN 0.379 nan 8.370 nan 0.000 0.475 111 G N -0.444 108.351 108.800 -0.009 0.000 2.744 111 G HA2 0.016 3.930 3.960 -0.076 0.000 0.211 111 G HA3 0.016 3.930 3.960 -0.076 0.000 0.211 111 G C 1.675 176.578 174.900 0.005 0.000 1.146 111 G CA -0.226 44.863 45.100 -0.018 0.000 0.787 111 G HN 0.224 nan 8.290 nan 0.000 0.534 112 I N 0.550 121.106 120.570 -0.023 0.000 2.233 112 I HA -0.121 4.003 4.170 -0.076 0.000 0.243 112 I C 2.690 178.833 176.117 0.043 0.000 1.093 112 I CA 0.449 61.745 61.300 -0.005 0.000 1.380 112 I CB -0.107 37.841 38.000 -0.086 0.000 1.067 112 I HN -0.003 nan 8.210 nan 0.000 0.413 113 V N 2.192 122.105 119.914 -0.002 0.000 2.220 113 V HA -0.187 3.887 4.120 -0.076 0.000 0.246 113 V C -0.279 175.865 176.094 0.084 0.000 1.049 113 V CA 2.229 64.526 62.300 -0.006 0.000 1.003 113 V CB -2.334 29.515 31.823 0.044 0.000 0.634 113 V HN 0.327 nan 8.190 nan 0.000 0.444 114 P HA -0.237 nan 4.420 nan 0.000 0.217 114 P C 1.744 179.170 177.300 0.209 0.000 1.148 114 P CA 1.753 65.021 63.100 0.281 0.000 0.828 114 P CB -0.214 31.600 31.700 0.190 0.000 0.783 115 F N 1.303 121.275 119.950 0.035 0.000 2.171 115 F HA -0.060 4.423 4.527 -0.074 0.000 0.300 115 F C 2.378 178.170 175.800 -0.013 0.000 1.090 115 F CA 1.722 59.736 58.000 0.023 0.000 1.293 115 F CB -0.701 38.301 39.000 0.004 0.000 1.013 115 F HN -0.092 nan 8.300 nan 0.000 0.486 116 G N -0.571 108.134 108.800 -0.157 0.000 2.432 116 G HA2 -0.265 3.649 3.960 -0.076 0.000 0.219 116 G HA3 -0.265 3.649 3.960 -0.076 0.000 0.219 116 G C 1.365 176.028 174.900 -0.396 0.000 1.135 116 G CA 0.721 45.619 45.100 -0.336 0.000 0.767 116 G HN 0.363 nan 8.290 nan 0.000 0.550 117 F N 0.628 120.527 119.950 -0.085 0.000 2.367 117 F HA 0.160 4.645 4.527 -0.070 0.000 0.298 117 F C 2.437 178.174 175.800 -0.105 0.000 1.094 117 F CA 0.844 58.801 58.000 -0.072 0.000 1.409 117 F CB -0.154 38.824 39.000 -0.038 0.000 1.064 117 F HN 0.216 nan 8.300 nan 0.000 0.528 118 E N 0.728 120.917 120.200 -0.019 0.000 2.031 118 E HA -0.185 4.120 4.350 -0.076 0.000 0.193 118 E C 2.271 178.769 176.600 -0.170 0.000 0.994 118 E CA 1.141 57.481 56.400 -0.100 0.000 0.800 118 E CB -0.210 29.381 29.700 -0.181 0.000 0.752 118 E HN 0.343 nan 8.360 nan 0.000 0.447 119 L N 0.651 121.671 121.223 -0.338 0.000 2.013 119 L HA -0.255 4.039 4.340 -0.076 0.000 0.212 119 L C 2.676 179.508 176.870 -0.064 0.000 1.073 119 L CA 1.025 55.740 54.840 -0.208 0.000 0.753 119 L CB -0.535 41.398 42.059 -0.211 0.000 0.890 119 L HN 0.261 nan 8.230 nan 0.000 0.432 120 L N -0.408 120.782 121.223 -0.056 0.000 1.943 120 L HA -0.261 4.033 4.340 -0.076 0.000 0.215 120 L C 2.923 179.806 176.870 0.022 0.000 1.074 120 L CA 1.485 56.324 54.840 -0.002 0.000 0.759 120 L CB -0.729 41.354 42.059 0.039 0.000 0.888 120 L HN 0.269 nan 8.230 nan 0.000 0.433 121 A N 0.070 122.915 122.820 0.042 0.000 1.915 121 A HA -0.269 4.006 4.320 -0.076 0.000 0.220 121 A C 2.188 179.784 177.584 0.020 0.000 1.198 121 A CA 2.249 54.307 52.037 0.035 0.000 0.647 121 A CB -1.546 17.478 19.000 0.040 0.000 0.825 121 A HN 0.558 nan 8.150 nan 0.000 0.456 122 G N -0.978 107.828 108.800 0.009 0.000 2.848 122 G HA2 0.091 4.005 3.960 -0.076 0.000 0.208 122 G HA3 0.091 4.005 3.960 -0.076 0.000 0.208 122 G C 1.450 176.363 174.900 0.022 0.000 1.152 122 G CA 1.232 46.340 45.100 0.012 0.000 0.789 122 G HN 0.926 nan 8.290 nan 0.000 0.531 123 S N -0.400 115.314 115.700 0.024 0.000 2.575 123 S HA 0.193 4.617 4.470 -0.076 0.000 0.215 123 S C 0.737 175.352 174.600 0.024 0.000 0.966 123 S CA -0.359 57.861 58.200 0.034 0.000 0.911 123 S CB 0.197 63.416 63.200 0.032 0.000 0.780 123 S HN -0.057 nan 8.310 nan 0.000 0.514 124 V N 3.530 123.456 119.914 0.020 0.000 2.509 124 V HA 0.072 4.147 4.120 -0.076 0.000 0.297 124 V C 0.287 176.391 176.094 0.017 0.000 1.014 124 V CA 0.316 62.626 62.300 0.017 0.000 1.127 124 V CB 0.164 31.996 31.823 0.015 0.000 0.925 124 V HN 0.444 nan 8.190 nan 0.000 0.480 125 D N 8.607 129.016 120.400 0.015 0.000 2.359 125 D HA 0.235 4.830 4.640 -0.076 0.000 0.230 125 D C -1.062 175.245 176.300 0.012 0.000 1.118 125 D CA -1.934 52.075 54.000 0.015 0.000 0.844 125 D CB 2.139 42.948 40.800 0.014 0.000 1.059 125 D HN 0.273 nan 8.370 nan 0.000 0.493 126 P HA -0.167 nan 4.420 nan 0.000 0.216 126 P C 0.761 178.067 177.300 0.009 0.000 1.153 126 P CA 0.788 63.894 63.100 0.010 0.000 0.858 126 P CB 0.163 31.869 31.700 0.010 0.000 0.789 127 A N -0.271 122.555 122.820 0.009 0.000 2.236 127 A HA 0.037 4.312 4.320 -0.076 0.000 0.214 127 A C 0.640 178.229 177.584 0.008 0.000 1.287 127 A CA 0.197 52.239 52.037 0.008 0.000 0.909 127 A CB -0.707 18.298 19.000 0.008 0.000 0.839 127 A HN 0.052 nan 8.150 nan 0.000 0.486 128 R N -0.967 119.538 120.500 0.008 0.000 2.532 128 R HA 0.344 4.638 4.340 -0.076 0.000 0.297 128 R C 0.301 176.606 176.300 0.008 0.000 0.984 128 R CA -0.237 55.868 56.100 0.008 0.000 0.884 128 R CB 0.903 31.208 30.300 0.008 0.000 1.182 128 R HN 0.245 nan 8.270 nan 0.000 0.442 129 T N 0.935 115.494 114.554 0.007 0.000 2.542 129 T HA -0.115 4.189 4.350 -0.076 0.000 0.257 129 T C 0.839 175.543 174.700 0.007 0.000 1.111 129 T CA 1.268 63.372 62.100 0.007 0.000 1.203 129 T CB -0.058 68.814 68.868 0.006 0.000 0.866 129 T HN 0.532 nan 8.240 nan 0.000 0.399 130 D N 1.301 121.706 120.400 0.008 0.000 2.392 130 D HA -0.044 4.550 4.640 -0.076 0.000 0.228 130 D C 1.268 177.573 176.300 0.009 0.000 1.003 130 D CA 0.274 54.279 54.000 0.008 0.000 0.917 130 D CB -0.275 40.531 40.800 0.009 0.000 0.890 130 D HN 0.267 nan 8.370 nan 0.000 0.532 131 D N 1.288 121.693 120.400 0.009 0.000 2.137 131 D HA -0.154 4.441 4.640 -0.076 0.000 0.189 131 D C -0.741 175.565 176.300 0.010 0.000 0.998 131 D CA 1.134 55.139 54.000 0.009 0.000 0.839 131 D CB -1.136 39.670 40.800 0.009 0.000 0.962 131 D HN 0.178 nan 8.370 nan 0.000 0.446 132 P HA -0.107 nan 4.420 nan 0.000 0.218 132 P C 0.689 177.995 177.300 0.010 0.000 1.146 132 P CA 1.331 64.437 63.100 0.010 0.000 0.820 132 P CB 0.026 31.730 31.700 0.008 0.000 0.778 133 D N -1.459 118.946 120.400 0.010 0.000 2.183 133 D HA -0.021 4.574 4.640 -0.076 0.000 0.205 133 D C 1.999 178.307 176.300 0.012 0.000 0.962 133 D CA 0.809 54.815 54.000 0.010 0.000 0.849 133 D CB -0.050 40.756 40.800 0.009 0.000 0.978 133 D HN 0.234 nan 8.370 nan 0.000 0.488 134 R N 0.472 120.980 120.500 0.013 0.000 2.075 134 R HA 0.088 4.382 4.340 -0.076 0.000 0.226 134 R C 2.524 178.835 176.300 0.017 0.000 1.114 134 R CA 0.443 56.551 56.100 0.015 0.000 0.972 134 R CB -0.032 30.275 30.300 0.012 0.000 0.869 134 R HN 0.143 nan 8.270 nan 0.000 0.437 135 I N 0.732 121.313 120.570 0.017 0.000 2.394 135 I HA -0.239 3.885 4.170 -0.076 0.000 0.251 135 I C 2.142 178.278 176.117 0.032 0.000 1.136 135 I CA 0.689 62.003 61.300 0.024 0.000 1.425 135 I CB -0.056 37.957 38.000 0.021 0.000 1.079 135 I HN 0.141 nan 8.210 nan 0.000 0.425 136 L N 0.825 122.062 121.223 0.023 0.000 2.027 136 L HA -0.161 4.133 4.340 -0.076 0.000 0.206 136 L C 2.581 179.464 176.870 0.022 0.000 1.074 136 L CA 1.764 56.615 54.840 0.018 0.000 0.745 136 L CB -0.681 41.383 42.059 0.008 0.000 0.898 136 L HN 0.066 nan 8.230 nan 0.000 0.433 137 R N -1.133 119.380 120.500 0.021 0.000 2.096 137 R HA -0.105 4.189 4.340 -0.076 0.000 0.235 137 R C 2.060 178.380 176.300 0.033 0.000 1.127 137 R CA 1.564 57.678 56.100 0.023 0.000 0.968 137 R CB -0.167 30.145 30.300 0.019 0.000 0.861 137 R HN 0.346 nan 8.270 nan 0.000 0.440 138 V N 0.942 120.879 119.914 0.038 0.000 2.515 138 V HA -0.210 3.864 4.120 -0.076 0.000 0.250 138 V C 2.186 178.331 176.094 0.085 0.000 1.058 138 V CA 1.481 63.808 62.300 0.045 0.000 1.064 138 V CB -0.238 31.603 31.823 0.031 0.000 0.675 138 V HN 0.332 nan 8.190 nan 0.000 0.461 139 I N -0.591 120.044 120.570 0.109 0.000 2.394 139 I HA -0.198 3.926 4.170 -0.076 0.000 0.251 139 I C 2.140 178.344 176.117 0.144 0.000 1.136 139 I CA 1.481 62.902 61.300 0.202 0.000 1.425 139 I CB -0.108 37.978 38.000 0.143 0.000 1.079 139 I HN 0.251 nan 8.210 nan 0.000 0.425 140 I N 0.118 120.726 120.570 0.063 0.000 2.286 140 I HA -0.201 3.923 4.170 -0.076 0.000 0.245 140 I C 2.484 178.632 176.117 0.052 0.000 1.104 140 I CA 0.994 62.314 61.300 0.033 0.000 1.397 140 I CB -0.304 37.703 38.000 0.013 0.000 1.072 140 I HN 0.191 nan 8.210 nan 0.000 0.417 141 E N 1.006 121.240 120.200 0.056 0.000 2.031 141 E HA -0.181 4.124 4.350 -0.076 0.000 0.193 141 E C 2.313 178.951 176.600 0.062 0.000 0.994 141 E CA 1.381 57.809 56.400 0.046 0.000 0.800 141 E CB -0.212 29.509 29.700 0.035 0.000 0.752 141 E HN 0.506 nan 8.360 nan 0.000 0.447 142 I N 1.626 122.253 120.570 0.095 0.000 2.179 142 I HA -0.271 3.853 4.170 -0.076 0.000 0.242 142 I C 2.669 178.887 176.117 0.169 0.000 1.088 142 I CA 1.525 62.884 61.300 0.099 0.000 1.357 142 I CB -0.424 37.618 38.000 0.071 0.000 1.051 142 I HN 0.071 nan 8.210 nan 0.000 0.409 143 S N 0.635 116.505 115.700 0.285 0.000 2.423 143 S HA -0.141 4.284 4.470 -0.076 0.000 0.231 143 S C 2.101 176.764 174.600 0.105 0.000 1.014 143 S CA 0.675 59.034 58.200 0.266 0.000 0.965 143 S CB -0.406 62.859 63.200 0.109 0.000 0.785 143 S HN 0.367 nan 8.310 nan 0.000 0.495 144 R N 0.991 121.532 120.500 0.067 0.000 2.090 144 R HA 0.190 4.484 4.340 -0.076 0.000 0.228 144 R C 2.584 178.899 176.300 0.024 0.000 1.110 144 R CA 1.142 57.262 56.100 0.032 0.000 0.973 144 R CB -0.508 29.804 30.300 0.020 0.000 0.869 144 R HN 0.572 nan 8.270 nan 0.000 0.440 145 A N -0.184 122.653 122.820 0.029 0.000 2.016 145 A HA 0.037 4.311 4.320 -0.076 0.000 0.217 145 A C 1.941 179.527 177.584 0.004 0.000 1.162 145 A CA 1.273 53.314 52.037 0.008 0.000 0.662 145 A CB -0.201 18.803 19.000 0.006 0.000 0.812 145 A HN 0.428 nan 8.150 nan 0.000 0.450 146 G N -0.705 108.112 108.800 0.027 0.000 3.042 146 G HA2 0.416 4.330 3.960 -0.076 0.000 0.212 146 G HA3 0.416 4.330 3.960 -0.076 0.000 0.212 146 G C 0.678 175.591 174.900 0.022 0.000 1.166 146 G CA 0.605 45.717 45.100 0.019 0.000 0.767 146 G HN 0.682 nan 8.290 nan 0.000 0.546 147 G N 0.279 109.091 108.800 0.020 0.000 2.568 147 G HA2 0.504 4.419 3.960 -0.076 0.000 0.293 147 G HA3 0.504 4.419 3.960 -0.076 0.000 0.293 147 G C -0.827 174.071 174.900 -0.003 0.000 1.347 147 G CA -0.795 44.313 45.100 0.012 0.000 1.039 147 G HN -0.079 nan 8.290 nan 0.000 0.523 148 P HA -0.088 nan 4.420 nan 0.000 0.221 148 P C 0.731 178.025 177.300 -0.010 0.000 1.145 148 P CA 1.276 64.366 63.100 -0.017 0.000 0.795 148 P CB 0.394 32.080 31.700 -0.024 0.000 0.775 149 E N -0.799 119.398 120.200 -0.005 0.000 2.476 149 E HA 0.191 4.495 4.350 -0.076 0.000 0.196 149 E C 1.299 177.892 176.600 -0.013 0.000 1.029 149 E CA -0.172 56.229 56.400 0.002 0.000 0.896 149 E CB 0.475 30.179 29.700 0.008 0.000 1.012 149 E HN 0.256 nan 8.360 nan 0.000 0.475 150 G N 0.634 109.421 108.800 -0.022 0.000 3.410 150 G HA2 0.071 3.985 3.960 -0.076 0.000 0.189 150 G HA3 0.071 3.985 3.960 -0.076 0.000 0.189 150 G C 0.907 175.769 174.900 -0.062 0.000 1.404 150 G CA -0.318 44.758 45.100 -0.041 0.000 0.898 150 G HN -0.010 nan 8.290 nan 0.000 0.650 151 M N -0.245 119.318 119.600 -0.063 0.000 2.103 151 M HA -0.148 4.286 4.480 -0.076 0.000 0.255 151 M C 2.555 178.814 176.300 -0.068 0.000 1.074 151 M CA 1.666 56.915 55.300 -0.084 0.000 1.090 151 M CB -0.430 32.130 32.600 -0.066 0.000 1.325 151 M HN 0.402 nan 8.290 nan 0.000 0.403 152 I N -0.777 119.772 120.570 -0.035 0.000 2.264 152 I HA -0.321 3.803 4.170 -0.076 0.000 0.248 152 I C 2.216 178.343 176.117 0.015 0.000 1.111 152 I CA 1.367 62.660 61.300 -0.012 0.000 1.382 152 I CB -0.367 37.625 38.000 -0.013 0.000 1.060 152 I HN 0.290 nan 8.210 nan 0.000 0.418 153 S N 0.592 116.296 115.700 0.008 0.000 2.399 153 S HA -0.107 4.317 4.470 -0.076 0.000 0.231 153 S C 2.080 176.710 174.600 0.050 0.000 1.022 153 S CA 1.266 59.503 58.200 0.061 0.000 0.983 153 S CB -0.586 62.642 63.200 0.047 0.000 0.803 153 S HN 0.655 nan 8.310 nan 0.000 0.480 154 G N 1.703 110.472 108.800 -0.051 0.000 2.394 154 G HA2 -0.066 3.849 3.960 -0.076 0.000 0.215 154 G HA3 -0.066 3.849 3.960 -0.076 0.000 0.215 154 G C 1.312 176.188 174.900 -0.039 0.000 1.165 154 G CA 0.378 45.415 45.100 -0.105 0.000 0.784 154 G HN 0.437 nan 8.290 nan 0.000 0.535 155 L N -0.274 120.935 121.223 -0.023 0.000 2.083 155 L HA -0.070 4.224 4.340 -0.076 0.000 0.209 155 L C 2.609 179.522 176.870 0.073 0.000 1.083 155 L CA 1.438 56.279 54.840 0.002 0.000 0.752 155 L CB -0.431 41.626 42.059 -0.004 0.000 0.899 155 L HN 0.311 nan 8.230 nan 0.000 0.433 156 H N 0.072 119.141 119.070 -0.002 0.000 2.307 156 H HA -0.023 4.487 4.556 -0.077 0.000 0.303 156 H C 2.294 177.660 175.328 0.063 0.000 1.073 156 H CA 1.298 57.361 56.048 0.025 0.000 1.338 156 H CB 0.202 29.979 29.762 0.026 0.000 1.389 156 H HN -0.073 nan 8.280 nan 0.000 0.503 157 R N 0.746 121.266 120.500 0.032 0.000 2.189 157 R HA -0.089 4.206 4.340 -0.076 0.000 0.223 157 R C 2.160 178.546 176.300 0.143 0.000 1.092 157 R CA 1.054 57.183 56.100 0.048 0.000 0.989 157 R CB -0.435 29.916 30.300 0.085 0.000 0.876 157 R HN 0.636 nan 8.270 nan 0.000 0.457 158 E N 1.426 121.677 120.200 0.086 0.000 2.160 158 E HA -0.189 4.116 4.350 -0.076 0.000 0.195 158 E C 0.972 177.631 176.600 0.098 0.000 0.991 158 E CA 1.104 57.573 56.400 0.115 0.000 0.810 158 E CB 0.144 29.882 29.700 0.062 0.000 0.742 158 E HN 0.431 nan 8.360 nan 0.000 0.466 159 E N -0.033 120.188 120.200 0.034 0.000 2.409 159 E HA -0.146 4.158 4.350 -0.076 0.000 0.198 159 E C 1.140 177.737 176.600 -0.004 0.000 1.024 159 E CA 0.670 57.073 56.400 0.006 0.000 0.861 159 E CB 0.092 29.777 29.700 -0.025 0.000 0.788 159 E HN 0.390 nan 8.360 nan 0.000 0.521 160 E N 0.373 120.580 120.200 0.012 0.000 2.479 160 E HA 0.103 4.407 4.350 -0.076 0.000 0.193 160 E C 0.139 176.668 176.600 -0.118 0.000 1.049 160 E CA -0.156 56.212 56.400 -0.053 0.000 0.870 160 E CB 0.404 30.074 29.700 -0.050 0.000 0.944 160 E HN 0.195 nan 8.360 nan 0.000 0.492 161 I N 1.958 122.518 120.570 -0.017 0.000 2.496 161 I HA 0.024 4.148 4.170 -0.076 0.000 0.285 161 I C -0.354 175.722 176.117 -0.068 0.000 1.080 161 I CA -0.210 61.048 61.300 -0.069 0.000 1.404 161 I CB 0.950 38.986 38.000 0.060 0.000 1.403 161 I HN -0.191 nan 8.210 nan 0.000 0.539 162 V N 5.743 125.579 119.914 -0.130 0.000 2.376 162 V HA 0.103 4.177 4.120 -0.076 0.000 0.287 162 V C -0.831 175.250 176.094 -0.023 0.000 1.015 162 V CA -1.048 61.220 62.300 -0.054 0.000 0.834 162 V CB 1.355 33.135 31.823 -0.071 0.000 1.001 162 V HN 0.896 nan 8.190 nan 0.000 0.428 163 D N 3.533 124.018 120.400 0.141 0.000 6.956 163 D HA -0.086 4.508 4.640 -0.076 0.000 0.144 163 D C 1.138 177.529 176.300 0.151 0.000 1.168 163 D CA 1.253 55.412 54.000 0.264 0.000 0.780 163 D CB -0.563 40.330 40.800 0.154 0.000 1.512 163 D HN 1.280 nan 8.370 nan 0.000 0.872 164 G N 2.934 111.861 108.800 0.212 0.000 2.357 164 G HA2 -0.367 3.547 3.960 -0.076 0.000 0.282 164 G HA3 -0.367 3.547 3.960 -0.076 0.000 0.282 164 G C 0.525 175.432 174.900 0.011 0.000 0.910 164 G CA 0.724 45.878 45.100 0.089 0.000 1.267 164 G HN 1.074 nan 8.290 nan 0.000 0.476 165 N N -1.850 116.821 118.700 -0.047 0.000 1.842 165 N HA -0.026 4.668 4.740 -0.076 0.000 0.226 165 N C 0.021 175.467 175.510 -0.106 0.000 1.431 165 N CA 0.246 53.260 53.050 -0.060 0.000 0.722 165 N CB 0.661 39.117 38.487 -0.052 0.000 1.040 165 N HN 0.234 nan 8.380 nan 0.000 0.534 166 T N 0.954 115.422 114.554 -0.144 0.000 2.859 166 T HA 0.315 4.620 4.350 -0.076 0.000 0.281 166 T C 0.159 174.806 174.700 -0.088 0.000 1.005 166 T CA -0.379 61.613 62.100 -0.181 0.000 1.025 166 T CB 1.700 70.415 68.868 -0.256 0.000 0.977 166 T HN 0.281 nan 8.240 nan 0.000 0.458 167 S N 2.825 118.505 115.700 -0.034 0.000 2.593 167 S HA 0.241 4.665 4.470 -0.076 0.000 0.269 167 S C 1.498 176.145 174.600 0.078 0.000 1.334 167 S CA -0.718 57.500 58.200 0.029 0.000 1.015 167 S CB 0.232 63.462 63.200 0.051 0.000 0.912 167 S HN 0.625 nan 8.310 nan 0.000 0.541 168 L N 0.608 121.867 121.223 0.061 0.000 2.131 168 L HA -0.110 4.185 4.340 -0.076 0.000 0.210 168 L C 2.170 179.095 176.870 0.092 0.000 1.092 168 L CA 1.411 56.291 54.840 0.067 0.000 0.759 168 L CB -0.562 41.525 42.059 0.046 0.000 0.903 168 L HN 0.704 nan 8.230 nan 0.000 0.435 169 D N -0.571 119.888 120.400 0.099 0.000 2.117 169 D HA -0.223 4.372 4.640 -0.076 0.000 0.197 169 D C 1.897 178.282 176.300 0.142 0.000 0.987 169 D CA 1.204 55.266 54.000 0.103 0.000 0.829 169 D CB -0.097 40.754 40.800 0.085 0.000 0.961 169 D HN 0.207 nan 8.370 nan 0.000 0.460 170 F N 1.017 120.989 119.950 0.037 0.000 2.113 170 F HA -0.076 4.407 4.527 -0.075 0.000 0.297 170 F C 2.222 178.078 175.800 0.095 0.000 1.103 170 F CA 1.076 59.112 58.000 0.059 0.000 1.248 170 F CB -0.125 38.880 39.000 0.009 0.000 0.999 170 F HN -0.116 nan 8.300 nan 0.000 0.475 171 I N 0.181 120.914 120.570 0.272 0.000 2.163 171 I HA -0.313 3.812 4.170 -0.076 0.000 0.243 171 I C 2.459 178.617 176.117 0.068 0.000 1.085 171 I CA 1.902 63.299 61.300 0.161 0.000 1.347 171 I CB -0.769 37.305 38.000 0.123 0.000 1.044 171 I HN 0.283 nan 8.210 nan 0.000 0.408 172 E N 0.535 120.775 120.200 0.066 0.000 2.085 172 E HA -0.301 4.004 4.350 -0.076 0.000 0.194 172 E C 2.254 178.863 176.600 0.015 0.000 0.994 172 E CA 1.601 58.026 56.400 0.042 0.000 0.801 172 E CB -0.186 29.548 29.700 0.056 0.000 0.743 172 E HN 0.485 nan 8.360 nan 0.000 0.453 173 Y N 0.662 120.891 120.300 -0.118 0.000 2.114 173 Y HA -0.220 4.286 4.550 -0.073 0.000 0.284 173 Y C 2.163 177.948 175.900 -0.191 0.000 1.143 173 Y CA 1.525 59.519 58.100 -0.178 0.000 1.135 173 Y CB -0.470 37.816 38.460 -0.290 0.000 0.980 173 Y HN -0.120 nan 8.280 nan 0.000 0.499 174 V N -0.851 118.915 119.914 -0.248 0.000 2.324 174 V HA -0.419 3.655 4.120 -0.076 0.000 0.250 174 V C 2.556 178.566 176.094 -0.140 0.000 1.060 174 V CA 2.047 64.214 62.300 -0.221 0.000 1.042 174 V CB -1.097 30.689 31.823 -0.062 0.000 0.650 174 V HN 0.648 nan 8.190 nan 0.000 0.450 175 C N -0.567 118.717 119.300 -0.026 0.000 2.435 175 C HA -0.106 4.308 4.460 -0.076 0.000 0.279 175 C C 2.746 177.743 174.990 0.011 0.000 1.321 175 C CA 1.142 60.236 59.018 0.126 0.000 1.752 175 C CB -0.921 26.872 27.740 0.089 0.000 1.959 175 C HN 0.638 nan 8.230 nan 0.000 0.500 176 K N 0.979 121.294 120.400 -0.142 0.000 2.025 176 K HA -0.154 4.121 4.320 -0.076 0.000 0.207 176 K C 2.003 178.452 176.600 -0.252 0.000 1.049 176 K CA 1.302 57.475 56.287 -0.190 0.000 0.933 176 K CB -0.040 32.334 32.500 -0.210 0.000 0.714 176 K HN 0.229 nan 8.250 nan 0.000 0.438 177 K N 1.205 121.362 120.400 -0.405 0.000 2.025 177 K HA -0.125 4.149 4.320 -0.076 0.000 0.207 177 K C 2.090 178.547 176.600 -0.238 0.000 1.049 177 K CA 1.383 57.456 56.287 -0.356 0.000 0.933 177 K CB -0.266 31.951 32.500 -0.472 0.000 0.714 177 K HN 0.211 nan 8.250 nan 0.000 0.438 178 K N -0.547 119.701 120.400 -0.254 0.000 2.062 178 K HA -0.109 4.165 4.320 -0.076 0.000 0.205 178 K C 1.598 177.896 176.600 -0.504 0.000 1.051 178 K CA 1.381 57.443 56.287 -0.375 0.000 0.941 178 K CB 0.097 32.324 32.500 -0.455 0.000 0.719 178 K HN 0.091 nan 8.250 nan 0.000 0.440 179 Y N -1.565 118.680 120.300 -0.092 0.000 2.594 179 Y HA 0.246 4.747 4.550 -0.080 0.000 0.283 179 Y C 2.298 178.107 175.900 -0.151 0.000 1.140 179 Y CA 0.228 58.262 58.100 -0.110 0.000 1.261 179 Y CB -0.652 37.668 38.460 -0.234 0.000 1.358 179 Y HN 0.083 nan 8.280 nan 0.000 0.513 180 G N 0.933 109.701 108.800 -0.054 0.000 2.529 180 G HA2 -0.271 3.643 3.960 -0.076 0.000 0.219 180 G HA3 -0.271 3.643 3.960 -0.076 0.000 0.219 180 G C 1.431 176.293 174.900 -0.064 0.000 1.177 180 G CA 1.562 46.596 45.100 -0.111 0.000 0.773 180 G HN 0.268 nan 8.290 nan 0.000 0.573 181 E N 0.055 120.212 120.200 -0.071 0.000 2.204 181 E HA -0.044 4.260 4.350 -0.076 0.000 0.195 181 E C 2.574 179.172 176.600 -0.004 0.000 0.990 181 E CA 0.605 56.974 56.400 -0.051 0.000 0.821 181 E CB -0.281 29.379 29.700 -0.066 0.000 0.750 181 E HN 0.395 nan 8.360 nan 0.000 0.477 182 M N -0.308 119.315 119.600 0.039 0.000 2.193 182 M HA -0.054 4.381 4.480 -0.076 0.000 0.265 182 M C 2.127 178.468 176.300 0.068 0.000 1.071 182 M CA 1.102 56.435 55.300 0.055 0.000 1.140 182 M CB -0.756 31.885 32.600 0.069 0.000 1.369 182 M HN 0.239 nan 8.290 nan 0.000 0.423 183 H N -0.217 118.822 119.070 -0.052 0.000 2.321 183 H HA -0.082 4.438 4.556 -0.061 0.000 0.300 183 H C 2.073 177.368 175.328 -0.056 0.000 1.087 183 H CA 1.472 57.483 56.048 -0.061 0.000 1.319 183 H CB 0.056 29.762 29.762 -0.093 0.000 1.379 183 H HN 0.372 nan 8.280 nan 0.000 0.501 184 A N 0.808 123.659 122.820 0.052 0.000 1.892 184 A HA -0.254 4.021 4.320 -0.076 0.000 0.218 184 A C 2.738 180.327 177.584 0.010 0.000 1.188 184 A CA 1.739 53.775 52.037 -0.003 0.000 0.631 184 A CB -1.458 17.511 19.000 -0.052 0.000 0.822 184 A HN 0.639 nan 8.150 nan 0.000 0.447 185 C N -0.540 118.764 119.300 0.006 0.000 2.413 185 C HA 0.011 4.426 4.460 -0.076 0.000 0.277 185 C C 2.883 177.873 174.990 -0.001 0.000 1.265 185 C CA 1.298 60.318 59.018 0.003 0.000 1.752 185 C CB -1.678 26.062 27.740 0.000 0.000 1.998 185 C HN 0.611 nan 8.230 nan 0.000 0.489 186 G N -0.122 108.669 108.800 -0.015 0.000 2.402 186 G HA2 0.081 3.995 3.960 -0.076 0.000 0.216 186 G HA3 0.081 3.995 3.960 -0.076 0.000 0.216 186 G C 1.983 176.885 174.900 0.005 0.000 1.162 186 G CA 1.064 46.147 45.100 -0.029 0.000 0.777 186 G HN 0.755 nan 8.290 nan 0.000 0.539 187 A N 1.397 124.237 122.820 0.033 0.000 1.858 187 A HA 0.266 4.540 4.320 -0.076 0.000 0.216 187 A C 2.868 180.480 177.584 0.047 0.000 1.190 187 A CA 2.407 54.485 52.037 0.068 0.000 0.617 187 A CB -1.088 17.987 19.000 0.125 0.000 0.827 187 A HN 0.863 nan 8.150 nan 0.000 0.443 188 A N -0.686 122.160 122.820 0.043 0.000 1.884 188 A HA -0.288 3.986 4.320 -0.076 0.000 0.219 188 A C 2.368 179.970 177.584 0.030 0.000 1.197 188 A CA 2.092 54.153 52.037 0.039 0.000 0.637 188 A CB -1.524 17.495 19.000 0.031 0.000 0.827 188 A HN 0.650 nan 8.150 nan 0.000 0.450 189 C N -1.278 118.033 119.300 0.019 0.000 2.436 189 C HA 0.027 4.442 4.460 -0.076 0.000 0.277 189 C C 3.055 178.050 174.990 0.007 0.000 1.241 189 C CA 0.601 59.626 59.018 0.011 0.000 1.721 189 C CB -1.776 25.964 27.740 -0.000 0.000 2.043 189 C HN 0.735 nan 8.230 nan 0.000 0.472 190 G N 0.501 109.304 108.800 0.005 0.000 2.446 190 G HA2 -0.091 3.823 3.960 -0.076 0.000 0.217 190 G HA3 -0.091 3.823 3.960 -0.076 0.000 0.217 190 G C 1.840 176.747 174.900 0.013 0.000 1.168 190 G CA 1.338 46.439 45.100 0.001 0.000 0.771 190 G HN 0.644 nan 8.290 nan 0.000 0.551 191 A N 1.115 123.949 122.820 0.024 0.000 1.842 191 A HA -0.081 4.193 4.320 -0.076 0.000 0.217 191 A C 2.367 179.973 177.584 0.037 0.000 1.206 191 A CA 1.664 53.725 52.037 0.040 0.000 0.630 191 A CB -0.722 18.313 19.000 0.059 0.000 0.839 191 A HN 0.360 nan 8.150 nan 0.000 0.447 192 I N -0.363 120.228 120.570 0.034 0.000 2.132 192 I HA -0.390 3.734 4.170 -0.076 0.000 0.238 192 I C 2.477 178.606 176.117 0.020 0.000 1.012 192 I CA 2.094 63.411 61.300 0.028 0.000 1.288 192 I CB -0.517 37.498 38.000 0.024 0.000 0.997 192 I HN 0.359 nan 8.210 nan 0.000 0.402 193 L N 0.155 121.385 121.223 0.012 0.000 2.187 193 L HA -0.161 4.133 4.340 -0.076 0.000 0.213 193 L C 2.268 179.142 176.870 0.006 0.000 1.100 193 L CA 1.347 56.189 54.840 0.004 0.000 0.765 193 L CB -0.866 41.188 42.059 -0.008 0.000 0.904 193 L HN 0.403 nan 8.230 nan 0.000 0.437 194 G N -1.544 107.263 108.800 0.012 0.000 3.026 194 G HA2 0.260 4.175 3.960 -0.076 0.000 0.208 194 G HA3 0.260 4.175 3.960 -0.076 0.000 0.208 194 G C 1.269 176.183 174.900 0.024 0.000 1.169 194 G CA 0.441 45.550 45.100 0.015 0.000 0.788 194 G HN 0.506 nan 8.290 nan 0.000 0.533 195 G N -0.946 107.869 108.800 0.024 0.000 2.179 195 G HA2 0.035 3.949 3.960 -0.076 0.000 0.260 195 G HA3 0.035 3.949 3.960 -0.076 0.000 0.260 195 G C 0.872 175.793 174.900 0.035 0.000 0.977 195 G CA 0.562 45.677 45.100 0.026 0.000 0.641 195 G HN 1.420 nan 8.290 nan 0.000 0.533 196 A N -0.008 122.840 122.820 0.048 0.000 2.532 196 A HA 0.666 4.940 4.320 -0.076 0.000 0.248 196 A C 1.154 178.768 177.584 0.050 0.000 1.118 196 A CA 1.555 53.630 52.037 0.064 0.000 0.805 196 A CB -0.024 19.034 19.000 0.096 0.000 1.068 196 A HN 2.190 nan 8.150 nan 0.000 0.518 197 A N -1.487 121.364 122.820 0.052 0.000 2.282 197 A HA 0.608 4.883 4.320 -0.076 0.000 0.324 197 A C 0.923 178.535 177.584 0.047 0.000 1.119 197 A CA -0.283 51.776 52.037 0.037 0.000 0.880 197 A CB 0.316 19.329 19.000 0.022 0.000 1.294 197 A HN 0.771 nan 8.150 nan 0.000 0.493 198 E N -0.018 120.205 120.200 0.037 0.000 2.110 198 E HA -0.197 4.108 4.350 -0.076 0.000 0.193 198 E C 1.493 178.124 176.600 0.052 0.000 0.988 198 E CA 1.676 58.102 56.400 0.042 0.000 0.804 198 E CB -0.092 29.626 29.700 0.031 0.000 0.745 198 E HN 0.772 nan 8.360 nan 0.000 0.458 199 E N 1.400 121.626 120.200 0.043 0.000 2.072 199 E HA -0.153 4.151 4.350 -0.076 0.000 0.191 199 E C 1.792 178.444 176.600 0.086 0.000 0.985 199 E CA 1.271 57.699 56.400 0.047 0.000 0.801 199 E CB 0.053 29.763 29.700 0.017 0.000 0.750 199 E HN 0.310 nan 8.360 nan 0.000 0.452 200 E N 0.129 120.391 120.200 0.104 0.000 2.017 200 E HA -0.162 4.142 4.350 -0.076 0.000 0.193 200 E C 2.283 179.026 176.600 0.238 0.000 0.997 200 E CA 1.364 57.913 56.400 0.249 0.000 0.804 200 E CB -0.286 29.586 29.700 0.287 0.000 0.757 200 E HN 0.288 nan 8.360 nan 0.000 0.448 201 I N 1.172 121.833 120.570 0.151 0.000 2.121 201 I HA -0.379 3.746 4.170 -0.076 0.000 0.243 201 I C 2.680 178.860 176.117 0.104 0.000 1.047 201 I CA 1.494 62.859 61.300 0.107 0.000 1.308 201 I CB -0.332 37.712 38.000 0.073 0.000 1.015 201 I HN 0.134 nan 8.210 nan 0.000 0.410 202 Q N 0.735 120.594 119.800 0.099 0.000 2.291 202 Q HA -0.161 4.133 4.340 -0.076 0.000 0.206 202 Q C 1.908 177.980 176.000 0.120 0.000 0.976 202 Q CA 1.525 57.381 55.803 0.090 0.000 0.875 202 Q CB 0.067 28.850 28.738 0.074 0.000 0.927 202 Q HN 0.324 nan 8.270 nan 0.000 0.450 203 K N -0.715 119.787 120.400 0.170 0.000 2.202 203 K HA 0.119 4.394 4.320 -0.076 0.000 0.201 203 K C 1.948 178.679 176.600 0.217 0.000 1.051 203 K CA 0.401 56.819 56.287 0.217 0.000 0.977 203 K CB -0.030 32.647 32.500 0.295 0.000 0.792 203 K HN 0.274 nan 8.250 nan 0.000 0.469 204 L N 0.858 122.182 121.223 0.167 0.000 2.141 204 L HA -0.083 4.212 4.340 -0.076 0.000 0.209 204 L C 2.800 179.772 176.870 0.171 0.000 1.094 204 L CA 1.040 55.952 54.840 0.120 0.000 0.763 204 L CB -0.385 41.685 42.059 0.018 0.000 0.908 204 L HN 0.187 nan 8.230 nan 0.000 0.437 205 R N 0.648 121.215 120.500 0.111 0.000 2.070 205 R HA -0.166 4.128 4.340 -0.076 0.000 0.233 205 R C 2.049 178.364 176.300 0.024 0.000 1.137 205 R CA 1.875 58.010 56.100 0.057 0.000 0.945 205 R CB -0.138 30.184 30.300 0.037 0.000 0.845 205 R HN 0.328 nan 8.270 nan 0.000 0.430 206 N N 0.346 119.077 118.700 0.050 0.000 2.149 206 N HA -0.183 4.511 4.740 -0.076 0.000 0.188 206 N C 1.401 176.905 175.510 -0.010 0.000 1.019 206 N CA 1.199 54.230 53.050 -0.031 0.000 0.857 206 N CB -0.522 38.034 38.487 0.115 0.000 0.997 206 N HN 0.189 nan 8.380 nan 0.000 0.426 207 F N 1.401 121.385 119.950 0.057 0.000 2.069 207 F HA -0.051 4.423 4.527 -0.088 0.000 0.298 207 F C 2.292 178.122 175.800 0.050 0.000 1.113 207 F CA 1.740 59.809 58.000 0.116 0.000 1.214 207 F CB -0.946 38.090 39.000 0.061 0.000 0.978 207 F HN 0.046 nan 8.300 nan 0.000 0.474 208 G N 0.769 109.523 108.800 -0.077 0.000 2.513 208 G HA2 -0.332 3.583 3.960 -0.076 0.000 0.219 208 G HA3 -0.332 3.583 3.960 -0.076 0.000 0.219 208 G C 1.678 176.477 174.900 -0.168 0.000 1.160 208 G CA 1.174 46.208 45.100 -0.111 0.000 0.767 208 G HN 0.459 nan 8.290 nan 0.000 0.571 209 L N -0.270 120.814 121.223 -0.231 0.000 1.971 209 L HA -0.093 4.201 4.340 -0.076 0.000 0.215 209 L C 2.757 179.415 176.870 -0.353 0.000 1.072 209 L CA 1.876 56.516 54.840 -0.333 0.000 0.758 209 L CB -0.843 40.917 42.059 -0.498 0.000 0.889 209 L HN 0.413 nan 8.230 nan 0.000 0.433 210 Y N -1.104 119.107 120.300 -0.147 0.000 2.145 210 Y HA -0.278 4.227 4.550 -0.075 0.000 0.286 210 Y C 2.857 178.607 175.900 -0.250 0.000 1.145 210 Y CA 1.444 59.444 58.100 -0.165 0.000 1.148 210 Y CB -0.410 37.976 38.460 -0.123 0.000 0.981 210 Y HN 0.355 nan 8.280 nan 0.000 0.507 211 Q N 0.688 120.334 119.800 -0.256 0.000 2.050 211 Q HA -0.150 4.144 4.340 -0.076 0.000 0.202 211 Q C 2.475 178.285 176.000 -0.316 0.000 0.980 211 Q CA 1.731 57.331 55.803 -0.338 0.000 0.840 211 Q CB -0.702 27.685 28.738 -0.585 0.000 0.898 211 Q HN 0.554 nan 8.270 nan 0.000 0.424 212 G N -0.158 108.411 108.800 -0.384 0.000 2.446 212 G HA2 -0.258 3.656 3.960 -0.076 0.000 0.217 212 G HA3 -0.258 3.656 3.960 -0.076 0.000 0.217 212 G C 1.468 176.101 174.900 -0.445 0.000 1.168 212 G CA 1.448 46.062 45.100 -0.810 0.000 0.771 212 G HN 0.416 nan 8.290 nan 0.000 0.551 213 T N 1.049 115.456 114.554 -0.244 0.000 2.720 213 T HA -0.149 4.155 4.350 -0.076 0.000 0.268 213 T C 2.244 176.857 174.700 -0.144 0.000 1.037 213 T CA 1.312 63.330 62.100 -0.137 0.000 1.144 213 T CB -0.251 68.581 68.868 -0.061 0.000 0.864 213 T HN 0.166 nan 8.240 nan 0.000 0.444 214 L N 1.477 122.612 121.223 -0.147 0.000 2.046 214 L HA 0.036 4.330 4.340 -0.076 0.000 0.208 214 L C 2.399 179.155 176.870 -0.190 0.000 1.077 214 L CA 1.790 56.550 54.840 -0.133 0.000 0.747 214 L CB -0.581 41.409 42.059 -0.115 0.000 0.896 214 L HN -0.006 nan 8.230 nan 0.000 0.432 215 R N 0.122 120.461 120.500 -0.269 0.000 2.081 215 R HA -0.026 4.268 4.340 -0.076 0.000 0.235 215 R C 2.191 178.226 176.300 -0.442 0.000 1.131 215 R CA 1.705 57.616 56.100 -0.314 0.000 0.960 215 R CB -1.398 28.703 30.300 -0.332 0.000 0.856 215 R HN 0.451 nan 8.270 nan 0.000 0.436 216 G N 0.101 108.552 108.800 -0.582 0.000 2.432 216 G HA2 -0.199 3.715 3.960 -0.076 0.000 0.219 216 G HA3 -0.199 3.715 3.960 -0.076 0.000 0.219 216 G C 1.320 176.004 174.900 -0.361 0.000 1.135 216 G CA 0.830 45.416 45.100 -0.856 0.000 0.767 216 G HN 0.202 nan 8.290 nan 0.000 0.550 217 M N 0.105 119.583 119.600 -0.204 0.000 2.117 217 M HA 0.032 4.466 4.480 -0.076 0.000 0.262 217 M C 2.617 178.862 176.300 -0.091 0.000 1.065 217 M CA 0.986 56.230 55.300 -0.093 0.000 1.114 217 M CB -0.784 31.780 32.600 -0.061 0.000 1.361 217 M HN 0.156 nan 8.290 nan 0.000 0.408 218 M N 0.004 119.526 119.600 -0.130 0.000 2.080 218 M HA -0.164 4.270 4.480 -0.076 0.000 0.260 218 M C 1.746 177.983 176.300 -0.104 0.000 1.068 218 M CA 1.562 56.798 55.300 -0.106 0.000 1.109 218 M CB -1.443 31.085 32.600 -0.121 0.000 1.342 218 M HN 0.315 nan 8.290 nan 0.000 0.405 219 E N -0.755 119.347 120.200 -0.163 0.000 2.516 219 E HA -0.050 4.254 4.350 -0.076 0.000 0.199 219 E C 1.581 178.150 176.600 -0.051 0.000 1.069 219 E CA 0.451 56.777 56.400 -0.124 0.000 0.876 219 E CB 0.031 29.611 29.700 -0.200 0.000 0.843 219 E HN 0.508 nan 8.360 nan 0.000 0.530 220 M N -0.158 119.425 119.600 -0.029 0.000 2.308 220 M HA 0.053 4.488 4.480 -0.076 0.000 0.269 220 M C 1.628 177.953 176.300 0.041 0.000 1.040 220 M CA 0.118 55.445 55.300 0.045 0.000 1.024 220 M CB 0.424 33.104 32.600 0.132 0.000 1.465 220 M HN -0.060 nan 8.290 nan 0.000 0.517 221 K N 0.085 120.492 120.400 0.012 0.000 2.555 221 K HA -0.013 4.262 4.320 -0.076 0.000 0.193 221 K C 0.408 177.006 176.600 -0.003 0.000 1.032 221 K CA 0.906 57.203 56.287 0.016 0.000 1.004 221 K CB -0.158 32.341 32.500 -0.001 0.000 0.804 221 K HN 0.304 nan 8.250 nan 0.000 0.496 222 N N 0.619 119.306 118.700 -0.021 0.000 2.214 222 N HA 0.063 4.758 4.740 -0.076 0.000 0.214 222 N C -0.112 175.357 175.510 -0.070 0.000 1.132 222 N CA 0.155 53.186 53.050 -0.033 0.000 0.856 222 N CB 1.287 39.760 38.487 -0.024 0.000 1.020 222 N HN 0.224 nan 8.380 nan 0.000 0.509 223 S N -0.936 114.688 115.700 -0.127 0.000 2.648 223 S HA 0.170 4.595 4.470 -0.076 0.000 0.270 223 S C 0.113 174.354 174.600 -0.598 0.000 1.080 223 S CA -0.180 57.826 58.200 -0.324 0.000 1.159 223 S CB 0.751 63.739 63.200 -0.353 0.000 1.091 223 S HN 0.266 nan 8.310 nan 0.000 0.605 224 H N 1.559 120.643 119.070 0.025 0.000 2.695 224 H HA 0.341 4.850 4.556 -0.077 0.000 0.222 224 H C -0.575 174.764 175.328 0.018 0.000 1.412 224 H CA -0.689 55.373 56.048 0.024 0.000 1.347 224 H CB 0.077 29.860 29.762 0.034 0.000 1.858 224 H HN 0.192 nan 8.280 nan 0.000 0.519 225 Q N 1.685 121.531 119.800 0.077 0.000 2.436 225 Q HA 0.041 4.335 4.340 -0.076 0.000 0.326 225 Q C 0.446 176.483 176.000 0.061 0.000 1.079 225 Q CA 0.556 56.390 55.803 0.053 0.000 1.049 225 Q CB 0.105 28.860 28.738 0.029 0.000 1.047 225 Q HN 0.613 nan 8.270 nan 0.000 0.386 226 L N 4.182 125.435 121.223 0.050 0.000 4.356 226 L HA 0.126 4.421 4.340 -0.076 0.000 0.480 226 L C -0.321 176.569 176.870 0.033 0.000 0.865 226 L CA 0.035 54.899 54.840 0.042 0.000 2.086 226 L CB -0.630 41.459 42.059 0.050 0.000 2.440 226 L HN 0.674 nan 8.230 nan 0.000 0.545 227 I N 3.024 123.615 120.570 0.035 0.000 3.689 227 I HA -0.071 4.053 4.170 -0.076 0.000 0.305 227 I C 0.473 176.599 176.117 0.014 0.000 1.181 227 I CA 0.600 61.914 61.300 0.024 0.000 1.836 227 I CB -0.907 37.103 38.000 0.016 0.000 1.653 227 I HN 0.261 nan 8.210 nan 0.000 0.870 228 D N 6.025 126.433 120.400 0.014 0.000 2.425 228 D HA -0.050 4.544 4.640 -0.076 0.000 0.247 228 D C 0.883 177.185 176.300 0.004 0.000 1.147 228 D CA -0.040 53.966 54.000 0.010 0.000 0.879 228 D CB 0.914 41.720 40.800 0.010 0.000 1.179 228 D HN 0.466 nan 8.370 nan 0.000 0.456 229 E N 3.060 123.261 120.200 0.001 0.000 2.501 229 E HA -0.142 4.162 4.350 -0.076 0.000 0.203 229 E C 0.845 177.441 176.600 -0.006 0.000 1.072 229 E CA 0.313 56.711 56.400 -0.004 0.000 0.885 229 E CB 0.057 29.755 29.700 -0.003 0.000 0.813 229 E HN 0.443 nan 8.360 nan 0.000 0.556 230 N N 0.394 119.093 118.700 -0.003 0.000 2.290 230 N HA 0.015 4.709 4.740 -0.076 0.000 0.179 230 N C 1.973 177.479 175.510 -0.007 0.000 1.016 230 N CA 0.427 53.474 53.050 -0.004 0.000 0.871 230 N CB 0.095 38.581 38.487 -0.000 0.000 0.987 230 N HN 0.245 nan 8.380 nan 0.000 0.431 231 I N 1.390 121.958 120.570 -0.003 0.000 2.163 231 I HA -0.203 3.922 4.170 -0.076 0.000 0.240 231 I C 2.157 178.266 176.117 -0.014 0.000 1.081 231 I CA 0.937 62.235 61.300 -0.003 0.000 1.353 231 I CB -0.365 37.637 38.000 0.005 0.000 1.054 231 I HN 0.005 nan 8.210 nan 0.000 0.407 232 I N 1.158 121.718 120.570 -0.016 0.000 2.118 232 I HA -0.276 3.848 4.170 -0.076 0.000 0.241 232 I C 2.757 178.858 176.117 -0.028 0.000 1.070 232 I CA 1.898 63.183 61.300 -0.025 0.000 1.327 232 I CB -1.093 36.893 38.000 -0.024 0.000 1.034 232 I HN 0.297 nan 8.210 nan 0.000 0.405 233 G N 0.846 109.633 108.800 -0.023 0.000 2.476 233 G HA2 -0.267 3.648 3.960 -0.076 0.000 0.218 233 G HA3 -0.267 3.648 3.960 -0.076 0.000 0.218 233 G C 1.705 176.583 174.900 -0.037 0.000 1.164 233 G CA 0.833 45.919 45.100 -0.024 0.000 0.768 233 G HN 0.340 nan 8.290 nan 0.000 0.560 234 K N -0.097 120.280 120.400 -0.038 0.000 2.001 234 K HA -0.058 4.216 4.320 -0.076 0.000 0.214 234 K C 2.553 179.093 176.600 -0.099 0.000 1.050 234 K CA 1.365 57.617 56.287 -0.058 0.000 0.934 234 K CB -0.418 32.059 32.500 -0.039 0.000 0.718 234 K HN 0.280 nan 8.250 nan 0.000 0.443 235 L N 0.922 122.101 121.223 -0.073 0.000 2.056 235 L HA -0.175 4.119 4.340 -0.076 0.000 0.207 235 L C 2.601 179.413 176.870 -0.097 0.000 1.078 235 L CA 1.193 55.984 54.840 -0.083 0.000 0.749 235 L CB -0.358 41.691 42.059 -0.017 0.000 0.901 235 L HN 0.178 nan 8.230 nan 0.000 0.433 236 K N 0.330 120.694 120.400 -0.060 0.000 2.032 236 K HA -0.214 4.061 4.320 -0.076 0.000 0.209 236 K C 2.019 178.602 176.600 -0.030 0.000 1.048 236 K CA 1.632 57.901 56.287 -0.030 0.000 0.927 236 K CB 0.029 32.518 32.500 -0.018 0.000 0.712 236 K HN 0.312 nan 8.250 nan 0.000 0.441 237 E N 0.517 120.681 120.200 -0.059 0.000 2.038 237 E HA -0.213 4.091 4.350 -0.076 0.000 0.195 237 E C 2.114 178.647 176.600 -0.112 0.000 1.000 237 E CA 1.366 57.730 56.400 -0.061 0.000 0.803 237 E CB -0.150 29.510 29.700 -0.067 0.000 0.750 237 E HN 0.244 nan 8.360 nan 0.000 0.448 238 L N 0.609 121.677 121.223 -0.259 0.000 2.089 238 L HA -0.281 4.013 4.340 -0.076 0.000 0.213 238 L C 2.537 179.195 176.870 -0.353 0.000 1.079 238 L CA 1.207 55.728 54.840 -0.531 0.000 0.758 238 L CB -0.483 40.857 42.059 -1.198 0.000 0.891 238 L HN 0.188 nan 8.230 nan 0.000 0.433 239 A N -0.121 122.633 122.820 -0.111 0.000 1.854 239 A HA -0.125 4.149 4.320 -0.076 0.000 0.214 239 A C 2.210 180.039 177.584 0.407 0.000 1.192 239 A CA 1.202 53.399 52.037 0.268 0.000 0.611 239 A CB -0.655 18.441 19.000 0.160 0.000 0.832 239 A HN 0.335 nan 8.150 nan 0.000 0.442 240 L N -0.332 121.030 121.223 0.232 0.000 2.083 240 L HA -0.206 4.088 4.340 -0.076 0.000 0.209 240 L C 2.680 179.611 176.870 0.102 0.000 1.083 240 L CA 1.385 56.320 54.840 0.158 0.000 0.752 240 L CB -0.645 41.468 42.059 0.092 0.000 0.899 240 L HN 0.459 nan 8.230 nan 0.000 0.433 241 E N 0.047 120.296 120.200 0.081 0.000 2.038 241 E HA -0.233 4.072 4.350 -0.076 0.000 0.195 241 E C 2.068 178.734 176.600 0.111 0.000 1.000 241 E CA 1.254 57.693 56.400 0.065 0.000 0.803 241 E CB -0.191 29.526 29.700 0.028 0.000 0.750 241 E HN 0.479 nan 8.360 nan 0.000 0.448 242 E N 1.073 121.382 120.200 0.183 0.000 2.070 242 E HA -0.173 4.132 4.350 -0.076 0.000 0.197 242 E C 2.318 179.036 176.600 0.197 0.000 1.004 242 E CA 0.522 57.064 56.400 0.237 0.000 0.805 242 E CB -0.514 29.414 29.700 0.379 0.000 0.744 242 E HN 0.283 nan 8.360 nan 0.000 0.451 243 L N 0.980 122.271 121.223 0.114 0.000 2.127 243 L HA -0.090 4.204 4.340 -0.076 0.000 0.211 243 L C 1.143 178.091 176.870 0.129 0.000 1.089 243 L CA 0.700 55.523 54.840 -0.027 0.000 0.757 243 L CB -0.819 41.086 42.059 -0.258 0.000 0.899 243 L HN 0.084 nan 8.230 nan 0.000 0.434 244 G N -0.740 108.099 108.800 0.065 0.000 2.187 244 G HA2 0.217 4.131 3.960 -0.076 0.000 0.239 244 G HA3 0.217 4.131 3.960 -0.076 0.000 0.239 244 G C 0.945 175.832 174.900 -0.021 0.000 1.200 244 G CA 0.276 45.376 45.100 0.000 0.000 0.888 244 G HN 0.602 nan 8.290 nan 0.000 0.482 245 G N 0.894 109.582 108.800 -0.186 0.000 2.168 245 G HA2 -0.218 3.696 3.960 -0.076 0.000 0.197 245 G HA3 -0.218 3.696 3.960 -0.076 0.000 0.197 245 G C 0.510 175.192 174.900 -0.363 0.000 0.997 245 G CA 0.353 45.327 45.100 -0.211 0.000 0.658 245 G HN 0.676 nan 8.290 nan 0.000 0.513 246 F N 1.378 121.161 119.950 -0.279 0.000 2.661 246 F HA 0.343 4.830 4.527 -0.066 0.000 0.306 246 F C 1.311 177.039 175.800 -0.119 0.000 1.094 246 F CA -0.735 57.175 58.000 -0.151 0.000 1.254 246 F CB 0.005 38.916 39.000 -0.149 0.000 1.040 246 F HN 0.212 nan 8.300 nan 0.000 0.562 247 H N 0.562 119.681 119.070 0.082 0.000 3.134 247 H HA 0.227 4.738 4.556 -0.075 0.000 0.284 247 H C 0.878 176.224 175.328 0.030 0.000 0.896 247 H CA 1.120 57.191 56.048 0.038 0.000 1.366 247 H CB -0.355 29.411 29.762 0.006 0.000 1.203 247 H HN 0.470 nan 8.280 nan 0.000 0.571 248 G N 1.065 109.932 108.800 0.113 0.000 2.359 248 G HA2 0.030 3.944 3.960 -0.076 0.000 0.293 248 G HA3 0.030 3.944 3.960 -0.076 0.000 0.293 248 G C 0.216 175.116 174.900 0.001 0.000 1.300 248 G CA -0.298 44.833 45.100 0.051 0.000 0.888 248 G HN 0.604 nan 8.290 nan 0.000 0.541 249 K N -0.113 120.269 120.400 -0.029 0.000 1.973 249 K HA -0.016 4.258 4.320 -0.076 0.000 0.210 249 K C 2.132 178.655 176.600 -0.128 0.000 1.045 249 K CA 1.731 57.974 56.287 -0.073 0.000 0.937 249 K CB -0.474 31.978 32.500 -0.080 0.000 0.721 249 K HN 0.493 nan 8.250 nan 0.000 0.438 250 N N 0.110 118.725 118.700 -0.141 0.000 2.137 250 N HA -0.191 4.503 4.740 -0.076 0.000 0.190 250 N C 1.753 177.158 175.510 -0.175 0.000 1.017 250 N CA 0.988 53.912 53.050 -0.209 0.000 0.859 250 N CB -0.148 38.250 38.487 -0.147 0.000 1.002 250 N HN 0.343 nan 8.380 nan 0.000 0.428 251 A N 0.906 123.669 122.820 -0.095 0.000 1.972 251 A HA -0.177 4.097 4.320 -0.076 0.000 0.219 251 A C 2.050 179.583 177.584 -0.084 0.000 1.169 251 A CA 1.319 53.306 52.037 -0.083 0.000 0.635 251 A CB -0.375 18.621 19.000 -0.008 0.000 0.810 251 A HN 0.230 nan 8.150 nan 0.000 0.446 252 E N 0.465 120.621 120.200 -0.073 0.000 2.038 252 E HA -0.177 4.127 4.350 -0.076 0.000 0.195 252 E C 1.817 178.401 176.600 -0.027 0.000 1.000 252 E CA 1.558 57.931 56.400 -0.046 0.000 0.803 252 E CB -0.483 29.186 29.700 -0.053 0.000 0.750 252 E HN 0.594 nan 8.360 nan 0.000 0.448 253 L N -0.431 120.728 121.223 -0.106 0.000 1.990 253 L HA -0.245 4.049 4.340 -0.076 0.000 0.213 253 L C 2.604 179.609 176.870 0.225 0.000 1.072 253 L CA 1.614 56.403 54.840 -0.085 0.000 0.755 253 L CB -0.594 41.114 42.059 -0.585 0.000 0.889 253 L HN 0.287 nan 8.230 nan 0.000 0.432 254 M N 0.535 120.212 119.600 0.128 0.000 2.255 254 M HA -0.269 4.165 4.480 -0.076 0.000 0.260 254 M C 2.679 179.144 176.300 0.275 0.000 1.069 254 M CA 2.511 57.970 55.300 0.265 0.000 1.089 254 M CB -0.613 31.920 32.600 -0.112 0.000 1.269 254 M HN 0.382 nan 8.290 nan 0.000 0.434 255 S N -0.620 115.119 115.700 0.064 0.000 2.423 255 S HA -0.204 4.220 4.470 -0.076 0.000 0.238 255 S C 2.000 176.716 174.600 0.193 0.000 1.028 255 S CA 1.798 60.062 58.200 0.107 0.000 1.000 255 S CB -1.595 61.623 63.200 0.029 0.000 0.797 255 S HN 0.725 nan 8.310 nan 0.000 0.487 256 S N 2.407 118.249 115.700 0.237 0.000 2.368 256 S HA -0.101 4.324 4.470 -0.076 0.000 0.225 256 S C 1.787 176.496 174.600 0.181 0.000 1.030 256 S CA 1.028 59.370 58.200 0.237 0.000 0.999 256 S CB -0.967 62.432 63.200 0.333 0.000 0.844 256 S HN 0.411 nan 8.310 nan 0.000 0.459 257 L N 1.656 122.994 121.223 0.191 0.000 2.010 257 L HA -0.088 4.206 4.340 -0.076 0.000 0.219 257 L C 2.594 179.409 176.870 -0.091 0.000 1.077 257 L CA 1.872 56.585 54.840 -0.211 0.000 0.773 257 L CB -1.029 40.802 42.059 -0.380 0.000 0.892 257 L HN 0.299 nan 8.230 nan 0.000 0.436 258 V N -0.744 119.215 119.914 0.075 0.000 2.323 258 V HA 0.024 4.099 4.120 -0.076 0.000 0.244 258 V C 1.147 177.263 176.094 0.037 0.000 1.041 258 V CA 1.095 63.426 62.300 0.051 0.000 1.025 258 V CB -0.570 31.363 31.823 0.184 0.000 0.656 258 V HN 0.539 nan 8.190 nan 0.000 0.451 259 A N 0.338 123.202 122.820 0.073 0.000 2.310 259 A HA 0.534 4.809 4.320 -0.076 0.000 0.304 259 A C -0.350 177.268 177.584 0.056 0.000 1.231 259 A CA -0.620 51.448 52.037 0.051 0.000 0.799 259 A CB 0.554 19.590 19.000 0.060 0.000 1.162 259 A HN 0.246 nan 8.150 nan 0.000 0.486 260 E N 3.177 123.399 120.200 0.036 0.000 2.442 260 E HA 0.174 4.478 4.350 -0.076 0.000 0.262 260 E C -1.894 174.742 176.600 0.059 0.000 1.004 260 E CA -0.861 55.566 56.400 0.046 0.000 0.928 260 E CB 0.181 29.896 29.700 0.026 0.000 0.937 260 E HN 0.564 nan 8.360 nan 0.000 0.446 261 P HA 0.045 nan 4.420 nan 0.000 0.276 261 P C -0.569 176.770 177.300 0.065 0.000 1.252 261 P CA -0.498 62.643 63.100 0.069 0.000 0.802 261 P CB 0.529 32.274 31.700 0.074 0.000 1.035 262 S N 1.350 117.097 115.700 0.079 0.000 2.481 262 S HA 0.294 4.718 4.470 -0.076 0.000 0.282 262 S C 0.119 174.751 174.600 0.052 0.000 1.243 262 S CA -0.525 57.744 58.200 0.114 0.000 1.078 262 S CB -0.592 62.700 63.200 0.153 0.000 0.916 262 S HN 0.317 nan 8.310 nan 0.000 0.495 263 L N 3.375 124.555 121.223 -0.072 0.000 2.354 263 L HA 0.375 4.669 4.340 -0.076 0.000 0.269 263 L C 0.718 177.303 176.870 -0.475 0.000 1.005 263 L CA -0.941 53.811 54.840 -0.147 0.000 0.819 263 L CB 1.669 43.682 42.059 -0.077 0.000 1.311 263 L HN 0.838 nan 8.230 nan 0.000 0.423 264 Y N 2.527 122.641 120.300 -0.308 0.000 2.293 264 Y HA -0.157 4.347 4.550 -0.077 0.000 0.291 264 Y C 2.025 177.821 175.900 -0.173 0.000 1.137 264 Y CA 1.786 59.723 58.100 -0.271 0.000 1.202 264 Y CB 0.207 38.611 38.460 -0.094 0.000 0.990 264 Y HN 0.682 nan 8.280 nan 0.000 0.537 265 A N 0.357 123.038 122.820 -0.233 0.000 2.019 265 A HA -0.048 4.227 4.320 -0.076 0.000 0.219 265 A C 2.315 179.840 177.584 -0.098 0.000 1.164 265 A CA 1.589 53.547 52.037 -0.132 0.000 0.644 265 A CB -1.210 17.797 19.000 0.011 0.000 0.805 265 A HN 0.582 nan 8.150 nan 0.000 0.449 266 A N -1.268 121.451 122.820 -0.168 0.000 2.072 266 A HA 0.052 4.326 4.320 -0.076 0.000 0.216 266 A C 1.739 179.446 177.584 0.206 0.000 1.156 266 A CA 1.108 53.154 52.037 0.015 0.000 0.701 266 A CB -0.627 18.353 19.000 -0.033 0.000 0.816 266 A HN 0.766 nan 8.150 nan 0.000 0.458 267 H N -2.964 116.098 119.070 -0.013 0.000 2.451 267 H HA 0.043 4.553 4.556 -0.076 0.000 0.294 267 H C 2.013 177.353 175.328 0.021 0.000 1.028 267 H CA 0.598 56.642 56.048 -0.006 0.000 1.349 267 H CB -0.126 29.602 29.762 -0.056 0.000 1.444 267 H HN 0.667 nan 8.280 nan 0.000 0.538 268 H N 0.666 119.574 119.070 -0.270 0.000 2.387 268 H HA -0.175 4.335 4.556 -0.077 0.000 0.299 268 H C 2.317 177.655 175.328 0.017 0.000 1.090 268 H CA 1.198 57.066 56.048 -0.298 0.000 1.332 268 H CB 0.164 29.541 29.762 -0.642 0.000 1.386 268 H HN 0.416 nan 8.280 nan 0.000 0.516 269 H N 0.841 119.851 119.070 -0.099 0.000 2.256 269 H HA -0.150 4.360 4.556 -0.075 0.000 0.299 269 H C 1.691 176.948 175.328 -0.118 0.000 1.071 269 H CA 2.173 58.120 56.048 -0.167 0.000 1.280 269 H CB -0.525 29.139 29.762 -0.163 0.000 1.370 269 H HN 0.517 nan 8.280 nan 0.000 0.490 270 H N -0.402 118.869 119.070 0.336 0.000 2.518 270 H HA -0.054 4.456 4.556 -0.077 0.000 0.292 270 H C 1.305 176.698 175.328 0.107 0.000 1.068 270 H CA 1.067 57.260 56.048 0.241 0.000 1.275 270 H CB -0.395 29.490 29.762 0.206 0.000 1.375 270 H HN 0.429 nan 8.280 nan 0.000 0.563 271 H N 0.000 119.128 119.070 0.097 0.000 2.539 271 H HA 0.000 4.510 4.556 -0.076 0.000 0.296 271 H CA 0.000 56.079 56.048 0.052 0.000 1.023 271 H CB 0.000 29.821 29.762 0.099 0.000 1.292 271 H HN 0.000 nan 8.280 nan 0.000 0.496