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 3kky_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTLPQLPYA YDALEPHIDA RTMEIHHTKH HQTYVDNANK ALEGTEFADL DATA SEQUENCE PVEQLIQQLD RVPADKKGAL RNNAGGHANH SMFWQIMGQX XXXXXANQPS DATA SEQUENCE GELLDAINSA FGSFDAFKQK FEDAAKTRFG SGWAWLVVKD GKLDVVSTAN DATA SEQUENCE QDNPLMGEAI AGVSGTPILG VDVWEHAYYL NYQNRRPDYL AAFWNVVNWD DATA SEQUENCE EVSKRYAAAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 1 A CB 0.000 18.818 19.000 -0.303 0.000 0.831 2 Y N 2.481 122.782 120.300 0.003 0.000 2.379 2 Y HA 0.496 5.043 4.550 -0.004 0.000 0.337 2 Y C 1.246 177.106 175.900 -0.065 0.000 1.238 2 Y CA 0.254 58.339 58.100 -0.026 0.000 1.405 2 Y CB 0.307 38.654 38.460 -0.188 0.000 1.310 2 Y HN 0.668 nan 8.280 nan 0.000 0.569 3 T N -0.221 114.421 114.554 0.146 0.000 2.916 3 T HA 0.536 4.884 4.350 -0.003 0.000 0.292 3 T C -0.959 173.757 174.700 0.026 0.000 1.055 3 T CA -1.093 61.038 62.100 0.052 0.000 1.009 3 T CB 1.639 70.546 68.868 0.065 0.000 1.118 3 T HN 0.429 nan 8.240 nan 0.000 0.497 4 L N 3.769 124.963 121.223 -0.049 0.000 2.418 4 L HA 0.407 4.745 4.340 -0.003 0.000 0.274 4 L C -2.073 174.825 176.870 0.046 0.000 1.135 4 L CA -1.428 53.346 54.840 -0.109 0.000 0.870 4 L CB -0.052 41.866 42.059 -0.234 0.000 1.154 4 L HN 0.515 nan 8.230 nan 0.000 0.462 5 P HA 0.088 nan 4.420 nan 0.000 0.271 5 P C -1.225 176.195 177.300 0.200 0.000 1.218 5 P CA -0.425 62.801 63.100 0.209 0.000 0.780 5 P CB 0.518 32.404 31.700 0.309 0.000 0.901 6 Q N 1.154 120.997 119.800 0.072 0.000 2.352 6 Q HA 0.229 4.567 4.340 -0.003 0.000 0.260 6 Q C 0.051 175.920 176.000 -0.218 0.000 0.976 6 Q CA -0.613 55.162 55.803 -0.047 0.000 0.881 6 Q CB 0.084 28.782 28.738 -0.066 0.000 1.235 6 Q HN 0.354 nan 8.270 nan 0.000 0.419 7 L N 4.203 125.123 121.223 -0.505 0.000 2.439 7 L HA 0.119 4.457 4.340 -0.003 0.000 0.269 7 L C -1.303 175.186 176.870 -0.635 0.000 1.179 7 L CA -1.142 53.252 54.840 -0.743 0.000 0.828 7 L CB -0.007 41.427 42.059 -1.040 0.000 1.106 7 L HN 0.524 nan 8.230 nan 0.000 0.467 8 P HA 0.047 nan 4.420 nan 0.000 0.245 8 P C -1.551 175.528 177.300 -0.367 0.000 1.212 8 P CA 0.592 63.419 63.100 -0.454 0.000 0.774 8 P CB -0.027 31.522 31.700 -0.252 0.000 0.999 9 Y N -3.882 116.333 120.300 -0.143 0.000 2.713 9 Y HA 0.714 5.262 4.550 -0.003 0.000 0.335 9 Y C -0.486 175.283 175.900 -0.218 0.000 1.222 9 Y CA -2.838 55.184 58.100 -0.131 0.000 1.061 9 Y CB 0.038 38.453 38.460 -0.076 0.000 1.314 9 Y HN -0.187 nan 8.280 nan 0.000 0.453 10 A N 0.233 123.095 122.820 0.071 0.000 2.366 10 A HA 0.343 4.662 4.320 -0.003 0.000 0.249 10 A C -0.077 177.517 177.584 0.016 0.000 1.084 10 A CA -0.293 51.705 52.037 -0.065 0.000 0.794 10 A CB -0.237 18.759 19.000 -0.007 0.000 1.034 10 A HN 0.813 nan 8.150 nan 0.000 0.491 11 Y N 0.357 120.693 120.300 0.061 0.000 2.333 11 Y HA -0.161 4.389 4.550 -0.001 0.000 0.290 11 Y C 1.817 177.765 175.900 0.079 0.000 1.144 11 Y CA 1.979 60.118 58.100 0.065 0.000 1.228 11 Y CB -0.193 38.289 38.460 0.035 0.000 0.985 11 Y HN 0.770 nan 8.280 nan 0.000 0.542 12 D N -1.315 119.199 120.400 0.191 0.000 2.340 12 D HA 0.146 4.784 4.640 -0.003 0.000 0.217 12 D C 1.683 178.027 176.300 0.073 0.000 1.081 12 D CA 0.622 54.694 54.000 0.121 0.000 0.842 12 D CB -0.454 40.401 40.800 0.091 0.000 0.934 12 D HN 0.159 nan 8.370 nan 0.000 0.511 13 A N 0.412 123.271 122.820 0.064 0.000 2.121 13 A HA 0.049 4.367 4.320 -0.003 0.000 0.218 13 A C 1.981 179.535 177.584 -0.051 0.000 1.154 13 A CA 0.582 52.616 52.037 -0.004 0.000 0.679 13 A CB -0.468 18.523 19.000 -0.015 0.000 0.795 13 A HN 0.359 nan 8.150 nan 0.000 0.458 14 L N -0.210 120.997 121.223 -0.027 0.000 2.667 14 L HA 0.141 4.479 4.340 -0.003 0.000 0.232 14 L C 0.022 176.940 176.870 0.080 0.000 1.138 14 L CA -0.384 54.464 54.840 0.014 0.000 0.921 14 L CB -0.143 41.917 42.059 0.003 0.000 1.180 14 L HN 0.247 nan 8.230 nan 0.000 0.487 15 E N 2.278 122.494 120.200 0.026 0.000 2.415 15 E HA 0.014 4.362 4.350 -0.003 0.000 0.262 15 E C -1.479 175.009 176.600 -0.186 0.000 1.038 15 E CA -0.898 55.479 56.400 -0.039 0.000 0.921 15 E CB 0.756 30.447 29.700 -0.016 0.000 0.950 15 E HN 0.037 nan 8.360 nan 0.000 0.438 16 P HA 0.045 nan 4.420 nan 0.000 0.262 16 P C 0.563 177.763 177.300 -0.166 0.000 1.304 16 P CA 0.430 63.395 63.100 -0.226 0.000 0.859 16 P CB 0.253 31.835 31.700 -0.197 0.000 1.310 17 H N 0.462 119.615 119.070 0.140 0.000 2.326 17 H HA 0.124 4.678 4.556 -0.003 0.000 0.301 17 H C 1.002 176.535 175.328 0.342 0.000 1.081 17 H CA 0.886 57.072 56.048 0.230 0.000 1.334 17 H CB 0.053 29.905 29.762 0.149 0.000 1.385 17 H HN 0.216 nan 8.280 nan 0.000 0.504 18 I N 3.035 123.818 120.570 0.356 0.000 2.466 18 I HA 0.060 4.228 4.170 -0.003 0.000 0.289 18 I C -0.343 175.905 176.117 0.218 0.000 1.026 18 I CA -1.006 60.511 61.300 0.361 0.000 1.078 18 I CB 2.349 40.597 38.000 0.413 0.000 1.249 18 I HN 0.084 nan 8.210 nan 0.000 0.429 19 D N 5.686 126.190 120.400 0.173 0.000 2.341 19 D HA 0.130 4.768 4.640 -0.003 0.000 0.245 19 D C 0.924 177.301 176.300 0.128 0.000 1.106 19 D CA -0.410 53.650 54.000 0.100 0.000 0.905 19 D CB 1.996 42.823 40.800 0.044 0.000 1.202 19 D HN 0.602 nan 8.370 nan 0.000 0.426 20 A N 2.720 125.601 122.820 0.101 0.000 1.940 20 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 20 A C 2.251 179.877 177.584 0.070 0.000 1.176 20 A CA 1.660 53.767 52.037 0.116 0.000 0.631 20 A CB -0.597 18.463 19.000 0.101 0.000 0.814 20 A HN 0.729 nan 8.150 nan 0.000 0.446 21 R N -0.985 119.542 120.500 0.045 0.000 2.075 21 R HA -0.105 4.234 4.340 -0.003 0.000 0.232 21 R C 2.168 178.489 176.300 0.035 0.000 1.126 21 R CA 1.934 58.041 56.100 0.011 0.000 0.963 21 R CB -0.579 29.727 30.300 0.011 0.000 0.858 21 R HN 0.471 nan 8.270 nan 0.000 0.435 22 T N 1.399 116.009 114.554 0.094 0.000 2.684 22 T HA -0.155 4.193 4.350 -0.003 0.000 0.267 22 T C 1.838 176.687 174.700 0.249 0.000 1.036 22 T CA 1.523 63.721 62.100 0.163 0.000 1.148 22 T CB -0.082 68.899 68.868 0.190 0.000 0.863 22 T HN 0.159 nan 8.240 nan 0.000 0.436 23 M N 1.016 120.767 119.600 0.252 0.000 2.106 23 M HA -0.110 4.368 4.480 -0.003 0.000 0.259 23 M C 2.291 178.635 176.300 0.073 0.000 1.068 23 M CA 1.537 57.017 55.300 0.300 0.000 1.100 23 M CB -1.107 31.701 32.600 0.347 0.000 1.351 23 M HN 0.396 nan 8.290 nan 0.000 0.404 24 E N 0.473 120.525 120.200 -0.246 0.000 2.047 24 E HA -0.144 4.205 4.350 -0.003 0.000 0.191 24 E C 2.033 178.506 176.600 -0.212 0.000 0.987 24 E CA 1.075 57.077 56.400 -0.664 0.000 0.799 24 E CB 0.007 29.311 29.700 -0.660 0.000 0.752 24 E HN 0.480 nan 8.360 nan 0.000 0.449 25 I N 0.070 120.611 120.570 -0.047 0.000 2.252 25 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 25 I C 2.551 178.779 176.117 0.184 0.000 1.102 25 I CA 1.352 62.660 61.300 0.013 0.000 1.385 25 I CB -0.466 37.549 38.000 0.025 0.000 1.064 25 I HN 0.293 nan 8.210 nan 0.000 0.414 26 H N -0.368 118.849 119.070 0.246 0.000 2.387 26 H HA -0.250 4.304 4.556 -0.004 0.000 0.299 26 H C 2.403 178.043 175.328 0.521 0.000 1.099 26 H CA 1.767 58.094 56.048 0.464 0.000 1.315 26 H CB 0.136 30.288 29.762 0.649 0.000 1.380 26 H HN 0.406 nan 8.280 nan 0.000 0.513 27 H N -0.546 118.702 119.070 0.297 0.000 2.306 27 H HA -0.079 4.476 4.556 -0.002 0.000 0.307 27 H C 2.194 177.595 175.328 0.121 0.000 1.061 27 H CA 1.728 57.875 56.048 0.164 0.000 1.359 27 H CB 0.152 29.840 29.762 -0.123 0.000 1.407 27 H HN 0.472 nan 8.280 nan 0.000 0.517 28 T N -1.924 112.588 114.554 -0.071 0.000 3.088 28 T HA 0.071 4.419 4.350 -0.003 0.000 0.259 28 T C 1.611 176.216 174.700 -0.157 0.000 1.122 28 T CA 0.552 62.544 62.100 -0.180 0.000 1.095 28 T CB 0.281 69.080 68.868 -0.114 0.000 0.930 28 T HN 0.068 nan 8.240 nan 0.000 0.508 29 K N -0.230 120.087 120.400 -0.138 0.000 2.324 29 K HA 0.332 4.651 4.320 -0.003 0.000 0.222 29 K C 2.343 178.764 176.600 -0.297 0.000 1.107 29 K CA 0.321 56.461 56.287 -0.245 0.000 0.873 29 K CB -0.321 31.971 32.500 -0.345 0.000 1.270 29 K HN 0.224 nan 8.250 nan 0.000 0.456 30 H N -0.347 118.624 119.070 -0.166 0.000 2.276 30 H HA -0.099 4.455 4.556 -0.003 0.000 0.301 30 H C 2.092 177.194 175.328 -0.376 0.000 1.073 30 H CA 2.002 57.840 56.048 -0.351 0.000 1.311 30 H CB -0.317 29.225 29.762 -0.367 0.000 1.379 30 H HN 0.385 nan 8.280 nan 0.000 0.494 31 H N 0.443 119.478 119.070 -0.058 0.000 2.353 31 H HA -0.168 4.385 4.556 -0.004 0.000 0.300 31 H C 2.490 177.812 175.328 -0.010 0.000 1.090 31 H CA 1.223 57.296 56.048 0.042 0.000 1.327 31 H CB 0.412 30.382 29.762 0.346 0.000 1.383 31 H HN 0.176 nan 8.280 nan 0.000 0.508 32 Q N 0.271 120.037 119.800 -0.056 0.000 2.152 32 Q HA -0.132 4.206 4.340 -0.003 0.000 0.206 32 Q C 2.170 178.101 176.000 -0.116 0.000 0.985 32 Q CA 2.411 58.128 55.803 -0.144 0.000 0.863 32 Q CB -0.352 28.281 28.738 -0.175 0.000 0.904 32 Q HN 0.390 nan 8.270 nan 0.000 0.422 33 T N -0.231 114.204 114.554 -0.198 0.000 2.777 33 T HA -0.129 4.219 4.350 -0.003 0.000 0.266 33 T C 1.097 175.717 174.700 -0.133 0.000 1.040 33 T CA 1.435 63.401 62.100 -0.224 0.000 1.141 33 T CB -0.400 68.263 68.868 -0.342 0.000 0.868 33 T HN 0.343 nan 8.240 nan 0.000 0.444 34 Y N 1.132 121.471 120.300 0.065 0.000 2.181 34 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 34 Y C 2.587 178.548 175.900 0.102 0.000 1.146 34 Y CA -0.224 57.940 58.100 0.107 0.000 1.164 34 Y CB -1.322 37.231 38.460 0.154 0.000 0.982 34 Y HN 0.005 nan 8.280 nan 0.000 0.515 35 V N 0.322 120.350 119.914 0.190 0.000 2.255 35 V HA -0.299 3.819 4.120 -0.003 0.000 0.247 35 V C 1.967 178.089 176.094 0.047 0.000 1.051 35 V CA 2.242 64.552 62.300 0.016 0.000 1.018 35 V CB -0.620 31.121 31.823 -0.137 0.000 0.641 35 V HN 0.309 nan 8.190 nan 0.000 0.445 36 D N 0.176 120.584 120.400 0.013 0.000 2.123 36 D HA -0.136 4.502 4.640 -0.003 0.000 0.196 36 D C 2.050 178.367 176.300 0.027 0.000 0.992 36 D CA 1.263 55.263 54.000 0.000 0.000 0.833 36 D CB -0.420 40.364 40.800 -0.028 0.000 0.954 36 D HN 0.384 nan 8.370 nan 0.000 0.455 37 N N 0.278 119.014 118.700 0.060 0.000 2.270 37 N HA -0.013 4.725 4.740 -0.003 0.000 0.181 37 N C 1.643 177.211 175.510 0.097 0.000 1.016 37 N CA 0.960 54.057 53.050 0.078 0.000 0.870 37 N CB -0.248 38.303 38.487 0.108 0.000 0.979 37 N HN 0.111 nan 8.380 nan 0.000 0.431 38 A N 1.283 124.189 122.820 0.143 0.000 1.873 38 A HA -0.107 4.212 4.320 -0.003 0.000 0.215 38 A C 2.035 179.643 177.584 0.039 0.000 1.186 38 A CA 1.423 53.557 52.037 0.161 0.000 0.616 38 A CB -0.871 18.337 19.000 0.347 0.000 0.823 38 A HN 0.373 nan 8.150 nan 0.000 0.442 39 N N -0.605 118.094 118.700 -0.003 0.000 2.061 39 N HA -0.235 4.503 4.740 -0.003 0.000 0.193 39 N C 1.850 177.332 175.510 -0.046 0.000 1.030 39 N CA 1.682 54.680 53.050 -0.086 0.000 0.856 39 N CB -0.155 38.292 38.487 -0.066 0.000 1.023 39 N HN 0.490 nan 8.380 nan 0.000 0.424 40 K N 1.154 121.548 120.400 -0.010 0.000 2.032 40 K HA -0.092 4.226 4.320 -0.003 0.000 0.209 40 K C 1.865 178.468 176.600 0.005 0.000 1.048 40 K CA 1.444 57.731 56.287 -0.001 0.000 0.927 40 K CB -0.231 32.276 32.500 0.011 0.000 0.712 40 K HN 0.170 nan 8.250 nan 0.000 0.441 41 A N 0.039 122.870 122.820 0.017 0.000 2.015 41 A HA -0.034 4.284 4.320 -0.003 0.000 0.219 41 A C 1.941 179.535 177.584 0.017 0.000 1.163 41 A CA 1.177 53.227 52.037 0.023 0.000 0.646 41 A CB -0.370 18.653 19.000 0.038 0.000 0.806 41 A HN 0.331 nan 8.150 nan 0.000 0.448 42 L N -0.391 120.827 121.223 -0.009 0.000 2.567 42 L HA 0.088 4.426 4.340 -0.003 0.000 0.225 42 L C 0.312 177.180 176.870 -0.004 0.000 1.119 42 L CA -0.228 54.607 54.840 -0.008 0.000 0.871 42 L CB -0.079 41.923 42.059 -0.095 0.000 1.036 42 L HN 0.348 nan 8.230 nan 0.000 0.459 43 E N 0.875 121.067 120.200 -0.013 0.000 2.558 43 E HA 0.008 4.356 4.350 -0.003 0.000 0.255 43 E C 1.031 177.631 176.600 0.002 0.000 0.968 43 E CA 0.690 57.082 56.400 -0.014 0.000 0.939 43 E CB 0.249 29.943 29.700 -0.010 0.000 0.921 43 E HN 0.356 nan 8.360 nan 0.000 0.477 44 G N 3.261 112.057 108.800 -0.006 0.000 2.225 44 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.267 44 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.267 44 G C 0.305 175.208 174.900 0.005 0.000 1.024 44 G CA 0.791 45.889 45.100 -0.004 0.000 0.784 44 G HN 0.631 nan 8.290 nan 0.000 0.507 45 T N -3.528 111.036 114.554 0.017 0.000 2.942 45 T HA 0.657 5.005 4.350 -0.003 0.000 0.289 45 T C 1.192 175.862 174.700 -0.049 0.000 1.044 45 T CA 0.187 62.305 62.100 0.029 0.000 1.023 45 T CB 1.713 70.683 68.868 0.171 0.000 1.123 45 T HN 0.461 nan 8.240 nan 0.000 0.512 46 E N 0.067 120.149 120.200 -0.197 0.000 2.478 46 E HA 0.015 4.364 4.350 -0.003 0.000 0.198 46 E C 0.523 176.910 176.600 -0.353 0.000 1.046 46 E CA 0.658 56.865 56.400 -0.321 0.000 0.870 46 E CB -0.509 28.910 29.700 -0.469 0.000 0.818 46 E HN 0.635 nan 8.360 nan 0.000 0.527 47 F N 1.032 120.978 119.950 -0.006 0.000 2.754 47 F HA 0.346 4.871 4.527 -0.003 0.000 0.297 47 F C 2.328 178.118 175.800 -0.018 0.000 1.122 47 F CA 0.249 58.250 58.000 0.002 0.000 1.400 47 F CB 0.025 39.031 39.000 0.011 0.000 1.117 47 F HN 0.103 nan 8.300 nan 0.000 0.587 48 A N -0.466 122.407 122.820 0.087 0.000 2.125 48 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 48 A C 1.651 179.212 177.584 -0.038 0.000 1.156 48 A CA 1.848 53.868 52.037 -0.027 0.000 0.671 48 A CB -0.464 18.507 19.000 -0.048 0.000 0.794 48 A HN 0.235 nan 8.150 nan 0.000 0.459 49 D N -1.065 119.350 120.400 0.025 0.000 2.407 49 D HA 0.207 4.845 4.640 -0.003 0.000 0.208 49 D C 0.229 176.590 176.300 0.101 0.000 1.083 49 D CA -0.062 53.966 54.000 0.046 0.000 0.844 49 D CB 0.186 41.000 40.800 0.022 0.000 0.967 49 D HN 0.340 nan 8.370 nan 0.000 0.506 50 L N 2.372 123.679 121.223 0.140 0.000 2.426 50 L HA 0.172 4.510 4.340 -0.003 0.000 0.271 50 L C -1.970 175.040 176.870 0.233 0.000 1.169 50 L CA -1.452 53.490 54.840 0.170 0.000 0.836 50 L CB 0.165 42.344 42.059 0.200 0.000 1.112 50 L HN -0.290 nan 8.230 nan 0.000 0.465 51 P HA -0.083 nan 4.420 nan 0.000 0.266 51 P C 0.722 178.112 177.300 0.150 0.000 1.195 51 P CA 0.007 63.202 63.100 0.158 0.000 0.768 51 P CB 0.757 32.507 31.700 0.083 0.000 0.838 52 V N 3.186 123.142 119.914 0.069 0.000 2.392 52 V HA -0.251 3.868 4.120 -0.003 0.000 0.249 52 V C 1.810 177.882 176.094 -0.036 0.000 1.059 52 V CA 1.975 64.257 62.300 -0.031 0.000 1.051 52 V CB -0.760 30.843 31.823 -0.366 0.000 0.658 52 V HN 0.555 nan 8.190 nan 0.000 0.455 53 E N -0.754 119.410 120.200 -0.061 0.000 2.204 53 E HA -0.275 4.074 4.350 -0.003 0.000 0.194 53 E C 2.081 178.662 176.600 -0.032 0.000 0.989 53 E CA 1.302 57.660 56.400 -0.071 0.000 0.824 53 E CB 0.004 29.657 29.700 -0.078 0.000 0.756 53 E HN 0.775 nan 8.360 nan 0.000 0.477 54 Q N 0.896 120.703 119.800 0.012 0.000 2.049 54 Q HA -0.149 4.189 4.340 -0.003 0.000 0.198 54 Q C 2.262 178.292 176.000 0.050 0.000 0.971 54 Q CA 0.739 56.563 55.803 0.034 0.000 0.833 54 Q CB -0.038 28.736 28.738 0.061 0.000 0.896 54 Q HN 0.195 nan 8.270 nan 0.000 0.434 55 L N 1.323 122.596 121.223 0.083 0.000 2.042 55 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 55 L C 2.138 179.013 176.870 0.007 0.000 1.076 55 L CA 1.878 56.767 54.840 0.082 0.000 0.749 55 L CB -0.556 41.596 42.059 0.155 0.000 0.893 55 L HN 0.585 nan 8.230 nan 0.000 0.432 56 I N -3.390 117.174 120.570 -0.010 0.000 3.001 56 I HA -0.155 4.013 4.170 -0.003 0.000 0.268 56 I C 1.751 177.834 176.117 -0.058 0.000 1.267 56 I CA 0.890 62.161 61.300 -0.047 0.000 1.472 56 I CB -0.630 37.324 38.000 -0.077 0.000 1.089 56 I HN 0.360 nan 8.210 nan 0.000 0.468 57 Q N 0.966 120.741 119.800 -0.041 0.000 2.425 57 Q HA 0.066 4.404 4.340 -0.003 0.000 0.204 57 Q C 0.781 176.768 176.000 -0.023 0.000 0.933 57 Q CA 0.477 56.258 55.803 -0.037 0.000 0.939 57 Q CB 0.244 28.965 28.738 -0.028 0.000 1.044 57 Q HN 0.690 nan 8.270 nan 0.000 0.513 58 Q N -0.220 119.566 119.800 -0.024 0.000 2.115 58 Q HA 0.199 4.537 4.340 -0.003 0.000 0.249 58 Q C 0.877 176.829 176.000 -0.079 0.000 0.830 58 Q CA -0.142 55.650 55.803 -0.019 0.000 1.104 58 Q CB 0.706 29.468 28.738 0.040 0.000 1.207 58 Q HN 0.281 nan 8.270 nan 0.000 0.464 59 L N 0.432 121.605 121.223 -0.084 0.000 2.450 59 L HA -0.159 4.179 4.340 -0.003 0.000 0.224 59 L C 1.187 178.001 176.870 -0.094 0.000 1.149 59 L CA 0.842 55.614 54.840 -0.113 0.000 0.816 59 L CB -0.033 41.980 42.059 -0.077 0.000 0.932 59 L HN 0.276 nan 8.230 nan 0.000 0.449 60 D N -0.046 120.320 120.400 -0.056 0.000 2.317 60 D HA -0.067 4.571 4.640 -0.003 0.000 0.211 60 D C 2.073 178.363 176.300 -0.016 0.000 0.966 60 D CA 0.720 54.703 54.000 -0.029 0.000 0.876 60 D CB 0.161 40.954 40.800 -0.011 0.000 0.927 60 D HN 0.361 nan 8.370 nan 0.000 0.519 61 R N 0.540 121.026 120.500 -0.023 0.000 2.254 61 R HA 0.077 4.415 4.340 -0.003 0.000 0.195 61 R C 1.040 177.371 176.300 0.052 0.000 0.957 61 R CA -0.032 56.104 56.100 0.059 0.000 1.024 61 R CB 0.595 30.989 30.300 0.156 0.000 0.952 61 R HN 0.064 nan 8.270 nan 0.000 0.484 62 V N 0.387 120.176 119.914 -0.208 0.000 3.003 62 V HA 0.290 4.408 4.120 -0.003 0.000 0.305 62 V C -2.315 173.751 176.094 -0.047 0.000 1.078 62 V CA -2.275 59.827 62.300 -0.332 0.000 1.083 62 V CB 0.366 31.834 31.823 -0.591 0.000 1.039 62 V HN -0.083 nan 8.190 nan 0.000 0.481 63 P HA 0.174 nan 4.420 nan 0.000 0.265 63 P C 0.729 178.034 177.300 0.010 0.000 1.187 63 P CA 0.701 63.830 63.100 0.049 0.000 0.766 63 P CB 0.648 32.391 31.700 0.072 0.000 0.820 64 A N 3.798 126.627 122.820 0.015 0.000 1.948 64 A HA -0.223 4.095 4.320 -0.003 0.000 0.220 64 A C 1.696 179.283 177.584 0.006 0.000 1.177 64 A CA 2.026 54.066 52.037 0.007 0.000 0.636 64 A CB -1.031 17.976 19.000 0.012 0.000 0.815 64 A HN 0.703 nan 8.150 nan 0.000 0.449 65 D N -1.447 118.961 120.400 0.013 0.000 2.347 65 D HA -0.085 4.554 4.640 -0.003 0.000 0.215 65 D C 1.083 177.391 176.300 0.013 0.000 0.976 65 D CA 0.705 54.714 54.000 0.015 0.000 0.884 65 D CB -0.117 40.694 40.800 0.020 0.000 0.915 65 D HN 0.254 nan 8.370 nan 0.000 0.526 66 K N 0.615 121.018 120.400 0.004 0.000 2.353 66 K HA 0.072 4.390 4.320 -0.003 0.000 0.195 66 K C 1.844 178.434 176.600 -0.018 0.000 1.031 66 K CA -0.115 56.170 56.287 -0.002 0.000 1.079 66 K CB 0.569 33.065 32.500 -0.007 0.000 0.857 66 K HN 0.180 nan 8.250 nan 0.000 0.535 67 K N 0.948 121.334 120.400 -0.024 0.000 2.063 67 K HA -0.122 4.196 4.320 -0.003 0.000 0.208 67 K C 1.908 178.503 176.600 -0.007 0.000 1.048 67 K CA 1.749 58.016 56.287 -0.033 0.000 0.928 67 K CB -0.194 32.290 32.500 -0.028 0.000 0.713 67 K HN 0.151 nan 8.250 nan 0.000 0.442 68 G N 0.287 109.094 108.800 0.012 0.000 2.404 68 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.215 68 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.215 68 G C 1.584 176.513 174.900 0.047 0.000 1.174 68 G CA 0.861 45.980 45.100 0.031 0.000 0.780 68 G HN 0.440 nan 8.290 nan 0.000 0.537 69 A N 0.500 123.348 122.820 0.047 0.000 1.902 69 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 69 A C 2.447 180.075 177.584 0.072 0.000 1.181 69 A CA 1.308 53.385 52.037 0.067 0.000 0.623 69 A CB -0.396 18.639 19.000 0.058 0.000 0.818 69 A HN 0.355 nan 8.150 nan 0.000 0.443 70 L N -1.265 119.985 121.223 0.044 0.000 2.072 70 L HA -0.129 4.210 4.340 -0.003 0.000 0.205 70 L C 2.765 179.659 176.870 0.041 0.000 1.079 70 L CA 1.500 56.368 54.840 0.046 0.000 0.752 70 L CB -0.504 41.552 42.059 -0.004 0.000 0.906 70 L HN 0.477 nan 8.230 nan 0.000 0.436 71 R N 0.536 121.049 120.500 0.022 0.000 2.096 71 R HA -0.200 4.138 4.340 -0.003 0.000 0.240 71 R C 2.075 178.395 176.300 0.034 0.000 1.139 71 R CA 2.088 58.198 56.100 0.017 0.000 0.952 71 R CB -0.117 30.194 30.300 0.019 0.000 0.854 71 R HN 0.381 nan 8.270 nan 0.000 0.436 72 N N 0.312 119.052 118.700 0.068 0.000 2.135 72 N HA -0.090 4.649 4.740 -0.003 0.000 0.186 72 N C 1.291 176.836 175.510 0.059 0.000 1.027 72 N CA 1.288 54.394 53.050 0.093 0.000 0.849 72 N CB -0.353 38.226 38.487 0.154 0.000 1.002 72 N HN 0.355 nan 8.380 nan 0.000 0.425 73 N N 0.637 119.408 118.700 0.119 0.000 2.278 73 N HA 0.071 4.809 4.740 -0.003 0.000 0.181 73 N C 1.621 177.235 175.510 0.172 0.000 1.023 73 N CA 0.752 53.916 53.050 0.190 0.000 0.862 73 N CB -0.078 38.557 38.487 0.247 0.000 1.003 73 N HN 0.131 nan 8.380 nan 0.000 0.431 74 A N 1.242 124.160 122.820 0.164 0.000 1.930 74 A HA 0.040 4.359 4.320 -0.003 0.000 0.217 74 A C 2.326 179.928 177.584 0.030 0.000 1.175 74 A CA 1.793 53.934 52.037 0.174 0.000 0.627 74 A CB -1.157 17.965 19.000 0.203 0.000 0.815 74 A HN 0.337 nan 8.150 nan 0.000 0.443 75 G N -0.219 108.565 108.800 -0.028 0.000 2.491 75 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.218 75 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.218 75 G C 1.575 176.353 174.900 -0.204 0.000 1.180 75 G CA 1.350 46.379 45.100 -0.118 0.000 0.774 75 G HN 0.716 nan 8.290 nan 0.000 0.562 76 G N -0.164 108.466 108.800 -0.284 0.000 2.418 76 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.217 76 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.217 76 G C 1.627 176.473 174.900 -0.090 0.000 1.158 76 G CA 1.484 46.273 45.100 -0.519 0.000 0.771 76 G HN 0.577 nan 8.290 nan 0.000 0.545 77 H N 1.346 120.392 119.070 -0.040 0.000 2.321 77 H HA 0.130 4.685 4.556 -0.002 0.000 0.300 77 H C 2.666 177.963 175.328 -0.052 0.000 1.087 77 H CA 1.846 57.955 56.048 0.102 0.000 1.319 77 H CB -0.522 29.287 29.762 0.077 0.000 1.379 77 H HN 0.259 nan 8.280 nan 0.000 0.501 78 A N 0.707 123.364 122.820 -0.272 0.000 1.883 78 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 78 A C 2.307 179.677 177.584 -0.356 0.000 1.186 78 A CA 1.873 53.699 52.037 -0.352 0.000 0.624 78 A CB -0.534 18.301 19.000 -0.275 0.000 0.822 78 A HN 0.556 nan 8.150 nan 0.000 0.444 79 N N -0.491 117.946 118.700 -0.438 0.000 2.084 79 N HA -0.129 4.609 4.740 -0.003 0.000 0.190 79 N C 1.549 176.620 175.510 -0.731 0.000 1.030 79 N CA 1.886 54.490 53.050 -0.743 0.000 0.849 79 N CB -0.727 37.003 38.487 -1.262 0.000 1.012 79 N HN 0.728 nan 8.380 nan 0.000 0.423 80 H N -0.058 118.673 119.070 -0.564 0.000 2.389 80 H HA 0.147 4.702 4.556 -0.002 0.000 0.299 80 H C 2.142 177.012 175.328 -0.763 0.000 1.081 80 H CA 1.343 56.944 56.048 -0.744 0.000 1.345 80 H CB -0.122 29.058 29.762 -0.970 0.000 1.393 80 H HN 0.103 nan 8.280 nan 0.000 0.520 81 S N 0.230 115.762 115.700 -0.280 0.000 2.370 81 S HA -0.220 4.248 4.470 -0.003 0.000 0.226 81 S C 2.148 176.735 174.600 -0.022 0.000 1.033 81 S CA 1.468 59.679 58.200 0.018 0.000 1.011 81 S CB -0.228 62.928 63.200 -0.074 0.000 0.852 81 S HN 0.425 nan 8.310 nan 0.000 0.457 82 M N 0.078 119.622 119.600 -0.093 0.000 2.132 82 M HA -0.084 4.394 4.480 -0.003 0.000 0.263 82 M C 1.902 178.259 176.300 0.096 0.000 1.065 82 M CA 1.465 56.771 55.300 0.011 0.000 1.122 82 M CB -0.239 32.371 32.600 0.016 0.000 1.365 82 M HN 0.300 nan 8.290 nan 0.000 0.411 83 F N 0.484 120.322 119.950 -0.187 0.000 2.091 83 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 83 F C 1.438 177.262 175.800 0.041 0.000 1.103 83 F CA 1.871 59.801 58.000 -0.117 0.000 1.228 83 F CB -0.977 37.830 39.000 -0.323 0.000 0.984 83 F HN 0.286 nan 8.300 nan 0.000 0.477 84 W N 0.303 121.727 121.300 0.207 0.000 2.363 84 W HA -0.191 4.466 4.660 -0.006 0.000 0.296 84 W C 2.405 178.984 176.519 0.099 0.000 1.212 84 W CA 0.851 58.259 57.345 0.105 0.000 1.260 84 W CB -0.779 28.728 29.460 0.080 0.000 1.131 84 W HN 0.069 nan 8.180 nan 0.000 0.530 85 Q N 0.133 120.096 119.800 0.271 0.000 2.311 85 Q HA -0.103 4.235 4.340 -0.003 0.000 0.203 85 Q C 1.809 177.887 176.000 0.130 0.000 0.954 85 Q CA 1.076 56.988 55.803 0.182 0.000 0.885 85 Q CB -0.297 28.521 28.738 0.133 0.000 0.963 85 Q HN 0.491 nan 8.270 nan 0.000 0.471 86 I N -3.235 117.392 120.570 0.095 0.000 3.812 86 I HA 0.168 4.336 4.170 -0.003 0.000 0.320 86 I C 0.342 176.401 176.117 -0.095 0.000 1.276 86 I CA 0.388 61.694 61.300 0.010 0.000 1.164 86 I CB -0.073 37.953 38.000 0.042 0.000 1.009 86 I HN -0.095 nan 8.210 nan 0.000 0.431 87 M N 0.591 120.168 119.600 -0.038 0.000 2.644 87 M HA 0.804 5.282 4.480 -0.003 0.000 0.316 87 M C 0.151 176.399 176.300 -0.086 0.000 1.200 87 M CA -0.511 54.698 55.300 -0.150 0.000 0.944 87 M CB 2.177 34.664 32.600 -0.188 0.000 1.691 87 M HN 0.202 nan 8.290 nan 0.000 0.471 88 G N 0.704 109.360 108.800 -0.241 0.000 2.646 88 G HA2 0.552 4.510 3.960 -0.003 0.000 0.291 88 G HA3 0.552 4.510 3.960 -0.003 0.000 0.291 88 G C -2.069 172.686 174.900 -0.242 0.000 1.445 88 G CA -0.672 44.297 45.100 -0.218 0.000 0.814 88 G HN 0.727 nan 8.290 nan 0.000 0.495 97 N N 1.300 120.037 118.700 0.063 0.000 2.420 97 N HA 0.460 5.199 4.740 -0.003 0.000 0.262 97 N C -0.195 175.337 175.510 0.036 0.000 1.144 97 N CA 0.735 53.845 53.050 0.101 0.000 0.952 97 N CB 0.082 38.678 38.487 0.182 0.000 1.081 97 N HN 0.729 nan 8.380 nan 0.000 0.480 98 Q N 2.599 122.239 119.800 -0.266 0.000 2.534 98 Q HA 0.626 4.964 4.340 -0.003 0.000 0.290 98 Q C -3.037 172.263 176.000 -1.168 0.000 0.991 98 Q CA -1.700 53.499 55.803 -1.007 0.000 0.783 98 Q CB 2.044 30.131 28.738 -1.086 0.000 1.470 98 Q HN 0.249 nan 8.270 nan 0.000 0.406 99 P HA 0.175 nan 4.420 nan 0.000 0.275 99 P C -0.737 176.200 177.300 -0.605 0.000 1.266 99 P CA -0.138 62.344 63.100 -1.030 0.000 0.793 99 P CB 1.190 32.207 31.700 -1.138 0.000 1.074 100 S N -2.753 112.739 115.700 -0.347 0.000 2.732 100 S HA 0.739 5.208 4.470 -0.003 0.000 0.293 100 S C 0.468 174.970 174.600 -0.163 0.000 1.159 100 S CA -0.045 58.015 58.200 -0.233 0.000 0.847 100 S CB 0.862 63.970 63.200 -0.155 0.000 1.169 100 S HN 0.887 nan 8.310 nan 0.000 0.501 101 G N 1.820 110.551 108.800 -0.115 0.000 2.582 101 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.288 101 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.288 101 G C 0.676 175.536 174.900 -0.068 0.000 1.247 101 G CA 1.068 46.126 45.100 -0.069 0.000 0.972 101 G HN 1.430 nan 8.290 nan 0.000 0.557 102 E N -0.192 119.997 120.200 -0.018 0.000 2.150 102 E HA 0.004 4.352 4.350 -0.003 0.000 0.193 102 E C 2.535 179.094 176.600 -0.068 0.000 0.985 102 E CA 1.608 58.016 56.400 0.013 0.000 0.814 102 E CB -0.114 29.651 29.700 0.109 0.000 0.752 102 E HN 0.576 nan 8.360 nan 0.000 0.466 103 L N 0.776 121.915 121.223 -0.140 0.000 2.046 103 L HA -0.071 4.268 4.340 -0.003 0.000 0.208 103 L C 2.249 178.915 176.870 -0.339 0.000 1.077 103 L CA 1.414 56.030 54.840 -0.374 0.000 0.747 103 L CB -0.655 41.248 42.059 -0.261 0.000 0.896 103 L HN 0.318 nan 8.230 nan 0.000 0.432 104 L N -0.335 120.717 121.223 -0.284 0.000 2.046 104 L HA -0.231 4.108 4.340 -0.003 0.000 0.208 104 L C 2.073 178.832 176.870 -0.185 0.000 1.077 104 L CA 2.125 56.792 54.840 -0.288 0.000 0.747 104 L CB -0.955 40.923 42.059 -0.301 0.000 0.896 104 L HN 0.403 nan 8.230 nan 0.000 0.432 105 D N -1.014 119.302 120.400 -0.140 0.000 2.117 105 D HA -0.170 4.468 4.640 -0.003 0.000 0.197 105 D C 2.176 178.424 176.300 -0.087 0.000 0.987 105 D CA 1.333 55.280 54.000 -0.089 0.000 0.829 105 D CB 0.011 40.778 40.800 -0.054 0.000 0.961 105 D HN 0.487 nan 8.370 nan 0.000 0.460 106 A N -0.003 122.737 122.820 -0.132 0.000 1.902 106 A HA -0.129 4.190 4.320 -0.003 0.000 0.217 106 A C 2.224 179.733 177.584 -0.124 0.000 1.181 106 A CA 0.897 52.853 52.037 -0.135 0.000 0.623 106 A CB -0.680 18.158 19.000 -0.270 0.000 0.818 106 A HN 0.289 nan 8.150 nan 0.000 0.443 107 I N 0.049 120.540 120.570 -0.130 0.000 2.179 107 I HA -0.316 3.853 4.170 -0.003 0.000 0.242 107 I C 2.269 178.445 176.117 0.099 0.000 1.088 107 I CA 1.742 63.059 61.300 0.027 0.000 1.357 107 I CB -0.625 37.315 38.000 -0.102 0.000 1.051 107 I HN 0.460 nan 8.210 nan 0.000 0.409 108 N N 0.181 118.890 118.700 0.015 0.000 2.061 108 N HA -0.185 4.553 4.740 -0.003 0.000 0.193 108 N C 1.922 177.433 175.510 0.002 0.000 1.030 108 N CA 1.630 54.696 53.050 0.026 0.000 0.856 108 N CB -0.115 38.366 38.487 -0.010 0.000 1.023 108 N HN 0.205 nan 8.380 nan 0.000 0.424 109 S N 0.352 116.028 115.700 -0.039 0.000 2.368 109 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 109 S C 2.072 176.602 174.600 -0.117 0.000 1.030 109 S CA 1.179 59.343 58.200 -0.060 0.000 0.999 109 S CB -0.202 62.964 63.200 -0.055 0.000 0.844 109 S HN 0.482 nan 8.310 nan 0.000 0.459 110 A N -0.065 122.620 122.820 -0.226 0.000 1.935 110 A HA 0.250 4.568 4.320 -0.003 0.000 0.214 110 A C 1.418 178.643 177.584 -0.598 0.000 1.178 110 A CA 0.832 52.563 52.037 -0.509 0.000 0.640 110 A CB -0.279 18.226 19.000 -0.824 0.000 0.825 110 A HN 0.497 nan 8.150 nan 0.000 0.447 111 F N -2.230 117.756 119.950 0.060 0.000 2.746 111 F HA 0.414 4.939 4.527 -0.003 0.000 0.313 111 F C 1.860 177.693 175.800 0.056 0.000 1.095 111 F CA 0.317 58.371 58.000 0.089 0.000 1.224 111 F CB 0.644 39.747 39.000 0.171 0.000 1.060 111 F HN 0.367 nan 8.300 nan 0.000 0.584 112 G N 0.450 109.345 108.800 0.158 0.000 2.345 112 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.218 112 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.218 112 G C 0.282 175.235 174.900 0.089 0.000 1.058 112 G CA 0.151 45.308 45.100 0.096 0.000 0.632 112 G HN 0.808 nan 8.290 nan 0.000 0.508 113 S N -1.508 114.270 115.700 0.131 0.000 2.595 113 S HA 0.589 5.057 4.470 -0.003 0.000 0.270 113 S C 0.226 174.914 174.600 0.148 0.000 1.145 113 S CA 0.365 58.626 58.200 0.102 0.000 0.825 113 S CB 0.887 64.119 63.200 0.053 0.000 1.107 113 S HN 1.293 nan 8.310 nan 0.000 0.461 114 F N 1.802 121.718 119.950 -0.056 0.000 2.134 114 F HA -0.006 4.519 4.527 -0.003 0.000 0.299 114 F C 1.648 177.389 175.800 -0.099 0.000 1.097 114 F CA 2.184 60.125 58.000 -0.100 0.000 1.264 114 F CB -0.548 38.315 39.000 -0.229 0.000 1.001 114 F HN 0.694 nan 8.300 nan 0.000 0.479 115 D N 0.397 120.673 120.400 -0.206 0.000 2.117 115 D HA -0.154 4.484 4.640 -0.003 0.000 0.197 115 D C 2.399 178.537 176.300 -0.270 0.000 0.987 115 D CA 1.529 55.336 54.000 -0.322 0.000 0.829 115 D CB -0.708 39.999 40.800 -0.154 0.000 0.961 115 D HN 0.376 nan 8.370 nan 0.000 0.460 116 A N 0.325 123.076 122.820 -0.115 0.000 1.930 116 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 116 A C 2.072 179.595 177.584 -0.102 0.000 1.175 116 A CA 0.995 53.000 52.037 -0.053 0.000 0.627 116 A CB -0.929 18.108 19.000 0.062 0.000 0.815 116 A HN 0.290 nan 8.150 nan 0.000 0.443 117 F N 0.957 120.738 119.950 -0.281 0.000 2.134 117 F HA -0.134 4.392 4.527 -0.003 0.000 0.299 117 F C 2.036 177.559 175.800 -0.460 0.000 1.097 117 F CA 2.067 59.735 58.000 -0.555 0.000 1.264 117 F CB -0.267 38.400 39.000 -0.557 0.000 1.001 117 F HN 0.103 nan 8.300 nan 0.000 0.479 118 K N -0.016 119.825 120.400 -0.931 0.000 2.063 118 K HA -0.283 4.035 4.320 -0.003 0.000 0.208 118 K C 2.185 178.545 176.600 -0.399 0.000 1.048 118 K CA 1.903 57.603 56.287 -0.979 0.000 0.928 118 K CB -0.447 31.308 32.500 -1.241 0.000 0.713 118 K HN 0.435 nan 8.250 nan 0.000 0.442 119 Q N 1.458 121.068 119.800 -0.317 0.000 2.084 119 Q HA -0.185 4.154 4.340 -0.003 0.000 0.202 119 Q C 2.002 177.924 176.000 -0.131 0.000 0.978 119 Q CA 1.709 57.417 55.803 -0.158 0.000 0.844 119 Q CB 0.079 28.746 28.738 -0.119 0.000 0.898 119 Q HN 0.131 nan 8.270 nan 0.000 0.426 120 K N -0.836 119.455 120.400 -0.181 0.000 2.097 120 K HA -0.148 4.170 4.320 -0.003 0.000 0.205 120 K C 1.783 178.310 176.600 -0.122 0.000 1.050 120 K CA 1.210 57.425 56.287 -0.121 0.000 0.938 120 K CB -0.213 32.234 32.500 -0.088 0.000 0.718 120 K HN 0.256 nan 8.250 nan 0.000 0.442 121 F N 1.975 121.681 119.950 -0.406 0.000 2.113 121 F HA -0.101 4.425 4.527 -0.003 0.000 0.297 121 F C 1.845 177.549 175.800 -0.159 0.000 1.103 121 F CA 1.520 59.346 58.000 -0.291 0.000 1.248 121 F CB 0.076 38.810 39.000 -0.443 0.000 0.999 121 F HN 0.085 nan 8.300 nan 0.000 0.475 122 E N -0.268 119.966 120.200 0.057 0.000 2.077 122 E HA -0.279 4.069 4.350 -0.003 0.000 0.193 122 E C 1.741 178.257 176.600 -0.140 0.000 0.989 122 E CA 1.545 57.921 56.400 -0.041 0.000 0.800 122 E CB -0.333 29.399 29.700 0.053 0.000 0.746 122 E HN 0.458 nan 8.360 nan 0.000 0.452 123 D N 0.240 120.575 120.400 -0.108 0.000 2.144 123 D HA -0.131 4.507 4.640 -0.003 0.000 0.199 123 D C 1.873 178.097 176.300 -0.127 0.000 0.984 123 D CA 1.395 55.336 54.000 -0.098 0.000 0.834 123 D CB 0.010 40.773 40.800 -0.060 0.000 0.955 123 D HN 0.158 nan 8.370 nan 0.000 0.465 124 A N 0.359 123.077 122.820 -0.170 0.000 1.902 124 A HA 0.038 4.356 4.320 -0.003 0.000 0.217 124 A C 2.343 179.777 177.584 -0.250 0.000 1.181 124 A CA 2.061 53.988 52.037 -0.183 0.000 0.623 124 A CB -1.000 17.879 19.000 -0.202 0.000 0.818 124 A HN 0.315 nan 8.150 nan 0.000 0.443 125 A N -0.452 122.139 122.820 -0.381 0.000 1.930 125 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 125 A C 2.101 179.525 177.584 -0.268 0.000 1.175 125 A CA 1.622 53.418 52.037 -0.401 0.000 0.627 125 A CB -0.342 18.332 19.000 -0.545 0.000 0.815 125 A HN 0.519 nan 8.150 nan 0.000 0.443 126 K N -0.527 119.748 120.400 -0.210 0.000 2.097 126 K HA -0.092 4.226 4.320 -0.003 0.000 0.205 126 K C 1.943 178.490 176.600 -0.088 0.000 1.050 126 K CA 1.699 57.898 56.287 -0.146 0.000 0.938 126 K CB -0.237 32.195 32.500 -0.112 0.000 0.718 126 K HN 0.701 nan 8.250 nan 0.000 0.442 127 T N -1.194 113.315 114.554 -0.075 0.000 3.100 127 T HA 0.039 4.387 4.350 -0.003 0.000 0.253 127 T C 0.843 175.547 174.700 0.007 0.000 1.118 127 T CA -0.233 61.856 62.100 -0.018 0.000 1.058 127 T CB 0.018 68.874 68.868 -0.021 0.000 0.953 127 T HN -0.114 nan 8.240 nan 0.000 0.515 128 R N 1.713 122.186 120.500 -0.045 0.000 2.402 128 R HA 0.289 4.627 4.340 -0.003 0.000 0.331 128 R C -0.952 175.343 176.300 -0.008 0.000 1.040 128 R CA -1.761 54.320 56.100 -0.033 0.000 0.980 128 R CB -1.602 28.639 30.300 -0.100 0.000 0.967 128 R HN 0.351 nan 8.270 nan 0.000 0.440 129 F N 5.086 124.979 119.950 -0.095 0.000 2.456 129 F HA 0.455 4.981 4.527 -0.002 0.000 0.358 129 F C 1.280 177.002 175.800 -0.129 0.000 1.095 129 F CA 1.536 59.478 58.000 -0.097 0.000 1.216 129 F CB 0.698 39.654 39.000 -0.073 0.000 1.125 129 F HN 0.888 nan 8.300 nan 0.000 0.549 130 G N 3.270 111.673 108.800 -0.662 0.000 2.512 130 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.240 130 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.240 130 G C -0.779 173.835 174.900 -0.477 0.000 1.246 130 G CA -0.396 44.393 45.100 -0.518 0.000 0.919 130 G HN 0.834 nan 8.290 nan 0.000 0.577 131 S N 0.568 115.912 115.700 -0.593 0.000 2.554 131 S HA 0.804 5.272 4.470 -0.003 0.000 0.278 131 S C 0.729 174.969 174.600 -0.599 0.000 1.242 131 S CA 0.807 58.429 58.200 -0.963 0.000 1.051 131 S CB 1.207 63.265 63.200 -1.903 0.000 0.986 131 S HN 2.182 nan 8.310 nan 0.000 0.502 132 G N 0.844 109.390 108.800 -0.425 0.000 2.356 132 G HA2 0.478 4.437 3.960 -0.003 0.000 0.281 132 G HA3 0.478 4.437 3.960 -0.003 0.000 0.281 132 G C -2.575 172.248 174.900 -0.127 0.000 1.246 132 G CA -0.820 44.279 45.100 -0.002 0.000 0.889 132 G HN 0.556 nan 8.290 nan 0.000 0.486 133 W N -0.275 120.917 121.300 -0.180 0.000 3.033 133 W HA 0.773 5.430 4.660 -0.005 0.000 0.336 133 W C 0.062 176.191 176.519 -0.650 0.000 1.173 133 W CA -0.119 56.906 57.345 -0.533 0.000 1.185 133 W CB 2.460 31.459 29.460 -0.770 0.000 1.425 133 W HN 0.908 nan 8.180 nan 0.000 0.536 134 A N 1.371 123.810 122.820 -0.635 0.000 2.355 134 A HA 0.946 5.264 4.320 -0.003 0.000 0.324 134 A C -2.073 175.153 177.584 -0.597 0.000 1.117 134 A CA -0.605 51.064 52.037 -0.613 0.000 0.785 134 A CB 0.807 19.314 19.000 -0.822 0.000 1.254 134 A HN 0.657 nan 8.150 nan 0.000 0.453 135 W N 0.636 121.991 121.300 0.091 0.000 3.022 135 W HA 0.550 5.207 4.660 -0.004 0.000 0.335 135 W C -0.883 175.922 176.519 0.476 0.000 1.133 135 W CA -0.553 56.986 57.345 0.324 0.000 1.219 135 W CB 1.898 31.472 29.460 0.190 0.000 1.409 135 W HN 0.565 nan 8.180 nan 0.000 0.507 136 L N 4.886 126.609 121.223 0.834 0.000 2.264 136 L HA 0.765 5.103 4.340 -0.003 0.000 0.289 136 L C -0.335 176.826 176.870 0.485 0.000 1.044 136 L CA -0.745 54.496 54.840 0.667 0.000 0.807 136 L CB 0.457 42.885 42.059 0.614 0.000 1.192 136 L HN 0.319 nan 8.230 nan 0.000 0.425 137 V N 3.291 123.441 119.914 0.393 0.000 2.960 137 V HA 0.760 4.879 4.120 -0.003 0.000 0.315 137 V C -0.630 175.602 176.094 0.230 0.000 1.087 137 V CA -0.815 61.637 62.300 0.253 0.000 0.982 137 V CB 1.886 33.805 31.823 0.159 0.000 1.039 137 V HN 0.434 nan 8.190 nan 0.000 0.437 138 V N 2.406 122.424 119.914 0.173 0.000 2.398 138 V HA 0.707 4.826 4.120 -0.003 0.000 0.286 138 V C -0.177 175.970 176.094 0.088 0.000 1.026 138 V CA -0.346 62.046 62.300 0.153 0.000 0.868 138 V CB 1.239 33.151 31.823 0.149 0.000 0.982 138 V HN 1.019 nan 8.190 nan 0.000 0.443 139 K N 3.411 123.858 120.400 0.079 0.000 2.613 139 K HA 0.446 4.764 4.320 -0.003 0.000 0.248 139 K C -0.611 176.011 176.600 0.037 0.000 0.959 139 K CA -0.273 56.043 56.287 0.048 0.000 0.855 139 K CB 0.694 33.226 32.500 0.053 0.000 1.143 139 K HN 0.601 nan 8.250 nan 0.000 0.437 140 D N 3.971 124.384 120.400 0.022 0.000 2.699 140 D HA -0.174 4.464 4.640 -0.003 0.000 0.239 140 D C 0.656 176.966 176.300 0.017 0.000 1.136 140 D CA 1.881 55.889 54.000 0.013 0.000 0.668 140 D CB -1.217 39.590 40.800 0.012 0.000 1.060 140 D HN 1.062 nan 8.370 nan 0.000 0.429 141 G N -0.650 108.161 108.800 0.019 0.000 2.196 141 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.268 141 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.268 141 G C 0.326 175.263 174.900 0.061 0.000 0.975 141 G CA 1.145 46.260 45.100 0.025 0.000 0.648 141 G HN 0.541 nan 8.290 nan 0.000 0.538 142 K N -0.546 119.890 120.400 0.061 0.000 2.328 142 K HA 0.734 5.053 4.320 -0.003 0.000 0.246 142 K C 0.142 176.789 176.600 0.079 0.000 0.955 142 K CA -0.965 55.352 56.287 0.050 0.000 0.817 142 K CB 1.924 34.428 32.500 0.008 0.000 1.208 142 K HN 0.096 nan 8.250 nan 0.000 0.432 143 L N 1.429 122.682 121.223 0.050 0.000 2.375 143 L HA 0.401 4.739 4.340 -0.003 0.000 0.271 143 L C -0.378 176.577 176.870 0.142 0.000 1.107 143 L CA -0.197 54.722 54.840 0.132 0.000 0.806 143 L CB 0.967 43.108 42.059 0.136 0.000 1.146 143 L HN 0.672 nan 8.230 nan 0.000 0.447 144 D N 0.649 121.253 120.400 0.340 0.000 2.599 144 D HA 0.454 5.092 4.640 -0.003 0.000 0.252 144 D C -1.551 175.063 176.300 0.524 0.000 1.232 144 D CA -0.241 54.000 54.000 0.402 0.000 0.819 144 D CB 2.608 43.547 40.800 0.231 0.000 1.401 144 D HN 0.048 nan 8.370 nan 0.000 0.429 145 V N 1.869 122.083 119.914 0.501 0.000 2.417 145 V HA 0.680 4.798 4.120 -0.003 0.000 0.291 145 V C 0.065 176.324 176.094 0.275 0.000 1.024 145 V CA -0.550 62.001 62.300 0.419 0.000 0.861 145 V CB 1.241 33.283 31.823 0.364 0.000 0.985 145 V HN 0.505 nan 8.190 nan 0.000 0.436 146 V N 2.242 122.322 119.914 0.277 0.000 3.160 146 V HA 1.023 5.141 4.120 -0.003 0.000 0.310 146 V C -0.370 175.868 176.094 0.240 0.000 1.181 146 V CA -0.579 61.857 62.300 0.226 0.000 1.047 146 V CB 2.219 34.175 31.823 0.222 0.000 1.068 146 V HN 0.913 nan 8.190 nan 0.000 0.441 147 S N 0.570 116.388 115.700 0.196 0.000 2.599 147 S HA 0.953 5.422 4.470 -0.003 0.000 0.287 147 S C -0.389 174.366 174.600 0.257 0.000 1.105 147 S CA 0.003 58.314 58.200 0.185 0.000 0.899 147 S CB 1.991 65.199 63.200 0.013 0.000 1.100 147 S HN 2.050 nan 8.310 nan 0.000 0.482 148 T N -1.178 113.566 114.554 0.316 0.000 2.906 148 T HA 0.845 5.193 4.350 -0.003 0.000 0.295 148 T C -0.136 174.701 174.700 0.229 0.000 1.075 148 T CA -0.721 61.554 62.100 0.292 0.000 1.005 148 T CB 1.207 70.320 68.868 0.409 0.000 1.136 148 T HN 1.318 nan 8.240 nan 0.000 0.498 149 A N 1.664 124.584 122.820 0.167 0.000 2.302 149 A HA 0.709 5.027 4.320 -0.003 0.000 0.285 149 A C 0.776 178.482 177.584 0.203 0.000 1.105 149 A CA -0.132 51.975 52.037 0.117 0.000 0.816 149 A CB -0.869 18.171 19.000 0.068 0.000 1.067 149 A HN 1.183 nan 8.150 nan 0.000 0.489 150 N N -0.636 118.162 118.700 0.163 0.000 1.241 150 N HA -0.220 4.518 4.740 -0.003 0.000 0.135 150 N C 0.006 175.972 175.510 0.761 0.000 0.723 150 N CA 1.796 55.077 53.050 0.386 0.000 0.950 150 N CB -0.541 38.103 38.487 0.260 0.000 1.215 150 N HN 0.711 nan 8.380 nan 0.000 0.520 151 Q N 1.256 121.346 119.800 0.484 0.000 2.175 151 Q HA 0.240 4.578 4.340 -0.003 0.000 0.225 151 Q C -1.176 174.876 176.000 0.086 0.000 0.837 151 Q CA 0.171 56.127 55.803 0.254 0.000 1.032 151 Q CB 0.093 28.827 28.738 -0.006 0.000 1.137 151 Q HN 0.384 nan 8.270 nan 0.000 0.483 152 D N 1.825 122.315 120.400 0.149 0.000 2.400 152 D HA 0.068 4.706 4.640 -0.003 0.000 0.238 152 D C 0.079 176.389 176.300 0.017 0.000 1.157 152 D CA 0.526 54.564 54.000 0.064 0.000 0.889 152 D CB 0.715 41.569 40.800 0.091 0.000 1.199 152 D HN -0.036 nan 8.370 nan 0.000 0.436 153 N N 1.048 119.663 118.700 -0.142 0.000 2.260 153 N HA 0.219 4.957 4.740 -0.003 0.000 0.293 153 N C -2.419 172.844 175.510 -0.412 0.000 1.058 153 N CA -1.882 50.917 53.050 -0.418 0.000 0.824 153 N CB 2.432 40.646 38.487 -0.455 0.000 1.551 153 N HN -0.176 nan 8.380 nan 0.000 0.475 154 P HA -0.023 nan 4.420 nan 0.000 0.221 154 P C 1.480 178.625 177.300 -0.258 0.000 1.145 154 P CA 0.890 63.773 63.100 -0.360 0.000 0.795 154 P CB 0.365 31.819 31.700 -0.410 0.000 0.775 155 L N -2.075 118.968 121.223 -0.300 0.000 2.261 155 L HA -0.149 4.189 4.340 -0.003 0.000 0.216 155 L C 2.245 179.031 176.870 -0.139 0.000 1.114 155 L CA 1.295 56.018 54.840 -0.196 0.000 0.777 155 L CB -0.741 41.197 42.059 -0.203 0.000 0.910 155 L HN 0.062 nan 8.230 nan 0.000 0.440 156 M N -0.789 118.726 119.600 -0.142 0.000 2.476 156 M HA 0.082 4.561 4.480 -0.003 0.000 0.262 156 M C 1.031 177.291 176.300 -0.068 0.000 1.079 156 M CA 0.751 55.995 55.300 -0.094 0.000 1.104 156 M CB -0.240 32.309 32.600 -0.085 0.000 1.409 156 M HN 0.351 nan 8.290 nan 0.000 0.467 157 G N 0.495 109.252 108.800 -0.073 0.000 2.699 157 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.686 157 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.686 157 G C -0.023 174.858 174.900 -0.032 0.000 1.301 157 G CA -0.462 44.610 45.100 -0.047 0.000 0.816 157 G HN 0.421 nan 8.290 nan 0.000 0.595 158 E N 0.258 120.446 120.200 -0.020 0.000 2.153 158 E HA -0.116 4.232 4.350 -0.003 0.000 0.194 158 E C 2.862 179.460 176.600 -0.003 0.000 0.988 158 E CA 1.465 57.861 56.400 -0.007 0.000 0.811 158 E CB -0.097 29.602 29.700 -0.001 0.000 0.746 158 E HN 0.884 nan 8.360 nan 0.000 0.466 159 A N 1.037 123.854 122.820 -0.006 0.000 1.972 159 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 159 A C 2.111 179.694 177.584 -0.002 0.000 1.169 159 A CA 1.099 53.135 52.037 -0.003 0.000 0.635 159 A CB -0.295 18.703 19.000 -0.004 0.000 0.810 159 A HN 0.127 nan 8.150 nan 0.000 0.446 160 I N -1.627 118.939 120.570 -0.007 0.000 2.685 160 I HA 0.036 4.205 4.170 -0.003 0.000 0.251 160 I C 2.642 178.761 176.117 0.003 0.000 1.102 160 I CA 0.844 62.141 61.300 -0.005 0.000 1.442 160 I CB -0.146 37.845 38.000 -0.015 0.000 1.194 160 I HN 0.238 nan 8.210 nan 0.000 0.448 161 A N 0.190 123.006 122.820 -0.006 0.000 2.123 161 A HA 0.279 4.597 4.320 -0.003 0.000 0.214 161 A C 1.957 179.554 177.584 0.023 0.000 1.152 161 A CA 0.951 52.992 52.037 0.006 0.000 0.728 161 A CB -0.580 18.403 19.000 -0.028 0.000 0.814 161 A HN 0.596 nan 8.150 nan 0.000 0.464 162 G N -1.566 107.243 108.800 0.015 0.000 2.212 162 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.266 162 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.266 162 G C 0.482 175.397 174.900 0.026 0.000 0.978 162 G CA 1.053 46.166 45.100 0.023 0.000 0.632 162 G HN 1.872 nan 8.290 nan 0.000 0.537 163 V N -2.506 117.419 119.914 0.019 0.000 3.160 163 V HA 1.009 5.127 4.120 -0.003 0.000 0.310 163 V C -0.062 176.023 176.094 -0.015 0.000 1.181 163 V CA 0.222 62.533 62.300 0.020 0.000 1.047 163 V CB 1.745 33.598 31.823 0.050 0.000 1.068 163 V HN 1.684 nan 8.190 nan 0.000 0.441 164 S N -0.431 115.262 115.700 -0.012 0.000 2.685 164 S HA 1.064 5.532 4.470 -0.003 0.000 0.282 164 S C -0.025 174.556 174.600 -0.032 0.000 1.159 164 S CA -0.178 57.999 58.200 -0.039 0.000 0.833 164 S CB 1.302 64.487 63.200 -0.025 0.000 1.151 164 S HN 2.966 nan 8.310 nan 0.000 0.485 165 G N -0.232 108.539 108.800 -0.049 0.000 2.355 165 G HA2 0.292 4.250 3.960 -0.003 0.000 0.619 165 G HA3 0.292 4.250 3.960 -0.003 0.000 0.619 165 G C -1.009 173.851 174.900 -0.067 0.000 1.337 165 G CA -0.502 44.582 45.100 -0.027 0.000 0.993 165 G HN 1.036 nan 8.290 nan 0.000 0.599 166 T N 3.556 118.093 114.554 -0.030 0.000 2.733 166 T HA 0.623 4.971 4.350 -0.003 0.000 0.294 166 T C -2.304 172.389 174.700 -0.011 0.000 0.956 166 T CA -0.759 61.313 62.100 -0.046 0.000 0.987 166 T CB 1.747 70.607 68.868 -0.014 0.000 0.920 166 T HN 0.507 nan 8.240 nan 0.000 0.470 167 P HA 0.261 nan 4.420 nan 0.000 0.276 167 P C 0.572 177.950 177.300 0.130 0.000 1.230 167 P CA -0.396 62.716 63.100 0.019 0.000 0.776 167 P CB 0.688 32.255 31.700 -0.222 0.000 0.888 168 I N 0.287 121.003 120.570 0.242 0.000 4.323 168 I HA 0.397 4.565 4.170 -0.003 0.000 0.328 168 I C -0.218 176.057 176.117 0.263 0.000 1.310 168 I CA 0.020 61.461 61.300 0.235 0.000 1.186 168 I CB 0.503 38.656 38.000 0.254 0.000 1.130 168 I HN 0.090 nan 8.210 nan 0.000 0.411 169 L N 1.430 122.872 121.223 0.365 0.000 2.472 169 L HA 0.932 5.270 4.340 -0.003 0.000 0.260 169 L C -0.858 176.336 176.870 0.541 0.000 0.963 169 L CA -0.192 54.860 54.840 0.353 0.000 0.829 169 L CB 2.060 44.265 42.059 0.242 0.000 1.348 169 L HN 0.148 nan 8.230 nan 0.000 0.408 170 G N 2.130 111.213 108.800 0.473 0.000 2.690 170 G HA2 0.639 4.597 3.960 -0.003 0.000 0.293 170 G HA3 0.639 4.597 3.960 -0.003 0.000 0.293 170 G C -2.228 172.791 174.900 0.199 0.000 1.399 170 G CA -0.562 44.682 45.100 0.240 0.000 0.890 170 G HN 0.751 nan 8.290 nan 0.000 0.485 171 V N 0.679 120.498 119.914 -0.159 0.000 2.588 171 V HA 0.556 4.674 4.120 -0.003 0.000 0.304 171 V C -1.264 174.275 176.094 -0.926 0.000 1.042 171 V CA -0.836 61.133 62.300 -0.552 0.000 0.877 171 V CB 1.892 33.182 31.823 -0.889 0.000 0.996 171 V HN 0.761 nan 8.190 nan 0.000 0.425 172 D N 4.201 123.703 120.400 -1.498 0.000 2.325 172 D HA 0.240 4.879 4.640 -0.003 0.000 0.251 172 D C 0.588 176.366 176.300 -0.870 0.000 1.196 172 D CA 0.225 53.010 54.000 -2.024 0.000 0.866 172 D CB 1.702 41.187 40.800 -2.192 0.000 1.101 172 D HN 0.521 nan 8.370 nan 0.000 0.476 173 V N 1.461 120.952 119.914 -0.704 0.000 3.214 173 V HA 0.380 4.498 4.120 -0.003 0.000 0.330 173 V C 0.213 176.205 176.094 -0.171 0.000 1.403 173 V CA -0.982 61.162 62.300 -0.260 0.000 1.143 173 V CB -1.140 30.525 31.823 -0.264 0.000 1.098 173 V HN 0.271 nan 8.190 nan 0.000 0.463 174 W N 1.698 122.617 121.300 -0.635 0.000 2.231 174 W HA 0.241 4.895 4.660 -0.010 0.000 0.341 174 W C 1.584 177.676 176.519 -0.711 0.000 1.298 174 W CA 0.370 57.320 57.345 -0.658 0.000 1.266 174 W CB 0.200 29.072 29.460 -0.981 0.000 1.172 174 W HN 0.289 nan 8.180 nan 0.000 0.568 175 E N 0.570 120.483 120.200 -0.478 0.000 2.204 175 E HA -0.276 4.072 4.350 -0.003 0.000 0.195 175 E C 2.009 178.207 176.600 -0.671 0.000 0.990 175 E CA 1.525 57.450 56.400 -0.791 0.000 0.821 175 E CB -0.253 29.096 29.700 -0.584 0.000 0.750 175 E HN 0.641 nan 8.360 nan 0.000 0.477 176 H N -0.704 118.155 119.070 -0.350 0.000 2.489 176 H HA 0.074 4.628 4.556 -0.003 0.000 0.293 176 H C 1.812 176.889 175.328 -0.419 0.000 1.066 176 H CA 0.877 56.724 56.048 -0.337 0.000 1.305 176 H CB -0.034 29.465 29.762 -0.438 0.000 1.386 176 H HN 0.124 nan 8.280 nan 0.000 0.551 177 A N 0.939 123.462 122.820 -0.495 0.000 2.119 177 A HA -0.076 4.242 4.320 -0.003 0.000 0.217 177 A C 1.449 178.872 177.584 -0.270 0.000 1.153 177 A CA 1.014 52.842 52.037 -0.350 0.000 0.692 177 A CB -0.602 18.206 19.000 -0.321 0.000 0.799 177 A HN 0.785 nan 8.150 nan 0.000 0.458 178 Y N -7.519 112.550 120.300 -0.385 0.000 2.648 178 Y HA 0.379 4.930 4.550 0.001 0.000 0.270 178 Y C 1.390 177.266 175.900 -0.039 0.000 1.043 178 Y CA -0.679 57.214 58.100 -0.345 0.000 1.238 178 Y CB -0.272 37.637 38.460 -0.919 0.000 1.385 178 Y HN -0.002 nan 8.280 nan 0.000 0.569 179 Y N 1.664 121.739 120.300 -0.376 0.000 2.224 179 Y HA -0.120 4.431 4.550 0.001 0.000 0.289 179 Y C 2.059 177.918 175.900 -0.067 0.000 1.146 179 Y CA 2.037 60.001 58.100 -0.226 0.000 1.182 179 Y CB -0.110 38.177 38.460 -0.288 0.000 0.983 179 Y HN 0.220 nan 8.280 nan 0.000 0.524 180 L N -0.590 120.649 121.223 0.026 0.000 2.046 180 L HA -0.257 4.082 4.340 -0.003 0.000 0.208 180 L C 2.026 178.838 176.870 -0.098 0.000 1.077 180 L CA 1.836 56.671 54.840 -0.008 0.000 0.747 180 L CB -0.498 41.574 42.059 0.022 0.000 0.896 180 L HN 0.200 nan 8.230 nan 0.000 0.432 181 N N -1.386 117.232 118.700 -0.135 0.000 2.402 181 N HA -0.086 4.652 4.740 -0.003 0.000 0.174 181 N C 1.264 176.438 175.510 -0.561 0.000 1.027 181 N CA 0.957 53.787 53.050 -0.368 0.000 0.891 181 N CB 0.233 38.429 38.487 -0.485 0.000 1.016 181 N HN 0.243 nan 8.380 nan 0.000 0.439 182 Y N -0.321 119.953 120.300 -0.043 0.000 2.426 182 Y HA 0.299 4.847 4.550 -0.004 0.000 0.249 182 Y C 0.837 176.633 175.900 -0.174 0.000 1.103 182 Y CA -0.379 57.699 58.100 -0.036 0.000 1.256 182 Y CB 0.275 38.781 38.460 0.076 0.000 1.208 182 Y HN -0.177 nan 8.280 nan 0.000 0.519 183 Q N 0.467 120.045 119.800 -0.370 0.000 1.802 183 Q HA -0.355 3.983 4.340 -0.003 0.000 0.387 183 Q C 1.221 176.886 176.000 -0.558 0.000 0.822 183 Q CA 1.882 57.036 55.803 -1.080 0.000 0.840 183 Q CB -1.320 27.040 28.738 -0.630 0.000 3.553 183 Q HN 0.540 nan 8.270 nan 0.000 0.735 184 N N 0.991 119.570 118.700 -0.202 0.000 2.550 184 N HA -0.097 4.641 4.740 -0.003 0.000 0.186 184 N C -0.132 175.450 175.510 0.120 0.000 1.110 184 N CA 0.795 53.917 53.050 0.120 0.000 0.912 184 N CB -0.027 38.522 38.487 0.103 0.000 0.968 184 N HN 0.336 nan 8.380 nan 0.000 0.448 185 R N 1.455 122.005 120.500 0.083 0.000 4.556 185 R HA 0.176 4.514 4.340 -0.003 0.000 0.197 185 R C 1.328 177.577 176.300 -0.085 0.000 1.791 185 R CA -0.262 55.860 56.100 0.037 0.000 1.526 185 R CB 0.113 30.465 30.300 0.088 0.000 1.410 185 R HN 0.231 nan 8.270 nan 0.000 0.826 186 R N 1.605 121.976 120.500 -0.215 0.000 2.103 186 R HA -0.135 4.203 4.340 -0.003 0.000 0.242 186 R C -0.854 175.234 176.300 -0.354 0.000 1.142 186 R CA 1.603 57.370 56.100 -0.554 0.000 0.960 186 R CB -0.551 29.433 30.300 -0.526 0.000 0.858 186 R HN 0.247 nan 8.270 nan 0.000 0.439 187 P HA -0.097 nan 4.420 nan 0.000 0.218 187 P C 0.289 177.490 177.300 -0.165 0.000 1.149 187 P CA 1.260 64.261 63.100 -0.165 0.000 0.817 187 P CB -0.013 31.632 31.700 -0.091 0.000 0.785 188 D N -1.978 118.331 120.400 -0.152 0.000 2.144 188 D HA -0.168 4.470 4.640 -0.003 0.000 0.200 188 D C 1.807 177.853 176.300 -0.424 0.000 0.978 188 D CA 0.982 54.899 54.000 -0.139 0.000 0.833 188 D CB -0.946 39.883 40.800 0.049 0.000 0.961 188 D HN 0.181 nan 8.370 nan 0.000 0.470 189 Y N 1.655 121.403 120.300 -0.920 0.000 2.145 189 Y HA -0.154 4.396 4.550 -0.001 0.000 0.286 189 Y C 2.039 177.625 175.900 -0.523 0.000 1.145 189 Y CA 1.296 58.734 58.100 -1.103 0.000 1.148 189 Y CB -0.598 37.297 38.460 -0.943 0.000 0.981 189 Y HN -0.089 nan 8.280 nan 0.000 0.507 190 L N -0.111 120.744 121.223 -0.613 0.000 2.046 190 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 190 L C 2.820 179.441 176.870 -0.414 0.000 1.077 190 L CA 1.185 55.654 54.840 -0.619 0.000 0.747 190 L CB -1.081 40.729 42.059 -0.414 0.000 0.896 190 L HN 0.340 nan 8.230 nan 0.000 0.432 191 A N 0.112 122.822 122.820 -0.184 0.000 1.933 191 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 191 A C 2.525 180.132 177.584 0.038 0.000 1.175 191 A CA 1.750 53.813 52.037 0.044 0.000 0.628 191 A CB -0.651 18.387 19.000 0.064 0.000 0.814 191 A HN 0.405 nan 8.150 nan 0.000 0.444 192 A N -1.341 121.450 122.820 -0.049 0.000 1.930 192 A HA -0.007 4.311 4.320 -0.003 0.000 0.217 192 A C 1.984 179.525 177.584 -0.072 0.000 1.175 192 A CA 1.447 53.511 52.037 0.045 0.000 0.627 192 A CB -0.696 18.431 19.000 0.212 0.000 0.815 192 A HN 0.680 nan 8.150 nan 0.000 0.443 193 F N -0.395 119.310 119.950 -0.408 0.000 2.161 193 F HA -0.213 4.312 4.527 -0.002 0.000 0.300 193 F C 1.847 177.414 175.800 -0.389 0.000 1.089 193 F CA 1.519 59.224 58.000 -0.491 0.000 1.282 193 F CB -0.556 37.962 39.000 -0.804 0.000 1.010 193 F HN 0.433 nan 8.300 nan 0.000 0.485 194 W N 0.775 121.957 121.300 -0.196 0.000 2.341 194 W HA -0.240 4.419 4.660 -0.001 0.000 0.283 194 W C 2.051 178.441 176.519 -0.215 0.000 1.215 194 W CA 0.792 58.036 57.345 -0.169 0.000 1.211 194 W CB -0.699 28.773 29.460 0.021 0.000 1.131 194 W HN -0.021 nan 8.180 nan 0.000 0.552 195 N N 0.226 118.846 118.700 -0.134 0.000 2.512 195 N HA -0.091 4.648 4.740 -0.003 0.000 0.183 195 N C 1.467 176.780 175.510 -0.328 0.000 1.073 195 N CA 1.690 54.559 53.050 -0.301 0.000 0.911 195 N CB -0.147 37.863 38.487 -0.795 0.000 0.964 195 N HN 0.279 nan 8.380 nan 0.000 0.447 196 V N -3.138 116.538 119.914 -0.396 0.000 3.477 196 V HA 0.283 4.401 4.120 -0.003 0.000 0.297 196 V C 0.613 176.428 176.094 -0.465 0.000 1.433 196 V CA -0.311 61.773 62.300 -0.360 0.000 1.052 196 V CB -0.042 31.621 31.823 -0.267 0.000 0.895 196 V HN -0.258 nan 8.190 nan 0.000 0.438 197 V N 3.170 122.723 119.914 -0.601 0.000 2.585 197 V HA 0.191 4.309 4.120 -0.003 0.000 0.296 197 V C 0.676 176.435 176.094 -0.559 0.000 1.035 197 V CA 0.304 62.153 62.300 -0.751 0.000 1.084 197 V CB 0.701 31.873 31.823 -1.084 0.000 0.953 197 V HN 0.604 nan 8.190 nan 0.000 0.483 198 N N 4.112 122.555 118.700 -0.428 0.000 2.663 198 N HA 0.112 4.850 4.740 -0.003 0.000 0.250 198 N C 0.514 175.899 175.510 -0.208 0.000 1.129 198 N CA -0.172 52.747 53.050 -0.219 0.000 0.995 198 N CB 0.170 38.602 38.487 -0.092 0.000 1.324 198 N HN 0.705 nan 8.380 nan 0.000 0.512 199 W N 1.395 122.676 121.300 -0.030 0.000 2.465 199 W HA -0.048 4.611 4.660 -0.002 0.000 0.268 199 W C 1.519 178.027 176.519 -0.019 0.000 1.242 199 W CA -0.098 57.227 57.345 -0.034 0.000 1.248 199 W CB 0.346 29.753 29.460 -0.088 0.000 1.118 199 W HN 0.414 nan 8.180 nan 0.000 0.587 200 D N 0.224 120.726 120.400 0.171 0.000 2.117 200 D HA -0.206 4.432 4.640 -0.003 0.000 0.197 200 D C 1.830 178.191 176.300 0.101 0.000 0.987 200 D CA 1.657 55.727 54.000 0.116 0.000 0.829 200 D CB -0.376 40.470 40.800 0.078 0.000 0.961 200 D HN 0.214 nan 8.370 nan 0.000 0.460 201 E N 0.762 121.007 120.200 0.075 0.000 2.072 201 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 201 E C 2.059 178.714 176.600 0.091 0.000 0.985 201 E CA 0.620 57.061 56.400 0.068 0.000 0.801 201 E CB -0.186 29.541 29.700 0.046 0.000 0.750 201 E HN 0.004 nan 8.360 nan 0.000 0.452 202 V N 0.350 120.321 119.914 0.093 0.000 2.343 202 V HA -0.243 3.876 4.120 -0.003 0.000 0.247 202 V C 2.375 178.599 176.094 0.216 0.000 1.051 202 V CA 1.903 64.292 62.300 0.149 0.000 1.036 202 V CB -0.676 31.236 31.823 0.147 0.000 0.654 202 V HN 0.242 nan 8.190 nan 0.000 0.451 203 S N -0.760 115.068 115.700 0.213 0.000 2.368 203 S HA -0.246 4.222 4.470 -0.003 0.000 0.225 203 S C 2.021 176.740 174.600 0.199 0.000 1.030 203 S CA 1.780 60.105 58.200 0.209 0.000 0.999 203 S CB -0.267 63.023 63.200 0.150 0.000 0.844 203 S HN 0.552 nan 8.310 nan 0.000 0.459 204 K N 0.982 121.466 120.400 0.141 0.000 2.009 204 K HA -0.073 4.245 4.320 -0.003 0.000 0.210 204 K C 2.342 179.004 176.600 0.104 0.000 1.049 204 K CA 1.325 57.674 56.287 0.103 0.000 0.929 204 K CB -0.065 32.484 32.500 0.081 0.000 0.714 204 K HN 0.191 nan 8.250 nan 0.000 0.440 205 R N -1.120 119.455 120.500 0.125 0.000 2.092 205 R HA -0.163 4.176 4.340 -0.003 0.000 0.231 205 R C 2.301 178.686 176.300 0.142 0.000 1.119 205 R CA 1.496 57.666 56.100 0.116 0.000 0.970 205 R CB -0.446 29.929 30.300 0.124 0.000 0.864 205 R HN 0.314 nan 8.270 nan 0.000 0.440 206 Y N 1.474 121.816 120.300 0.071 0.000 2.181 206 Y HA -0.206 4.342 4.550 -0.003 0.000 0.288 206 Y C 2.267 178.193 175.900 0.043 0.000 1.146 206 Y CA 1.179 59.318 58.100 0.065 0.000 1.164 206 Y CB -0.449 38.055 38.460 0.073 0.000 0.982 206 Y HN 0.037 nan 8.280 nan 0.000 0.515 207 A N 0.440 123.221 122.820 -0.065 0.000 1.902 207 A HA -0.088 4.231 4.320 -0.003 0.000 0.217 207 A C 2.418 179.917 177.584 -0.142 0.000 1.181 207 A CA 1.919 53.866 52.037 -0.150 0.000 0.623 207 A CB -1.455 17.538 19.000 -0.011 0.000 0.818 207 A HN 0.598 nan 8.150 nan 0.000 0.443 208 A N -0.703 122.076 122.820 -0.069 0.000 2.014 208 A HA 0.308 4.626 4.320 -0.003 0.000 0.218 208 A C 2.281 179.824 177.584 -0.068 0.000 1.163 208 A CA 1.725 53.733 52.037 -0.049 0.000 0.652 208 A CB -0.568 18.426 19.000 -0.011 0.000 0.808 208 A HN 0.987 nan 8.150 nan 0.000 0.449 209 A N 0.115 122.882 122.820 -0.089 0.000 2.095 209 A HA 0.208 4.527 4.320 -0.003 0.000 0.212 209 A C 1.278 178.793 177.584 -0.116 0.000 1.162 209 A CA 0.688 52.683 52.037 -0.071 0.000 0.753 209 A CB -0.212 18.781 19.000 -0.013 0.000 0.840 209 A HN 0.658 nan 8.150 nan 0.000 0.468 210 K N 0.000 120.260 120.400 -0.233 0.000 2.780 210 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 210 K CA 0.000 56.143 56.287 -0.240 0.000 0.838 210 K CB 0.000 32.235 32.500 -0.442 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543