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 1ne7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIILEHYS QASEWAAKYI RNRIIQFNPG PEKYFTLGLP TGSTPLGCYK DATA SEQUENCE KLIEYYKNGD LSFKYVKTFN MDEYVGLPRD HPESYHSFMW NNFFKHIDIH DATA SEQUENCE PENTHILDGN AVDLQAECDA FEEKIKAAGG IELFVGGIGP DGHIAFNEPG DATA SEQUENCE SSLVSRTRVK TLAMDTILAN ARFFDGELTK VPTMALTVGV GTVMDAREVM DATA SEQUENCE ILITGAHKAF ALYKAIEEGV NHMWTVSAFQ QHPRTVFVCD EDATLELKVK DATA SEQUENCE TVKYFKGLML VHNKLVDPLY SIKEKETEKS Q 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 0.000 176.401 176.300 0.169 0.000 1.140 1 M CA 0.000 55.425 55.300 0.209 0.000 0.988 1 M CB 0.000 32.737 32.600 0.229 0.000 1.302 2 K N 1.717 122.126 120.400 0.015 0.000 2.339 2 K HA 0.669 4.989 4.320 -0.001 0.000 0.264 2 K C -1.716 174.668 176.600 -0.361 0.000 0.986 2 K CA -0.747 55.440 56.287 -0.167 0.000 0.866 2 K CB 2.220 34.483 32.500 -0.395 0.000 1.103 2 K HN 0.601 nan 8.250 nan 0.000 0.441 3 L N 5.356 126.150 121.223 -0.715 0.000 2.280 3 L HA 0.400 4.739 4.340 -0.001 0.000 0.287 3 L C -1.067 175.557 176.870 -0.409 0.000 1.023 3 L CA -0.545 53.879 54.840 -0.693 0.000 0.819 3 L CB 0.688 42.006 42.059 -1.234 0.000 1.212 3 L HN 0.473 nan 8.230 nan 0.000 0.420 4 I N 6.840 127.158 120.570 -0.421 0.000 2.336 4 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 4 I C -0.078 175.818 176.117 -0.369 0.000 0.991 4 I CA -0.343 60.658 61.300 -0.498 0.000 1.227 4 I CB 1.143 38.505 38.000 -1.063 0.000 1.366 4 I HN 0.536 nan 8.210 nan 0.000 0.466 5 I N 6.613 127.036 120.570 -0.245 0.000 2.382 5 I HA 0.371 4.540 4.170 -0.001 0.000 0.286 5 I C -0.493 175.537 176.117 -0.146 0.000 1.002 5 I CA -0.571 60.632 61.300 -0.162 0.000 1.135 5 I CB 1.739 39.692 38.000 -0.077 0.000 1.288 5 I HN 0.189 nan 8.210 nan 0.000 0.448 6 L N 4.694 125.837 121.223 -0.133 0.000 2.313 6 L HA 0.394 4.733 4.340 -0.001 0.000 0.268 6 L C 1.141 177.953 176.870 -0.096 0.000 1.010 6 L CA -0.350 54.435 54.840 -0.091 0.000 0.814 6 L CB 1.353 43.377 42.059 -0.058 0.000 1.304 6 L HN 0.558 nan 8.230 nan 0.000 0.441 7 E N 0.721 120.838 120.200 -0.139 0.000 2.017 7 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 7 E C 0.108 176.469 176.600 -0.397 0.000 0.997 7 E CA 1.631 57.837 56.400 -0.323 0.000 0.804 7 E CB 0.287 29.714 29.700 -0.456 0.000 0.757 7 E HN 0.513 nan 8.360 nan 0.000 0.448 8 H N -2.353 116.751 119.070 0.056 0.000 2.812 8 H HA 0.088 4.643 4.556 -0.001 0.000 0.355 8 H C 0.090 175.483 175.328 0.107 0.000 1.207 8 H CA -0.247 55.855 56.048 0.090 0.000 1.217 8 H CB 0.030 29.850 29.762 0.097 0.000 1.874 8 H HN 0.104 nan 8.280 nan 0.000 0.581 9 Y N 1.902 122.316 120.300 0.190 0.000 2.128 9 Y HA -0.324 4.225 4.550 -0.001 0.000 0.284 9 Y C 2.499 178.463 175.900 0.106 0.000 1.154 9 Y CA 2.588 60.758 58.100 0.117 0.000 1.149 9 Y CB -0.235 38.285 38.460 0.100 0.000 0.976 9 Y HN 0.616 nan 8.280 nan 0.000 0.505 10 S N -0.305 115.459 115.700 0.107 0.000 2.370 10 S HA -0.306 4.163 4.470 -0.001 0.000 0.226 10 S C 1.851 176.435 174.600 -0.026 0.000 1.033 10 S CA 1.659 59.861 58.200 0.003 0.000 1.011 10 S CB -0.760 62.507 63.200 0.112 0.000 0.852 10 S HN 0.714 nan 8.310 nan 0.000 0.457 11 Q N 1.096 120.928 119.800 0.053 0.000 2.123 11 Q HA 0.132 4.472 4.340 -0.001 0.000 0.199 11 Q C 2.639 178.673 176.000 0.056 0.000 0.966 11 Q CA 1.245 57.092 55.803 0.072 0.000 0.845 11 Q CB -0.498 28.294 28.738 0.089 0.000 0.907 11 Q HN 0.766 nan 8.270 nan 0.000 0.439 12 A N 0.442 123.249 122.820 -0.021 0.000 1.898 12 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 12 A C 2.256 179.805 177.584 -0.058 0.000 1.181 12 A CA 1.629 53.642 52.037 -0.040 0.000 0.620 12 A CB -0.502 18.450 19.000 -0.079 0.000 0.819 12 A HN 0.237 nan 8.150 nan 0.000 0.442 13 S N -0.637 114.914 115.700 -0.248 0.000 2.356 13 S HA -0.198 4.271 4.470 -0.001 0.000 0.223 13 S C 1.977 176.532 174.600 -0.075 0.000 1.032 13 S CA 1.508 59.544 58.200 -0.272 0.000 1.005 13 S CB -0.301 62.600 63.200 -0.498 0.000 0.867 13 S HN 0.758 nan 8.310 nan 0.000 0.449 14 E N -0.348 119.845 120.200 -0.013 0.000 2.077 14 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 14 E C 1.861 178.556 176.600 0.157 0.000 0.989 14 E CA 1.071 57.516 56.400 0.076 0.000 0.800 14 E CB -0.219 29.537 29.700 0.093 0.000 0.746 14 E HN 0.671 nan 8.360 nan 0.000 0.452 15 W N 0.963 122.271 121.300 0.012 0.000 2.335 15 W HA -0.207 4.452 4.660 -0.002 0.000 0.311 15 W C 2.326 178.883 176.519 0.063 0.000 1.213 15 W CA 2.375 59.741 57.345 0.036 0.000 1.274 15 W CB -0.323 29.134 29.460 -0.005 0.000 1.148 15 W HN 0.209 nan 8.180 nan 0.000 0.498 16 A N 0.334 123.402 122.820 0.412 0.000 1.902 16 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 16 A C 2.016 179.701 177.584 0.169 0.000 1.181 16 A CA 2.483 54.706 52.037 0.310 0.000 0.623 16 A CB -1.514 17.571 19.000 0.142 0.000 0.818 16 A HN 0.378 nan 8.150 nan 0.000 0.443 17 A N -0.258 122.629 122.820 0.112 0.000 1.902 17 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 17 A C 2.115 179.845 177.584 0.243 0.000 1.181 17 A CA 1.780 53.902 52.037 0.142 0.000 0.623 17 A CB -0.432 18.609 19.000 0.069 0.000 0.818 17 A HN 0.536 nan 8.150 nan 0.000 0.443 18 K N -1.823 118.677 120.400 0.166 0.000 2.097 18 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 18 K C 1.975 178.519 176.600 -0.093 0.000 1.049 18 K CA 1.664 57.952 56.287 0.002 0.000 0.933 18 K CB -0.356 32.054 32.500 -0.150 0.000 0.717 18 K HN 0.580 nan 8.250 nan 0.000 0.442 19 Y N 1.702 121.822 120.300 -0.299 0.000 2.145 19 Y HA -0.165 4.384 4.550 -0.002 0.000 0.286 19 Y C 1.853 177.692 175.900 -0.102 0.000 1.145 19 Y CA 1.129 59.056 58.100 -0.288 0.000 1.148 19 Y CB -0.239 38.035 38.460 -0.311 0.000 0.981 19 Y HN -0.063 nan 8.280 nan 0.000 0.507 20 I N -0.089 120.448 120.570 -0.056 0.000 2.208 20 I HA -0.344 3.825 4.170 -0.001 0.000 0.245 20 I C 2.716 178.720 176.117 -0.188 0.000 1.097 20 I CA 1.777 63.015 61.300 -0.103 0.000 1.363 20 I CB -0.460 37.575 38.000 0.057 0.000 1.051 20 I HN 0.135 nan 8.210 nan 0.000 0.413 21 R N 1.164 121.615 120.500 -0.082 0.000 2.080 21 R HA -0.214 4.126 4.340 -0.001 0.000 0.236 21 R C 2.149 178.325 176.300 -0.206 0.000 1.137 21 R CA 2.115 58.144 56.100 -0.119 0.000 0.943 21 R CB -0.228 30.036 30.300 -0.059 0.000 0.846 21 R HN 0.294 nan 8.270 nan 0.000 0.431 22 N N 0.340 118.922 118.700 -0.197 0.000 2.120 22 N HA -0.123 4.617 4.740 -0.001 0.000 0.188 22 N C 1.729 177.070 175.510 -0.282 0.000 1.024 22 N CA 1.082 54.016 53.050 -0.192 0.000 0.852 22 N CB -0.227 38.189 38.487 -0.119 0.000 1.003 22 N HN 0.210 nan 8.380 nan 0.000 0.424 23 R N 0.645 120.924 120.500 -0.367 0.000 2.081 23 R HA 0.017 4.357 4.340 -0.001 0.000 0.235 23 R C 2.251 178.396 176.300 -0.258 0.000 1.131 23 R CA 0.604 56.534 56.100 -0.283 0.000 0.960 23 R CB -0.706 29.404 30.300 -0.318 0.000 0.856 23 R HN 0.354 nan 8.270 nan 0.000 0.436 24 I N 0.486 120.720 120.570 -0.560 0.000 2.163 24 I HA -0.260 3.909 4.170 -0.001 0.000 0.240 24 I C 2.376 178.330 176.117 -0.272 0.000 1.081 24 I CA 1.230 62.092 61.300 -0.731 0.000 1.353 24 I CB -0.299 37.219 38.000 -0.803 0.000 1.054 24 I HN 0.036 nan 8.210 nan 0.000 0.407 25 I N 0.365 120.790 120.570 -0.241 0.000 2.163 25 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 25 I C 2.529 178.562 176.117 -0.140 0.000 1.085 25 I CA 1.619 62.825 61.300 -0.157 0.000 1.347 25 I CB -0.472 37.451 38.000 -0.128 0.000 1.044 25 I HN 0.321 nan 8.210 nan 0.000 0.408 26 Q N -0.309 119.369 119.800 -0.203 0.000 2.224 26 Q HA -0.190 4.149 4.340 -0.001 0.000 0.203 26 Q C 2.102 178.071 176.000 -0.053 0.000 0.970 26 Q CA 1.298 56.973 55.803 -0.213 0.000 0.865 26 Q CB -0.103 28.441 28.738 -0.323 0.000 0.922 26 Q HN 0.481 nan 8.270 nan 0.000 0.445 27 F N 1.717 121.614 119.950 -0.089 0.000 2.259 27 F HA -0.091 4.435 4.527 -0.002 0.000 0.298 27 F C 0.524 176.315 175.800 -0.015 0.000 1.088 27 F CA 1.005 59.021 58.000 0.026 0.000 1.358 27 F CB 0.131 39.286 39.000 0.258 0.000 1.040 27 F HN 0.074 nan 8.300 nan 0.000 0.505 28 N N 0.485 119.244 118.700 0.099 0.000 2.641 28 N HA -0.145 4.594 4.740 -0.001 0.000 0.267 28 N C -2.765 172.751 175.510 0.010 0.000 1.087 28 N CA 0.489 53.532 53.050 -0.011 0.000 0.731 28 N CB -0.907 37.516 38.487 -0.107 0.000 0.886 28 N HN 0.170 nan 8.380 nan 0.000 0.547 29 P HA 0.368 nan 4.420 nan 0.000 0.271 29 P C 0.516 177.678 177.300 -0.230 0.000 1.218 29 P CA 0.125 63.340 63.100 0.192 0.000 0.780 29 P CB 1.266 33.174 31.700 0.346 0.000 0.901 30 G N 1.174 109.696 108.800 -0.464 0.000 2.827 30 G HA2 0.456 4.415 3.960 -0.001 0.000 0.296 30 G HA3 0.456 4.415 3.960 -0.001 0.000 0.296 30 G C -2.467 171.835 174.900 -0.998 0.000 1.362 30 G CA -1.148 43.335 45.100 -1.028 0.000 0.809 30 G HN 0.068 nan 8.290 nan 0.000 0.522 31 P HA -0.058 nan 4.420 nan 0.000 0.216 31 P C 0.987 178.307 177.300 0.033 0.000 1.150 31 P CA 1.189 64.189 63.100 -0.167 0.000 0.843 31 P CB 0.364 32.044 31.700 -0.033 0.000 0.787 32 E N -1.379 118.800 120.200 -0.036 0.000 2.465 32 E HA 0.122 4.471 4.350 -0.001 0.000 0.195 32 E C 0.371 177.020 176.600 0.082 0.000 1.028 32 E CA 0.145 56.583 56.400 0.063 0.000 0.899 32 E CB 0.252 29.962 29.700 0.018 0.000 1.032 32 E HN 0.251 nan 8.360 nan 0.000 0.468 33 K N 0.628 121.062 120.400 0.057 0.000 2.987 33 K HA 0.147 4.467 4.320 -0.001 0.000 0.224 33 K C -1.305 175.455 176.600 0.265 0.000 1.209 33 K CA -0.290 56.083 56.287 0.143 0.000 0.971 33 K CB 0.207 32.706 32.500 -0.001 0.000 1.252 33 K HN -0.206 nan 8.250 nan 0.000 0.580 34 Y N 0.688 121.140 120.300 0.253 0.000 2.314 34 Y HA 0.182 4.731 4.550 -0.001 0.000 0.334 34 Y C 0.152 176.205 175.900 0.255 0.000 1.266 34 Y CA -0.122 58.148 58.100 0.283 0.000 1.391 34 Y CB 0.525 39.109 38.460 0.206 0.000 1.306 34 Y HN 0.336 nan 8.280 nan 0.000 0.558 35 F N 2.704 122.728 119.950 0.124 0.000 2.385 35 F HA 0.345 4.872 4.527 -0.000 0.000 0.360 35 F C 0.008 175.758 175.800 -0.085 0.000 1.122 35 F CA -0.866 56.918 58.000 -0.359 0.000 1.090 35 F CB 0.517 39.257 39.000 -0.433 0.000 1.150 35 F HN 0.470 nan 8.300 nan 0.000 0.472 36 T N 5.299 119.637 114.554 -0.359 0.000 2.771 36 T HA 0.531 4.880 4.350 -0.001 0.000 0.291 36 T C -0.933 173.684 174.700 -0.139 0.000 0.954 36 T CA -0.716 61.343 62.100 -0.068 0.000 1.045 36 T CB 1.364 70.213 68.868 -0.031 0.000 0.917 36 T HN 0.570 nan 8.240 nan 0.000 0.484 37 L N 3.567 124.873 121.223 0.138 0.000 2.349 37 L HA 0.750 5.089 4.340 -0.001 0.000 0.278 37 L C 0.190 177.045 176.870 -0.025 0.000 0.996 37 L CA -0.244 54.677 54.840 0.134 0.000 0.825 37 L CB 1.418 43.702 42.059 0.375 0.000 1.243 37 L HN 0.942 nan 8.230 nan 0.000 0.412 38 G N 5.696 114.254 108.800 -0.403 0.000 2.372 38 G HA2 0.585 4.544 3.960 -0.001 0.000 0.283 38 G HA3 0.585 4.544 3.960 -0.001 0.000 0.283 38 G C -1.054 173.575 174.900 -0.453 0.000 1.177 38 G CA -0.427 44.012 45.100 -1.103 0.000 0.842 38 G HN 0.613 nan 8.290 nan 0.000 0.503 39 L N 3.372 124.521 121.223 -0.125 0.000 2.371 39 L HA 0.616 4.955 4.340 -0.001 0.000 0.262 39 L C -2.251 174.711 176.870 0.153 0.000 1.006 39 L CA -1.994 52.912 54.840 0.110 0.000 0.818 39 L CB 3.370 45.550 42.059 0.202 0.000 1.354 39 L HN 0.392 nan 8.230 nan 0.000 0.415 40 P HA 0.499 nan 4.420 nan 0.000 0.291 40 P C -1.351 175.833 177.300 -0.194 0.000 1.304 40 P CA -0.425 62.631 63.100 -0.073 0.000 0.929 40 P CB 2.492 34.143 31.700 -0.082 0.000 1.317 41 T N -4.373 109.862 114.554 -0.531 0.000 2.762 41 T HA 0.802 5.151 4.350 -0.001 0.000 0.272 41 T C 0.269 174.467 174.700 -0.837 0.000 0.982 41 T CA -0.293 61.163 62.100 -1.074 0.000 1.013 41 T CB 0.661 68.455 68.868 -1.789 0.000 1.309 41 T HN 0.855 nan 8.240 nan 0.000 0.572 42 G N -0.013 108.138 108.800 -1.083 0.000 2.603 42 G HA2 0.052 4.012 3.960 -0.001 0.000 0.686 42 G HA3 0.052 4.012 3.960 -0.001 0.000 0.686 42 G C 0.609 175.585 174.900 0.126 0.000 1.286 42 G CA 0.434 45.366 45.100 -0.280 0.000 0.871 42 G HN 1.716 nan 8.290 nan 0.000 0.568 43 S N -1.216 114.628 115.700 0.240 0.000 2.402 43 S HA -0.091 4.378 4.470 -0.001 0.000 0.229 43 S C 2.241 176.978 174.600 0.228 0.000 1.021 43 S CA 2.435 60.789 58.200 0.256 0.000 0.974 43 S CB -0.480 62.852 63.200 0.219 0.000 0.800 43 S HN 1.137 nan 8.310 nan 0.000 0.484 44 T N 3.502 118.180 114.554 0.207 0.000 2.652 44 T HA -0.021 4.329 4.350 -0.001 0.000 0.267 44 T C -0.571 174.271 174.700 0.237 0.000 1.039 44 T CA 1.663 63.922 62.100 0.265 0.000 1.153 44 T CB -1.283 67.685 68.868 0.167 0.000 0.863 44 T HN 0.500 nan 8.240 nan 0.000 0.428 45 P HA 0.132 nan 4.420 nan 0.000 0.245 45 P C 1.509 178.769 177.300 -0.067 0.000 1.212 45 P CA 0.326 63.355 63.100 -0.118 0.000 0.774 45 P CB -0.079 31.446 31.700 -0.293 0.000 0.999 46 L N 1.287 122.653 121.223 0.239 0.000 2.042 46 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 46 L C 2.512 179.480 176.870 0.164 0.000 1.076 46 L CA 2.399 57.413 54.840 0.290 0.000 0.749 46 L CB -1.690 40.537 42.059 0.279 0.000 0.893 46 L HN -0.007 nan 8.230 nan 0.000 0.432 47 G N -1.655 107.265 108.800 0.200 0.000 2.442 47 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.219 47 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.219 47 G C 1.830 176.683 174.900 -0.078 0.000 1.141 47 G CA 0.960 46.104 45.100 0.075 0.000 0.763 47 G HN 0.571 nan 8.290 nan 0.000 0.554 48 C N -0.470 118.732 119.300 -0.163 0.000 2.453 48 C HA 0.044 4.504 4.460 -0.001 0.000 0.277 48 C C 2.481 177.334 174.990 -0.228 0.000 1.262 48 C CA 0.928 59.807 59.018 -0.232 0.000 1.718 48 C CB -1.113 26.426 27.740 -0.336 0.000 2.031 48 C HN 0.563 nan 8.230 nan 0.000 0.480 49 Y N 0.996 121.184 120.300 -0.187 0.000 2.165 49 Y HA -0.182 4.367 4.550 -0.001 0.000 0.286 49 Y C 2.677 178.509 175.900 -0.113 0.000 1.155 49 Y CA 1.868 59.795 58.100 -0.288 0.000 1.164 49 Y CB -0.218 38.042 38.460 -0.332 0.000 0.978 49 Y HN 0.347 nan 8.280 nan 0.000 0.513 50 K N 0.003 120.435 120.400 0.053 0.000 2.057 50 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 50 K C 2.056 178.602 176.600 -0.090 0.000 1.049 50 K CA 1.137 57.415 56.287 -0.015 0.000 0.931 50 K CB -0.088 32.400 32.500 -0.020 0.000 0.714 50 K HN 0.068 nan 8.250 nan 0.000 0.440 51 K N 1.093 121.389 120.400 -0.173 0.000 2.057 51 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 51 K C 2.125 178.316 176.600 -0.682 0.000 1.050 51 K CA 1.050 57.076 56.287 -0.434 0.000 0.935 51 K CB -0.317 31.934 32.500 -0.415 0.000 0.715 51 K HN 0.161 nan 8.250 nan 0.000 0.439 52 L N 0.531 121.598 121.223 -0.260 0.000 2.079 52 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 52 L C 2.378 179.406 176.870 0.263 0.000 1.081 52 L CA 1.033 55.930 54.840 0.095 0.000 0.752 52 L CB -0.382 41.932 42.059 0.426 0.000 0.896 52 L HN 0.112 nan 8.230 nan 0.000 0.433 53 I N -0.466 120.226 120.570 0.205 0.000 2.252 53 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 53 I C 2.433 178.656 176.117 0.176 0.000 1.102 53 I CA 1.221 62.656 61.300 0.225 0.000 1.385 53 I CB -0.262 37.798 38.000 0.101 0.000 1.064 53 I HN 0.277 nan 8.210 nan 0.000 0.414 54 E N 0.280 120.488 120.200 0.013 0.000 2.085 54 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 54 E C 2.192 178.894 176.600 0.169 0.000 0.994 54 E CA 1.579 57.992 56.400 0.022 0.000 0.801 54 E CB -0.206 29.451 29.700 -0.073 0.000 0.743 54 E HN 0.584 nan 8.360 nan 0.000 0.453 55 Y N -1.017 119.367 120.300 0.140 0.000 2.224 55 Y HA -0.281 4.269 4.550 -0.001 0.000 0.289 55 Y C 2.387 178.367 175.900 0.132 0.000 1.146 55 Y CA 0.658 58.827 58.100 0.114 0.000 1.182 55 Y CB -0.205 38.329 38.460 0.123 0.000 0.983 55 Y HN 0.189 nan 8.280 nan 0.000 0.524 56 Y N 1.562 122.027 120.300 0.275 0.000 2.163 56 Y HA -0.183 4.366 4.550 -0.001 0.000 0.288 56 Y C 2.051 178.027 175.900 0.127 0.000 1.136 56 Y CA 1.302 59.525 58.100 0.205 0.000 1.147 56 Y CB -0.376 38.240 38.460 0.261 0.000 0.987 56 Y HN -0.115 nan 8.280 nan 0.000 0.509 57 K N 0.209 120.551 120.400 -0.097 0.000 2.147 57 K HA -0.164 4.156 4.320 -0.001 0.000 0.205 57 K C 1.578 178.090 176.600 -0.147 0.000 1.049 57 K CA 1.658 57.828 56.287 -0.195 0.000 0.936 57 K CB -0.346 32.144 32.500 -0.016 0.000 0.722 57 K HN 0.540 nan 8.250 nan 0.000 0.446 58 N N -0.145 118.529 118.700 -0.042 0.000 2.515 58 N HA -0.039 4.701 4.740 -0.001 0.000 0.185 58 N C 0.636 176.113 175.510 -0.055 0.000 1.109 58 N CA 0.286 53.324 53.050 -0.019 0.000 0.903 58 N CB 0.406 38.924 38.487 0.052 0.000 0.969 58 N HN 0.302 nan 8.380 nan 0.000 0.450 59 G N 1.172 109.906 108.800 -0.110 0.000 2.147 59 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 59 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 59 G C 0.237 175.110 174.900 -0.045 0.000 1.005 59 G CA 0.221 45.258 45.100 -0.105 0.000 0.713 59 G HN 0.355 nan 8.290 nan 0.000 0.515 60 D N -1.064 119.329 120.400 -0.012 0.000 2.367 60 D HA 0.249 4.889 4.640 -0.001 0.000 0.207 60 D C 0.685 176.973 176.300 -0.021 0.000 1.034 60 D CA 0.479 54.464 54.000 -0.025 0.000 0.861 60 D CB 0.814 41.579 40.800 -0.057 0.000 0.943 60 D HN 0.437 nan 8.370 nan 0.000 0.515 61 L N -0.061 121.182 121.223 0.034 0.000 2.482 61 L HA 0.420 4.759 4.340 -0.001 0.000 0.263 61 L C -1.369 175.517 176.870 0.026 0.000 0.957 61 L CA -0.509 54.316 54.840 -0.026 0.000 0.836 61 L CB 2.416 44.467 42.059 -0.013 0.000 1.324 61 L HN -0.293 nan 8.230 nan 0.000 0.406 62 S N 3.014 118.632 115.700 -0.136 0.000 2.526 62 S HA 0.641 5.110 4.470 -0.001 0.000 0.293 62 S C -0.323 174.084 174.600 -0.322 0.000 1.092 62 S CA -0.366 57.805 58.200 -0.049 0.000 0.980 62 S CB 0.764 63.983 63.200 0.033 0.000 1.048 62 S HN 0.479 nan 8.310 nan 0.000 0.483 63 F N 2.846 122.760 119.950 -0.059 0.000 2.639 63 F HA 0.415 4.941 4.527 -0.001 0.000 0.302 63 F C 1.905 177.590 175.800 -0.192 0.000 1.097 63 F CA -0.394 57.538 58.000 -0.114 0.000 1.294 63 F CB 0.253 39.144 39.000 -0.180 0.000 1.027 63 F HN 0.602 nan 8.300 nan 0.000 0.550 64 K N 0.416 120.733 120.400 -0.138 0.000 2.074 64 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 64 K C 0.325 176.517 176.600 -0.681 0.000 1.048 64 K CA 1.805 57.798 56.287 -0.490 0.000 0.926 64 K CB -0.176 31.992 32.500 -0.554 0.000 0.713 64 K HN 0.338 nan 8.250 nan 0.000 0.444 65 Y N 0.414 120.614 120.300 -0.166 0.000 2.801 65 Y HA 0.258 4.807 4.550 -0.001 0.000 0.318 65 Y C -0.750 175.189 175.900 0.065 0.000 1.073 65 Y CA -0.870 57.072 58.100 -0.263 0.000 1.360 65 Y CB 0.965 39.156 38.460 -0.449 0.000 1.220 65 Y HN -0.236 nan 8.280 nan 0.000 0.536 66 V N 0.965 121.039 119.914 0.267 0.000 2.555 66 V HA 0.389 4.509 4.120 -0.001 0.000 0.302 66 V C -0.372 175.888 176.094 0.277 0.000 1.038 66 V CA -1.319 61.187 62.300 0.345 0.000 0.887 66 V CB 2.243 34.272 31.823 0.343 0.000 0.991 66 V HN 0.176 nan 8.190 nan 0.000 0.434 67 K N 2.356 122.910 120.400 0.256 0.000 2.270 67 K HA 0.708 5.028 4.320 -0.001 0.000 0.255 67 K C -0.384 176.247 176.600 0.051 0.000 0.936 67 K CA -0.553 55.768 56.287 0.057 0.000 0.809 67 K CB 2.147 34.685 32.500 0.063 0.000 1.131 67 K HN 0.876 nan 8.250 nan 0.000 0.427 68 T N -0.987 113.480 114.554 -0.145 0.000 2.885 68 T HA 0.666 5.015 4.350 -0.001 0.000 0.285 68 T C -0.662 173.875 174.700 -0.270 0.000 1.019 68 T CA -0.744 61.338 62.100 -0.030 0.000 1.010 68 T CB 0.576 69.529 68.868 0.143 0.000 1.022 68 T HN 0.281 nan 8.240 nan 0.000 0.466 69 F N 1.228 121.223 119.950 0.076 0.000 2.612 69 F HA 0.448 4.975 4.527 0.000 0.000 0.332 69 F C 0.155 176.076 175.800 0.202 0.000 1.167 69 F CA -0.979 57.107 58.000 0.143 0.000 0.970 69 F CB 1.675 40.625 39.000 -0.083 0.000 1.234 69 F HN 0.536 nan 8.300 nan 0.000 0.453 70 N N 2.926 121.920 118.700 0.489 0.000 2.525 70 N HA 0.280 5.020 4.740 -0.001 0.000 0.271 70 N C 1.255 177.012 175.510 0.411 0.000 1.194 70 N CA -0.386 52.868 53.050 0.339 0.000 0.964 70 N CB 0.936 39.550 38.487 0.212 0.000 1.126 70 N HN 0.712 nan 8.380 nan 0.000 0.452 71 M N -0.913 118.894 119.600 0.346 0.000 2.296 71 M HA 0.068 4.548 4.480 -0.001 0.000 0.265 71 M C -0.640 175.733 176.300 0.121 0.000 1.064 71 M CA 1.059 56.553 55.300 0.324 0.000 1.109 71 M CB -0.384 32.336 32.600 0.201 0.000 1.396 71 M HN 0.458 nan 8.290 nan 0.000 0.430 72 D N -1.723 118.725 120.400 0.080 0.000 2.779 72 D HA 0.634 5.273 4.640 -0.001 0.000 0.331 72 D C -1.170 175.256 176.300 0.210 0.000 1.331 72 D CA -0.810 53.254 54.000 0.106 0.000 0.866 72 D CB 0.840 41.733 40.800 0.155 0.000 1.409 72 D HN 0.153 nan 8.370 nan 0.000 0.486 73 E N -1.566 118.728 120.200 0.157 0.000 2.388 73 E HA 0.335 4.684 4.350 -0.001 0.000 0.282 73 E C -1.976 174.562 176.600 -0.103 0.000 1.026 73 E CA -0.565 55.850 56.400 0.025 0.000 0.820 73 E CB 0.759 30.532 29.700 0.122 0.000 1.226 73 E HN 0.466 nan 8.360 nan 0.000 0.432 74 Y N 1.209 121.392 120.300 -0.195 0.000 2.480 74 Y HA 0.344 4.894 4.550 -0.001 0.000 0.338 74 Y C 0.460 176.284 175.900 -0.126 0.000 1.220 74 Y CA -0.371 57.604 58.100 -0.210 0.000 1.430 74 Y CB 0.957 39.263 38.460 -0.257 0.000 1.311 74 Y HN 0.241 nan 8.280 nan 0.000 0.575 75 V N 2.376 122.322 119.914 0.054 0.000 2.509 75 V HA 0.344 4.463 4.120 -0.001 0.000 0.284 75 V C 0.725 176.802 176.094 -0.029 0.000 1.047 75 V CA 0.381 62.681 62.300 -0.001 0.000 0.952 75 V CB 0.749 32.555 31.823 -0.030 0.000 0.988 75 V HN 1.070 nan 8.190 nan 0.000 0.469 76 G N 4.165 112.950 108.800 -0.026 0.000 2.155 76 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 76 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 76 G C -0.412 174.457 174.900 -0.051 0.000 0.983 76 G CA 0.452 45.527 45.100 -0.042 0.000 0.676 76 G HN 0.702 nan 8.290 nan 0.000 0.528 77 L N 0.955 122.154 121.223 -0.039 0.000 2.307 77 L HA 0.741 5.081 4.340 -0.001 0.000 0.284 77 L C -2.044 174.833 176.870 0.011 0.000 1.023 77 L CA -2.491 52.319 54.840 -0.050 0.000 0.810 77 L CB 1.118 43.123 42.059 -0.091 0.000 1.231 77 L HN -0.128 nan 8.230 nan 0.000 0.423 78 P HA 0.061 nan 4.420 nan 0.000 0.262 78 P C 0.135 177.479 177.300 0.073 0.000 1.182 78 P CA 0.201 63.342 63.100 0.069 0.000 0.761 78 P CB 0.425 32.198 31.700 0.122 0.000 0.795 79 R N 2.689 123.180 120.500 -0.015 0.000 2.127 79 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 79 R C 0.378 176.694 176.300 0.028 0.000 1.134 79 R CA 1.831 57.883 56.100 -0.078 0.000 0.975 79 R CB -0.184 29.964 30.300 -0.253 0.000 0.865 79 R HN 0.456 nan 8.270 nan 0.000 0.447 80 D N -0.773 119.648 120.400 0.036 0.000 2.340 80 D HA -0.045 4.595 4.640 -0.001 0.000 0.220 80 D C 0.038 176.393 176.300 0.092 0.000 1.039 80 D CA 0.259 54.288 54.000 0.047 0.000 0.866 80 D CB -0.053 40.748 40.800 0.003 0.000 0.913 80 D HN 0.207 nan 8.370 nan 0.000 0.523 81 H N 0.882 119.978 119.070 0.044 0.000 2.928 81 H HA 0.005 4.560 4.556 -0.001 0.000 0.338 81 H C -1.667 173.700 175.328 0.064 0.000 1.047 81 H CA -1.077 55.002 56.048 0.051 0.000 1.435 81 H CB 1.409 31.210 29.762 0.065 0.000 1.428 81 H HN -0.108 nan 8.280 nan 0.000 0.590 82 P HA -0.112 nan 4.420 nan 0.000 0.223 82 P C 0.585 178.006 177.300 0.201 0.000 1.144 82 P CA 1.081 64.222 63.100 0.068 0.000 0.783 82 P CB 0.428 32.086 31.700 -0.069 0.000 0.771 83 E N -1.157 119.306 120.200 0.439 0.000 2.481 83 E HA 0.065 4.415 4.350 -0.001 0.000 0.198 83 E C 0.729 177.505 176.600 0.293 0.000 1.027 83 E CA 0.196 56.708 56.400 0.187 0.000 0.900 83 E CB -0.221 29.316 29.700 -0.271 0.000 0.993 83 E HN 0.264 nan 8.360 nan 0.000 0.482 84 S N -0.347 115.551 115.700 0.330 0.000 2.584 84 S HA 0.125 4.594 4.470 -0.001 0.000 0.270 84 S C 1.029 175.911 174.600 0.469 0.000 1.346 84 S CA -0.382 58.013 58.200 0.325 0.000 1.018 84 S CB 0.352 63.725 63.200 0.288 0.000 0.899 84 S HN 0.215 nan 8.310 nan 0.000 0.542 85 Y N -0.055 120.409 120.300 0.275 0.000 2.516 85 Y HA -0.073 4.476 4.550 -0.001 0.000 0.291 85 Y C 2.360 178.376 175.900 0.192 0.000 1.131 85 Y CA 0.665 58.863 58.100 0.162 0.000 1.281 85 Y CB -0.215 38.251 38.460 0.010 0.000 1.013 85 Y HN 0.794 nan 8.280 nan 0.000 0.554 86 H N -0.724 118.534 119.070 0.313 0.000 2.326 86 H HA -0.134 4.422 4.556 -0.001 0.000 0.301 86 H C 2.366 177.855 175.328 0.268 0.000 1.081 86 H CA 1.934 58.135 56.048 0.254 0.000 1.334 86 H CB -0.063 29.806 29.762 0.177 0.000 1.385 86 H HN 0.063 nan 8.280 nan 0.000 0.504 87 S N -0.041 115.896 115.700 0.394 0.000 2.383 87 S HA -0.139 4.330 4.470 -0.001 0.000 0.227 87 S C 1.857 176.610 174.600 0.254 0.000 1.026 87 S CA 0.968 59.355 58.200 0.312 0.000 0.981 87 S CB -0.350 63.001 63.200 0.252 0.000 0.818 87 S HN 0.342 nan 8.310 nan 0.000 0.472 88 F N 2.420 122.447 119.950 0.129 0.000 2.102 88 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 88 F C 2.104 177.823 175.800 -0.135 0.000 1.105 88 F CA 1.385 59.388 58.000 0.005 0.000 1.239 88 F CB -0.280 38.713 39.000 -0.012 0.000 0.991 88 F HN 0.085 nan 8.300 nan 0.000 0.474 89 M N -0.519 119.163 119.600 0.136 0.000 2.132 89 M HA -0.234 4.246 4.480 -0.001 0.000 0.263 89 M C 2.189 178.213 176.300 -0.460 0.000 1.065 89 M CA 1.219 56.309 55.300 -0.350 0.000 1.122 89 M CB -1.925 30.372 32.600 -0.506 0.000 1.365 89 M HN 0.567 nan 8.290 nan 0.000 0.411 90 W N 2.080 123.256 121.300 -0.207 0.000 2.354 90 W HA -0.224 4.435 4.660 -0.001 0.000 0.315 90 W C 1.646 178.068 176.519 -0.161 0.000 1.206 90 W CA 1.417 58.716 57.345 -0.077 0.000 1.290 90 W CB -0.391 29.090 29.460 0.035 0.000 1.152 90 W HN 0.281 nan 8.180 nan 0.000 0.489 91 N N 0.476 119.055 118.700 -0.202 0.000 2.270 91 N HA -0.140 4.600 4.740 -0.001 0.000 0.181 91 N C 1.046 176.403 175.510 -0.254 0.000 1.016 91 N CA 1.149 54.025 53.050 -0.289 0.000 0.870 91 N CB -0.692 37.742 38.487 -0.089 0.000 0.979 91 N HN 0.285 nan 8.380 nan 0.000 0.431 92 N N -0.725 117.751 118.700 -0.373 0.000 2.299 92 N HA 0.033 4.772 4.740 -0.001 0.000 0.187 92 N C 0.470 175.867 175.510 -0.189 0.000 1.099 92 N CA 0.226 53.058 53.050 -0.363 0.000 0.867 92 N CB 0.497 38.505 38.487 -0.799 0.000 0.974 92 N HN 0.168 nan 8.380 nan 0.000 0.477 93 F N -0.811 118.837 119.950 -0.503 0.000 1.806 93 F HA 0.207 4.733 4.527 -0.001 0.000 0.245 93 F C 1.026 176.602 175.800 -0.374 0.000 1.158 93 F CA -0.292 57.406 58.000 -0.503 0.000 1.289 93 F CB -0.498 37.934 39.000 -0.947 0.000 1.718 93 F HN -0.321 nan 8.300 nan 0.000 0.480 94 F N 2.930 122.560 119.950 -0.533 0.000 2.091 94 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 94 F C 2.478 177.768 175.800 -0.849 0.000 1.103 94 F CA 1.917 59.521 58.000 -0.660 0.000 1.228 94 F CB -1.495 37.352 39.000 -0.255 0.000 0.984 94 F HN 0.165 nan 8.300 nan 0.000 0.477 95 K N -0.519 119.210 120.400 -1.118 0.000 2.515 95 K HA -0.135 4.184 4.320 -0.001 0.000 0.196 95 K C 1.035 177.112 176.600 -0.871 0.000 1.038 95 K CA 1.522 57.003 56.287 -1.343 0.000 0.967 95 K CB -0.515 30.857 32.500 -1.880 0.000 0.780 95 K HN 0.343 nan 8.250 nan 0.000 0.483 96 H N 0.677 119.463 119.070 -0.474 0.000 2.586 96 H HA 0.261 4.817 4.556 -0.001 0.000 0.273 96 H C 0.964 176.088 175.328 -0.339 0.000 0.997 96 H CA 0.167 56.039 56.048 -0.292 0.000 1.177 96 H CB 0.182 29.820 29.762 -0.206 0.000 1.471 96 H HN 0.367 nan 8.280 nan 0.000 0.538 97 I N -1.568 118.691 120.570 -0.518 0.000 3.445 97 I HA 0.279 4.448 4.170 -0.001 0.000 0.303 97 I C 0.193 175.875 176.117 -0.725 0.000 1.129 97 I CA -1.063 59.675 61.300 -0.936 0.000 0.989 97 I CB 2.000 39.384 38.000 -1.025 0.000 1.314 97 I HN -0.266 nan 8.210 nan 0.000 0.488 98 D N 1.508 121.454 120.400 -0.757 0.000 2.587 98 D HA 0.226 4.865 4.640 -0.001 0.000 0.233 98 D C 0.129 176.350 176.300 -0.132 0.000 1.213 98 D CA -0.141 53.706 54.000 -0.256 0.000 0.827 98 D CB 0.152 40.938 40.800 -0.023 0.000 1.006 98 D HN 0.591 nan 8.370 nan 0.000 0.490 99 I N 0.662 121.101 120.570 -0.218 0.000 2.519 99 I HA 0.102 4.271 4.170 -0.001 0.000 0.287 99 I C 0.076 176.148 176.117 -0.075 0.000 1.047 99 I CA -0.484 60.708 61.300 -0.181 0.000 1.381 99 I CB 0.698 38.502 38.000 -0.327 0.000 1.417 99 I HN 0.006 nan 8.210 nan 0.000 0.540 100 H N 8.137 127.098 119.070 -0.181 0.000 2.722 100 H HA 0.136 4.691 4.556 -0.001 0.000 0.328 100 H C -1.474 173.716 175.328 -0.230 0.000 1.067 100 H CA -1.644 54.306 56.048 -0.163 0.000 1.447 100 H CB 0.742 30.439 29.762 -0.110 0.000 1.469 100 H HN 0.491 nan 8.280 nan 0.000 0.544 101 P HA -0.255 nan 4.420 nan 0.000 0.216 101 P C 1.130 178.300 177.300 -0.217 0.000 1.150 101 P CA 1.397 64.400 63.100 -0.162 0.000 0.843 101 P CB 0.316 31.959 31.700 -0.095 0.000 0.787 102 E N -0.421 119.687 120.200 -0.153 0.000 2.418 102 E HA -0.115 4.234 4.350 -0.001 0.000 0.197 102 E C 0.898 177.324 176.600 -0.289 0.000 1.026 102 E CA 0.726 57.028 56.400 -0.163 0.000 0.862 102 E CB -0.908 28.750 29.700 -0.071 0.000 0.799 102 E HN 0.262 nan 8.360 nan 0.000 0.518 103 N N 1.338 119.844 118.700 -0.324 0.000 2.230 103 N HA 0.011 4.751 4.740 -0.001 0.000 0.202 103 N C -0.176 174.919 175.510 -0.691 0.000 1.119 103 N CA 0.586 53.388 53.050 -0.412 0.000 0.851 103 N CB 0.909 39.277 38.487 -0.197 0.000 0.990 103 N HN 0.289 nan 8.380 nan 0.000 0.497 104 T N -1.021 113.043 114.554 -0.816 0.000 2.771 104 T HA 0.369 4.718 4.350 -0.001 0.000 0.281 104 T C -0.532 173.675 174.700 -0.821 0.000 0.982 104 T CA -0.562 61.060 62.100 -0.798 0.000 0.978 104 T CB 1.506 69.777 68.868 -0.994 0.000 0.930 104 T HN 0.031 nan 8.240 nan 0.000 0.447 105 H N 3.069 121.967 119.070 -0.287 0.000 2.609 105 H HA 0.548 5.103 4.556 -0.001 0.000 0.344 105 H C -0.626 174.848 175.328 0.244 0.000 1.040 105 H CA -0.761 55.237 56.048 -0.084 0.000 1.216 105 H CB 1.625 31.155 29.762 -0.386 0.000 1.529 105 H HN 0.616 nan 8.280 nan 0.000 0.519 106 I N 3.576 124.356 120.570 0.351 0.000 2.533 106 I HA 0.150 4.319 4.170 -0.001 0.000 0.290 106 I C 0.056 176.245 176.117 0.120 0.000 1.056 106 I CA -0.811 60.581 61.300 0.153 0.000 1.057 106 I CB 2.692 40.513 38.000 -0.299 0.000 1.240 106 I HN 0.253 nan 8.210 nan 0.000 0.423 107 L N 4.350 125.480 121.223 -0.155 0.000 2.525 107 L HA -0.017 4.323 4.340 -0.001 0.000 0.278 107 L C 0.234 177.183 176.870 0.133 0.000 1.218 107 L CA 0.444 55.173 54.840 -0.186 0.000 0.878 107 L CB 0.034 41.866 42.059 -0.378 0.000 1.127 107 L HN 0.562 nan 8.230 nan 0.000 0.492 108 D N 2.370 122.854 120.400 0.140 0.000 2.441 108 D HA 0.155 4.794 4.640 -0.001 0.000 0.221 108 D C 1.042 177.387 176.300 0.075 0.000 1.156 108 D CA -0.245 53.846 54.000 0.152 0.000 0.896 108 D CB 1.415 42.282 40.800 0.112 0.000 1.028 108 D HN 0.567 nan 8.370 nan 0.000 0.509 109 G N 3.296 112.143 108.800 0.078 0.000 2.776 109 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.209 109 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.209 109 G C 0.995 175.903 174.900 0.014 0.000 1.145 109 G CA -0.094 45.029 45.100 0.039 0.000 0.791 109 G HN 0.441 nan 8.290 nan 0.000 0.530 110 N N 0.361 119.064 118.700 0.005 0.000 2.187 110 N HA 0.217 4.957 4.740 -0.001 0.000 0.212 110 N C 0.841 176.350 175.510 -0.001 0.000 1.152 110 N CA -0.026 53.019 53.050 -0.008 0.000 0.872 110 N CB 0.941 39.414 38.487 -0.024 0.000 1.025 110 N HN 0.253 nan 8.380 nan 0.000 0.514 111 A N 0.319 123.146 122.820 0.011 0.000 2.445 111 A HA 0.210 4.529 4.320 -0.001 0.000 0.242 111 A C 1.591 179.181 177.584 0.009 0.000 1.075 111 A CA -0.248 51.798 52.037 0.016 0.000 0.777 111 A CB 0.581 19.599 19.000 0.030 0.000 1.013 111 A HN -0.007 nan 8.150 nan 0.000 0.493 112 V N 1.276 121.195 119.914 0.009 0.000 2.358 112 V HA -0.082 4.037 4.120 -0.001 0.000 0.246 112 V C 1.034 177.133 176.094 0.007 0.000 1.047 112 V CA 2.113 64.417 62.300 0.005 0.000 1.035 112 V CB -0.476 31.350 31.823 0.005 0.000 0.658 112 V HN 0.881 nan 8.190 nan 0.000 0.452 113 D N -0.002 120.406 120.400 0.013 0.000 2.493 113 D HA 0.227 4.867 4.640 -0.001 0.000 0.235 113 D C 1.057 177.369 176.300 0.020 0.000 1.117 113 D CA -0.068 53.941 54.000 0.016 0.000 0.930 113 D CB 0.789 41.600 40.800 0.019 0.000 1.010 113 D HN 0.166 nan 8.370 nan 0.000 0.514 114 L N 1.954 123.186 121.223 0.015 0.000 2.042 114 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 114 L C 2.307 179.191 176.870 0.023 0.000 1.076 114 L CA 1.072 55.921 54.840 0.016 0.000 0.749 114 L CB -0.276 41.786 42.059 0.005 0.000 0.893 114 L HN 0.347 nan 8.230 nan 0.000 0.432 115 Q N 0.200 120.013 119.800 0.022 0.000 2.167 115 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 115 Q C 2.152 178.176 176.000 0.040 0.000 0.970 115 Q CA 1.849 57.669 55.803 0.029 0.000 0.855 115 Q CB -0.208 28.544 28.738 0.023 0.000 0.911 115 Q HN 0.446 nan 8.270 nan 0.000 0.438 116 A N 0.033 122.876 122.820 0.039 0.000 1.930 116 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 116 A C 2.000 179.623 177.584 0.066 0.000 1.175 116 A CA 1.689 53.754 52.037 0.047 0.000 0.627 116 A CB -0.655 18.368 19.000 0.038 0.000 0.815 116 A HN 0.461 nan 8.150 nan 0.000 0.443 117 E N -0.108 120.131 120.200 0.065 0.000 2.077 117 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 117 E C 1.814 178.485 176.600 0.118 0.000 0.989 117 E CA 1.851 58.304 56.400 0.088 0.000 0.800 117 E CB -0.851 28.888 29.700 0.065 0.000 0.746 117 E HN 0.537 nan 8.360 nan 0.000 0.452 118 C N 1.016 120.368 119.300 0.087 0.000 2.453 118 C HA -0.079 4.381 4.460 -0.001 0.000 0.277 118 C C 2.119 177.204 174.990 0.159 0.000 1.262 118 C CA 0.913 59.996 59.018 0.107 0.000 1.718 118 C CB -0.936 26.841 27.740 0.063 0.000 2.031 118 C HN 0.507 nan 8.230 nan 0.000 0.480 119 D N 1.076 121.543 120.400 0.111 0.000 2.144 119 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 119 D C 2.232 178.598 176.300 0.108 0.000 0.984 119 D CA 1.586 55.643 54.000 0.095 0.000 0.834 119 D CB -0.502 40.335 40.800 0.062 0.000 0.955 119 D HN 0.512 nan 8.370 nan 0.000 0.465 120 A N 0.018 122.914 122.820 0.127 0.000 1.969 120 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 120 A C 1.991 179.675 177.584 0.167 0.000 1.169 120 A CA 0.604 52.714 52.037 0.122 0.000 0.635 120 A CB -0.764 18.310 19.000 0.123 0.000 0.810 120 A HN 0.174 nan 8.150 nan 0.000 0.445 121 F N 0.891 120.878 119.950 0.062 0.000 2.146 121 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 121 F C 2.331 178.155 175.800 0.040 0.000 1.096 121 F CA 1.833 59.886 58.000 0.089 0.000 1.275 121 F CB -0.032 39.042 39.000 0.123 0.000 1.008 121 F HN 0.231 nan 8.300 nan 0.000 0.480 122 E N 0.129 120.416 120.200 0.145 0.000 2.110 122 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 122 E C 2.065 178.621 176.600 -0.073 0.000 0.988 122 E CA 1.400 57.805 56.400 0.009 0.000 0.804 122 E CB -0.305 29.428 29.700 0.054 0.000 0.745 122 E HN 0.469 nan 8.360 nan 0.000 0.458 123 E N 0.652 120.834 120.200 -0.029 0.000 2.110 123 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 123 E C 1.947 178.490 176.600 -0.094 0.000 0.988 123 E CA 0.909 57.282 56.400 -0.045 0.000 0.804 123 E CB 0.110 29.806 29.700 -0.007 0.000 0.745 123 E HN -0.022 nan 8.360 nan 0.000 0.458 124 K N 0.184 120.507 120.400 -0.127 0.000 2.057 124 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 124 K C 2.168 178.626 176.600 -0.236 0.000 1.049 124 K CA 0.912 57.101 56.287 -0.163 0.000 0.931 124 K CB -0.405 31.958 32.500 -0.228 0.000 0.714 124 K HN 0.255 nan 8.250 nan 0.000 0.440 125 I N 1.124 121.393 120.570 -0.501 0.000 2.163 125 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 125 I C 2.635 178.521 176.117 -0.385 0.000 1.085 125 I CA 1.284 62.096 61.300 -0.813 0.000 1.347 125 I CB -0.247 37.292 38.000 -0.769 0.000 1.044 125 I HN 0.198 nan 8.210 nan 0.000 0.408 126 K N 1.373 121.635 120.400 -0.231 0.000 2.057 126 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 126 K C 2.189 178.733 176.600 -0.094 0.000 1.049 126 K CA 1.537 57.745 56.287 -0.131 0.000 0.931 126 K CB -0.122 32.327 32.500 -0.084 0.000 0.714 126 K HN 0.288 nan 8.250 nan 0.000 0.440 127 A N 0.795 123.564 122.820 -0.086 0.000 1.972 127 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 127 A C 2.153 179.717 177.584 -0.032 0.000 1.169 127 A CA 1.696 53.705 52.037 -0.048 0.000 0.635 127 A CB -0.556 18.419 19.000 -0.043 0.000 0.810 127 A HN 0.472 nan 8.150 nan 0.000 0.446 128 A N -1.894 120.902 122.820 -0.040 0.000 2.208 128 A HA 0.408 4.727 4.320 -0.001 0.000 0.209 128 A C 1.713 179.296 177.584 -0.002 0.000 1.161 128 A CA 1.208 53.251 52.037 0.010 0.000 0.782 128 A CB -0.804 18.270 19.000 0.122 0.000 0.816 128 A HN 1.877 nan 8.150 nan 0.000 0.477 129 G N -2.400 106.376 108.800 -0.039 0.000 2.130 129 G HA2 0.308 4.267 3.960 -0.001 0.000 0.216 129 G HA3 0.308 4.267 3.960 -0.001 0.000 0.216 129 G C 1.232 176.099 174.900 -0.056 0.000 0.999 129 G CA 0.342 45.427 45.100 -0.025 0.000 0.686 129 G HN 2.388 nan 8.290 nan 0.000 0.515 130 G N -1.159 107.569 108.800 -0.121 0.000 2.757 130 G HA2 0.185 4.145 3.960 -0.001 0.000 0.638 130 G HA3 0.185 4.145 3.960 -0.001 0.000 0.638 130 G C -0.405 174.394 174.900 -0.169 0.000 1.344 130 G CA -0.321 44.696 45.100 -0.138 0.000 0.855 130 G HN 1.121 nan 8.290 nan 0.000 0.537 131 I N 1.058 121.544 120.570 -0.141 0.000 2.336 131 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 131 I C 1.314 177.347 176.117 -0.141 0.000 0.991 131 I CA -0.240 60.971 61.300 -0.149 0.000 1.227 131 I CB 1.197 39.156 38.000 -0.069 0.000 1.366 131 I HN 0.886 nan 8.210 nan 0.000 0.466 132 E N 5.765 125.777 120.200 -0.313 0.000 2.072 132 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 132 E C -0.224 176.225 176.600 -0.253 0.000 0.982 132 E CA 1.228 57.381 56.400 -0.412 0.000 0.803 132 E CB 0.260 29.334 29.700 -1.043 0.000 0.755 132 E HN 0.448 nan 8.360 nan 0.000 0.453 133 L N 0.504 121.593 121.223 -0.224 0.000 2.482 133 L HA 0.433 4.772 4.340 -0.001 0.000 0.269 133 L C -1.864 175.035 176.870 0.048 0.000 0.967 133 L CA -0.652 54.190 54.840 0.003 0.000 0.851 133 L CB 1.479 43.617 42.059 0.131 0.000 1.242 133 L HN -0.067 nan 8.230 nan 0.000 0.404 134 F N 5.434 125.373 119.950 -0.018 0.000 2.388 134 F HA 0.651 5.177 4.527 -0.001 0.000 0.358 134 F C -0.378 175.378 175.800 -0.074 0.000 1.122 134 F CA -0.597 57.389 58.000 -0.023 0.000 1.056 134 F CB 1.538 40.510 39.000 -0.046 0.000 1.155 134 F HN 0.245 nan 8.300 nan 0.000 0.461 135 V N 5.537 125.623 119.914 0.287 0.000 2.439 135 V HA 0.818 4.938 4.120 -0.001 0.000 0.282 135 V C 0.399 176.592 176.094 0.164 0.000 1.039 135 V CA -0.168 62.212 62.300 0.133 0.000 0.913 135 V CB 0.833 32.681 31.823 0.042 0.000 0.983 135 V HN 0.917 nan 8.190 nan 0.000 0.460 136 G N 2.372 111.161 108.800 -0.020 0.000 2.921 136 G HA2 0.838 4.798 3.960 -0.001 0.000 0.291 136 G HA3 0.838 4.798 3.960 -0.001 0.000 0.291 136 G C -0.506 174.334 174.900 -0.100 0.000 1.370 136 G CA -0.130 44.931 45.100 -0.064 0.000 0.847 136 G HN 1.039 nan 8.290 nan 0.000 0.532 137 G N -1.587 107.165 108.800 -0.078 0.000 3.022 137 G HA2 0.633 4.592 3.960 -0.001 0.000 0.284 137 G HA3 0.633 4.592 3.960 -0.001 0.000 0.284 137 G C -1.699 173.219 174.900 0.029 0.000 1.375 137 G CA -0.641 44.442 45.100 -0.030 0.000 0.902 137 G HN 0.924 nan 8.290 nan 0.000 0.538 138 I N 0.060 120.676 120.570 0.077 0.000 2.582 138 I HA 0.656 4.825 4.170 -0.001 0.000 0.292 138 I C 0.545 176.729 176.117 0.110 0.000 1.066 138 I CA -0.775 60.606 61.300 0.135 0.000 1.053 138 I CB 1.833 39.910 38.000 0.129 0.000 1.241 138 I HN 0.727 nan 8.210 nan 0.000 0.421 139 G N 5.672 114.510 108.800 0.063 0.000 2.547 139 G HA2 0.371 4.330 3.960 -0.001 0.000 0.291 139 G HA3 0.371 4.330 3.960 -0.001 0.000 0.291 139 G C -2.288 172.563 174.900 -0.080 0.000 1.211 139 G CA -1.165 43.788 45.100 -0.245 0.000 0.950 139 G HN 0.485 nan 8.290 nan 0.000 0.504 140 P HA -0.016 nan 4.420 nan 0.000 0.225 140 P C 0.835 178.255 177.300 0.200 0.000 1.148 140 P CA 1.131 64.303 63.100 0.120 0.000 0.779 140 P CB 0.260 32.036 31.700 0.126 0.000 0.780 141 D N -2.172 118.238 120.400 0.016 0.000 2.342 141 D HA 0.128 4.767 4.640 -0.001 0.000 0.221 141 D C 1.312 177.596 176.300 -0.025 0.000 1.101 141 D CA 0.135 54.084 54.000 -0.084 0.000 0.837 141 D CB -0.889 39.791 40.800 -0.199 0.000 0.938 141 D HN 0.138 nan 8.370 nan 0.000 0.508 142 G N 1.398 110.343 108.800 0.242 0.000 2.155 142 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.257 142 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.257 142 G C 0.261 175.315 174.900 0.256 0.000 0.983 142 G CA 0.469 45.790 45.100 0.369 0.000 0.676 142 G HN 0.870 nan 8.290 nan 0.000 0.528 143 H N -1.384 117.755 119.070 0.115 0.000 2.707 143 H HA 0.590 5.145 4.556 -0.001 0.000 0.359 143 H C -0.010 175.357 175.328 0.065 0.000 1.113 143 H CA -0.553 55.540 56.048 0.074 0.000 1.422 143 H CB 1.463 31.261 29.762 0.059 0.000 1.443 143 H HN 0.271 nan 8.280 nan 0.000 0.591 144 I N 2.891 123.573 120.570 0.187 0.000 2.354 144 I HA 0.436 4.605 4.170 -0.001 0.000 0.292 144 I C 0.591 176.613 176.117 -0.159 0.000 0.989 144 I CA 0.700 62.038 61.300 0.063 0.000 1.188 144 I CB 0.262 38.366 38.000 0.174 0.000 1.342 144 I HN 1.202 nan 8.210 nan 0.000 0.457 145 A N 5.431 128.064 122.820 -0.311 0.000 5.479 145 A HA -0.314 4.005 4.320 -0.001 0.000 0.301 145 A C 0.298 177.394 177.584 -0.814 0.000 1.961 145 A CA 1.711 53.462 52.037 -0.476 0.000 0.716 145 A CB -1.665 17.197 19.000 -0.230 0.000 1.266 145 A HN 0.777 nan 8.150 nan 0.000 0.372 146 F N 1.687 121.457 119.950 -0.300 0.000 2.923 146 F HA 0.291 4.817 4.527 -0.001 0.000 0.314 146 F C 0.817 176.529 175.800 -0.147 0.000 1.196 146 F CA -0.610 57.214 58.000 -0.294 0.000 1.320 146 F CB 0.150 39.061 39.000 -0.148 0.000 0.953 146 F HN 0.338 nan 8.300 nan 0.000 0.505 147 N N 2.314 121.015 118.700 0.001 0.000 2.968 147 N HA 0.022 4.761 4.740 -0.001 0.000 0.271 147 N C 0.224 175.784 175.510 0.083 0.000 1.174 147 N CA 0.075 53.150 53.050 0.041 0.000 1.096 147 N CB 0.361 38.858 38.487 0.016 0.000 1.403 147 N HN 0.238 nan 8.380 nan 0.000 0.522 148 E N 1.128 121.390 120.200 0.104 0.000 2.425 148 E HA 0.113 4.462 4.350 -0.001 0.000 0.258 148 E C -2.093 174.484 176.600 -0.039 0.000 1.151 148 E CA -1.566 54.892 56.400 0.095 0.000 0.958 148 E CB -0.242 29.503 29.700 0.074 0.000 0.968 148 E HN 0.211 nan 8.360 nan 0.000 0.451 149 P HA -0.023 nan 4.420 nan 0.000 0.261 149 P C 0.518 177.635 177.300 -0.304 0.000 1.173 149 P CA 1.484 64.416 63.100 -0.279 0.000 0.760 149 P CB 0.235 31.720 31.700 -0.358 0.000 0.783 150 G N 1.424 109.916 108.800 -0.514 0.000 2.141 150 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.231 150 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.231 150 G C 0.227 174.959 174.900 -0.279 0.000 0.984 150 G CA -0.254 44.448 45.100 -0.664 0.000 0.660 150 G HN 0.549 nan 8.290 nan 0.000 0.525 151 S N -0.015 115.598 115.700 -0.144 0.000 2.562 151 S HA 0.632 5.101 4.470 -0.001 0.000 0.275 151 S C 0.691 175.335 174.600 0.074 0.000 1.281 151 S CA 0.375 58.569 58.200 -0.011 0.000 1.045 151 S CB 1.668 64.866 63.200 -0.003 0.000 0.962 151 S HN 1.036 nan 8.310 nan 0.000 0.503 152 S N 1.963 117.705 115.700 0.071 0.000 2.546 152 S HA 0.087 4.556 4.470 -0.001 0.000 0.290 152 S C 0.990 175.611 174.600 0.035 0.000 1.290 152 S CA -0.515 57.726 58.200 0.068 0.000 1.069 152 S CB -0.194 63.028 63.200 0.037 0.000 0.846 152 S HN 0.620 nan 8.310 nan 0.000 0.495 153 L N 4.505 125.742 121.223 0.023 0.000 2.610 153 L HA 0.063 4.402 4.340 -0.001 0.000 0.232 153 L C 1.169 178.010 176.870 -0.049 0.000 1.149 153 L CA 0.157 54.983 54.840 -0.024 0.000 0.872 153 L CB -0.211 41.828 42.059 -0.033 0.000 0.992 153 L HN 0.765 nan 8.230 nan 0.000 0.447 154 V N -4.732 115.166 119.914 -0.025 0.000 3.078 154 V HA 0.252 4.371 4.120 -0.001 0.000 0.344 154 V C 0.885 176.974 176.094 -0.010 0.000 1.409 154 V CA -0.490 61.795 62.300 -0.025 0.000 1.146 154 V CB -0.195 31.617 31.823 -0.019 0.000 1.126 154 V HN 0.263 nan 8.190 nan 0.000 0.513 155 S N 1.839 117.536 115.700 -0.005 0.000 2.573 155 S HA 0.572 5.041 4.470 -0.001 0.000 0.277 155 S C 0.251 174.859 174.600 0.013 0.000 1.346 155 S CA -0.449 57.756 58.200 0.008 0.000 1.034 155 S CB 1.231 64.438 63.200 0.012 0.000 0.879 155 S HN 0.578 nan 8.310 nan 0.000 0.528 156 R N 0.392 120.907 120.500 0.025 0.000 2.981 156 R HA 0.530 4.869 4.340 -0.001 0.000 0.228 156 R C -0.040 176.294 176.300 0.056 0.000 1.421 156 R CA -0.955 55.170 56.100 0.041 0.000 1.073 156 R CB -0.546 29.779 30.300 0.040 0.000 1.568 156 R HN 0.734 nan 8.270 nan 0.000 0.514 157 T N 3.014 117.621 114.554 0.088 0.000 2.902 157 T HA 0.258 4.607 4.350 -0.001 0.000 0.301 157 T C 0.570 175.310 174.700 0.066 0.000 1.012 157 T CA 0.178 62.338 62.100 0.100 0.000 1.151 157 T CB 0.185 69.159 68.868 0.178 0.000 0.946 157 T HN 0.483 nan 8.240 nan 0.000 0.542 158 R N 0.140 120.667 120.500 0.046 0.000 2.835 158 R HA 0.517 4.856 4.340 -0.001 0.000 0.271 158 R C -1.917 174.394 176.300 0.020 0.000 1.013 158 R CA -0.954 55.164 56.100 0.031 0.000 0.876 158 R CB 0.420 30.737 30.300 0.028 0.000 1.348 158 R HN 0.315 nan 8.270 nan 0.000 0.453 159 V N 1.677 121.597 119.914 0.010 0.000 2.546 159 V HA 0.419 4.538 4.120 -0.001 0.000 0.284 159 V C -0.172 175.918 176.094 -0.008 0.000 1.050 159 V CA -0.313 61.984 62.300 -0.004 0.000 0.981 159 V CB 1.196 33.012 31.823 -0.011 0.000 0.990 159 V HN 0.496 nan 8.190 nan 0.000 0.474 160 K N 2.071 122.458 120.400 -0.022 0.000 2.469 160 K HA 0.506 4.826 4.320 -0.001 0.000 0.254 160 K C -0.659 175.897 176.600 -0.073 0.000 0.939 160 K CA -0.598 55.673 56.287 -0.027 0.000 0.812 160 K CB 2.342 34.849 32.500 0.012 0.000 1.301 160 K HN 0.623 nan 8.250 nan 0.000 0.433 161 T N 2.813 117.330 114.554 -0.063 0.000 2.767 161 T HA 0.365 4.715 4.350 -0.001 0.000 0.288 161 T C 0.580 175.230 174.700 -0.083 0.000 0.963 161 T CA -0.613 61.438 62.100 -0.082 0.000 1.019 161 T CB 0.324 69.156 68.868 -0.059 0.000 0.923 161 T HN 0.233 nan 8.240 nan 0.000 0.468 162 L N 2.825 123.971 121.223 -0.128 0.000 2.490 162 L HA 0.359 4.698 4.340 -0.001 0.000 0.274 162 L C 1.069 177.924 176.870 -0.026 0.000 1.201 162 L CA -0.565 54.221 54.840 -0.091 0.000 0.869 162 L CB 0.001 41.977 42.059 -0.138 0.000 1.123 162 L HN 0.672 nan 8.230 nan 0.000 0.484 163 A N 3.830 126.665 122.820 0.025 0.000 2.246 163 A HA 0.389 4.708 4.320 -0.001 0.000 0.291 163 A C 1.204 178.799 177.584 0.018 0.000 1.103 163 A CA -0.611 51.431 52.037 0.009 0.000 0.844 163 A CB 0.604 19.606 19.000 0.004 0.000 1.136 163 A HN 0.813 nan 8.150 nan 0.000 0.500 164 M N 0.252 119.853 119.600 0.001 0.000 2.073 164 M HA -0.169 4.310 4.480 -0.001 0.000 0.258 164 M C 1.407 177.724 176.300 0.027 0.000 1.070 164 M CA 1.929 57.233 55.300 0.007 0.000 1.103 164 M CB -1.640 30.959 32.600 -0.003 0.000 1.321 164 M HN 0.771 nan 8.290 nan 0.000 0.405 165 D N -0.223 120.192 120.400 0.026 0.000 2.116 165 D HA -0.138 4.502 4.640 -0.001 0.000 0.193 165 D C 1.913 178.261 176.300 0.080 0.000 0.998 165 D CA 1.980 56.005 54.000 0.042 0.000 0.836 165 D CB -0.389 40.422 40.800 0.019 0.000 0.951 165 D HN 0.382 nan 8.370 nan 0.000 0.449 166 T N 1.475 116.098 114.554 0.114 0.000 2.746 166 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 166 T C 2.299 177.122 174.700 0.204 0.000 1.039 166 T CA 0.569 62.803 62.100 0.224 0.000 1.142 166 T CB -0.200 68.879 68.868 0.351 0.000 0.866 166 T HN 0.163 nan 8.240 nan 0.000 0.444 167 I N 0.558 121.199 120.570 0.118 0.000 2.127 167 I HA -0.166 4.003 4.170 -0.001 0.000 0.241 167 I C 2.151 178.317 176.117 0.081 0.000 1.075 167 I CA 1.069 62.412 61.300 0.072 0.000 1.334 167 I CB -0.421 37.583 38.000 0.008 0.000 1.040 167 I HN 0.152 nan 8.210 nan 0.000 0.405 168 L N 0.850 122.113 121.223 0.066 0.000 2.017 168 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 168 L C 2.674 179.585 176.870 0.068 0.000 1.073 168 L CA 2.176 57.048 54.840 0.053 0.000 0.745 168 L CB -1.226 40.856 42.059 0.038 0.000 0.894 168 L HN 0.209 nan 8.230 nan 0.000 0.432 169 A N -0.749 122.131 122.820 0.099 0.000 2.015 169 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 169 A C 1.882 179.545 177.584 0.131 0.000 1.163 169 A CA 1.761 53.860 52.037 0.104 0.000 0.646 169 A CB -0.587 18.501 19.000 0.146 0.000 0.806 169 A HN 0.513 nan 8.150 nan 0.000 0.448 170 N N -0.581 118.261 118.700 0.237 0.000 2.280 170 N HA 0.279 5.018 4.740 -0.001 0.000 0.192 170 N C 1.344 177.077 175.510 0.371 0.000 1.109 170 N CA 0.689 53.986 53.050 0.413 0.000 0.855 170 N CB 0.035 38.889 38.487 0.613 0.000 0.974 170 N HN 0.384 nan 8.380 nan 0.000 0.482 171 A N 1.615 124.548 122.820 0.188 0.000 2.070 171 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 171 A C 2.150 179.818 177.584 0.140 0.000 1.159 171 A CA 0.978 53.114 52.037 0.165 0.000 0.656 171 A CB -0.392 18.652 19.000 0.073 0.000 0.800 171 A HN 0.392 nan 8.150 nan 0.000 0.453 172 R N -1.234 119.256 120.500 -0.016 0.000 2.091 172 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 172 R C 1.116 177.355 176.300 -0.101 0.000 1.136 172 R CA 1.844 57.841 56.100 -0.171 0.000 0.959 172 R CB -0.851 29.172 30.300 -0.461 0.000 0.856 172 R HN 0.423 nan 8.270 nan 0.000 0.437 173 F N 0.263 120.305 119.950 0.154 0.000 2.802 173 F HA 0.206 4.733 4.527 -0.001 0.000 0.300 173 F C 0.205 175.751 175.800 -0.423 0.000 1.168 173 F CA 0.070 58.031 58.000 -0.065 0.000 1.433 173 F CB 0.072 39.031 39.000 -0.068 0.000 1.115 173 F HN -0.130 nan 8.300 nan 0.000 0.582 174 F N 0.451 120.524 119.950 0.206 0.000 2.523 174 F HA 0.291 4.817 4.527 -0.001 0.000 0.322 174 F C 0.026 175.871 175.800 0.076 0.000 1.361 174 F CA -1.414 56.659 58.000 0.122 0.000 1.151 174 F CB -0.235 38.791 39.000 0.043 0.000 1.391 174 F HN -0.064 nan 8.300 nan 0.000 0.566 175 D N 0.282 120.779 120.400 0.163 0.000 2.983 175 D HA -0.230 4.409 4.640 -0.001 0.000 0.225 175 D C 1.650 178.004 176.300 0.090 0.000 1.174 175 D CA 1.497 55.562 54.000 0.108 0.000 0.831 175 D CB -1.175 39.689 40.800 0.107 0.000 1.104 175 D HN 0.874 nan 8.370 nan 0.000 0.421 176 G N 0.128 108.986 108.800 0.096 0.000 2.200 176 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.267 176 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.267 176 G C 0.016 174.952 174.900 0.061 0.000 0.993 176 G CA 0.995 46.131 45.100 0.059 0.000 0.701 176 G HN 0.536 nan 8.290 nan 0.000 0.524 177 E N -0.388 119.864 120.200 0.088 0.000 2.156 177 E HA 0.540 4.889 4.350 -0.001 0.000 0.279 177 E C 1.512 178.136 176.600 0.040 0.000 0.965 177 E CA -0.743 55.691 56.400 0.056 0.000 0.789 177 E CB 1.266 30.998 29.700 0.053 0.000 1.098 177 E HN 0.187 nan 8.360 nan 0.000 0.397 178 L N 1.776 123.005 121.223 0.010 0.000 1.933 178 L HA -0.244 4.096 4.340 -0.001 0.000 0.220 178 L C 2.580 179.409 176.870 -0.068 0.000 1.078 178 L CA 2.146 56.974 54.840 -0.020 0.000 0.773 178 L CB -0.822 41.227 42.059 -0.017 0.000 0.890 178 L HN 0.687 nan 8.230 nan 0.000 0.434 179 T N -2.852 111.666 114.554 -0.060 0.000 3.026 179 T HA -0.158 4.191 4.350 -0.001 0.000 0.271 179 T C 1.524 176.150 174.700 -0.122 0.000 1.149 179 T CA 0.877 62.926 62.100 -0.084 0.000 1.088 179 T CB -0.267 68.568 68.868 -0.056 0.000 0.857 179 T HN 0.234 nan 8.240 nan 0.000 0.551 180 K N 0.724 121.050 120.400 -0.123 0.000 2.314 180 K HA 0.214 4.533 4.320 -0.001 0.000 0.198 180 K C 0.629 176.944 176.600 -0.475 0.000 1.045 180 K CA 0.080 56.276 56.287 -0.152 0.000 0.988 180 K CB 0.051 32.563 32.500 0.021 0.000 0.783 180 K HN 0.355 nan 8.250 nan 0.000 0.484 181 V N 4.256 123.823 119.914 -0.577 0.000 2.572 181 V HA 0.062 4.181 4.120 -0.001 0.000 0.291 181 V C -2.205 173.437 176.094 -0.753 0.000 1.039 181 V CA -1.517 60.169 62.300 -1.024 0.000 1.055 181 V CB 0.400 31.901 31.823 -0.536 0.000 0.969 181 V HN 0.054 nan 8.190 nan 0.000 0.482 182 P HA 0.035 nan 4.420 nan 0.000 0.262 182 P C 1.003 178.104 177.300 -0.331 0.000 1.182 182 P CA 0.435 63.201 63.100 -0.556 0.000 0.761 182 P CB 0.423 31.747 31.700 -0.626 0.000 0.795 183 T N 2.007 116.424 114.554 -0.228 0.000 2.821 183 T HA -0.034 4.315 4.350 -0.001 0.000 0.267 183 T C 0.922 175.533 174.700 -0.149 0.000 1.046 183 T CA 1.434 63.436 62.100 -0.163 0.000 1.139 183 T CB -0.199 68.595 68.868 -0.124 0.000 0.871 183 T HN 0.367 nan 8.240 nan 0.000 0.454 184 M N -0.824 118.692 119.600 -0.140 0.000 2.755 184 M HA 0.693 5.173 4.480 -0.001 0.000 0.298 184 M C -1.179 175.035 176.300 -0.144 0.000 1.251 184 M CA -1.095 54.122 55.300 -0.139 0.000 0.817 184 M CB 2.499 35.043 32.600 -0.094 0.000 1.760 184 M HN 0.015 nan 8.290 nan 0.000 0.473 185 A N 0.943 123.655 122.820 -0.180 0.000 2.606 185 A HA 0.840 5.159 4.320 -0.001 0.000 0.293 185 A C -1.764 175.789 177.584 -0.053 0.000 1.082 185 A CA -0.748 51.190 52.037 -0.164 0.000 0.685 185 A CB 1.473 20.185 19.000 -0.479 0.000 1.284 185 A HN 0.788 nan 8.150 nan 0.000 0.408 186 L N 1.145 122.366 121.223 -0.004 0.000 2.289 186 L HA 0.720 5.059 4.340 -0.001 0.000 0.285 186 L C 0.258 177.153 176.870 0.042 0.000 1.049 186 L CA -0.297 54.542 54.840 -0.001 0.000 0.804 186 L CB 1.685 43.722 42.059 -0.036 0.000 1.195 186 L HN 0.797 nan 8.230 nan 0.000 0.428 187 T N 1.889 116.470 114.554 0.045 0.000 2.956 187 T HA 0.448 4.798 4.350 -0.001 0.000 0.312 187 T C -0.506 174.226 174.700 0.054 0.000 1.151 187 T CA -0.555 61.588 62.100 0.072 0.000 1.024 187 T CB 1.557 70.515 68.868 0.149 0.000 1.140 187 T HN 0.356 nan 8.240 nan 0.000 0.473 188 V N 2.674 122.636 119.914 0.080 0.000 3.096 188 V HA 0.760 4.879 4.120 -0.001 0.000 0.306 188 V C 1.079 177.205 176.094 0.053 0.000 1.088 188 V CA 0.055 62.433 62.300 0.130 0.000 1.129 188 V CB 0.024 31.977 31.823 0.218 0.000 1.014 188 V HN 1.036 nan 8.190 nan 0.000 0.486 189 G N 1.100 109.930 108.800 0.050 0.000 2.547 189 G HA2 0.427 4.387 3.960 -0.001 0.000 0.291 189 G HA3 0.427 4.387 3.960 -0.001 0.000 0.291 189 G C 0.685 175.573 174.900 -0.019 0.000 1.211 189 G CA -0.185 44.924 45.100 0.016 0.000 0.950 189 G HN 0.845 nan 8.290 nan 0.000 0.504 190 V N 1.123 121.017 119.914 -0.033 0.000 2.358 190 V HA -0.084 4.035 4.120 -0.001 0.000 0.246 190 V C 3.035 179.079 176.094 -0.084 0.000 1.047 190 V CA 2.394 64.647 62.300 -0.079 0.000 1.035 190 V CB -0.955 30.805 31.823 -0.104 0.000 0.658 190 V HN 0.831 nan 8.190 nan 0.000 0.452 191 G N -0.194 108.578 108.800 -0.046 0.000 2.422 191 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 191 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 191 G C 1.673 176.578 174.900 0.008 0.000 1.146 191 G CA 1.522 46.608 45.100 -0.023 0.000 0.769 191 G HN 0.479 nan 8.290 nan 0.000 0.547 192 T N 0.959 115.522 114.554 0.015 0.000 2.684 192 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 192 T C 2.522 177.248 174.700 0.043 0.000 1.036 192 T CA 1.393 63.521 62.100 0.045 0.000 1.148 192 T CB -0.285 68.632 68.868 0.082 0.000 0.863 192 T HN 0.089 nan 8.240 nan 0.000 0.436 193 V N 1.480 121.361 119.914 -0.055 0.000 2.453 193 V HA -0.083 4.036 4.120 -0.001 0.000 0.247 193 V C 2.565 178.740 176.094 0.135 0.000 1.048 193 V CA 1.117 63.321 62.300 -0.160 0.000 1.049 193 V CB -0.578 31.072 31.823 -0.289 0.000 0.672 193 V HN 0.425 nan 8.190 nan 0.000 0.457 194 M N -0.153 119.546 119.600 0.165 0.000 2.279 194 M HA -0.152 4.327 4.480 -0.001 0.000 0.264 194 M C 1.657 178.135 176.300 0.297 0.000 1.062 194 M CA 1.399 56.869 55.300 0.284 0.000 1.099 194 M CB -1.071 31.570 32.600 0.069 0.000 1.394 194 M HN 0.353 nan 8.290 nan 0.000 0.426 195 D N 0.752 121.253 120.400 0.168 0.000 2.348 195 D HA 0.096 4.735 4.640 -0.001 0.000 0.216 195 D C 0.651 177.047 176.300 0.160 0.000 0.970 195 D CA 0.230 54.305 54.000 0.124 0.000 0.889 195 D CB -0.001 40.837 40.800 0.063 0.000 0.912 195 D HN 0.208 nan 8.370 nan 0.000 0.524 196 A N 0.379 123.344 122.820 0.242 0.000 2.445 196 A HA 0.120 4.439 4.320 -0.001 0.000 0.242 196 A C 1.311 179.059 177.584 0.273 0.000 1.075 196 A CA -0.211 51.964 52.037 0.230 0.000 0.777 196 A CB 0.475 19.645 19.000 0.283 0.000 1.013 196 A HN 0.028 nan 8.150 nan 0.000 0.493 197 R N -0.014 120.577 120.500 0.152 0.000 2.120 197 R HA -0.034 4.306 4.340 -0.001 0.000 0.234 197 R C 0.599 177.045 176.300 0.242 0.000 1.123 197 R CA 1.687 57.873 56.100 0.142 0.000 0.975 197 R CB 0.120 30.459 30.300 0.065 0.000 0.866 197 R HN 0.856 nan 8.270 nan 0.000 0.446 198 E N -0.198 120.131 120.200 0.215 0.000 2.343 198 E HA 0.328 4.677 4.350 -0.001 0.000 0.278 198 E C -1.705 174.916 176.600 0.036 0.000 0.910 198 E CA -0.640 55.877 56.400 0.195 0.000 0.757 198 E CB 2.164 31.969 29.700 0.176 0.000 1.218 198 E HN -0.202 nan 8.360 nan 0.000 0.435 199 V N 4.515 124.323 119.914 -0.177 0.000 2.588 199 V HA 0.463 4.583 4.120 -0.001 0.000 0.304 199 V C -0.394 175.486 176.094 -0.356 0.000 1.042 199 V CA -0.689 61.399 62.300 -0.354 0.000 0.877 199 V CB 1.680 33.015 31.823 -0.813 0.000 0.996 199 V HN 0.802 nan 8.190 nan 0.000 0.425 200 M N 6.352 125.797 119.600 -0.257 0.000 2.134 200 M HA 0.601 5.081 4.480 -0.001 0.000 0.310 200 M C -1.813 174.292 176.300 -0.325 0.000 0.966 200 M CA -0.459 54.691 55.300 -0.250 0.000 0.922 200 M CB 1.072 33.670 32.600 -0.004 0.000 1.537 200 M HN 0.424 nan 8.290 nan 0.000 0.424 201 I N 6.555 126.824 120.570 -0.502 0.000 2.354 201 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 201 I C -0.621 175.375 176.117 -0.201 0.000 0.989 201 I CA -0.588 60.476 61.300 -0.393 0.000 1.188 201 I CB 1.246 38.915 38.000 -0.551 0.000 1.342 201 I HN 0.775 nan 8.210 nan 0.000 0.457 202 L N 7.329 128.486 121.223 -0.111 0.000 2.275 202 L HA 0.531 4.870 4.340 -0.001 0.000 0.288 202 L C -0.659 176.206 176.870 -0.007 0.000 1.046 202 L CA -0.591 54.215 54.840 -0.056 0.000 0.805 202 L CB 1.103 43.130 42.059 -0.054 0.000 1.193 202 L HN 0.388 nan 8.230 nan 0.000 0.426 203 I N 2.409 122.985 120.570 0.011 0.000 2.478 203 I HA 0.478 4.647 4.170 -0.001 0.000 0.287 203 I C -0.025 176.114 176.117 0.035 0.000 1.042 203 I CA -0.187 61.127 61.300 0.025 0.000 1.067 203 I CB 2.194 40.210 38.000 0.027 0.000 1.233 203 I HN 0.533 nan 8.210 nan 0.000 0.431 204 T N 1.783 116.376 114.554 0.065 0.000 2.912 204 T HA 0.921 5.271 4.350 -0.001 0.000 0.299 204 T C -0.173 174.566 174.700 0.065 0.000 1.052 204 T CA -0.601 61.577 62.100 0.129 0.000 0.996 204 T CB 1.764 70.846 68.868 0.356 0.000 1.070 204 T HN 1.531 nan 8.240 nan 0.000 0.465 205 G N 0.313 109.166 108.800 0.088 0.000 2.784 205 G HA2 0.401 4.361 3.960 -0.001 0.000 0.686 205 G HA3 0.401 4.361 3.960 -0.001 0.000 0.686 205 G C 0.624 175.541 174.900 0.028 0.000 1.156 205 G CA -0.374 44.798 45.100 0.120 0.000 0.757 205 G HN 1.575 nan 8.290 nan 0.000 0.642 206 A N 1.592 124.498 122.820 0.144 0.000 2.070 206 A HA 0.011 4.331 4.320 -0.001 0.000 0.220 206 A C 1.929 179.579 177.584 0.110 0.000 1.159 206 A CA 2.235 54.334 52.037 0.103 0.000 0.656 206 A CB -0.665 18.400 19.000 0.109 0.000 0.800 206 A HN 1.787 nan 8.150 nan 0.000 0.453 207 H N -1.452 117.655 119.070 0.061 0.000 2.559 207 H HA 0.124 4.680 4.556 -0.001 0.000 0.273 207 H C 0.599 175.987 175.328 0.100 0.000 1.000 207 H CA 1.211 57.301 56.048 0.071 0.000 1.195 207 H CB -0.050 29.744 29.762 0.054 0.000 1.368 207 H HN 0.281 nan 8.280 nan 0.000 0.592 208 K N 0.441 120.663 120.400 -0.298 0.000 2.358 208 K HA 0.337 4.657 4.320 -0.001 0.000 0.200 208 K C 1.997 178.585 176.600 -0.019 0.000 1.030 208 K CA 0.559 56.747 56.287 -0.165 0.000 1.097 208 K CB 0.604 32.950 32.500 -0.256 0.000 0.862 208 K HN 0.280 nan 8.250 nan 0.000 0.534 209 A N 0.950 123.779 122.820 0.015 0.000 1.883 209 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 209 A C 2.025 179.667 177.584 0.096 0.000 1.186 209 A CA 1.378 53.443 52.037 0.047 0.000 0.624 209 A CB -0.732 18.303 19.000 0.057 0.000 0.822 209 A HN 0.306 nan 8.150 nan 0.000 0.444 210 F N 0.588 120.540 119.950 0.003 0.000 2.134 210 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 210 F C 2.555 178.351 175.800 -0.008 0.000 1.097 210 F CA 1.308 59.313 58.000 0.009 0.000 1.264 210 F CB -0.160 38.847 39.000 0.012 0.000 1.001 210 F HN 0.266 nan 8.300 nan 0.000 0.479 211 A N 0.489 123.336 122.820 0.045 0.000 1.902 211 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 211 A C 2.296 179.801 177.584 -0.132 0.000 1.181 211 A CA 1.587 53.620 52.037 -0.006 0.000 0.623 211 A CB -1.129 17.995 19.000 0.205 0.000 0.818 211 A HN 0.541 nan 8.150 nan 0.000 0.443 212 L N -1.517 119.654 121.223 -0.086 0.000 2.046 212 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 212 L C 2.577 179.308 176.870 -0.232 0.000 1.077 212 L CA 2.325 57.088 54.840 -0.127 0.000 0.747 212 L CB -0.526 41.479 42.059 -0.090 0.000 0.896 212 L HN 0.661 nan 8.230 nan 0.000 0.432 213 Y N 0.955 121.053 120.300 -0.336 0.000 2.128 213 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 213 Y C 2.544 178.140 175.900 -0.506 0.000 1.154 213 Y CA 1.707 59.576 58.100 -0.385 0.000 1.149 213 Y CB -0.218 38.007 38.460 -0.392 0.000 0.976 213 Y HN -0.007 nan 8.280 nan 0.000 0.505 214 K N 0.524 120.331 120.400 -0.989 0.000 2.097 214 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 214 K C 2.347 178.525 176.600 -0.703 0.000 1.049 214 K CA 1.227 56.794 56.287 -1.199 0.000 0.933 214 K CB -0.816 30.572 32.500 -1.852 0.000 0.717 214 K HN 0.503 nan 8.250 nan 0.000 0.442 215 A N 1.266 123.833 122.820 -0.422 0.000 1.968 215 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 215 A C 1.983 179.420 177.584 -0.244 0.000 1.169 215 A CA 1.347 53.272 52.037 -0.186 0.000 0.638 215 A CB -0.297 18.689 19.000 -0.023 0.000 0.812 215 A HN 0.442 nan 8.150 nan 0.000 0.446 216 I N -5.150 115.196 120.570 -0.374 0.000 4.327 216 I HA 0.391 4.561 4.170 -0.001 0.000 0.331 216 I C 1.471 177.398 176.117 -0.316 0.000 1.348 216 I CA 0.755 61.834 61.300 -0.369 0.000 1.152 216 I CB 0.494 38.158 38.000 -0.560 0.000 1.151 216 I HN 0.202 nan 8.210 nan 0.000 0.410 217 E N 1.683 121.629 120.200 -0.422 0.000 2.244 217 E HA 0.172 4.521 4.350 -0.001 0.000 0.196 217 E C 0.689 177.040 176.600 -0.416 0.000 0.939 217 E CA 0.119 56.291 56.400 -0.379 0.000 0.884 217 E CB 0.454 29.920 29.700 -0.390 0.000 0.850 217 E HN 0.514 nan 8.360 nan 0.000 0.481 218 E N -0.222 119.621 120.200 -0.595 0.000 2.322 218 E HA 0.351 4.700 4.350 -0.001 0.000 0.257 218 E C 0.023 176.470 176.600 -0.256 0.000 1.155 218 E CA -0.360 55.787 56.400 -0.422 0.000 0.936 218 E CB 1.161 30.542 29.700 -0.532 0.000 1.130 218 E HN 0.203 nan 8.360 nan 0.000 0.465 219 G N -0.311 108.397 108.800 -0.154 0.000 2.563 219 G HA2 0.236 4.196 3.960 -0.001 0.000 0.283 219 G HA3 0.236 4.196 3.960 -0.001 0.000 0.283 219 G C -0.335 174.538 174.900 -0.044 0.000 1.309 219 G CA -0.633 44.416 45.100 -0.086 0.000 1.022 219 G HN 0.288 nan 8.290 nan 0.000 0.501 220 V N 1.867 121.769 119.914 -0.020 0.000 2.493 220 V HA 0.112 4.232 4.120 -0.001 0.000 0.292 220 V C 0.209 176.323 176.094 0.033 0.000 1.016 220 V CA 0.145 62.447 62.300 0.004 0.000 1.097 220 V CB 0.236 32.052 31.823 -0.010 0.000 0.947 220 V HN 0.700 nan 8.190 nan 0.000 0.479 221 N N 2.992 121.747 118.700 0.092 0.000 2.455 221 N HA 0.191 4.930 4.740 -0.001 0.000 0.285 221 N C 0.510 176.166 175.510 0.242 0.000 1.080 221 N CA -0.616 52.536 53.050 0.169 0.000 0.932 221 N CB 1.522 40.160 38.487 0.252 0.000 1.610 221 N HN 0.818 nan 8.380 nan 0.000 0.493 222 H N 2.033 121.127 119.070 0.041 0.000 2.567 222 H HA 0.092 4.648 4.556 -0.000 0.000 0.276 222 H C 0.720 176.031 175.328 -0.028 0.000 1.016 222 H CA 0.259 56.311 56.048 0.008 0.000 1.186 222 H CB 0.375 30.132 29.762 -0.008 0.000 1.351 222 H HN 0.297 nan 8.280 nan 0.000 0.605 223 M N -0.021 119.617 119.600 0.062 0.000 2.447 223 M HA 0.010 4.489 4.480 -0.001 0.000 0.264 223 M C -0.509 175.426 176.300 -0.608 0.000 1.095 223 M CA 0.580 55.685 55.300 -0.324 0.000 1.125 223 M CB -0.331 32.121 32.600 -0.247 0.000 1.389 223 M HN 0.453 nan 8.290 nan 0.000 0.459 224 W N 0.601 121.923 121.300 0.036 0.000 2.423 224 W HA 0.272 4.930 4.660 -0.002 0.000 0.286 224 W C 1.322 177.867 176.519 0.043 0.000 1.001 224 W CA -0.502 56.860 57.345 0.028 0.000 1.643 224 W CB -0.379 29.071 29.460 -0.017 0.000 1.593 224 W HN 0.129 nan 8.180 nan 0.000 0.403 225 T N -3.485 111.169 114.554 0.168 0.000 2.897 225 T HA -0.212 4.137 4.350 -0.001 0.000 0.271 225 T C 1.527 176.314 174.700 0.145 0.000 1.084 225 T CA 1.392 63.566 62.100 0.124 0.000 1.123 225 T CB -0.300 68.615 68.868 0.079 0.000 0.865 225 T HN 0.173 nan 8.240 nan 0.000 0.496 226 V N 2.688 122.757 119.914 0.259 0.000 2.913 226 V HA -0.125 3.994 4.120 -0.001 0.000 0.260 226 V C 2.997 179.305 176.094 0.356 0.000 1.098 226 V CA 1.606 64.148 62.300 0.404 0.000 1.121 226 V CB -0.896 31.157 31.823 0.383 0.000 0.714 226 V HN 0.830 nan 8.190 nan 0.000 0.487 227 S N 1.038 116.857 115.700 0.199 0.000 2.469 227 S HA -0.131 4.338 4.470 -0.001 0.000 0.238 227 S C 2.044 176.671 174.600 0.046 0.000 0.998 227 S CA 1.117 59.386 58.200 0.114 0.000 0.957 227 S CB -0.392 62.855 63.200 0.078 0.000 0.764 227 S HN 0.574 nan 8.310 nan 0.000 0.514 228 A N 1.184 123.957 122.820 -0.079 0.000 1.978 228 A HA 0.095 4.415 4.320 -0.001 0.000 0.220 228 A C 1.667 179.069 177.584 -0.303 0.000 1.170 228 A CA 1.134 53.015 52.037 -0.259 0.000 0.636 228 A CB -1.115 17.611 19.000 -0.457 0.000 0.810 228 A HN 0.621 nan 8.150 nan 0.000 0.448 229 F N 0.248 120.260 119.950 0.103 0.000 2.722 229 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 229 F C 2.338 178.240 175.800 0.171 0.000 1.175 229 F CA 0.958 59.035 58.000 0.129 0.000 1.462 229 F CB -0.303 38.735 39.000 0.063 0.000 1.111 229 F HN 0.322 nan 8.300 nan 0.000 0.592 230 Q N -0.016 119.909 119.800 0.208 0.000 2.364 230 Q HA -0.155 4.184 4.340 -0.001 0.000 0.207 230 Q C 1.172 177.246 176.000 0.124 0.000 0.970 230 Q CA 0.929 56.823 55.803 0.151 0.000 0.888 230 Q CB -0.139 28.639 28.738 0.067 0.000 0.951 230 Q HN 0.568 nan 8.270 nan 0.000 0.469 231 Q N -0.395 119.466 119.800 0.102 0.000 2.175 231 Q HA 0.095 4.435 4.340 -0.001 0.000 0.225 231 Q C -0.409 175.654 176.000 0.104 0.000 0.837 231 Q CA -0.150 55.696 55.803 0.071 0.000 1.032 231 Q CB 0.666 29.412 28.738 0.015 0.000 1.137 231 Q HN 0.232 nan 8.270 nan 0.000 0.483 232 H N 1.550 120.681 119.070 0.101 0.000 2.463 232 H HA 0.180 4.736 4.556 0.000 0.000 0.332 232 H C -1.722 173.677 175.328 0.119 0.000 1.127 232 H CA -1.916 54.212 56.048 0.132 0.000 1.238 232 H CB 1.944 31.867 29.762 0.268 0.000 1.478 232 H HN -0.012 nan 8.280 nan 0.000 0.499 233 P HA 0.000 nan 4.420 nan 0.000 0.229 233 P C 0.225 177.608 177.300 0.138 0.000 1.160 233 P CA 0.613 63.701 63.100 -0.019 0.000 0.777 233 P CB 0.953 32.589 31.700 -0.105 0.000 0.814 234 R N 0.006 120.723 120.500 0.362 0.000 2.855 234 R HA 0.328 4.668 4.340 -0.001 0.000 0.261 234 R C -1.188 175.286 176.300 0.290 0.000 1.826 234 R CA -0.078 56.215 56.100 0.322 0.000 1.435 234 R CB 0.531 30.981 30.300 0.250 0.000 1.383 234 R HN -0.169 nan 8.270 nan 0.000 0.583 235 T N 2.129 116.778 114.554 0.160 0.000 2.829 235 T HA 0.447 4.796 4.350 -0.001 0.000 0.280 235 T C -0.760 173.842 174.700 -0.162 0.000 0.999 235 T CA -0.468 61.559 62.100 -0.120 0.000 0.983 235 T CB 2.090 70.866 68.868 -0.154 0.000 0.968 235 T HN 0.079 nan 8.240 nan 0.000 0.446 236 V N 3.597 123.310 119.914 -0.335 0.000 2.487 236 V HA 0.525 4.644 4.120 -0.001 0.000 0.298 236 V C -1.081 174.720 176.094 -0.488 0.000 1.028 236 V CA -0.893 61.220 62.300 -0.312 0.000 0.860 236 V CB 1.199 32.865 31.823 -0.262 0.000 0.991 236 V HN 0.818 nan 8.190 nan 0.000 0.427 237 F N 3.546 123.313 119.950 -0.306 0.000 2.388 237 F HA 0.581 5.106 4.527 -0.002 0.000 0.358 237 F C 0.089 175.685 175.800 -0.340 0.000 1.122 237 F CA -0.703 57.124 58.000 -0.287 0.000 1.056 237 F CB 1.852 40.682 39.000 -0.283 0.000 1.155 237 F HN 0.189 nan 8.300 nan 0.000 0.461 238 V N 3.744 123.562 119.914 -0.161 0.000 2.347 238 V HA 0.508 4.628 4.120 -0.001 0.000 0.280 238 V C -0.294 175.721 176.094 -0.132 0.000 1.021 238 V CA -0.650 61.505 62.300 -0.241 0.000 0.847 238 V CB 0.831 32.536 31.823 -0.196 0.000 0.990 238 V HN 0.941 nan 8.190 nan 0.000 0.444 239 C N 2.849 122.062 119.300 -0.146 0.000 3.213 239 C HA 0.800 5.259 4.460 -0.001 0.000 0.319 239 C C -0.586 174.362 174.990 -0.071 0.000 1.386 239 C CA -0.982 57.991 59.018 -0.075 0.000 1.494 239 C CB 1.954 29.660 27.740 -0.058 0.000 1.905 239 C HN 0.863 nan 8.230 nan 0.000 0.456 240 D N -0.121 120.270 120.400 -0.015 0.000 2.442 240 D HA 0.261 4.901 4.640 -0.001 0.000 0.254 240 D C 0.720 177.016 176.300 -0.007 0.000 1.069 240 D CA -0.495 53.505 54.000 0.000 0.000 1.017 240 D CB 0.414 41.263 40.800 0.080 0.000 1.172 240 D HN 0.531 nan 8.370 nan 0.000 0.561 241 E N 0.040 120.229 120.200 -0.017 0.000 2.070 241 E HA -0.190 4.160 4.350 -0.001 0.000 0.197 241 E C 1.161 177.769 176.600 0.013 0.000 1.004 241 E CA 1.427 57.818 56.400 -0.015 0.000 0.805 241 E CB -0.170 29.512 29.700 -0.031 0.000 0.744 241 E HN 0.507 nan 8.360 nan 0.000 0.451 242 D N 0.269 120.694 120.400 0.042 0.000 2.221 242 D HA -0.118 4.522 4.640 -0.001 0.000 0.204 242 D C 1.657 177.977 176.300 0.034 0.000 0.982 242 D CA 1.224 55.255 54.000 0.053 0.000 0.857 242 D CB -0.211 40.642 40.800 0.088 0.000 0.934 242 D HN 0.185 nan 8.370 nan 0.000 0.475 243 A N 0.213 123.044 122.820 0.020 0.000 2.168 243 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 243 A C 2.079 179.656 177.584 -0.012 0.000 1.152 243 A CA 1.632 53.666 52.037 -0.005 0.000 0.716 243 A CB -0.482 18.509 19.000 -0.014 0.000 0.794 243 A HN 0.326 nan 8.150 nan 0.000 0.465 244 T N -2.845 111.704 114.554 -0.008 0.000 3.086 244 T HA 0.233 4.582 4.350 -0.001 0.000 0.250 244 T C 1.514 176.215 174.700 0.002 0.000 1.074 244 T CA 0.237 62.330 62.100 -0.011 0.000 0.988 244 T CB -0.477 68.384 68.868 -0.012 0.000 0.988 244 T HN 0.275 nan 8.240 nan 0.000 0.530 245 L N 0.655 121.883 121.223 0.009 0.000 2.129 245 L HA -0.063 4.276 4.340 -0.001 0.000 0.212 245 L C 2.601 179.468 176.870 -0.004 0.000 1.087 245 L CA 1.287 56.132 54.840 0.009 0.000 0.757 245 L CB -0.386 41.684 42.059 0.019 0.000 0.896 245 L HN 0.302 nan 8.230 nan 0.000 0.434 246 E N -0.328 119.870 120.200 -0.003 0.000 2.474 246 E HA 0.190 4.540 4.350 -0.001 0.000 0.195 246 E C 0.632 177.205 176.600 -0.046 0.000 1.039 246 E CA 0.024 56.391 56.400 -0.055 0.000 0.881 246 E CB 0.330 30.003 29.700 -0.045 0.000 0.970 246 E HN 0.420 nan 8.360 nan 0.000 0.486 247 L N 1.160 122.396 121.223 0.022 0.000 2.439 247 L HA 0.178 4.517 4.340 -0.001 0.000 0.261 247 L C 0.860 177.753 176.870 0.038 0.000 1.153 247 L CA -0.262 54.616 54.840 0.062 0.000 0.808 247 L CB 0.546 42.626 42.059 0.034 0.000 1.126 247 L HN -0.298 nan 8.230 nan 0.000 0.460 248 K N 0.432 120.865 120.400 0.056 0.000 2.326 248 K HA 0.085 4.405 4.320 -0.001 0.000 0.275 248 K C 0.953 177.574 176.600 0.035 0.000 1.018 248 K CA -0.438 55.870 56.287 0.035 0.000 0.962 248 K CB 1.504 34.026 32.500 0.036 0.000 0.953 248 K HN 0.341 nan 8.250 nan 0.000 0.475 249 V N 3.313 123.241 119.914 0.023 0.000 2.324 249 V HA -0.308 3.811 4.120 -0.001 0.000 0.250 249 V C 2.420 178.535 176.094 0.036 0.000 1.060 249 V CA 1.873 64.188 62.300 0.025 0.000 1.042 249 V CB -0.486 31.345 31.823 0.014 0.000 0.650 249 V HN 0.820 nan 8.190 nan 0.000 0.450 250 K N -0.436 119.980 120.400 0.028 0.000 2.063 250 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 250 K C 2.128 178.761 176.600 0.055 0.000 1.048 250 K CA 2.079 58.382 56.287 0.027 0.000 0.928 250 K CB -0.275 32.225 32.500 0.000 0.000 0.713 250 K HN 0.546 nan 8.250 nan 0.000 0.442 251 T N 0.599 115.197 114.554 0.073 0.000 2.737 251 T HA -0.096 4.253 4.350 -0.001 0.000 0.265 251 T C 1.883 176.734 174.700 0.252 0.000 1.038 251 T CA 1.365 63.556 62.100 0.153 0.000 1.144 251 T CB -0.115 68.840 68.868 0.145 0.000 0.866 251 T HN 0.005 nan 8.240 nan 0.000 0.434 252 V N 1.120 121.133 119.914 0.164 0.000 2.343 252 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 252 V C 2.504 178.674 176.094 0.127 0.000 1.051 252 V CA 1.559 63.949 62.300 0.150 0.000 1.036 252 V CB -0.481 31.387 31.823 0.075 0.000 0.654 252 V HN 0.301 nan 8.190 nan 0.000 0.451 253 K N -0.613 119.839 120.400 0.088 0.000 2.032 253 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 253 K C 2.078 178.702 176.600 0.039 0.000 1.048 253 K CA 1.850 58.169 56.287 0.052 0.000 0.927 253 K CB -0.663 31.862 32.500 0.042 0.000 0.712 253 K HN 0.545 nan 8.250 nan 0.000 0.441 254 Y N -0.171 120.073 120.300 -0.094 0.000 2.097 254 Y HA -0.254 4.295 4.550 -0.001 0.000 0.282 254 Y C 1.712 177.443 175.900 -0.282 0.000 1.152 254 Y CA 1.788 59.747 58.100 -0.236 0.000 1.136 254 Y CB -0.362 37.865 38.460 -0.389 0.000 0.975 254 Y HN 0.017 nan 8.280 nan 0.000 0.498 255 F N 0.332 120.281 119.950 -0.002 0.000 2.325 255 F HA -0.052 4.473 4.527 -0.002 0.000 0.299 255 F C 2.245 177.985 175.800 -0.100 0.000 1.090 255 F CA 1.301 59.253 58.000 -0.079 0.000 1.392 255 F CB -0.428 38.597 39.000 0.041 0.000 1.053 255 F HN -0.043 nan 8.300 nan 0.000 0.521 256 K N -0.188 120.253 120.400 0.069 0.000 2.148 256 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 256 K C 2.377 178.945 176.600 -0.053 0.000 1.050 256 K CA 1.030 57.325 56.287 0.013 0.000 0.942 256 K CB -0.695 31.811 32.500 0.010 0.000 0.724 256 K HN 0.347 nan 8.250 nan 0.000 0.446 257 G N 0.842 109.568 108.800 -0.123 0.000 2.471 257 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 257 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 257 G C 1.235 175.999 174.900 -0.227 0.000 1.125 257 G CA 0.317 45.315 45.100 -0.171 0.000 0.775 257 G HN 0.140 nan 8.290 nan 0.000 0.548 258 L N 0.368 121.424 121.223 -0.279 0.000 2.607 258 L HA 0.222 4.562 4.340 -0.001 0.000 0.228 258 L C 2.355 179.058 176.870 -0.278 0.000 1.123 258 L CA -0.348 54.272 54.840 -0.367 0.000 0.890 258 L CB 0.036 41.793 42.059 -0.503 0.000 1.103 258 L HN 0.102 nan 8.230 nan 0.000 0.468 259 M N -0.516 119.034 119.600 -0.085 0.000 2.213 259 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 259 M C 2.239 178.557 176.300 0.029 0.000 1.062 259 M CA 1.566 56.876 55.300 0.017 0.000 1.105 259 M CB -0.669 31.944 32.600 0.021 0.000 1.385 259 M HN 0.291 nan 8.290 nan 0.000 0.417 260 L N -0.096 121.113 121.223 -0.024 0.000 2.046 260 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 260 L C 2.287 179.160 176.870 0.004 0.000 1.077 260 L CA 1.467 56.307 54.840 0.000 0.000 0.747 260 L CB -0.698 41.347 42.059 -0.023 0.000 0.896 260 L HN 0.014 nan 8.230 nan 0.000 0.432 261 V N -0.670 119.198 119.914 -0.076 0.000 2.307 261 V HA -0.325 3.795 4.120 -0.001 0.000 0.245 261 V C 2.322 178.448 176.094 0.054 0.000 1.045 261 V CA 2.197 64.455 62.300 -0.070 0.000 1.024 261 V CB -0.863 30.835 31.823 -0.208 0.000 0.651 261 V HN 0.599 nan 8.190 nan 0.000 0.449 262 H N -0.293 118.844 119.070 0.111 0.000 2.491 262 H HA -0.050 4.505 4.556 -0.001 0.000 0.290 262 H C 1.994 177.510 175.328 0.314 0.000 1.050 262 H CA 0.855 57.015 56.048 0.187 0.000 1.309 262 H CB 0.090 29.928 29.762 0.127 0.000 1.392 262 H HN 0.344 nan 8.280 nan 0.000 0.554 263 N N 0.838 119.756 118.700 0.363 0.000 2.512 263 N HA -0.083 4.657 4.740 -0.001 0.000 0.183 263 N C 1.137 176.770 175.510 0.205 0.000 1.073 263 N CA 0.663 53.923 53.050 0.351 0.000 0.911 263 N CB 0.092 38.730 38.487 0.250 0.000 0.964 263 N HN 0.440 nan 8.380 nan 0.000 0.447 264 K N 0.338 120.849 120.400 0.186 0.000 2.362 264 K HA 0.037 4.356 4.320 -0.001 0.000 0.200 264 K C 1.607 178.297 176.600 0.151 0.000 1.046 264 K CA 0.420 56.789 56.287 0.137 0.000 0.952 264 K CB 0.086 32.662 32.500 0.127 0.000 0.753 264 K HN 0.199 nan 8.250 nan 0.000 0.466 265 L N 0.287 121.624 121.223 0.190 0.000 2.313 265 L HA -0.075 4.264 4.340 -0.001 0.000 0.214 265 L C 1.846 178.743 176.870 0.045 0.000 1.119 265 L CA 0.632 55.585 54.840 0.188 0.000 0.809 265 L CB -0.034 42.178 42.059 0.255 0.000 0.933 265 L HN 0.045 nan 8.230 nan 0.000 0.449 266 V N -5.721 114.134 119.914 -0.098 0.000 3.432 266 V HA 0.322 4.442 4.120 -0.001 0.000 0.298 266 V C -0.472 175.561 176.094 -0.102 0.000 1.464 266 V CA -0.341 61.826 62.300 -0.222 0.000 1.046 266 V CB 0.449 31.906 31.823 -0.611 0.000 0.887 266 V HN 0.169 nan 8.190 nan 0.000 0.441 267 D N 2.163 122.550 120.400 -0.022 0.000 2.736 267 D HA 0.486 5.126 4.640 -0.001 0.000 0.243 267 D C -2.738 173.561 176.300 -0.002 0.000 1.304 267 D CA -1.287 52.700 54.000 -0.023 0.000 0.934 267 D CB 2.802 43.602 40.800 -0.001 0.000 1.382 267 D HN 0.224 nan 8.370 nan 0.000 0.571 268 P HA 0.156 nan 4.420 nan 0.000 0.270 268 P C -0.789 176.405 177.300 -0.177 0.000 1.223 268 P CA -0.667 62.330 63.100 -0.171 0.000 0.785 268 P CB 0.894 32.405 31.700 -0.315 0.000 0.923 269 L N 2.648 123.743 121.223 -0.215 0.000 2.265 269 L HA 0.358 4.697 4.340 -0.001 0.000 0.289 269 L C -0.549 176.188 176.870 -0.222 0.000 1.033 269 L CA -0.875 53.869 54.840 -0.161 0.000 0.814 269 L CB -0.081 41.866 42.059 -0.187 0.000 1.203 269 L HN 0.187 nan 8.230 nan 0.000 0.423 270 Y N 2.651 122.864 120.300 -0.146 0.000 2.295 270 Y HA 0.602 5.152 4.550 -0.001 0.000 0.331 270 Y C 0.864 176.675 175.900 -0.149 0.000 1.311 270 Y CA 0.092 58.116 58.100 -0.127 0.000 1.430 270 Y CB 1.300 39.695 38.460 -0.109 0.000 1.339 270 Y HN 0.662 nan 8.280 nan 0.000 0.552 271 S N 0.287 116.011 115.700 0.041 0.000 2.556 271 S HA 0.374 4.843 4.470 -0.001 0.000 0.271 271 S C 0.288 174.885 174.600 -0.005 0.000 1.135 271 S CA -0.787 57.397 58.200 -0.026 0.000 0.858 271 S CB 0.527 63.690 63.200 -0.062 0.000 1.114 271 S HN 0.662 nan 8.310 nan 0.000 0.468 272 I N 0.257 120.813 120.570 -0.024 0.000 3.111 272 I HA 0.282 4.451 4.170 -0.001 0.000 0.272 272 I C 0.627 176.736 176.117 -0.014 0.000 1.268 272 I CA -0.002 61.287 61.300 -0.018 0.000 1.467 272 I CB -0.307 37.679 38.000 -0.022 0.000 1.087 272 I HN 0.354 nan 8.210 nan 0.000 0.467 273 K N 2.722 123.110 120.400 -0.020 0.000 2.380 273 K HA 0.076 4.395 4.320 -0.001 0.000 0.267 273 K C 0.266 176.856 176.600 -0.017 0.000 0.990 273 K CA -0.261 56.014 56.287 -0.021 0.000 0.946 273 K CB 0.447 32.929 32.500 -0.029 0.000 0.937 273 K HN 0.152 nan 8.250 nan 0.000 0.491 274 E N 2.454 122.644 120.200 -0.015 0.000 2.437 274 E HA -0.047 4.302 4.350 -0.001 0.000 0.263 274 E C -0.158 176.432 176.600 -0.017 0.000 1.030 274 E CA 0.418 56.810 56.400 -0.013 0.000 0.934 274 E CB 0.426 30.119 29.700 -0.012 0.000 0.943 274 E HN 0.290 nan 8.360 nan 0.000 0.444 275 K N 1.509 121.900 120.400 -0.014 0.000 2.380 275 K HA -0.034 4.285 4.320 -0.001 0.000 0.267 275 K C 0.386 176.973 176.600 -0.021 0.000 0.990 275 K CA -0.097 56.179 56.287 -0.018 0.000 0.946 275 K CB 0.321 32.813 32.500 -0.013 0.000 0.937 275 K HN 0.368 nan 8.250 nan 0.000 0.491 276 E N 1.082 121.266 120.200 -0.026 0.000 2.376 276 E HA -0.030 4.320 4.350 -0.001 0.000 0.266 276 E C -0.009 176.580 176.600 -0.019 0.000 1.009 276 E CA 0.481 56.867 56.400 -0.024 0.000 0.902 276 E CB 0.882 30.564 29.700 -0.029 0.000 0.972 276 E HN 0.477 nan 8.360 nan 0.000 0.439 277 T N 3.934 118.478 114.554 -0.016 0.000 2.812 277 T HA -0.088 4.261 4.350 -0.001 0.000 0.264 277 T C -0.013 174.679 174.700 -0.014 0.000 1.042 277 T CA 1.055 63.147 62.100 -0.014 0.000 1.140 277 T CB -0.061 68.799 68.868 -0.012 0.000 0.870 277 T HN 0.536 nan 8.240 nan 0.000 0.445 278 E N 2.083 122.275 120.200 -0.014 0.000 1.999 278 E HA 0.098 4.447 4.350 -0.001 0.000 0.296 278 E C -0.542 176.049 176.600 -0.016 0.000 1.187 278 E CA 0.103 56.495 56.400 -0.014 0.000 1.229 278 E CB 0.147 29.839 29.700 -0.013 0.000 1.131 278 E HN 0.088 nan 8.360 nan 0.000 0.478 279 K N 1.456 121.847 120.400 -0.015 0.000 2.507 279 K HA 0.267 4.586 4.320 -0.001 0.000 0.252 279 K C -0.363 176.229 176.600 -0.013 0.000 0.943 279 K CA -0.489 55.788 56.287 -0.016 0.000 0.808 279 K CB 1.902 34.391 32.500 -0.018 0.000 1.142 279 K HN 0.310 nan 8.250 nan 0.000 0.426 280 S N 1.505 117.198 115.700 -0.012 0.000 2.747 280 S HA 0.506 4.976 4.470 -0.001 0.000 0.300 280 S C -0.138 174.457 174.600 -0.009 0.000 1.121 280 S CA -0.478 57.716 58.200 -0.010 0.000 0.995 280 S CB 1.473 64.667 63.200 -0.009 0.000 1.113 280 S HN 0.656 nan 8.310 nan 0.000 0.547 281 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 281 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 281 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 281 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 281 Q HN 0.000 nan 8.270 nan 0.000 0.481