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 2we3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAcPHIRYA FQNDKLLLQQ XXXGRLTLVN KTTILLRPMK TTTVDLGLYA DATA SEQUENCE RPPEGHGLML WGSTSRPVTS HVGIIDPGYT GELRLILQNQ RRYNSTLRPS DATA SEQUENCE ELKIHLAAFR YATPQXXXXX XXXXXXXXPG DVGLDVSLPK DLALFPHQTV DATA SEQUENCE SVTLTVPPPS IPHHRPTIFG RSGLAMQGIL VKPCRWRRGG VDVSLTNFSD DATA SEQUENCE QTVFLNKYRR FCQLVYLHKH HLTSFYSPHS DAGVLGPRSL FRWAScTFEE DATA SEQUENCE VPSLAM 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 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.091 0.000 1.302 2 E N 1.666 121.821 120.200 -0.075 0.000 1.932 2 E HA 0.437 4.788 4.350 0.002 0.000 0.275 2 E C -0.212 176.364 176.600 -0.040 0.000 1.159 2 E CA -0.099 56.270 56.400 -0.053 0.000 0.905 2 E CB 0.654 30.328 29.700 -0.043 0.000 1.059 2 E HN 0.629 nan 8.360 nan 0.000 0.400 3 A N 3.257 126.064 122.820 -0.021 0.000 2.992 3 A HA 0.170 4.491 4.320 0.002 0.000 0.263 3 A C -0.494 177.111 177.584 0.036 0.000 0.928 3 A CA -0.488 51.546 52.037 -0.006 0.000 1.061 3 A CB 0.272 19.265 19.000 -0.011 0.000 1.173 3 A HN 0.545 nan 8.150 nan 0.000 0.482 4 c N 2.253 120.840 118.600 -0.023 0.000 2.271 4 c HA 0.680 5.251 4.570 0.002 0.000 0.323 4 c C -2.311 171.686 174.090 -0.156 0.000 1.245 4 c CA -1.976 54.279 56.329 -0.125 0.000 1.548 4 c CB -0.013 42.374 42.510 -0.205 0.000 2.214 4 c HN 0.595 nan 8.230 nan 0.000 0.477 5 P HA 0.128 nan 4.420 nan 0.000 0.268 5 P C -0.261 176.943 177.300 -0.161 0.000 1.208 5 P CA 0.311 63.306 63.100 -0.176 0.000 0.777 5 P CB 0.268 31.905 31.700 -0.105 0.000 0.875 6 H N 0.057 119.071 119.070 -0.093 0.000 3.058 6 H HA 0.016 4.577 4.556 0.008 0.000 0.347 6 H C 0.320 175.555 175.328 -0.155 0.000 1.087 6 H CA -0.091 55.893 56.048 -0.106 0.000 1.375 6 H CB 0.049 29.788 29.762 -0.039 0.000 1.312 6 H HN 0.302 nan 8.280 nan 0.000 0.607 7 I N 3.013 123.519 120.570 -0.106 0.000 2.291 7 I HA 0.145 4.316 4.170 0.002 0.000 0.290 7 I C 0.120 176.265 176.117 0.047 0.000 1.050 7 I CA -0.197 60.988 61.300 -0.191 0.000 1.245 7 I CB 0.600 38.195 38.000 -0.675 0.000 1.405 7 I HN 0.393 nan 8.210 nan 0.000 0.478 8 R N 6.123 126.688 120.500 0.110 0.000 2.438 8 R HA 0.441 4.782 4.340 0.002 0.000 0.287 8 R C -1.043 175.423 176.300 0.276 0.000 1.077 8 R CA -0.047 56.146 56.100 0.155 0.000 1.034 8 R CB 0.700 31.050 30.300 0.083 0.000 0.993 8 R HN 0.563 nan 8.270 nan 0.000 0.459 9 Y N -0.992 119.397 120.300 0.148 0.000 2.609 9 Y HA 0.768 5.320 4.550 0.003 0.000 0.336 9 Y C -1.758 174.247 175.900 0.176 0.000 1.129 9 Y CA -1.443 56.778 58.100 0.200 0.000 1.040 9 Y CB 1.304 39.925 38.460 0.270 0.000 1.310 9 Y HN 0.612 nan 8.280 nan 0.000 0.460 10 A N 2.934 125.886 122.820 0.220 0.000 2.414 10 A HA 0.834 5.155 4.320 0.002 0.000 0.306 10 A C -2.327 175.519 177.584 0.436 0.000 1.054 10 A CA -0.650 51.455 52.037 0.113 0.000 0.724 10 A CB 1.472 20.489 19.000 0.028 0.000 1.267 10 A HN 1.097 nan 8.150 nan 0.000 0.418 11 F N 1.225 121.291 119.950 0.194 0.000 2.596 11 F HA 0.709 5.232 4.527 -0.005 0.000 0.311 11 F C -0.972 174.903 175.800 0.124 0.000 1.116 11 F CA -0.306 57.822 58.000 0.214 0.000 0.957 11 F CB 2.316 41.472 39.000 0.261 0.000 1.250 11 F HN 0.597 nan 8.300 nan 0.000 0.444 12 Q N 5.165 124.371 119.800 -0.990 0.000 2.371 12 Q HA 0.404 4.745 4.340 0.002 0.000 0.244 12 Q C -2.293 173.221 176.000 -0.810 0.000 0.882 12 Q CA -0.366 54.936 55.803 -0.835 0.000 0.866 12 Q CB 1.170 29.727 28.738 -0.303 0.000 1.399 12 Q HN 0.704 nan 8.270 nan 0.000 0.432 13 N N 1.345 119.548 118.700 -0.828 0.000 3.063 13 N HA 0.051 4.793 4.740 0.002 0.000 0.242 13 N C -1.087 174.357 175.510 -0.110 0.000 1.146 13 N CA 0.566 53.423 53.050 -0.321 0.000 0.974 13 N CB 1.189 39.587 38.487 -0.148 0.000 1.584 13 N HN 0.485 nan 8.380 nan 0.000 0.636 14 D N 1.280 121.642 120.400 -0.062 0.000 2.340 14 D HA 0.105 4.746 4.640 0.002 0.000 0.220 14 D C 0.672 176.983 176.300 0.019 0.000 1.039 14 D CA 0.519 54.513 54.000 -0.010 0.000 0.866 14 D CB 0.087 40.874 40.800 -0.021 0.000 0.913 14 D HN 0.588 nan 8.370 nan 0.000 0.523 15 K N -0.602 119.812 120.400 0.024 0.000 2.393 15 K HA 0.309 4.630 4.320 0.002 0.000 0.193 15 K C 0.286 176.915 176.600 0.048 0.000 1.026 15 K CA 0.107 56.411 56.287 0.028 0.000 1.064 15 K CB 0.458 32.967 32.500 0.016 0.000 0.833 15 K HN 0.350 nan 8.250 nan 0.000 0.521 16 L N 1.669 122.953 121.223 0.102 0.000 2.385 16 L HA 0.397 4.738 4.340 0.002 0.000 0.273 16 L C -1.000 175.962 176.870 0.155 0.000 0.990 16 L CA -1.275 53.634 54.840 0.116 0.000 0.821 16 L CB 1.713 43.871 42.059 0.166 0.000 1.279 16 L HN -0.079 nan 8.230 nan 0.000 0.412 17 L N 4.033 125.278 121.223 0.037 0.000 2.265 17 L HA 0.403 4.744 4.340 0.002 0.000 0.288 17 L C -0.524 176.276 176.870 -0.117 0.000 1.058 17 L CA -0.190 54.655 54.840 0.008 0.000 0.809 17 L CB 1.171 43.220 42.059 -0.017 0.000 1.179 17 L HN 0.515 nan 8.230 nan 0.000 0.429 18 L N 5.093 126.216 121.223 -0.166 0.000 2.433 18 L HA 0.210 4.551 4.340 0.002 0.000 0.275 18 L C 1.011 177.753 176.870 -0.214 0.000 1.128 18 L CA 0.866 55.486 54.840 -0.366 0.000 0.875 18 L CB 0.553 42.327 42.059 -0.475 0.000 1.171 18 L HN 0.846 nan 8.230 nan 0.000 0.463 19 Q N 2.331 121.992 119.800 -0.232 0.000 2.398 19 Q HA 0.064 4.405 4.340 0.002 0.000 0.204 19 Q C -0.007 175.900 176.000 -0.155 0.000 0.932 19 Q CA 0.522 56.232 55.803 -0.155 0.000 0.916 19 Q CB 0.507 29.164 28.738 -0.135 0.000 1.024 19 Q HN 0.698 nan 8.270 nan 0.000 0.504 25 R N 0.622 121.177 120.500 0.091 0.000 2.532 25 R HA 0.703 5.044 4.340 0.002 0.000 0.297 25 R C -1.449 174.594 176.300 -0.428 0.000 0.984 25 R CA -0.716 55.203 56.100 -0.303 0.000 0.884 25 R CB 1.575 31.346 30.300 -0.881 0.000 1.182 25 R HN 0.101 nan 8.270 nan 0.000 0.442 26 L N 3.492 124.263 121.223 -0.753 0.000 2.312 26 L HA 0.551 4.892 4.340 0.002 0.000 0.281 26 L C -1.120 175.415 176.870 -0.558 0.000 1.070 26 L CA -0.039 54.238 54.840 -0.937 0.000 0.805 26 L CB 1.834 43.001 42.059 -1.488 0.000 1.174 26 L HN 0.722 nan 8.230 nan 0.000 0.434 27 T N 5.608 119.879 114.554 -0.472 0.000 2.886 27 T HA 0.551 4.902 4.350 0.002 0.000 0.292 27 T C -0.642 173.805 174.700 -0.422 0.000 1.012 27 T CA -0.461 61.403 62.100 -0.394 0.000 0.982 27 T CB 1.519 70.267 68.868 -0.200 0.000 1.018 27 T HN 0.384 nan 8.240 nan 0.000 0.451 28 L N 2.214 123.177 121.223 -0.434 0.000 2.342 28 L HA 0.856 5.197 4.340 0.002 0.000 0.271 28 L C -0.615 176.088 176.870 -0.278 0.000 1.008 28 L CA -1.243 53.382 54.840 -0.358 0.000 0.818 28 L CB 1.884 43.735 42.059 -0.347 0.000 1.296 28 L HN 0.317 nan 8.230 nan 0.000 0.427 29 V N 1.024 120.825 119.914 -0.187 0.000 2.715 29 V HA 0.356 4.477 4.120 0.002 0.000 0.310 29 V C -0.407 175.638 176.094 -0.083 0.000 1.054 29 V CA -0.964 61.255 62.300 -0.135 0.000 0.928 29 V CB 2.055 33.816 31.823 -0.102 0.000 1.007 29 V HN 0.882 nan 8.190 nan 0.000 0.437 30 N N 3.013 121.672 118.700 -0.068 0.000 2.520 30 N HA 0.194 4.935 4.740 0.002 0.000 0.273 30 N C 0.016 175.514 175.510 -0.020 0.000 1.155 30 N CA -0.402 52.626 53.050 -0.036 0.000 0.967 30 N CB 1.752 40.219 38.487 -0.034 0.000 1.092 30 N HN 0.626 nan 8.380 nan 0.000 0.457 31 K N -0.078 120.319 120.400 -0.005 0.000 2.323 31 K HA 0.046 4.367 4.320 0.002 0.000 0.197 31 K C 0.323 176.923 176.600 0.000 0.000 1.043 31 K CA 0.592 56.880 56.287 0.000 0.000 0.997 31 K CB 0.266 32.772 32.500 0.010 0.000 0.807 31 K HN 0.828 nan 8.250 nan 0.000 0.497 32 T N -1.160 113.394 114.554 0.000 0.000 2.942 32 T HA 0.243 4.594 4.350 0.002 0.000 0.289 32 T C 0.111 174.811 174.700 -0.000 0.000 1.044 32 T CA -0.979 61.122 62.100 0.001 0.000 1.023 32 T CB 1.675 70.544 68.868 0.003 0.000 1.123 32 T HN 0.072 nan 8.240 nan 0.000 0.512 33 T N 0.132 114.687 114.554 0.002 0.000 2.919 33 T HA 0.487 4.838 4.350 0.002 0.000 0.302 33 T C -0.149 174.553 174.700 0.003 0.000 1.031 33 T CA -0.665 61.437 62.100 0.003 0.000 1.127 33 T CB -0.397 68.475 68.868 0.007 0.000 0.952 33 T HN 0.578 nan 8.240 nan 0.000 0.540 34 I N 3.967 124.538 120.570 0.003 0.000 2.362 34 I HA 0.381 4.552 4.170 0.002 0.000 0.289 34 I C -0.100 176.022 176.117 0.009 0.000 0.994 34 I CA -0.980 60.322 61.300 0.002 0.000 1.158 34 I CB 1.635 39.632 38.000 -0.006 0.000 1.315 34 I HN 0.609 nan 8.210 nan 0.000 0.451 35 L N 7.559 128.789 121.223 0.012 0.000 2.289 35 L HA 0.526 4.867 4.340 0.002 0.000 0.285 35 L C -1.277 175.605 176.870 0.019 0.000 1.049 35 L CA -0.555 54.298 54.840 0.022 0.000 0.804 35 L CB 1.010 43.084 42.059 0.025 0.000 1.195 35 L HN 0.466 nan 8.230 nan 0.000 0.428 36 L N 5.765 127.003 121.223 0.026 0.000 2.287 36 L HA 0.505 4.846 4.340 0.002 0.000 0.287 36 L C 0.045 176.937 176.870 0.036 0.000 1.022 36 L CA -0.426 54.426 54.840 0.019 0.000 0.814 36 L CB 1.207 43.270 42.059 0.007 0.000 1.217 36 L HN 0.555 nan 8.230 nan 0.000 0.420 37 R N 3.762 124.282 120.500 0.033 0.000 2.734 37 R HA 0.241 4.582 4.340 0.002 0.000 0.266 37 R C -2.260 174.071 176.300 0.052 0.000 1.044 37 R CA -1.407 54.719 56.100 0.044 0.000 1.128 37 R CB -0.017 30.305 30.300 0.036 0.000 1.010 37 R HN 0.329 nan 8.270 nan 0.000 0.461 38 P HA 0.095 nan 4.420 nan 0.000 0.281 38 P C -0.019 177.329 177.300 0.081 0.000 1.249 38 P CA -0.210 62.934 63.100 0.072 0.000 0.810 38 P CB 0.736 32.463 31.700 0.045 0.000 1.008 39 M N -2.883 116.805 119.600 0.145 0.000 2.907 39 M HA -0.177 4.304 4.480 0.002 0.000 0.186 39 M C -0.351 176.011 176.300 0.104 0.000 0.631 39 M CA 1.451 56.831 55.300 0.134 0.000 0.700 39 M CB -2.504 30.116 32.600 0.033 0.000 2.523 39 M HN 0.453 nan 8.290 nan 0.000 0.323 40 K N -0.014 120.437 120.400 0.085 0.000 2.443 40 K HA 0.657 4.978 4.320 0.002 0.000 0.251 40 K C -0.023 176.596 176.600 0.030 0.000 0.972 40 K CA -0.455 55.862 56.287 0.051 0.000 0.833 40 K CB 1.393 33.914 32.500 0.034 0.000 1.317 40 K HN 0.010 nan 8.250 nan 0.000 0.441 41 T N 1.832 116.394 114.554 0.012 0.000 2.851 41 T HA 0.221 4.572 4.350 0.002 0.000 0.298 41 T C -0.129 174.559 174.700 -0.020 0.000 0.977 41 T CA 0.194 62.283 62.100 -0.019 0.000 1.126 41 T CB 0.374 69.229 68.868 -0.022 0.000 0.916 41 T HN 0.303 nan 8.240 nan 0.000 0.529 42 T N 3.208 117.740 114.554 -0.036 0.000 2.824 42 T HA 0.510 4.861 4.350 0.002 0.000 0.280 42 T C 0.107 174.789 174.700 -0.031 0.000 0.995 42 T CA -0.446 61.638 62.100 -0.027 0.000 1.009 42 T CB 1.500 70.353 68.868 -0.026 0.000 0.955 42 T HN 0.492 nan 8.240 nan 0.000 0.452 43 T N 2.421 116.963 114.554 -0.020 0.000 2.841 43 T HA 0.579 4.930 4.350 0.002 0.000 0.283 43 T C -0.823 173.870 174.700 -0.013 0.000 1.000 43 T CA -0.454 61.636 62.100 -0.017 0.000 0.977 43 T CB 0.937 69.798 68.868 -0.013 0.000 0.979 43 T HN 0.334 nan 8.240 nan 0.000 0.446 44 V N 4.652 124.558 119.914 -0.014 0.000 2.350 44 V HA 0.359 4.480 4.120 0.002 0.000 0.285 44 V C -0.556 175.534 176.094 -0.005 0.000 1.014 44 V CA -1.100 61.193 62.300 -0.012 0.000 0.831 44 V CB 1.503 33.313 31.823 -0.022 0.000 1.000 44 V HN 0.807 nan 8.190 nan 0.000 0.433 45 D N 4.558 124.958 120.400 0.001 0.000 2.343 45 D HA 0.272 4.913 4.640 0.002 0.000 0.255 45 D C 0.919 177.230 176.300 0.017 0.000 1.187 45 D CA -0.064 53.938 54.000 0.004 0.000 0.875 45 D CB 1.970 42.772 40.800 0.004 0.000 1.136 45 D HN 0.354 nan 8.370 nan 0.000 0.469 46 L N 1.234 122.470 121.223 0.023 0.000 2.416 46 L HA 0.130 4.471 4.340 0.002 0.000 0.216 46 L C 1.663 178.622 176.870 0.148 0.000 1.098 46 L CA 0.242 55.129 54.840 0.078 0.000 0.840 46 L CB -0.151 41.940 42.059 0.054 0.000 0.981 46 L HN 0.663 nan 8.230 nan 0.000 0.462 47 G N 1.574 110.409 108.800 0.059 0.000 2.203 47 G HA2 -0.303 3.659 3.960 0.002 0.000 0.263 47 G HA3 -0.303 3.659 3.960 0.002 0.000 0.263 47 G C -0.247 174.765 174.900 0.186 0.000 1.012 47 G CA 0.441 45.571 45.100 0.049 0.000 0.749 47 G HN 0.202 nan 8.290 nan 0.000 0.512 48 L N 0.264 121.586 121.223 0.165 0.000 2.325 48 L HA 0.834 5.175 4.340 0.002 0.000 0.281 48 L C -0.800 176.115 176.870 0.075 0.000 1.004 48 L CA -2.042 52.965 54.840 0.279 0.000 0.823 48 L CB 1.015 43.213 42.059 0.231 0.000 1.236 48 L HN 0.102 nan 8.230 nan 0.000 0.415 49 Y N 3.689 124.128 120.300 0.231 0.000 2.429 49 Y HA 0.848 5.400 4.550 0.002 0.000 0.342 49 Y C 0.101 176.147 175.900 0.243 0.000 1.004 49 Y CA -0.504 57.714 58.100 0.197 0.000 1.075 49 Y CB 2.294 40.831 38.460 0.127 0.000 1.214 49 Y HN 0.753 nan 8.280 nan 0.000 0.455 50 A N 3.097 126.127 122.820 0.349 0.000 2.512 50 A HA 0.629 4.950 4.320 0.002 0.000 0.294 50 A C -1.383 176.335 177.584 0.224 0.000 1.054 50 A CA -1.102 51.118 52.037 0.306 0.000 0.756 50 A CB 1.211 20.390 19.000 0.297 0.000 1.293 50 A HN 0.684 nan 8.150 nan 0.000 0.395 51 R N 2.487 123.092 120.500 0.175 0.000 2.196 51 R HA 0.380 4.721 4.340 0.002 0.000 0.340 51 R C -2.847 173.495 176.300 0.070 0.000 1.043 51 R CA -1.720 54.452 56.100 0.119 0.000 0.883 51 R CB 0.820 31.176 30.300 0.093 0.000 1.078 51 R HN 0.380 nan 8.270 nan 0.000 0.462 52 P HA 0.041 nan 4.420 nan 0.000 0.263 52 P C -2.114 175.199 177.300 0.023 0.000 1.195 52 P CA -0.789 62.320 63.100 0.015 0.000 0.762 52 P CB 0.173 31.883 31.700 0.017 0.000 0.799 53 P HA 0.102 nan 4.420 nan 0.000 0.274 53 P C -0.151 177.199 177.300 0.082 0.000 1.256 53 P CA -0.374 62.713 63.100 -0.021 0.000 0.795 53 P CB 0.696 32.309 31.700 -0.146 0.000 1.038 54 E N -0.259 119.989 120.200 0.080 0.000 2.465 54 E HA 0.176 4.527 4.350 0.002 0.000 0.260 54 E C 1.065 177.769 176.600 0.172 0.000 0.980 54 E CA 1.036 57.495 56.400 0.098 0.000 0.927 54 E CB -0.648 29.081 29.700 0.050 0.000 0.934 54 E HN 0.777 nan 8.360 nan 0.000 0.459 55 G N 3.604 112.439 108.800 0.059 0.000 2.195 55 G HA2 -0.253 3.708 3.960 0.002 0.000 0.246 55 G HA3 -0.253 3.708 3.960 0.002 0.000 0.246 55 G C -0.254 174.494 174.900 -0.254 0.000 0.984 55 G CA 0.446 45.465 45.100 -0.134 0.000 0.633 55 G HN 0.710 nan 8.290 nan 0.000 0.525 56 H N -0.340 118.739 119.070 0.015 0.000 2.731 56 H HA 0.676 5.235 4.556 0.004 0.000 0.368 56 H C 0.708 176.040 175.328 0.007 0.000 1.168 56 H CA 0.307 56.365 56.048 0.016 0.000 1.181 56 H CB 1.736 31.448 29.762 -0.083 0.000 1.743 56 H HN 0.497 nan 8.280 nan 0.000 0.547 57 G N 0.109 108.650 108.800 -0.432 0.000 2.932 57 G HA2 0.621 4.582 3.960 0.002 0.000 0.283 57 G HA3 0.621 4.582 3.960 0.002 0.000 0.283 57 G C -1.275 173.159 174.900 -0.776 0.000 1.336 57 G CA -0.864 43.822 45.100 -0.689 0.000 1.056 57 G HN 0.435 nan 8.290 nan 0.000 0.522 58 L N -0.120 120.906 121.223 -0.330 0.000 2.354 58 L HA 0.603 4.944 4.340 0.002 0.000 0.269 58 L C -0.300 176.709 176.870 0.233 0.000 1.005 58 L CA -0.663 54.158 54.840 -0.030 0.000 0.819 58 L CB 2.404 44.487 42.059 0.041 0.000 1.311 58 L HN 0.378 nan 8.230 nan 0.000 0.423 59 M N 3.421 123.248 119.600 0.379 0.000 2.243 59 M HA 0.494 4.975 4.480 0.002 0.000 0.324 59 M C -1.675 174.847 176.300 0.370 0.000 1.031 59 M CA -0.799 54.676 55.300 0.292 0.000 0.949 59 M CB 1.948 34.607 32.600 0.099 0.000 1.615 59 M HN 0.448 nan 8.290 nan 0.000 0.430 60 L N 6.981 128.351 121.223 0.246 0.000 2.341 60 L HA 0.847 5.188 4.340 0.002 0.000 0.278 60 L C -1.814 175.261 176.870 0.342 0.000 1.005 60 L CA 0.082 55.052 54.840 0.217 0.000 0.818 60 L CB 1.398 43.490 42.059 0.055 0.000 1.259 60 L HN 0.829 nan 8.230 nan 0.000 0.418 61 W N 3.508 124.797 121.300 -0.019 0.000 3.248 61 W HA 0.790 5.453 4.660 0.004 0.000 0.311 61 W C -0.840 175.669 176.519 -0.015 0.000 1.258 61 W CA -1.079 56.255 57.345 -0.019 0.000 1.191 61 W CB 0.687 30.152 29.460 0.008 0.000 1.389 61 W HN 0.850 nan 8.180 nan 0.000 0.561 62 G N 1.110 109.939 108.800 0.048 0.000 2.400 62 G HA2 0.473 4.434 3.960 0.002 0.000 0.301 62 G HA3 0.473 4.434 3.960 0.002 0.000 0.301 62 G C -1.262 173.669 174.900 0.051 0.000 1.154 62 G CA -0.654 44.396 45.100 -0.084 0.000 0.852 62 G HN 0.681 nan 8.290 nan 0.000 0.511 63 S N 0.110 115.791 115.700 -0.032 0.000 2.561 63 S HA 0.757 5.228 4.470 0.002 0.000 0.303 63 S C -0.548 174.079 174.600 0.045 0.000 1.110 63 S CA -0.507 57.761 58.200 0.113 0.000 1.034 63 S CB 1.816 65.156 63.200 0.234 0.000 1.010 63 S HN 0.809 nan 8.310 nan 0.000 0.482 64 T N 1.434 116.029 114.554 0.067 0.000 2.853 64 T HA 0.483 4.834 4.350 0.002 0.000 0.311 64 T C 0.344 175.078 174.700 0.055 0.000 1.307 64 T CA -0.047 62.077 62.100 0.041 0.000 1.019 64 T CB 1.462 70.341 68.868 0.018 0.000 1.264 64 T HN 0.751 nan 8.240 nan 0.000 0.497 65 S N 1.833 117.560 115.700 0.046 0.000 2.554 65 S HA 0.338 4.809 4.470 0.002 0.000 0.226 65 S C 0.628 175.252 174.600 0.042 0.000 0.980 65 S CA -0.627 57.602 58.200 0.048 0.000 0.939 65 S CB 0.043 63.272 63.200 0.048 0.000 0.832 65 S HN 0.538 nan 8.310 nan 0.000 0.486 66 R N 2.038 122.560 120.500 0.036 0.000 2.583 66 R HA 0.326 4.667 4.340 0.002 0.000 0.268 66 R C -2.652 173.670 176.300 0.036 0.000 1.101 66 R CA -1.980 54.142 56.100 0.036 0.000 1.180 66 R CB -0.785 29.533 30.300 0.031 0.000 1.128 66 R HN 0.088 nan 8.270 nan 0.000 0.568 67 P HA 0.136 nan 4.420 nan 0.000 0.225 67 P C -0.790 176.524 177.300 0.023 0.000 1.768 67 P CA 0.152 63.274 63.100 0.036 0.000 0.943 67 P CB 0.149 31.873 31.700 0.042 0.000 1.936 68 V N 0.563 120.483 119.914 0.011 0.000 2.760 68 V HA 0.418 4.540 4.120 0.002 0.000 0.309 68 V C 0.003 176.074 176.094 -0.039 0.000 1.077 68 V CA -0.297 61.987 62.300 -0.027 0.000 0.910 68 V CB 2.677 34.486 31.823 -0.023 0.000 1.008 68 V HN 0.064 nan 8.190 nan 0.000 0.424 69 T N 2.550 117.029 114.554 -0.125 0.000 2.792 69 T HA 0.397 4.748 4.350 0.002 0.000 0.280 69 T C -0.188 174.422 174.700 -0.149 0.000 0.990 69 T CA -0.297 61.733 62.100 -0.117 0.000 0.960 69 T CB 1.554 70.343 68.868 -0.131 0.000 0.939 69 T HN 0.665 nan 8.240 nan 0.000 0.439 70 S N 1.903 117.580 115.700 -0.038 0.000 2.562 70 S HA 0.276 4.747 4.470 0.002 0.000 0.275 70 S C -0.212 174.409 174.600 0.034 0.000 1.281 70 S CA -0.595 57.606 58.200 0.002 0.000 1.045 70 S CB 0.181 63.423 63.200 0.070 0.000 0.962 70 S HN 0.777 nan 8.310 nan 0.000 0.503 71 H N 3.251 122.295 119.070 -0.043 0.000 2.848 71 H HA 0.301 4.858 4.556 0.002 0.000 0.341 71 H C -0.609 174.748 175.328 0.049 0.000 1.060 71 H CA 0.086 56.128 56.048 -0.011 0.000 1.444 71 H CB 0.364 30.111 29.762 -0.025 0.000 1.446 71 H HN 0.324 nan 8.280 nan 0.000 0.583 72 V N 5.956 125.592 119.914 -0.465 0.000 2.368 72 V HA 0.306 4.427 4.120 0.002 0.000 0.266 72 V C 1.091 176.808 176.094 -0.627 0.000 1.045 72 V CA 0.162 62.264 62.300 -0.329 0.000 0.899 72 V CB 0.880 32.623 31.823 -0.133 0.000 1.006 72 V HN 1.002 nan 8.190 nan 0.000 0.470 73 G N 5.806 114.383 108.800 -0.371 0.000 2.338 73 G HA2 0.565 4.526 3.960 0.002 0.000 0.298 73 G HA3 0.565 4.526 3.960 0.002 0.000 0.298 73 G C -0.431 174.368 174.900 -0.168 0.000 1.140 73 G CA -0.545 44.414 45.100 -0.235 0.000 0.860 73 G HN 0.503 nan 8.290 nan 0.000 0.470 74 I N 3.831 124.299 120.570 -0.171 0.000 2.304 74 I HA 0.183 4.354 4.170 0.002 0.000 0.291 74 I C -0.235 175.820 176.117 -0.103 0.000 1.018 74 I CA -0.751 60.447 61.300 -0.169 0.000 1.260 74 I CB 1.312 39.156 38.000 -0.261 0.000 1.390 74 I HN 0.177 nan 8.210 nan 0.000 0.475 75 I N 5.660 126.190 120.570 -0.066 0.000 2.312 75 I HA 0.231 4.403 4.170 0.002 0.000 0.291 75 I C 0.486 176.560 176.117 -0.072 0.000 1.031 75 I CA -0.554 60.684 61.300 -0.102 0.000 1.293 75 I CB 0.322 38.287 38.000 -0.058 0.000 1.403 75 I HN 0.394 nan 8.210 nan 0.000 0.484 76 D N 8.771 129.142 120.400 -0.048 0.000 2.341 76 D HA 0.169 4.810 4.640 0.002 0.000 0.245 76 D C -1.489 174.853 176.300 0.069 0.000 1.106 76 D CA -1.227 52.768 54.000 -0.009 0.000 0.905 76 D CB 1.387 42.203 40.800 0.027 0.000 1.202 76 D HN 0.247 nan 8.370 nan 0.000 0.426 77 P HA -0.093 nan 4.420 nan 0.000 0.218 77 P C 1.349 178.716 177.300 0.113 0.000 1.148 77 P CA 0.996 64.155 63.100 0.099 0.000 0.822 77 P CB 0.194 31.966 31.700 0.121 0.000 0.784 78 G N -2.551 106.318 108.800 0.115 0.000 2.679 78 G HA2 -0.176 3.785 3.960 0.002 0.000 0.212 78 G HA3 -0.176 3.785 3.960 0.002 0.000 0.212 78 G C 0.019 174.998 174.900 0.132 0.000 1.137 78 G CA -0.078 45.087 45.100 0.108 0.000 0.787 78 G HN 0.244 nan 8.290 nan 0.000 0.534 79 Y N 2.288 122.612 120.300 0.041 0.000 2.402 79 Y HA 0.352 4.902 4.550 0.001 0.000 0.333 79 Y C 1.347 177.288 175.900 0.068 0.000 1.076 79 Y CA 0.287 58.413 58.100 0.045 0.000 1.299 79 Y CB 1.292 39.771 38.460 0.032 0.000 1.197 79 Y HN 0.030 nan 8.280 nan 0.000 0.517 80 T N 1.072 115.398 114.554 -0.381 0.000 3.111 80 T HA 0.394 4.745 4.350 0.002 0.000 0.284 80 T C 0.695 175.309 174.700 -0.145 0.000 0.983 80 T CA 0.096 62.115 62.100 -0.135 0.000 0.900 80 T CB -0.211 68.626 68.868 -0.052 0.000 1.132 80 T HN 0.705 nan 8.240 nan 0.000 0.531 81 G N 0.699 109.107 108.800 -0.653 0.000 2.525 81 G HA2 0.497 4.458 3.960 0.002 0.000 0.287 81 G HA3 0.497 4.458 3.960 0.002 0.000 0.287 81 G C -0.817 173.852 174.900 -0.385 0.000 1.350 81 G CA -0.773 44.088 45.100 -0.398 0.000 1.039 81 G HN 0.474 nan 8.290 nan 0.000 0.513 82 E N -0.548 119.336 120.200 -0.526 0.000 2.313 82 E HA 0.209 4.560 4.350 0.002 0.000 0.276 82 E C -0.066 176.473 176.600 -0.102 0.000 1.031 82 E CA -0.400 55.556 56.400 -0.741 0.000 0.857 82 E CB 0.497 29.857 29.700 -0.566 0.000 1.040 82 E HN 0.225 nan 8.360 nan 0.000 0.408 83 L N 4.229 125.410 121.223 -0.070 0.000 2.453 83 L HA 0.247 4.588 4.340 0.002 0.000 0.272 83 L C 0.619 177.478 176.870 -0.018 0.000 1.182 83 L CA 0.269 55.111 54.840 0.003 0.000 0.858 83 L CB 0.467 42.525 42.059 -0.002 0.000 1.120 83 L HN 0.530 nan 8.230 nan 0.000 0.474 84 R N 2.225 122.715 120.500 -0.017 0.000 2.621 84 R HA 0.571 4.912 4.340 0.002 0.000 0.292 84 R C -1.302 174.993 176.300 -0.008 0.000 0.969 84 R CA -0.785 55.309 56.100 -0.010 0.000 0.887 84 R CB 1.753 32.054 30.300 0.002 0.000 1.180 84 R HN 0.429 nan 8.270 nan 0.000 0.450 85 L N 4.996 126.214 121.223 -0.008 0.000 2.307 85 L HA 0.565 4.906 4.340 0.002 0.000 0.282 85 L C -1.141 175.734 176.870 0.008 0.000 1.051 85 L CA -0.113 54.728 54.840 0.001 0.000 0.804 85 L CB 1.330 43.373 42.059 -0.027 0.000 1.197 85 L HN 0.612 nan 8.230 nan 0.000 0.431 86 I N 6.011 126.604 120.570 0.039 0.000 2.389 86 I HA 0.408 4.579 4.170 0.002 0.000 0.288 86 I C -0.803 175.310 176.117 -0.006 0.000 0.999 86 I CA -0.373 60.935 61.300 0.012 0.000 1.129 86 I CB 1.374 39.374 38.000 -0.001 0.000 1.288 86 I HN 0.476 nan 8.210 nan 0.000 0.444 87 L N 5.942 127.130 121.223 -0.059 0.000 2.341 87 L HA 0.616 4.957 4.340 0.002 0.000 0.267 87 L C -0.641 176.115 176.870 -0.190 0.000 1.009 87 L CA -0.883 53.892 54.840 -0.109 0.000 0.819 87 L CB 1.895 43.907 42.059 -0.079 0.000 1.323 87 L HN 0.452 nan 8.230 nan 0.000 0.425 88 Q N 1.319 120.917 119.800 -0.336 0.000 2.433 88 Q HA 0.405 4.746 4.340 0.002 0.000 0.279 88 Q C -1.314 174.477 176.000 -0.349 0.000 1.105 88 Q CA -0.829 54.686 55.803 -0.480 0.000 0.815 88 Q CB 2.689 30.698 28.738 -1.214 0.000 1.403 88 Q HN 0.426 nan 8.270 nan 0.000 0.435 89 N N 0.906 119.518 118.700 -0.148 0.000 2.426 89 N HA 0.111 4.852 4.740 0.002 0.000 0.275 89 N C 0.188 175.760 175.510 0.103 0.000 1.019 89 N CA 0.132 53.175 53.050 -0.012 0.000 0.941 89 N CB 1.125 39.633 38.487 0.036 0.000 1.123 89 N HN 0.441 nan 8.380 nan 0.000 0.486 90 Q N 1.223 121.070 119.800 0.079 0.000 2.378 90 Q HA 0.101 4.442 4.340 0.002 0.000 0.205 90 Q C 0.019 176.015 176.000 -0.008 0.000 0.954 90 Q CA 0.652 56.503 55.803 0.081 0.000 0.901 90 Q CB 0.415 29.192 28.738 0.066 0.000 0.981 90 Q HN 0.336 nan 8.270 nan 0.000 0.483 91 R N 0.053 120.530 120.500 -0.038 0.000 2.674 91 R HA 0.301 4.642 4.340 0.002 0.000 0.266 91 R C 0.799 176.998 176.300 -0.168 0.000 1.016 91 R CA -0.344 55.621 56.100 -0.225 0.000 1.062 91 R CB 0.476 30.440 30.300 -0.560 0.000 1.142 91 R HN 0.049 nan 8.270 nan 0.000 0.517 92 R N 0.224 120.525 120.500 -0.331 0.000 2.299 92 R HA 0.035 4.376 4.340 0.002 0.000 0.197 92 R C -0.009 176.216 176.300 -0.126 0.000 0.971 92 R CA 0.822 56.816 56.100 -0.175 0.000 1.030 92 R CB 0.075 30.312 30.300 -0.103 0.000 0.932 92 R HN 0.517 nan 8.270 nan 0.000 0.477 93 Y N -2.298 118.040 120.300 0.064 0.000 2.659 93 Y HA 0.439 4.990 4.550 0.001 0.000 0.333 93 Y C -0.220 175.709 175.900 0.049 0.000 1.064 93 Y CA -1.990 56.137 58.100 0.044 0.000 1.141 93 Y CB 0.227 38.707 38.460 0.033 0.000 1.316 93 Y HN -0.292 nan 8.280 nan 0.000 0.509 94 N N 0.967 119.839 118.700 0.287 0.000 2.356 94 N HA 0.060 4.801 4.740 0.002 0.000 0.252 94 N C -0.946 174.698 175.510 0.225 0.000 1.241 94 N CA 0.332 53.493 53.050 0.185 0.000 0.861 94 N CB 0.720 39.282 38.487 0.125 0.000 1.075 94 N HN 0.592 nan 8.380 nan 0.000 0.461 95 S N 0.575 116.353 115.700 0.131 0.000 2.472 95 S HA 0.403 4.874 4.470 0.002 0.000 0.303 95 S C 0.099 174.742 174.600 0.072 0.000 1.099 95 S CA -0.681 57.588 58.200 0.115 0.000 1.077 95 S CB 1.742 64.987 63.200 0.076 0.000 1.031 95 S HN 0.366 nan 8.310 nan 0.000 0.487 96 T N 3.164 117.758 114.554 0.066 0.000 2.824 96 T HA 0.517 4.868 4.350 0.002 0.000 0.280 96 T C -0.635 174.083 174.700 0.030 0.000 0.995 96 T CA -0.478 61.647 62.100 0.041 0.000 1.009 96 T CB 0.310 69.200 68.868 0.038 0.000 0.955 96 T HN 0.381 nan 8.240 nan 0.000 0.452 97 L N 4.380 125.613 121.223 0.017 0.000 2.301 97 L HA 0.493 4.834 4.340 0.002 0.000 0.278 97 L C 0.768 177.641 176.870 0.005 0.000 1.022 97 L CA -0.806 54.039 54.840 0.008 0.000 0.854 97 L CB 0.791 42.848 42.059 -0.003 0.000 1.226 97 L HN 0.409 nan 8.230 nan 0.000 0.429 98 R N 2.725 123.229 120.500 0.007 0.000 2.738 98 R HA 0.203 4.544 4.340 0.002 0.000 0.268 98 R C -2.222 174.077 176.300 -0.002 0.000 1.062 98 R CA -1.500 54.603 56.100 0.005 0.000 1.158 98 R CB 0.020 30.324 30.300 0.007 0.000 1.046 98 R HN 0.254 nan 8.270 nan 0.000 0.493 99 P HA -0.060 nan 4.420 nan 0.000 0.266 99 P C -0.163 177.130 177.300 -0.011 0.000 1.193 99 P CA 0.635 63.731 63.100 -0.007 0.000 0.770 99 P CB 0.734 32.431 31.700 -0.004 0.000 0.836 100 S N -0.145 115.543 115.700 -0.020 0.000 2.608 100 S HA -0.223 4.248 4.470 0.002 0.000 0.256 100 S C 1.214 175.800 174.600 -0.024 0.000 1.270 100 S CA 1.578 59.763 58.200 -0.024 0.000 1.465 100 S CB -1.713 61.479 63.200 -0.014 0.000 1.833 100 S HN 0.691 nan 8.310 nan 0.000 0.641 101 E N -0.374 119.815 120.200 -0.018 0.000 2.358 101 E HA 0.047 4.398 4.350 0.002 0.000 0.195 101 E C 0.423 177.008 176.600 -0.024 0.000 1.010 101 E CA 0.622 57.015 56.400 -0.012 0.000 0.856 101 E CB 0.101 29.801 29.700 -0.001 0.000 0.795 101 E HN 0.449 nan 8.360 nan 0.000 0.504 102 L N 1.285 122.479 121.223 -0.048 0.000 2.325 102 L HA 0.303 4.644 4.340 0.002 0.000 0.281 102 L C -0.994 175.794 176.870 -0.137 0.000 1.004 102 L CA -0.446 54.347 54.840 -0.078 0.000 0.823 102 L CB 1.241 43.257 42.059 -0.071 0.000 1.236 102 L HN -0.329 nan 8.230 nan 0.000 0.415 103 K N 5.961 126.242 120.400 -0.198 0.000 2.138 103 K HA 0.627 4.948 4.320 0.002 0.000 0.263 103 K C -1.142 175.096 176.600 -0.604 0.000 0.965 103 K CA -0.544 55.512 56.287 -0.384 0.000 0.868 103 K CB 1.963 34.232 32.500 -0.386 0.000 1.083 103 K HN 0.571 nan 8.250 nan 0.000 0.443 104 I N 3.689 123.849 120.570 -0.684 0.000 2.410 104 I HA 0.226 4.397 4.170 0.002 0.000 0.286 104 I C -0.410 175.200 176.117 -0.844 0.000 1.009 104 I CA -0.797 60.117 61.300 -0.644 0.000 1.111 104 I CB 1.035 38.819 38.000 -0.361 0.000 1.262 104 I HN 0.435 nan 8.210 nan 0.000 0.443 105 H N 6.182 124.801 119.070 -0.752 0.000 2.472 105 H HA 0.605 5.162 4.556 0.001 0.000 0.338 105 H C -1.052 173.859 175.328 -0.694 0.000 1.133 105 H CA -0.873 54.605 56.048 -0.950 0.000 1.216 105 H CB 2.905 31.616 29.762 -1.752 0.000 1.497 105 H HN 0.339 nan 8.280 nan 0.000 0.500 106 L N 2.069 123.097 121.223 -0.326 0.000 2.409 106 L HA 0.688 5.029 4.340 0.002 0.000 0.272 106 L C -1.165 175.752 176.870 0.077 0.000 0.980 106 L CA -0.312 54.496 54.840 -0.052 0.000 0.826 106 L CB 1.394 43.431 42.059 -0.036 0.000 1.268 106 L HN 0.822 nan 8.230 nan 0.000 0.407 107 A N 3.470 126.452 122.820 0.270 0.000 2.606 107 A HA 0.961 5.282 4.320 0.002 0.000 0.293 107 A C -1.254 176.557 177.584 0.379 0.000 1.082 107 A CA -0.174 52.010 52.037 0.244 0.000 0.685 107 A CB 1.239 20.191 19.000 -0.081 0.000 1.284 107 A HN 1.110 nan 8.150 nan 0.000 0.408 108 A N 0.089 123.082 122.820 0.288 0.000 2.264 108 A HA 0.966 5.288 4.320 0.002 0.000 0.304 108 A C -0.547 177.281 177.584 0.407 0.000 1.100 108 A CA -0.169 51.995 52.037 0.212 0.000 0.839 108 A CB 0.179 19.191 19.000 0.020 0.000 1.121 108 A HN 1.942 nan 8.150 nan 0.000 0.496 109 F N -1.699 118.421 119.950 0.283 0.000 2.665 109 F HA 0.661 5.190 4.527 0.003 0.000 0.308 109 F C -0.536 175.386 175.800 0.203 0.000 1.112 109 F CA -1.068 56.910 58.000 -0.037 0.000 0.972 109 F CB 1.220 40.111 39.000 -0.182 0.000 1.295 109 F HN 0.539 nan 8.300 nan 0.000 0.440 110 R N 1.982 122.722 120.500 0.400 0.000 2.441 110 R HA 0.499 4.840 4.340 0.002 0.000 0.284 110 R C -1.420 175.239 176.300 0.598 0.000 1.070 110 R CA -0.670 55.520 56.100 0.151 0.000 1.047 110 R CB 1.395 31.703 30.300 0.014 0.000 1.016 110 R HN 0.922 nan 8.270 nan 0.000 0.477 111 Y N -1.352 119.162 120.300 0.356 0.000 2.615 111 Y HA 0.782 5.333 4.550 0.001 0.000 0.341 111 Y C -1.476 174.592 175.900 0.280 0.000 1.089 111 Y CA -1.318 57.068 58.100 0.476 0.000 1.049 111 Y CB 1.375 40.120 38.460 0.475 0.000 1.296 111 Y HN 0.598 nan 8.280 nan 0.000 0.470 112 A N 0.832 123.756 122.820 0.174 0.000 2.384 112 A HA 0.812 5.134 4.320 0.002 0.000 0.312 112 A C -1.088 176.536 177.584 0.067 0.000 1.113 112 A CA -0.895 51.014 52.037 -0.214 0.000 0.779 112 A CB 1.333 19.886 19.000 -0.745 0.000 1.307 112 A HN 0.768 nan 8.150 nan 0.000 0.436 113 T N 3.615 118.150 114.554 -0.031 0.000 2.779 113 T HA 0.626 4.977 4.350 0.002 0.000 0.280 113 T C -2.405 172.224 174.700 -0.119 0.000 0.987 113 T CA -0.757 61.369 62.100 0.043 0.000 0.966 113 T CB 1.160 70.087 68.868 0.098 0.000 0.933 113 T HN 0.628 nan 8.240 nan 0.000 0.442 114 P HA 0.287 nan 4.420 nan 0.000 0.274 114 P C -0.346 176.909 177.300 -0.076 0.000 1.246 114 P CA -0.620 62.361 63.100 -0.198 0.000 0.795 114 P CB 1.021 32.613 31.700 -0.180 0.000 1.006 130 G N 1.445 110.298 108.800 0.087 0.000 2.860 130 G HA2 0.085 4.047 3.960 0.002 0.000 0.547 130 G HA3 0.085 4.047 3.960 0.002 0.000 0.547 130 G C -0.481 174.480 174.900 0.101 0.000 1.103 130 G CA -0.660 44.498 45.100 0.096 0.000 1.126 130 G HN 0.636 nan 8.290 nan 0.000 0.490 131 D N 0.365 120.804 120.400 0.064 0.000 2.567 131 D HA 0.026 4.667 4.640 0.002 0.000 0.228 131 D C 1.799 178.071 176.300 -0.047 0.000 1.185 131 D CA 0.443 54.452 54.000 0.014 0.000 0.874 131 D CB 0.943 41.756 40.800 0.023 0.000 1.219 131 D HN 0.254 nan 8.370 nan 0.000 0.494 132 V N 1.073 120.864 119.914 -0.206 0.000 2.407 132 V HA 0.032 4.153 4.120 0.002 0.000 0.245 132 V C 1.406 177.414 176.094 -0.142 0.000 1.041 132 V CA 1.932 63.949 62.300 -0.473 0.000 1.040 132 V CB -0.381 31.099 31.823 -0.572 0.000 0.671 132 V HN 0.629 nan 8.190 nan 0.000 0.455 133 G N -0.547 108.217 108.800 -0.060 0.000 2.462 133 G HA2 0.544 4.505 3.960 0.002 0.000 0.319 133 G HA3 0.544 4.505 3.960 0.002 0.000 0.319 133 G C -1.534 173.399 174.900 0.055 0.000 1.171 133 G CA -0.366 44.743 45.100 0.015 0.000 0.920 133 G HN 0.096 nan 8.290 nan 0.000 0.499 134 L N 0.932 122.202 121.223 0.078 0.000 2.305 134 L HA 0.439 4.780 4.340 0.002 0.000 0.284 134 L C -0.744 176.163 176.870 0.062 0.000 1.013 134 L CA -0.910 53.978 54.840 0.081 0.000 0.819 134 L CB 1.450 43.576 42.059 0.110 0.000 1.227 134 L HN 0.343 nan 8.230 nan 0.000 0.417 135 D N 3.632 124.064 120.400 0.053 0.000 2.382 135 D HA 0.252 4.893 4.640 0.002 0.000 0.245 135 D C -0.454 175.879 176.300 0.056 0.000 1.120 135 D CA 0.136 54.158 54.000 0.036 0.000 0.890 135 D CB 1.712 42.537 40.800 0.042 0.000 1.201 135 D HN 0.244 nan 8.370 nan 0.000 0.433 136 V N 1.726 121.652 119.914 0.021 0.000 2.459 136 V HA 0.213 4.334 4.120 0.002 0.000 0.295 136 V C 0.470 176.689 176.094 0.210 0.000 1.029 136 V CA -0.632 61.717 62.300 0.082 0.000 0.874 136 V CB 1.865 33.678 31.823 -0.017 0.000 0.985 136 V HN 0.423 nan 8.190 nan 0.000 0.438 137 S N 4.448 120.317 115.700 0.282 0.000 2.513 137 S HA 0.495 4.966 4.470 0.002 0.000 0.276 137 S C -0.169 174.670 174.600 0.400 0.000 1.254 137 S CA -0.429 57.975 58.200 0.340 0.000 1.053 137 S CB 0.526 63.896 63.200 0.284 0.000 0.958 137 S HN 0.561 nan 8.310 nan 0.000 0.491 138 L N 6.714 128.118 121.223 0.301 0.000 2.418 138 L HA 0.190 4.531 4.340 0.002 0.000 0.274 138 L C -1.153 175.692 176.870 -0.042 0.000 1.135 138 L CA -1.375 53.412 54.840 -0.088 0.000 0.870 138 L CB 1.090 42.950 42.059 -0.331 0.000 1.154 138 L HN 0.551 nan 8.230 nan 0.000 0.462 139 P HA -0.039 nan 4.420 nan 0.000 0.241 139 P C -0.533 176.681 177.300 -0.142 0.000 1.191 139 P CA 0.679 63.769 63.100 -0.016 0.000 0.771 139 P CB 0.186 31.903 31.700 0.028 0.000 0.929 140 K N -1.525 118.747 120.400 -0.213 0.000 2.533 140 K HA 0.382 4.703 4.320 0.002 0.000 0.272 140 K C -1.303 175.164 176.600 -0.223 0.000 0.985 140 K CA -0.903 55.260 56.287 -0.207 0.000 0.876 140 K CB 0.981 33.389 32.500 -0.152 0.000 1.452 140 K HN -0.389 nan 8.250 nan 0.000 0.439 141 D N 1.150 121.445 120.400 -0.175 0.000 2.399 141 D HA 0.230 4.871 4.640 0.002 0.000 0.241 141 D C -0.585 175.653 176.300 -0.104 0.000 1.133 141 D CA 0.118 54.043 54.000 -0.125 0.000 0.890 141 D CB 0.785 41.537 40.800 -0.080 0.000 1.201 141 D HN 0.380 nan 8.370 nan 0.000 0.432 142 L N 1.007 122.186 121.223 -0.073 0.000 2.476 142 L HA 0.535 4.876 4.340 0.002 0.000 0.269 142 L C -1.142 175.726 176.870 -0.003 0.000 0.965 142 L CA -0.619 54.174 54.840 -0.078 0.000 0.845 142 L CB 1.671 43.631 42.059 -0.165 0.000 1.259 142 L HN 0.408 nan 8.230 nan 0.000 0.403 143 A N 5.185 128.014 122.820 0.016 0.000 2.317 143 A HA 0.855 5.176 4.320 0.002 0.000 0.327 143 A C -1.309 176.177 177.584 -0.163 0.000 1.178 143 A CA -0.410 51.606 52.037 -0.035 0.000 0.817 143 A CB 1.180 20.267 19.000 0.146 0.000 1.189 143 A HN 0.573 nan 8.150 nan 0.000 0.489 144 L N 3.096 124.155 121.223 -0.273 0.000 2.404 144 L HA 0.467 4.808 4.340 0.002 0.000 0.272 144 L C -0.241 176.466 176.870 -0.272 0.000 0.980 144 L CA -0.189 54.472 54.840 -0.299 0.000 0.836 144 L CB 1.239 43.142 42.059 -0.260 0.000 1.238 144 L HN 0.761 nan 8.230 nan 0.000 0.408 145 F N 1.922 121.771 119.950 -0.168 0.000 2.403 145 F HA 0.673 5.201 4.527 0.002 0.000 0.320 145 F C -2.132 173.605 175.800 -0.104 0.000 1.176 145 F CA -2.686 55.227 58.000 -0.145 0.000 1.206 145 F CB -0.364 38.573 39.000 -0.105 0.000 1.235 145 F HN 0.250 nan 8.300 nan 0.000 0.565 146 P HA -0.055 nan 4.420 nan 0.000 0.261 146 P C -0.708 176.726 177.300 0.224 0.000 1.173 146 P CA 1.050 64.231 63.100 0.135 0.000 0.760 146 P CB -0.124 31.593 31.700 0.028 0.000 0.783 147 H N -1.403 117.618 119.070 -0.082 0.000 3.211 147 H HA -0.232 4.325 4.556 0.002 0.000 0.240 147 H C 0.471 175.639 175.328 -0.266 0.000 1.148 147 H CA 0.121 56.062 56.048 -0.178 0.000 1.160 147 H CB -0.799 28.914 29.762 -0.081 0.000 1.232 147 H HN 0.541 nan 8.280 nan 0.000 0.321 148 Q N 1.465 121.058 119.800 -0.345 0.000 2.288 148 Q HA 0.223 4.564 4.340 0.002 0.000 0.254 148 Q C -0.431 175.304 176.000 -0.442 0.000 0.932 148 Q CA 0.045 55.481 55.803 -0.612 0.000 0.902 148 Q CB 1.025 28.927 28.738 -1.394 0.000 1.203 148 Q HN 0.131 nan 8.270 nan 0.000 0.415 149 T N 3.176 117.524 114.554 -0.343 0.000 2.767 149 T HA 0.485 4.836 4.350 0.002 0.000 0.284 149 T C -1.058 173.507 174.700 -0.225 0.000 0.973 149 T CA -0.460 61.482 62.100 -0.263 0.000 0.996 149 T CB 1.296 70.041 68.868 -0.205 0.000 0.927 149 T HN 0.434 nan 8.240 nan 0.000 0.456 150 V N 3.000 122.797 119.914 -0.196 0.000 3.130 150 V HA 0.881 5.002 4.120 0.002 0.000 0.310 150 V C -0.991 175.031 176.094 -0.120 0.000 1.158 150 V CA -0.650 61.554 62.300 -0.160 0.000 1.029 150 V CB 2.648 34.362 31.823 -0.181 0.000 1.057 150 V HN 1.026 nan 8.190 nan 0.000 0.436 151 S N 2.601 118.237 115.700 -0.107 0.000 2.568 151 S HA 0.879 5.350 4.470 0.002 0.000 0.293 151 S C -1.208 173.331 174.600 -0.103 0.000 1.089 151 S CA -0.738 57.407 58.200 -0.091 0.000 0.945 151 S CB 1.817 64.964 63.200 -0.087 0.000 1.077 151 S HN 0.811 nan 8.310 nan 0.000 0.485 152 V N 1.845 121.702 119.914 -0.094 0.000 2.483 152 V HA 0.446 4.567 4.120 0.002 0.000 0.297 152 V C -0.120 175.914 176.094 -0.100 0.000 1.027 152 V CA -0.533 61.689 62.300 -0.130 0.000 0.855 152 V CB 1.639 33.322 31.823 -0.233 0.000 0.995 152 V HN 1.039 nan 8.190 nan 0.000 0.424 153 T N 6.955 121.447 114.554 -0.104 0.000 2.794 153 T HA 0.552 4.903 4.350 0.002 0.000 0.296 153 T C -0.208 174.433 174.700 -0.097 0.000 0.949 153 T CA -0.000 62.037 62.100 -0.105 0.000 1.101 153 T CB 0.270 69.093 68.868 -0.075 0.000 0.905 153 T HN 0.343 nan 8.240 nan 0.000 0.516 154 L N 2.802 123.922 121.223 -0.171 0.000 2.313 154 L HA 0.422 4.763 4.340 0.002 0.000 0.283 154 L C 1.264 178.143 176.870 0.016 0.000 1.013 154 L CA -0.566 54.197 54.840 -0.128 0.000 0.816 154 L CB 1.858 43.662 42.059 -0.426 0.000 1.236 154 L HN 0.670 nan 8.230 nan 0.000 0.419 155 T N 1.491 116.138 114.554 0.156 0.000 3.071 155 T HA 0.125 4.476 4.350 0.002 0.000 0.239 155 T C 0.588 175.445 174.700 0.262 0.000 0.997 155 T CA 0.190 62.396 62.100 0.178 0.000 1.134 155 T CB 0.404 69.329 68.868 0.096 0.000 0.928 155 T HN 0.186 nan 8.240 nan 0.000 0.453 156 V N 5.233 125.303 119.914 0.260 0.000 2.450 156 V HA 0.249 4.371 4.120 0.002 0.000 0.281 156 V C -2.189 174.009 176.094 0.174 0.000 1.019 156 V CA -1.364 61.050 62.300 0.190 0.000 1.062 156 V CB 0.374 32.287 31.823 0.151 0.000 0.979 156 V HN 0.416 nan 8.190 nan 0.000 0.477 157 P HA 0.218 nan 4.420 nan 0.000 0.268 157 P C -2.295 174.822 177.300 -0.306 0.000 1.204 157 P CA -0.925 62.066 63.100 -0.181 0.000 0.768 157 P CB -0.127 31.514 31.700 -0.099 0.000 0.842 158 P HA 0.284 nan 4.420 nan 0.000 0.274 158 P C -2.536 174.683 177.300 -0.135 0.000 1.246 158 P CA -1.694 61.188 63.100 -0.364 0.000 0.795 158 P CB -0.850 30.523 31.700 -0.545 0.000 1.006 159 P HA 0.077 nan 4.420 nan 0.000 0.264 159 P C 0.187 177.507 177.300 0.034 0.000 1.193 159 P CA 0.300 63.396 63.100 -0.007 0.000 0.763 159 P CB 0.148 31.835 31.700 -0.021 0.000 0.810 160 S N 2.646 118.342 115.700 -0.008 0.000 2.549 160 S HA 0.250 4.721 4.470 0.002 0.000 0.283 160 S C 0.060 174.615 174.600 -0.076 0.000 1.320 160 S CA -0.236 57.967 58.200 0.004 0.000 1.058 160 S CB -0.407 62.779 63.200 -0.023 0.000 0.882 160 S HN 0.215 nan 8.310 nan 0.000 0.498 161 I N 6.212 126.730 120.570 -0.087 0.000 2.436 161 I HA 0.321 4.492 4.170 0.002 0.000 0.289 161 I C -2.332 173.756 176.117 -0.049 0.000 1.010 161 I CA -2.582 58.605 61.300 -0.188 0.000 1.098 161 I CB 1.969 39.676 38.000 -0.489 0.000 1.266 161 I HN 0.403 nan 8.210 nan 0.000 0.434 162 P HA 0.070 nan 4.420 nan 0.000 0.262 162 P C -0.258 177.042 177.300 -0.001 0.000 1.199 162 P CA 0.632 63.634 63.100 -0.163 0.000 0.763 162 P CB 0.099 31.684 31.700 -0.192 0.000 0.790 163 H N -0.848 118.256 119.070 0.057 0.000 3.434 163 H HA -0.132 4.426 4.556 0.002 0.000 0.191 163 H C -0.185 174.925 175.328 -0.363 0.000 1.037 163 H CA 0.720 56.686 56.048 -0.137 0.000 1.187 163 H CB -1.983 27.693 29.762 -0.144 0.000 1.080 163 H HN 0.656 nan 8.280 nan 0.000 0.338 164 H N -0.078 118.985 119.070 -0.010 0.000 2.747 164 H HA 0.696 5.253 4.556 0.001 0.000 0.371 164 H C 0.309 175.724 175.328 0.144 0.000 1.161 164 H CA -0.703 55.401 56.048 0.093 0.000 1.167 164 H CB 1.324 31.196 29.762 0.183 0.000 1.732 164 H HN -0.046 nan 8.280 nan 0.000 0.544 165 R N 2.280 122.939 120.500 0.265 0.000 2.480 165 R HA 0.315 4.656 4.340 0.002 0.000 0.306 165 R C -2.950 173.419 176.300 0.116 0.000 0.958 165 R CA -2.560 53.635 56.100 0.158 0.000 0.861 165 R CB 1.330 31.683 30.300 0.088 0.000 1.171 165 R HN 0.499 nan 8.270 nan 0.000 0.445 166 P HA 0.076 nan 4.420 nan 0.000 0.271 166 P C -0.371 176.901 177.300 -0.047 0.000 1.220 166 P CA 0.063 62.982 63.100 -0.301 0.000 0.768 166 P CB 0.860 32.283 31.700 -0.462 0.000 0.848 167 T N 0.866 115.405 114.554 -0.026 0.000 2.916 167 T HA 0.554 4.905 4.350 0.002 0.000 0.305 167 T C -0.531 174.154 174.700 -0.025 0.000 1.119 167 T CA -0.824 61.266 62.100 -0.016 0.000 1.008 167 T CB 1.080 69.944 68.868 -0.008 0.000 1.129 167 T HN 0.102 nan 8.240 nan 0.000 0.480 168 I N 2.609 123.057 120.570 -0.204 0.000 2.354 168 I HA 0.544 4.715 4.170 0.002 0.000 0.292 168 I C -0.870 174.966 176.117 -0.468 0.000 0.989 168 I CA -0.846 60.328 61.300 -0.210 0.000 1.188 168 I CB 1.032 38.885 38.000 -0.246 0.000 1.342 168 I HN 0.697 nan 8.210 nan 0.000 0.457 169 F N 2.666 122.518 119.950 -0.162 0.000 2.598 169 F HA 0.702 5.231 4.527 0.002 0.000 0.327 169 F C 1.003 176.732 175.800 -0.117 0.000 1.057 169 F CA -0.509 57.395 58.000 -0.159 0.000 0.957 169 F CB 1.670 40.563 39.000 -0.178 0.000 1.278 169 F HN 0.439 nan 8.300 nan 0.000 0.484 170 G N 0.370 109.264 108.800 0.155 0.000 2.547 170 G HA2 0.601 4.562 3.960 0.002 0.000 0.291 170 G HA3 0.601 4.562 3.960 0.002 0.000 0.291 170 G C -0.900 174.136 174.900 0.227 0.000 1.211 170 G CA -0.787 44.409 45.100 0.160 0.000 0.950 170 G HN 0.527 nan 8.290 nan 0.000 0.504 171 R N -0.413 120.150 120.500 0.105 0.000 2.604 171 R HA 0.345 4.686 4.340 0.002 0.000 0.287 171 R C 1.139 177.375 176.300 -0.106 0.000 0.970 171 R CA -0.583 55.544 56.100 0.045 0.000 0.946 171 R CB 1.755 32.060 30.300 0.008 0.000 1.127 171 R HN 0.499 nan 8.270 nan 0.000 0.473 172 S N 0.996 116.622 115.700 -0.123 0.000 2.382 172 S HA -0.130 4.341 4.470 0.002 0.000 0.228 172 S C 1.915 176.405 174.600 -0.183 0.000 1.027 172 S CA 1.392 59.426 58.200 -0.277 0.000 0.991 172 S CB -0.220 62.903 63.200 -0.128 0.000 0.823 172 S HN 0.919 nan 8.310 nan 0.000 0.469 173 G N 2.095 110.844 108.800 -0.084 0.000 2.491 173 G HA2 -0.186 3.775 3.960 0.002 0.000 0.218 173 G HA3 -0.186 3.775 3.960 0.002 0.000 0.218 173 G C 1.347 176.219 174.900 -0.045 0.000 1.180 173 G CA 0.814 45.888 45.100 -0.044 0.000 0.774 173 G HN 0.432 nan 8.290 nan 0.000 0.562 174 L N 0.683 121.883 121.223 -0.039 0.000 2.046 174 L HA -0.066 4.275 4.340 0.002 0.000 0.208 174 L C 3.467 180.306 176.870 -0.051 0.000 1.077 174 L CA 0.982 55.811 54.840 -0.018 0.000 0.747 174 L CB -0.449 41.622 42.059 0.019 0.000 0.896 174 L HN 0.323 nan 8.230 nan 0.000 0.432 175 A N -0.177 122.555 122.820 -0.146 0.000 1.892 175 A HA -0.277 4.044 4.320 0.002 0.000 0.218 175 A C 2.285 179.793 177.584 -0.126 0.000 1.188 175 A CA 1.926 53.843 52.037 -0.200 0.000 0.631 175 A CB -0.483 18.167 19.000 -0.583 0.000 0.822 175 A HN 0.314 nan 8.150 nan 0.000 0.447 176 M N -0.633 118.895 119.600 -0.119 0.000 2.195 176 M HA -0.194 4.287 4.480 0.002 0.000 0.260 176 M C 2.040 178.326 176.300 -0.025 0.000 1.066 176 M CA 1.429 56.691 55.300 -0.063 0.000 1.089 176 M CB -1.384 31.187 32.600 -0.048 0.000 1.377 176 M HN 0.543 nan 8.290 nan 0.000 0.411 177 Q N -0.900 118.892 119.800 -0.013 0.000 2.472 177 Q HA 0.074 4.415 4.340 0.002 0.000 0.208 177 Q C 1.063 177.082 176.000 0.032 0.000 0.958 177 Q CA 0.643 56.452 55.803 0.011 0.000 0.932 177 Q CB 0.139 28.886 28.738 0.014 0.000 1.007 177 Q HN 0.780 nan 8.270 nan 0.000 0.508 178 G N 0.458 109.280 108.800 0.036 0.000 2.159 178 G HA2 -0.175 3.786 3.960 0.002 0.000 0.227 178 G HA3 -0.175 3.786 3.960 0.002 0.000 0.227 178 G C -0.014 174.989 174.900 0.171 0.000 0.986 178 G CA -0.409 44.753 45.100 0.104 0.000 0.651 178 G HN 0.210 nan 8.290 nan 0.000 0.523 179 I N 1.898 122.527 120.570 0.099 0.000 2.297 179 I HA 0.450 4.621 4.170 0.002 0.000 0.291 179 I C 0.633 176.823 176.117 0.122 0.000 1.033 179 I CA -0.599 60.766 61.300 0.108 0.000 1.253 179 I CB 0.862 38.896 38.000 0.057 0.000 1.396 179 I HN 0.006 nan 8.210 nan 0.000 0.476 180 L N 6.379 127.728 121.223 0.210 0.000 2.322 180 L HA 0.566 4.907 4.340 0.002 0.000 0.279 180 L C -0.181 176.769 176.870 0.133 0.000 1.036 180 L CA -0.968 53.986 54.840 0.190 0.000 0.807 180 L CB 2.267 44.482 42.059 0.261 0.000 1.226 180 L HN 0.194 nan 8.230 nan 0.000 0.433 181 V N 2.935 122.909 119.914 0.100 0.000 2.427 181 V HA 0.258 4.379 4.120 0.002 0.000 0.286 181 V C 0.344 176.428 176.094 -0.017 0.000 1.034 181 V CA -0.847 61.469 62.300 0.027 0.000 0.893 181 V CB 1.670 33.484 31.823 -0.015 0.000 0.982 181 V HN 0.561 nan 8.190 nan 0.000 0.452 182 K N 5.865 126.229 120.400 -0.059 0.000 2.349 182 K HA 0.304 4.625 4.320 0.002 0.000 0.288 182 K C -2.526 173.944 176.600 -0.216 0.000 1.058 182 K CA -1.696 54.527 56.287 -0.106 0.000 0.953 182 K CB 1.270 33.715 32.500 -0.092 0.000 0.997 182 K HN 0.352 nan 8.250 nan 0.000 0.477 183 P HA -0.001 nan 4.420 nan 0.000 0.266 183 P C -0.730 176.292 177.300 -0.463 0.000 1.195 183 P CA -0.301 62.450 63.100 -0.582 0.000 0.768 183 P CB 0.377 31.586 31.700 -0.817 0.000 0.838 184 C N 0.909 119.923 119.300 -0.476 0.000 3.285 184 C HA 0.619 5.080 4.460 0.002 0.000 0.325 184 C C -0.442 174.400 174.990 -0.245 0.000 1.304 184 C CA -1.269 57.565 59.018 -0.305 0.000 1.319 184 C CB 1.365 28.967 27.740 -0.230 0.000 1.640 184 C HN 0.522 nan 8.230 nan 0.000 0.477 185 R N 0.900 121.311 120.500 -0.148 0.000 2.438 185 R HA 0.290 4.631 4.340 0.002 0.000 0.287 185 R C -0.755 175.565 176.300 0.034 0.000 1.077 185 R CA -0.168 55.901 56.100 -0.052 0.000 1.034 185 R CB 0.485 30.764 30.300 -0.035 0.000 0.993 185 R HN 0.818 nan 8.270 nan 0.000 0.459 186 W N 6.837 128.065 121.300 -0.121 0.000 2.228 186 W HA 0.247 4.907 4.660 0.001 0.000 0.364 186 W C -0.616 175.863 176.519 -0.066 0.000 0.917 186 W CA -0.973 56.315 57.345 -0.096 0.000 1.513 186 W CB 0.001 29.394 29.460 -0.112 0.000 1.494 186 W HN 0.588 nan 8.180 nan 0.000 0.346 187 R N 2.905 123.577 120.500 0.288 0.000 2.615 187 R HA 0.191 4.532 4.340 0.002 0.000 0.270 187 R C 1.785 178.207 176.300 0.204 0.000 1.081 187 R CA -0.519 55.684 56.100 0.171 0.000 1.154 187 R CB 1.084 31.431 30.300 0.078 0.000 1.063 187 R HN 0.349 nan 8.270 nan 0.000 0.519 188 R N 1.029 121.589 120.500 0.100 0.000 2.139 188 R HA -0.137 4.204 4.340 0.002 0.000 0.243 188 R C 1.710 178.069 176.300 0.099 0.000 1.145 188 R CA 1.711 57.852 56.100 0.068 0.000 0.976 188 R CB -0.384 29.932 30.300 0.026 0.000 0.866 188 R HN 0.783 nan 8.270 nan 0.000 0.449 189 G N 0.340 109.200 108.800 0.100 0.000 2.956 189 G HA2 0.288 4.249 3.960 0.002 0.000 0.207 189 G HA3 0.288 4.249 3.960 0.002 0.000 0.207 189 G C 0.370 175.349 174.900 0.132 0.000 1.162 189 G CA 0.452 45.609 45.100 0.094 0.000 0.796 189 G HN 0.599 nan 8.290 nan 0.000 0.527 190 G N -2.116 106.828 108.800 0.239 0.000 2.497 190 G HA2 0.240 4.202 3.960 0.002 0.000 0.686 190 G HA3 0.240 4.202 3.960 0.002 0.000 0.686 190 G C -1.286 173.611 174.900 -0.006 0.000 1.288 190 G CA -0.261 44.981 45.100 0.237 0.000 0.899 190 G HN 0.982 nan 8.290 nan 0.000 0.608 191 V N 0.219 119.931 119.914 -0.337 0.000 2.876 191 V HA 0.733 4.854 4.120 0.002 0.000 0.312 191 V C -1.294 174.603 176.094 -0.329 0.000 1.085 191 V CA -0.913 61.118 62.300 -0.450 0.000 0.945 191 V CB 2.163 33.465 31.823 -0.867 0.000 1.017 191 V HN 0.780 nan 8.190 nan 0.000 0.428 192 D N 4.670 124.934 120.400 -0.226 0.000 2.454 192 D HA 0.325 4.966 4.640 0.002 0.000 0.225 192 D C -0.391 175.814 176.300 -0.158 0.000 1.081 192 D CA 0.052 53.953 54.000 -0.164 0.000 0.864 192 D CB 1.703 42.434 40.800 -0.116 0.000 1.040 192 D HN 0.304 nan 8.370 nan 0.000 0.517 193 V N 1.882 121.715 119.914 -0.134 0.000 2.389 193 V HA 0.110 4.231 4.120 0.002 0.000 0.264 193 V C 0.855 176.926 176.094 -0.038 0.000 1.049 193 V CA -0.358 61.890 62.300 -0.087 0.000 0.932 193 V CB 1.193 33.016 31.823 0.000 0.000 1.011 193 V HN 0.397 nan 8.190 nan 0.000 0.475 194 S N 6.738 122.397 115.700 -0.067 0.000 2.465 194 S HA 0.583 5.054 4.470 0.002 0.000 0.279 194 S C -0.515 174.063 174.600 -0.036 0.000 1.201 194 S CA -0.565 57.597 58.200 -0.064 0.000 1.053 194 S CB -0.017 63.135 63.200 -0.081 0.000 0.953 194 S HN 0.555 nan 8.310 nan 0.000 0.488 195 L N 4.392 125.592 121.223 -0.038 0.000 2.334 195 L HA 0.537 4.878 4.340 0.002 0.000 0.276 195 L C -0.114 176.699 176.870 -0.095 0.000 1.014 195 L CA -0.717 54.110 54.840 -0.022 0.000 0.815 195 L CB 2.206 44.269 42.059 0.006 0.000 1.268 195 L HN 0.524 nan 8.230 nan 0.000 0.428 196 T N 1.323 115.823 114.554 -0.090 0.000 2.812 196 T HA 0.220 4.571 4.350 0.002 0.000 0.282 196 T C -0.314 174.240 174.700 -0.244 0.000 0.990 196 T CA -0.530 61.410 62.100 -0.267 0.000 0.960 196 T CB 1.372 69.987 68.868 -0.423 0.000 0.948 196 T HN 0.387 nan 8.240 nan 0.000 0.438 197 N N 2.355 120.879 118.700 -0.294 0.000 2.437 197 N HA 0.246 4.987 4.740 0.002 0.000 0.243 197 N C -0.284 175.141 175.510 -0.141 0.000 1.041 197 N CA -0.740 52.221 53.050 -0.149 0.000 0.940 197 N CB -0.023 38.376 38.487 -0.147 0.000 1.133 197 N HN 0.483 nan 8.380 nan 0.000 0.506 198 F N 0.655 120.609 119.950 0.007 0.000 2.765 198 F HA 0.152 4.681 4.527 0.003 0.000 0.302 198 F C 1.534 177.432 175.800 0.165 0.000 1.111 198 F CA -0.299 57.727 58.000 0.043 0.000 1.359 198 F CB 0.060 39.040 39.000 -0.035 0.000 1.097 198 F HN 0.358 nan 8.300 nan 0.000 0.577 199 S N -0.634 115.208 115.700 0.237 0.000 2.707 199 S HA 0.152 4.623 4.470 0.002 0.000 0.276 199 S C 0.706 175.349 174.600 0.071 0.000 1.179 199 S CA -0.381 57.901 58.200 0.138 0.000 0.992 199 S CB 1.139 64.385 63.200 0.077 0.000 1.030 199 S HN 0.232 nan 8.310 nan 0.000 0.554 200 D N -0.651 119.763 120.400 0.024 0.000 2.340 200 D HA 0.090 4.731 4.640 0.002 0.000 0.220 200 D C 0.210 176.503 176.300 -0.011 0.000 1.039 200 D CA 0.224 54.213 54.000 -0.019 0.000 0.866 200 D CB -0.132 40.656 40.800 -0.020 0.000 0.913 200 D HN 0.416 nan 8.370 nan 0.000 0.523 201 Q N 0.035 119.832 119.800 -0.005 0.000 2.257 201 Q HA 0.349 4.690 4.340 0.002 0.000 0.262 201 Q C -0.326 175.638 176.000 -0.060 0.000 0.997 201 Q CA -0.417 55.373 55.803 -0.022 0.000 0.873 201 Q CB 1.536 30.264 28.738 -0.016 0.000 1.312 201 Q HN -0.044 nan 8.270 nan 0.000 0.450 202 T N 1.374 115.863 114.554 -0.108 0.000 2.779 202 T HA 0.252 4.603 4.350 0.002 0.000 0.296 202 T C 0.006 174.433 174.700 -0.455 0.000 0.938 202 T CA -0.217 61.721 62.100 -0.270 0.000 1.119 202 T CB 0.294 68.973 68.868 -0.315 0.000 0.891 202 T HN 0.201 nan 8.240 nan 0.000 0.526 203 V N 5.317 124.974 119.914 -0.427 0.000 2.394 203 V HA 0.437 4.558 4.120 0.002 0.000 0.282 203 V C -0.423 175.402 176.094 -0.448 0.000 1.031 203 V CA -0.746 61.357 62.300 -0.329 0.000 0.881 203 V CB 0.743 32.482 31.823 -0.140 0.000 0.982 203 V HN 0.777 nan 8.190 nan 0.000 0.451 204 F N 5.409 125.354 119.950 -0.008 0.000 2.388 204 F HA 0.561 5.089 4.527 0.002 0.000 0.358 204 F C 0.050 175.834 175.800 -0.028 0.000 1.122 204 F CA -0.551 57.436 58.000 -0.022 0.000 1.056 204 F CB 1.184 40.175 39.000 -0.016 0.000 1.155 204 F HN 0.207 nan 8.300 nan 0.000 0.461 205 L N 4.397 125.680 121.223 0.100 0.000 2.272 205 L HA 0.402 4.743 4.340 0.002 0.000 0.289 205 L C -0.263 176.613 176.870 0.009 0.000 1.032 205 L CA -0.873 53.991 54.840 0.040 0.000 0.810 205 L CB 0.654 42.704 42.059 -0.015 0.000 1.205 205 L HN 0.505 nan 8.230 nan 0.000 0.422 206 N N 2.938 121.645 118.700 0.011 0.000 2.518 206 N HA 0.062 4.803 4.740 0.002 0.000 0.266 206 N C -0.058 175.391 175.510 -0.102 0.000 1.196 206 N CA -0.228 52.800 53.050 -0.037 0.000 0.947 206 N CB 0.981 39.462 38.487 -0.010 0.000 1.098 206 N HN 0.472 nan 8.380 nan 0.000 0.450 207 K N 1.748 122.020 120.400 -0.213 0.000 2.578 207 K HA -0.208 4.113 4.320 0.002 0.000 0.279 207 K C -0.189 176.171 176.600 -0.401 0.000 0.983 207 K CA 0.811 56.837 56.287 -0.435 0.000 1.078 207 K CB -0.019 32.091 32.500 -0.650 0.000 0.852 207 K HN 0.687 nan 8.250 nan 0.000 0.490 208 Y N -1.322 118.988 120.300 0.017 0.000 4.936 208 Y HA -0.340 4.211 4.550 0.002 0.000 0.260 208 Y C 0.645 176.589 175.900 0.074 0.000 0.928 208 Y CA 0.521 58.651 58.100 0.051 0.000 1.869 208 Y CB -1.279 37.207 38.460 0.043 0.000 1.344 208 Y HN 0.646 nan 8.280 nan 0.000 0.521 209 R N 2.456 123.053 120.500 0.162 0.000 2.522 209 R HA 0.160 4.501 4.340 0.002 0.000 0.284 209 R C -0.003 176.436 176.300 0.232 0.000 1.032 209 R CA -0.179 56.014 56.100 0.157 0.000 1.049 209 R CB 0.386 30.748 30.300 0.103 0.000 0.956 209 R HN 0.061 nan 8.270 nan 0.000 0.422 210 R N 4.616 125.237 120.500 0.202 0.000 2.387 210 R HA -0.018 4.323 4.340 0.002 0.000 0.321 210 R C 0.347 176.769 176.300 0.204 0.000 1.174 210 R CA 0.216 56.436 56.100 0.200 0.000 1.002 210 R CB -0.165 30.208 30.300 0.121 0.000 1.028 210 R HN 0.598 nan 8.270 nan 0.000 0.482 211 F N 0.475 120.448 119.950 0.038 0.000 2.695 211 F HA 0.289 4.817 4.527 0.002 0.000 0.303 211 F C 0.277 176.087 175.800 0.018 0.000 1.091 211 F CA -0.854 57.158 58.000 0.019 0.000 1.300 211 F CB 0.244 39.245 39.000 0.002 0.000 1.071 211 F HN 0.357 nan 8.300 nan 0.000 0.578 212 C N -0.022 118.952 119.300 -0.544 0.000 3.253 212 C HA 0.655 5.116 4.460 0.002 0.000 0.361 212 C C -1.639 173.199 174.990 -0.253 0.000 1.498 212 C CA -0.868 57.885 59.018 -0.442 0.000 1.163 212 C CB 1.126 28.439 27.740 -0.713 0.000 1.687 212 C HN 0.684 nan 8.230 nan 0.000 0.430 213 Q N 0.988 120.708 119.800 -0.134 0.000 2.359 213 Q HA 0.758 5.099 4.340 0.002 0.000 0.274 213 Q C -1.656 174.360 176.000 0.026 0.000 1.074 213 Q CA -0.694 55.092 55.803 -0.029 0.000 0.810 213 Q CB 2.159 30.904 28.738 0.012 0.000 1.342 213 Q HN 1.058 nan 8.270 nan 0.000 0.427 214 L N 2.332 123.586 121.223 0.052 0.000 2.275 214 L HA 0.630 4.971 4.340 0.002 0.000 0.288 214 L C -1.549 175.349 176.870 0.046 0.000 1.046 214 L CA -0.333 54.541 54.840 0.057 0.000 0.805 214 L CB 1.699 43.785 42.059 0.044 0.000 1.193 214 L HN 0.610 nan 8.230 nan 0.000 0.426 215 V N 5.660 125.609 119.914 0.058 0.000 2.531 215 V HA 0.314 4.435 4.120 0.002 0.000 0.301 215 V C -0.941 175.205 176.094 0.086 0.000 1.034 215 V CA -0.458 61.903 62.300 0.102 0.000 0.865 215 V CB 1.336 33.195 31.823 0.060 0.000 0.995 215 V HN 0.562 nan 8.190 nan 0.000 0.424 216 Y N 5.168 125.597 120.300 0.215 0.000 2.600 216 Y HA 0.442 4.993 4.550 0.001 0.000 0.351 216 Y C 0.384 176.519 175.900 0.393 0.000 1.042 216 Y CA -0.199 58.052 58.100 0.251 0.000 1.333 216 Y CB 0.508 39.083 38.460 0.193 0.000 1.172 216 Y HN 0.454 nan 8.280 nan 0.000 0.517 217 L N 3.764 125.238 121.223 0.417 0.000 2.349 217 L HA 0.184 4.525 4.340 0.002 0.000 0.275 217 L C 0.816 177.938 176.870 0.421 0.000 1.115 217 L CA -0.600 54.503 54.840 0.438 0.000 0.820 217 L CB 0.449 42.669 42.059 0.269 0.000 1.135 217 L HN 0.565 nan 8.230 nan 0.000 0.445 218 H N 3.755 123.027 119.070 0.335 0.000 3.001 218 H HA -0.059 4.499 4.556 0.003 0.000 0.334 218 H C 0.725 176.066 175.328 0.021 0.000 1.034 218 H CA 0.474 56.433 56.048 -0.149 0.000 1.420 218 H CB 1.048 30.760 29.762 -0.083 0.000 1.405 218 H HN 0.655 nan 8.280 nan 0.000 0.593 219 K N 4.125 124.312 120.400 -0.355 0.000 2.211 219 K HA -0.212 4.109 4.320 0.002 0.000 0.204 219 K C 1.796 178.415 176.600 0.032 0.000 1.047 219 K CA 1.554 57.782 56.287 -0.099 0.000 0.935 219 K CB -0.286 32.131 32.500 -0.139 0.000 0.728 219 K HN 0.658 nan 8.250 nan 0.000 0.452 220 H N 0.638 119.723 119.070 0.024 0.000 2.489 220 H HA -0.125 4.432 4.556 0.001 0.000 0.295 220 H C 0.911 176.145 175.328 -0.156 0.000 1.082 220 H CA 1.267 57.269 56.048 -0.077 0.000 1.295 220 H CB 0.156 29.835 29.762 -0.138 0.000 1.380 220 H HN 0.431 nan 8.280 nan 0.000 0.548 221 H N -0.392 118.754 119.070 0.127 0.000 2.548 221 H HA 0.177 4.734 4.556 0.001 0.000 0.265 221 H C 0.342 175.723 175.328 0.089 0.000 0.969 221 H CA 0.179 56.291 56.048 0.107 0.000 1.155 221 H CB 0.545 30.529 29.762 0.370 0.000 1.394 221 H HN 0.241 nan 8.280 nan 0.000 0.570 222 L N 0.572 121.859 121.223 0.107 0.000 2.341 222 L HA 0.403 4.744 4.340 0.002 0.000 0.278 222 L C 0.113 176.964 176.870 -0.033 0.000 1.005 222 L CA -0.371 54.498 54.840 0.049 0.000 0.818 222 L CB 2.443 44.530 42.059 0.047 0.000 1.259 222 L HN -0.124 nan 8.230 nan 0.000 0.418 223 T N -0.030 114.484 114.554 -0.066 0.000 2.993 223 T HA 0.236 4.587 4.350 0.002 0.000 0.312 223 T C 0.407 175.012 174.700 -0.159 0.000 1.115 223 T CA -0.360 61.692 62.100 -0.080 0.000 1.027 223 T CB 1.706 70.535 68.868 -0.065 0.000 1.116 223 T HN 0.520 nan 8.240 nan 0.000 0.464 224 S N 2.789 118.329 115.700 -0.267 0.000 2.593 224 S HA 0.308 4.779 4.470 0.002 0.000 0.217 224 S C -0.124 174.111 174.600 -0.608 0.000 0.966 224 S CA 0.073 57.989 58.200 -0.473 0.000 0.914 224 S CB -0.215 62.617 63.200 -0.614 0.000 0.776 224 S HN 0.582 nan 8.310 nan 0.000 0.523 225 F N 0.047 119.932 119.950 -0.107 0.000 2.492 225 F HA 0.405 4.933 4.527 0.001 0.000 0.327 225 F C -0.249 175.485 175.800 -0.110 0.000 1.079 225 F CA -1.401 56.559 58.000 -0.066 0.000 0.967 225 F CB 0.784 39.772 39.000 -0.020 0.000 1.169 225 F HN -0.032 nan 8.300 nan 0.000 0.472 226 Y N 2.007 122.401 120.300 0.157 0.000 2.683 226 Y HA 0.154 4.705 4.550 0.001 0.000 0.355 226 Y C 0.442 176.356 175.900 0.024 0.000 1.199 226 Y CA 0.186 58.319 58.100 0.055 0.000 1.654 226 Y CB -0.417 38.068 38.460 0.041 0.000 1.361 226 Y HN 0.425 nan 8.280 nan 0.000 0.493 227 S N 4.364 120.103 115.700 0.065 0.000 2.681 227 S HA 0.513 4.984 4.470 0.002 0.000 0.299 227 S C -2.450 172.103 174.600 -0.078 0.000 1.113 227 S CA -1.653 56.543 58.200 -0.007 0.000 1.013 227 S CB 1.252 64.420 63.200 -0.053 0.000 1.076 227 S HN 0.275 nan 8.310 nan 0.000 0.534 228 P HA 0.149 nan 4.420 nan 0.000 0.269 228 P C -0.452 176.677 177.300 -0.286 0.000 1.209 228 P CA 0.300 63.273 63.100 -0.211 0.000 0.776 228 P CB -0.007 31.652 31.700 -0.068 0.000 0.876 229 H N -1.030 117.895 119.070 -0.242 0.000 2.692 229 H HA -0.107 4.450 4.556 0.002 0.000 0.316 229 H C -0.075 174.464 175.328 -1.316 0.000 1.176 229 H CA 1.045 56.752 56.048 -0.569 0.000 1.142 229 H CB -1.944 27.564 29.762 -0.423 0.000 1.475 229 H HN 0.535 nan 8.280 nan 0.000 0.423 230 S N -0.717 114.561 115.700 -0.703 0.000 2.661 230 S HA 0.669 5.140 4.470 0.002 0.000 0.285 230 S C -0.906 173.645 174.600 -0.083 0.000 1.138 230 S CA -1.040 56.821 58.200 -0.566 0.000 0.855 230 S CB 4.070 67.044 63.200 -0.375 0.000 1.136 230 S HN 0.196 nan 8.310 nan 0.000 0.484 231 D N -0.454 119.999 120.400 0.088 0.000 2.936 231 D HA 0.571 5.212 4.640 0.002 0.000 0.238 231 D C 0.423 176.782 176.300 0.099 0.000 1.248 231 D CA -0.488 53.647 54.000 0.226 0.000 0.903 231 D CB 2.153 43.263 40.800 0.517 0.000 1.544 231 D HN 0.642 nan 8.370 nan 0.000 0.543 232 A N 2.360 125.210 122.820 0.051 0.000 2.167 232 A HA 0.163 4.484 4.320 0.002 0.000 0.214 232 A C 1.812 179.405 177.584 0.014 0.000 1.151 232 A CA 1.413 53.436 52.037 -0.022 0.000 0.735 232 A CB -0.161 18.821 19.000 -0.031 0.000 0.802 232 A HN 0.578 nan 8.150 nan 0.000 0.467 233 G N -0.404 108.445 108.800 0.082 0.000 2.408 233 G HA2 -0.041 3.921 3.960 0.002 0.000 0.217 233 G HA3 -0.041 3.921 3.960 0.002 0.000 0.217 233 G C 1.394 176.263 174.900 -0.051 0.000 1.150 233 G CA 1.307 46.453 45.100 0.078 0.000 0.776 233 G HN 0.305 nan 8.290 nan 0.000 0.542 234 V N 0.653 120.450 119.914 -0.194 0.000 2.273 234 V HA 0.080 4.201 4.120 0.002 0.000 0.242 234 V C 2.377 178.299 176.094 -0.286 0.000 1.035 234 V CA 1.097 63.162 62.300 -0.392 0.000 1.013 234 V CB -0.373 31.011 31.823 -0.731 0.000 0.652 234 V HN 0.267 nan 8.190 nan 0.000 0.452 235 L N -0.097 120.986 121.223 -0.233 0.000 2.667 235 L HA 0.589 4.930 4.340 0.002 0.000 0.232 235 L C 0.839 177.591 176.870 -0.197 0.000 1.138 235 L CA 0.538 55.230 54.840 -0.247 0.000 0.921 235 L CB -0.115 41.821 42.059 -0.205 0.000 1.180 235 L HN 0.548 nan 8.230 nan 0.000 0.487 236 G N 0.367 109.077 108.800 -0.150 0.000 2.316 236 G HA2 -0.092 3.870 3.960 0.002 0.000 0.349 236 G HA3 -0.092 3.870 3.960 0.002 0.000 0.349 236 G C -2.613 172.231 174.900 -0.093 0.000 1.274 236 G CA -0.366 44.661 45.100 -0.121 0.000 1.018 236 G HN -0.117 nan 8.290 nan 0.000 0.486 237 P HA 0.221 nan 4.420 nan 0.000 0.234 237 P C 1.330 178.582 177.300 -0.081 0.000 1.175 237 P CA 0.569 63.630 63.100 -0.064 0.000 0.801 237 P CB 0.297 31.968 31.700 -0.049 0.000 0.891 238 R N -0.128 120.314 120.500 -0.097 0.000 2.362 238 R HA 0.262 4.603 4.340 0.002 0.000 0.227 238 R C 0.046 176.258 176.300 -0.147 0.000 0.905 238 R CA 0.188 56.219 56.100 -0.116 0.000 1.067 238 R CB 0.356 30.595 30.300 -0.102 0.000 1.078 238 R HN 0.239 nan 8.270 nan 0.000 0.516 239 S N -0.342 115.274 115.700 -0.141 0.000 2.627 239 S HA 0.591 5.062 4.470 0.002 0.000 0.283 239 S C -0.875 173.637 174.600 -0.145 0.000 1.127 239 S CA -0.959 57.154 58.200 -0.146 0.000 0.863 239 S CB 2.076 65.212 63.200 -0.107 0.000 1.121 239 S HN -0.089 nan 8.310 nan 0.000 0.479 240 L N 1.312 122.449 121.223 -0.143 0.000 2.333 240 L HA 0.635 4.976 4.340 0.002 0.000 0.269 240 L C -0.819 176.055 176.870 0.007 0.000 1.010 240 L CA -0.589 54.187 54.840 -0.107 0.000 0.818 240 L CB 1.161 43.097 42.059 -0.205 0.000 1.306 240 L HN 0.764 nan 8.230 nan 0.000 0.430 241 F N 2.660 122.547 119.950 -0.104 0.000 2.411 241 F HA 0.526 5.054 4.527 0.001 0.000 0.355 241 F C 0.097 175.898 175.800 0.002 0.000 1.117 241 F CA -0.695 57.279 58.000 -0.042 0.000 1.139 241 F CB 0.605 39.545 39.000 -0.100 0.000 1.120 241 F HN 0.445 nan 8.300 nan 0.000 0.493 242 R N 7.776 128.015 120.500 -0.436 0.000 2.288 242 R HA 0.368 4.709 4.340 0.002 0.000 0.326 242 R C -1.239 174.743 176.300 -0.531 0.000 0.959 242 R CA -0.714 55.001 56.100 -0.641 0.000 0.834 242 R CB 0.467 30.472 30.300 -0.491 0.000 1.157 242 R HN 0.780 nan 8.270 nan 0.000 0.470 243 W N 3.388 124.384 121.300 -0.508 0.000 2.141 243 W HA 0.624 5.285 4.660 0.002 0.000 0.354 243 W C -0.403 176.248 176.519 0.220 0.000 1.297 243 W CA -0.974 56.230 57.345 -0.234 0.000 1.380 243 W CB 0.289 29.654 29.460 -0.158 0.000 1.168 243 W HN 0.561 nan 8.180 nan 0.000 0.639 244 A N 1.797 124.997 122.820 0.634 0.000 2.462 244 A HA 0.391 4.712 4.320 0.002 0.000 0.243 244 A C 0.318 178.133 177.584 0.385 0.000 1.076 244 A CA -0.161 52.189 52.037 0.522 0.000 0.773 244 A CB -0.295 19.015 19.000 0.516 0.000 1.010 244 A HN 0.803 nan 8.150 nan 0.000 0.493 245 S N 1.267 117.103 115.700 0.227 0.000 2.473 245 S HA 0.486 4.957 4.470 0.002 0.000 0.312 245 S C -0.126 174.525 174.600 0.086 0.000 1.087 245 S CA -0.681 57.614 58.200 0.158 0.000 1.077 245 S CB -0.503 62.728 63.200 0.053 0.000 1.065 245 S HN 0.650 nan 8.310 nan 0.000 0.510 246 c N 2.385 121.025 118.600 0.067 0.000 2.771 246 c HA 0.810 5.381 4.570 0.002 0.000 0.333 246 c C 0.439 174.520 174.090 -0.016 0.000 1.267 246 c CA -0.771 55.530 56.329 -0.047 0.000 1.721 246 c CB 1.740 44.127 42.510 -0.205 0.000 2.222 246 c HN 0.832 nan 8.230 nan 0.000 0.485 247 T N 1.231 115.795 114.554 0.016 0.000 2.797 247 T HA 0.515 4.866 4.350 0.002 0.000 0.279 247 T C -0.702 173.998 174.700 0.000 0.000 0.991 247 T CA -0.059 62.103 62.100 0.103 0.000 0.979 247 T CB 0.409 69.416 68.868 0.231 0.000 0.943 247 T HN 0.334 nan 8.240 nan 0.000 0.444 248 F N 2.288 122.264 119.950 0.045 0.000 2.412 248 F HA 0.353 4.878 4.527 -0.003 0.000 0.348 248 F C 1.088 176.960 175.800 0.120 0.000 1.102 248 F CA -0.338 57.715 58.000 0.089 0.000 1.196 248 F CB 0.767 39.734 39.000 -0.054 0.000 1.144 248 F HN 0.496 nan 8.300 nan 0.000 0.541 249 E N 3.670 124.058 120.200 0.315 0.000 2.283 249 E HA 0.095 4.446 4.350 0.002 0.000 0.258 249 E C -1.096 175.466 176.600 -0.063 0.000 0.893 249 E CA -0.624 55.796 56.400 0.034 0.000 0.798 249 E CB 1.098 30.619 29.700 -0.300 0.000 1.242 249 E HN 0.733 nan 8.360 nan 0.000 0.414 250 E N 3.425 123.448 120.200 -0.295 0.000 2.406 250 E HA 0.091 4.443 4.350 0.002 0.000 0.258 250 E C -1.065 175.319 176.600 -0.359 0.000 1.043 250 E CA 0.003 55.954 56.400 -0.748 0.000 0.929 250 E CB 0.632 30.012 29.700 -0.533 0.000 0.969 250 E HN 0.174 nan 8.360 nan 0.000 0.462 251 V N 8.051 127.772 119.914 -0.321 0.000 2.305 251 V HA 0.174 4.295 4.120 0.002 0.000 0.275 251 V C -1.859 174.145 176.094 -0.150 0.000 1.020 251 V CA -1.318 60.885 62.300 -0.162 0.000 0.811 251 V CB 1.244 33.014 31.823 -0.088 0.000 1.031 251 V HN 0.724 nan 8.190 nan 0.000 0.439 252 P HA -0.110 nan 4.420 nan 0.000 0.222 252 P C 1.775 178.999 177.300 -0.127 0.000 1.147 252 P CA 1.290 64.318 63.100 -0.121 0.000 0.790 252 P CB 0.241 31.883 31.700 -0.096 0.000 0.780 253 S N -0.808 114.826 115.700 -0.110 0.000 2.447 253 S HA -0.090 4.381 4.470 0.002 0.000 0.233 253 S C 1.850 176.364 174.600 -0.143 0.000 1.006 253 S CA 0.696 58.830 58.200 -0.111 0.000 0.957 253 S CB -1.544 61.609 63.200 -0.078 0.000 0.773 253 S HN 0.095 nan 8.310 nan 0.000 0.507 254 L N 1.153 122.292 121.223 -0.141 0.000 2.187 254 L HA 0.018 4.359 4.340 0.002 0.000 0.213 254 L C 1.870 178.463 176.870 -0.460 0.000 1.100 254 L CA 0.569 55.309 54.840 -0.166 0.000 0.765 254 L CB -1.099 40.941 42.059 -0.032 0.000 0.904 254 L HN 0.458 nan 8.230 nan 0.000 0.437 255 A N -0.093 122.395 122.820 -0.553 0.000 2.386 255 A HA 0.492 4.813 4.320 0.002 0.000 0.246 255 A C 0.138 177.349 177.584 -0.622 0.000 1.089 255 A CA 0.424 51.895 52.037 -0.945 0.000 0.790 255 A CB 0.734 19.459 19.000 -0.458 0.000 1.042 255 A HN 0.269 nan 8.150 nan 0.000 0.497 256 M N 0.000 119.285 119.600 -0.525 0.000 2.572 256 M HA 0.000 4.481 4.480 0.002 0.000 0.227 256 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 256 M CB 0.000 32.468 32.600 -0.220 0.000 1.302 256 M HN 0.000 nan 8.290 nan 0.000 0.411