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 2d81_1_A DATA FIRST_RESID 21 DATA SEQUENCE TALPAFNVNP NSVSVSGLAS GGYMAAQLGV AYSDVFNVGF GVFAGGPYDc DATA SEQUENCE ARNQYYTScM YNGYPSITTP TANMKSWSGN QIASVANLGQ RKIYMWTGSS DATA SEQUENCE DTTVGPNVMN QLKAQLGNFD NSANVSYVTT TGAVHTFPTD FNGAGDNScS DATA SEQUENCE LSTSPYISNc NYDGAGAALK WIYGSLNARN TGTLSGSVLS FAQSGSYGAN DATA SEQUENCE GMDTTGYLYV PQScASGATV cSLHVALHGc LQSYSSIGSR FIQNTGYNKW DATA SEQUENCE ADTNNMIILY PQAIPDYTIH AIWNGGVLSN PNGcWDWVGW YGSNADQIGG DATA SEQUENCE VQMAAIVGQV KQIVSGFQ 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.769 174.700 0.115 0.000 1.109 21 T CA 0.000 62.136 62.100 0.060 0.000 1.349 21 T CB 0.000 68.903 68.868 0.058 0.000 0.612 22 A N 1.906 124.788 122.820 0.103 0.000 2.322 22 A HA 0.762 5.059 4.320 -0.038 0.000 0.269 22 A C 0.017 177.672 177.584 0.118 0.000 1.094 22 A CA -0.529 51.591 52.037 0.138 0.000 0.807 22 A CB 0.266 19.320 19.000 0.089 0.000 1.047 22 A HN 0.842 nan 8.150 nan 0.000 0.487 23 L N 3.449 124.725 121.223 0.088 0.000 2.418 23 L HA 0.398 4.715 4.340 -0.038 0.000 0.274 23 L C -2.189 174.604 176.870 -0.128 0.000 1.135 23 L CA -1.298 53.425 54.840 -0.194 0.000 0.870 23 L CB 0.153 41.779 42.059 -0.721 0.000 1.154 23 L HN 0.390 nan 8.230 nan 0.000 0.462 24 P HA 0.291 nan 4.420 nan 0.000 0.274 24 P C -1.292 175.846 177.300 -0.270 0.000 1.237 24 P CA -0.406 62.543 63.100 -0.251 0.000 0.793 24 P CB 0.772 32.188 31.700 -0.472 0.000 0.977 25 A N 2.164 124.790 122.820 -0.325 0.000 2.331 25 A HA 0.625 4.922 4.320 -0.038 0.000 0.283 25 A C -0.771 176.560 177.584 -0.421 0.000 1.142 25 A CA -0.077 51.831 52.037 -0.216 0.000 0.812 25 A CB -0.402 18.525 19.000 -0.123 0.000 1.074 25 A HN 0.398 nan 8.150 nan 0.000 0.497 26 F N 0.361 120.290 119.950 -0.034 0.000 2.618 26 F HA 0.384 4.889 4.527 -0.038 0.000 0.332 26 F C 0.714 176.531 175.800 0.028 0.000 1.061 26 F CA -0.846 57.145 58.000 -0.015 0.000 0.974 26 F CB 1.453 40.434 39.000 -0.032 0.000 1.310 26 F HN 0.545 nan 8.300 nan 0.000 0.491 27 N N 1.413 120.266 118.700 0.255 0.000 2.895 27 N HA 0.234 4.951 4.740 -0.038 0.000 0.277 27 N C -1.566 174.101 175.510 0.262 0.000 1.185 27 N CA 0.206 53.390 53.050 0.224 0.000 1.106 27 N CB -0.224 38.352 38.487 0.147 0.000 1.422 27 N HN 0.308 nan 8.380 nan 0.000 0.521 28 V N 2.671 122.735 119.914 0.250 0.000 2.448 28 V HA 0.274 4.372 4.120 -0.038 0.000 0.295 28 V C 0.307 176.370 176.094 -0.052 0.000 1.025 28 V CA -1.224 61.143 62.300 0.112 0.000 0.859 28 V CB 1.544 33.394 31.823 0.046 0.000 0.988 28 V HN 0.483 nan 8.190 nan 0.000 0.431 29 N N 5.947 124.487 118.700 -0.268 0.000 2.475 29 N HA 0.162 4.879 4.740 -0.038 0.000 0.267 29 N C -1.811 173.401 175.510 -0.497 0.000 1.169 29 N CA -1.429 51.097 53.050 -0.873 0.000 0.947 29 N CB 1.980 40.111 38.487 -0.595 0.000 1.061 29 N HN 0.296 nan 8.380 nan 0.000 0.466 30 P HA -0.080 nan 4.420 nan 0.000 0.225 30 P C 0.249 177.426 177.300 -0.205 0.000 1.148 30 P CA 0.988 63.927 63.100 -0.269 0.000 0.779 30 P CB 0.118 31.692 31.700 -0.210 0.000 0.780 31 N N -1.470 117.095 118.700 -0.224 0.000 2.314 31 N HA -0.019 4.699 4.740 -0.038 0.000 0.200 31 N C 0.429 175.897 175.510 -0.069 0.000 1.135 31 N CA 0.249 53.223 53.050 -0.126 0.000 0.835 31 N CB -0.848 37.572 38.487 -0.111 0.000 0.989 31 N HN 0.004 nan 8.380 nan 0.000 0.478 32 S N -1.781 113.888 115.700 -0.052 0.000 2.754 32 S HA 0.310 4.757 4.470 -0.038 0.000 0.247 32 S C -0.174 174.524 174.600 0.164 0.000 1.031 32 S CA -0.653 57.597 58.200 0.083 0.000 1.014 32 S CB -0.283 62.971 63.200 0.091 0.000 0.918 32 S HN -0.026 nan 8.310 nan 0.000 0.519 33 V N 3.081 123.027 119.914 0.054 0.000 2.509 33 V HA 0.805 4.902 4.120 -0.038 0.000 0.284 33 V C 0.321 176.521 176.094 0.178 0.000 1.047 33 V CA 0.009 62.351 62.300 0.070 0.000 0.952 33 V CB 1.228 32.967 31.823 -0.141 0.000 0.988 33 V HN 0.721 nan 8.190 nan 0.000 0.469 34 S N 3.295 119.194 115.700 0.333 0.000 2.705 34 S HA 0.873 5.320 4.470 -0.038 0.000 0.280 34 S C -1.106 173.680 174.600 0.310 0.000 1.174 34 S CA -0.747 57.703 58.200 0.417 0.000 0.823 34 S CB 2.022 65.425 63.200 0.339 0.000 1.162 34 S HN 1.005 nan 8.310 nan 0.000 0.487 35 V N 0.820 120.807 119.914 0.122 0.000 3.048 35 V HA 0.896 4.993 4.120 -0.038 0.000 0.303 35 V C -1.149 174.941 176.094 -0.006 0.000 1.214 35 V CA 0.467 62.605 62.300 -0.271 0.000 0.984 35 V CB 1.839 33.341 31.823 -0.534 0.000 1.054 35 V HN 1.842 nan 8.190 nan 0.000 0.430 36 S N 3.530 119.219 115.700 -0.019 0.000 2.638 36 S HA 1.046 5.494 4.470 -0.038 0.000 0.274 36 S C -0.429 174.373 174.600 0.336 0.000 1.157 36 S CA -0.139 58.286 58.200 0.375 0.000 0.826 36 S CB 1.744 65.434 63.200 0.816 0.000 1.139 36 S HN 2.258 nan 8.310 nan 0.000 0.474 37 G N -0.515 108.597 108.800 0.521 0.000 2.523 37 G HA2 0.512 4.449 3.960 -0.038 0.000 0.291 37 G HA3 0.512 4.449 3.960 -0.038 0.000 0.291 37 G C -2.399 172.861 174.900 0.601 0.000 1.450 37 G CA -0.661 44.722 45.100 0.472 0.000 0.790 37 G HN 1.121 nan 8.290 nan 0.000 0.496 38 L N 1.036 122.579 121.223 0.533 0.000 2.307 38 L HA 0.762 5.079 4.340 -0.038 0.000 0.284 38 L C 1.098 178.168 176.870 0.333 0.000 1.023 38 L CA 1.519 56.649 54.840 0.484 0.000 0.810 38 L CB 0.886 43.294 42.059 0.581 0.000 1.231 38 L HN 2.566 nan 8.230 nan 0.000 0.423 39 A N 3.140 126.128 122.820 0.281 0.000 5.195 39 A HA -0.378 3.919 4.320 -0.038 0.000 0.310 39 A C 1.738 179.447 177.584 0.209 0.000 1.951 39 A CA 2.310 54.518 52.037 0.285 0.000 0.714 39 A CB -2.444 16.809 19.000 0.422 0.000 1.301 39 A HN 1.713 nan 8.150 nan 0.000 0.369 40 S N 0.130 115.978 115.700 0.247 0.000 2.399 40 S HA 0.143 4.590 4.470 -0.038 0.000 0.231 40 S C 2.097 176.900 174.600 0.337 0.000 1.022 40 S CA 1.988 60.333 58.200 0.241 0.000 0.983 40 S CB -1.159 62.321 63.200 0.466 0.000 0.803 40 S HN 2.217 nan 8.310 nan 0.000 0.480 41 G N 1.000 110.006 108.800 0.343 0.000 2.448 41 G HA2 0.212 4.149 3.960 -0.038 0.000 0.218 41 G HA3 0.212 4.149 3.960 -0.038 0.000 0.218 41 G C 1.327 176.290 174.900 0.106 0.000 1.135 41 G CA 0.467 45.676 45.100 0.182 0.000 0.784 41 G HN 0.637 nan 8.290 nan 0.000 0.543 42 G N -0.100 108.801 108.800 0.168 0.000 2.394 42 G HA2 -0.123 3.815 3.960 -0.038 0.000 0.215 42 G HA3 -0.123 3.815 3.960 -0.038 0.000 0.215 42 G C 1.527 176.430 174.900 0.005 0.000 1.165 42 G CA 0.613 45.782 45.100 0.115 0.000 0.784 42 G HN 0.358 nan 8.290 nan 0.000 0.535 43 Y N -0.135 120.120 120.300 -0.075 0.000 2.114 43 Y HA -0.166 4.362 4.550 -0.037 0.000 0.282 43 Y C 2.873 178.781 175.900 0.012 0.000 1.165 43 Y CA 2.028 60.065 58.100 -0.105 0.000 1.148 43 Y CB -0.355 37.867 38.460 -0.398 0.000 0.972 43 Y HN 0.224 nan 8.280 nan 0.000 0.504 44 M N 0.027 119.737 119.600 0.184 0.000 2.159 44 M HA -0.125 4.332 4.480 -0.038 0.000 0.263 44 M C 2.200 178.440 176.300 -0.100 0.000 1.063 44 M CA 1.911 57.249 55.300 0.063 0.000 1.110 44 M CB -0.794 31.772 32.600 -0.057 0.000 1.374 44 M HN 0.170 nan 8.290 nan 0.000 0.411 45 A N -0.214 122.530 122.820 -0.127 0.000 1.908 45 A HA -0.010 4.287 4.320 -0.038 0.000 0.218 45 A C 2.389 179.799 177.584 -0.291 0.000 1.181 45 A CA 2.272 54.186 52.037 -0.205 0.000 0.627 45 A CB -1.481 17.505 19.000 -0.024 0.000 0.818 45 A HN 0.655 nan 8.150 nan 0.000 0.445 46 A N -0.946 121.786 122.820 -0.147 0.000 1.930 46 A HA -0.180 4.117 4.320 -0.038 0.000 0.217 46 A C 2.112 179.595 177.584 -0.169 0.000 1.175 46 A CA 1.579 53.464 52.037 -0.252 0.000 0.627 46 A CB -0.526 18.507 19.000 0.055 0.000 0.815 46 A HN 0.665 nan 8.150 nan 0.000 0.443 47 Q N -0.475 119.367 119.800 0.070 0.000 2.084 47 Q HA -0.118 4.200 4.340 -0.038 0.000 0.202 47 Q C 2.068 178.115 176.000 0.079 0.000 0.978 47 Q CA 1.516 57.474 55.803 0.258 0.000 0.844 47 Q CB -0.327 28.581 28.738 0.282 0.000 0.898 47 Q HN 0.680 nan 8.270 nan 0.000 0.426 48 L N -0.372 120.773 121.223 -0.130 0.000 2.056 48 L HA -0.107 4.210 4.340 -0.038 0.000 0.207 48 L C 2.404 179.097 176.870 -0.295 0.000 1.078 48 L CA 1.141 55.848 54.840 -0.222 0.000 0.749 48 L CB -0.707 40.935 42.059 -0.695 0.000 0.901 48 L HN 0.329 nan 8.230 nan 0.000 0.433 49 G N -0.858 107.548 108.800 -0.656 0.000 2.448 49 G HA2 -0.139 3.798 3.960 -0.038 0.000 0.219 49 G HA3 -0.139 3.798 3.960 -0.038 0.000 0.219 49 G C 1.474 176.086 174.900 -0.481 0.000 1.127 49 G CA 0.932 45.528 45.100 -0.840 0.000 0.766 49 G HN 0.207 nan 8.290 nan 0.000 0.552 50 V N 0.754 120.411 119.914 -0.428 0.000 2.403 50 V HA 0.153 4.250 4.120 -0.038 0.000 0.239 50 V C 3.161 179.117 176.094 -0.229 0.000 1.041 50 V CA 1.541 63.623 62.300 -0.364 0.000 1.051 50 V CB -0.551 30.850 31.823 -0.702 0.000 0.704 50 V HN 0.382 nan 8.190 nan 0.000 0.472 51 A N -1.140 121.611 122.820 -0.116 0.000 1.933 51 A HA -0.143 4.154 4.320 -0.038 0.000 0.218 51 A C 1.486 178.955 177.584 -0.192 0.000 1.175 51 A CA 1.562 53.548 52.037 -0.085 0.000 0.628 51 A CB -0.498 18.549 19.000 0.079 0.000 0.814 51 A HN 0.639 nan 8.150 nan 0.000 0.444 52 Y N 0.220 120.559 120.300 0.065 0.000 2.685 52 Y HA 0.189 4.716 4.550 -0.038 0.000 0.339 52 Y C 1.843 177.848 175.900 0.174 0.000 0.961 52 Y CA -0.074 58.109 58.100 0.139 0.000 1.330 52 Y CB 0.112 38.730 38.460 0.264 0.000 1.269 52 Y HN 0.379 nan 8.280 nan 0.000 0.566 53 S N -1.255 114.541 115.700 0.159 0.000 2.440 53 S HA -0.231 4.216 4.470 -0.038 0.000 0.238 53 S C 1.631 176.312 174.600 0.135 0.000 1.010 53 S CA 1.623 59.912 58.200 0.149 0.000 0.972 53 S CB -0.161 63.076 63.200 0.062 0.000 0.774 53 S HN 0.675 nan 8.310 nan 0.000 0.501 54 D N 1.480 121.937 120.400 0.095 0.000 2.183 54 D HA -0.053 4.564 4.640 -0.038 0.000 0.203 54 D C 1.890 178.200 176.300 0.016 0.000 0.969 54 D CA 0.789 54.819 54.000 0.050 0.000 0.842 54 D CB -0.493 40.325 40.800 0.031 0.000 0.957 54 D HN 0.466 nan 8.370 nan 0.000 0.484 55 V N -0.129 119.792 119.914 0.013 0.000 2.379 55 V HA -0.041 4.056 4.120 -0.038 0.000 0.243 55 V C 0.908 176.752 176.094 -0.416 0.000 1.035 55 V CA 0.731 62.890 62.300 -0.234 0.000 1.035 55 V CB -0.592 31.008 31.823 -0.372 0.000 0.673 55 V HN 0.002 nan 8.190 nan 0.000 0.457 56 F N 2.510 122.488 119.950 0.047 0.000 2.573 56 F HA 0.237 4.741 4.527 -0.039 0.000 0.349 56 F C 1.164 177.004 175.800 0.066 0.000 1.213 56 F CA -0.590 57.439 58.000 0.048 0.000 1.300 56 F CB -0.702 38.328 39.000 0.051 0.000 1.661 56 F HN 0.275 nan 8.300 nan 0.000 0.616 57 N N -1.145 117.605 118.700 0.084 0.000 2.422 57 N HA -0.054 4.663 4.740 -0.038 0.000 0.181 57 N C 1.204 176.736 175.510 0.038 0.000 1.080 57 N CA 0.381 53.467 53.050 0.059 0.000 0.893 57 N CB -0.278 38.209 38.487 0.001 0.000 0.973 57 N HN 0.295 nan 8.380 nan 0.000 0.456 58 V N -1.053 118.873 119.914 0.020 0.000 2.446 58 V HA 0.385 4.482 4.120 -0.038 0.000 0.244 58 V C 1.337 177.405 176.094 -0.044 0.000 1.039 58 V CA 1.302 63.556 62.300 -0.077 0.000 1.045 58 V CB -0.712 30.962 31.823 -0.248 0.000 0.681 58 V HN 0.664 nan 8.190 nan 0.000 0.459 59 G N -0.176 108.673 108.800 0.082 0.000 2.350 59 G HA2 0.354 4.292 3.960 -0.038 0.000 0.276 59 G HA3 0.354 4.292 3.960 -0.038 0.000 0.276 59 G C -1.571 173.521 174.900 0.320 0.000 1.313 59 G CA -0.231 44.953 45.100 0.141 0.000 0.903 59 G HN 0.521 nan 8.290 nan 0.000 0.490 60 F N -1.875 118.144 119.950 0.116 0.000 2.711 60 F HA 0.895 5.400 4.527 -0.038 0.000 0.313 60 F C 0.008 175.915 175.800 0.178 0.000 1.141 60 F CA -0.821 57.255 58.000 0.127 0.000 0.941 60 F CB 1.365 40.381 39.000 0.027 0.000 1.349 60 F HN 1.251 nan 8.300 nan 0.000 0.464 61 G N 0.319 109.351 108.800 0.386 0.000 2.591 61 G HA2 0.633 4.570 3.960 -0.038 0.000 0.306 61 G HA3 0.633 4.570 3.960 -0.038 0.000 0.306 61 G C -2.344 172.713 174.900 0.262 0.000 1.334 61 G CA -1.190 44.082 45.100 0.287 0.000 0.981 61 G HN 0.739 nan 8.290 nan 0.000 0.491 62 V N 1.654 121.601 119.914 0.056 0.000 2.443 62 V HA 0.432 4.529 4.120 -0.038 0.000 0.293 62 V C -1.184 174.853 176.094 -0.095 0.000 1.021 62 V CA -0.684 61.650 62.300 0.057 0.000 0.848 62 V CB 1.228 33.073 31.823 0.036 0.000 0.998 62 V HN 0.609 nan 8.190 nan 0.000 0.424 63 F N 3.173 123.243 119.950 0.199 0.000 2.361 63 F HA 0.632 5.139 4.527 -0.034 0.000 0.364 63 F C 0.936 176.848 175.800 0.187 0.000 1.120 63 F CA -0.086 58.068 58.000 0.256 0.000 1.102 63 F CB 1.441 40.528 39.000 0.145 0.000 1.183 63 F HN 0.761 nan 8.300 nan 0.000 0.476 64 A N 2.240 125.204 122.820 0.241 0.000 2.687 64 A HA -0.035 4.262 4.320 -0.038 0.000 0.299 64 A C 0.803 178.416 177.584 0.049 0.000 1.497 64 A CA 0.818 52.929 52.037 0.123 0.000 0.751 64 A CB -1.830 17.316 19.000 0.243 0.000 1.048 64 A HN 1.104 nan 8.150 nan 0.000 0.464 65 G N -1.488 107.216 108.800 -0.160 0.000 3.039 65 G HA2 0.955 4.892 3.960 -0.038 0.000 0.159 65 G HA3 0.955 4.892 3.960 -0.038 0.000 0.159 65 G C 0.421 174.786 174.900 -0.892 0.000 1.284 65 G CA -0.041 44.710 45.100 -0.581 0.000 0.996 65 G HN 1.889 nan 8.290 nan 0.000 0.592 66 G N -1.775 106.095 108.800 -1.550 0.000 2.606 66 G HA2 0.593 4.530 3.960 -0.038 0.000 0.300 66 G HA3 0.593 4.530 3.960 -0.038 0.000 0.300 66 G C -3.290 171.420 174.900 -0.317 0.000 1.360 66 G CA -0.932 43.666 45.100 -0.837 0.000 0.783 66 G HN 0.446 nan 8.290 nan 0.000 0.484 67 P HA 0.055 nan 4.420 nan 0.000 0.263 67 P C -0.640 176.843 177.300 0.305 0.000 1.175 67 P CA 0.171 63.387 63.100 0.193 0.000 0.761 67 P CB 0.122 31.934 31.700 0.187 0.000 0.794 68 Y N 3.696 124.101 120.300 0.175 0.000 2.721 68 Y HA -0.077 4.450 4.550 -0.038 0.000 0.329 68 Y C 1.171 177.179 175.900 0.179 0.000 1.211 68 Y CA 1.053 59.264 58.100 0.185 0.000 1.512 68 Y CB -0.443 38.084 38.460 0.110 0.000 1.249 68 Y HN 0.573 nan 8.280 nan 0.000 0.549 69 D N 2.260 122.388 120.400 -0.453 0.000 3.068 69 D HA -0.292 4.325 4.640 -0.038 0.000 0.218 69 D C 1.164 177.395 176.300 -0.115 0.000 1.145 69 D CA 1.098 54.851 54.000 -0.413 0.000 0.896 69 D CB -1.404 39.100 40.800 -0.493 0.000 1.105 69 D HN 0.743 nan 8.370 nan 0.000 0.423 70 c N 0.107 118.778 118.600 0.118 0.000 2.401 70 c HA 0.037 4.584 4.570 -0.038 0.000 0.276 70 c C 2.500 176.675 174.090 0.141 0.000 1.233 70 c CA 1.851 58.297 56.329 0.194 0.000 1.753 70 c CB -1.287 41.460 42.510 0.395 0.000 2.029 70 c HN 0.631 nan 8.230 nan 0.000 0.478 71 A N -0.794 122.133 122.820 0.179 0.000 2.379 71 A HA 0.199 4.496 4.320 -0.038 0.000 0.236 71 A C 2.090 179.750 177.584 0.126 0.000 1.272 71 A CA 0.197 52.313 52.037 0.132 0.000 0.886 71 A CB -0.588 18.397 19.000 -0.025 0.000 0.962 71 A HN 0.719 nan 8.150 nan 0.000 0.504 72 R N 0.049 120.445 120.500 -0.174 0.000 2.075 72 R HA -0.017 4.300 4.340 -0.038 0.000 0.226 72 R C 0.433 176.627 176.300 -0.176 0.000 1.114 72 R CA 1.785 57.584 56.100 -0.502 0.000 0.972 72 R CB -0.040 29.672 30.300 -0.981 0.000 0.869 72 R HN 0.548 nan 8.270 nan 0.000 0.437 73 N N -0.217 118.424 118.700 -0.099 0.000 2.197 73 N HA 0.029 4.746 4.740 -0.038 0.000 0.228 73 N C -1.181 174.344 175.510 0.025 0.000 1.212 73 N CA -0.318 52.713 53.050 -0.031 0.000 0.883 73 N CB 1.135 39.591 38.487 -0.052 0.000 1.107 73 N HN 0.260 nan 8.380 nan 0.000 0.519 74 Q N -0.718 119.113 119.800 0.052 0.000 2.416 74 Q HA 0.260 4.577 4.340 -0.038 0.000 0.281 74 Q C -1.394 174.686 176.000 0.135 0.000 1.067 74 Q CA -0.907 54.954 55.803 0.095 0.000 0.809 74 Q CB 1.180 29.969 28.738 0.085 0.000 1.418 74 Q HN 0.039 nan 8.270 nan 0.000 0.411 75 Y N 2.148 122.456 120.300 0.013 0.000 2.578 75 Y HA -0.059 4.468 4.550 -0.038 0.000 0.339 75 Y C 0.987 176.863 175.900 -0.041 0.000 1.231 75 Y CA 0.256 58.346 58.100 -0.016 0.000 1.461 75 Y CB 0.541 38.960 38.460 -0.069 0.000 1.323 75 Y HN 0.765 nan 8.280 nan 0.000 0.590 76 Y N 0.778 120.690 120.300 -0.646 0.000 2.333 76 Y HA -0.130 4.397 4.550 -0.039 0.000 0.290 76 Y C 1.941 177.759 175.900 -0.136 0.000 1.144 76 Y CA 1.328 59.150 58.100 -0.463 0.000 1.228 76 Y CB -1.421 36.498 38.460 -0.902 0.000 0.985 76 Y HN 0.551 nan 8.280 nan 0.000 0.542 77 T N -3.173 110.868 114.554 -0.855 0.000 2.962 77 T HA -0.098 4.229 4.350 -0.038 0.000 0.270 77 T C 1.737 176.463 174.700 0.044 0.000 1.088 77 T CA 1.104 63.028 62.100 -0.293 0.000 1.127 77 T CB -0.730 68.087 68.868 -0.084 0.000 0.883 77 T HN 0.383 nan 8.240 nan 0.000 0.493 78 S N 0.265 116.003 115.700 0.063 0.000 2.515 78 S HA 0.034 4.481 4.470 -0.038 0.000 0.231 78 S C 1.447 176.127 174.600 0.133 0.000 0.987 78 S CA 0.399 58.672 58.200 0.122 0.000 0.936 78 S CB -0.472 62.803 63.200 0.125 0.000 0.766 78 S HN 0.673 nan 8.310 nan 0.000 0.528 79 c N 1.703 120.399 118.600 0.160 0.000 2.525 79 c HA 0.527 5.074 4.570 -0.038 0.000 0.313 79 c C 0.552 174.745 174.090 0.171 0.000 1.311 79 c CA -0.465 56.005 56.329 0.234 0.000 1.725 79 c CB -1.848 40.910 42.510 0.413 0.000 1.926 79 c HN 0.473 nan 8.230 nan 0.000 0.595 80 M N -2.347 117.271 119.600 0.029 0.000 2.948 80 M HA 0.347 4.804 4.480 -0.038 0.000 0.278 80 M C -0.410 175.792 176.300 -0.163 0.000 1.293 80 M CA -0.626 54.539 55.300 -0.224 0.000 0.777 80 M CB 0.978 33.194 32.600 -0.640 0.000 1.713 80 M HN 0.142 nan 8.290 nan 0.000 0.444 81 Y N -0.082 120.247 120.300 0.048 0.000 3.825 81 Y HA -0.279 4.248 4.550 -0.038 0.000 0.221 81 Y C 0.587 176.499 175.900 0.021 0.000 1.195 81 Y CA 0.625 58.745 58.100 0.033 0.000 1.699 81 Y CB -2.041 36.445 38.460 0.043 0.000 1.531 81 Y HN 0.892 nan 8.280 nan 0.000 0.640 82 N N -0.637 118.100 118.700 0.061 0.000 2.725 82 N HA -0.154 4.563 4.740 -0.038 0.000 0.249 82 N C 0.462 175.966 175.510 -0.011 0.000 1.103 82 N CA 1.092 54.139 53.050 -0.006 0.000 0.707 82 N CB -0.821 37.672 38.487 0.011 0.000 1.043 82 N HN 0.812 nan 8.380 nan 0.000 0.553 83 G N -1.237 107.587 108.800 0.041 0.000 2.535 83 G HA2 0.419 4.356 3.960 -0.038 0.000 0.282 83 G HA3 0.419 4.356 3.960 -0.038 0.000 0.282 83 G C -0.681 174.213 174.900 -0.011 0.000 1.350 83 G CA -0.397 44.763 45.100 0.100 0.000 1.039 83 G HN 0.242 nan 8.290 nan 0.000 0.509 84 Y N 1.668 121.997 120.300 0.049 0.000 2.944 84 Y HA 0.307 4.832 4.550 -0.042 0.000 0.335 84 Y C -1.586 174.342 175.900 0.047 0.000 1.075 84 Y CA -1.926 56.196 58.100 0.037 0.000 1.240 84 Y CB 0.801 39.274 38.460 0.021 0.000 1.167 84 Y HN 0.255 nan 8.280 nan 0.000 0.555 85 P HA -0.003 nan 4.420 nan 0.000 0.269 85 P C 0.208 177.582 177.300 0.123 0.000 1.209 85 P CA 0.022 63.204 63.100 0.136 0.000 0.776 85 P CB 1.509 33.292 31.700 0.139 0.000 0.876 86 S N 1.295 117.055 115.700 0.100 0.000 2.564 86 S HA 0.244 4.691 4.470 -0.038 0.000 0.278 86 S C 1.088 175.729 174.600 0.067 0.000 1.333 86 S CA -0.687 57.557 58.200 0.074 0.000 1.048 86 S CB -0.496 62.734 63.200 0.051 0.000 0.900 86 S HN 0.456 nan 8.310 nan 0.000 0.505 87 I N 1.632 122.235 120.570 0.056 0.000 4.050 87 I HA 0.271 4.418 4.170 -0.038 0.000 0.327 87 I C 1.129 177.264 176.117 0.030 0.000 1.473 87 I CA -0.468 60.864 61.300 0.054 0.000 1.124 87 I CB -0.119 37.923 38.000 0.070 0.000 1.129 87 I HN 0.450 nan 8.210 nan 0.000 0.428 88 T N 1.327 115.889 114.554 0.014 0.000 2.643 88 T HA -0.142 4.185 4.350 -0.038 0.000 0.264 88 T C 1.802 176.488 174.700 -0.023 0.000 1.045 88 T CA 2.664 64.761 62.100 -0.004 0.000 1.155 88 T CB -0.348 68.516 68.868 -0.008 0.000 0.863 88 T HN 0.436 nan 8.240 nan 0.000 0.420 89 T N 2.153 116.686 114.554 -0.035 0.000 2.857 89 T HA -0.011 4.316 4.350 -0.038 0.000 0.266 89 T C -0.656 173.974 174.700 -0.117 0.000 1.048 89 T CA 0.892 62.947 62.100 -0.076 0.000 1.139 89 T CB -1.095 67.730 68.868 -0.073 0.000 0.874 89 T HN 0.319 nan 8.240 nan 0.000 0.455 90 P HA -0.041 nan 4.420 nan 0.000 0.215 90 P C 1.585 178.874 177.300 -0.018 0.000 1.153 90 P CA 1.230 64.291 63.100 -0.065 0.000 0.853 90 P CB -0.207 31.506 31.700 0.021 0.000 0.788 91 T N -0.770 113.807 114.554 0.038 0.000 2.777 91 T HA -0.089 4.239 4.350 -0.038 0.000 0.266 91 T C 1.893 176.624 174.700 0.050 0.000 1.040 91 T CA 1.482 63.654 62.100 0.121 0.000 1.141 91 T CB -0.925 68.009 68.868 0.111 0.000 0.868 91 T HN 0.026 nan 8.240 nan 0.000 0.444 92 A N 2.110 124.900 122.820 -0.050 0.000 1.940 92 A HA -0.172 4.125 4.320 -0.038 0.000 0.219 92 A C 2.140 179.564 177.584 -0.267 0.000 1.176 92 A CA 1.840 53.813 52.037 -0.107 0.000 0.631 92 A CB -0.883 18.053 19.000 -0.106 0.000 0.814 92 A HN 0.617 nan 8.150 nan 0.000 0.446 93 N N -0.781 117.640 118.700 -0.464 0.000 2.120 93 N HA -0.123 4.594 4.740 -0.038 0.000 0.188 93 N C 1.872 176.816 175.510 -0.945 0.000 1.024 93 N CA 1.505 53.897 53.050 -1.097 0.000 0.852 93 N CB -0.254 37.300 38.487 -1.555 0.000 1.003 93 N HN 0.477 nan 8.380 nan 0.000 0.424 94 M N 1.026 120.378 119.600 -0.414 0.000 2.108 94 M HA -0.192 4.266 4.480 -0.038 0.000 0.261 94 M C 1.895 178.054 176.300 -0.236 0.000 1.066 94 M CA 1.627 56.756 55.300 -0.284 0.000 1.107 94 M CB -0.180 32.213 32.600 -0.346 0.000 1.356 94 M HN 0.075 nan 8.290 nan 0.000 0.406 95 K N -0.390 119.948 120.400 -0.105 0.000 2.057 95 K HA -0.073 4.224 4.320 -0.038 0.000 0.207 95 K C 2.102 178.675 176.600 -0.044 0.000 1.049 95 K CA 1.634 57.919 56.287 -0.003 0.000 0.931 95 K CB -0.185 32.363 32.500 0.079 0.000 0.714 95 K HN 0.204 nan 8.250 nan 0.000 0.440 96 S N 0.044 115.663 115.700 -0.135 0.000 2.383 96 S HA -0.096 4.351 4.470 -0.038 0.000 0.227 96 S C 1.251 175.917 174.600 0.110 0.000 1.026 96 S CA 0.824 58.985 58.200 -0.064 0.000 0.981 96 S CB -0.126 62.981 63.200 -0.155 0.000 0.818 96 S HN 0.383 nan 8.310 nan 0.000 0.472 97 W N 2.016 123.310 121.300 -0.010 0.000 3.139 97 W HA 0.431 5.071 4.660 -0.034 0.000 0.260 97 W C 1.148 177.637 176.519 -0.050 0.000 1.312 97 W CA -1.048 56.284 57.345 -0.021 0.000 1.606 97 W CB -1.422 28.035 29.460 -0.005 0.000 1.118 97 W HN 0.130 nan 8.180 nan 0.000 0.675 98 S N 0.667 116.437 115.700 0.118 0.000 2.596 98 S HA 0.311 4.758 4.470 -0.038 0.000 0.298 98 S C 1.414 176.033 174.600 0.032 0.000 1.255 98 S CA 1.508 59.723 58.200 0.025 0.000 1.083 98 S CB -0.026 63.160 63.200 -0.022 0.000 0.837 98 S HN 0.639 nan 8.310 nan 0.000 0.499 99 G N 4.905 113.710 108.800 0.007 0.000 2.195 99 G HA2 -0.227 3.710 3.960 -0.038 0.000 0.246 99 G HA3 -0.227 3.710 3.960 -0.038 0.000 0.246 99 G C 0.630 175.531 174.900 0.002 0.000 0.984 99 G CA 0.408 45.509 45.100 0.002 0.000 0.633 99 G HN 0.634 nan 8.290 nan 0.000 0.525 100 N N -0.533 118.177 118.700 0.016 0.000 3.261 100 N HA 0.089 4.806 4.740 -0.038 0.000 0.217 100 N C 1.854 177.338 175.510 -0.044 0.000 1.152 100 N CA 0.811 53.860 53.050 -0.002 0.000 1.153 100 N CB -0.369 38.133 38.487 0.024 0.000 1.474 100 N HN 0.249 nan 8.380 nan 0.000 0.577 101 Q N 1.128 120.895 119.800 -0.054 0.000 2.369 101 Q HA 0.199 4.516 4.340 -0.038 0.000 0.206 101 Q C 0.564 176.498 176.000 -0.110 0.000 0.963 101 Q CA 0.755 56.459 55.803 -0.164 0.000 0.894 101 Q CB 0.086 28.548 28.738 -0.459 0.000 0.965 101 Q HN 0.545 nan 8.270 nan 0.000 0.475 102 I N -5.176 115.380 120.570 -0.024 0.000 3.074 102 I HA 0.776 4.923 4.170 -0.038 0.000 0.310 102 I C -0.841 175.220 176.117 -0.094 0.000 1.153 102 I CA -1.971 59.283 61.300 -0.076 0.000 0.993 102 I CB 1.485 39.475 38.000 -0.016 0.000 1.237 102 I HN -0.233 nan 8.210 nan 0.000 0.443 103 A N 2.242 124.980 122.820 -0.136 0.000 2.466 103 A HA 0.304 4.602 4.320 -0.038 0.000 0.238 103 A C 0.546 178.085 177.584 -0.075 0.000 1.074 103 A CA 0.160 52.142 52.037 -0.092 0.000 0.774 103 A CB 0.148 19.105 19.000 -0.071 0.000 1.015 103 A HN 0.872 nan 8.150 nan 0.000 0.498 104 S N 0.154 115.825 115.700 -0.047 0.000 2.575 104 S HA 0.084 4.532 4.470 -0.038 0.000 0.295 104 S C 1.290 175.850 174.600 -0.066 0.000 1.267 104 S CA -0.006 58.169 58.200 -0.041 0.000 1.074 104 S CB -0.091 63.101 63.200 -0.014 0.000 0.829 104 S HN 1.707 nan 8.310 nan 0.000 0.497 105 V N 3.906 123.752 119.914 -0.112 0.000 3.078 105 V HA 0.056 4.154 4.120 -0.038 0.000 0.265 105 V C 2.305 178.382 176.094 -0.028 0.000 1.122 105 V CA 1.514 63.702 62.300 -0.186 0.000 1.141 105 V CB -1.774 29.776 31.823 -0.456 0.000 0.735 105 V HN 0.927 nan 8.190 nan 0.000 0.498 106 A N 1.475 124.306 122.820 0.017 0.000 1.978 106 A HA -0.219 4.078 4.320 -0.038 0.000 0.220 106 A C 2.052 179.664 177.584 0.048 0.000 1.170 106 A CA 2.120 54.188 52.037 0.052 0.000 0.636 106 A CB -0.844 18.179 19.000 0.038 0.000 0.810 106 A HN 0.616 nan 8.150 nan 0.000 0.448 107 N N 0.339 119.056 118.700 0.029 0.000 2.149 107 N HA -0.122 4.595 4.740 -0.038 0.000 0.188 107 N C 1.466 177.017 175.510 0.068 0.000 1.019 107 N CA 1.307 54.381 53.050 0.041 0.000 0.857 107 N CB -0.559 37.949 38.487 0.034 0.000 0.997 107 N HN 0.555 nan 8.380 nan 0.000 0.426 108 L N 0.044 121.313 121.223 0.077 0.000 2.353 108 L HA -0.031 4.286 4.340 -0.038 0.000 0.220 108 L C 2.111 179.056 176.870 0.124 0.000 1.133 108 L CA 0.746 55.663 54.840 0.128 0.000 0.798 108 L CB -0.595 41.548 42.059 0.141 0.000 0.922 108 L HN 0.190 nan 8.230 nan 0.000 0.445 109 G N -0.959 107.904 108.800 0.104 0.000 2.650 109 G HA2 -0.118 3.819 3.960 -0.038 0.000 0.214 109 G HA3 -0.118 3.819 3.960 -0.038 0.000 0.214 109 G C 1.018 175.950 174.900 0.055 0.000 1.136 109 G CA 0.035 45.185 45.100 0.083 0.000 0.789 109 G HN 0.423 nan 8.290 nan 0.000 0.536 110 Q N 0.208 120.038 119.800 0.050 0.000 2.318 110 Q HA 0.272 4.589 4.340 -0.038 0.000 0.371 110 Q C -0.502 175.511 176.000 0.023 0.000 0.896 110 Q CA -0.363 55.456 55.803 0.026 0.000 1.134 110 Q CB 1.039 29.788 28.738 0.019 0.000 1.329 110 Q HN 0.084 nan 8.270 nan 0.000 0.413 111 R N 0.792 121.311 120.500 0.032 0.000 2.686 111 R HA 0.429 4.746 4.340 -0.038 0.000 0.286 111 R C -0.515 175.771 176.300 -0.023 0.000 0.969 111 R CA -0.909 55.204 56.100 0.022 0.000 0.898 111 R CB 1.540 31.897 30.300 0.095 0.000 1.183 111 R HN -0.037 nan 8.270 nan 0.000 0.456 112 K N 3.048 123.407 120.400 -0.069 0.000 2.312 112 K HA 0.414 4.711 4.320 -0.038 0.000 0.287 112 K C 0.187 176.774 176.600 -0.022 0.000 1.062 112 K CA -0.107 56.145 56.287 -0.059 0.000 0.934 112 K CB 0.685 33.037 32.500 -0.246 0.000 1.027 112 K HN 0.513 nan 8.250 nan 0.000 0.478 113 I N 3.609 124.239 120.570 0.099 0.000 2.418 113 I HA 0.204 4.351 4.170 -0.038 0.000 0.287 113 I C -0.813 175.305 176.117 0.002 0.000 1.008 113 I CA -1.201 59.983 61.300 -0.193 0.000 1.104 113 I CB 1.247 39.009 38.000 -0.397 0.000 1.264 113 I HN 0.456 nan 8.210 nan 0.000 0.438 114 Y N 7.696 127.896 120.300 -0.167 0.000 2.352 114 Y HA 0.730 5.259 4.550 -0.036 0.000 0.339 114 Y C -0.939 174.770 175.900 -0.318 0.000 0.992 114 Y CA -0.733 57.197 58.100 -0.283 0.000 1.100 114 Y CB 1.482 39.848 38.460 -0.156 0.000 1.192 114 Y HN 0.482 nan 8.280 nan 0.000 0.458 115 M N 6.074 125.028 119.600 -1.077 0.000 2.393 115 M HA 0.284 4.742 4.480 -0.038 0.000 0.299 115 M C -1.883 173.695 176.300 -1.204 0.000 1.103 115 M CA -0.494 54.263 55.300 -0.905 0.000 0.910 115 M CB 2.581 34.867 32.600 -0.524 0.000 1.659 115 M HN 0.833 nan 8.290 nan 0.000 0.445 116 W N 1.798 122.464 121.300 -1.057 0.000 3.022 116 W HA 0.719 5.356 4.660 -0.038 0.000 0.335 116 W C -1.569 174.643 176.519 -0.512 0.000 1.133 116 W CA -0.229 56.643 57.345 -0.789 0.000 1.219 116 W CB 1.910 31.100 29.460 -0.451 0.000 1.409 116 W HN 0.585 nan 8.180 nan 0.000 0.507 117 T N 3.271 116.925 114.554 -1.501 0.000 2.916 117 T HA 0.614 4.941 4.350 -0.038 0.000 0.305 117 T C -0.407 173.192 174.700 -1.835 0.000 1.119 117 T CA -0.257 60.992 62.100 -1.418 0.000 1.008 117 T CB 0.893 69.343 68.868 -0.696 0.000 1.129 117 T HN 0.808 nan 8.240 nan 0.000 0.480 118 G N 1.245 109.200 108.800 -1.408 0.000 2.415 118 G HA2 0.410 4.347 3.960 -0.038 0.000 0.269 118 G HA3 0.410 4.347 3.960 -0.038 0.000 0.269 118 G C 1.210 175.886 174.900 -0.373 0.000 1.209 118 G CA 0.092 44.787 45.100 -0.675 0.000 0.835 118 G HN 0.957 nan 8.290 nan 0.000 0.534 119 S N 0.368 115.923 115.700 -0.242 0.000 2.453 119 S HA -0.047 4.400 4.470 -0.038 0.000 0.231 119 S C 1.713 176.262 174.600 -0.085 0.000 1.005 119 S CA 1.128 59.235 58.200 -0.155 0.000 0.949 119 S CB 0.153 63.285 63.200 -0.113 0.000 0.774 119 S HN 0.299 nan 8.310 nan 0.000 0.510 120 S N 1.424 117.093 115.700 -0.053 0.000 2.572 120 S HA 0.217 4.664 4.470 -0.038 0.000 0.228 120 S C -0.096 174.522 174.600 0.031 0.000 0.963 120 S CA -0.438 57.762 58.200 0.000 0.000 0.939 120 S CB -0.107 63.108 63.200 0.024 0.000 0.804 120 S HN 0.559 nan 8.310 nan 0.000 0.480 121 D N 2.962 123.368 120.400 0.010 0.000 2.339 121 D HA 0.089 4.706 4.640 -0.038 0.000 0.256 121 D C 0.826 177.160 176.300 0.057 0.000 1.214 121 D CA 0.344 54.386 54.000 0.070 0.000 0.877 121 D CB 0.943 41.777 40.800 0.056 0.000 1.111 121 D HN 0.240 nan 8.370 nan 0.000 0.478 122 T N -0.349 114.261 114.554 0.093 0.000 3.182 122 T HA 0.134 4.461 4.350 -0.038 0.000 0.277 122 T C 1.190 175.978 174.700 0.147 0.000 1.013 122 T CA -0.295 61.868 62.100 0.104 0.000 0.900 122 T CB 0.298 69.234 68.868 0.113 0.000 1.098 122 T HN 0.210 nan 8.240 nan 0.000 0.543 123 T N 0.938 115.522 114.554 0.049 0.000 3.004 123 T HA 0.209 4.536 4.350 -0.038 0.000 0.243 123 T C 1.706 176.230 174.700 -0.293 0.000 1.020 123 T CA 0.547 62.586 62.100 -0.102 0.000 1.145 123 T CB 0.101 68.764 68.868 -0.341 0.000 0.876 123 T HN 0.226 nan 8.240 nan 0.000 0.449 124 V N -0.309 119.475 119.914 -0.217 0.000 3.204 124 V HA 0.645 4.742 4.120 -0.038 0.000 0.218 124 V C 1.095 177.151 176.094 -0.064 0.000 1.159 124 V CA 0.666 62.892 62.300 -0.123 0.000 1.282 124 V CB -0.422 31.384 31.823 -0.028 0.000 1.225 124 V HN 0.702 nan 8.190 nan 0.000 0.509 125 G N -0.084 108.692 108.800 -0.041 0.000 2.515 125 G HA2 -0.034 3.903 3.960 -0.038 0.000 0.686 125 G HA3 -0.034 3.903 3.960 -0.038 0.000 0.686 125 G C -2.521 172.307 174.900 -0.119 0.000 1.274 125 G CA -0.248 44.811 45.100 -0.069 0.000 0.874 125 G HN 0.219 nan 8.290 nan 0.000 0.631 126 P HA -0.105 nan 4.420 nan 0.000 0.216 126 P C 1.575 178.783 177.300 -0.153 0.000 1.150 126 P CA 1.868 64.890 63.100 -0.131 0.000 0.843 126 P CB -0.087 31.540 31.700 -0.122 0.000 0.787 127 N N -1.233 117.321 118.700 -0.243 0.000 2.244 127 N HA -0.082 4.635 4.740 -0.038 0.000 0.183 127 N C 1.442 176.755 175.510 -0.329 0.000 1.016 127 N CA 0.548 53.326 53.050 -0.454 0.000 0.866 127 N CB -0.319 37.687 38.487 -0.802 0.000 0.980 127 N HN -0.035 nan 8.380 nan 0.000 0.430 128 V N 0.957 120.754 119.914 -0.195 0.000 2.346 128 V HA -0.114 3.983 4.120 -0.038 0.000 0.244 128 V C 2.255 178.296 176.094 -0.089 0.000 1.037 128 V CA 1.159 63.395 62.300 -0.107 0.000 1.029 128 V CB -0.292 31.494 31.823 -0.062 0.000 0.663 128 V HN 0.347 nan 8.190 nan 0.000 0.454 129 M N 0.520 120.064 119.600 -0.093 0.000 2.213 129 M HA -0.162 4.295 4.480 -0.038 0.000 0.263 129 M C 2.070 178.412 176.300 0.070 0.000 1.062 129 M CA 1.666 56.940 55.300 -0.042 0.000 1.105 129 M CB -1.651 30.897 32.600 -0.087 0.000 1.385 129 M HN 0.504 nan 8.290 nan 0.000 0.417 130 N N 0.045 118.745 118.700 0.000 0.000 2.223 130 N HA -0.167 4.550 4.740 -0.038 0.000 0.185 130 N C 1.647 177.105 175.510 -0.086 0.000 1.016 130 N CA 1.146 54.129 53.050 -0.112 0.000 0.863 130 N CB 0.126 38.510 38.487 -0.173 0.000 0.983 130 N HN 0.241 nan 8.380 nan 0.000 0.429 131 Q N -0.064 119.707 119.800 -0.048 0.000 2.167 131 Q HA -0.081 4.237 4.340 -0.038 0.000 0.202 131 Q C 1.977 177.991 176.000 0.024 0.000 0.970 131 Q CA 0.594 56.395 55.803 -0.003 0.000 0.855 131 Q CB -0.493 28.259 28.738 0.023 0.000 0.911 131 Q HN 0.431 nan 8.270 nan 0.000 0.438 132 L N 1.494 122.732 121.223 0.025 0.000 2.046 132 L HA -0.169 4.148 4.340 -0.038 0.000 0.208 132 L C 2.319 179.228 176.870 0.066 0.000 1.077 132 L CA 1.949 56.824 54.840 0.058 0.000 0.747 132 L CB -0.513 41.559 42.059 0.022 0.000 0.896 132 L HN 0.065 nan 8.230 nan 0.000 0.432 133 K N -0.615 119.806 120.400 0.033 0.000 2.032 133 K HA -0.190 4.107 4.320 -0.038 0.000 0.209 133 K C 1.991 178.569 176.600 -0.037 0.000 1.048 133 K CA 1.511 57.789 56.287 -0.016 0.000 0.927 133 K CB -0.303 32.086 32.500 -0.186 0.000 0.712 133 K HN 0.460 nan 8.250 nan 0.000 0.441 134 A N 1.162 123.952 122.820 -0.050 0.000 1.902 134 A HA -0.239 4.058 4.320 -0.038 0.000 0.217 134 A C 2.135 179.712 177.584 -0.012 0.000 1.181 134 A CA 1.725 53.734 52.037 -0.046 0.000 0.623 134 A CB -0.675 18.301 19.000 -0.040 0.000 0.818 134 A HN 0.604 nan 8.150 nan 0.000 0.443 135 Q N -0.302 119.524 119.800 0.043 0.000 2.020 135 Q HA -0.129 4.188 4.340 -0.038 0.000 0.202 135 Q C 1.958 178.059 176.000 0.168 0.000 0.982 135 Q CA 1.650 57.517 55.803 0.107 0.000 0.838 135 Q CB -0.245 28.591 28.738 0.164 0.000 0.899 135 Q HN 0.657 nan 8.270 nan 0.000 0.423 136 L N 0.020 121.353 121.223 0.184 0.000 2.275 136 L HA -0.051 4.266 4.340 -0.038 0.000 0.215 136 L C 2.358 179.310 176.870 0.137 0.000 1.119 136 L CA 0.689 55.681 54.840 0.253 0.000 0.790 136 L CB -0.587 41.597 42.059 0.207 0.000 0.919 136 L HN 0.413 nan 8.230 nan 0.000 0.443 137 G N -0.159 108.653 108.800 0.020 0.000 2.470 137 G HA2 -0.242 3.695 3.960 -0.038 0.000 0.220 137 G HA3 -0.242 3.695 3.960 -0.038 0.000 0.220 137 G C 1.343 176.157 174.900 -0.144 0.000 1.121 137 G CA 0.404 45.475 45.100 -0.049 0.000 0.766 137 G HN 0.383 nan 8.290 nan 0.000 0.553 138 N N -0.228 118.290 118.700 -0.303 0.000 2.453 138 N HA -0.009 4.708 4.740 -0.038 0.000 0.183 138 N C 1.038 176.057 175.510 -0.818 0.000 1.041 138 N CA 0.867 53.510 53.050 -0.678 0.000 0.900 138 N CB -0.067 37.759 38.487 -1.102 0.000 0.961 138 N HN 0.480 nan 8.380 nan 0.000 0.443 139 F N -0.411 119.542 119.950 0.006 0.000 2.819 139 F HA 0.142 4.658 4.527 -0.018 0.000 0.325 139 F C 0.622 176.434 175.800 0.019 0.000 1.041 139 F CA -0.876 57.131 58.000 0.011 0.000 1.184 139 F CB 0.259 39.268 39.000 0.014 0.000 1.019 139 F HN -0.165 nan 8.300 nan 0.000 0.590 140 D N -0.181 120.314 120.400 0.159 0.000 2.478 140 D HA 0.205 4.822 4.640 -0.038 0.000 0.263 140 D C -0.713 175.622 176.300 0.059 0.000 1.153 140 D CA -0.728 53.340 54.000 0.112 0.000 1.038 140 D CB 0.502 41.362 40.800 0.101 0.000 1.120 140 D HN -0.046 nan 8.370 nan 0.000 0.564 141 N N -1.308 117.425 118.700 0.056 0.000 2.424 141 N HA 0.202 4.919 4.740 -0.038 0.000 0.271 141 N C 0.721 176.263 175.510 0.054 0.000 0.985 141 N CA -0.189 52.887 53.050 0.043 0.000 0.921 141 N CB 1.534 40.045 38.487 0.040 0.000 1.149 141 N HN 0.391 nan 8.380 nan 0.000 0.492 142 S N 3.144 118.867 115.700 0.038 0.000 2.383 142 S HA -0.196 4.251 4.470 -0.038 0.000 0.229 142 S C 1.869 176.521 174.600 0.088 0.000 1.030 142 S CA 0.990 59.214 58.200 0.040 0.000 1.002 142 S CB -0.614 62.592 63.200 0.010 0.000 0.829 142 S HN 0.629 nan 8.310 nan 0.000 0.467 143 A N 2.245 125.119 122.820 0.091 0.000 2.019 143 A HA 0.008 4.305 4.320 -0.038 0.000 0.219 143 A C 1.838 179.561 177.584 0.232 0.000 1.164 143 A CA 1.412 53.527 52.037 0.131 0.000 0.644 143 A CB -0.568 18.476 19.000 0.073 0.000 0.805 143 A HN 0.570 nan 8.150 nan 0.000 0.449 144 N N -0.432 118.389 118.700 0.202 0.000 2.276 144 N HA 0.188 4.905 4.740 -0.038 0.000 0.212 144 N C -0.728 175.096 175.510 0.523 0.000 1.127 144 N CA 0.217 53.420 53.050 0.256 0.000 0.834 144 N CB 0.760 39.281 38.487 0.058 0.000 1.014 144 N HN 0.179 nan 8.380 nan 0.000 0.491 145 V N 0.256 120.420 119.914 0.416 0.000 2.459 145 V HA 0.385 4.482 4.120 -0.038 0.000 0.295 145 V C 0.035 176.016 176.094 -0.189 0.000 1.029 145 V CA -0.754 61.650 62.300 0.173 0.000 0.874 145 V CB 1.830 33.671 31.823 0.029 0.000 0.985 145 V HN -0.030 nan 8.190 nan 0.000 0.438 146 S N 4.312 119.549 115.700 -0.771 0.000 2.596 146 S HA 0.607 5.054 4.470 -0.038 0.000 0.318 146 S C -1.442 172.774 174.600 -0.641 0.000 1.097 146 S CA -0.432 57.135 58.200 -1.054 0.000 1.080 146 S CB 0.555 62.550 63.200 -2.009 0.000 0.991 146 S HN 0.624 nan 8.310 nan 0.000 0.471 147 Y N 5.171 125.156 120.300 -0.526 0.000 2.328 147 Y HA 0.652 5.184 4.550 -0.029 0.000 0.333 147 Y C -1.033 174.635 175.900 -0.386 0.000 0.958 147 Y CA -0.561 57.263 58.100 -0.461 0.000 1.167 147 Y CB 1.150 39.412 38.460 -0.331 0.000 1.151 147 Y HN 0.442 nan 8.280 nan 0.000 0.470 148 V N 5.260 124.826 119.914 -0.579 0.000 2.604 148 V HA 0.503 4.600 4.120 -0.038 0.000 0.305 148 V C -0.495 175.290 176.094 -0.514 0.000 1.043 148 V CA -0.701 61.390 62.300 -0.348 0.000 0.888 148 V CB 2.098 33.841 31.823 -0.134 0.000 0.995 148 V HN 0.809 nan 8.190 nan 0.000 0.429 149 T N 2.584 116.922 114.554 -0.361 0.000 2.792 149 T HA 0.382 4.709 4.350 -0.038 0.000 0.280 149 T C -0.043 174.451 174.700 -0.343 0.000 0.990 149 T CA -0.326 61.505 62.100 -0.450 0.000 0.960 149 T CB 1.300 70.016 68.868 -0.254 0.000 0.939 149 T HN 0.656 nan 8.240 nan 0.000 0.439 150 T N 3.624 117.957 114.554 -0.369 0.000 2.733 150 T HA 0.273 4.601 4.350 -0.038 0.000 0.294 150 T C 0.508 175.142 174.700 -0.110 0.000 0.956 150 T CA -0.395 61.621 62.100 -0.140 0.000 0.987 150 T CB 0.466 69.416 68.868 0.136 0.000 0.920 150 T HN 0.520 nan 8.240 nan 0.000 0.470 151 T N 3.319 117.829 114.554 -0.075 0.000 2.867 151 T HA 0.395 4.722 4.350 -0.038 0.000 0.297 151 T C 1.525 176.217 174.700 -0.012 0.000 0.989 151 T CA 0.868 62.938 62.100 -0.050 0.000 1.159 151 T CB 0.362 69.210 68.868 -0.032 0.000 0.928 151 T HN 0.956 nan 8.240 nan 0.000 0.538 152 G N 2.378 111.170 108.800 -0.013 0.000 2.217 152 G HA2 -0.119 3.818 3.960 -0.038 0.000 0.246 152 G HA3 -0.119 3.818 3.960 -0.038 0.000 0.246 152 G C 0.313 175.238 174.900 0.042 0.000 0.990 152 G CA -0.140 44.969 45.100 0.016 0.000 0.627 152 G HN 1.159 nan 8.290 nan 0.000 0.522 153 A N 0.378 123.230 122.820 0.053 0.000 2.401 153 A HA 0.773 5.070 4.320 -0.038 0.000 0.259 153 A C 1.088 178.732 177.584 0.099 0.000 1.103 153 A CA 0.450 52.562 52.037 0.125 0.000 0.789 153 A CB 0.724 19.885 19.000 0.270 0.000 1.035 153 A HN 1.861 nan 8.150 nan 0.000 0.491 154 V N 0.611 120.617 119.914 0.152 0.000 3.653 154 V HA 0.414 4.511 4.120 -0.038 0.000 0.281 154 V C 0.584 176.829 176.094 0.252 0.000 1.132 154 V CA -0.517 61.886 62.300 0.171 0.000 0.915 154 V CB -0.034 31.896 31.823 0.179 0.000 1.241 154 V HN 0.854 nan 8.190 nan 0.000 0.441 155 H N 0.622 119.810 119.070 0.196 0.000 3.232 155 H HA 0.585 5.118 4.556 -0.039 0.000 0.254 155 H C -0.125 175.414 175.328 0.351 0.000 1.213 155 H CA 1.520 57.717 56.048 0.249 0.000 1.503 155 H CB -0.633 29.253 29.762 0.207 0.000 1.563 155 H HN 1.092 nan 8.280 nan 0.000 0.490 156 T N 3.959 118.598 114.554 0.143 0.000 2.827 156 T HA 0.153 4.480 4.350 -0.038 0.000 0.328 156 T C -1.554 173.226 174.700 0.133 0.000 1.598 156 T CA -0.812 61.414 62.100 0.209 0.000 1.043 156 T CB 0.170 69.168 68.868 0.217 0.000 1.447 156 T HN 0.318 nan 8.240 nan 0.000 0.491 157 F N 5.839 125.781 119.950 -0.012 0.000 2.472 157 F HA 0.489 4.994 4.527 -0.037 0.000 0.364 157 F C -1.798 173.804 175.800 -0.331 0.000 1.090 157 F CA -1.647 56.217 58.000 -0.227 0.000 1.188 157 F CB 1.201 40.069 39.000 -0.220 0.000 1.105 157 F HN 0.202 nan 8.300 nan 0.000 0.536 158 P HA 0.155 nan 4.420 nan 0.000 0.287 158 P C -0.850 176.252 177.300 -0.330 0.000 1.307 158 P CA -0.122 62.676 63.100 -0.504 0.000 0.777 158 P CB 1.221 32.464 31.700 -0.762 0.000 0.883 159 T N -0.408 114.033 114.554 -0.190 0.000 2.773 159 T HA 0.457 4.784 4.350 -0.038 0.000 0.278 159 T C 0.186 174.809 174.700 -0.129 0.000 1.011 159 T CA -0.565 61.411 62.100 -0.206 0.000 1.014 159 T CB 1.428 69.979 68.868 -0.529 0.000 1.293 159 T HN 0.331 nan 8.240 nan 0.000 0.554 160 D N -0.366 120.029 120.400 -0.009 0.000 2.623 160 D HA 0.236 4.853 4.640 -0.038 0.000 0.252 160 D C -0.092 176.313 176.300 0.175 0.000 1.294 160 D CA -0.507 53.540 54.000 0.078 0.000 0.824 160 D CB -0.620 40.244 40.800 0.107 0.000 1.070 160 D HN 0.597 nan 8.370 nan 0.000 0.487 161 F N -1.498 118.436 119.950 -0.027 0.000 2.643 161 F HA 0.523 5.027 4.527 -0.039 0.000 0.314 161 F C -0.752 175.029 175.800 -0.032 0.000 1.096 161 F CA -1.449 56.531 58.000 -0.033 0.000 0.953 161 F CB 0.828 39.797 39.000 -0.053 0.000 1.345 161 F HN -0.348 nan 8.300 nan 0.000 0.468 162 N N 0.790 119.556 118.700 0.110 0.000 3.188 162 N HA 0.325 5.042 4.740 -0.038 0.000 0.279 162 N C 0.105 175.641 175.510 0.044 0.000 1.213 162 N CA -0.490 52.563 53.050 0.006 0.000 1.138 162 N CB 0.715 39.221 38.487 0.032 0.000 1.417 162 N HN 0.972 nan 8.380 nan 0.000 0.526 163 G N 0.640 109.384 108.800 -0.092 0.000 2.484 163 G HA2 0.264 4.202 3.960 -0.038 0.000 0.235 163 G HA3 0.264 4.202 3.960 -0.038 0.000 0.235 163 G C 0.300 175.189 174.900 -0.017 0.000 1.282 163 G CA -0.610 44.493 45.100 0.005 0.000 0.857 163 G HN 0.506 nan 8.290 nan 0.000 0.571 164 A N 0.920 123.745 122.820 0.008 0.000 2.561 164 A HA 0.499 4.796 4.320 -0.038 0.000 0.251 164 A C 1.724 179.286 177.584 -0.036 0.000 1.062 164 A CA 1.173 53.202 52.037 -0.014 0.000 0.761 164 A CB -0.560 18.432 19.000 -0.014 0.000 0.986 164 A HN 2.638 nan 8.150 nan 0.000 0.510 165 G N 2.579 111.356 108.800 -0.037 0.000 2.159 165 G HA2 -0.215 3.722 3.960 -0.038 0.000 0.256 165 G HA3 -0.215 3.722 3.960 -0.038 0.000 0.256 165 G C -0.044 174.822 174.900 -0.057 0.000 0.977 165 G CA 0.297 45.370 45.100 -0.045 0.000 0.652 165 G HN 0.871 nan 8.290 nan 0.000 0.531 166 D N 1.561 121.921 120.400 -0.066 0.000 2.506 166 D HA 0.254 4.871 4.640 -0.038 0.000 0.234 166 D C 1.186 177.446 176.300 -0.068 0.000 1.143 166 D CA 0.319 54.271 54.000 -0.079 0.000 0.871 166 D CB 0.440 41.174 40.800 -0.109 0.000 1.190 166 D HN 0.623 nan 8.370 nan 0.000 0.459 167 N N -0.031 118.625 118.700 -0.073 0.000 2.463 167 N HA 0.056 4.773 4.740 -0.038 0.000 0.270 167 N C -0.127 175.360 175.510 -0.038 0.000 1.205 167 N CA -0.547 52.462 53.050 -0.068 0.000 0.974 167 N CB 0.813 39.233 38.487 -0.111 0.000 1.197 167 N HN 0.203 nan 8.380 nan 0.000 0.504 168 S N -0.463 115.224 115.700 -0.021 0.000 2.560 168 S HA -0.057 4.390 4.470 -0.038 0.000 0.284 168 S C 1.361 175.974 174.600 0.022 0.000 1.327 168 S CA -0.708 57.492 58.200 0.000 0.000 1.055 168 S CB -0.012 63.194 63.200 0.008 0.000 0.868 168 S HN 0.679 nan 8.310 nan 0.000 0.506 169 c N 3.948 122.568 118.600 0.034 0.000 2.511 169 c HA 0.111 4.658 4.570 -0.038 0.000 0.277 169 c C 2.202 176.341 174.090 0.083 0.000 1.451 169 c CA 0.858 57.228 56.329 0.068 0.000 1.735 169 c CB -2.199 40.354 42.510 0.073 0.000 1.704 169 c HN 0.931 nan 8.230 nan 0.000 0.571 170 S N -1.197 114.540 115.700 0.062 0.000 2.539 170 S HA 0.338 4.785 4.470 -0.038 0.000 0.221 170 S C -0.279 174.361 174.600 0.067 0.000 0.987 170 S CA -0.271 57.967 58.200 0.064 0.000 0.929 170 S CB -0.020 63.209 63.200 0.048 0.000 0.832 170 S HN 0.390 nan 8.310 nan 0.000 0.492 171 L N 1.754 123.016 121.223 0.064 0.000 2.404 171 L HA 0.589 4.907 4.340 -0.038 0.000 0.272 171 L C -0.516 176.399 176.870 0.074 0.000 0.980 171 L CA -0.261 54.617 54.840 0.063 0.000 0.836 171 L CB 2.005 44.083 42.059 0.032 0.000 1.238 171 L HN 0.093 nan 8.230 nan 0.000 0.408 172 S N 3.555 119.338 115.700 0.138 0.000 2.416 172 S HA 0.627 5.074 4.470 -0.038 0.000 0.302 172 S C -0.172 174.504 174.600 0.128 0.000 1.120 172 S CA 0.225 58.563 58.200 0.230 0.000 1.067 172 S CB -0.370 63.060 63.200 0.383 0.000 1.057 172 S HN 0.865 nan 8.310 nan 0.000 0.518 173 T N 2.715 117.104 114.554 -0.276 0.000 2.786 173 T HA 0.388 4.715 4.350 -0.038 0.000 0.316 173 T C -0.561 173.453 174.700 -1.143 0.000 1.503 173 T CA -0.532 61.238 62.100 -0.550 0.000 1.019 173 T CB 1.501 70.261 68.868 -0.180 0.000 1.415 173 T HN 0.504 nan 8.240 nan 0.000 0.496 174 S N 2.129 117.315 115.700 -0.857 0.000 2.558 174 S HA 0.202 4.649 4.470 -0.038 0.000 0.291 174 S C -1.387 173.035 174.600 -0.298 0.000 1.306 174 S CA -0.583 57.312 58.200 -0.508 0.000 1.056 174 S CB 0.545 63.691 63.200 -0.090 0.000 0.836 174 S HN 0.589 nan 8.310 nan 0.000 0.504 175 P HA 0.115 nan 4.420 nan 0.000 0.255 175 P C -0.547 176.860 177.300 0.178 0.000 1.301 175 P CA 0.044 63.149 63.100 0.009 0.000 0.817 175 P CB -0.457 31.258 31.700 0.024 0.000 1.259 176 Y N -1.521 118.841 120.300 0.105 0.000 3.389 176 Y HA -0.193 4.334 4.550 -0.038 0.000 0.213 176 Y C 0.364 176.344 175.900 0.135 0.000 1.272 176 Y CA 0.107 58.288 58.100 0.136 0.000 1.444 176 Y CB -2.671 35.901 38.460 0.186 0.000 1.445 176 Y HN 0.113 nan 8.280 nan 0.000 0.583 177 I N -0.267 120.381 120.570 0.130 0.000 2.534 177 I HA 0.559 4.706 4.170 -0.038 0.000 0.288 177 I C -0.119 175.977 176.117 -0.035 0.000 1.077 177 I CA -0.572 60.762 61.300 0.056 0.000 1.051 177 I CB 2.188 40.158 38.000 -0.049 0.000 1.234 177 I HN 0.001 nan 8.210 nan 0.000 0.425 178 S N 3.473 119.140 115.700 -0.056 0.000 2.595 178 S HA 0.379 4.827 4.470 -0.038 0.000 0.281 178 S C -0.677 173.835 174.600 -0.147 0.000 1.117 178 S CA -0.746 57.407 58.200 -0.078 0.000 0.873 178 S CB 2.010 65.208 63.200 -0.004 0.000 1.108 178 S HN 0.613 nan 8.310 nan 0.000 0.477 179 N N 0.988 119.611 118.700 -0.129 0.000 2.482 179 N HA 0.148 4.866 4.740 -0.038 0.000 0.242 179 N C -0.229 175.267 175.510 -0.024 0.000 1.100 179 N CA -0.307 52.676 53.050 -0.111 0.000 0.946 179 N CB -0.203 38.237 38.487 -0.078 0.000 1.227 179 N HN 0.555 nan 8.380 nan 0.000 0.508 180 c N 2.598 121.198 118.600 0.001 0.000 2.614 180 c HA 0.226 4.773 4.570 -0.038 0.000 0.299 180 c C 1.221 175.381 174.090 0.117 0.000 1.293 180 c CA -0.565 55.810 56.329 0.077 0.000 1.713 180 c CB -2.278 40.305 42.510 0.123 0.000 1.890 180 c HN 0.860 nan 8.230 nan 0.000 0.602 181 N N 0.224 118.977 118.700 0.088 0.000 2.721 181 N HA -0.285 4.432 4.740 -0.038 0.000 0.249 181 N C -0.694 174.937 175.510 0.202 0.000 1.072 181 N CA 0.832 53.950 53.050 0.114 0.000 0.710 181 N CB -1.531 37.016 38.487 0.100 0.000 0.993 181 N HN 0.790 nan 8.380 nan 0.000 0.547 182 Y N -0.325 119.983 120.300 0.013 0.000 2.358 182 Y HA 0.269 4.796 4.550 -0.038 0.000 0.324 182 Y C -1.029 174.846 175.900 -0.041 0.000 1.123 182 Y CA -1.258 56.847 58.100 0.008 0.000 1.067 182 Y CB 1.128 39.605 38.460 0.027 0.000 1.230 182 Y HN 0.054 nan 8.280 nan 0.000 0.429 183 D N 4.367 124.479 120.400 -0.479 0.000 2.470 183 D HA 0.184 4.801 4.640 -0.038 0.000 0.226 183 D C 1.084 176.951 176.300 -0.721 0.000 1.196 183 D CA 0.860 54.635 54.000 -0.374 0.000 0.979 183 D CB 0.815 41.560 40.800 -0.092 0.000 1.059 183 D HN 0.897 nan 8.370 nan 0.000 0.515 184 G N 2.582 110.993 108.800 -0.649 0.000 2.402 184 G HA2 -0.207 3.730 3.960 -0.038 0.000 0.216 184 G HA3 -0.207 3.730 3.960 -0.038 0.000 0.216 184 G C 1.470 176.179 174.900 -0.318 0.000 1.162 184 G CA 0.769 45.557 45.100 -0.519 0.000 0.777 184 G HN 0.556 nan 8.290 nan 0.000 0.539 185 A N 0.949 123.567 122.820 -0.337 0.000 1.883 185 A HA 0.118 4.415 4.320 -0.038 0.000 0.217 185 A C 2.713 179.985 177.584 -0.521 0.000 1.186 185 A CA 2.210 53.951 52.037 -0.493 0.000 0.624 185 A CB -1.138 17.453 19.000 -0.682 0.000 0.822 185 A HN 0.536 nan 8.150 nan 0.000 0.444 186 G N -0.675 107.780 108.800 -0.576 0.000 2.418 186 G HA2 0.020 3.957 3.960 -0.038 0.000 0.217 186 G HA3 0.020 3.957 3.960 -0.038 0.000 0.217 186 G C 1.754 176.114 174.900 -0.899 0.000 1.158 186 G CA 1.480 45.838 45.100 -1.237 0.000 0.771 186 G HN 0.809 nan 8.290 nan 0.000 0.545 187 A N 1.251 123.694 122.820 -0.629 0.000 1.877 187 A HA 0.223 4.520 4.320 -0.038 0.000 0.216 187 A C 2.834 180.013 177.584 -0.676 0.000 1.186 187 A CA 2.418 54.156 52.037 -0.499 0.000 0.620 187 A CB -0.876 17.920 19.000 -0.341 0.000 0.822 187 A HN 0.791 nan 8.150 nan 0.000 0.443 188 A N -0.339 121.916 122.820 -0.941 0.000 1.877 188 A HA -0.033 4.264 4.320 -0.038 0.000 0.216 188 A C 2.198 179.567 177.584 -0.358 0.000 1.186 188 A CA 1.534 53.002 52.037 -0.947 0.000 0.620 188 A CB -0.630 18.070 19.000 -0.499 0.000 0.822 188 A HN 0.469 nan 8.150 nan 0.000 0.443 189 L N -0.868 120.147 121.223 -0.348 0.000 2.056 189 L HA -0.169 4.148 4.340 -0.038 0.000 0.207 189 L C 2.576 179.380 176.870 -0.111 0.000 1.078 189 L CA 1.560 56.289 54.840 -0.185 0.000 0.749 189 L CB -0.428 41.470 42.059 -0.267 0.000 0.901 189 L HN 0.355 nan 8.230 nan 0.000 0.433 190 K N -0.788 119.430 120.400 -0.304 0.000 2.097 190 K HA -0.217 4.080 4.320 -0.038 0.000 0.205 190 K C 2.006 178.572 176.600 -0.057 0.000 1.050 190 K CA 1.400 57.569 56.287 -0.197 0.000 0.938 190 K CB -0.226 32.096 32.500 -0.297 0.000 0.718 190 K HN 0.454 nan 8.250 nan 0.000 0.442 191 W N 1.638 122.825 121.300 -0.188 0.000 2.381 191 W HA -0.132 4.501 4.660 -0.044 0.000 0.301 191 W C 1.545 178.008 176.519 -0.094 0.000 1.205 191 W CA 1.177 58.465 57.345 -0.096 0.000 1.285 191 W CB -0.081 29.363 29.460 -0.027 0.000 1.133 191 W HN -0.037 nan 8.180 nan 0.000 0.521 192 I N -0.497 120.021 120.570 -0.085 0.000 2.252 192 I HA -0.317 3.830 4.170 -0.038 0.000 0.245 192 I C 1.703 177.555 176.117 -0.441 0.000 1.102 192 I CA 1.482 62.627 61.300 -0.259 0.000 1.385 192 I CB -0.628 37.247 38.000 -0.208 0.000 1.064 192 I HN -0.117 nan 8.210 nan 0.000 0.414 193 Y N 0.432 120.652 120.300 -0.133 0.000 2.462 193 Y HA 0.305 4.834 4.550 -0.036 0.000 0.261 193 Y C 1.554 177.374 175.900 -0.135 0.000 1.146 193 Y CA 0.430 58.465 58.100 -0.108 0.000 1.283 193 Y CB 0.223 38.644 38.460 -0.066 0.000 1.090 193 Y HN 0.268 nan 8.280 nan 0.000 0.526 194 G N 0.305 109.052 108.800 -0.090 0.000 2.509 194 G HA2 -0.311 3.626 3.960 -0.038 0.000 0.256 194 G HA3 -0.311 3.626 3.960 -0.038 0.000 0.256 194 G C 0.016 174.893 174.900 -0.039 0.000 1.152 194 G CA -0.294 44.736 45.100 -0.116 0.000 0.951 194 G HN 0.540 nan 8.290 nan 0.000 0.559 195 S N 0.456 116.148 115.700 -0.014 0.000 2.558 195 S HA 0.547 4.994 4.470 -0.038 0.000 0.288 195 S C 0.139 174.764 174.600 0.043 0.000 1.318 195 S CA 0.408 58.618 58.200 0.017 0.000 1.056 195 S CB 0.939 64.152 63.200 0.022 0.000 0.853 195 S HN 1.101 nan 8.310 nan 0.000 0.505 196 L N 1.628 122.895 121.223 0.073 0.000 2.424 196 L HA 0.475 4.792 4.340 -0.038 0.000 0.258 196 L C -0.333 176.646 176.870 0.181 0.000 0.995 196 L CA -1.180 53.736 54.840 0.126 0.000 0.821 196 L CB 1.805 43.959 42.059 0.159 0.000 1.383 196 L HN 0.622 nan 8.230 nan 0.000 0.410 197 N N 1.014 119.803 118.700 0.148 0.000 2.482 197 N HA 0.264 4.982 4.740 -0.038 0.000 0.260 197 N C 0.016 175.597 175.510 0.120 0.000 1.236 197 N CA -0.216 52.897 53.050 0.105 0.000 0.938 197 N CB 1.142 39.656 38.487 0.045 0.000 1.128 197 N HN 0.708 nan 8.380 nan 0.000 0.448 198 A N 1.596 124.426 122.820 0.016 0.000 2.561 198 A HA 0.002 4.299 4.320 -0.038 0.000 0.234 198 A C 0.772 178.111 177.584 -0.409 0.000 1.055 198 A CA -0.085 51.861 52.037 -0.152 0.000 0.756 198 A CB -0.069 18.857 19.000 -0.123 0.000 0.986 198 A HN 0.746 nan 8.150 nan 0.000 0.505 199 R N 1.982 121.891 120.500 -0.984 0.000 2.738 199 R HA 0.148 4.465 4.340 -0.038 0.000 0.268 199 R C -0.161 175.800 176.300 -0.566 0.000 1.062 199 R CA -0.347 55.110 56.100 -1.072 0.000 1.158 199 R CB 0.283 29.450 30.300 -1.889 0.000 1.046 199 R HN 0.626 nan 8.270 nan 0.000 0.493 200 N N 1.080 119.526 118.700 -0.424 0.000 2.408 200 N HA -0.006 4.711 4.740 -0.038 0.000 0.257 200 N C -0.030 175.291 175.510 -0.314 0.000 1.064 200 N CA -0.238 52.641 53.050 -0.285 0.000 0.952 200 N CB 1.322 39.696 38.487 -0.189 0.000 1.093 200 N HN 0.743 nan 8.380 nan 0.000 0.490 201 T N -0.141 114.249 114.554 -0.274 0.000 3.122 201 T HA 0.339 4.666 4.350 -0.038 0.000 0.250 201 T C 0.892 175.462 174.700 -0.216 0.000 1.067 201 T CA -0.039 61.897 62.100 -0.274 0.000 0.966 201 T CB 0.121 68.849 68.868 -0.232 0.000 1.002 201 T HN 0.350 nan 8.240 nan 0.000 0.542 202 G N 0.823 109.517 108.800 -0.177 0.000 3.234 202 G HA2 0.504 4.441 3.960 -0.038 0.000 0.159 202 G HA3 0.504 4.441 3.960 -0.038 0.000 0.159 202 G C -0.719 174.109 174.900 -0.120 0.000 1.175 202 G CA -0.650 44.370 45.100 -0.133 0.000 0.900 202 G HN 0.203 nan 8.290 nan 0.000 0.621 203 T N 1.710 116.215 114.554 -0.082 0.000 2.853 203 T HA 0.273 4.600 4.350 -0.038 0.000 0.298 203 T C 0.544 175.217 174.700 -0.044 0.000 0.978 203 T CA 0.162 62.228 62.100 -0.058 0.000 1.152 203 T CB 0.091 68.938 68.868 -0.034 0.000 0.914 203 T HN 0.203 nan 8.240 nan 0.000 0.539 204 L N 3.115 124.319 121.223 -0.032 0.000 2.439 204 L HA 0.133 4.450 4.340 -0.038 0.000 0.269 204 L C 1.947 178.868 176.870 0.086 0.000 1.179 204 L CA -0.401 54.454 54.840 0.024 0.000 0.828 204 L CB 0.688 42.761 42.059 0.024 0.000 1.106 204 L HN 0.814 nan 8.230 nan 0.000 0.467 205 S N 0.417 116.184 115.700 0.112 0.000 2.461 205 S HA 0.047 4.494 4.470 -0.038 0.000 0.228 205 S C 0.789 175.436 174.600 0.078 0.000 1.005 205 S CA 0.247 58.491 58.200 0.073 0.000 0.942 205 S CB -0.005 63.222 63.200 0.046 0.000 0.776 205 S HN 0.786 nan 8.310 nan 0.000 0.514 206 G N 0.142 109.030 108.800 0.146 0.000 2.971 206 G HA2 0.656 4.593 3.960 -0.038 0.000 0.235 206 G HA3 0.656 4.593 3.960 -0.038 0.000 0.235 206 G C -1.082 173.870 174.900 0.085 0.000 1.351 206 G CA -0.716 44.378 45.100 -0.011 0.000 1.039 206 G HN 0.342 nan 8.290 nan 0.000 0.563 207 S N -1.732 113.936 115.700 -0.054 0.000 2.570 207 S HA 0.536 4.983 4.470 -0.038 0.000 0.286 207 S C -0.754 173.922 174.600 0.126 0.000 1.099 207 S CA -0.433 57.819 58.200 0.087 0.000 0.913 207 S CB 2.048 65.281 63.200 0.056 0.000 1.085 207 S HN 0.456 nan 8.310 nan 0.000 0.480 208 V N 3.254 123.316 119.914 0.246 0.000 2.385 208 V HA 0.344 4.441 4.120 -0.038 0.000 0.269 208 V C -0.268 175.968 176.094 0.237 0.000 1.043 208 V CA -0.326 62.145 62.300 0.284 0.000 0.906 208 V CB 0.210 32.191 31.823 0.262 0.000 0.995 208 V HN 0.635 nan 8.190 nan 0.000 0.467 209 L N 4.627 125.991 121.223 0.235 0.000 2.360 209 L HA 0.641 4.958 4.340 -0.038 0.000 0.271 209 L C 0.496 177.492 176.870 0.210 0.000 1.057 209 L CA -0.206 54.756 54.840 0.203 0.000 0.803 209 L CB 1.934 44.106 42.059 0.188 0.000 1.207 209 L HN 0.745 nan 8.230 nan 0.000 0.445 210 S N 1.087 116.825 115.700 0.064 0.000 2.537 210 S HA 0.845 5.292 4.470 -0.038 0.000 0.301 210 S C -0.768 173.796 174.600 -0.060 0.000 1.092 210 S CA -0.647 57.397 58.200 -0.262 0.000 1.048 210 S CB 1.767 64.720 63.200 -0.411 0.000 1.053 210 S HN 0.472 nan 8.310 nan 0.000 0.501 211 F N -1.118 118.675 119.950 -0.261 0.000 2.645 211 F HA 0.872 5.376 4.527 -0.038 0.000 0.310 211 F C -0.540 175.193 175.800 -0.112 0.000 1.102 211 F CA -1.541 56.384 58.000 -0.124 0.000 0.952 211 F CB 0.911 39.869 39.000 -0.071 0.000 1.326 211 F HN 0.792 nan 8.300 nan 0.000 0.456 212 A N 1.966 124.857 122.820 0.120 0.000 2.404 212 A HA 0.314 4.611 4.320 -0.038 0.000 0.273 212 A C -0.172 177.537 177.584 0.209 0.000 1.144 212 A CA -0.507 51.559 52.037 0.049 0.000 0.806 212 A CB -0.072 18.982 19.000 0.090 0.000 1.080 212 A HN 0.790 nan 8.150 nan 0.000 0.509 213 Q N 2.387 122.193 119.800 0.010 0.000 3.026 213 Q HA 0.183 4.500 4.340 -0.038 0.000 0.258 213 Q C 0.156 176.240 176.000 0.139 0.000 1.388 213 Q CA -0.058 55.846 55.803 0.167 0.000 1.000 213 Q CB -0.152 28.608 28.738 0.038 0.000 1.634 213 Q HN 0.804 nan 8.270 nan 0.000 0.571 214 S N -1.297 114.506 115.700 0.172 0.000 2.648 214 S HA 0.843 5.290 4.470 -0.038 0.000 0.305 214 S C 0.808 175.392 174.600 -0.026 0.000 1.094 214 S CA -0.196 58.034 58.200 0.050 0.000 0.983 214 S CB 1.976 65.191 63.200 0.024 0.000 1.101 214 S HN 0.615 nan 8.310 nan 0.000 0.514 215 G N 2.069 110.833 108.800 -0.059 0.000 2.651 215 G HA2 -0.398 3.539 3.960 -0.038 0.000 0.315 215 G HA3 -0.398 3.539 3.960 -0.038 0.000 0.315 215 G C 1.169 176.009 174.900 -0.101 0.000 1.258 215 G CA 1.628 46.663 45.100 -0.109 0.000 1.002 215 G HN 2.095 nan 8.290 nan 0.000 0.551 216 S N -0.460 115.120 115.700 -0.200 0.000 2.515 216 S HA 0.093 4.540 4.470 -0.038 0.000 0.231 216 S C 1.784 176.432 174.600 0.080 0.000 0.987 216 S CA 1.685 59.829 58.200 -0.094 0.000 0.936 216 S CB -0.303 62.819 63.200 -0.130 0.000 0.766 216 S HN 0.682 nan 8.310 nan 0.000 0.528 217 Y N 1.499 121.831 120.300 0.053 0.000 2.482 217 Y HA 0.375 4.902 4.550 -0.038 0.000 0.270 217 Y C 1.561 177.522 175.900 0.102 0.000 1.152 217 Y CA -0.627 57.531 58.100 0.097 0.000 1.292 217 Y CB 0.182 38.741 38.460 0.165 0.000 1.070 217 Y HN 0.449 nan 8.280 nan 0.000 0.528 218 G N 0.084 108.992 108.800 0.179 0.000 2.600 218 G HA2 0.780 4.717 3.960 -0.038 0.000 0.303 218 G HA3 0.780 4.717 3.960 -0.038 0.000 0.303 218 G C -1.499 173.428 174.900 0.045 0.000 1.253 218 G CA -0.277 44.885 45.100 0.102 0.000 0.974 218 G HN 0.147 nan 8.290 nan 0.000 0.483 219 A N -0.125 122.690 122.820 -0.009 0.000 2.586 219 A HA 0.648 4.945 4.320 -0.038 0.000 0.291 219 A C -0.725 176.746 177.584 -0.189 0.000 1.062 219 A CA -0.806 51.189 52.037 -0.070 0.000 0.666 219 A CB 0.975 19.952 19.000 -0.040 0.000 1.281 219 A HN 0.789 nan 8.150 nan 0.000 0.421 220 N N -0.180 118.350 118.700 -0.284 0.000 2.454 220 N HA 0.404 5.121 4.740 -0.038 0.000 0.254 220 N C 1.282 176.238 175.510 -0.924 0.000 1.228 220 N CA 2.283 55.052 53.050 -0.469 0.000 0.900 220 N CB 0.636 38.893 38.487 -0.382 0.000 1.089 220 N HN 1.996 nan 8.380 nan 0.000 0.449 221 G N 1.456 109.805 108.800 -0.752 0.000 2.179 221 G HA2 -0.267 3.670 3.960 -0.038 0.000 0.260 221 G HA3 -0.267 3.670 3.960 -0.038 0.000 0.260 221 G C -0.036 174.600 174.900 -0.440 0.000 0.977 221 G CA 0.408 45.090 45.100 -0.696 0.000 0.641 221 G HN 0.532 nan 8.290 nan 0.000 0.533 222 M N 0.529 119.938 119.600 -0.319 0.000 2.436 222 M HA 0.441 4.898 4.480 -0.038 0.000 0.331 222 M C -0.077 176.141 176.300 -0.137 0.000 1.135 222 M CA -0.894 54.291 55.300 -0.191 0.000 0.987 222 M CB 1.564 34.135 32.600 -0.048 0.000 1.687 222 M HN 0.105 nan 8.290 nan 0.000 0.445 223 D N 0.761 121.099 120.400 -0.103 0.000 2.384 223 D HA 0.061 4.678 4.640 -0.038 0.000 0.244 223 D C 1.109 177.361 176.300 -0.079 0.000 1.251 223 D CA 0.280 54.231 54.000 -0.082 0.000 0.961 223 D CB 1.144 41.914 40.800 -0.049 0.000 1.116 223 D HN 0.772 nan 8.370 nan 0.000 0.484 224 T N -2.357 112.148 114.554 -0.081 0.000 2.995 224 T HA 0.006 4.333 4.350 -0.038 0.000 0.269 224 T C 0.717 175.326 174.700 -0.153 0.000 1.091 224 T CA 0.642 62.690 62.100 -0.087 0.000 1.128 224 T CB -0.100 68.726 68.868 -0.070 0.000 0.891 224 T HN 0.263 nan 8.240 nan 0.000 0.492 225 T N 0.811 115.229 114.554 -0.228 0.000 2.886 225 T HA 0.673 5.000 4.350 -0.038 0.000 0.292 225 T C -0.011 174.326 174.700 -0.605 0.000 1.012 225 T CA -0.607 61.224 62.100 -0.449 0.000 0.982 225 T CB 1.857 70.456 68.868 -0.448 0.000 1.018 225 T HN 0.445 nan 8.240 nan 0.000 0.451 226 G N 0.968 109.094 108.800 -1.122 0.000 2.644 226 G HA2 0.760 4.697 3.960 -0.038 0.000 0.307 226 G HA3 0.760 4.697 3.960 -0.038 0.000 0.307 226 G C -1.960 172.248 174.900 -1.153 0.000 1.250 226 G CA -0.652 43.825 45.100 -1.038 0.000 0.996 226 G HN 0.566 nan 8.290 nan 0.000 0.489 227 Y N -1.370 118.892 120.300 -0.063 0.000 2.581 227 Y HA 0.690 5.217 4.550 -0.038 0.000 0.345 227 Y C 0.045 176.227 175.900 0.470 0.000 1.036 227 Y CA -0.920 57.297 58.100 0.196 0.000 1.042 227 Y CB 2.550 41.073 38.460 0.105 0.000 1.289 227 Y HN 0.624 nan 8.280 nan 0.000 0.471 228 L N -0.241 121.316 121.223 0.556 0.000 2.505 228 L HA 0.620 4.937 4.340 -0.038 0.000 0.259 228 L C -1.976 175.113 176.870 0.365 0.000 0.952 228 L CA -1.144 53.954 54.840 0.429 0.000 0.840 228 L CB 2.092 44.264 42.059 0.189 0.000 1.358 228 L HN 0.601 nan 8.230 nan 0.000 0.409 229 Y N 2.915 123.382 120.300 0.277 0.000 2.327 229 Y HA 0.680 5.207 4.550 -0.038 0.000 0.336 229 Y C -0.913 175.002 175.900 0.026 0.000 1.035 229 Y CA -0.466 57.741 58.100 0.178 0.000 1.165 229 Y CB 1.609 40.221 38.460 0.253 0.000 1.181 229 Y HN 0.459 nan 8.280 nan 0.000 0.494 230 V N 9.754 129.183 119.914 -0.809 0.000 2.349 230 V HA 0.345 4.443 4.120 -0.038 0.000 0.284 230 V C -2.247 173.375 176.094 -0.787 0.000 1.014 230 V CA -2.119 59.772 62.300 -0.682 0.000 0.826 230 V CB 1.230 32.788 31.823 -0.442 0.000 1.009 230 V HN 0.736 nan 8.190 nan 0.000 0.431 231 P HA 0.073 nan 4.420 nan 0.000 0.270 231 P C 0.666 177.868 177.300 -0.165 0.000 1.223 231 P CA -0.082 62.843 63.100 -0.292 0.000 0.785 231 P CB 0.728 32.383 31.700 -0.075 0.000 0.923 232 Q N 2.304 122.061 119.800 -0.070 0.000 2.152 232 Q HA -0.218 4.099 4.340 -0.038 0.000 0.206 232 Q C 1.780 177.768 176.000 -0.020 0.000 0.985 232 Q CA 2.679 58.462 55.803 -0.032 0.000 0.863 232 Q CB -1.170 27.565 28.738 -0.005 0.000 0.904 232 Q HN 0.514 nan 8.270 nan 0.000 0.422 233 S N -1.842 113.846 115.700 -0.019 0.000 2.447 233 S HA -0.114 4.333 4.470 -0.038 0.000 0.233 233 S C 1.941 176.542 174.600 0.001 0.000 1.006 233 S CA 1.033 59.230 58.200 -0.005 0.000 0.957 233 S CB -0.702 62.496 63.200 -0.003 0.000 0.773 233 S HN 0.501 nan 8.310 nan 0.000 0.507 234 c N 1.426 120.012 118.600 -0.024 0.000 2.696 234 c HA 0.613 5.160 4.570 -0.038 0.000 0.264 234 c C 2.931 177.076 174.090 0.093 0.000 1.288 234 c CA -0.271 56.055 56.329 -0.005 0.000 1.717 234 c CB -1.481 40.957 42.510 -0.120 0.000 1.893 234 c HN 0.751 nan 8.230 nan 0.000 0.577 235 A N 1.771 124.635 122.820 0.072 0.000 1.898 235 A HA -0.121 4.176 4.320 -0.038 0.000 0.216 235 A C 2.314 179.976 177.584 0.130 0.000 1.181 235 A CA 2.196 54.319 52.037 0.143 0.000 0.620 235 A CB -0.633 18.407 19.000 0.067 0.000 0.819 235 A HN 0.639 nan 8.150 nan 0.000 0.442 236 S N -2.216 113.529 115.700 0.075 0.000 2.425 236 S HA 0.343 4.791 4.470 -0.038 0.000 0.225 236 S C 1.607 176.230 174.600 0.039 0.000 1.024 236 S CA 1.289 59.514 58.200 0.042 0.000 0.951 236 S CB -0.258 62.957 63.200 0.024 0.000 0.796 236 S HN 1.922 nan 8.310 nan 0.000 0.498 237 G N 0.729 109.571 108.800 0.070 0.000 2.176 237 G HA2 -0.201 3.736 3.960 -0.038 0.000 0.253 237 G HA3 -0.201 3.736 3.960 -0.038 0.000 0.253 237 G C 0.946 175.866 174.900 0.034 0.000 0.979 237 G CA 0.222 45.359 45.100 0.062 0.000 0.641 237 G HN 1.242 nan 8.290 nan 0.000 0.530 238 A N -0.732 122.104 122.820 0.026 0.000 2.066 238 A HA 0.453 4.750 4.320 -0.038 0.000 0.218 238 A C 1.332 178.928 177.584 0.020 0.000 1.157 238 A CA 2.193 54.238 52.037 0.013 0.000 0.670 238 A CB 0.025 19.030 19.000 0.010 0.000 0.804 238 A HN 0.838 nan 8.150 nan 0.000 0.453 239 T N -0.002 114.573 114.554 0.035 0.000 2.829 239 T HA 0.472 4.799 4.350 -0.038 0.000 0.280 239 T C -0.424 174.317 174.700 0.068 0.000 0.999 239 T CA -0.470 61.655 62.100 0.042 0.000 0.983 239 T CB 1.827 70.714 68.868 0.031 0.000 0.968 239 T HN -0.047 nan 8.240 nan 0.000 0.446 240 V N 2.931 122.898 119.914 0.088 0.000 2.521 240 V HA 0.186 4.284 4.120 -0.038 0.000 0.286 240 V C 0.427 176.576 176.094 0.092 0.000 1.034 240 V CA -0.313 62.072 62.300 0.142 0.000 1.045 240 V CB 0.092 32.042 31.823 0.212 0.000 0.974 240 V HN 1.022 nan 8.190 nan 0.000 0.480 241 c N 3.878 122.527 118.600 0.083 0.000 2.595 241 c HA 0.768 5.315 4.570 -0.038 0.000 0.338 241 c C 0.738 174.828 174.090 0.000 0.000 1.219 241 c CA -0.580 55.761 56.329 0.020 0.000 1.811 241 c CB 1.949 44.452 42.510 -0.010 0.000 2.313 241 c HN 1.003 nan 8.230 nan 0.000 0.499 242 S N 0.703 116.378 115.700 -0.042 0.000 2.758 242 S HA 0.854 5.301 4.470 -0.038 0.000 0.292 242 S C -1.032 173.550 174.600 -0.029 0.000 1.131 242 S CA -0.571 57.611 58.200 -0.031 0.000 0.997 242 S CB 1.263 64.402 63.200 -0.102 0.000 1.111 242 S HN 0.697 nan 8.310 nan 0.000 0.552 243 L N 1.014 122.265 121.223 0.047 0.000 2.476 243 L HA 0.576 4.893 4.340 -0.038 0.000 0.269 243 L C -1.503 175.480 176.870 0.188 0.000 0.965 243 L CA -0.280 54.589 54.840 0.048 0.000 0.845 243 L CB 1.786 43.839 42.059 -0.011 0.000 1.259 243 L HN 1.013 nan 8.230 nan 0.000 0.403 244 H N 3.329 122.433 119.070 0.057 0.000 2.489 244 H HA 0.728 5.261 4.556 -0.039 0.000 0.343 244 H C -1.378 173.933 175.328 -0.028 0.000 1.086 244 H CA -0.533 55.580 56.048 0.109 0.000 1.198 244 H CB 1.734 31.586 29.762 0.151 0.000 1.490 244 H HN 0.436 nan 8.280 nan 0.000 0.504 245 V N 4.424 124.084 119.914 -0.424 0.000 2.383 245 V HA 0.586 4.683 4.120 -0.038 0.000 0.275 245 V C 0.122 175.876 176.094 -0.565 0.000 1.036 245 V CA -0.308 61.766 62.300 -0.376 0.000 0.889 245 V CB 0.813 32.539 31.823 -0.163 0.000 0.985 245 V HN 0.960 nan 8.190 nan 0.000 0.459 246 A N 6.676 129.204 122.820 -0.487 0.000 2.287 246 A HA 0.837 5.134 4.320 -0.038 0.000 0.317 246 A C -0.768 176.762 177.584 -0.090 0.000 1.220 246 A CA -0.515 51.309 52.037 -0.355 0.000 0.835 246 A CB 0.616 19.137 19.000 -0.798 0.000 1.180 246 A HN 0.813 nan 8.150 nan 0.000 0.500 247 L N 4.043 125.238 121.223 -0.048 0.000 2.280 247 L HA 0.375 4.692 4.340 -0.038 0.000 0.287 247 L C 0.377 177.142 176.870 -0.176 0.000 1.023 247 L CA -1.009 53.711 54.840 -0.200 0.000 0.819 247 L CB 1.103 42.852 42.059 -0.518 0.000 1.212 247 L HN 1.009 nan 8.230 nan 0.000 0.420 248 H N 1.229 120.077 119.070 -0.369 0.000 2.822 248 H HA 0.480 5.014 4.556 -0.038 0.000 0.373 248 H C 0.416 175.749 175.328 0.009 0.000 1.223 248 H CA -0.121 55.415 56.048 -0.853 0.000 1.436 248 H CB 0.504 29.770 29.762 -0.827 0.000 1.439 248 H HN 0.562 nan 8.280 nan 0.000 0.618 249 G N -0.609 108.317 108.800 0.211 0.000 2.583 249 G HA2 0.315 4.252 3.960 -0.038 0.000 0.280 249 G HA3 0.315 4.252 3.960 -0.038 0.000 0.280 249 G C -0.581 174.497 174.900 0.297 0.000 1.376 249 G CA -0.672 44.605 45.100 0.294 0.000 1.043 249 G HN 0.943 nan 8.290 nan 0.000 0.538 250 c N -0.300 118.421 118.600 0.200 0.000 2.679 250 c HA 0.250 4.797 4.570 -0.038 0.000 0.417 250 c C 1.581 175.711 174.090 0.066 0.000 1.302 250 c CA 0.058 56.457 56.329 0.118 0.000 1.973 250 c CB -0.837 41.742 42.510 0.115 0.000 2.715 250 c HN 0.740 nan 8.230 nan 0.000 0.628 251 L N 0.590 121.841 121.223 0.048 0.000 4.429 251 L HA -0.269 4.048 4.340 -0.038 0.000 0.422 251 L C 1.114 178.041 176.870 0.095 0.000 1.149 251 L CA 0.945 55.833 54.840 0.080 0.000 0.972 251 L CB -1.539 40.625 42.059 0.175 0.000 2.059 251 L HN 0.872 nan 8.230 nan 0.000 0.870 252 Q N -0.786 119.027 119.800 0.023 0.000 2.149 252 Q HA 0.175 4.492 4.340 -0.038 0.000 0.221 252 Q C 0.942 176.669 176.000 -0.456 0.000 0.807 252 Q CA 0.481 56.263 55.803 -0.035 0.000 1.000 252 Q CB 1.129 29.951 28.738 0.139 0.000 1.157 252 Q HN 0.612 nan 8.270 nan 0.000 0.487 253 S N -0.964 114.335 115.700 -0.669 0.000 2.589 253 S HA 0.012 4.460 4.470 -0.038 0.000 0.265 253 S C 0.773 175.188 174.600 -0.309 0.000 1.342 253 S CA -0.501 57.200 58.200 -0.832 0.000 1.005 253 S CB 0.559 63.468 63.200 -0.485 0.000 0.909 253 S HN 0.335 nan 8.310 nan 0.000 0.555 254 Y N 1.773 121.914 120.300 -0.263 0.000 2.207 254 Y HA -0.158 4.369 4.550 -0.038 0.000 0.287 254 Y C 2.863 178.699 175.900 -0.106 0.000 1.156 254 Y CA 2.113 60.123 58.100 -0.149 0.000 1.182 254 Y CB -0.748 37.676 38.460 -0.059 0.000 0.979 254 Y HN 0.825 nan 8.280 nan 0.000 0.521 255 S N -1.310 114.403 115.700 0.021 0.000 2.400 255 S HA -0.199 4.248 4.470 -0.038 0.000 0.232 255 S C 2.127 176.674 174.600 -0.090 0.000 1.025 255 S CA 1.862 60.051 58.200 -0.019 0.000 0.993 255 S CB -0.423 62.762 63.200 -0.026 0.000 0.808 255 S HN 0.556 nan 8.310 nan 0.000 0.478 256 S N 0.675 116.303 115.700 -0.120 0.000 2.412 256 S HA 0.278 4.725 4.470 -0.038 0.000 0.223 256 S C 1.461 175.995 174.600 -0.109 0.000 1.048 256 S CA 0.819 58.967 58.200 -0.086 0.000 0.954 256 S CB -0.072 63.094 63.200 -0.057 0.000 0.840 256 S HN 0.804 nan 8.310 nan 0.000 0.503 257 I N -1.847 118.624 120.570 -0.165 0.000 3.966 257 I HA 0.536 4.683 4.170 -0.038 0.000 0.324 257 I C 0.878 176.820 176.117 -0.291 0.000 1.517 257 I CA -0.317 60.887 61.300 -0.160 0.000 1.117 257 I CB -0.184 37.777 38.000 -0.064 0.000 1.190 257 I HN 0.290 nan 8.210 nan 0.000 0.466 258 G N 3.035 111.508 108.800 -0.545 0.000 2.596 258 G HA2 -0.408 3.530 3.960 -0.038 0.000 0.295 258 G HA3 -0.408 3.530 3.960 -0.038 0.000 0.295 258 G C 0.668 175.140 174.900 -0.714 0.000 1.240 258 G CA 0.901 45.384 45.100 -1.029 0.000 0.985 258 G HN 0.904 nan 8.290 nan 0.000 0.555 259 S N 0.317 115.784 115.700 -0.388 0.000 2.671 259 S HA 0.225 4.672 4.470 -0.038 0.000 0.220 259 S C 1.799 176.319 174.600 -0.134 0.000 0.951 259 S CA 0.877 58.989 58.200 -0.147 0.000 0.932 259 S CB 0.225 63.381 63.200 -0.073 0.000 0.777 259 S HN 0.679 nan 8.310 nan 0.000 0.508 260 R N -0.168 120.259 120.500 -0.123 0.000 2.115 260 R HA 0.024 4.341 4.340 -0.038 0.000 0.230 260 R C 1.705 177.971 176.300 -0.058 0.000 1.111 260 R CA 1.460 57.512 56.100 -0.081 0.000 0.976 260 R CB -0.405 29.856 30.300 -0.064 0.000 0.870 260 R HN 0.559 nan 8.270 nan 0.000 0.445 261 F N 1.275 121.140 119.950 -0.140 0.000 2.163 261 F HA -0.075 4.429 4.527 -0.039 0.000 0.297 261 F C 2.011 177.692 175.800 -0.199 0.000 1.094 261 F CA 1.179 59.105 58.000 -0.123 0.000 1.290 261 F CB -0.041 38.945 39.000 -0.023 0.000 1.017 261 F HN -0.146 nan 8.300 nan 0.000 0.483 262 I N -0.054 120.408 120.570 -0.180 0.000 2.264 262 I HA -0.325 3.822 4.170 -0.038 0.000 0.248 262 I C 2.044 177.957 176.117 -0.340 0.000 1.111 262 I CA 1.608 62.544 61.300 -0.606 0.000 1.382 262 I CB -0.428 37.190 38.000 -0.637 0.000 1.060 262 I HN 0.300 nan 8.210 nan 0.000 0.418 263 Q N -0.414 119.259 119.800 -0.210 0.000 2.324 263 Q HA 0.021 4.338 4.340 -0.038 0.000 0.207 263 Q C 1.487 177.460 176.000 -0.045 0.000 0.928 263 Q CA 0.589 56.316 55.803 -0.127 0.000 0.890 263 Q CB 0.145 28.826 28.738 -0.095 0.000 1.001 263 Q HN 0.387 nan 8.270 nan 0.000 0.517 264 N N -0.066 118.581 118.700 -0.089 0.000 2.412 264 N HA -0.053 4.664 4.740 -0.038 0.000 0.184 264 N C 1.389 176.800 175.510 -0.165 0.000 1.101 264 N CA 1.115 54.138 53.050 -0.044 0.000 0.881 264 N CB 0.266 38.669 38.487 -0.141 0.000 0.969 264 N HN 0.281 nan 8.380 nan 0.000 0.459 265 T N -4.100 110.256 114.554 -0.329 0.000 3.014 265 T HA 0.214 4.541 4.350 -0.038 0.000 0.263 265 T C 1.592 176.179 174.700 -0.188 0.000 1.078 265 T CA 0.798 62.527 62.100 -0.618 0.000 1.135 265 T CB 0.011 68.141 68.868 -1.230 0.000 0.895 265 T HN 0.190 nan 8.240 nan 0.000 0.480 266 G N 0.105 108.958 108.800 0.089 0.000 2.175 266 G HA2 -0.293 3.644 3.960 -0.038 0.000 0.244 266 G HA3 -0.293 3.644 3.960 -0.038 0.000 0.244 266 G C 0.567 175.534 174.900 0.111 0.000 0.982 266 G CA 0.227 45.423 45.100 0.160 0.000 0.641 266 G HN 0.536 nan 8.290 nan 0.000 0.527 267 Y N 1.165 121.524 120.300 0.097 0.000 2.181 267 Y HA -0.120 4.407 4.550 -0.039 0.000 0.288 267 Y C 2.724 178.699 175.900 0.126 0.000 1.146 267 Y CA 1.960 60.152 58.100 0.153 0.000 1.164 267 Y CB -0.244 38.320 38.460 0.173 0.000 0.982 267 Y HN 0.327 nan 8.280 nan 0.000 0.515 268 N N 0.297 119.095 118.700 0.164 0.000 2.244 268 N HA -0.129 4.588 4.740 -0.038 0.000 0.183 268 N C 1.491 176.903 175.510 -0.163 0.000 1.016 268 N CA 1.158 54.122 53.050 -0.144 0.000 0.866 268 N CB -0.295 37.815 38.487 -0.629 0.000 0.980 268 N HN 0.412 nan 8.380 nan 0.000 0.430 269 K N -0.349 119.955 120.400 -0.160 0.000 2.063 269 K HA -0.141 4.156 4.320 -0.038 0.000 0.208 269 K C 1.821 178.254 176.600 -0.279 0.000 1.048 269 K CA 1.239 57.358 56.287 -0.279 0.000 0.928 269 K CB -0.170 32.083 32.500 -0.412 0.000 0.713 269 K HN 0.272 nan 8.250 nan 0.000 0.442 270 W N 0.561 121.820 121.300 -0.069 0.000 2.443 270 W HA 0.027 4.666 4.660 -0.035 0.000 0.296 270 W C 2.502 179.008 176.519 -0.022 0.000 1.202 270 W CA 0.725 58.039 57.345 -0.051 0.000 1.312 270 W CB -0.346 29.078 29.460 -0.060 0.000 1.120 270 W HN 0.064 nan 8.180 nan 0.000 0.536 271 A N 0.156 123.118 122.820 0.237 0.000 1.940 271 A HA -0.285 4.012 4.320 -0.038 0.000 0.219 271 A C 1.622 179.306 177.584 0.168 0.000 1.176 271 A CA 2.306 54.457 52.037 0.189 0.000 0.631 271 A CB -0.990 18.177 19.000 0.279 0.000 0.814 271 A HN 0.274 nan 8.150 nan 0.000 0.446 272 D N -0.695 119.811 120.400 0.176 0.000 2.218 272 D HA -0.106 4.511 4.640 -0.038 0.000 0.204 272 D C 1.787 178.125 176.300 0.063 0.000 0.976 272 D CA 1.834 55.940 54.000 0.176 0.000 0.853 272 D CB -0.017 40.855 40.800 0.119 0.000 0.939 272 D HN 0.523 nan 8.370 nan 0.000 0.481 273 T N -3.872 110.695 114.554 0.023 0.000 3.134 273 T HA 0.223 4.550 4.350 -0.038 0.000 0.260 273 T C 0.695 175.406 174.700 0.019 0.000 1.027 273 T CA -0.468 61.631 62.100 -0.001 0.000 0.913 273 T CB 0.093 68.931 68.868 -0.050 0.000 1.046 273 T HN -0.070 nan 8.240 nan 0.000 0.553 274 N N 2.151 120.869 118.700 0.029 0.000 2.387 274 N HA 0.137 4.855 4.740 -0.038 0.000 0.259 274 N C -0.629 174.866 175.510 -0.026 0.000 1.369 274 N CA -0.261 52.795 53.050 0.010 0.000 0.867 274 N CB 0.509 39.009 38.487 0.022 0.000 1.341 274 N HN 0.207 nan 8.380 nan 0.000 0.495 275 N N 1.106 119.798 118.700 -0.013 0.000 2.714 275 N HA -0.213 4.504 4.740 -0.038 0.000 0.252 275 N C -0.446 175.030 175.510 -0.056 0.000 1.014 275 N CA 0.876 53.910 53.050 -0.026 0.000 0.735 275 N CB -0.895 37.584 38.487 -0.014 0.000 0.924 275 N HN 0.533 nan 8.380 nan 0.000 0.540 276 M N 0.687 120.255 119.600 -0.053 0.000 2.326 276 M HA 0.433 4.890 4.480 -0.038 0.000 0.306 276 M C -0.728 175.545 176.300 -0.045 0.000 1.054 276 M CA -0.643 54.611 55.300 -0.077 0.000 0.922 276 M CB 1.493 34.026 32.600 -0.112 0.000 1.632 276 M HN 0.027 nan 8.290 nan 0.000 0.436 277 I N 5.261 125.776 120.570 -0.092 0.000 2.396 277 I HA 0.324 4.471 4.170 -0.038 0.000 0.292 277 I C -0.442 175.657 176.117 -0.032 0.000 0.999 277 I CA -0.746 60.478 61.300 -0.126 0.000 1.310 277 I CB 1.288 39.116 38.000 -0.286 0.000 1.404 277 I HN 0.536 nan 8.210 nan 0.000 0.496 278 I N 6.867 127.453 120.570 0.026 0.000 2.355 278 I HA 0.260 4.407 4.170 -0.038 0.000 0.288 278 I C -0.328 175.679 176.117 -0.185 0.000 0.999 278 I CA -0.675 60.573 61.300 -0.086 0.000 1.163 278 I CB 1.291 39.234 38.000 -0.095 0.000 1.316 278 I HN 0.334 nan 8.210 nan 0.000 0.454 279 L N 8.457 129.540 121.223 -0.233 0.000 2.276 279 L HA 0.370 4.688 4.340 -0.038 0.000 0.286 279 L C -1.303 175.455 176.870 -0.187 0.000 1.061 279 L CA 0.039 54.819 54.840 -0.100 0.000 0.807 279 L CB 0.560 42.580 42.059 -0.065 0.000 1.177 279 L HN 0.307 nan 8.230 nan 0.000 0.429 280 Y N 6.014 126.445 120.300 0.218 0.000 2.842 280 Y HA 0.464 4.992 4.550 -0.038 0.000 0.334 280 Y C -2.176 173.904 175.900 0.301 0.000 1.019 280 Y CA -2.355 55.891 58.100 0.242 0.000 1.258 280 Y CB 0.454 39.094 38.460 0.300 0.000 1.106 280 Y HN 0.585 nan 8.280 nan 0.000 0.545 281 P HA 0.092 nan 4.420 nan 0.000 0.272 281 P C -0.649 177.011 177.300 0.601 0.000 1.230 281 P CA -0.222 63.118 63.100 0.400 0.000 0.788 281 P CB 0.757 32.605 31.700 0.247 0.000 0.949 282 Q N 0.749 120.844 119.800 0.492 0.000 2.330 282 Q HA 0.621 4.939 4.340 -0.038 0.000 0.269 282 Q C -0.326 175.752 176.000 0.130 0.000 1.022 282 Q CA -0.664 55.391 55.803 0.419 0.000 0.796 282 Q CB 2.474 31.351 28.738 0.231 0.000 1.271 282 Q HN 0.455 nan 8.270 nan 0.000 0.450 283 A N 2.421 125.178 122.820 -0.105 0.000 2.250 283 A HA 0.778 5.075 4.320 -0.038 0.000 0.283 283 A C -0.434 176.993 177.584 -0.262 0.000 1.206 283 A CA -0.224 51.495 52.037 -0.530 0.000 0.840 283 A CB 0.592 18.983 19.000 -1.015 0.000 1.220 283 A HN 0.634 nan 8.150 nan 0.000 0.505 284 I N -1.489 118.901 120.570 -0.300 0.000 2.775 284 I HA 0.511 4.658 4.170 -0.038 0.000 0.295 284 I C -2.785 173.154 176.117 -0.297 0.000 1.287 284 I CA -2.002 59.157 61.300 -0.234 0.000 1.029 284 I CB 2.330 40.219 38.000 -0.184 0.000 1.282 284 I HN 0.331 nan 8.210 nan 0.000 0.426 285 P HA 0.212 nan 4.420 nan 0.000 0.266 285 P C -1.634 175.304 177.300 -0.603 0.000 1.195 285 P CA 0.273 63.091 63.100 -0.470 0.000 0.768 285 P CB 0.324 31.745 31.700 -0.464 0.000 0.838 286 D N 1.738 121.754 120.400 -0.640 0.000 2.476 286 D HA 0.158 4.775 4.640 -0.038 0.000 0.251 286 D C -0.467 175.571 176.300 -0.436 0.000 1.291 286 D CA -0.474 53.247 54.000 -0.465 0.000 0.939 286 D CB 0.340 41.016 40.800 -0.207 0.000 1.221 286 D HN 0.273 nan 8.370 nan 0.000 0.567 287 Y N 1.343 121.599 120.300 -0.073 0.000 2.490 287 Y HA 0.071 4.598 4.550 -0.038 0.000 0.281 287 Y C 1.625 177.476 175.900 -0.081 0.000 1.174 287 Y CA 0.071 58.129 58.100 -0.071 0.000 1.295 287 Y CB 0.199 38.629 38.460 -0.049 0.000 1.062 287 Y HN 0.304 nan 8.280 nan 0.000 0.522 288 T N -0.786 113.762 114.554 -0.010 0.000 2.868 288 T HA 0.273 4.600 4.350 -0.038 0.000 0.292 288 T C 0.063 174.612 174.700 -0.252 0.000 1.028 288 T CA -0.742 61.285 62.100 -0.121 0.000 1.059 288 T CB 1.091 69.852 68.868 -0.178 0.000 0.991 288 T HN -0.076 nan 8.240 nan 0.000 0.531 289 I N 2.833 123.244 120.570 -0.265 0.000 2.365 289 I HA 0.308 4.455 4.170 -0.038 0.000 0.291 289 I C 0.524 176.416 176.117 -0.376 0.000 1.004 289 I CA -0.418 60.761 61.300 -0.202 0.000 1.311 289 I CB 0.564 38.518 38.000 -0.077 0.000 1.401 289 I HN 0.718 nan 8.210 nan 0.000 0.491 290 H N 3.725 122.809 119.070 0.023 0.000 2.637 290 H HA 0.502 5.035 4.556 -0.038 0.000 0.363 290 H C -0.272 175.048 175.328 -0.012 0.000 1.131 290 H CA -0.793 55.256 56.048 0.001 0.000 1.183 290 H CB 2.188 31.939 29.762 -0.018 0.000 1.637 290 H HN 0.672 nan 8.280 nan 0.000 0.531 291 A N 3.765 126.638 122.820 0.088 0.000 2.488 291 A HA 0.373 4.670 4.320 -0.038 0.000 0.249 291 A C 0.707 178.258 177.584 -0.054 0.000 1.083 291 A CA -0.132 51.921 52.037 0.027 0.000 0.768 291 A CB -0.517 18.500 19.000 0.029 0.000 1.017 291 A HN 0.649 nan 8.150 nan 0.000 0.496 292 I N -2.449 118.058 120.570 -0.105 0.000 3.449 292 I HA 0.435 4.582 4.170 -0.038 0.000 0.294 292 I C 0.733 176.789 176.117 -0.101 0.000 1.163 292 I CA -1.249 59.885 61.300 -0.277 0.000 1.010 292 I CB 0.646 38.372 38.000 -0.457 0.000 1.307 292 I HN 0.679 nan 8.210 nan 0.000 0.518 293 W N 1.816 123.001 121.300 -0.193 0.000 2.321 293 W HA -0.160 4.478 4.660 -0.037 0.000 0.306 293 W C 0.641 177.131 176.519 -0.050 0.000 1.217 293 W CA 1.521 58.798 57.345 -0.114 0.000 1.257 293 W CB -1.161 28.218 29.460 -0.136 0.000 1.145 293 W HN 0.833 nan 8.180 nan 0.000 0.509 294 N N -3.761 115.062 118.700 0.205 0.000 2.598 294 N HA 0.439 5.156 4.740 -0.038 0.000 0.263 294 N C 0.176 175.843 175.510 0.262 0.000 1.254 294 N CA 0.059 53.220 53.050 0.184 0.000 0.863 294 N CB 1.555 40.143 38.487 0.168 0.000 1.586 294 N HN 0.003 nan 8.380 nan 0.000 0.491 295 G N -0.995 107.941 108.800 0.226 0.000 2.157 295 G HA2 0.300 4.237 3.960 -0.038 0.000 0.239 295 G HA3 0.300 4.237 3.960 -0.038 0.000 0.239 295 G C 0.850 175.865 174.900 0.192 0.000 0.982 295 G CA 0.734 45.979 45.100 0.242 0.000 0.650 295 G HN 2.038 nan 8.290 nan 0.000 0.527 296 G N -1.921 106.963 108.800 0.141 0.000 2.964 296 G HA2 0.303 4.240 3.960 -0.038 0.000 0.229 296 G HA3 0.303 4.240 3.960 -0.038 0.000 0.229 296 G C 0.618 175.568 174.900 0.084 0.000 1.395 296 G CA 1.630 46.787 45.100 0.095 0.000 1.060 296 G HN 2.151 nan 8.290 nan 0.000 0.568 297 V N -1.608 118.362 119.914 0.093 0.000 3.074 297 V HA 0.997 5.094 4.120 -0.038 0.000 0.314 297 V C -0.550 175.604 176.094 0.101 0.000 1.117 297 V CA -0.477 61.867 62.300 0.074 0.000 1.014 297 V CB 1.830 33.687 31.823 0.058 0.000 1.057 297 V HN 2.080 nan 8.190 nan 0.000 0.438 298 L N 1.972 123.264 121.223 0.114 0.000 2.643 298 L HA 0.731 5.048 4.340 -0.038 0.000 0.256 298 L C -0.013 177.033 176.870 0.294 0.000 0.931 298 L CA 0.430 55.377 54.840 0.178 0.000 0.895 298 L CB 2.282 44.380 42.059 0.065 0.000 1.430 298 L HN 1.265 nan 8.230 nan 0.000 0.419 299 S N 1.407 117.231 115.700 0.205 0.000 2.738 299 S HA 0.610 5.057 4.470 -0.038 0.000 0.284 299 S C -0.127 174.418 174.600 -0.090 0.000 1.146 299 S CA -0.456 57.782 58.200 0.063 0.000 0.997 299 S CB 1.376 64.596 63.200 0.033 0.000 1.081 299 S HN 0.650 nan 8.310 nan 0.000 0.553 300 N N 0.884 119.327 118.700 -0.429 0.000 2.642 300 N HA 0.336 5.053 4.740 -0.038 0.000 0.308 300 N C -1.939 173.301 175.510 -0.449 0.000 1.914 300 N CA -2.141 50.452 53.050 -0.762 0.000 0.893 300 N CB 0.742 38.300 38.487 -1.548 0.000 1.322 300 N HN 0.355 nan 8.380 nan 0.000 0.490 301 P HA -0.089 nan 4.420 nan 0.000 0.222 301 P C 0.102 177.333 177.300 -0.114 0.000 1.147 301 P CA 1.144 64.172 63.100 -0.120 0.000 0.790 301 P CB 0.291 32.100 31.700 0.181 0.000 0.780 302 N N -0.817 117.821 118.700 -0.103 0.000 2.353 302 N HA 0.143 4.860 4.740 -0.038 0.000 0.185 302 N C 0.736 176.177 175.510 -0.113 0.000 1.098 302 N CA 0.335 53.356 53.050 -0.048 0.000 0.872 302 N CB -0.109 38.395 38.487 0.029 0.000 0.970 302 N HN 0.083 nan 8.380 nan 0.000 0.467 303 G N 1.383 110.041 108.800 -0.238 0.000 2.324 303 G HA2 -0.272 3.666 3.960 -0.038 0.000 0.292 303 G HA3 -0.272 3.666 3.960 -0.038 0.000 0.292 303 G C -0.033 174.727 174.900 -0.233 0.000 1.079 303 G CA -0.351 44.586 45.100 -0.273 0.000 1.026 303 G HN 0.316 nan 8.290 nan 0.000 0.506 304 c N -0.747 117.723 118.600 -0.216 0.000 2.443 304 c HA 0.667 5.214 4.570 -0.038 0.000 0.369 304 c C 1.127 175.169 174.090 -0.080 0.000 1.241 304 c CA -0.940 55.376 56.329 -0.021 0.000 2.413 304 c CB 0.154 42.852 42.510 0.313 0.000 2.451 304 c HN 0.533 nan 8.230 nan 0.000 0.595 305 W N 0.617 122.062 121.300 0.242 0.000 2.184 305 W HA 0.251 4.889 4.660 -0.037 0.000 0.338 305 W C 0.470 177.272 176.519 0.471 0.000 1.257 305 W CA 0.119 57.615 57.345 0.251 0.000 1.243 305 W CB 0.278 29.816 29.460 0.130 0.000 1.122 305 W HN 0.534 nan 8.180 nan 0.000 0.585 306 D N 3.548 124.341 120.400 0.655 0.000 2.374 306 D HA 0.017 4.634 4.640 -0.038 0.000 0.240 306 D C 0.239 176.682 176.300 0.238 0.000 1.229 306 D CA -0.307 53.971 54.000 0.464 0.000 0.895 306 D CB 0.077 41.133 40.800 0.428 0.000 1.046 306 D HN 0.499 nan 8.370 nan 0.000 0.498 307 W N 4.008 125.229 121.300 -0.131 0.000 2.818 307 W HA 0.221 4.859 4.660 -0.037 0.000 0.403 307 W C -0.154 176.121 176.519 -0.407 0.000 0.991 307 W CA -0.355 56.878 57.345 -0.187 0.000 1.925 307 W CB -0.899 28.461 29.460 -0.168 0.000 1.166 307 W HN 0.175 nan 8.180 nan 0.000 0.605 308 V N -2.409 116.767 119.914 -1.229 0.000 3.485 308 V HA 0.621 4.718 4.120 -0.038 0.000 0.280 308 V C 1.005 176.129 176.094 -1.616 0.000 1.495 308 V CA 0.638 62.091 62.300 -1.410 0.000 1.018 308 V CB 0.043 30.732 31.823 -1.891 0.000 0.818 308 V HN 0.323 nan 8.190 nan 0.000 0.436 309 G N -0.781 106.995 108.800 -1.707 0.000 2.135 309 G HA2 -0.226 3.711 3.960 -0.038 0.000 0.183 309 G HA3 -0.226 3.711 3.960 -0.038 0.000 0.183 309 G C 0.384 174.754 174.900 -0.884 0.000 1.004 309 G CA 0.212 44.376 45.100 -1.561 0.000 0.677 309 G HN 0.331 nan 8.290 nan 0.000 0.512 310 W N -0.073 120.706 121.300 -0.869 0.000 2.318 310 W HA -0.047 4.591 4.660 -0.037 0.000 0.313 310 W C 1.658 177.482 176.519 -1.158 0.000 1.221 310 W CA 1.819 58.512 57.345 -1.087 0.000 1.266 310 W CB -0.441 28.069 29.460 -1.583 0.000 1.150 310 W HN 0.560 nan 8.180 nan 0.000 0.496 311 Y N -0.203 119.976 120.300 -0.202 0.000 2.720 311 Y HA 0.498 5.025 4.550 -0.039 0.000 0.277 311 Y C 0.990 176.816 175.900 -0.123 0.000 1.144 311 Y CA 0.227 58.212 58.100 -0.191 0.000 1.221 311 Y CB 0.167 38.545 38.460 -0.138 0.000 1.163 311 Y HN -0.122 nan 8.280 nan 0.000 0.537 312 G N -0.473 108.267 108.800 -0.100 0.000 2.321 312 G HA2 -0.006 3.931 3.960 -0.038 0.000 0.339 312 G HA3 -0.006 3.931 3.960 -0.038 0.000 0.339 312 G C 0.267 175.119 174.900 -0.080 0.000 1.518 312 G CA -0.334 44.740 45.100 -0.043 0.000 0.994 312 G HN 0.099 nan 8.290 nan 0.000 0.668 313 S N -0.653 115.078 115.700 0.052 0.000 2.481 313 S HA -0.087 4.360 4.470 -0.038 0.000 0.231 313 S C 1.338 176.170 174.600 0.387 0.000 0.996 313 S CA 1.568 59.928 58.200 0.266 0.000 0.942 313 S CB -0.209 63.115 63.200 0.207 0.000 0.768 313 S HN 1.247 nan 8.310 nan 0.000 0.520 314 N N 1.336 120.144 118.700 0.180 0.000 2.320 314 N HA 0.513 5.231 4.740 -0.038 0.000 0.237 314 N C 1.007 176.628 175.510 0.186 0.000 1.129 314 N CA 0.287 53.419 53.050 0.137 0.000 0.854 314 N CB -0.065 38.443 38.487 0.035 0.000 1.083 314 N HN 0.329 nan 8.380 nan 0.000 0.504 315 A N 1.246 124.195 122.820 0.215 0.000 1.948 315 A HA -0.237 4.060 4.320 -0.038 0.000 0.220 315 A C 1.418 179.157 177.584 0.259 0.000 1.177 315 A CA 1.932 54.054 52.037 0.143 0.000 0.636 315 A CB -0.430 18.477 19.000 -0.156 0.000 0.815 315 A HN 0.580 nan 8.150 nan 0.000 0.449 316 D N -1.433 119.193 120.400 0.377 0.000 2.424 316 D HA 0.173 4.790 4.640 -0.038 0.000 0.220 316 D C 0.329 176.829 176.300 0.333 0.000 1.150 316 D CA -0.108 54.099 54.000 0.344 0.000 0.831 316 D CB -0.248 40.701 40.800 0.248 0.000 0.981 316 D HN 0.575 nan 8.370 nan 0.000 0.500 317 Q N -0.164 119.753 119.800 0.195 0.000 2.445 317 Q HA 0.506 4.823 4.340 -0.038 0.000 0.281 317 Q C 0.003 176.031 176.000 0.046 0.000 1.101 317 Q CA -1.176 54.664 55.803 0.062 0.000 0.833 317 Q CB 2.380 31.023 28.738 -0.160 0.000 1.416 317 Q HN 0.055 nan 8.270 nan 0.000 0.451 318 I N 1.313 121.813 120.570 -0.117 0.000 2.826 318 I HA -0.110 4.037 4.170 -0.038 0.000 0.295 318 I C 1.206 177.343 176.117 0.034 0.000 1.213 318 I CA 1.678 62.870 61.300 -0.179 0.000 1.436 318 I CB -0.152 37.667 38.000 -0.303 0.000 1.348 318 I HN 1.047 nan 8.210 nan 0.000 0.570 319 G N 4.027 112.943 108.800 0.193 0.000 2.217 319 G HA2 -0.196 3.741 3.960 -0.038 0.000 0.246 319 G HA3 -0.196 3.741 3.960 -0.038 0.000 0.246 319 G C 0.667 175.652 174.900 0.141 0.000 0.990 319 G CA -0.223 44.964 45.100 0.145 0.000 0.627 319 G HN 1.087 nan 8.290 nan 0.000 0.522 320 G N 0.285 109.187 108.800 0.171 0.000 2.265 320 G HA2 0.448 4.386 3.960 -0.038 0.000 0.240 320 G HA3 0.448 4.386 3.960 -0.038 0.000 0.240 320 G C 1.480 176.471 174.900 0.151 0.000 1.270 320 G CA 0.978 46.175 45.100 0.161 0.000 0.901 320 G HN 1.508 nan 8.290 nan 0.000 0.507 321 V N 0.903 120.890 119.914 0.121 0.000 2.343 321 V HA -0.240 3.858 4.120 -0.038 0.000 0.247 321 V C 2.245 178.396 176.094 0.095 0.000 1.051 321 V CA 2.241 64.596 62.300 0.091 0.000 1.036 321 V CB -0.889 30.969 31.823 0.058 0.000 0.654 321 V HN 0.749 nan 8.190 nan 0.000 0.451 322 Q N -0.396 119.480 119.800 0.127 0.000 2.083 322 Q HA -0.010 4.307 4.340 -0.038 0.000 0.198 322 Q C 2.385 178.458 176.000 0.122 0.000 0.969 322 Q CA 1.761 57.661 55.803 0.163 0.000 0.838 322 Q CB -0.252 28.655 28.738 0.283 0.000 0.900 322 Q HN 0.600 nan 8.270 nan 0.000 0.436 323 M N 0.302 119.971 119.600 0.115 0.000 2.159 323 M HA -0.151 4.307 4.480 -0.038 0.000 0.263 323 M C 2.374 178.640 176.300 -0.057 0.000 1.063 323 M CA 1.404 56.727 55.300 0.039 0.000 1.110 323 M CB -0.421 32.286 32.600 0.178 0.000 1.374 323 M HN 0.233 nan 8.290 nan 0.000 0.411 324 A N 0.385 123.233 122.820 0.047 0.000 1.933 324 A HA -0.036 4.261 4.320 -0.038 0.000 0.218 324 A C 2.365 179.963 177.584 0.024 0.000 1.175 324 A CA 1.868 53.924 52.037 0.033 0.000 0.628 324 A CB -0.775 18.292 19.000 0.111 0.000 0.814 324 A HN 0.501 nan 8.150 nan 0.000 0.444 325 A N 0.063 122.921 122.820 0.064 0.000 1.873 325 A HA -0.055 4.243 4.320 -0.038 0.000 0.215 325 A C 2.113 179.754 177.584 0.096 0.000 1.186 325 A CA 1.471 53.577 52.037 0.115 0.000 0.616 325 A CB -0.596 18.486 19.000 0.138 0.000 0.823 325 A HN 0.485 nan 8.150 nan 0.000 0.442 326 I N -0.329 120.262 120.570 0.034 0.000 2.226 326 I HA -0.214 3.933 4.170 -0.038 0.000 0.245 326 I C 2.302 178.394 176.117 -0.042 0.000 1.100 326 I CA 1.143 62.438 61.300 -0.008 0.000 1.374 326 I CB -0.356 37.593 38.000 -0.084 0.000 1.057 326 I HN 0.141 nan 8.210 nan 0.000 0.413 327 V N 1.106 120.946 119.914 -0.124 0.000 2.407 327 V HA -0.207 3.890 4.120 -0.038 0.000 0.248 327 V C 2.566 178.593 176.094 -0.112 0.000 1.055 327 V CA 2.110 64.282 62.300 -0.213 0.000 1.049 327 V CB -1.344 30.177 31.823 -0.504 0.000 0.662 327 V HN 0.587 nan 8.190 nan 0.000 0.455 328 G N -1.119 107.673 108.800 -0.013 0.000 2.408 328 G HA2 -0.249 3.688 3.960 -0.038 0.000 0.217 328 G HA3 -0.249 3.688 3.960 -0.038 0.000 0.217 328 G C 1.483 176.417 174.900 0.057 0.000 1.150 328 G CA 0.672 45.833 45.100 0.102 0.000 0.776 328 G HN 0.533 nan 8.290 nan 0.000 0.542 329 Q N -0.220 119.530 119.800 -0.084 0.000 2.050 329 Q HA -0.076 4.241 4.340 -0.038 0.000 0.202 329 Q C 2.849 178.679 176.000 -0.283 0.000 0.980 329 Q CA 1.444 57.015 55.803 -0.387 0.000 0.840 329 Q CB -0.291 28.281 28.738 -0.277 0.000 0.898 329 Q HN 0.374 nan 8.270 nan 0.000 0.424 330 V N 1.466 121.273 119.914 -0.178 0.000 2.295 330 V HA -0.264 3.833 4.120 -0.038 0.000 0.246 330 V C 2.166 178.171 176.094 -0.149 0.000 1.049 330 V CA 1.629 63.824 62.300 -0.176 0.000 1.024 330 V CB -0.472 31.211 31.823 -0.234 0.000 0.648 330 V HN 0.293 nan 8.190 nan 0.000 0.447 331 K N -0.055 120.275 120.400 -0.117 0.000 2.103 331 K HA -0.246 4.051 4.320 -0.038 0.000 0.207 331 K C 2.169 178.746 176.600 -0.037 0.000 1.048 331 K CA 1.729 57.977 56.287 -0.065 0.000 0.930 331 K CB -0.343 32.144 32.500 -0.022 0.000 0.716 331 K HN 0.488 nan 8.250 nan 0.000 0.444 332 Q N 1.337 121.108 119.800 -0.048 0.000 2.046 332 Q HA -0.036 4.281 4.340 -0.038 0.000 0.200 332 Q C 1.990 177.957 176.000 -0.054 0.000 0.975 332 Q CA 1.338 57.118 55.803 -0.039 0.000 0.836 332 Q CB -0.269 28.412 28.738 -0.096 0.000 0.896 332 Q HN 0.318 nan 8.270 nan 0.000 0.428 333 I N 0.231 120.751 120.570 -0.083 0.000 2.226 333 I HA -0.213 3.934 4.170 -0.038 0.000 0.245 333 I C 2.012 178.165 176.117 0.060 0.000 1.100 333 I CA 1.331 62.644 61.300 0.021 0.000 1.374 333 I CB -0.320 37.666 38.000 -0.025 0.000 1.057 333 I HN 0.260 nan 8.210 nan 0.000 0.413 334 V N -1.989 117.927 119.914 0.003 0.000 3.461 334 V HA -0.010 4.087 4.120 -0.038 0.000 0.267 334 V C 2.214 178.346 176.094 0.063 0.000 1.186 334 V CA 1.084 63.396 62.300 0.019 0.000 1.154 334 V CB -0.610 31.180 31.823 -0.055 0.000 0.802 334 V HN 0.471 nan 8.190 nan 0.000 0.474 335 S N 0.834 116.559 115.700 0.042 0.000 2.547 335 S HA 0.102 4.549 4.470 -0.038 0.000 0.235 335 S C 1.692 176.328 174.600 0.060 0.000 0.980 335 S CA 0.938 59.167 58.200 0.048 0.000 0.941 335 S CB -0.440 62.773 63.200 0.022 0.000 0.763 335 S HN 0.785 nan 8.310 nan 0.000 0.532 336 G N 0.245 109.089 108.800 0.073 0.000 3.189 336 G HA2 0.226 4.163 3.960 -0.038 0.000 0.225 336 G HA3 0.226 4.163 3.960 -0.038 0.000 0.225 336 G C -0.021 174.950 174.900 0.119 0.000 1.159 336 G CA -0.686 44.447 45.100 0.055 0.000 0.763 336 G HN 0.474 nan 8.290 nan 0.000 0.549 337 F N 2.292 122.244 119.950 0.004 0.000 2.608 337 F HA 0.244 4.749 4.527 -0.037 0.000 0.380 337 F C 0.649 176.450 175.800 0.001 0.000 1.083 337 F CA -0.469 57.536 58.000 0.008 0.000 1.266 337 F CB 0.519 39.523 39.000 0.006 0.000 1.076 337 F HN 0.159 nan 8.300 nan 0.000 0.574 338 Q N 0.000 119.459 119.800 -0.569 0.000 2.315 338 Q HA 0.000 4.317 4.340 -0.038 0.000 0.214 338 Q CA 0.000 55.508 55.803 -0.491 0.000 1.022 338 Q CB 0.000 28.592 28.738 -0.243 0.000 1.108 338 Q HN 0.000 nan 8.270 nan 0.000 0.481