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 1h1i_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSLIVEDAPD HVRPYVIRHY SHARAVTVDT QLYRFYVTGP SSGYAFTLMG DATA SEQUENCE TNAPHSDALG VLPHIHQKHY ENFYCNKGSF QLWAQSGNET QQTRVLSSGD DATA SEQUENCE YGSVPRNVTH TFQIQDPDTE MTGVIVPGGF EDLFYYLGTN ATDTTHTPYI DATA SEQUENCE PSXXXXSSTT GPDSSTISTL QSFDVYAELS FTPRTDTVNG TAPANTVWHT DATA SEQUENCE GANALASTAG DPYFIANGWG PKYLNSQYGY QIVAPFVTAT QAQDTNYTLS DATA SEQUENCE TISMSTTPST VTVPTWSFPG ACAFQVQEGR VVVQIGDYAA TELGSGDVAF DATA SEQUENCE IPGGVEFKYY SEAYFSKVLF VSSGSDGLDQ NLVNGGEEWS SVSFPADW 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.739 174.600 0.232 0.000 1.055 3 S CA 0.000 58.301 58.200 0.168 0.000 1.107 3 S CB 0.000 63.264 63.200 0.107 0.000 0.593 4 S N 0.673 116.469 115.700 0.159 0.000 2.558 4 S HA 0.184 4.654 4.470 0.000 0.000 0.287 4 S C 1.121 175.740 174.600 0.031 0.000 1.321 4 S CA 0.018 58.304 58.200 0.143 0.000 1.048 4 S CB 0.347 63.596 63.200 0.081 0.000 0.844 4 S HN 0.868 nan 8.310 nan 0.000 0.512 5 L N 5.477 126.641 121.223 -0.097 0.000 2.017 5 L HA 0.212 4.552 4.340 0.000 0.000 0.208 5 L C 0.687 177.476 176.870 -0.136 0.000 1.073 5 L CA 1.707 56.310 54.840 -0.395 0.000 0.745 5 L CB -0.330 41.493 42.059 -0.394 0.000 0.894 5 L HN 0.746 nan 8.230 nan 0.000 0.432 6 I N 0.619 121.163 120.570 -0.043 0.000 2.371 6 I HA 0.212 4.382 4.170 0.000 0.000 0.290 6 I C -0.346 175.785 176.117 0.023 0.000 1.028 6 I CA -0.541 60.763 61.300 0.006 0.000 1.345 6 I CB 0.973 38.980 38.000 0.012 0.000 1.407 6 I HN -0.064 nan 8.210 nan 0.000 0.501 7 V N 3.126 123.066 119.914 0.044 0.000 2.960 7 V HA 0.519 4.639 4.120 0.000 0.000 0.315 7 V C 0.327 176.454 176.094 0.055 0.000 1.087 7 V CA -0.619 61.690 62.300 0.015 0.000 0.982 7 V CB 2.112 33.882 31.823 -0.088 0.000 1.039 7 V HN 0.652 nan 8.190 nan 0.000 0.437 8 E N 0.601 120.835 120.200 0.058 0.000 2.340 8 E HA 0.224 4.574 4.350 0.000 0.000 0.194 8 E C -0.245 176.437 176.600 0.137 0.000 0.996 8 E CA 0.523 56.995 56.400 0.120 0.000 0.869 8 E CB 0.446 30.227 29.700 0.135 0.000 0.835 8 E HN 0.866 nan 8.360 nan 0.000 0.493 9 D N -0.012 120.424 120.400 0.060 0.000 2.601 9 D HA 0.421 5.061 4.640 0.000 0.000 0.230 9 D C -0.628 175.606 176.300 -0.109 0.000 1.106 9 D CA -0.522 53.502 54.000 0.041 0.000 0.873 9 D CB 2.352 43.195 40.800 0.071 0.000 1.515 9 D HN -0.081 nan 8.370 nan 0.000 0.468 10 A N 2.071 124.804 122.820 -0.145 0.000 2.498 10 A HA 0.372 4.692 4.320 0.000 0.000 0.239 10 A C -2.174 175.146 177.584 -0.440 0.000 1.068 10 A CA -0.508 51.271 52.037 -0.431 0.000 0.766 10 A CB -0.385 18.474 19.000 -0.235 0.000 1.003 10 A HN 0.264 nan 8.150 nan 0.000 0.497 11 P HA 0.089 nan 4.420 nan 0.000 0.271 11 P C -0.111 177.010 177.300 -0.297 0.000 1.233 11 P CA 0.084 62.917 63.100 -0.445 0.000 0.789 11 P CB 0.452 31.785 31.700 -0.612 0.000 0.951 12 D N -0.823 119.505 120.400 -0.119 0.000 2.328 12 D HA -0.021 4.619 4.640 0.000 0.000 0.221 12 D C 0.366 176.703 176.300 0.062 0.000 1.072 12 D CA 0.457 54.447 54.000 -0.017 0.000 0.850 12 D CB -0.428 40.397 40.800 0.041 0.000 0.922 12 D HN 0.532 nan 8.370 nan 0.000 0.516 13 H N -2.719 116.294 119.070 -0.096 0.000 2.981 13 H HA 0.429 4.985 4.556 0.000 0.000 0.327 13 H C -1.384 173.915 175.328 -0.048 0.000 1.342 13 H CA -1.055 54.960 56.048 -0.056 0.000 1.123 13 H CB 0.558 30.313 29.762 -0.012 0.000 1.851 13 H HN -0.228 nan 8.280 nan 0.000 0.531 14 V N 2.447 122.366 119.914 0.009 0.000 2.508 14 V HA 0.353 4.473 4.120 0.000 0.000 0.281 14 V C 0.336 176.489 176.094 0.097 0.000 1.041 14 V CA 0.170 62.492 62.300 0.037 0.000 1.016 14 V CB 0.054 31.955 31.823 0.130 0.000 0.984 14 V HN 0.860 nan 8.190 nan 0.000 0.478 15 R N 4.203 124.795 120.500 0.154 0.000 2.709 15 R HA 0.543 4.883 4.340 0.000 0.000 0.270 15 R C -3.369 173.145 176.300 0.356 0.000 1.038 15 R CA -1.922 54.305 56.100 0.213 0.000 0.872 15 R CB 1.021 31.375 30.300 0.089 0.000 1.259 15 R HN 0.290 nan 8.270 nan 0.000 0.473 16 P HA 0.098 nan 4.420 nan 0.000 0.268 16 P C -1.529 175.849 177.300 0.131 0.000 1.204 16 P CA 0.139 63.323 63.100 0.140 0.000 0.768 16 P CB 0.099 31.877 31.700 0.130 0.000 0.842 17 Y N -0.310 119.960 120.300 -0.050 0.000 2.656 17 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 17 Y C -1.878 173.942 175.900 -0.133 0.000 1.179 17 Y CA -1.447 56.563 58.100 -0.149 0.000 1.050 17 Y CB 0.540 38.937 38.460 -0.105 0.000 1.308 17 Y HN 0.079 nan 8.280 nan 0.000 0.456 18 V N 3.179 123.106 119.914 0.023 0.000 2.680 18 V HA 0.578 4.698 4.120 0.000 0.000 0.309 18 V C -0.949 175.216 176.094 0.119 0.000 1.052 18 V CA -0.805 61.460 62.300 -0.059 0.000 0.908 18 V CB 1.931 33.691 31.823 -0.106 0.000 1.001 18 V HN 0.806 nan 8.190 nan 0.000 0.431 19 I N 4.500 125.121 120.570 0.085 0.000 2.478 19 I HA 0.561 4.731 4.170 0.000 0.000 0.287 19 I C -0.153 175.978 176.117 0.023 0.000 1.042 19 I CA -0.597 60.790 61.300 0.145 0.000 1.067 19 I CB 1.191 39.384 38.000 0.322 0.000 1.233 19 I HN 0.518 nan 8.210 nan 0.000 0.431 20 R N 5.393 125.923 120.500 0.049 0.000 2.594 20 R HA 0.178 4.518 4.340 0.000 0.000 0.272 20 R C -0.058 176.272 176.300 0.050 0.000 1.074 20 R CA -0.347 55.763 56.100 0.017 0.000 1.105 20 R CB 0.304 30.628 30.300 0.040 0.000 1.008 20 R HN 0.711 nan 8.270 nan 0.000 0.472 21 H N 2.065 121.025 119.070 -0.182 0.000 3.140 21 H HA -0.189 4.367 4.556 0.000 0.000 0.316 21 H C 0.017 175.332 175.328 -0.022 0.000 0.986 21 H CA 0.687 56.557 56.048 -0.297 0.000 1.397 21 H CB 0.194 29.717 29.762 -0.398 0.000 1.377 21 H HN 0.529 nan 8.280 nan 0.000 0.585 22 Y N 0.275 120.699 120.300 0.206 0.000 4.668 22 Y HA -0.316 4.234 4.550 0.000 0.000 0.234 22 Y C 0.983 177.032 175.900 0.249 0.000 1.056 22 Y CA 0.579 58.746 58.100 0.113 0.000 2.025 22 Y CB -2.330 36.092 38.460 -0.063 0.000 1.613 22 Y HN 0.400 nan 8.280 nan 0.000 0.653 23 S N 0.117 116.063 115.700 0.410 0.000 2.572 23 S HA -0.064 4.406 4.470 0.000 0.000 0.267 23 S C 1.592 176.403 174.600 0.352 0.000 1.361 23 S CA 0.060 58.494 58.200 0.390 0.000 1.009 23 S CB 0.461 63.842 63.200 0.302 0.000 0.888 23 S HN 0.628 nan 8.310 nan 0.000 0.553 24 H N 1.912 121.135 119.070 0.255 0.000 2.289 24 H HA -0.192 4.364 4.556 0.000 0.000 0.296 24 H C 1.325 176.682 175.328 0.048 0.000 1.091 24 H CA 1.663 57.766 56.048 0.092 0.000 1.274 24 H CB -0.533 29.257 29.762 0.047 0.000 1.364 24 H HN 0.879 nan 8.280 nan 0.000 0.490 25 A N 0.777 123.595 122.820 -0.002 0.000 2.640 25 A HA -0.269 4.051 4.320 0.000 0.000 0.300 25 A C 0.748 178.288 177.584 -0.073 0.000 1.499 25 A CA 1.384 53.381 52.037 -0.066 0.000 0.759 25 A CB -2.192 16.665 19.000 -0.239 0.000 1.048 25 A HN 0.820 nan 8.150 nan 0.000 0.450 26 R N -3.681 116.766 120.500 -0.089 0.000 3.333 26 R HA -0.201 4.139 4.340 0.000 0.000 0.256 26 R C 0.578 176.891 176.300 0.023 0.000 1.010 26 R CA 0.698 56.815 56.100 0.028 0.000 0.680 26 R CB -2.394 28.023 30.300 0.195 0.000 1.102 26 R HN 2.121 nan 8.270 nan 0.000 0.440 27 A N 0.635 123.145 122.820 -0.517 0.000 2.540 27 A HA 0.357 4.677 4.320 0.000 0.000 0.239 27 A C 0.839 178.456 177.584 0.054 0.000 1.061 27 A CA 0.381 52.273 52.037 -0.242 0.000 0.758 27 A CB 0.401 19.199 19.000 -0.338 0.000 0.991 27 A HN 0.495 nan 8.150 nan 0.000 0.502 28 V N 0.066 120.082 119.914 0.171 0.000 3.040 28 V HA 0.926 5.046 4.120 0.000 0.000 0.312 28 V C -0.082 176.125 176.094 0.189 0.000 1.115 28 V CA -0.122 62.300 62.300 0.203 0.000 0.998 28 V CB 1.620 33.616 31.823 0.288 0.000 1.042 28 V HN 1.271 nan 8.190 nan 0.000 0.433 29 T N -0.303 114.346 114.554 0.158 0.000 2.918 29 T HA 0.812 5.162 4.350 0.000 0.000 0.286 29 T C -0.639 174.167 174.700 0.177 0.000 1.026 29 T CA -0.749 61.454 62.100 0.171 0.000 1.031 29 T CB 1.633 70.567 68.868 0.110 0.000 1.046 29 T HN 1.042 nan 8.240 nan 0.000 0.479 30 V N 3.484 123.535 119.914 0.228 0.000 2.380 30 V HA 0.328 4.448 4.120 0.000 0.000 0.286 30 V C 0.123 176.301 176.094 0.141 0.000 1.015 30 V CA -0.494 61.911 62.300 0.174 0.000 0.834 30 V CB 0.373 32.334 31.823 0.229 0.000 1.009 30 V HN 1.138 nan 8.190 nan 0.000 0.428 31 D N 3.070 123.518 120.400 0.080 0.000 3.899 31 D HA -0.310 4.330 4.640 0.000 0.000 0.146 31 D C 1.717 178.051 176.300 0.056 0.000 0.820 31 D CA 2.500 56.533 54.000 0.054 0.000 1.056 31 D CB -0.689 40.135 40.800 0.041 0.000 0.474 31 D HN 0.782 nan 8.370 nan 0.000 0.457 32 T N -1.419 113.155 114.554 0.034 0.000 3.088 32 T HA 0.043 4.393 4.350 0.000 0.000 0.259 32 T C 0.931 175.608 174.700 -0.038 0.000 1.122 32 T CA 0.608 62.706 62.100 -0.003 0.000 1.095 32 T CB 0.044 68.880 68.868 -0.052 0.000 0.930 32 T HN 0.302 nan 8.240 nan 0.000 0.508 33 Q N 0.856 120.669 119.800 0.021 0.000 2.261 33 Q HA 0.604 4.944 4.340 0.000 0.000 0.252 33 Q C -1.062 174.950 176.000 0.019 0.000 0.915 33 Q CA -0.443 55.344 55.803 -0.027 0.000 0.915 33 Q CB 1.939 30.721 28.738 0.073 0.000 1.204 33 Q HN 0.375 nan 8.270 nan 0.000 0.421 34 L N 3.271 124.440 121.223 -0.090 0.000 2.305 34 L HA 0.443 4.783 4.340 0.000 0.000 0.284 34 L C -1.593 175.131 176.870 -0.244 0.000 1.013 34 L CA -0.746 54.074 54.840 -0.033 0.000 0.819 34 L CB 0.678 42.754 42.059 0.028 0.000 1.227 34 L HN 0.615 nan 8.230 nan 0.000 0.417 35 Y N 4.278 124.437 120.300 -0.236 0.000 2.342 35 Y HA 0.573 5.123 4.550 0.000 0.000 0.334 35 Y C -0.047 175.366 175.900 -0.811 0.000 1.067 35 Y CA -0.552 57.224 58.100 -0.540 0.000 1.128 35 Y CB 1.541 39.653 38.460 -0.580 0.000 1.200 35 Y HN 0.434 nan 8.280 nan 0.000 0.464 36 R N 2.760 122.709 120.500 -0.918 0.000 2.621 36 R HA 0.492 4.832 4.340 0.000 0.000 0.292 36 R C -1.886 173.636 176.300 -1.296 0.000 0.969 36 R CA -0.870 54.621 56.100 -1.015 0.000 0.887 36 R CB 1.518 31.326 30.300 -0.820 0.000 1.180 36 R HN 0.486 nan 8.270 nan 0.000 0.450 37 F N 3.107 122.841 119.950 -0.359 0.000 2.307 37 F HA 0.297 4.824 4.527 0.000 0.000 0.369 37 F C 0.365 176.069 175.800 -0.161 0.000 1.076 37 F CA -0.624 57.256 58.000 -0.200 0.000 1.149 37 F CB 0.420 39.398 39.000 -0.035 0.000 1.410 37 F HN 0.571 nan 8.300 nan 0.000 0.481 38 Y N 0.713 121.079 120.300 0.110 0.000 2.286 38 Y HA 0.103 4.654 4.550 0.000 0.000 0.293 38 Y C 0.901 176.903 175.900 0.171 0.000 1.124 38 Y CA 0.280 58.449 58.100 0.115 0.000 1.178 38 Y CB -0.017 38.477 38.460 0.056 0.000 1.010 38 Y HN 0.096 nan 8.280 nan 0.000 0.536 39 V N 0.752 120.836 119.914 0.283 0.000 2.588 39 V HA 0.417 4.537 4.120 0.000 0.000 0.304 39 V C -0.035 176.105 176.094 0.077 0.000 1.042 39 V CA -0.826 61.565 62.300 0.152 0.000 0.877 39 V CB 1.644 33.573 31.823 0.177 0.000 0.996 39 V HN 0.210 nan 8.190 nan 0.000 0.425 40 T N 0.997 115.511 114.554 -0.067 0.000 2.938 40 T HA 0.597 4.947 4.350 0.000 0.000 0.285 40 T C 1.341 175.902 174.700 -0.231 0.000 1.028 40 T CA 0.097 62.147 62.100 -0.084 0.000 1.005 40 T CB 1.730 70.559 68.868 -0.065 0.000 1.157 40 T HN 0.724 nan 8.240 nan 0.000 0.550 41 G N 0.883 109.563 108.800 -0.200 0.000 2.545 41 G HA2 -0.081 3.879 3.960 0.000 0.000 0.217 41 G HA3 -0.081 3.879 3.960 0.000 0.000 0.217 41 G C -0.945 173.376 174.900 -0.965 0.000 1.218 41 G CA 0.905 45.737 45.100 -0.446 0.000 0.787 41 G HN 0.642 nan 8.290 nan 0.000 0.571 42 P HA -0.114 nan 4.420 nan 0.000 0.216 42 P C 2.394 179.436 177.300 -0.429 0.000 1.150 42 P CA 2.266 65.076 63.100 -0.484 0.000 0.837 42 P CB -0.189 31.422 31.700 -0.148 0.000 0.786 43 S N -1.031 114.420 115.700 -0.415 0.000 2.428 43 S HA -0.077 4.393 4.470 0.000 0.000 0.230 43 S C 1.804 176.005 174.600 -0.664 0.000 1.014 43 S CA 1.335 59.251 58.200 -0.474 0.000 0.957 43 S CB -1.263 61.660 63.200 -0.462 0.000 0.784 43 S HN 0.226 nan 8.310 nan 0.000 0.499 44 S N -0.217 115.081 115.700 -0.670 0.000 2.557 44 S HA 0.488 4.958 4.470 0.000 0.000 0.223 44 S C 1.340 175.738 174.600 -0.337 0.000 0.969 44 S CA 0.275 58.102 58.200 -0.621 0.000 0.927 44 S CB -0.414 62.289 63.200 -0.828 0.000 0.806 44 S HN 1.436 nan 8.310 nan 0.000 0.489 45 G N 1.104 109.677 108.800 -0.379 0.000 2.305 45 G HA2 -0.331 3.629 3.960 0.000 0.000 0.287 45 G HA3 -0.331 3.629 3.960 0.000 0.000 0.287 45 G C 0.256 175.067 174.900 -0.148 0.000 1.036 45 G CA 0.212 45.174 45.100 -0.230 0.000 0.887 45 G HN 0.847 nan 8.290 nan 0.000 0.505 46 Y N -4.677 115.560 120.300 -0.104 0.000 4.841 46 Y HA -0.293 4.257 4.550 0.000 0.000 0.242 46 Y C 2.227 178.071 175.900 -0.092 0.000 1.002 46 Y CA 1.242 59.297 58.100 -0.075 0.000 2.011 46 Y CB -1.874 36.571 38.460 -0.024 0.000 1.554 46 Y HN 1.047 nan 8.280 nan 0.000 0.618 47 A N 0.020 122.732 122.820 -0.180 0.000 1.873 47 A HA 0.316 4.636 4.320 0.000 0.000 0.215 47 A C 0.514 178.031 177.584 -0.112 0.000 1.186 47 A CA 2.125 54.052 52.037 -0.183 0.000 0.616 47 A CB -0.204 18.569 19.000 -0.378 0.000 0.823 47 A HN 0.764 nan 8.150 nan 0.000 0.442 48 F N -5.034 114.910 119.950 -0.011 0.000 2.807 48 F HA 0.597 5.124 4.527 0.000 0.000 0.316 48 F C -0.896 174.887 175.800 -0.028 0.000 1.162 48 F CA -1.068 56.900 58.000 -0.053 0.000 0.910 48 F CB 0.633 39.555 39.000 -0.130 0.000 1.314 48 F HN -0.269 nan 8.300 nan 0.000 0.454 49 T N 2.521 117.232 114.554 0.261 0.000 2.829 49 T HA 0.670 5.020 4.350 0.000 0.000 0.280 49 T C -1.405 173.433 174.700 0.231 0.000 0.999 49 T CA -0.493 61.736 62.100 0.214 0.000 0.983 49 T CB 1.576 70.558 68.868 0.190 0.000 0.968 49 T HN 0.813 nan 8.240 nan 0.000 0.446 50 L N 5.612 126.976 121.223 0.234 0.000 2.372 50 L HA 0.720 5.060 4.340 0.000 0.000 0.274 50 L C -0.777 176.211 176.870 0.197 0.000 0.988 50 L CA -0.731 54.213 54.840 0.172 0.000 0.833 50 L CB 0.821 42.970 42.059 0.151 0.000 1.236 50 L HN 0.749 nan 8.230 nan 0.000 0.410 51 M N 3.358 123.030 119.600 0.120 0.000 2.619 51 M HA 0.869 5.349 4.480 0.000 0.000 0.297 51 M C -0.690 175.590 176.300 -0.034 0.000 1.229 51 M CA -0.643 54.643 55.300 -0.022 0.000 0.860 51 M CB 2.151 34.710 32.600 -0.068 0.000 1.741 51 M HN 0.477 nan 8.290 nan 0.000 0.462 52 G N 0.621 109.315 108.800 -0.177 0.000 2.513 52 G HA2 0.684 4.644 3.960 0.000 0.000 0.317 52 G HA3 0.684 4.644 3.960 0.000 0.000 0.317 52 G C -1.468 173.255 174.900 -0.295 0.000 1.277 52 G CA -0.537 44.528 45.100 -0.059 0.000 0.955 52 G HN 0.719 nan 8.290 nan 0.000 0.484 53 T N 1.742 116.102 114.554 -0.323 0.000 2.812 53 T HA 0.441 4.791 4.350 0.000 0.000 0.282 53 T C -0.373 174.159 174.700 -0.279 0.000 0.990 53 T CA -0.529 61.229 62.100 -0.570 0.000 0.960 53 T CB 1.222 69.580 68.868 -0.850 0.000 0.948 53 T HN 0.466 nan 8.240 nan 0.000 0.438 54 N N 1.373 119.968 118.700 -0.175 0.000 2.362 54 N HA 0.796 5.536 4.740 0.000 0.000 0.298 54 N C -0.975 174.477 175.510 -0.097 0.000 1.048 54 N CA -0.525 52.544 53.050 0.030 0.000 0.858 54 N CB 1.773 40.407 38.487 0.244 0.000 1.218 54 N HN 0.855 nan 8.380 nan 0.000 0.488 55 A N 1.787 124.483 122.820 -0.207 0.000 2.604 55 A HA 0.709 5.029 4.320 0.000 0.000 0.295 55 A C -2.951 174.243 177.584 -0.650 0.000 1.067 55 A CA -1.143 50.572 52.037 -0.537 0.000 0.683 55 A CB 1.465 20.322 19.000 -0.239 0.000 1.281 55 A HN 0.449 nan 8.150 nan 0.000 0.407 56 P HA 0.287 nan 4.420 nan 0.000 0.279 56 P C -0.479 176.789 177.300 -0.053 0.000 1.276 56 P CA -0.198 62.716 63.100 -0.311 0.000 0.801 56 P CB 0.355 31.920 31.700 -0.225 0.000 1.127 57 H N -0.171 118.900 119.070 0.002 0.000 3.064 57 H HA 0.216 4.772 4.556 0.000 0.000 0.329 57 H C -0.404 174.943 175.328 0.031 0.000 1.020 57 H CA 0.913 56.986 56.048 0.042 0.000 1.402 57 H CB 0.129 29.924 29.762 0.056 0.000 1.379 57 H HN 0.253 nan 8.280 nan 0.000 0.594 58 S N 2.690 117.990 115.700 -0.666 0.000 2.538 58 S HA 0.173 4.643 4.470 0.000 0.000 0.288 58 S C 0.081 174.340 174.600 -0.568 0.000 1.108 58 S CA -0.880 57.062 58.200 -0.430 0.000 0.971 58 S CB 1.173 64.272 63.200 -0.169 0.000 1.041 58 S HN 0.812 nan 8.310 nan 0.000 0.483 59 D N 2.306 122.577 120.400 -0.215 0.000 2.347 59 D HA 0.218 4.859 4.640 0.000 0.000 0.215 59 D C 0.722 177.001 176.300 -0.034 0.000 0.976 59 D CA 0.579 54.556 54.000 -0.037 0.000 0.884 59 D CB 0.211 41.059 40.800 0.080 0.000 0.915 59 D HN 0.561 nan 8.370 nan 0.000 0.526 60 A N 0.080 122.863 122.820 -0.062 0.000 2.322 60 A HA 0.565 4.885 4.320 0.000 0.000 0.327 60 A C 0.045 177.584 177.584 -0.074 0.000 1.134 60 A CA -0.634 51.368 52.037 -0.059 0.000 0.831 60 A CB 0.899 19.865 19.000 -0.056 0.000 1.288 60 A HN 0.059 nan 8.150 nan 0.000 0.472 61 L N 0.736 121.893 121.223 -0.110 0.000 2.529 61 L HA 0.099 4.439 4.340 0.000 0.000 0.287 61 L C 1.728 178.474 176.870 -0.207 0.000 1.241 61 L CA 0.426 55.166 54.840 -0.167 0.000 0.857 61 L CB 0.319 42.241 42.059 -0.228 0.000 1.113 61 L HN 0.974 nan 8.230 nan 0.000 0.504 62 G N 1.957 110.525 108.800 -0.387 0.000 2.572 62 G HA2 0.172 4.132 3.960 0.000 0.000 0.216 62 G HA3 0.172 4.132 3.960 0.000 0.000 0.216 62 G C 0.120 174.718 174.900 -0.503 0.000 1.133 62 G CA 0.425 45.227 45.100 -0.498 0.000 0.791 62 G HN 0.378 nan 8.290 nan 0.000 0.538 63 V N -0.316 119.298 119.914 -0.500 0.000 3.098 63 V HA 0.415 4.535 4.120 0.000 0.000 0.294 63 V C -0.967 175.036 176.094 -0.151 0.000 1.351 63 V CA -1.164 61.003 62.300 -0.222 0.000 0.999 63 V CB 1.877 33.652 31.823 -0.080 0.000 1.104 63 V HN 0.083 nan 8.190 nan 0.000 0.438 64 L N 5.550 126.727 121.223 -0.077 0.000 2.461 64 L HA 0.329 4.669 4.340 0.000 0.000 0.272 64 L C -2.093 174.787 176.870 0.017 0.000 1.197 64 L CA -1.294 53.516 54.840 -0.050 0.000 0.836 64 L CB 0.674 42.709 42.059 -0.041 0.000 1.105 64 L HN 0.508 nan 8.230 nan 0.000 0.477 65 P HA 0.045 nan 4.420 nan 0.000 0.266 65 P C -1.116 176.107 177.300 -0.129 0.000 1.195 65 P CA 0.461 63.453 63.100 -0.180 0.000 0.768 65 P CB 0.427 32.050 31.700 -0.128 0.000 0.838 66 H N 1.079 119.913 119.070 -0.395 0.000 2.932 66 H HA 0.550 5.106 4.556 0.000 0.000 0.307 66 H C -1.573 173.553 175.328 -0.336 0.000 1.391 66 H CA -0.839 55.036 56.048 -0.288 0.000 1.130 66 H CB 0.551 30.178 29.762 -0.224 0.000 1.836 66 H HN 0.195 nan 8.280 nan 0.000 0.522 67 I N 1.056 121.572 120.570 -0.089 0.000 2.740 67 I HA 0.252 4.422 4.170 0.000 0.000 0.303 67 I C -0.650 175.487 176.117 0.034 0.000 1.044 67 I CA -0.903 60.351 61.300 -0.077 0.000 1.064 67 I CB 2.172 40.171 38.000 -0.002 0.000 1.249 67 I HN 0.509 nan 8.210 nan 0.000 0.433 68 H N 4.879 124.154 119.070 0.341 0.000 2.481 68 H HA 0.301 4.857 4.556 0.000 0.000 0.333 68 H C -0.389 175.068 175.328 0.215 0.000 1.066 68 H CA -0.479 55.782 56.048 0.356 0.000 1.209 68 H CB 1.924 31.843 29.762 0.262 0.000 1.445 68 H HN 0.561 nan 8.280 nan 0.000 0.488 69 Q N 1.261 121.257 119.800 0.327 0.000 2.331 69 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 69 Q C 0.621 176.692 176.000 0.118 0.000 0.944 69 Q CA 0.848 56.715 55.803 0.107 0.000 0.892 69 Q CB 0.606 29.305 28.738 -0.065 0.000 0.983 69 Q HN 0.445 nan 8.270 nan 0.000 0.482 70 K N -0.738 119.772 120.400 0.182 0.000 2.438 70 K HA 0.161 4.481 4.320 0.000 0.000 0.206 70 K C -0.643 175.834 176.600 -0.204 0.000 1.081 70 K CA 0.007 56.292 56.287 -0.003 0.000 1.053 70 K CB 0.928 33.402 32.500 -0.043 0.000 0.908 70 K HN 0.092 nan 8.250 nan 0.000 0.556 71 H N -0.887 118.251 119.070 0.113 0.000 2.538 71 H HA 0.221 4.777 4.556 0.000 0.000 0.353 71 H C -1.586 173.783 175.328 0.068 0.000 1.109 71 H CA -0.712 55.350 56.048 0.023 0.000 1.192 71 H CB 1.120 30.740 29.762 -0.236 0.000 1.555 71 H HN -0.090 nan 8.280 nan 0.000 0.518 72 Y N 2.234 122.567 120.300 0.056 0.000 2.341 72 Y HA 0.258 4.808 4.550 0.000 0.000 0.340 72 Y C -0.194 175.693 175.900 -0.022 0.000 0.997 72 Y CA -0.734 57.403 58.100 0.061 0.000 1.149 72 Y CB 0.595 39.149 38.460 0.156 0.000 1.171 72 Y HN 0.627 nan 8.280 nan 0.000 0.494 73 E N 5.114 125.499 120.200 0.308 0.000 2.191 73 E HA 0.321 4.671 4.350 0.000 0.000 0.278 73 E C -0.950 175.728 176.600 0.130 0.000 0.972 73 E CA -0.842 55.595 56.400 0.062 0.000 0.804 73 E CB 1.180 30.847 29.700 -0.054 0.000 1.110 73 E HN 0.615 nan 8.360 nan 0.000 0.394 74 N N 2.576 121.250 118.700 -0.042 0.000 2.314 74 N HA 0.335 5.075 4.740 0.000 0.000 0.294 74 N C -1.325 174.126 175.510 -0.099 0.000 1.029 74 N CA -0.385 52.709 53.050 0.074 0.000 0.845 74 N CB 1.286 39.930 38.487 0.262 0.000 1.321 74 N HN 0.245 nan 8.380 nan 0.000 0.481 75 F N 2.066 122.043 119.950 0.045 0.000 2.402 75 F HA 0.312 4.839 4.527 0.000 0.000 0.355 75 F C -0.268 175.721 175.800 0.316 0.000 1.123 75 F CA -0.763 57.328 58.000 0.151 0.000 1.021 75 F CB 0.962 40.063 39.000 0.169 0.000 1.160 75 F HN 0.389 nan 8.300 nan 0.000 0.451 76 Y N 3.531 124.067 120.300 0.394 0.000 2.376 76 Y HA 0.463 5.013 4.550 0.000 0.000 0.340 76 Y C -0.770 175.387 175.900 0.428 0.000 0.965 76 Y CA -1.520 56.816 58.100 0.393 0.000 1.078 76 Y CB 1.347 40.007 38.460 0.332 0.000 1.193 76 Y HN 0.677 nan 8.280 nan 0.000 0.452 77 C N 7.276 126.521 119.300 -0.091 0.000 2.256 77 C HA 0.239 4.699 4.460 0.000 0.000 0.333 77 C C 1.412 176.366 174.990 -0.059 0.000 1.183 77 C CA -0.205 58.881 59.018 0.113 0.000 1.692 77 C CB -1.750 25.953 27.740 -0.063 0.000 2.274 77 C HN 1.117 nan 8.230 nan 0.000 0.509 78 N N 3.550 122.372 118.700 0.202 0.000 2.142 78 N HA -0.022 4.718 4.740 0.000 0.000 0.186 78 N C 0.214 175.831 175.510 0.178 0.000 1.023 78 N CA 1.380 54.574 53.050 0.240 0.000 0.852 78 N CB 0.159 38.806 38.487 0.267 0.000 0.998 78 N HN 0.897 nan 8.380 nan 0.000 0.424 79 K N -3.423 117.089 120.400 0.185 0.000 2.642 79 K HA 0.530 4.850 4.320 0.000 0.000 0.290 79 K C 0.096 176.802 176.600 0.177 0.000 1.006 79 K CA -0.726 55.660 56.287 0.166 0.000 0.869 79 K CB 0.995 33.606 32.500 0.185 0.000 1.499 79 K HN 0.048 nan 8.250 nan 0.000 0.403 80 G N 0.706 109.593 108.800 0.145 0.000 2.528 80 G HA2 -0.044 3.916 3.960 0.000 0.000 0.262 80 G HA3 -0.044 3.916 3.960 0.000 0.000 0.262 80 G C -0.591 174.383 174.900 0.124 0.000 1.200 80 G CA 0.105 45.293 45.100 0.147 0.000 0.951 80 G HN 1.923 nan 8.290 nan 0.000 0.566 81 S N -1.146 114.650 115.700 0.161 0.000 2.552 81 S HA 0.826 5.296 4.470 0.000 0.000 0.272 81 S C -0.866 173.863 174.600 0.216 0.000 1.150 81 S CA 0.066 58.317 58.200 0.084 0.000 0.849 81 S CB 2.020 65.236 63.200 0.028 0.000 1.113 81 S HN 2.297 nan 8.310 nan 0.000 0.458 82 F N -0.802 119.190 119.950 0.069 0.000 2.619 82 F HA 0.774 5.301 4.527 0.000 0.000 0.308 82 F C -0.806 174.996 175.800 0.004 0.000 1.097 82 F CA -1.031 57.017 58.000 0.079 0.000 0.953 82 F CB 1.546 40.617 39.000 0.117 0.000 1.287 82 F HN 0.795 nan 8.300 nan 0.000 0.446 83 Q N 2.149 122.025 119.800 0.126 0.000 2.235 83 Q HA 0.667 5.007 4.340 0.000 0.000 0.250 83 Q C -1.921 174.004 176.000 -0.125 0.000 0.909 83 Q CA -0.973 54.675 55.803 -0.259 0.000 0.910 83 Q CB 1.851 30.263 28.738 -0.543 0.000 1.223 83 Q HN 0.842 nan 8.270 nan 0.000 0.432 84 L N 4.234 125.228 121.223 -0.381 0.000 2.385 84 L HA 0.588 4.928 4.340 0.000 0.000 0.273 84 L C -1.908 174.838 176.870 -0.206 0.000 0.990 84 L CA -0.206 54.583 54.840 -0.084 0.000 0.821 84 L CB 1.329 43.369 42.059 -0.032 0.000 1.279 84 L HN 0.692 nan 8.230 nan 0.000 0.412 85 W N 4.977 126.331 121.300 0.090 0.000 2.666 85 W HA 0.834 5.494 4.660 0.000 0.000 0.334 85 W C -0.513 176.117 176.519 0.185 0.000 1.051 85 W CA -1.020 56.420 57.345 0.158 0.000 1.224 85 W CB 2.283 31.907 29.460 0.274 0.000 1.405 85 W HN 0.750 nan 8.180 nan 0.000 0.513 86 A N 2.271 125.365 122.820 0.456 0.000 2.574 86 A HA 0.613 4.933 4.320 0.000 0.000 0.297 86 A C -1.571 176.178 177.584 0.274 0.000 1.062 86 A CA -0.635 51.558 52.037 0.261 0.000 0.686 86 A CB 2.618 21.701 19.000 0.138 0.000 1.285 86 A HN 0.593 nan 8.150 nan 0.000 0.403 87 Q N 0.605 120.502 119.800 0.163 0.000 2.320 87 Q HA 0.607 4.947 4.340 0.000 0.000 0.272 87 Q C -1.539 174.511 176.000 0.084 0.000 1.023 87 Q CA -0.303 55.612 55.803 0.186 0.000 0.855 87 Q CB 2.101 31.048 28.738 0.349 0.000 1.367 87 Q HN 0.943 nan 8.270 nan 0.000 0.406 88 S N 2.452 118.195 115.700 0.072 0.000 2.449 88 S HA 0.728 5.198 4.470 0.000 0.000 0.310 88 S C 0.632 175.259 174.600 0.044 0.000 1.096 88 S CA 0.703 58.924 58.200 0.035 0.000 1.095 88 S CB 0.892 64.106 63.200 0.023 0.000 1.007 88 S HN 1.065 nan 8.310 nan 0.000 0.474 89 G N 5.359 114.178 108.800 0.031 0.000 2.685 89 G HA2 -0.357 3.603 3.960 0.000 0.000 0.329 89 G HA3 -0.357 3.603 3.960 0.000 0.000 0.329 89 G C 0.587 175.513 174.900 0.042 0.000 1.271 89 G CA 0.800 45.917 45.100 0.029 0.000 1.003 89 G HN 0.718 nan 8.290 nan 0.000 0.549 90 N N 2.578 121.300 118.700 0.036 0.000 2.336 90 N HA 0.159 4.899 4.740 0.000 0.000 0.189 90 N C 0.708 176.243 175.510 0.042 0.000 1.113 90 N CA 0.711 53.782 53.050 0.036 0.000 0.858 90 N CB 0.249 38.752 38.487 0.027 0.000 0.970 90 N HN 0.724 nan 8.380 nan 0.000 0.471 91 E N 0.232 120.462 120.200 0.051 0.000 2.374 91 E HA 0.142 4.492 4.350 0.000 0.000 0.260 91 E C -0.010 176.629 176.600 0.066 0.000 1.101 91 E CA -0.070 56.363 56.400 0.056 0.000 0.907 91 E CB 0.667 30.405 29.700 0.062 0.000 1.014 91 E HN -0.047 nan 8.360 nan 0.000 0.427 92 T N 2.205 116.794 114.554 0.059 0.000 2.946 92 T HA -0.101 4.249 4.350 0.000 0.000 0.311 92 T C 0.150 174.902 174.700 0.088 0.000 1.063 92 T CA 0.292 62.427 62.100 0.058 0.000 1.139 92 T CB 0.414 69.307 68.868 0.042 0.000 0.994 92 T HN 0.352 nan 8.240 nan 0.000 0.547 93 Q N 2.445 122.300 119.800 0.091 0.000 2.313 93 Q HA 0.064 4.405 4.340 0.000 0.000 0.266 93 Q C -0.404 175.669 176.000 0.122 0.000 0.989 93 Q CA -0.268 55.626 55.803 0.151 0.000 0.890 93 Q CB 0.439 29.245 28.738 0.113 0.000 1.200 93 Q HN 0.497 nan 8.270 nan 0.000 0.396 94 Q N 2.123 122.022 119.800 0.165 0.000 2.266 94 Q HA 0.445 4.785 4.340 0.000 0.000 0.261 94 Q C -0.856 175.102 176.000 -0.069 0.000 0.985 94 Q CA -0.311 55.522 55.803 0.049 0.000 0.873 94 Q CB 2.308 31.157 28.738 0.186 0.000 1.306 94 Q HN 0.684 nan 8.270 nan 0.000 0.447 95 T N 1.503 115.821 114.554 -0.394 0.000 2.923 95 T HA 0.662 5.012 4.350 0.000 0.000 0.311 95 T C -1.359 172.727 174.700 -1.024 0.000 1.183 95 T CA -0.686 60.994 62.100 -0.700 0.000 1.020 95 T CB 1.051 69.442 68.868 -0.795 0.000 1.165 95 T HN 0.383 nan 8.240 nan 0.000 0.482 96 R N 2.334 122.102 120.500 -1.219 0.000 2.725 96 R HA 0.566 4.906 4.340 0.000 0.000 0.277 96 R C -1.316 174.481 176.300 -0.837 0.000 0.987 96 R CA -0.742 54.572 56.100 -1.309 0.000 0.901 96 R CB 1.860 30.887 30.300 -2.121 0.000 1.207 96 R HN 0.486 nan 8.270 nan 0.000 0.463 97 V N 3.812 123.412 119.914 -0.522 0.000 2.348 97 V HA 0.245 4.365 4.120 0.000 0.000 0.270 97 V C -0.008 176.083 176.094 -0.005 0.000 1.037 97 V CA -0.659 61.492 62.300 -0.248 0.000 0.872 97 V CB 0.939 32.692 31.823 -0.116 0.000 1.002 97 V HN 0.405 nan 8.190 nan 0.000 0.464 98 L N 5.825 126.903 121.223 -0.243 0.000 2.290 98 L HA 0.493 4.833 4.340 0.000 0.000 0.284 98 L C 0.719 177.470 176.870 -0.198 0.000 1.078 98 L CA 0.922 55.665 54.840 -0.162 0.000 0.815 98 L CB 1.479 43.159 42.059 -0.632 0.000 1.162 98 L HN 0.859 nan 8.230 nan 0.000 0.435 99 S N 0.435 116.123 115.700 -0.021 0.000 2.801 99 S HA 0.561 5.031 4.470 0.000 0.000 0.312 99 S C -0.029 174.554 174.600 -0.028 0.000 1.112 99 S CA -0.903 57.270 58.200 -0.045 0.000 0.943 99 S CB 0.895 64.057 63.200 -0.064 0.000 1.269 99 S HN 0.394 nan 8.310 nan 0.000 0.558 100 S N 0.612 116.311 115.700 -0.001 0.000 2.544 100 S HA 0.447 4.917 4.470 0.000 0.000 0.290 100 S C 1.319 175.914 174.600 -0.009 0.000 1.276 100 S CA 0.686 58.889 58.200 0.006 0.000 1.075 100 S CB -0.309 62.923 63.200 0.053 0.000 0.849 100 S HN 1.797 nan 8.310 nan 0.000 0.494 101 G N 3.222 111.939 108.800 -0.139 0.000 2.176 101 G HA2 -0.195 3.765 3.960 0.000 0.000 0.253 101 G HA3 -0.195 3.765 3.960 0.000 0.000 0.253 101 G C -0.307 174.520 174.900 -0.122 0.000 0.979 101 G CA -0.089 44.946 45.100 -0.107 0.000 0.641 101 G HN 0.630 nan 8.290 nan 0.000 0.530 102 D N -0.703 119.609 120.400 -0.147 0.000 2.329 102 D HA 0.618 5.258 4.640 0.000 0.000 0.246 102 D C -0.236 176.074 176.300 0.015 0.000 1.111 102 D CA 0.150 54.163 54.000 0.022 0.000 0.941 102 D CB 1.069 41.972 40.800 0.171 0.000 1.169 102 D HN 0.277 nan 8.370 nan 0.000 0.441 103 Y N -0.746 119.567 120.300 0.023 0.000 2.470 103 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 103 Y C -0.695 175.230 175.900 0.041 0.000 1.021 103 Y CA -0.829 57.219 58.100 -0.086 0.000 1.025 103 Y CB 1.941 39.964 38.460 -0.730 0.000 1.266 103 Y HN 0.352 nan 8.280 nan 0.000 0.448 104 G N 2.778 111.090 108.800 -0.814 0.000 2.590 104 G HA2 0.482 4.442 3.960 0.000 0.000 0.310 104 G HA3 0.482 4.442 3.960 0.000 0.000 0.310 104 G C -1.594 172.620 174.900 -1.144 0.000 1.347 104 G CA -0.848 43.746 45.100 -0.843 0.000 0.963 104 G HN 0.605 nan 8.290 nan 0.000 0.494 105 S N 0.379 115.350 115.700 -1.215 0.000 2.437 105 S HA 0.553 5.023 4.470 0.000 0.000 0.305 105 S C -0.271 174.056 174.600 -0.455 0.000 1.109 105 S CA -0.467 57.308 58.200 -0.708 0.000 1.099 105 S CB 1.164 63.677 63.200 -1.144 0.000 1.004 105 S HN 0.506 nan 8.310 nan 0.000 0.475 106 V N 8.072 127.913 119.914 -0.122 0.000 2.320 106 V HA 0.340 4.460 4.120 0.000 0.000 0.268 106 V C -2.364 173.502 176.094 -0.380 0.000 1.021 106 V CA -1.769 60.389 62.300 -0.238 0.000 0.813 106 V CB 0.749 32.422 31.823 -0.250 0.000 1.054 106 V HN 0.642 nan 8.190 nan 0.000 0.444 107 P HA 0.151 nan 4.420 nan 0.000 0.271 107 P C 0.239 177.278 177.300 -0.436 0.000 1.238 107 P CA -0.236 62.243 63.100 -1.036 0.000 0.794 107 P CB 0.533 31.860 31.700 -0.622 0.000 0.959 108 R N 1.680 122.004 120.500 -0.293 0.000 2.697 108 R HA -0.033 4.307 4.340 0.000 0.000 0.265 108 R C 0.500 176.759 176.300 -0.069 0.000 1.009 108 R CA 0.519 56.578 56.100 -0.068 0.000 1.099 108 R CB -0.610 29.686 30.300 -0.007 0.000 0.965 108 R HN 0.496 nan 8.270 nan 0.000 0.428 109 N N -1.045 117.642 118.700 -0.021 0.000 2.782 109 N HA -0.153 4.587 4.740 0.000 0.000 0.251 109 N C -1.388 174.092 175.510 -0.050 0.000 1.101 109 N CA 0.920 53.947 53.050 -0.040 0.000 0.764 109 N CB -1.009 37.451 38.487 -0.046 0.000 1.122 109 N HN 0.224 nan 8.380 nan 0.000 0.561 110 V N 0.865 120.742 119.914 -0.061 0.000 2.384 110 V HA 0.333 4.453 4.120 0.000 0.000 0.287 110 V C 0.749 176.820 176.094 -0.038 0.000 1.020 110 V CA -0.531 61.730 62.300 -0.065 0.000 0.850 110 V CB 1.954 33.709 31.823 -0.113 0.000 0.987 110 V HN 0.113 nan 8.190 nan 0.000 0.436 111 T N 6.050 120.532 114.554 -0.119 0.000 2.919 111 T HA 0.412 4.762 4.350 0.000 0.000 0.302 111 T C -0.265 174.216 174.700 -0.364 0.000 1.031 111 T CA 0.072 61.974 62.100 -0.329 0.000 1.127 111 T CB -0.058 68.483 68.868 -0.546 0.000 0.952 111 T HN 0.948 nan 8.240 nan 0.000 0.540 112 H N -0.504 118.184 119.070 -0.637 0.000 3.014 112 H HA 0.746 5.302 4.556 0.000 0.000 0.337 112 H C -1.029 174.103 175.328 -0.326 0.000 1.320 112 H CA -0.855 54.954 56.048 -0.398 0.000 1.128 112 H CB 1.614 31.259 29.762 -0.195 0.000 1.862 112 H HN 0.650 nan 8.280 nan 0.000 0.536 113 T N 0.259 114.814 114.554 0.002 0.000 2.739 113 T HA 0.579 4.929 4.350 0.000 0.000 0.303 113 T C -1.920 173.024 174.700 0.407 0.000 1.389 113 T CA -0.506 61.628 62.100 0.057 0.000 1.001 113 T CB 1.325 70.129 68.868 -0.105 0.000 1.436 113 T HN 0.648 nan 8.240 nan 0.000 0.500 114 F N 0.147 120.290 119.950 0.322 0.000 2.685 114 F HA 0.859 5.386 4.527 0.000 0.000 0.315 114 F C -1.023 175.031 175.800 0.423 0.000 1.126 114 F CA -1.041 57.208 58.000 0.415 0.000 0.950 114 F CB 1.851 40.966 39.000 0.192 0.000 1.360 114 F HN 0.722 nan 8.300 nan 0.000 0.469 115 Q N 1.908 122.114 119.800 0.676 0.000 2.289 115 Q HA 0.507 4.847 4.340 0.000 0.000 0.270 115 Q C -1.894 174.360 176.000 0.423 0.000 1.038 115 Q CA -0.857 55.199 55.803 0.422 0.000 0.812 115 Q CB 2.220 31.217 28.738 0.432 0.000 1.300 115 Q HN 0.733 nan 8.270 nan 0.000 0.427 116 I N 3.950 124.694 120.570 0.290 0.000 2.396 116 I HA 0.033 4.203 4.170 0.000 0.000 0.289 116 I C 0.877 177.076 176.117 0.137 0.000 1.056 116 I CA 0.614 62.059 61.300 0.242 0.000 1.365 116 I CB 1.186 39.267 38.000 0.134 0.000 1.407 116 I HN 0.917 nan 8.210 nan 0.000 0.509 117 Q N 4.116 124.048 119.800 0.219 0.000 2.274 117 Q HA 0.041 4.381 4.340 0.000 0.000 0.198 117 Q C -0.102 176.097 176.000 0.332 0.000 0.955 117 Q CA 0.484 56.444 55.803 0.262 0.000 0.859 117 Q CB 0.661 29.517 28.738 0.198 0.000 0.956 117 Q HN 0.584 nan 8.270 nan 0.000 0.516 118 D N -0.100 120.437 120.400 0.229 0.000 2.277 118 D HA 0.164 4.804 4.640 0.000 0.000 0.250 118 D C -1.926 174.491 176.300 0.195 0.000 1.032 118 D CA -1.993 52.122 54.000 0.191 0.000 0.947 118 D CB 1.571 42.458 40.800 0.144 0.000 1.159 118 D HN -0.014 nan 8.370 nan 0.000 0.460 119 P HA -0.098 nan 4.420 nan 0.000 0.216 119 P C 0.103 177.565 177.300 0.271 0.000 1.150 119 P CA 1.172 64.396 63.100 0.208 0.000 0.837 119 P CB 0.328 32.129 31.700 0.167 0.000 0.786 120 D N -0.791 119.747 120.400 0.229 0.000 2.736 120 D HA 0.113 4.753 4.640 0.000 0.000 0.293 120 D C -0.671 175.772 176.300 0.238 0.000 1.241 120 D CA -0.186 53.971 54.000 0.261 0.000 0.965 120 D CB -0.672 40.235 40.800 0.179 0.000 0.992 120 D HN -0.127 nan 8.370 nan 0.000 0.510 121 T N 1.207 115.901 114.554 0.233 0.000 2.837 121 T HA 0.362 4.713 4.350 0.000 0.000 0.285 121 T C -0.243 174.575 174.700 0.195 0.000 0.984 121 T CA -0.517 61.710 62.100 0.211 0.000 1.049 121 T CB 1.677 70.666 68.868 0.201 0.000 0.947 121 T HN 0.199 nan 8.240 nan 0.000 0.472 122 E N 3.128 123.458 120.200 0.216 0.000 2.241 122 E HA 0.455 4.805 4.350 0.000 0.000 0.263 122 E C -1.133 175.573 176.600 0.177 0.000 0.882 122 E CA -0.653 55.857 56.400 0.183 0.000 0.769 122 E CB 0.993 30.850 29.700 0.261 0.000 1.185 122 E HN 0.542 nan 8.360 nan 0.000 0.415 123 M N 2.447 122.057 119.600 0.015 0.000 2.268 123 M HA 0.364 4.844 4.480 0.000 0.000 0.344 123 M C -0.566 175.746 176.300 0.021 0.000 1.106 123 M CA -0.597 54.684 55.300 -0.031 0.000 1.010 123 M CB 2.040 34.346 32.600 -0.491 0.000 1.649 123 M HN 0.291 nan 8.290 nan 0.000 0.443 124 T N 1.975 116.631 114.554 0.170 0.000 2.771 124 T HA 0.602 4.953 4.350 0.000 0.000 0.281 124 T C 0.126 174.870 174.700 0.073 0.000 0.982 124 T CA -0.650 61.533 62.100 0.139 0.000 0.978 124 T CB 1.287 70.294 68.868 0.231 0.000 0.930 124 T HN 0.837 nan 8.240 nan 0.000 0.447 125 G N 1.615 110.391 108.800 -0.039 0.000 2.416 125 G HA2 0.588 4.548 3.960 0.000 0.000 0.324 125 G HA3 0.588 4.548 3.960 0.000 0.000 0.324 125 G C -1.038 173.830 174.900 -0.054 0.000 1.194 125 G CA -0.438 44.577 45.100 -0.141 0.000 0.922 125 G HN 0.651 nan 8.290 nan 0.000 0.467 126 V N 3.800 123.675 119.914 -0.065 0.000 2.409 126 V HA 0.472 4.592 4.120 0.000 0.000 0.291 126 V C -0.223 175.814 176.094 -0.095 0.000 1.020 126 V CA -0.506 61.757 62.300 -0.062 0.000 0.848 126 V CB 1.192 32.961 31.823 -0.090 0.000 0.990 126 V HN 0.622 nan 8.190 nan 0.000 0.430 127 I N 5.123 125.660 120.570 -0.054 0.000 2.465 127 I HA 0.640 4.810 4.170 0.000 0.000 0.291 127 I C -0.893 175.209 176.117 -0.025 0.000 1.014 127 I CA -0.924 60.341 61.300 -0.059 0.000 1.093 127 I CB 2.319 40.290 38.000 -0.049 0.000 1.267 127 I HN 0.251 nan 8.210 nan 0.000 0.431 128 V N 7.019 126.888 119.914 -0.074 0.000 2.638 128 V HA 0.442 4.562 4.120 0.000 0.000 0.306 128 V C -2.151 173.962 176.094 0.031 0.000 1.052 128 V CA -1.507 60.726 62.300 -0.112 0.000 0.885 128 V CB 2.099 33.557 31.823 -0.608 0.000 0.999 128 V HN 0.578 nan 8.190 nan 0.000 0.424 129 P HA 0.252 nan 4.420 nan 0.000 0.279 129 P C 0.165 177.596 177.300 0.217 0.000 1.282 129 P CA -0.041 63.118 63.100 0.099 0.000 0.788 129 P CB 0.876 32.618 31.700 0.071 0.000 1.139 130 G N -2.351 106.554 108.800 0.175 0.000 2.572 130 G HA2 0.400 4.360 3.960 0.000 0.000 0.261 130 G HA3 0.400 4.360 3.960 0.000 0.000 0.261 130 G C 0.737 175.809 174.900 0.286 0.000 1.197 130 G CA 0.006 45.203 45.100 0.161 0.000 0.870 130 G HN 0.828 nan 8.290 nan 0.000 0.548 131 G N -0.603 108.320 108.800 0.206 0.000 2.201 131 G HA2 -0.265 3.695 3.960 0.000 0.000 0.212 131 G HA3 -0.265 3.695 3.960 0.000 0.000 0.212 131 G C 1.021 175.961 174.900 0.065 0.000 0.994 131 G CA 0.748 45.967 45.100 0.198 0.000 0.644 131 G HN 0.878 nan 8.290 nan 0.000 0.508 132 F N 2.705 122.599 119.950 -0.094 0.000 2.333 132 F HA 0.031 4.558 4.527 0.000 0.000 0.300 132 F C 2.542 178.181 175.800 -0.269 0.000 1.083 132 F CA 1.920 59.724 58.000 -0.327 0.000 1.395 132 F CB 0.216 38.898 39.000 -0.530 0.000 1.056 132 F HN 0.368 nan 8.300 nan 0.000 0.529 133 E N -0.418 119.636 120.200 -0.243 0.000 2.333 133 E HA -0.242 4.108 4.350 0.000 0.000 0.198 133 E C 1.282 177.295 176.600 -0.978 0.000 1.007 133 E CA 1.318 57.425 56.400 -0.489 0.000 0.845 133 E CB -0.861 28.369 29.700 -0.782 0.000 0.766 133 E HN 0.368 nan 8.360 nan 0.000 0.507 134 D N 1.485 121.443 120.400 -0.737 0.000 2.158 134 D HA -0.163 4.477 4.640 0.000 0.000 0.197 134 D C 1.920 177.942 176.300 -0.463 0.000 0.995 134 D CA 0.680 54.396 54.000 -0.473 0.000 0.846 134 D CB -0.312 40.438 40.800 -0.083 0.000 0.941 134 D HN 0.185 nan 8.370 nan 0.000 0.456 135 L N -0.119 120.650 121.223 -0.758 0.000 2.042 135 L HA -0.193 4.147 4.340 0.000 0.000 0.210 135 L C 1.837 178.159 176.870 -0.912 0.000 1.076 135 L CA 1.692 55.868 54.840 -1.106 0.000 0.749 135 L CB -0.792 40.361 42.059 -1.510 0.000 0.893 135 L HN -0.033 nan 8.230 nan 0.000 0.432 136 F N -1.007 118.611 119.950 -0.554 0.000 2.293 136 F HA -0.141 4.386 4.527 0.000 0.000 0.297 136 F C 2.414 178.093 175.800 -0.201 0.000 1.089 136 F CA 0.662 58.431 58.000 -0.385 0.000 1.377 136 F CB -1.038 37.787 39.000 -0.292 0.000 1.051 136 F HN 0.040 nan 8.300 nan 0.000 0.511 137 Y N -0.975 119.246 120.300 -0.131 0.000 2.128 137 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 137 Y C 2.486 178.346 175.900 -0.066 0.000 1.154 137 Y CA 1.010 59.052 58.100 -0.096 0.000 1.149 137 Y CB -1.695 36.695 38.460 -0.118 0.000 0.976 137 Y HN 0.117 nan 8.280 nan 0.000 0.505 138 Y N 0.053 120.268 120.300 -0.142 0.000 2.114 138 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 138 Y C 2.173 177.930 175.900 -0.239 0.000 1.143 138 Y CA 1.614 59.571 58.100 -0.240 0.000 1.135 138 Y CB -0.569 37.531 38.460 -0.599 0.000 0.980 138 Y HN 0.016 nan 8.280 nan 0.000 0.499 139 L N -0.533 120.544 121.223 -0.244 0.000 2.418 139 L HA 0.140 4.480 4.340 0.000 0.000 0.218 139 L C 1.497 178.287 176.870 -0.133 0.000 1.125 139 L CA 0.210 54.895 54.840 -0.258 0.000 0.835 139 L CB -0.848 41.061 42.059 -0.249 0.000 0.953 139 L HN 0.225 nan 8.230 nan 0.000 0.454 140 G N -0.390 108.379 108.800 -0.050 0.000 2.580 140 G HA2 0.356 4.316 3.960 0.000 0.000 0.278 140 G HA3 0.356 4.316 3.960 0.000 0.000 0.278 140 G C -0.604 174.309 174.900 0.022 0.000 1.212 140 G CA -0.127 44.993 45.100 0.035 0.000 0.939 140 G HN -0.062 nan 8.290 nan 0.000 0.513 141 T N 0.352 114.937 114.554 0.051 0.000 2.792 141 T HA 0.315 4.665 4.350 0.000 0.000 0.280 141 T C 0.328 175.068 174.700 0.067 0.000 0.990 141 T CA -0.535 61.587 62.100 0.036 0.000 0.960 141 T CB 0.843 69.727 68.868 0.026 0.000 0.939 141 T HN 0.789 nan 8.240 nan 0.000 0.439 142 N N 1.663 120.396 118.700 0.056 0.000 2.293 142 N HA 0.256 4.996 4.740 0.000 0.000 0.253 142 N C -0.522 175.038 175.510 0.083 0.000 1.248 142 N CA -0.404 52.691 53.050 0.075 0.000 0.845 142 N CB 0.428 38.945 38.487 0.049 0.000 1.073 142 N HN 0.654 nan 8.380 nan 0.000 0.464 143 A N 2.096 124.985 122.820 0.116 0.000 2.319 143 A HA 0.432 4.752 4.320 0.000 0.000 0.310 143 A C 0.849 178.542 177.584 0.183 0.000 1.152 143 A CA -0.831 51.270 52.037 0.106 0.000 0.783 143 A CB 1.259 20.304 19.000 0.076 0.000 1.184 143 A HN 0.784 nan 8.150 nan 0.000 0.474 144 T N 0.683 115.298 114.554 0.101 0.000 2.812 144 T HA -0.027 4.323 4.350 0.000 0.000 0.264 144 T C 0.514 175.237 174.700 0.039 0.000 1.042 144 T CA 1.584 63.714 62.100 0.049 0.000 1.140 144 T CB -0.317 68.539 68.868 -0.020 0.000 0.870 144 T HN 0.920 nan 8.240 nan 0.000 0.445 145 D N 1.024 121.429 120.400 0.009 0.000 2.890 145 D HA -0.143 4.497 4.640 0.000 0.000 0.226 145 D C 0.851 177.058 176.300 -0.154 0.000 1.207 145 D CA 0.576 54.548 54.000 -0.046 0.000 0.764 145 D CB -1.149 39.634 40.800 -0.029 0.000 0.948 145 D HN 0.268 nan 8.370 nan 0.000 0.404 146 T N -0.145 114.342 114.554 -0.112 0.000 2.737 146 T HA -0.199 4.151 4.350 0.000 0.000 0.269 146 T C 1.844 176.486 174.700 -0.095 0.000 1.040 146 T CA 2.240 64.270 62.100 -0.117 0.000 1.142 146 T CB -0.230 68.610 68.868 -0.047 0.000 0.861 146 T HN 0.605 nan 8.240 nan 0.000 0.456 147 T N -1.689 112.841 114.554 -0.040 0.000 3.129 147 T HA 0.071 4.421 4.350 0.000 0.000 0.251 147 T C 0.414 175.213 174.700 0.165 0.000 1.117 147 T CA 0.223 62.364 62.100 0.068 0.000 1.034 147 T CB -0.472 68.406 68.868 0.017 0.000 0.968 147 T HN 0.559 nan 8.240 nan 0.000 0.526 148 H N 0.418 119.489 119.070 0.002 0.000 2.820 148 H HA -0.126 4.430 4.556 0.000 0.000 0.295 148 H C 0.454 175.714 175.328 -0.113 0.000 1.187 148 H CA 0.836 56.883 56.048 -0.002 0.000 1.144 148 H CB -2.667 27.123 29.762 0.046 0.000 1.354 148 H HN 0.473 nan 8.280 nan 0.000 0.395 149 T N -0.160 114.352 114.554 -0.069 0.000 2.940 149 T HA 0.055 4.405 4.350 0.000 0.000 0.309 149 T C -0.891 173.633 174.700 -0.292 0.000 1.056 149 T CA -0.975 61.007 62.100 -0.197 0.000 1.137 149 T CB 0.770 69.539 68.868 -0.166 0.000 0.976 149 T HN 0.082 nan 8.240 nan 0.000 0.547 150 P HA -0.021 nan 4.420 nan 0.000 0.215 150 P C -0.689 176.556 177.300 -0.092 0.000 1.157 150 P CA 1.350 64.144 63.100 -0.510 0.000 0.874 150 P CB 0.015 31.358 31.700 -0.596 0.000 0.790 151 Y N -4.248 115.982 120.300 -0.117 0.000 2.625 151 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 151 Y C -0.720 175.153 175.900 -0.045 0.000 1.123 151 Y CA -2.392 55.672 58.100 -0.061 0.000 1.046 151 Y CB 0.281 38.719 38.460 -0.037 0.000 1.299 151 Y HN -0.370 nan 8.280 nan 0.000 0.464 152 I N 3.279 123.985 120.570 0.226 0.000 2.452 152 I HA 0.227 4.397 4.170 0.000 0.000 0.287 152 I C -2.300 173.930 176.117 0.188 0.000 1.079 152 I CA -2.157 59.216 61.300 0.120 0.000 1.387 152 I CB -0.078 37.981 38.000 0.098 0.000 1.404 152 I HN 0.480 nan 8.210 nan 0.000 0.522 153 P HA 0.202 nan 4.420 nan 0.000 0.265 153 P C -0.275 177.096 177.300 0.119 0.000 1.193 153 P CA 0.259 63.418 63.100 0.097 0.000 0.765 153 P CB 0.809 32.514 31.700 0.008 0.000 0.823 160 S N 2.195 117.884 115.700 -0.019 0.000 2.585 160 S HA 0.376 4.846 4.470 0.000 0.000 0.273 160 S C 0.553 175.130 174.600 -0.038 0.000 1.339 160 S CA 0.045 58.228 58.200 -0.028 0.000 1.028 160 S CB 0.729 63.914 63.200 -0.025 0.000 0.906 160 S HN 0.712 nan 8.310 nan 0.000 0.528 161 T N 3.616 118.139 114.554 -0.052 0.000 2.934 161 T HA 0.048 4.399 4.350 0.000 0.000 0.306 161 T C 0.469 175.136 174.700 -0.056 0.000 1.042 161 T CA 0.328 62.387 62.100 -0.070 0.000 1.145 161 T CB 0.109 68.927 68.868 -0.083 0.000 0.982 161 T HN 0.578 nan 8.240 nan 0.000 0.544 162 T N 3.476 117.995 114.554 -0.058 0.000 2.926 162 T HA 0.496 4.846 4.350 0.000 0.000 0.307 162 T C 1.012 175.701 174.700 -0.018 0.000 1.059 162 T CA 0.556 62.642 62.100 -0.023 0.000 1.122 162 T CB 0.414 69.284 68.868 0.003 0.000 0.972 162 T HN 1.076 nan 8.240 nan 0.000 0.545 163 G N 3.738 112.541 108.800 0.004 0.000 2.545 163 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 163 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 163 G C -2.752 172.126 174.900 -0.037 0.000 1.314 163 G CA -0.868 44.231 45.100 -0.001 0.000 0.906 163 G HN 0.746 nan 8.290 nan 0.000 0.563 164 P HA 0.334 nan 4.420 nan 0.000 0.268 164 P C -0.173 177.092 177.300 -0.058 0.000 1.205 164 P CA 0.511 63.568 63.100 -0.071 0.000 0.771 164 P CB 0.391 32.034 31.700 -0.095 0.000 0.858 165 D N 0.470 120.840 120.400 -0.051 0.000 2.393 165 D HA -0.030 4.610 4.640 0.000 0.000 0.246 165 D C 1.255 177.531 176.300 -0.040 0.000 1.275 165 D CA -0.346 53.629 54.000 -0.042 0.000 0.979 165 D CB -0.294 40.485 40.800 -0.036 0.000 1.101 165 D HN 0.289 nan 8.370 nan 0.000 0.505 166 S N -0.689 114.991 115.700 -0.032 0.000 2.383 166 S HA -0.170 4.301 4.470 0.000 0.000 0.227 166 S C 1.891 176.478 174.600 -0.021 0.000 1.026 166 S CA 1.028 59.213 58.200 -0.026 0.000 0.981 166 S CB -0.743 62.444 63.200 -0.020 0.000 0.818 166 S HN 0.416 nan 8.310 nan 0.000 0.472 167 S N 1.764 117.452 115.700 -0.021 0.000 2.356 167 S HA -0.090 4.380 4.470 0.000 0.000 0.223 167 S C 2.123 176.711 174.600 -0.020 0.000 1.032 167 S CA 1.801 59.990 58.200 -0.017 0.000 1.005 167 S CB -1.000 62.190 63.200 -0.016 0.000 0.867 167 S HN 0.725 nan 8.310 nan 0.000 0.449 168 T N 2.138 116.674 114.554 -0.029 0.000 2.708 168 T HA 0.045 4.395 4.350 0.000 0.000 0.266 168 T C 1.716 176.393 174.700 -0.039 0.000 1.037 168 T CA 0.938 63.017 62.100 -0.034 0.000 1.146 168 T CB -0.341 68.495 68.868 -0.053 0.000 0.865 168 T HN 0.296 nan 8.240 nan 0.000 0.435 169 I N 1.119 121.659 120.570 -0.050 0.000 2.756 169 I HA -0.086 4.084 4.170 0.000 0.000 0.262 169 I C 1.170 177.260 176.117 -0.045 0.000 1.225 169 I CA 0.748 62.010 61.300 -0.063 0.000 1.472 169 I CB 0.058 38.016 38.000 -0.071 0.000 1.094 169 I HN 0.102 nan 8.210 nan 0.000 0.454 170 S N -0.610 115.074 115.700 -0.026 0.000 2.710 170 S HA 0.056 4.526 4.470 0.000 0.000 0.224 170 S C 1.137 175.725 174.600 -0.020 0.000 0.948 170 S CA 0.328 58.520 58.200 -0.013 0.000 0.949 170 S CB 0.134 63.335 63.200 0.002 0.000 0.778 170 S HN 0.376 nan 8.310 nan 0.000 0.498 171 T N 0.976 115.514 114.554 -0.028 0.000 3.087 171 T HA 0.359 4.709 4.350 0.000 0.000 0.283 171 T C 0.571 175.266 174.700 -0.008 0.000 0.956 171 T CA -0.123 61.970 62.100 -0.011 0.000 0.894 171 T CB 0.131 69.006 68.868 0.011 0.000 1.160 171 T HN 0.234 nan 8.240 nan 0.000 0.532 172 L N 1.286 122.481 121.223 -0.046 0.000 2.965 172 L HA 0.286 4.626 4.340 0.000 0.000 0.254 172 L C 1.618 178.425 176.870 -0.105 0.000 1.220 172 L CA -0.023 54.820 54.840 0.004 0.000 1.023 172 L CB 0.294 42.324 42.059 -0.050 0.000 1.355 172 L HN 0.101 nan 8.230 nan 0.000 0.545 173 Q N -0.290 119.361 119.800 -0.247 0.000 2.170 173 Q HA -0.189 4.151 4.340 0.000 0.000 0.203 173 Q C 2.435 178.273 176.000 -0.271 0.000 0.976 173 Q CA 1.685 57.199 55.803 -0.482 0.000 0.858 173 Q CB -0.179 28.333 28.738 -0.376 0.000 0.907 173 Q HN 0.373 nan 8.270 nan 0.000 0.433 174 S N -0.513 115.045 115.700 -0.237 0.000 2.419 174 S HA -0.113 4.357 4.470 0.000 0.000 0.235 174 S C 1.014 175.302 174.600 -0.520 0.000 1.019 174 S CA 0.838 58.810 58.200 -0.380 0.000 0.982 174 S CB -0.154 62.731 63.200 -0.525 0.000 0.789 174 S HN 0.408 nan 8.310 nan 0.000 0.490 175 F N 1.355 121.151 119.950 -0.257 0.000 2.773 175 F HA 0.294 4.821 4.527 0.000 0.000 0.304 175 F C 0.909 176.648 175.800 -0.102 0.000 1.129 175 F CA 0.171 57.990 58.000 -0.302 0.000 1.378 175 F CB -0.276 38.442 39.000 -0.470 0.000 1.095 175 F HN 0.141 nan 8.300 nan 0.000 0.565 176 D N 0.656 121.137 120.400 0.134 0.000 2.800 176 D HA -0.178 4.462 4.640 0.000 0.000 0.232 176 D C -0.975 175.643 176.300 0.529 0.000 1.137 176 D CA 0.293 54.529 54.000 0.394 0.000 0.718 176 D CB -1.019 40.155 40.800 0.623 0.000 1.084 176 D HN 0.024 nan 8.370 nan 0.000 0.432 177 V N 1.705 121.709 119.914 0.150 0.000 2.409 177 V HA 0.518 4.638 4.120 0.000 0.000 0.291 177 V C -0.295 175.687 176.094 -0.186 0.000 1.020 177 V CA -0.630 61.770 62.300 0.166 0.000 0.848 177 V CB 1.432 33.288 31.823 0.055 0.000 0.990 177 V HN 0.092 nan 8.190 nan 0.000 0.430 178 Y N 2.623 123.002 120.300 0.132 0.000 2.331 178 Y HA 0.704 5.254 4.550 0.000 0.000 0.334 178 Y C 0.551 176.482 175.900 0.053 0.000 0.960 178 Y CA -0.625 57.521 58.100 0.077 0.000 1.130 178 Y CB 1.821 40.322 38.460 0.067 0.000 1.164 178 Y HN 0.732 nan 8.280 nan 0.000 0.458 179 A N 2.781 125.683 122.820 0.137 0.000 2.425 179 A HA 0.438 4.758 4.320 0.000 0.000 0.249 179 A C 0.034 177.663 177.584 0.076 0.000 1.084 179 A CA -0.370 51.717 52.037 0.082 0.000 0.781 179 A CB 0.221 19.245 19.000 0.041 0.000 1.019 179 A HN 0.682 nan 8.150 nan 0.000 0.490 180 E N 3.031 123.252 120.200 0.035 0.000 3.303 180 E HA 0.176 4.527 4.350 0.000 0.000 0.215 180 E C -0.265 176.368 176.600 0.054 0.000 1.181 180 E CA -0.486 55.931 56.400 0.028 0.000 0.998 180 E CB 0.857 30.534 29.700 -0.040 0.000 1.312 180 E HN 0.513 nan 8.360 nan 0.000 0.412 181 L N 1.065 122.316 121.223 0.047 0.000 2.376 181 L HA -0.076 4.264 4.340 0.000 0.000 0.219 181 L C 2.059 178.956 176.870 0.044 0.000 1.133 181 L CA 1.413 56.275 54.840 0.037 0.000 0.816 181 L CB -0.735 41.335 42.059 0.019 0.000 0.933 181 L HN 0.244 nan 8.230 nan 0.000 0.449 182 S N -2.182 113.554 115.700 0.061 0.000 2.593 182 S HA 0.011 4.481 4.470 0.000 0.000 0.217 182 S C 0.694 175.339 174.600 0.075 0.000 0.966 182 S CA -0.500 57.728 58.200 0.047 0.000 0.914 182 S CB -0.676 62.546 63.200 0.037 0.000 0.776 182 S HN 0.148 nan 8.310 nan 0.000 0.523 183 F N 3.528 123.444 119.950 -0.058 0.000 2.504 183 F HA 0.380 4.907 4.527 0.000 0.000 0.369 183 F C -0.085 175.648 175.800 -0.112 0.000 1.082 183 F CA 0.241 58.197 58.000 -0.075 0.000 1.216 183 F CB 0.683 39.633 39.000 -0.084 0.000 1.108 183 F HN -0.050 nan 8.300 nan 0.000 0.554 184 T N 8.335 122.537 114.554 -0.586 0.000 2.821 184 T HA 0.294 4.644 4.350 0.000 0.000 0.307 184 T C -2.559 171.665 174.700 -0.793 0.000 1.034 184 T CA -1.348 60.448 62.100 -0.506 0.000 0.953 184 T CB 0.882 69.568 68.868 -0.305 0.000 0.968 184 T HN 0.311 nan 8.240 nan 0.000 0.462 185 P HA 0.087 nan 4.420 nan 0.000 0.264 185 P C 0.198 177.265 177.300 -0.388 0.000 1.193 185 P CA -0.393 62.193 63.100 -0.856 0.000 0.763 185 P CB 0.393 31.255 31.700 -1.396 0.000 0.810 186 R N 1.202 121.675 120.500 -0.044 0.000 2.594 186 R HA 0.316 4.656 4.340 0.000 0.000 0.272 186 R C 0.062 176.478 176.300 0.192 0.000 1.074 186 R CA -0.209 55.926 56.100 0.058 0.000 1.105 186 R CB -0.430 29.912 30.300 0.069 0.000 1.008 186 R HN 0.440 nan 8.270 nan 0.000 0.472 187 T N -2.394 112.207 114.554 0.080 0.000 3.296 187 T HA 0.071 4.421 4.350 0.000 0.000 0.285 187 T C -0.241 174.490 174.700 0.052 0.000 1.014 187 T CA -0.574 61.580 62.100 0.090 0.000 0.920 187 T CB -0.092 68.799 68.868 0.038 0.000 1.143 187 T HN 0.765 nan 8.240 nan 0.000 0.522 188 D N -0.046 120.376 120.400 0.036 0.000 2.559 188 D HA 0.100 4.740 4.640 0.000 0.000 0.234 188 D C -0.103 176.189 176.300 -0.013 0.000 1.226 188 D CA -0.417 53.587 54.000 0.006 0.000 0.830 188 D CB -0.429 40.368 40.800 -0.006 0.000 1.028 188 D HN 0.139 nan 8.370 nan 0.000 0.492 189 T N 0.325 114.871 114.554 -0.013 0.000 2.908 189 T HA 0.307 4.657 4.350 0.000 0.000 0.301 189 T C 0.247 174.924 174.700 -0.038 0.000 1.019 189 T CA -0.027 62.039 62.100 -0.056 0.000 1.152 189 T CB 1.297 70.124 68.868 -0.069 0.000 0.966 189 T HN 0.023 nan 8.240 nan 0.000 0.540 190 V N 3.710 123.596 119.914 -0.047 0.000 2.888 190 V HA 0.361 4.481 4.120 0.000 0.000 0.309 190 V C 0.095 176.175 176.094 -0.023 0.000 1.114 190 V CA -1.383 60.900 62.300 -0.028 0.000 0.940 190 V CB 2.000 33.810 31.823 -0.021 0.000 1.021 190 V HN 0.911 nan 8.190 nan 0.000 0.426 191 N N 2.730 121.424 118.700 -0.011 0.000 2.701 191 N HA -0.230 4.510 4.740 0.000 0.000 0.250 191 N C 1.157 176.693 175.510 0.044 0.000 1.046 191 N CA 1.832 54.885 53.050 0.006 0.000 0.733 191 N CB -1.013 37.478 38.487 0.006 0.000 0.973 191 N HN 1.767 nan 8.380 nan 0.000 0.541 192 G N -2.523 106.280 108.800 0.006 0.000 2.159 192 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 192 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 192 G C 0.097 174.917 174.900 -0.133 0.000 0.977 192 G CA 0.901 46.006 45.100 0.010 0.000 0.652 192 G HN 0.895 nan 8.290 nan 0.000 0.531 193 T N -1.067 113.393 114.554 -0.156 0.000 2.894 193 T HA 0.879 5.229 4.350 0.000 0.000 0.309 193 T C -0.705 173.861 174.700 -0.225 0.000 1.208 193 T CA 0.770 62.687 62.100 -0.305 0.000 1.016 193 T CB 1.571 70.305 68.868 -0.224 0.000 1.192 193 T HN 1.867 nan 8.240 nan 0.000 0.491 194 A N 4.133 126.790 122.820 -0.271 0.000 2.594 194 A HA 0.929 5.249 4.320 0.000 0.000 0.295 194 A C -3.029 174.458 177.584 -0.161 0.000 1.071 194 A CA -1.518 50.422 52.037 -0.162 0.000 0.685 194 A CB 1.562 20.497 19.000 -0.108 0.000 1.285 194 A HN 0.608 nan 8.150 nan 0.000 0.405 195 P HA 0.288 nan 4.420 nan 0.000 0.277 195 P C 0.902 178.167 177.300 -0.059 0.000 1.276 195 P CA 0.565 63.630 63.100 -0.058 0.000 0.788 195 P CB 0.759 32.440 31.700 -0.030 0.000 1.114 196 A N 0.333 123.129 122.820 -0.040 0.000 1.972 196 A HA -0.167 4.153 4.320 0.000 0.000 0.219 196 A C 1.605 179.172 177.584 -0.030 0.000 1.169 196 A CA 1.425 53.441 52.037 -0.035 0.000 0.635 196 A CB -1.413 17.572 19.000 -0.025 0.000 0.810 196 A HN 0.563 nan 8.150 nan 0.000 0.446 197 N N 1.126 119.812 118.700 -0.024 0.000 3.111 197 N HA 0.075 4.815 4.740 0.000 0.000 0.302 197 N C -0.302 175.200 175.510 -0.013 0.000 1.317 197 N CA 0.781 53.822 53.050 -0.015 0.000 1.151 197 N CB -0.537 37.945 38.487 -0.008 0.000 1.456 197 N HN 0.568 nan 8.380 nan 0.000 0.547 198 T N -3.449 111.092 114.554 -0.021 0.000 2.865 198 T HA 0.561 4.911 4.350 0.000 0.000 0.294 198 T C -0.497 174.203 174.700 0.000 0.000 1.119 198 T CA -0.817 61.275 62.100 -0.013 0.000 1.007 198 T CB 1.483 70.316 68.868 -0.058 0.000 1.225 198 T HN -0.198 nan 8.240 nan 0.000 0.515 199 V N 1.742 121.674 119.914 0.029 0.000 2.357 199 V HA 0.562 4.682 4.120 0.000 0.000 0.284 199 V C -1.131 175.033 176.094 0.117 0.000 1.018 199 V CA -0.662 61.641 62.300 0.004 0.000 0.841 199 V CB 0.966 32.768 31.823 -0.036 0.000 0.991 199 V HN 0.878 nan 8.190 nan 0.000 0.437 200 W N 6.153 127.305 121.300 -0.247 0.000 2.835 200 W HA 0.350 5.010 4.660 0.000 0.000 0.326 200 W C 0.315 176.702 176.519 -0.220 0.000 1.024 200 W CA -0.453 56.747 57.345 -0.241 0.000 1.267 200 W CB 0.854 30.216 29.460 -0.162 0.000 1.267 200 W HN 0.891 nan 8.180 nan 0.000 0.412 201 H N 1.778 120.282 119.070 -0.942 0.000 3.080 201 H HA -0.190 4.367 4.556 0.000 0.000 0.254 201 H C 1.257 176.089 175.328 -0.827 0.000 1.179 201 H CA 2.053 57.579 56.048 -0.869 0.000 1.144 201 H CB -1.580 27.876 29.762 -0.511 0.000 1.261 201 H HN 0.467 nan 8.280 nan 0.000 0.333 202 T N -2.751 111.268 114.554 -0.891 0.000 3.043 202 T HA 0.538 4.888 4.350 0.000 0.000 0.272 202 T C 0.979 175.191 174.700 -0.813 0.000 0.990 202 T CA 0.470 62.191 62.100 -0.632 0.000 0.897 202 T CB 1.824 70.523 68.868 -0.282 0.000 1.111 202 T HN 0.707 nan 8.240 nan 0.000 0.529 203 G N 0.506 108.480 108.800 -1.377 0.000 2.328 203 G HA2 0.552 4.512 3.960 0.000 0.000 0.295 203 G HA3 0.552 4.512 3.960 0.000 0.000 0.295 203 G C -1.144 173.558 174.900 -0.329 0.000 1.413 203 G CA -0.455 44.254 45.100 -0.652 0.000 0.817 203 G HN 0.531 nan 8.290 nan 0.000 0.546 204 A N -0.384 122.502 122.820 0.110 0.000 2.498 204 A HA 0.560 4.880 4.320 0.000 0.000 0.239 204 A C 0.357 178.018 177.584 0.128 0.000 1.068 204 A CA 0.289 52.459 52.037 0.223 0.000 0.766 204 A CB -0.090 19.013 19.000 0.172 0.000 1.003 204 A HN 0.678 nan 8.150 nan 0.000 0.497 205 N N 0.160 118.977 118.700 0.196 0.000 2.372 205 N HA 0.562 5.302 4.740 0.000 0.000 0.291 205 N C -0.387 175.248 175.510 0.208 0.000 1.024 205 N CA -0.222 52.954 53.050 0.210 0.000 0.873 205 N CB 1.889 40.554 38.487 0.297 0.000 1.206 205 N HN 0.862 nan 8.380 nan 0.000 0.486 206 A N 1.817 124.736 122.820 0.166 0.000 2.295 206 A HA 0.565 4.885 4.320 0.000 0.000 0.318 206 A C -0.320 177.316 177.584 0.087 0.000 1.134 206 A CA -0.524 51.584 52.037 0.119 0.000 0.827 206 A CB 0.355 19.395 19.000 0.068 0.000 1.136 206 A HN 0.540 nan 8.150 nan 0.000 0.493 207 L N 1.189 122.405 121.223 -0.011 0.000 2.467 207 L HA 0.395 4.735 4.340 0.000 0.000 0.270 207 L C 1.274 177.852 176.870 -0.488 0.000 1.205 207 L CA 0.744 55.357 54.840 -0.379 0.000 0.828 207 L CB 0.188 42.100 42.059 -0.246 0.000 1.101 207 L HN 0.824 nan 8.230 nan 0.000 0.479 208 A N 1.752 123.986 122.820 -0.976 0.000 2.555 208 A HA 0.109 4.429 4.320 0.000 0.000 0.233 208 A C 1.298 178.761 177.584 -0.200 0.000 1.060 208 A CA 0.321 52.123 52.037 -0.391 0.000 0.759 208 A CB -0.060 18.817 19.000 -0.205 0.000 0.995 208 A HN 0.823 nan 8.150 nan 0.000 0.506 209 S N -0.134 115.519 115.700 -0.078 0.000 2.474 209 S HA 0.057 4.527 4.470 0.000 0.000 0.235 209 S C 0.907 175.498 174.600 -0.015 0.000 0.997 209 S CA 1.470 59.650 58.200 -0.034 0.000 0.949 209 S CB -0.167 63.030 63.200 -0.005 0.000 0.766 209 S HN 0.988 nan 8.310 nan 0.000 0.517 210 T N -0.321 114.229 114.554 -0.006 0.000 2.792 210 T HA 0.601 4.951 4.350 0.000 0.000 0.303 210 T C -1.502 173.227 174.700 0.049 0.000 1.310 210 T CA -0.360 61.753 62.100 0.021 0.000 1.007 210 T CB 1.278 70.161 68.868 0.025 0.000 1.335 210 T HN 0.094 nan 8.240 nan 0.000 0.504 211 A N 0.159 123.019 122.820 0.066 0.000 2.445 211 A HA 0.587 4.907 4.320 0.000 0.000 0.242 211 A C 1.490 179.108 177.584 0.057 0.000 1.075 211 A CA 0.817 52.910 52.037 0.094 0.000 0.777 211 A CB -0.773 18.289 19.000 0.103 0.000 1.013 211 A HN 2.098 nan 8.150 nan 0.000 0.493 212 G N 0.936 109.754 108.800 0.031 0.000 2.238 212 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 212 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 212 G C -0.237 174.658 174.900 -0.008 0.000 0.996 212 G CA 0.242 45.333 45.100 -0.016 0.000 0.632 212 G HN 0.779 nan 8.290 nan 0.000 0.503 213 D N 2.488 122.918 120.400 0.051 0.000 2.193 213 D HA 0.524 5.164 4.640 0.000 0.000 0.244 213 D C -2.049 174.324 176.300 0.121 0.000 1.064 213 D CA -1.201 52.844 54.000 0.075 0.000 0.845 213 D CB 2.217 43.074 40.800 0.095 0.000 1.148 213 D HN 0.191 nan 8.370 nan 0.000 0.464 214 P HA 0.186 nan 4.420 nan 0.000 0.274 214 P C -0.998 176.271 177.300 -0.051 0.000 1.237 214 P CA -0.161 62.849 63.100 -0.151 0.000 0.793 214 P CB 0.523 32.091 31.700 -0.220 0.000 0.977 215 Y N -2.070 117.942 120.300 -0.480 0.000 2.677 215 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 215 Y C -1.811 173.724 175.900 -0.608 0.000 1.196 215 Y CA -1.521 56.388 58.100 -0.318 0.000 1.059 215 Y CB 0.571 39.033 38.460 0.003 0.000 1.315 215 Y HN 0.113 nan 8.280 nan 0.000 0.455 216 F N 1.631 121.674 119.950 0.155 0.000 2.578 216 F HA 0.754 5.281 4.527 0.000 0.000 0.311 216 F C -0.813 175.245 175.800 0.430 0.000 1.094 216 F CA -1.150 56.892 58.000 0.071 0.000 0.923 216 F CB 2.251 41.085 39.000 -0.276 0.000 1.230 216 F HN 0.398 nan 8.300 nan 0.000 0.450 217 I N 2.485 123.447 120.570 0.652 0.000 2.439 217 I HA 0.568 4.738 4.170 0.000 0.000 0.285 217 I C -0.291 176.040 176.117 0.356 0.000 1.021 217 I CA -0.861 60.763 61.300 0.539 0.000 1.091 217 I CB 1.653 39.956 38.000 0.504 0.000 1.242 217 I HN 0.760 nan 8.210 nan 0.000 0.439 218 A N 4.790 127.574 122.820 -0.060 0.000 2.371 218 A HA 0.270 4.590 4.320 0.000 0.000 0.257 218 A C 0.218 177.757 177.584 -0.074 0.000 1.089 218 A CA -0.321 51.311 52.037 -0.676 0.000 0.794 218 A CB 0.257 18.194 19.000 -1.772 0.000 1.029 218 A HN 0.746 nan 8.150 nan 0.000 0.488 219 N N 0.688 119.364 118.700 -0.039 0.000 2.374 219 N HA 0.252 4.992 4.740 0.000 0.000 0.269 219 N C 1.200 176.734 175.510 0.040 0.000 1.310 219 N CA 1.873 54.995 53.050 0.120 0.000 0.877 219 N CB 0.012 38.577 38.487 0.130 0.000 1.096 219 N HN 1.395 nan 8.380 nan 0.000 0.484 220 G N 2.769 111.600 108.800 0.052 0.000 2.195 220 G HA2 -0.270 3.691 3.960 0.000 0.000 0.246 220 G HA3 -0.270 3.691 3.960 0.000 0.000 0.246 220 G C 0.587 175.353 174.900 -0.224 0.000 0.984 220 G CA 0.274 45.291 45.100 -0.138 0.000 0.633 220 G HN 0.641 nan 8.290 nan 0.000 0.525 221 W N 1.189 122.480 121.300 -0.014 0.000 3.177 221 W HA 0.539 5.199 4.660 -0.000 0.000 0.309 221 W C 1.711 178.253 176.519 0.038 0.000 1.224 221 W CA 0.002 57.327 57.345 -0.033 0.000 1.718 221 W CB 0.467 29.853 29.460 -0.124 0.000 1.078 221 W HN 0.492 nan 8.180 nan 0.000 0.618 222 G N 1.501 110.479 108.800 0.296 0.000 2.588 222 G HA2 0.370 4.330 3.960 0.000 0.000 0.281 222 G HA3 0.370 4.330 3.960 0.000 0.000 0.281 222 G C -2.310 172.689 174.900 0.166 0.000 1.236 222 G CA -1.043 44.220 45.100 0.272 0.000 0.969 222 G HN -0.321 nan 8.290 nan 0.000 0.504 223 P HA 0.278 nan 4.420 nan 0.000 0.271 223 P C -0.875 176.420 177.300 -0.008 0.000 1.218 223 P CA 0.069 63.185 63.100 0.027 0.000 0.780 223 P CB 1.161 32.903 31.700 0.070 0.000 0.901 224 K N 1.313 121.590 120.400 -0.205 0.000 2.482 224 K HA 0.574 4.894 4.320 0.000 0.000 0.257 224 K C -1.212 175.135 176.600 -0.422 0.000 0.969 224 K CA -0.575 55.650 56.287 -0.104 0.000 0.842 224 K CB 1.934 34.472 32.500 0.064 0.000 1.359 224 K HN 0.360 nan 8.250 nan 0.000 0.441 225 Y N 0.767 121.154 120.300 0.144 0.000 2.457 225 Y HA 0.401 4.951 4.550 -0.000 0.000 0.343 225 Y C -0.954 174.985 175.900 0.065 0.000 0.994 225 Y CA -1.027 57.147 58.100 0.125 0.000 1.031 225 Y CB 1.598 40.090 38.460 0.054 0.000 1.246 225 Y HN 0.322 nan 8.280 nan 0.000 0.449 226 L N 4.528 125.815 121.223 0.106 0.000 2.275 226 L HA 0.481 4.821 4.340 0.000 0.000 0.288 226 L C -0.629 176.216 176.870 -0.042 0.000 1.046 226 L CA -0.233 54.500 54.840 -0.179 0.000 0.805 226 L CB 0.699 42.319 42.059 -0.732 0.000 1.193 226 L HN 0.689 nan 8.230 nan 0.000 0.426 227 N N 2.650 121.344 118.700 -0.010 0.000 2.408 227 N HA 0.259 4.999 4.740 0.000 0.000 0.280 227 N C -0.641 174.873 175.510 0.006 0.000 1.002 227 N CA -0.203 52.852 53.050 0.010 0.000 0.907 227 N CB 1.690 40.206 38.487 0.050 0.000 1.161 227 N HN 0.680 nan 8.380 nan 0.000 0.488 228 S N 2.531 118.202 115.700 -0.048 0.000 2.602 228 S HA 0.114 4.584 4.470 0.000 0.000 0.240 228 S C 1.223 175.656 174.600 -0.278 0.000 0.992 228 S CA -0.349 57.794 58.200 -0.096 0.000 0.971 228 S CB 0.399 63.605 63.200 0.010 0.000 0.855 228 S HN 0.622 nan 8.310 nan 0.000 0.481 229 Q N 0.199 119.749 119.800 -0.417 0.000 2.245 229 Q HA 0.028 4.368 4.340 0.000 0.000 0.201 229 Q C -0.343 175.169 176.000 -0.813 0.000 0.955 229 Q CA 0.959 56.304 55.803 -0.762 0.000 0.870 229 Q CB 0.030 28.012 28.738 -1.258 0.000 0.945 229 Q HN 0.643 nan 8.270 nan 0.000 0.461 230 Y N -0.283 119.927 120.300 -0.150 0.000 2.517 230 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 230 Y C 0.657 176.416 175.900 -0.235 0.000 0.917 230 Y CA -0.246 57.740 58.100 -0.189 0.000 1.131 230 Y CB 0.673 39.054 38.460 -0.132 0.000 1.175 230 Y HN 0.152 nan 8.280 nan 0.000 0.620 231 G N -0.100 108.550 108.800 -0.250 0.000 2.693 231 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 231 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 231 G C -1.308 173.438 174.900 -0.256 0.000 1.354 231 G CA -0.958 43.969 45.100 -0.289 0.000 0.873 231 G HN 0.143 nan 8.290 nan 0.000 0.562 232 Y N 1.392 121.645 120.300 -0.078 0.000 2.330 232 Y HA 0.658 5.208 4.550 -0.000 0.000 0.336 232 Y C 0.926 176.691 175.900 -0.225 0.000 1.036 232 Y CA -0.337 57.627 58.100 -0.227 0.000 1.125 232 Y CB 1.857 40.043 38.460 -0.456 0.000 1.194 232 Y HN 0.588 nan 8.280 nan 0.000 0.469 233 Q N 3.484 123.323 119.800 0.065 0.000 2.331 233 Q HA 0.619 4.959 4.340 0.000 0.000 0.272 233 Q C -1.425 174.595 176.000 0.032 0.000 1.062 233 Q CA -0.729 55.094 55.803 0.033 0.000 0.806 233 Q CB 3.057 31.821 28.738 0.043 0.000 1.312 233 Q HN 0.607 nan 8.270 nan 0.000 0.431 234 I N 2.201 122.801 120.570 0.050 0.000 2.382 234 I HA 0.351 4.521 4.170 0.000 0.000 0.286 234 I C -0.609 175.532 176.117 0.041 0.000 1.002 234 I CA -0.957 60.391 61.300 0.080 0.000 1.135 234 I CB 1.693 39.805 38.000 0.187 0.000 1.288 234 I HN 0.243 nan 8.210 nan 0.000 0.448 235 V N 5.530 125.481 119.914 0.060 0.000 2.439 235 V HA 0.578 4.698 4.120 0.000 0.000 0.282 235 V C 0.434 176.568 176.094 0.066 0.000 1.039 235 V CA -0.495 61.804 62.300 -0.002 0.000 0.913 235 V CB 1.501 33.306 31.823 -0.028 0.000 0.983 235 V HN 0.821 nan 8.190 nan 0.000 0.460 236 A N 7.275 130.055 122.820 -0.067 0.000 2.399 236 A HA 0.748 5.068 4.320 0.000 0.000 0.327 236 A C -2.707 174.740 177.584 -0.229 0.000 1.367 236 A CA -1.693 50.312 52.037 -0.054 0.000 0.842 236 A CB 0.524 19.489 19.000 -0.058 0.000 1.142 236 A HN 0.629 nan 8.150 nan 0.000 0.495 237 P HA 0.198 nan 4.420 nan 0.000 0.268 237 P C -0.061 177.276 177.300 0.062 0.000 1.205 237 P CA 0.172 63.235 63.100 -0.061 0.000 0.771 237 P CB 0.348 32.093 31.700 0.075 0.000 0.858 238 F N 0.915 120.819 119.950 -0.077 0.000 2.592 238 F HA 0.188 4.715 4.527 0.000 0.000 0.280 238 F C 0.671 176.505 175.800 0.056 0.000 1.083 238 F CA 0.283 58.182 58.000 -0.168 0.000 1.365 238 F CB 0.010 38.527 39.000 -0.806 0.000 1.100 238 F HN -0.020 nan 8.300 nan 0.000 0.633 239 V N 0.945 120.946 119.914 0.144 0.000 2.577 239 V HA 0.504 4.624 4.120 0.000 0.000 0.303 239 V C -0.047 175.981 176.094 -0.111 0.000 1.042 239 V CA -0.619 61.697 62.300 0.028 0.000 0.872 239 V CB 1.702 33.367 31.823 -0.262 0.000 0.998 239 V HN 0.279 nan 8.190 nan 0.000 0.423 240 T N 1.474 115.984 114.554 -0.073 0.000 2.841 240 T HA 0.707 5.057 4.350 0.000 0.000 0.276 240 T C 1.331 175.966 174.700 -0.108 0.000 1.003 240 T CA 0.072 62.115 62.100 -0.096 0.000 0.995 240 T CB 1.906 70.747 68.868 -0.045 0.000 1.260 240 T HN 0.752 nan 8.240 nan 0.000 0.581 241 A N 0.449 123.223 122.820 -0.077 0.000 1.986 241 A HA -0.038 4.282 4.320 0.000 0.000 0.220 241 A C 2.332 179.910 177.584 -0.010 0.000 1.171 241 A CA 2.523 54.533 52.037 -0.045 0.000 0.640 241 A CB -1.938 17.050 19.000 -0.020 0.000 0.811 241 A HN 0.917 nan 8.150 nan 0.000 0.451 242 T N -0.250 114.302 114.554 -0.003 0.000 2.684 242 T HA -0.175 4.175 4.350 0.000 0.000 0.267 242 T C 2.038 176.768 174.700 0.050 0.000 1.036 242 T CA 2.043 64.153 62.100 0.017 0.000 1.148 242 T CB -0.215 68.656 68.868 0.005 0.000 0.863 242 T HN 0.646 nan 8.240 nan 0.000 0.436 243 Q N 0.337 120.179 119.800 0.070 0.000 2.250 243 Q HA 0.404 4.744 4.340 0.000 0.000 0.200 243 Q C 2.429 178.582 176.000 0.256 0.000 0.941 243 Q CA 0.967 56.887 55.803 0.195 0.000 0.872 243 Q CB -0.362 28.571 28.738 0.325 0.000 0.965 243 Q HN 0.495 nan 8.270 nan 0.000 0.480 244 A N -0.073 122.787 122.820 0.065 0.000 1.897 244 A HA -0.156 4.165 4.320 0.000 0.000 0.215 244 A C 0.852 178.528 177.584 0.154 0.000 1.181 244 A CA 0.836 52.900 52.037 0.045 0.000 0.620 244 A CB -0.019 18.787 19.000 -0.323 0.000 0.821 244 A HN 0.255 nan 8.150 nan 0.000 0.443 245 Q N -0.563 119.292 119.800 0.092 0.000 1.932 245 Q HA -0.281 4.059 4.340 0.000 0.000 0.407 245 Q C 0.904 176.966 176.000 0.103 0.000 0.787 245 Q CA 1.891 57.748 55.803 0.090 0.000 0.852 245 Q CB -1.556 27.239 28.738 0.096 0.000 3.472 245 Q HN 0.873 nan 8.270 nan 0.000 0.793 246 D N 0.442 120.907 120.400 0.108 0.000 2.350 246 D HA -0.090 4.550 4.640 0.000 0.000 0.216 246 D C 1.419 177.802 176.300 0.139 0.000 0.968 246 D CA 1.811 55.874 54.000 0.105 0.000 0.894 246 D CB -0.451 40.398 40.800 0.082 0.000 0.909 246 D HN 0.647 nan 8.370 nan 0.000 0.520 247 T N -2.230 112.446 114.554 0.203 0.000 3.035 247 T HA -0.153 4.197 4.350 0.000 0.000 0.268 247 T C 0.944 175.837 174.700 0.323 0.000 1.109 247 T CA 0.453 62.716 62.100 0.272 0.000 1.119 247 T CB -0.595 68.521 68.868 0.413 0.000 0.900 247 T HN 0.143 nan 8.240 nan 0.000 0.503 248 N N 1.354 120.197 118.700 0.239 0.000 2.681 248 N HA -0.178 4.562 4.740 0.000 0.000 0.259 248 N C -0.658 175.006 175.510 0.256 0.000 1.066 248 N CA 0.973 54.132 53.050 0.180 0.000 0.717 248 N CB -2.004 36.572 38.487 0.149 0.000 0.885 248 N HN 0.962 nan 8.380 nan 0.000 0.547 249 Y N -2.467 117.843 120.300 0.017 0.000 2.705 249 Y HA 0.793 5.344 4.550 0.000 0.000 0.332 249 Y C -0.408 175.458 175.900 -0.056 0.000 1.221 249 Y CA -0.432 57.655 58.100 -0.021 0.000 1.059 249 Y CB 0.528 38.966 38.460 -0.037 0.000 1.298 249 Y HN 0.197 nan 8.280 nan 0.000 0.459 250 T N 0.397 114.891 114.554 -0.101 0.000 2.901 250 T HA 0.777 5.128 4.350 0.000 0.000 0.293 250 T C -1.868 172.781 174.700 -0.085 0.000 1.084 250 T CA -0.693 61.282 62.100 -0.208 0.000 1.008 250 T CB 2.074 70.886 68.868 -0.092 0.000 1.170 250 T HN 1.099 nan 8.240 nan 0.000 0.509 251 L N 1.427 122.594 121.223 -0.094 0.000 2.513 251 L HA 0.791 5.131 4.340 0.000 0.000 0.261 251 L C -0.887 175.912 176.870 -0.119 0.000 0.945 251 L CA 0.205 55.016 54.840 -0.047 0.000 0.848 251 L CB 2.007 44.111 42.059 0.076 0.000 1.334 251 L HN 1.334 nan 8.230 nan 0.000 0.407 252 S N 0.686 116.247 115.700 -0.231 0.000 2.636 252 S HA 0.793 5.263 4.470 0.000 0.000 0.268 252 S C -0.705 173.501 174.600 -0.657 0.000 1.159 252 S CA -0.236 57.597 58.200 -0.612 0.000 0.815 252 S CB 1.328 64.330 63.200 -0.331 0.000 1.130 252 S HN 0.918 nan 8.310 nan 0.000 0.471 253 T N -0.664 113.412 114.554 -0.796 0.000 2.929 253 T HA 0.774 5.124 4.350 0.000 0.000 0.284 253 T C -0.344 174.186 174.700 -0.283 0.000 1.014 253 T CA -0.774 61.090 62.100 -0.393 0.000 1.051 253 T CB 0.425 69.154 68.868 -0.231 0.000 1.028 253 T HN 0.652 nan 8.240 nan 0.000 0.485 254 I N 2.024 122.442 120.570 -0.253 0.000 2.418 254 I HA 0.360 4.530 4.170 0.000 0.000 0.287 254 I C -0.081 175.902 176.117 -0.223 0.000 1.008 254 I CA -0.797 60.350 61.300 -0.255 0.000 1.104 254 I CB 2.114 39.880 38.000 -0.390 0.000 1.264 254 I HN 0.655 nan 8.210 nan 0.000 0.438 255 S N 7.233 122.836 115.700 -0.161 0.000 2.565 255 S HA 0.757 5.227 4.470 0.000 0.000 0.290 255 S C -0.415 174.073 174.600 -0.187 0.000 1.150 255 S CA -0.697 57.344 58.200 -0.265 0.000 1.058 255 S CB 1.608 64.722 63.200 -0.143 0.000 1.032 255 S HN 0.461 nan 8.310 nan 0.000 0.510 256 M N 2.162 121.594 119.600 -0.279 0.000 2.386 256 M HA 0.375 4.855 4.480 0.000 0.000 0.293 256 M C -0.013 176.258 176.300 -0.049 0.000 1.120 256 M CA -0.588 54.643 55.300 -0.114 0.000 0.909 256 M CB 2.365 34.925 32.600 -0.066 0.000 1.661 256 M HN 0.723 nan 8.290 nan 0.000 0.452 257 S N 0.519 116.107 115.700 -0.187 0.000 2.661 257 S HA 0.566 5.036 4.470 0.000 0.000 0.265 257 S C 0.329 174.991 174.600 0.103 0.000 1.225 257 S CA -0.497 57.619 58.200 -0.141 0.000 0.986 257 S CB 0.704 63.544 63.200 -0.600 0.000 1.008 257 S HN 0.761 nan 8.310 nan 0.000 0.565 258 T N -0.820 113.896 114.554 0.269 0.000 2.802 258 T HA 0.336 4.686 4.350 0.000 0.000 0.305 258 T C 0.059 174.810 174.700 0.085 0.000 1.053 258 T CA -0.500 61.730 62.100 0.217 0.000 1.058 258 T CB -0.158 68.881 68.868 0.285 0.000 0.988 258 T HN 0.623 nan 8.240 nan 0.000 0.539 259 T N 3.666 118.192 114.554 -0.047 0.000 2.743 259 T HA 0.437 4.787 4.350 0.000 0.000 0.293 259 T C -2.249 172.238 174.700 -0.354 0.000 0.945 259 T CA -0.810 61.155 62.100 -0.224 0.000 1.030 259 T CB 0.692 69.426 68.868 -0.224 0.000 0.912 259 T HN 0.520 nan 8.240 nan 0.000 0.483 260 P HA 0.096 nan 4.420 nan 0.000 0.269 260 P C 0.938 177.987 177.300 -0.418 0.000 1.209 260 P CA -0.266 62.407 63.100 -0.712 0.000 0.776 260 P CB 0.497 31.499 31.700 -1.163 0.000 0.876 261 S N 0.147 115.666 115.700 -0.302 0.000 2.440 261 S HA -0.160 4.310 4.470 0.000 0.000 0.238 261 S C 1.379 175.850 174.600 -0.215 0.000 1.010 261 S CA 1.654 59.724 58.200 -0.217 0.000 0.972 261 S CB -1.501 61.611 63.200 -0.147 0.000 0.774 261 S HN 0.620 nan 8.310 nan 0.000 0.501 262 T N -0.902 113.503 114.554 -0.249 0.000 3.129 262 T HA 0.357 4.708 4.350 0.000 0.000 0.251 262 T C 0.312 174.880 174.700 -0.220 0.000 1.117 262 T CA -0.262 61.712 62.100 -0.210 0.000 1.034 262 T CB -0.247 68.500 68.868 -0.202 0.000 0.968 262 T HN 0.199 nan 8.240 nan 0.000 0.526 263 V N 2.154 121.912 119.914 -0.260 0.000 2.417 263 V HA 0.361 4.481 4.120 0.000 0.000 0.291 263 V C 0.278 176.249 176.094 -0.206 0.000 1.024 263 V CA -0.833 61.326 62.300 -0.235 0.000 0.861 263 V CB 1.465 33.115 31.823 -0.287 0.000 0.985 263 V HN 0.295 nan 8.190 nan 0.000 0.436 264 T N 4.471 118.924 114.554 -0.168 0.000 2.851 264 T HA 0.240 4.590 4.350 0.000 0.000 0.298 264 T C 0.189 174.778 174.700 -0.185 0.000 0.977 264 T CA -0.108 61.888 62.100 -0.172 0.000 1.126 264 T CB 1.000 69.776 68.868 -0.154 0.000 0.916 264 T HN 0.401 nan 8.240 nan 0.000 0.529 265 V N 8.366 128.147 119.914 -0.221 0.000 2.485 265 V HA 0.132 4.252 4.120 0.000 0.000 0.287 265 V C -1.410 174.496 176.094 -0.313 0.000 1.022 265 V CA -1.268 60.882 62.300 -0.250 0.000 1.067 265 V CB -0.031 31.663 31.823 -0.216 0.000 0.967 265 V HN 0.757 nan 8.190 nan 0.000 0.479 266 P HA 0.200 nan 4.420 nan 0.000 0.274 266 P C -0.273 176.607 177.300 -0.700 0.000 1.231 266 P CA -0.225 62.453 63.100 -0.704 0.000 0.790 266 P CB 0.619 31.545 31.700 -1.290 0.000 0.951 267 T N 2.284 116.444 114.554 -0.656 0.000 2.875 267 T HA 0.362 4.712 4.350 0.000 0.000 0.284 267 T C -0.649 173.573 174.700 -0.797 0.000 0.995 267 T CA 0.071 61.850 62.100 -0.534 0.000 1.060 267 T CB 0.328 69.009 68.868 -0.313 0.000 0.967 267 T HN 0.345 nan 8.240 nan 0.000 0.476 268 W N 0.962 121.923 121.300 -0.565 0.000 2.761 268 W HA 0.618 5.278 4.660 -0.000 0.000 0.340 268 W C 0.092 176.321 176.519 -0.484 0.000 1.072 268 W CA -0.730 56.206 57.345 -0.682 0.000 1.215 268 W CB 1.716 30.650 29.460 -0.877 0.000 1.420 268 W HN 0.489 nan 8.180 nan 0.000 0.519 269 S N 2.741 118.269 115.700 -0.287 0.000 2.750 269 S HA 0.615 5.085 4.470 0.000 0.000 0.276 269 S C -1.507 172.978 174.600 -0.191 0.000 1.165 269 S CA -0.582 57.574 58.200 -0.073 0.000 1.047 269 S CB -0.124 63.059 63.200 -0.028 0.000 1.056 269 S HN 0.256 nan 8.310 nan 0.000 0.481 270 F N 4.017 124.120 119.950 0.256 0.000 2.470 270 F HA 0.503 5.030 4.527 -0.000 0.000 0.329 270 F C -1.378 174.509 175.800 0.145 0.000 1.072 270 F CA -1.919 56.204 58.000 0.204 0.000 0.989 270 F CB 1.013 40.150 39.000 0.228 0.000 1.193 270 F HN 0.343 nan 8.300 nan 0.000 0.481 271 P HA -0.026 nan 4.420 nan 0.000 0.215 271 P C 0.242 177.659 177.300 0.196 0.000 1.153 271 P CA 1.058 64.286 63.100 0.213 0.000 0.853 271 P CB 0.137 31.948 31.700 0.185 0.000 0.788 272 G N -1.465 107.465 108.800 0.218 0.000 2.454 272 G HA2 0.581 4.542 3.960 0.000 0.000 0.329 272 G HA3 0.581 4.542 3.960 0.000 0.000 0.329 272 G C -0.803 174.176 174.900 0.132 0.000 1.177 272 G CA -0.286 44.908 45.100 0.158 0.000 0.951 272 G HN 0.230 nan 8.290 nan 0.000 0.485 273 A N -0.860 122.011 122.820 0.085 0.000 2.520 273 A HA 0.480 4.800 4.320 0.000 0.000 0.235 273 A C 0.843 178.465 177.584 0.063 0.000 1.065 273 A CA 0.595 52.619 52.037 -0.021 0.000 0.764 273 A CB -0.631 18.368 19.000 -0.002 0.000 1.002 273 A HN 1.995 nan 8.150 nan 0.000 0.502 274 C N -0.637 118.560 119.300 -0.172 0.000 3.236 274 C HA 1.022 5.482 4.460 0.000 0.000 0.312 274 C C -0.124 174.672 174.990 -0.324 0.000 1.374 274 C CA -0.068 58.812 59.018 -0.229 0.000 1.455 274 C CB 0.972 28.530 27.740 -0.303 0.000 1.834 274 C HN 2.149 nan 8.230 nan 0.000 0.460 275 A N 0.633 123.175 122.820 -0.464 0.000 2.612 275 A HA 0.983 5.303 4.320 0.000 0.000 0.293 275 A C -1.215 176.166 177.584 -0.339 0.000 1.075 275 A CA -0.436 51.390 52.037 -0.352 0.000 0.680 275 A CB 1.172 20.153 19.000 -0.032 0.000 1.279 275 A HN 2.172 nan 8.150 nan 0.000 0.411 276 F N -1.135 118.636 119.950 -0.298 0.000 2.645 276 F HA 0.802 5.329 4.527 0.000 0.000 0.310 276 F C -0.774 174.887 175.800 -0.231 0.000 1.102 276 F CA -0.721 57.128 58.000 -0.253 0.000 0.952 276 F CB 1.826 40.741 39.000 -0.141 0.000 1.326 276 F HN 0.664 nan 8.300 nan 0.000 0.456 277 Q N 2.420 122.219 119.800 -0.001 0.000 2.331 277 Q HA 0.597 4.937 4.340 0.000 0.000 0.267 277 Q C -1.506 174.503 176.000 0.014 0.000 1.006 277 Q CA -0.970 54.767 55.803 -0.110 0.000 0.818 277 Q CB 2.306 30.928 28.738 -0.193 0.000 1.276 277 Q HN 0.808 nan 8.270 nan 0.000 0.450 278 V N 4.656 124.584 119.914 0.024 0.000 2.585 278 V HA -0.061 4.059 4.120 0.000 0.000 0.296 278 V C 0.726 176.796 176.094 -0.041 0.000 1.035 278 V CA 0.309 62.623 62.300 0.024 0.000 1.084 278 V CB 1.237 33.073 31.823 0.022 0.000 0.953 278 V HN 0.890 nan 8.190 nan 0.000 0.483 279 Q N 2.604 122.410 119.800 0.010 0.000 2.387 279 Q HA 0.245 4.585 4.340 0.000 0.000 0.208 279 Q C 0.662 176.713 176.000 0.085 0.000 0.935 279 Q CA 0.620 56.464 55.803 0.068 0.000 0.891 279 Q CB 0.677 29.514 28.738 0.165 0.000 1.007 279 Q HN 0.873 nan 8.270 nan 0.000 0.548 280 E N -1.050 119.207 120.200 0.095 0.000 2.314 280 E HA 0.470 4.820 4.350 0.000 0.000 0.272 280 E C -0.506 176.156 176.600 0.104 0.000 0.884 280 E CA 0.010 56.489 56.400 0.132 0.000 0.753 280 E CB 1.602 31.442 29.700 0.234 0.000 1.213 280 E HN 0.227 nan 8.360 nan 0.000 0.432 281 G N 2.732 111.598 108.800 0.111 0.000 2.512 281 G HA2 -0.160 3.800 3.960 0.000 0.000 0.210 281 G HA3 -0.160 3.800 3.960 0.000 0.000 0.210 281 G C -1.052 173.878 174.900 0.051 0.000 1.295 281 G CA -0.491 44.666 45.100 0.096 0.000 0.934 281 G HN 0.572 nan 8.290 nan 0.000 0.554 282 R N -0.943 119.577 120.500 0.033 0.000 2.531 282 R HA 0.552 4.892 4.340 0.000 0.000 0.293 282 R C -1.188 175.104 176.300 -0.013 0.000 1.124 282 R CA -0.677 55.431 56.100 0.013 0.000 0.945 282 R CB 2.257 32.565 30.300 0.013 0.000 1.195 282 R HN 0.534 nan 8.270 nan 0.000 0.433 283 V N 3.580 123.485 119.914 -0.015 0.000 2.487 283 V HA 0.380 4.500 4.120 0.000 0.000 0.298 283 V C -0.036 176.015 176.094 -0.072 0.000 1.028 283 V CA -0.910 61.366 62.300 -0.040 0.000 0.860 283 V CB 2.218 34.048 31.823 0.011 0.000 0.991 283 V HN 0.409 nan 8.190 nan 0.000 0.427 284 V N 5.330 125.067 119.914 -0.295 0.000 2.439 284 V HA 0.499 4.619 4.120 0.000 0.000 0.282 284 V C -0.079 175.934 176.094 -0.135 0.000 1.039 284 V CA -0.412 61.684 62.300 -0.341 0.000 0.913 284 V CB 1.821 33.143 31.823 -0.836 0.000 0.983 284 V HN 0.603 nan 8.190 nan 0.000 0.460 285 V N 5.201 125.143 119.914 0.048 0.000 2.604 285 V HA 0.530 4.650 4.120 0.000 0.000 0.305 285 V C -0.477 175.720 176.094 0.172 0.000 1.043 285 V CA -0.330 62.095 62.300 0.207 0.000 0.888 285 V CB 1.904 33.875 31.823 0.248 0.000 0.995 285 V HN 0.989 nan 8.190 nan 0.000 0.429 286 Q N 6.007 125.958 119.800 0.252 0.000 2.394 286 Q HA 0.561 4.901 4.340 0.000 0.000 0.261 286 Q C -1.617 174.550 176.000 0.280 0.000 1.023 286 Q CA -0.397 55.541 55.803 0.225 0.000 0.720 286 Q CB 1.387 30.244 28.738 0.198 0.000 1.241 286 Q HN 0.772 nan 8.270 nan 0.000 0.483 287 I N 3.538 124.266 120.570 0.264 0.000 2.378 287 I HA 0.517 4.687 4.170 0.000 0.000 0.291 287 I C 1.028 177.330 176.117 0.309 0.000 0.992 287 I CA -0.274 61.197 61.300 0.285 0.000 1.154 287 I CB 1.557 39.654 38.000 0.162 0.000 1.315 287 I HN 0.923 nan 8.210 nan 0.000 0.448 288 G N 5.691 114.642 108.800 0.252 0.000 2.611 288 G HA2 -0.360 3.600 3.960 0.000 0.000 0.301 288 G HA3 -0.360 3.600 3.960 0.000 0.000 0.301 288 G C 0.309 175.269 174.900 0.101 0.000 1.233 288 G CA 0.759 45.963 45.100 0.173 0.000 0.993 288 G HN 0.857 nan 8.290 nan 0.000 0.553 289 D N -0.182 120.204 120.400 -0.022 0.000 2.342 289 D HA 0.333 4.973 4.640 0.000 0.000 0.221 289 D C 0.457 176.691 176.300 -0.110 0.000 1.101 289 D CA -0.164 53.787 54.000 -0.082 0.000 0.837 289 D CB -0.217 40.500 40.800 -0.139 0.000 0.938 289 D HN 0.483 nan 8.370 nan 0.000 0.508 290 Y N 1.427 121.767 120.300 0.068 0.000 2.314 290 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 290 Y C 1.284 177.222 175.900 0.064 0.000 1.266 290 Y CA -1.097 57.041 58.100 0.064 0.000 1.391 290 Y CB 0.588 39.089 38.460 0.068 0.000 1.306 290 Y HN -0.014 nan 8.280 nan 0.000 0.558 291 A N 1.469 124.437 122.820 0.247 0.000 2.445 291 A HA 0.493 4.813 4.320 0.000 0.000 0.242 291 A C 0.130 177.800 177.584 0.144 0.000 1.075 291 A CA -0.240 51.890 52.037 0.155 0.000 0.777 291 A CB -0.533 18.540 19.000 0.122 0.000 1.013 291 A HN 0.891 nan 8.150 nan 0.000 0.493 292 A N 2.389 125.283 122.820 0.123 0.000 2.546 292 A HA 0.482 4.802 4.320 0.000 0.000 0.243 292 A C 0.550 178.180 177.584 0.076 0.000 1.063 292 A CA 0.755 52.858 52.037 0.111 0.000 0.757 292 A CB -0.398 18.680 19.000 0.129 0.000 0.991 292 A HN 0.887 nan 8.150 nan 0.000 0.503 293 T N 2.486 117.069 114.554 0.049 0.000 2.881 293 T HA 0.381 4.731 4.350 0.000 0.000 0.290 293 T C -0.557 174.141 174.700 -0.003 0.000 1.000 293 T CA -0.454 61.660 62.100 0.024 0.000 0.978 293 T CB 1.372 70.250 68.868 0.015 0.000 0.997 293 T HN 0.754 nan 8.240 nan 0.000 0.443 294 E N 2.754 122.950 120.200 -0.007 0.000 2.174 294 E HA 0.461 4.811 4.350 0.000 0.000 0.282 294 E C -1.135 175.459 176.600 -0.010 0.000 0.992 294 E CA -0.668 55.719 56.400 -0.022 0.000 0.803 294 E CB 0.577 30.268 29.700 -0.014 0.000 1.090 294 E HN 0.285 nan 8.360 nan 0.000 0.396 295 L N 3.408 124.630 121.223 -0.003 0.000 2.322 295 L HA 0.555 4.895 4.340 0.000 0.000 0.279 295 L C 0.615 177.485 176.870 0.001 0.000 1.036 295 L CA -0.033 54.802 54.840 -0.007 0.000 0.807 295 L CB 1.873 43.934 42.059 0.003 0.000 1.226 295 L HN 0.649 nan 8.230 nan 0.000 0.433 296 G N 0.161 108.954 108.800 -0.012 0.000 3.075 296 G HA2 0.519 4.480 3.960 0.000 0.000 0.253 296 G HA3 0.519 4.480 3.960 0.000 0.000 0.253 296 G C -0.939 173.936 174.900 -0.042 0.000 1.353 296 G CA -0.639 44.459 45.100 -0.003 0.000 1.051 296 G HN 0.546 nan 8.290 nan 0.000 0.553 297 S N -0.622 115.060 115.700 -0.030 0.000 2.563 297 S HA 0.361 4.831 4.470 0.000 0.000 0.294 297 S C 1.467 175.867 174.600 -0.333 0.000 1.279 297 S CA 0.659 58.798 58.200 -0.101 0.000 1.069 297 S CB 0.662 63.851 63.200 -0.018 0.000 0.828 297 S HN 2.230 nan 8.310 nan 0.000 0.497 298 G N 2.138 110.621 108.800 -0.527 0.000 2.212 298 G HA2 -0.237 3.723 3.960 0.000 0.000 0.266 298 G HA3 -0.237 3.723 3.960 0.000 0.000 0.266 298 G C -0.303 174.189 174.900 -0.680 0.000 0.978 298 G CA 0.171 44.644 45.100 -1.045 0.000 0.632 298 G HN 0.702 nan 8.290 nan 0.000 0.537 299 D N 0.018 120.191 120.400 -0.378 0.000 2.372 299 D HA 0.510 5.150 4.640 0.000 0.000 0.243 299 D C 0.410 176.498 176.300 -0.353 0.000 1.121 299 D CA 0.113 53.934 54.000 -0.298 0.000 0.898 299 D CB 1.860 42.563 40.800 -0.163 0.000 1.202 299 D HN 0.183 nan 8.370 nan 0.000 0.428 300 V N 0.791 120.473 119.914 -0.386 0.000 2.604 300 V HA 0.669 4.789 4.120 0.000 0.000 0.305 300 V C -0.104 175.695 176.094 -0.493 0.000 1.043 300 V CA -0.859 61.175 62.300 -0.442 0.000 0.888 300 V CB 1.739 33.337 31.823 -0.375 0.000 0.995 300 V HN 0.690 nan 8.190 nan 0.000 0.429 301 A N 4.338 126.682 122.820 -0.793 0.000 2.342 301 A HA 0.892 5.212 4.320 0.000 0.000 0.323 301 A C -1.326 175.828 177.584 -0.716 0.000 1.125 301 A CA -0.418 51.137 52.037 -0.803 0.000 0.785 301 A CB 1.119 19.450 19.000 -1.115 0.000 1.221 301 A HN 0.827 nan 8.150 nan 0.000 0.463 302 F N 2.475 121.920 119.950 -0.841 0.000 2.529 302 F HA 0.747 5.274 4.527 0.000 0.000 0.320 302 F C -1.361 174.124 175.800 -0.526 0.000 1.118 302 F CA -1.055 56.512 58.000 -0.722 0.000 0.915 302 F CB 1.456 39.810 39.000 -1.077 0.000 1.161 302 F HN 0.344 nan 8.300 nan 0.000 0.445 303 I N 7.912 127.676 120.570 -1.343 0.000 2.411 303 I HA 0.411 4.581 4.170 0.000 0.000 0.284 303 I C -2.423 173.094 176.117 -1.000 0.000 1.012 303 I CA -2.270 58.463 61.300 -0.945 0.000 1.119 303 I CB 1.536 38.997 38.000 -0.898 0.000 1.261 303 I HN 0.413 nan 8.210 nan 0.000 0.448 304 P HA 0.130 nan 4.420 nan 0.000 0.269 304 P C 0.376 177.625 177.300 -0.085 0.000 1.215 304 P CA -0.272 62.681 63.100 -0.245 0.000 0.780 304 P CB 0.530 32.258 31.700 0.045 0.000 0.898 305 G N 0.993 109.799 108.800 0.011 0.000 2.391 305 G HA2 0.294 4.254 3.960 0.000 0.000 0.234 305 G HA3 0.294 4.254 3.960 0.000 0.000 0.234 305 G C 1.034 176.004 174.900 0.117 0.000 1.284 305 G CA 0.308 45.472 45.100 0.107 0.000 0.873 305 G HN 0.882 nan 8.290 nan 0.000 0.549 306 G N -0.176 108.714 108.800 0.150 0.000 2.176 306 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 306 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 306 G C 0.252 175.224 174.900 0.121 0.000 0.979 306 G CA 0.366 45.538 45.100 0.121 0.000 0.641 306 G HN 1.324 nan 8.290 nan 0.000 0.530 307 V N 1.338 121.340 119.914 0.147 0.000 2.427 307 V HA 0.425 4.545 4.120 0.000 0.000 0.286 307 V C 0.587 176.834 176.094 0.255 0.000 1.034 307 V CA -0.840 61.556 62.300 0.161 0.000 0.893 307 V CB 1.681 33.580 31.823 0.128 0.000 0.982 307 V HN 0.385 nan 8.190 nan 0.000 0.452 308 E N 4.322 124.646 120.200 0.208 0.000 2.373 308 E HA 0.442 4.792 4.350 0.000 0.000 0.267 308 E C -0.903 175.926 176.600 0.381 0.000 1.032 308 E CA 0.097 56.627 56.400 0.218 0.000 0.889 308 E CB 0.847 30.601 29.700 0.091 0.000 0.984 308 E HN 0.565 nan 8.360 nan 0.000 0.425 309 F N -0.421 119.623 119.950 0.157 0.000 2.686 309 F HA 0.620 5.147 4.527 0.000 0.000 0.311 309 F C -1.249 174.705 175.800 0.256 0.000 1.128 309 F CA -1.271 56.849 58.000 0.201 0.000 0.946 309 F CB 1.277 40.412 39.000 0.226 0.000 1.336 309 F HN 0.071 nan 8.300 nan 0.000 0.457 310 K N 1.343 121.911 120.400 0.280 0.000 2.375 310 K HA 0.582 4.903 4.320 0.000 0.000 0.249 310 K C -1.989 174.836 176.600 0.376 0.000 0.942 310 K CA -0.958 55.421 56.287 0.154 0.000 0.806 310 K CB 2.924 35.478 32.500 0.090 0.000 1.227 310 K HN 0.820 nan 8.250 nan 0.000 0.430 311 Y N -0.364 120.065 120.300 0.214 0.000 2.562 311 Y HA 0.685 5.235 4.550 0.000 0.000 0.345 311 Y C -1.318 174.675 175.900 0.154 0.000 1.045 311 Y CA -1.368 56.828 58.100 0.160 0.000 1.028 311 Y CB 1.078 39.629 38.460 0.152 0.000 1.297 311 Y HN 0.654 nan 8.280 nan 0.000 0.463 312 Y N -0.883 119.430 120.300 0.022 0.000 2.656 312 Y HA 0.710 5.260 4.550 0.000 0.000 0.334 312 Y C -1.304 174.620 175.900 0.040 0.000 1.179 312 Y CA -1.522 56.535 58.100 -0.073 0.000 1.050 312 Y CB 1.264 39.656 38.460 -0.115 0.000 1.308 312 Y HN 0.781 nan 8.280 nan 0.000 0.456 313 S N 0.968 116.778 115.700 0.183 0.000 2.457 313 S HA 0.258 4.728 4.470 0.000 0.000 0.289 313 S C 0.490 175.198 174.600 0.181 0.000 1.163 313 S CA -0.308 57.949 58.200 0.096 0.000 1.078 313 S CB 1.124 64.369 63.200 0.075 0.000 0.987 313 S HN 0.805 nan 8.310 nan 0.000 0.482 314 E N 4.303 124.553 120.200 0.082 0.000 2.122 314 E HA 0.276 4.626 4.350 0.000 0.000 0.190 314 E C 0.782 177.368 176.600 -0.024 0.000 0.977 314 E CA 0.743 57.194 56.400 0.085 0.000 0.820 314 E CB -0.155 29.570 29.700 0.042 0.000 0.770 314 E HN 0.766 nan 8.360 nan 0.000 0.462 315 A N -0.462 122.358 122.820 -0.000 0.000 2.366 315 A HA 0.119 4.439 4.320 0.000 0.000 0.249 315 A C 0.194 177.827 177.584 0.082 0.000 1.084 315 A CA -0.226 51.809 52.037 -0.004 0.000 0.794 315 A CB -0.106 18.949 19.000 0.092 0.000 1.034 315 A HN 0.276 nan 8.150 nan 0.000 0.491 316 Y N -0.327 120.107 120.300 0.224 0.000 2.421 316 Y HA 0.055 4.605 4.550 0.000 0.000 0.292 316 Y C 0.442 176.606 175.900 0.441 0.000 1.136 316 Y CA 1.531 59.807 58.100 0.293 0.000 1.255 316 Y CB -0.201 38.408 38.460 0.249 0.000 0.991 316 Y HN 0.509 nan 8.280 nan 0.000 0.552 317 F N -0.660 119.501 119.950 0.351 0.000 2.588 317 F HA 0.590 5.117 4.527 -0.000 0.000 0.318 317 F C -0.792 175.128 175.800 0.201 0.000 1.155 317 F CA -0.962 57.231 58.000 0.323 0.000 0.967 317 F CB 1.231 40.380 39.000 0.248 0.000 1.236 317 F HN -0.417 nan 8.300 nan 0.000 0.455 318 S N 5.050 120.552 115.700 -0.330 0.000 2.568 318 S HA 0.604 5.074 4.470 0.000 0.000 0.293 318 S C -1.509 172.773 174.600 -0.530 0.000 1.089 318 S CA -0.927 57.122 58.200 -0.252 0.000 0.945 318 S CB 2.122 65.252 63.200 -0.116 0.000 1.077 318 S HN 0.657 nan 8.310 nan 0.000 0.485 319 K N 1.815 122.073 120.400 -0.237 0.000 2.471 319 K HA 0.668 4.988 4.320 0.000 0.000 0.252 319 K C -1.196 175.344 176.600 -0.101 0.000 0.938 319 K CA -0.672 55.506 56.287 -0.182 0.000 0.796 319 K CB 1.350 33.861 32.500 0.019 0.000 1.161 319 K HN 0.538 nan 8.250 nan 0.000 0.425 320 V N 1.676 121.493 119.914 -0.163 0.000 2.864 320 V HA 0.623 4.743 4.120 0.000 0.000 0.314 320 V C -1.087 174.926 176.094 -0.135 0.000 1.073 320 V CA -1.190 61.032 62.300 -0.130 0.000 0.956 320 V CB 1.592 33.267 31.823 -0.246 0.000 1.023 320 V HN 0.729 nan 8.190 nan 0.000 0.435 321 L N 3.968 125.111 121.223 -0.133 0.000 2.276 321 L HA 0.683 5.023 4.340 0.000 0.000 0.286 321 L C -0.850 175.962 176.870 -0.097 0.000 1.061 321 L CA -0.105 54.598 54.840 -0.228 0.000 0.807 321 L CB 0.780 42.589 42.059 -0.416 0.000 1.177 321 L HN 0.803 nan 8.230 nan 0.000 0.429 322 F N 5.823 125.607 119.950 -0.277 0.000 2.507 322 F HA 0.701 5.228 4.527 0.000 0.000 0.325 322 F C -1.283 174.345 175.800 -0.287 0.000 1.116 322 F CA -0.666 57.180 58.000 -0.256 0.000 0.930 322 F CB 1.762 40.568 39.000 -0.323 0.000 1.146 322 F HN 0.342 nan 8.300 nan 0.000 0.447 323 V N 5.098 124.225 119.914 -1.312 0.000 2.789 323 V HA 0.806 4.926 4.120 0.000 0.000 0.311 323 V C -1.473 173.776 176.094 -1.408 0.000 1.073 323 V CA -0.147 61.479 62.300 -1.124 0.000 0.921 323 V CB 2.062 33.291 31.823 -0.989 0.000 1.009 323 V HN 0.934 nan 8.190 nan 0.000 0.426 324 S N 3.968 119.208 115.700 -0.767 0.000 2.548 324 S HA 0.550 5.020 4.470 0.000 0.000 0.276 324 S C -0.706 173.887 174.600 -0.011 0.000 1.129 324 S CA -0.162 57.807 58.200 -0.384 0.000 0.931 324 S CB 1.873 64.955 63.200 -0.196 0.000 1.068 324 S HN 1.289 nan 8.310 nan 0.000 0.480 325 S N 3.124 118.941 115.700 0.196 0.000 2.499 325 S HA 0.689 5.159 4.470 0.000 0.000 0.275 325 S C 0.500 175.189 174.600 0.149 0.000 1.257 325 S CA 0.924 59.267 58.200 0.238 0.000 1.050 325 S CB -0.447 62.909 63.200 0.260 0.000 0.937 325 S HN 2.024 nan 8.310 nan 0.000 0.490 326 G N 2.849 111.736 108.800 0.144 0.000 2.423 326 G HA2 -0.086 3.874 3.960 0.000 0.000 0.684 326 G HA3 -0.086 3.874 3.960 0.000 0.000 0.684 326 G C 0.262 175.206 174.900 0.074 0.000 1.309 326 G CA -0.058 45.107 45.100 0.109 0.000 0.950 326 G HN 1.458 nan 8.290 nan 0.000 0.587 327 S N -1.614 114.125 115.700 0.064 0.000 2.535 327 S HA 0.309 4.779 4.470 0.000 0.000 0.214 327 S C 0.416 175.033 174.600 0.029 0.000 0.980 327 S CA 1.062 59.281 58.200 0.031 0.000 0.907 327 S CB 0.533 63.752 63.200 0.032 0.000 0.790 327 S HN 0.494 nan 8.310 nan 0.000 0.510 328 D N 1.823 122.259 120.400 0.061 0.000 2.891 328 D HA 0.344 4.984 4.640 0.000 0.000 0.332 328 D C 0.712 177.071 176.300 0.098 0.000 1.369 328 D CA -0.105 53.948 54.000 0.088 0.000 0.827 328 D CB 0.609 41.492 40.800 0.138 0.000 1.141 328 D HN 0.432 nan 8.370 nan 0.000 0.464 329 G N 0.324 109.088 108.800 -0.059 0.000 2.570 329 G HA2 0.140 4.100 3.960 0.000 0.000 0.276 329 G HA3 0.140 4.100 3.960 0.000 0.000 0.276 329 G C 1.165 175.769 174.900 -0.492 0.000 1.346 329 G CA -0.458 44.402 45.100 -0.400 0.000 1.034 329 G HN 0.207 nan 8.290 nan 0.000 0.512 330 L N -0.000 120.673 121.223 -0.917 0.000 2.042 330 L HA -0.088 4.252 4.340 0.000 0.000 0.210 330 L C 2.560 179.022 176.870 -0.680 0.000 1.076 330 L CA 2.958 57.278 54.840 -0.866 0.000 0.749 330 L CB -0.683 40.684 42.059 -1.153 0.000 0.893 330 L HN 0.695 nan 8.230 nan 0.000 0.432 331 D N -1.212 118.749 120.400 -0.731 0.000 2.097 331 D HA -0.295 4.345 4.640 0.000 0.000 0.195 331 D C 2.034 178.174 176.300 -0.267 0.000 0.989 331 D CA 1.591 55.294 54.000 -0.495 0.000 0.827 331 D CB -0.696 39.881 40.800 -0.372 0.000 0.966 331 D HN 0.473 nan 8.370 nan 0.000 0.456 332 Q N 0.581 120.269 119.800 -0.187 0.000 2.124 332 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 332 Q C 1.970 177.924 176.000 -0.077 0.000 0.977 332 Q CA 1.461 57.185 55.803 -0.131 0.000 0.850 332 Q CB -0.536 28.154 28.738 -0.080 0.000 0.901 332 Q HN 0.315 nan 8.270 nan 0.000 0.429 333 N N -0.224 118.462 118.700 -0.022 0.000 2.069 333 N HA -0.160 4.580 4.740 0.000 0.000 0.191 333 N C 1.661 177.224 175.510 0.089 0.000 1.031 333 N CA 1.550 54.662 53.050 0.104 0.000 0.852 333 N CB -0.155 38.503 38.487 0.285 0.000 1.018 333 N HN 0.373 nan 8.380 nan 0.000 0.423 334 L N 0.352 121.578 121.223 0.006 0.000 2.093 334 L HA -0.107 4.233 4.340 0.000 0.000 0.208 334 L C 2.516 179.383 176.870 -0.004 0.000 1.085 334 L CA 0.545 55.412 54.840 0.045 0.000 0.755 334 L CB -0.368 41.679 42.059 -0.020 0.000 0.904 334 L HN -0.026 nan 8.230 nan 0.000 0.435 335 V N 0.215 120.070 119.914 -0.098 0.000 2.295 335 V HA -0.273 3.847 4.120 0.000 0.000 0.246 335 V C 2.203 178.214 176.094 -0.137 0.000 1.049 335 V CA 1.923 64.096 62.300 -0.213 0.000 1.024 335 V CB -0.628 30.913 31.823 -0.470 0.000 0.648 335 V HN 0.490 nan 8.190 nan 0.000 0.447 336 N N 0.886 119.533 118.700 -0.088 0.000 2.223 336 N HA -0.094 4.646 4.740 0.000 0.000 0.185 336 N C 1.722 177.237 175.510 0.008 0.000 1.016 336 N CA 1.510 54.539 53.050 -0.036 0.000 0.863 336 N CB -0.543 37.941 38.487 -0.005 0.000 0.983 336 N HN 0.531 nan 8.380 nan 0.000 0.429 337 G N -0.867 107.952 108.800 0.032 0.000 2.985 337 G HA2 0.243 4.203 3.960 0.000 0.000 0.209 337 G HA3 0.243 4.203 3.960 0.000 0.000 0.209 337 G C 0.744 175.656 174.900 0.019 0.000 1.165 337 G CA 0.468 45.587 45.100 0.032 0.000 0.776 337 G HN 0.416 nan 8.290 nan 0.000 0.541 338 G N -0.183 108.641 108.800 0.040 0.000 3.008 338 G HA2 0.638 4.598 3.960 0.000 0.000 0.181 338 G HA3 0.638 4.598 3.960 0.000 0.000 0.181 338 G C -0.658 174.313 174.900 0.118 0.000 1.309 338 G CA -0.475 44.665 45.100 0.066 0.000 1.009 338 G HN 0.411 nan 8.290 nan 0.000 0.584 339 E N -0.737 119.571 120.200 0.180 0.000 2.413 339 E HA 0.385 4.735 4.350 0.000 0.000 0.277 339 E C -1.256 175.516 176.600 0.286 0.000 0.958 339 E CA -0.752 55.776 56.400 0.214 0.000 0.779 339 E CB 1.893 31.685 29.700 0.152 0.000 1.278 339 E HN 0.378 nan 8.360 nan 0.000 0.456 340 E N 1.259 121.591 120.200 0.220 0.000 2.442 340 E HA 0.013 4.363 4.350 0.000 0.000 0.262 340 E C -1.118 175.576 176.600 0.156 0.000 1.004 340 E CA 0.279 56.683 56.400 0.007 0.000 0.928 340 E CB 0.839 30.525 29.700 -0.022 0.000 0.937 340 E HN 0.387 nan 8.360 nan 0.000 0.446 341 W N 1.666 122.837 121.300 -0.215 0.000 3.274 341 W HA 0.187 4.847 4.660 -0.000 0.000 0.327 341 W C -0.817 175.620 176.519 -0.137 0.000 1.172 341 W CA -0.572 56.699 57.345 -0.124 0.000 1.217 341 W CB 1.918 31.334 29.460 -0.073 0.000 1.376 341 W HN 0.364 nan 8.180 nan 0.000 0.507 342 S N 2.785 118.051 115.700 -0.724 0.000 2.575 342 S HA 0.105 4.575 4.470 0.000 0.000 0.237 342 S C -0.050 174.201 174.600 -0.582 0.000 0.975 342 S CA -0.040 57.846 58.200 -0.523 0.000 0.960 342 S CB 0.590 63.550 63.200 -0.400 0.000 0.822 342 S HN 0.319 nan 8.310 nan 0.000 0.472 343 S N 0.720 115.956 115.700 -0.774 0.000 2.570 343 S HA 0.424 4.894 4.470 0.000 0.000 0.286 343 S C 0.891 175.464 174.600 -0.044 0.000 1.099 343 S CA -0.674 57.279 58.200 -0.411 0.000 0.913 343 S CB 1.576 64.516 63.200 -0.434 0.000 1.085 343 S HN 0.149 nan 8.310 nan 0.000 0.480 344 V N 1.115 120.999 119.914 -0.050 0.000 3.461 344 V HA 0.347 4.467 4.120 0.000 0.000 0.267 344 V C 0.641 176.805 176.094 0.117 0.000 1.186 344 V CA 0.465 62.804 62.300 0.066 0.000 1.154 344 V CB -0.310 31.498 31.823 -0.025 0.000 0.802 344 V HN 0.495 nan 8.190 nan 0.000 0.474 345 S N 1.110 116.829 115.700 0.031 0.000 2.565 345 S HA 0.759 5.229 4.470 0.000 0.000 0.290 345 S C -0.367 174.313 174.600 0.133 0.000 1.150 345 S CA -0.532 57.604 58.200 -0.106 0.000 1.058 345 S CB 1.186 64.230 63.200 -0.261 0.000 1.032 345 S HN 0.538 nan 8.310 nan 0.000 0.510 346 F N 0.837 120.861 119.950 0.123 0.000 2.375 346 F HA 0.730 5.257 4.527 -0.000 0.000 0.317 346 F C -2.507 173.145 175.800 -0.247 0.000 1.124 346 F CA -2.988 54.910 58.000 -0.170 0.000 1.050 346 F CB -1.529 37.252 39.000 -0.364 0.000 1.314 346 F HN 0.240 nan 8.300 nan 0.000 0.511 347 P HA 0.189 nan 4.420 nan 0.000 0.269 347 P C -0.032 177.216 177.300 -0.087 0.000 1.215 347 P CA 0.032 63.023 63.100 -0.182 0.000 0.780 347 P CB 0.843 32.364 31.700 -0.298 0.000 0.898 348 A N 1.528 124.306 122.820 -0.070 0.000 2.119 348 A HA -0.007 4.313 4.320 0.000 0.000 0.216 348 A C 0.482 177.978 177.584 -0.147 0.000 1.152 348 A CA 1.090 53.067 52.037 -0.100 0.000 0.708 348 A CB -0.355 18.593 19.000 -0.088 0.000 0.805 348 A HN 0.510 nan 8.150 nan 0.000 0.460 349 D N -2.186 118.162 120.400 -0.086 0.000 2.457 349 D HA 0.363 5.003 4.640 0.000 0.000 0.240 349 D C -0.634 175.691 176.300 0.042 0.000 1.041 349 D CA -0.460 53.489 54.000 -0.085 0.000 0.861 349 D CB 0.867 41.676 40.800 0.015 0.000 1.394 349 D HN 0.381 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.399 121.300 0.165 0.000 2.388 350 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 350 W CA 0.000 57.374 57.345 0.048 0.000 1.226 350 W CB 0.000 29.421 29.460 -0.065 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535