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 1gqg_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 PSXXXXXXXX XXXXXXXSTL 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 0.000 174.729 174.600 0.215 0.000 1.055 3 S CA 0.000 58.291 58.200 0.151 0.000 1.107 3 S CB 0.000 nan 63.200 nan 0.000 0.593 4 S N 0.790 116.586 115.700 0.160 0.000 2.580 4 S HA 0.615 5.085 4.470 0.000 0.000 0.266 4 S C 1.252 175.911 174.600 0.098 0.000 1.354 4 S CA 0.315 58.624 58.200 0.182 0.000 1.008 4 S CB 0.030 63.297 63.200 0.111 0.000 0.898 4 S HN 1.118 nan 8.310 nan 0.000 0.555 5 L N 1.722 122.954 121.223 0.017 0.000 2.046 5 L HA 0.125 4.465 4.340 0.000 0.000 0.208 5 L C 0.595 177.400 176.870 -0.108 0.000 1.077 5 L CA 1.398 56.050 54.840 -0.314 0.000 0.747 5 L CB -0.275 41.605 42.059 -0.297 0.000 0.896 5 L HN 0.714 nan 8.230 nan 0.000 0.432 6 I N 0.738 121.297 120.570 -0.019 0.000 2.371 6 I HA 0.226 4.396 4.170 0.000 0.000 0.290 6 I C -0.291 175.845 176.117 0.032 0.000 1.028 6 I CA -0.538 60.772 61.300 0.018 0.000 1.345 6 I CB 0.966 38.978 38.000 0.021 0.000 1.407 6 I HN -0.049 nan 8.210 nan 0.000 0.501 7 V N 3.052 122.994 119.914 0.047 0.000 2.960 7 V HA 0.517 4.637 4.120 0.000 0.000 0.315 7 V C 0.329 176.457 176.094 0.056 0.000 1.087 7 V CA -0.612 61.699 62.300 0.019 0.000 0.982 7 V CB 2.213 33.989 31.823 -0.077 0.000 1.039 7 V HN 0.647 nan 8.190 nan 0.000 0.437 8 E N 0.468 120.704 120.200 0.059 0.000 2.340 8 E HA 0.225 4.575 4.350 0.000 0.000 0.194 8 E C -0.278 176.404 176.600 0.136 0.000 0.996 8 E CA 0.579 57.052 56.400 0.121 0.000 0.869 8 E CB 0.436 30.214 29.700 0.130 0.000 0.835 8 E HN 0.862 nan 8.360 nan 0.000 0.493 9 D N -0.189 120.246 120.400 0.058 0.000 2.732 9 D HA 0.388 5.028 4.640 0.000 0.000 0.229 9 D C -0.695 175.538 176.300 -0.112 0.000 1.152 9 D CA -0.461 53.561 54.000 0.037 0.000 0.854 9 D CB 2.359 43.197 40.800 0.064 0.000 1.590 9 D HN -0.086 nan 8.370 nan 0.000 0.468 10 A N 2.282 125.009 122.820 -0.154 0.000 2.531 10 A HA 0.356 4.676 4.320 0.000 0.000 0.236 10 A C -2.169 175.143 177.584 -0.454 0.000 1.062 10 A CA -0.464 51.303 52.037 -0.450 0.000 0.760 10 A CB -0.384 18.456 19.000 -0.266 0.000 0.995 10 A HN 0.260 nan 8.150 nan 0.000 0.501 11 P HA 0.092 nan 4.420 nan 0.000 0.271 11 P C -0.129 176.978 177.300 -0.321 0.000 1.233 11 P CA 0.059 62.881 63.100 -0.463 0.000 0.789 11 P CB 0.445 31.761 31.700 -0.640 0.000 0.951 12 D N -0.816 119.498 120.400 -0.143 0.000 2.325 12 D HA -0.012 4.628 4.640 0.000 0.000 0.225 12 D C 0.349 176.676 176.300 0.045 0.000 1.096 12 D CA 0.348 54.327 54.000 -0.034 0.000 0.844 12 D CB -0.489 40.334 40.800 0.039 0.000 0.925 12 D HN 0.528 nan 8.370 nan 0.000 0.513 13 H N -2.801 116.208 119.070 -0.101 0.000 2.981 13 H HA 0.405 4.961 4.556 0.000 0.000 0.327 13 H C -1.351 173.944 175.328 -0.055 0.000 1.342 13 H CA -1.051 54.961 56.048 -0.060 0.000 1.123 13 H CB 0.511 30.265 29.762 -0.014 0.000 1.851 13 H HN -0.229 nan 8.280 nan 0.000 0.531 14 V N 2.494 122.414 119.914 0.010 0.000 2.470 14 V HA 0.322 4.442 4.120 0.000 0.000 0.276 14 V C 0.406 176.570 176.094 0.117 0.000 1.040 14 V CA 0.280 62.604 62.300 0.041 0.000 1.008 14 V CB -0.119 31.781 31.823 0.128 0.000 0.990 14 V HN 0.864 nan 8.190 nan 0.000 0.477 15 R N 4.229 124.824 120.500 0.160 0.000 2.709 15 R HA 0.536 4.876 4.340 0.000 0.000 0.270 15 R C -3.386 173.115 176.300 0.334 0.000 1.038 15 R CA -1.887 54.342 56.100 0.215 0.000 0.872 15 R CB 1.055 31.422 30.300 0.112 0.000 1.259 15 R HN 0.295 nan 8.270 nan 0.000 0.473 16 P HA 0.115 nan 4.420 nan 0.000 0.268 16 P C -1.537 175.797 177.300 0.056 0.000 1.205 16 P CA 0.103 63.258 63.100 0.091 0.000 0.771 16 P CB 0.104 31.832 31.700 0.047 0.000 0.858 17 Y N -0.342 119.899 120.300 -0.097 0.000 2.677 17 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 17 Y C -1.958 173.853 175.900 -0.149 0.000 1.196 17 Y CA -1.425 56.569 58.100 -0.177 0.000 1.059 17 Y CB 0.549 38.934 38.460 -0.126 0.000 1.315 17 Y HN 0.088 nan 8.280 nan 0.000 0.455 18 V N 3.444 123.361 119.914 0.005 0.000 2.656 18 V HA 0.572 4.692 4.120 0.000 0.000 0.307 18 V C -0.949 175.204 176.094 0.098 0.000 1.051 18 V CA -0.791 61.464 62.300 -0.074 0.000 0.893 18 V CB 1.914 33.672 31.823 -0.109 0.000 0.999 18 V HN 0.816 nan 8.190 nan 0.000 0.426 19 I N 4.663 125.274 120.570 0.068 0.000 2.478 19 I HA 0.571 4.741 4.170 0.000 0.000 0.287 19 I C -0.086 176.038 176.117 0.011 0.000 1.042 19 I CA -0.618 60.759 61.300 0.129 0.000 1.067 19 I CB 1.200 39.380 38.000 0.299 0.000 1.233 19 I HN 0.528 nan 8.210 nan 0.000 0.431 20 R N 5.246 125.771 120.500 0.042 0.000 2.641 20 R HA 0.158 4.498 4.340 0.000 0.000 0.269 20 R C -0.065 176.257 176.300 0.036 0.000 1.074 20 R CA -0.312 55.795 56.100 0.011 0.000 1.133 20 R CB 0.232 30.554 30.300 0.036 0.000 1.029 20 R HN 0.708 nan 8.270 nan 0.000 0.488 21 H N 1.845 120.802 119.070 -0.188 0.000 3.094 21 H HA -0.159 4.397 4.556 0.000 0.000 0.320 21 H C -0.002 175.290 175.328 -0.061 0.000 1.000 21 H CA 0.525 56.381 56.048 -0.320 0.000 1.413 21 H CB 0.194 29.704 29.762 -0.420 0.000 1.405 21 H HN 0.504 nan 8.280 nan 0.000 0.586 22 Y N 0.392 120.814 120.300 0.203 0.000 4.668 22 Y HA -0.311 4.239 4.550 0.000 0.000 0.234 22 Y C 0.934 176.992 175.900 0.263 0.000 1.056 22 Y CA 0.563 58.735 58.100 0.119 0.000 2.025 22 Y CB -2.335 36.088 38.460 -0.062 0.000 1.613 22 Y HN 0.400 nan 8.280 nan 0.000 0.653 23 S N -0.063 115.889 115.700 0.421 0.000 2.580 23 S HA -0.038 4.433 4.470 0.000 0.000 0.266 23 S C 1.593 176.407 174.600 0.356 0.000 1.354 23 S CA 0.039 58.480 58.200 0.402 0.000 1.008 23 S CB 0.486 63.874 63.200 0.315 0.000 0.898 23 S HN 0.628 nan 8.310 nan 0.000 0.555 24 H N 1.855 121.064 119.070 0.232 0.000 2.289 24 H HA -0.193 4.363 4.556 0.000 0.000 0.296 24 H C 1.295 176.650 175.328 0.044 0.000 1.091 24 H CA 1.613 57.706 56.048 0.075 0.000 1.274 24 H CB -0.495 29.286 29.762 0.032 0.000 1.364 24 H HN 0.871 nan 8.280 nan 0.000 0.490 25 A N 0.780 123.615 122.820 0.025 0.000 2.560 25 A HA -0.270 4.050 4.320 0.000 0.000 0.299 25 A C 0.722 178.262 177.584 -0.073 0.000 1.484 25 A CA 1.385 53.392 52.037 -0.049 0.000 0.749 25 A CB -2.206 16.666 19.000 -0.214 0.000 1.072 25 A HN 0.819 nan 8.150 nan 0.000 0.426 26 R N -3.488 116.950 120.500 -0.103 0.000 3.322 26 R HA -0.196 4.144 4.340 0.000 0.000 0.253 26 R C 0.602 176.884 176.300 -0.030 0.000 0.987 26 R CA 0.678 56.757 56.100 -0.036 0.000 0.666 26 R CB -2.311 28.067 30.300 0.130 0.000 1.072 26 R HN 2.082 nan 8.270 nan 0.000 0.447 27 A N 0.587 123.081 122.820 -0.543 0.000 2.531 27 A HA 0.399 4.719 4.320 0.000 0.000 0.236 27 A C 0.810 178.408 177.584 0.023 0.000 1.062 27 A CA 0.299 52.186 52.037 -0.250 0.000 0.760 27 A CB 0.474 19.274 19.000 -0.333 0.000 0.995 27 A HN 0.496 nan 8.150 nan 0.000 0.501 28 V N -0.265 119.738 119.914 0.148 0.000 3.130 28 V HA 0.936 5.056 4.120 0.000 0.000 0.310 28 V C -0.171 176.039 176.094 0.193 0.000 1.158 28 V CA -0.119 62.296 62.300 0.191 0.000 1.029 28 V CB 1.661 33.652 31.823 0.280 0.000 1.057 28 V HN 1.316 nan 8.190 nan 0.000 0.436 29 T N -0.537 114.116 114.554 0.165 0.000 2.885 29 T HA 0.813 5.163 4.350 0.000 0.000 0.285 29 T C -0.752 174.060 174.700 0.187 0.000 1.019 29 T CA -0.740 61.469 62.100 0.181 0.000 1.010 29 T CB 1.608 70.543 68.868 0.111 0.000 1.022 29 T HN 1.051 nan 8.240 nan 0.000 0.466 30 V N 3.676 123.742 119.914 0.253 0.000 2.380 30 V HA 0.354 4.474 4.120 0.000 0.000 0.286 30 V C 0.098 176.285 176.094 0.154 0.000 1.015 30 V CA -0.397 62.017 62.300 0.190 0.000 0.834 30 V CB 0.330 32.300 31.823 0.246 0.000 1.009 30 V HN 1.146 nan 8.190 nan 0.000 0.428 31 D N 3.049 123.500 120.400 0.084 0.000 3.771 31 D HA -0.282 4.358 4.640 0.000 0.000 0.145 31 D C 1.666 177.999 176.300 0.056 0.000 0.892 31 D CA 2.363 56.397 54.000 0.056 0.000 1.080 31 D CB -0.647 40.180 40.800 0.045 0.000 0.498 31 D HN 0.780 nan 8.370 nan 0.000 0.499 32 T N -1.391 113.182 114.554 0.033 0.000 3.100 32 T HA 0.080 4.430 4.350 0.000 0.000 0.253 32 T C 0.889 175.562 174.700 -0.045 0.000 1.118 32 T CA 0.522 62.620 62.100 -0.004 0.000 1.058 32 T CB 0.040 68.879 68.868 -0.048 0.000 0.953 32 T HN 0.307 nan 8.240 nan 0.000 0.515 33 Q N 0.890 120.696 119.800 0.009 0.000 2.261 33 Q HA 0.615 4.955 4.340 0.000 0.000 0.252 33 Q C -1.018 174.969 176.000 -0.023 0.000 0.915 33 Q CA -0.447 55.320 55.803 -0.060 0.000 0.915 33 Q CB 1.883 30.625 28.738 0.008 0.000 1.204 33 Q HN 0.367 nan 8.270 nan 0.000 0.421 34 L N 3.060 124.199 121.223 -0.141 0.000 2.325 34 L HA 0.449 4.789 4.340 0.000 0.000 0.281 34 L C -1.637 175.055 176.870 -0.297 0.000 1.004 34 L CA -0.749 54.048 54.840 -0.071 0.000 0.823 34 L CB 0.717 42.783 42.059 0.013 0.000 1.236 34 L HN 0.617 nan 8.230 nan 0.000 0.415 35 Y N 4.271 124.437 120.300 -0.222 0.000 2.341 35 Y HA 0.572 5.122 4.550 0.000 0.000 0.337 35 Y C -0.046 175.372 175.900 -0.804 0.000 1.014 35 Y CA -0.580 57.207 58.100 -0.522 0.000 1.111 35 Y CB 1.541 39.674 38.460 -0.545 0.000 1.194 35 Y HN 0.429 nan 8.280 nan 0.000 0.462 36 R N 2.743 122.712 120.500 -0.885 0.000 2.670 36 R HA 0.514 4.854 4.340 0.000 0.000 0.289 36 R C -1.821 173.708 176.300 -1.285 0.000 0.965 36 R CA -0.907 54.592 56.100 -1.001 0.000 0.899 36 R CB 1.542 31.354 30.300 -0.814 0.000 1.173 36 R HN 0.488 nan 8.270 nan 0.000 0.456 37 F N 2.899 122.627 119.950 -0.370 0.000 2.310 37 F HA 0.295 4.822 4.527 0.000 0.000 0.365 37 F C 0.350 176.046 175.800 -0.173 0.000 1.080 37 F CA -0.674 57.192 58.000 -0.222 0.000 1.187 37 F CB 0.363 39.330 39.000 -0.056 0.000 1.465 37 F HN 0.562 nan 8.300 nan 0.000 0.496 38 Y N 0.614 120.976 120.300 0.103 0.000 2.263 38 Y HA 0.080 4.630 4.550 0.000 0.000 0.292 38 Y C 0.935 176.930 175.900 0.157 0.000 1.130 38 Y CA 0.294 58.458 58.100 0.107 0.000 1.179 38 Y CB -0.077 38.413 38.460 0.050 0.000 0.998 38 Y HN 0.091 nan 8.280 nan 0.000 0.532 39 V N 0.768 120.841 119.914 0.265 0.000 2.531 39 V HA 0.419 4.539 4.120 0.000 0.000 0.301 39 V C -0.030 176.099 176.094 0.057 0.000 1.034 39 V CA -0.785 61.601 62.300 0.144 0.000 0.865 39 V CB 1.638 33.571 31.823 0.184 0.000 0.995 39 V HN 0.219 nan 8.190 nan 0.000 0.424 40 T N 1.049 115.552 114.554 -0.086 0.000 2.905 40 T HA 0.603 4.953 4.350 0.000 0.000 0.283 40 T C 1.332 175.871 174.700 -0.267 0.000 1.031 40 T CA 0.099 62.132 62.100 -0.112 0.000 1.002 40 T CB 1.710 70.524 68.868 -0.090 0.000 1.200 40 T HN 0.705 nan 8.240 nan 0.000 0.560 41 G N 0.815 109.464 108.800 -0.251 0.000 2.511 41 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 41 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 41 G C -0.948 173.297 174.900 -1.091 0.000 1.218 41 G CA 0.864 45.632 45.100 -0.554 0.000 0.788 41 G HN 0.636 nan 8.290 nan 0.000 0.560 42 P HA -0.116 nan 4.420 nan 0.000 0.215 42 P C 2.390 179.431 177.300 -0.432 0.000 1.153 42 P CA 2.287 65.090 63.100 -0.495 0.000 0.853 42 P CB -0.167 31.431 31.700 -0.171 0.000 0.788 43 S N -1.196 114.245 115.700 -0.431 0.000 2.453 43 S HA -0.062 4.408 4.470 0.000 0.000 0.231 43 S C 1.772 175.963 174.600 -0.681 0.000 1.005 43 S CA 1.246 59.151 58.200 -0.491 0.000 0.949 43 S CB -1.186 61.726 63.200 -0.479 0.000 0.774 43 S HN 0.213 nan 8.310 nan 0.000 0.510 44 S N -0.289 115.007 115.700 -0.673 0.000 2.554 44 S HA 0.502 4.972 4.470 0.000 0.000 0.226 44 S C 1.298 175.697 174.600 -0.334 0.000 0.980 44 S CA 0.284 58.112 58.200 -0.620 0.000 0.939 44 S CB -0.341 62.357 63.200 -0.836 0.000 0.832 44 S HN 1.455 nan 8.310 nan 0.000 0.486 45 G N 1.080 109.664 108.800 -0.359 0.000 2.249 45 G HA2 -0.330 3.630 3.960 0.000 0.000 0.273 45 G HA3 -0.330 3.630 3.960 0.000 0.000 0.273 45 G C 0.254 175.109 174.900 -0.075 0.000 1.036 45 G CA 0.137 45.134 45.100 -0.170 0.000 0.824 45 G HN 0.864 nan 8.290 nan 0.000 0.504 46 Y N -4.523 115.716 120.300 -0.102 0.000 4.668 46 Y HA -0.297 4.253 4.550 0.000 0.000 0.234 46 Y C 2.244 178.090 175.900 -0.091 0.000 1.056 46 Y CA 1.300 59.355 58.100 -0.074 0.000 2.025 46 Y CB -1.871 36.576 38.460 -0.023 0.000 1.613 46 Y HN 1.071 nan 8.280 nan 0.000 0.653 47 A N -0.014 122.704 122.820 -0.169 0.000 1.873 47 A HA 0.309 4.629 4.320 0.000 0.000 0.215 47 A C 0.529 178.067 177.584 -0.077 0.000 1.186 47 A CA 2.109 54.045 52.037 -0.168 0.000 0.616 47 A CB -0.199 18.587 19.000 -0.358 0.000 0.823 47 A HN 0.774 nan 8.150 nan 0.000 0.442 48 F N -5.080 114.859 119.950 -0.019 0.000 2.807 48 F HA 0.600 5.127 4.527 0.000 0.000 0.316 48 F C -0.926 174.852 175.800 -0.038 0.000 1.162 48 F CA -1.052 56.912 58.000 -0.060 0.000 0.910 48 F CB 0.659 39.579 39.000 -0.133 0.000 1.314 48 F HN -0.276 nan 8.300 nan 0.000 0.454 49 T N 2.477 117.189 114.554 0.264 0.000 2.807 49 T HA 0.645 4.995 4.350 0.000 0.000 0.279 49 T C -1.396 173.429 174.700 0.209 0.000 0.993 49 T CA -0.446 61.773 62.100 0.199 0.000 0.970 49 T CB 1.507 70.479 68.868 0.173 0.000 0.950 49 T HN 0.804 nan 8.240 nan 0.000 0.441 50 L N 5.844 127.194 121.223 0.212 0.000 2.342 50 L HA 0.692 5.032 4.340 0.000 0.000 0.276 50 L C -0.656 176.312 176.870 0.164 0.000 0.997 50 L CA -0.702 54.230 54.840 0.154 0.000 0.838 50 L CB 0.639 42.785 42.059 0.145 0.000 1.224 50 L HN 0.714 nan 8.230 nan 0.000 0.416 51 M N 3.255 122.903 119.600 0.080 0.000 2.644 51 M HA 0.850 5.330 4.480 0.000 0.000 0.304 51 M C -0.451 175.808 176.300 -0.067 0.000 1.215 51 M CA -0.690 54.576 55.300 -0.058 0.000 0.871 51 M CB 2.026 34.557 32.600 -0.114 0.000 1.740 51 M HN 0.470 nan 8.290 nan 0.000 0.464 52 G N 0.584 109.261 108.800 -0.205 0.000 2.530 52 G HA2 0.666 4.626 3.960 0.000 0.000 0.316 52 G HA3 0.666 4.626 3.960 0.000 0.000 0.316 52 G C -1.411 173.317 174.900 -0.287 0.000 1.298 52 G CA -0.502 44.552 45.100 -0.077 0.000 0.948 52 G HN 0.702 nan 8.290 nan 0.000 0.486 53 T N 1.922 116.294 114.554 -0.303 0.000 2.786 53 T HA 0.425 4.775 4.350 0.000 0.000 0.283 53 T C -0.320 174.221 174.700 -0.265 0.000 0.992 53 T CA -0.513 61.269 62.100 -0.530 0.000 0.954 53 T CB 1.111 69.527 68.868 -0.752 0.000 0.934 53 T HN 0.478 nan 8.240 nan 0.000 0.440 54 N N 1.443 120.033 118.700 -0.183 0.000 2.362 54 N HA 0.793 5.533 4.740 0.000 0.000 0.298 54 N C -0.969 174.468 175.510 -0.122 0.000 1.048 54 N CA -0.539 52.524 53.050 0.021 0.000 0.858 54 N CB 1.769 40.394 38.487 0.230 0.000 1.218 54 N HN 0.845 nan 8.380 nan 0.000 0.488 55 A N 1.814 124.492 122.820 -0.235 0.000 2.605 55 A HA 0.672 4.992 4.320 0.000 0.000 0.294 55 A C -2.969 174.230 177.584 -0.643 0.000 1.062 55 A CA -1.111 50.587 52.037 -0.567 0.000 0.682 55 A CB 1.477 20.334 19.000 -0.239 0.000 1.278 55 A HN 0.448 nan 8.150 nan 0.000 0.410 56 P HA 0.169 nan 4.420 nan 0.000 0.279 56 P C -0.505 176.771 177.300 -0.041 0.000 1.276 56 P CA -0.276 62.649 63.100 -0.292 0.000 0.801 56 P CB 0.432 32.005 31.700 -0.211 0.000 1.127 57 H N 0.310 119.387 119.070 0.012 0.000 3.038 57 H HA 0.076 4.632 4.556 0.000 0.000 0.338 57 H C -0.757 174.593 175.328 0.035 0.000 1.041 57 H CA 0.970 57.047 56.048 0.048 0.000 1.394 57 H CB 0.315 30.113 29.762 0.061 0.000 1.357 57 H HN 0.278 nan 8.280 nan 0.000 0.600 58 S N 2.759 118.037 115.700 -0.704 0.000 2.536 58 S HA 0.151 4.621 4.470 0.000 0.000 0.287 58 S C 0.064 174.305 174.600 -0.599 0.000 1.101 58 S CA -0.857 57.056 58.200 -0.479 0.000 0.950 58 S CB 1.349 64.438 63.200 -0.186 0.000 1.056 58 S HN 0.726 nan 8.310 nan 0.000 0.481 59 D N 2.084 122.344 120.400 -0.233 0.000 2.349 59 D HA 0.313 4.953 4.640 0.000 0.000 0.215 59 D C 0.512 176.785 176.300 -0.044 0.000 1.016 59 D CA 0.498 54.467 54.000 -0.052 0.000 0.870 59 D CB 0.487 41.327 40.800 0.066 0.000 0.917 59 D HN 0.562 nan 8.370 nan 0.000 0.524 60 A N 0.008 122.782 122.820 -0.076 0.000 2.350 60 A HA 0.586 4.907 4.320 0.000 0.000 0.318 60 A C -0.079 177.448 177.584 -0.095 0.000 1.132 60 A CA -0.633 51.361 52.037 -0.072 0.000 0.811 60 A CB 1.008 19.968 19.000 -0.067 0.000 1.313 60 A HN 0.059 nan 8.150 nan 0.000 0.454 61 L N 0.840 121.985 121.223 -0.129 0.000 2.506 61 L HA 0.110 4.450 4.340 0.000 0.000 0.281 61 L C 1.718 178.430 176.870 -0.262 0.000 1.228 61 L CA 0.464 55.186 54.840 -0.197 0.000 0.850 61 L CB 0.388 42.303 42.059 -0.240 0.000 1.110 61 L HN 0.982 nan 8.230 nan 0.000 0.496 62 G N 1.887 110.372 108.800 -0.525 0.000 2.712 62 G HA2 0.189 4.149 3.960 0.000 0.000 0.212 62 G HA3 0.189 4.149 3.960 0.000 0.000 0.212 62 G C 0.099 174.698 174.900 -0.502 0.000 1.142 62 G CA 0.342 45.048 45.100 -0.656 0.000 0.789 62 G HN 0.365 nan 8.290 nan 0.000 0.535 63 V N -0.332 119.311 119.914 -0.452 0.000 3.167 63 V HA 0.416 4.536 4.120 0.000 0.000 0.293 63 V C -1.069 174.967 176.094 -0.098 0.000 1.379 63 V CA -1.125 61.088 62.300 -0.145 0.000 1.019 63 V CB 1.998 33.867 31.823 0.076 0.000 1.115 63 V HN 0.078 nan 8.190 nan 0.000 0.442 64 L N 5.155 126.351 121.223 -0.045 0.000 2.452 64 L HA 0.378 4.718 4.340 0.000 0.000 0.267 64 L C -2.117 174.782 176.870 0.048 0.000 1.188 64 L CA -1.456 53.366 54.840 -0.031 0.000 0.821 64 L CB 0.885 42.923 42.059 -0.034 0.000 1.102 64 L HN 0.503 nan 8.230 nan 0.000 0.470 65 P HA 0.019 nan 4.420 nan 0.000 0.264 65 P C -1.112 176.124 177.300 -0.107 0.000 1.183 65 P CA 0.553 63.560 63.100 -0.154 0.000 0.763 65 P CB 0.340 31.974 31.700 -0.110 0.000 0.807 66 H N 1.378 120.213 119.070 -0.393 0.000 2.948 66 H HA 0.580 5.136 4.556 0.000 0.000 0.315 66 H C -1.462 173.636 175.328 -0.384 0.000 1.360 66 H CA -0.893 54.967 56.048 -0.313 0.000 1.125 66 H CB 0.651 30.259 29.762 -0.257 0.000 1.844 66 H HN 0.180 nan 8.280 nan 0.000 0.529 67 I N 1.127 121.621 120.570 -0.127 0.000 2.785 67 I HA 0.253 4.423 4.170 0.000 0.000 0.302 67 I C -0.701 175.426 176.117 0.016 0.000 1.069 67 I CA -0.836 60.416 61.300 -0.080 0.000 1.045 67 I CB 2.245 40.250 38.000 0.008 0.000 1.236 67 I HN 0.485 nan 8.210 nan 0.000 0.429 68 H N 5.101 124.403 119.070 0.385 0.000 2.505 68 H HA 0.307 4.863 4.556 0.000 0.000 0.338 68 H C -0.449 175.023 175.328 0.240 0.000 1.057 68 H CA -0.480 55.803 56.048 0.391 0.000 1.202 68 H CB 2.051 31.996 29.762 0.304 0.000 1.466 68 H HN 0.578 nan 8.280 nan 0.000 0.499 69 Q N 1.242 121.249 119.800 0.345 0.000 2.398 69 Q HA 0.048 4.389 4.340 0.000 0.000 0.204 69 Q C 0.523 176.589 176.000 0.110 0.000 0.932 69 Q CA 0.775 56.649 55.803 0.119 0.000 0.916 69 Q CB 0.605 29.320 28.738 -0.039 0.000 1.024 69 Q HN 0.447 nan 8.270 nan 0.000 0.504 70 K N -0.713 119.783 120.400 0.160 0.000 2.477 70 K HA 0.182 4.502 4.320 0.000 0.000 0.208 70 K C -0.655 175.790 176.600 -0.258 0.000 1.117 70 K CA -0.006 56.261 56.287 -0.033 0.000 1.039 70 K CB 0.926 33.383 32.500 -0.071 0.000 0.937 70 K HN 0.084 nan 8.250 nan 0.000 0.570 71 H N -0.958 118.143 119.070 0.051 0.000 2.622 71 H HA 0.275 4.831 4.556 0.000 0.000 0.363 71 H C -1.693 173.640 175.328 0.010 0.000 1.151 71 H CA -0.724 55.283 56.048 -0.068 0.000 1.184 71 H CB 1.340 30.839 29.762 -0.438 0.000 1.643 71 H HN -0.097 nan 8.280 nan 0.000 0.531 72 Y N 1.839 122.138 120.300 -0.000 0.000 2.334 72 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 72 Y C -0.808 175.060 175.900 -0.055 0.000 0.960 72 Y CA -1.284 56.830 58.100 0.023 0.000 1.164 72 Y CB 0.687 39.219 38.460 0.121 0.000 1.155 72 Y HN 0.641 nan 8.280 nan 0.000 0.478 73 E N 3.814 124.176 120.200 0.270 0.000 2.214 73 E HA 0.428 4.778 4.350 0.000 0.000 0.274 73 E C -1.014 175.700 176.600 0.191 0.000 0.977 73 E CA -0.695 55.752 56.400 0.077 0.000 0.827 73 E CB 0.856 30.517 29.700 -0.066 0.000 1.130 73 E HN 0.472 nan 8.360 nan 0.000 0.394 74 N N 2.030 120.755 118.700 0.042 0.000 2.399 74 N HA 0.328 5.068 4.740 0.000 0.000 0.284 74 N C -1.292 174.245 175.510 0.045 0.000 1.025 74 N CA -0.456 52.696 53.050 0.170 0.000 0.885 74 N CB 1.101 39.777 38.487 0.314 0.000 1.339 74 N HN 0.254 nan 8.380 nan 0.000 0.487 75 F N 2.137 122.115 119.950 0.047 0.000 2.411 75 F HA 0.328 4.855 4.527 0.000 0.000 0.352 75 F C -0.140 175.857 175.800 0.329 0.000 1.123 75 F CA -0.680 57.414 58.000 0.156 0.000 1.044 75 F CB 0.854 39.956 39.000 0.171 0.000 1.135 75 F HN 0.381 nan 8.300 nan 0.000 0.461 76 Y N 3.410 123.949 120.300 0.397 0.000 2.391 76 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 76 Y C -0.849 175.309 175.900 0.429 0.000 0.965 76 Y CA -1.489 56.850 58.100 0.398 0.000 1.067 76 Y CB 1.372 40.034 38.460 0.337 0.000 1.199 76 Y HN 0.685 nan 8.280 nan 0.000 0.450 77 C N 8.124 127.403 119.300 -0.035 0.000 2.256 77 C HA 0.279 4.739 4.460 0.000 0.000 0.333 77 C C 1.054 176.032 174.990 -0.021 0.000 1.183 77 C CA -0.419 58.680 59.018 0.136 0.000 1.692 77 C CB -1.311 26.403 27.740 -0.043 0.000 2.274 77 C HN 1.034 nan 8.230 nan 0.000 0.509 78 N N 3.391 122.222 118.700 0.218 0.000 2.171 78 N HA -0.032 4.708 4.740 0.000 0.000 0.184 78 N C 0.076 175.695 175.510 0.182 0.000 1.021 78 N CA 1.037 54.233 53.050 0.244 0.000 0.854 78 N CB 0.136 38.782 38.487 0.265 0.000 0.994 78 N HN 0.828 nan 8.380 nan 0.000 0.426 79 K N -2.176 118.338 120.400 0.191 0.000 2.615 79 K HA 0.499 4.819 4.320 0.000 0.000 0.291 79 K C 0.083 176.791 176.600 0.180 0.000 1.017 79 K CA -0.448 55.941 56.287 0.169 0.000 0.882 79 K CB 1.597 34.210 32.500 0.188 0.000 1.522 79 K HN 0.016 nan 8.250 nan 0.000 0.412 80 G N 0.629 109.518 108.800 0.148 0.000 2.528 80 G HA2 -0.046 3.914 3.960 0.000 0.000 0.262 80 G HA3 -0.046 3.914 3.960 0.000 0.000 0.262 80 G C -0.655 174.320 174.900 0.126 0.000 1.200 80 G CA 0.076 45.267 45.100 0.152 0.000 0.951 80 G HN 1.926 nan 8.290 nan 0.000 0.566 81 S N -1.167 114.630 115.700 0.162 0.000 2.556 81 S HA 0.788 5.258 4.470 0.000 0.000 0.280 81 S C -0.860 173.861 174.600 0.201 0.000 1.141 81 S CA 0.081 58.328 58.200 0.079 0.000 0.883 81 S CB 1.816 65.034 63.200 0.030 0.000 1.103 81 S HN 2.281 nan 8.310 nan 0.000 0.453 82 F N -0.536 119.470 119.950 0.093 0.000 2.613 82 F HA 0.795 5.322 4.527 0.000 0.000 0.310 82 F C -0.725 175.091 175.800 0.027 0.000 1.085 82 F CA -1.051 57.014 58.000 0.109 0.000 0.945 82 F CB 1.543 40.643 39.000 0.167 0.000 1.298 82 F HN 0.779 nan 8.300 nan 0.000 0.455 83 Q N 2.073 121.967 119.800 0.158 0.000 2.235 83 Q HA 0.654 4.994 4.340 0.000 0.000 0.250 83 Q C -1.904 174.038 176.000 -0.095 0.000 0.909 83 Q CA -0.966 54.695 55.803 -0.236 0.000 0.910 83 Q CB 1.810 30.221 28.738 -0.544 0.000 1.223 83 Q HN 0.837 nan 8.270 nan 0.000 0.432 84 L N 4.315 125.331 121.223 -0.346 0.000 2.385 84 L HA 0.591 4.931 4.340 0.000 0.000 0.273 84 L C -1.904 174.825 176.870 -0.234 0.000 0.990 84 L CA -0.224 54.562 54.840 -0.091 0.000 0.821 84 L CB 1.330 43.356 42.059 -0.054 0.000 1.279 84 L HN 0.691 nan 8.230 nan 0.000 0.412 85 W N 4.951 126.294 121.300 0.072 0.000 2.666 85 W HA 0.828 5.488 4.660 0.000 0.000 0.334 85 W C -0.534 176.079 176.519 0.156 0.000 1.051 85 W CA -0.995 56.432 57.345 0.138 0.000 1.224 85 W CB 2.272 31.889 29.460 0.261 0.000 1.405 85 W HN 0.750 nan 8.180 nan 0.000 0.513 86 A N 2.387 125.460 122.820 0.422 0.000 2.547 86 A HA 0.620 4.941 4.320 0.000 0.000 0.297 86 A C -1.531 176.212 177.584 0.266 0.000 1.056 86 A CA -0.627 51.556 52.037 0.244 0.000 0.688 86 A CB 2.599 21.683 19.000 0.139 0.000 1.282 86 A HN 0.593 nan 8.150 nan 0.000 0.400 87 Q N 0.684 120.582 119.800 0.163 0.000 2.295 87 Q HA 0.592 4.932 4.340 0.000 0.000 0.268 87 Q C -1.485 174.566 176.000 0.085 0.000 1.010 87 Q CA -0.291 55.625 55.803 0.187 0.000 0.856 87 Q CB 2.085 31.041 28.738 0.363 0.000 1.349 87 Q HN 0.935 nan 8.270 nan 0.000 0.412 88 S N 2.453 118.196 115.700 0.071 0.000 2.451 88 S HA 0.753 5.223 4.470 0.000 0.000 0.301 88 S C 0.626 175.254 174.600 0.046 0.000 1.116 88 S CA 0.727 58.949 58.200 0.037 0.000 1.093 88 S CB 0.911 64.124 63.200 0.021 0.000 1.017 88 S HN 1.066 nan 8.310 nan 0.000 0.482 89 G N 4.816 113.636 108.800 0.033 0.000 2.672 89 G HA2 -0.346 3.614 3.960 0.000 0.000 0.324 89 G HA3 -0.346 3.614 3.960 0.000 0.000 0.324 89 G C 0.561 175.490 174.900 0.049 0.000 1.286 89 G CA 0.665 45.785 45.100 0.033 0.000 1.004 89 G HN 0.745 nan 8.290 nan 0.000 0.548 90 N N 1.949 120.674 118.700 0.041 0.000 2.235 90 N HA 0.099 4.839 4.740 0.000 0.000 0.209 90 N C 0.377 175.914 175.510 0.045 0.000 1.122 90 N CA 0.200 53.276 53.050 0.042 0.000 0.845 90 N CB 0.264 38.769 38.487 0.030 0.000 1.004 90 N HN 0.648 nan 8.380 nan 0.000 0.499 91 E N 0.665 120.896 120.200 0.051 0.000 2.422 91 E HA 0.021 4.371 4.350 0.000 0.000 0.260 91 E C 0.015 176.654 176.600 0.064 0.000 1.108 91 E CA 0.380 56.812 56.400 0.053 0.000 0.943 91 E CB 0.622 30.357 29.700 0.057 0.000 0.961 91 E HN -0.009 nan 8.360 nan 0.000 0.443 92 T N 2.398 116.985 114.554 0.056 0.000 2.934 92 T HA -0.096 4.254 4.350 0.000 0.000 0.306 92 T C 0.211 174.962 174.700 0.085 0.000 1.042 92 T CA 0.259 62.391 62.100 0.054 0.000 1.145 92 T CB 0.441 69.333 68.868 0.040 0.000 0.982 92 T HN 0.353 nan 8.240 nan 0.000 0.544 93 Q N 2.533 122.385 119.800 0.087 0.000 2.311 93 Q HA 0.060 4.400 4.340 0.000 0.000 0.272 93 Q C -0.457 175.617 176.000 0.123 0.000 1.012 93 Q CA -0.209 55.683 55.803 0.148 0.000 0.891 93 Q CB 0.442 29.242 28.738 0.102 0.000 1.201 93 Q HN 0.494 nan 8.270 nan 0.000 0.391 94 Q N 2.158 122.059 119.800 0.168 0.000 2.306 94 Q HA 0.458 4.798 4.340 0.000 0.000 0.265 94 Q C -0.967 175.000 176.000 -0.055 0.000 1.022 94 Q CA -0.342 55.498 55.803 0.061 0.000 0.853 94 Q CB 2.362 31.219 28.738 0.199 0.000 1.327 94 Q HN 0.703 nan 8.270 nan 0.000 0.449 95 T N 1.637 115.968 114.554 -0.372 0.000 2.956 95 T HA 0.678 5.028 4.350 0.000 0.000 0.312 95 T C -1.364 172.752 174.700 -0.973 0.000 1.151 95 T CA -0.661 61.031 62.100 -0.680 0.000 1.024 95 T CB 0.988 69.386 68.868 -0.782 0.000 1.140 95 T HN 0.371 nan 8.240 nan 0.000 0.473 96 R N 2.428 122.219 120.500 -1.182 0.000 2.725 96 R HA 0.567 4.907 4.340 0.000 0.000 0.277 96 R C -1.348 174.455 176.300 -0.828 0.000 0.987 96 R CA -0.732 54.593 56.100 -1.292 0.000 0.901 96 R CB 1.869 30.908 30.300 -2.102 0.000 1.207 96 R HN 0.487 nan 8.270 nan 0.000 0.463 97 V N 3.835 123.441 119.914 -0.513 0.000 2.348 97 V HA 0.274 4.394 4.120 0.000 0.000 0.270 97 V C -0.051 176.036 176.094 -0.011 0.000 1.037 97 V CA -0.704 61.447 62.300 -0.247 0.000 0.872 97 V CB 1.016 32.769 31.823 -0.116 0.000 1.002 97 V HN 0.405 nan 8.190 nan 0.000 0.464 98 L N 5.688 126.764 121.223 -0.245 0.000 2.305 98 L HA 0.531 4.871 4.340 0.000 0.000 0.281 98 L C 0.690 177.433 176.870 -0.212 0.000 1.085 98 L CA 0.872 55.612 54.840 -0.167 0.000 0.813 98 L CB 1.525 43.227 42.059 -0.596 0.000 1.157 98 L HN 0.856 nan 8.230 nan 0.000 0.436 99 S N 0.272 115.954 115.700 -0.030 0.000 2.801 99 S HA 0.568 5.038 4.470 0.000 0.000 0.312 99 S C -0.095 174.489 174.600 -0.027 0.000 1.112 99 S CA -0.926 57.249 58.200 -0.041 0.000 0.943 99 S CB 0.938 64.107 63.200 -0.052 0.000 1.269 99 S HN 0.402 nan 8.310 nan 0.000 0.558 100 S N 0.709 116.410 115.700 0.000 0.000 2.673 100 S HA 0.420 4.890 4.470 0.000 0.000 0.308 100 S C 1.372 175.962 174.600 -0.016 0.000 1.246 100 S CA 0.696 58.900 58.200 0.007 0.000 1.077 100 S CB -0.469 62.763 63.200 0.053 0.000 0.814 100 S HN 1.810 nan 8.310 nan 0.000 0.503 101 G N 3.222 111.928 108.800 -0.155 0.000 2.195 101 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 101 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 101 G C -0.310 174.498 174.900 -0.154 0.000 0.984 101 G CA -0.082 44.932 45.100 -0.144 0.000 0.633 101 G HN 0.635 nan 8.290 nan 0.000 0.525 102 D N -0.537 119.777 120.400 -0.143 0.000 2.344 102 D HA 0.590 5.230 4.640 0.000 0.000 0.244 102 D C -0.171 176.154 176.300 0.042 0.000 1.134 102 D CA 0.229 54.247 54.000 0.030 0.000 0.930 102 D CB 1.037 41.944 40.800 0.178 0.000 1.175 102 D HN 0.310 nan 8.370 nan 0.000 0.437 103 Y N -0.781 119.546 120.300 0.046 0.000 2.492 103 Y HA 0.549 5.099 4.550 0.000 0.000 0.346 103 Y C -0.660 175.286 175.900 0.077 0.000 0.997 103 Y CA -0.833 57.236 58.100 -0.052 0.000 1.025 103 Y CB 2.066 40.116 38.460 -0.684 0.000 1.263 103 Y HN 0.354 nan 8.280 nan 0.000 0.454 104 G N 2.710 111.033 108.800 -0.796 0.000 2.666 104 G HA2 0.467 4.427 3.960 0.000 0.000 0.303 104 G HA3 0.467 4.427 3.960 0.000 0.000 0.303 104 G C -1.654 172.580 174.900 -1.110 0.000 1.412 104 G CA -0.820 43.824 45.100 -0.761 0.000 0.979 104 G HN 0.606 nan 8.290 nan 0.000 0.507 105 S N 0.539 115.504 115.700 -1.225 0.000 2.442 105 S HA 0.541 5.011 4.470 0.000 0.000 0.297 105 S C -0.203 174.116 174.600 -0.469 0.000 1.131 105 S CA -0.447 57.307 58.200 -0.743 0.000 1.092 105 S CB 1.090 63.581 63.200 -1.183 0.000 0.998 105 S HN 0.499 nan 8.310 nan 0.000 0.478 106 V N 8.372 128.202 119.914 -0.139 0.000 2.320 106 V HA 0.336 4.456 4.120 0.000 0.000 0.268 106 V C -2.328 173.541 176.094 -0.375 0.000 1.021 106 V CA -1.785 60.375 62.300 -0.234 0.000 0.813 106 V CB 0.790 32.491 31.823 -0.203 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 0.211 177.252 177.300 -0.432 0.000 1.238 107 P CA -0.238 62.232 63.100 -1.049 0.000 0.794 107 P CB 0.544 31.853 31.700 -0.651 0.000 0.959 108 R N 1.445 121.775 120.500 -0.284 0.000 2.698 108 R HA 0.008 4.348 4.340 0.000 0.000 0.266 108 R C 0.465 176.729 176.300 -0.060 0.000 1.026 108 R CA 0.370 56.430 56.100 -0.066 0.000 1.102 108 R CB -0.573 29.723 30.300 -0.008 0.000 0.978 108 R HN 0.489 nan 8.270 nan 0.000 0.436 109 N N -1.060 117.635 118.700 -0.009 0.000 2.776 109 N HA -0.152 4.589 4.740 0.000 0.000 0.250 109 N C -1.428 174.061 175.510 -0.034 0.000 1.112 109 N CA 0.871 53.905 53.050 -0.026 0.000 0.733 109 N CB -1.020 37.443 38.487 -0.039 0.000 1.097 109 N HN 0.224 nan 8.380 nan 0.000 0.558 110 V N 0.892 120.786 119.914 -0.033 0.000 2.384 110 V HA 0.300 4.420 4.120 0.000 0.000 0.287 110 V C 0.703 176.797 176.094 0.001 0.000 1.020 110 V CA -0.564 61.713 62.300 -0.038 0.000 0.850 110 V CB 1.927 33.697 31.823 -0.088 0.000 0.987 110 V HN 0.128 nan 8.190 nan 0.000 0.436 111 T N 6.272 120.767 114.554 -0.098 0.000 2.916 111 T HA 0.323 4.673 4.350 0.000 0.000 0.303 111 T C -0.202 174.286 174.700 -0.354 0.000 1.025 111 T CA 0.238 62.145 62.100 -0.321 0.000 1.142 111 T CB -0.213 68.341 68.868 -0.524 0.000 0.947 111 T HN 0.931 nan 8.240 nan 0.000 0.544 112 H N -0.247 118.472 119.070 -0.585 0.000 3.017 112 H HA 0.768 5.324 4.556 0.000 0.000 0.346 112 H C -0.922 174.233 175.328 -0.287 0.000 1.286 112 H CA -0.865 54.964 56.048 -0.366 0.000 1.120 112 H CB 1.751 31.405 29.762 -0.179 0.000 1.860 112 H HN 0.638 nan 8.280 nan 0.000 0.542 113 T N 0.249 114.840 114.554 0.062 0.000 2.718 113 T HA 0.565 4.915 4.350 0.000 0.000 0.306 113 T C -1.937 173.063 174.700 0.501 0.000 1.485 113 T CA -0.461 61.735 62.100 0.160 0.000 0.997 113 T CB 1.325 70.170 68.868 -0.039 0.000 1.504 113 T HN 0.669 nan 8.240 nan 0.000 0.497 114 F N 0.100 120.276 119.950 0.377 0.000 2.685 114 F HA 0.855 5.382 4.527 0.000 0.000 0.315 114 F C -1.142 174.933 175.800 0.458 0.000 1.126 114 F CA -1.025 57.252 58.000 0.463 0.000 0.950 114 F CB 1.879 41.044 39.000 0.275 0.000 1.360 114 F HN 0.721 nan 8.300 nan 0.000 0.469 115 Q N 2.148 122.326 119.800 0.629 0.000 2.268 115 Q HA 0.472 4.812 4.340 0.000 0.000 0.266 115 Q C -1.799 174.452 176.000 0.419 0.000 1.006 115 Q CA -0.792 55.237 55.803 0.376 0.000 0.824 115 Q CB 1.983 30.971 28.738 0.416 0.000 1.306 115 Q HN 0.735 nan 8.270 nan 0.000 0.424 116 I N 3.948 124.706 120.570 0.314 0.000 2.471 116 I HA -0.016 4.154 4.170 0.000 0.000 0.286 116 I C 0.915 177.126 176.117 0.156 0.000 1.079 116 I CA 0.728 62.190 61.300 0.269 0.000 1.398 116 I CB 1.095 39.195 38.000 0.167 0.000 1.403 116 I HN 0.922 nan 8.210 nan 0.000 0.530 117 Q N 4.263 124.204 119.800 0.234 0.000 2.274 117 Q HA 0.041 4.382 4.340 0.000 0.000 0.198 117 Q C -0.083 176.113 176.000 0.326 0.000 0.955 117 Q CA 0.386 56.353 55.803 0.272 0.000 0.859 117 Q CB 0.661 29.520 28.738 0.201 0.000 0.956 117 Q HN 0.591 nan 8.270 nan 0.000 0.516 118 D N 0.339 120.877 120.400 0.230 0.000 2.253 118 D HA 0.144 4.784 4.640 0.000 0.000 0.249 118 D C -1.917 174.503 176.300 0.200 0.000 1.049 118 D CA -1.962 52.153 54.000 0.191 0.000 0.929 118 D CB 1.560 42.449 40.800 0.147 0.000 1.176 118 D HN 0.023 nan 8.370 nan 0.000 0.437 119 P HA -0.105 nan 4.420 nan 0.000 0.216 119 P C 0.153 177.619 177.300 0.277 0.000 1.150 119 P CA 1.154 64.382 63.100 0.213 0.000 0.837 119 P CB 0.332 32.134 31.700 0.169 0.000 0.786 120 D N -0.811 119.729 120.400 0.232 0.000 2.736 120 D HA 0.110 4.750 4.640 0.000 0.000 0.293 120 D C -0.648 175.798 176.300 0.243 0.000 1.241 120 D CA -0.196 53.962 54.000 0.263 0.000 0.965 120 D CB -0.683 40.224 40.800 0.178 0.000 0.992 120 D HN -0.125 nan 8.370 nan 0.000 0.510 121 T N 1.099 115.797 114.554 0.240 0.000 2.837 121 T HA 0.371 4.721 4.350 0.000 0.000 0.285 121 T C -0.248 174.577 174.700 0.209 0.000 0.984 121 T CA -0.515 61.718 62.100 0.223 0.000 1.049 121 T CB 1.686 70.686 68.868 0.220 0.000 0.947 121 T HN 0.204 nan 8.240 nan 0.000 0.472 122 E N 2.914 123.252 120.200 0.231 0.000 2.241 122 E HA 0.487 4.837 4.350 0.000 0.000 0.263 122 E C -1.297 175.420 176.600 0.195 0.000 0.882 122 E CA -0.589 55.931 56.400 0.200 0.000 0.769 122 E CB 1.422 31.287 29.700 0.275 0.000 1.185 122 E HN 0.515 nan 8.360 nan 0.000 0.415 123 M N 3.720 123.342 119.600 0.037 0.000 2.114 123 M HA 0.355 4.835 4.480 0.000 0.000 0.332 123 M C -1.201 175.097 176.300 -0.003 0.000 1.014 123 M CA -0.257 55.021 55.300 -0.038 0.000 0.956 123 M CB 1.547 33.845 32.600 -0.503 0.000 1.551 123 M HN 0.391 nan 8.290 nan 0.000 0.427 124 T N 3.609 118.255 114.554 0.154 0.000 2.767 124 T HA 0.598 4.948 4.350 0.000 0.000 0.288 124 T C 0.022 174.750 174.700 0.048 0.000 0.963 124 T CA -0.522 61.655 62.100 0.128 0.000 1.019 124 T CB 0.989 69.993 68.868 0.226 0.000 0.923 124 T HN 0.811 nan 8.240 nan 0.000 0.468 125 G N 1.825 110.587 108.800 -0.063 0.000 2.417 125 G HA2 0.574 4.534 3.960 0.000 0.000 0.320 125 G HA3 0.574 4.534 3.960 0.000 0.000 0.320 125 G C -0.968 173.891 174.900 -0.069 0.000 1.204 125 G CA -0.434 44.572 45.100 -0.157 0.000 0.923 125 G HN 0.652 nan 8.290 nan 0.000 0.466 126 V N 3.486 123.361 119.914 -0.065 0.000 2.384 126 V HA 0.484 4.604 4.120 0.000 0.000 0.287 126 V C -0.518 175.519 176.094 -0.094 0.000 1.020 126 V CA -0.538 61.724 62.300 -0.064 0.000 0.850 126 V CB 1.112 32.880 31.823 -0.091 0.000 0.987 126 V HN 0.609 nan 8.190 nan 0.000 0.436 127 I N 5.228 125.760 120.570 -0.063 0.000 2.509 127 I HA 0.643 4.813 4.170 0.000 0.000 0.293 127 I C -0.445 175.631 176.117 -0.068 0.000 1.020 127 I CA -0.544 60.706 61.300 -0.084 0.000 1.088 127 I CB 2.248 40.205 38.000 -0.071 0.000 1.267 127 I HN 0.280 nan 8.210 nan 0.000 0.430 128 V N 6.929 126.765 119.914 -0.131 0.000 2.638 128 V HA 0.545 4.665 4.120 0.000 0.000 0.306 128 V C -2.203 173.885 176.094 -0.010 0.000 1.052 128 V CA -1.451 60.759 62.300 -0.150 0.000 0.885 128 V CB 2.104 33.550 31.823 -0.628 0.000 0.999 128 V HN 0.589 nan 8.190 nan 0.000 0.424 129 P HA 0.267 nan 4.420 nan 0.000 0.279 129 P C 0.116 177.538 177.300 0.203 0.000 1.282 129 P CA -0.062 63.088 63.100 0.083 0.000 0.788 129 P CB 0.977 32.712 31.700 0.057 0.000 1.139 130 G N -2.444 106.459 108.800 0.172 0.000 2.572 130 G HA2 0.412 4.372 3.960 0.000 0.000 0.261 130 G HA3 0.412 4.372 3.960 0.000 0.000 0.261 130 G C 0.711 175.786 174.900 0.290 0.000 1.197 130 G CA -0.047 45.151 45.100 0.163 0.000 0.870 130 G HN 0.819 nan 8.290 nan 0.000 0.548 131 G N -0.774 108.153 108.800 0.212 0.000 2.201 131 G HA2 -0.263 3.697 3.960 0.000 0.000 0.212 131 G HA3 -0.263 3.697 3.960 0.000 0.000 0.212 131 G C 1.016 175.995 174.900 0.132 0.000 0.994 131 G CA 0.742 45.978 45.100 0.227 0.000 0.644 131 G HN 0.815 nan 8.290 nan 0.000 0.508 132 F N 2.747 122.663 119.950 -0.056 0.000 2.333 132 F HA 0.033 4.560 4.527 0.000 0.000 0.300 132 F C 2.552 178.235 175.800 -0.195 0.000 1.083 132 F CA 1.844 59.691 58.000 -0.255 0.000 1.395 132 F CB 0.167 38.936 39.000 -0.385 0.000 1.056 132 F HN 0.399 nan 8.300 nan 0.000 0.529 133 E N -0.468 119.602 120.200 -0.217 0.000 2.331 133 E HA -0.248 4.102 4.350 0.000 0.000 0.199 133 E C 1.275 177.304 176.600 -0.952 0.000 1.008 133 E CA 1.370 57.457 56.400 -0.522 0.000 0.843 133 E CB -0.840 28.373 29.700 -0.811 0.000 0.761 133 E HN 0.353 nan 8.360 nan 0.000 0.507 134 D N 1.047 121.053 120.400 -0.657 0.000 2.182 134 D HA -0.147 4.493 4.640 0.000 0.000 0.201 134 D C 1.949 177.993 176.300 -0.426 0.000 0.986 134 D CA 0.846 54.591 54.000 -0.425 0.000 0.847 134 D CB -0.277 40.518 40.800 -0.009 0.000 0.942 134 D HN 0.238 nan 8.370 nan 0.000 0.467 135 L N -0.328 120.494 121.223 -0.668 0.000 2.042 135 L HA -0.144 4.196 4.340 0.000 0.000 0.210 135 L C 1.824 178.135 176.870 -0.932 0.000 1.076 135 L CA 1.625 55.827 54.840 -1.064 0.000 0.749 135 L CB -0.645 40.595 42.059 -1.366 0.000 0.893 135 L HN -0.077 nan 8.230 nan 0.000 0.432 136 F N -1.949 117.637 119.950 -0.607 0.000 2.293 136 F HA -0.109 4.418 4.527 0.000 0.000 0.297 136 F C 2.102 177.764 175.800 -0.231 0.000 1.089 136 F CA 0.835 58.571 58.000 -0.440 0.000 1.377 136 F CB -0.882 37.904 39.000 -0.357 0.000 1.051 136 F HN 0.050 nan 8.300 nan 0.000 0.511 137 Y N -1.106 119.095 120.300 -0.166 0.000 2.128 137 Y HA -0.283 4.268 4.550 0.000 0.000 0.284 137 Y C 2.450 178.298 175.900 -0.087 0.000 1.154 137 Y CA 0.853 58.880 58.100 -0.123 0.000 1.149 137 Y CB -1.663 36.714 38.460 -0.140 0.000 0.976 137 Y HN 0.098 nan 8.280 nan 0.000 0.505 138 Y N 0.280 120.489 120.300 -0.151 0.000 2.070 138 Y HA -0.219 4.331 4.550 0.000 0.000 0.280 138 Y C 2.190 177.938 175.900 -0.253 0.000 1.148 138 Y CA 1.725 59.672 58.100 -0.255 0.000 1.125 138 Y CB -0.640 37.445 38.460 -0.626 0.000 0.975 138 Y HN 0.014 nan 8.280 nan 0.000 0.492 139 L N -0.438 120.622 121.223 -0.272 0.000 2.395 139 L HA 0.097 4.437 4.340 0.000 0.000 0.218 139 L C 1.470 178.247 176.870 -0.155 0.000 1.130 139 L CA 0.226 54.899 54.840 -0.277 0.000 0.826 139 L CB -0.944 40.944 42.059 -0.285 0.000 0.941 139 L HN 0.230 nan 8.230 nan 0.000 0.451 140 G N -0.432 108.322 108.800 -0.076 0.000 2.562 140 G HA2 0.371 4.331 3.960 0.000 0.000 0.275 140 G HA3 0.371 4.331 3.960 0.000 0.000 0.275 140 G C -0.616 174.290 174.900 0.009 0.000 1.196 140 G CA -0.140 44.970 45.100 0.017 0.000 0.908 140 G HN -0.080 nan 8.290 nan 0.000 0.524 141 T N 1.602 116.180 114.554 0.040 0.000 2.779 141 T HA 0.263 4.613 4.350 0.000 0.000 0.280 141 T C 0.478 175.211 174.700 0.056 0.000 0.987 141 T CA -0.675 61.440 62.100 0.026 0.000 0.966 141 T CB 0.710 69.589 68.868 0.018 0.000 0.933 141 T HN 0.724 nan 8.240 nan 0.000 0.442 142 N N 2.005 120.732 118.700 0.044 0.000 2.294 142 N HA 0.154 4.894 4.740 0.000 0.000 0.248 142 N C -0.705 174.849 175.510 0.073 0.000 1.242 142 N CA -0.314 52.773 53.050 0.063 0.000 0.848 142 N CB 0.626 39.138 38.487 0.042 0.000 1.084 142 N HN 0.609 nan 8.380 nan 0.000 0.457 143 A N 1.926 124.808 122.820 0.103 0.000 2.335 143 A HA 0.427 4.747 4.320 0.000 0.000 0.304 143 A C 0.828 178.518 177.584 0.178 0.000 1.118 143 A CA -0.781 51.314 52.037 0.097 0.000 0.757 143 A CB 1.404 20.444 19.000 0.068 0.000 1.188 143 A HN 0.722 nan 8.150 nan 0.000 0.460 144 T N 0.639 115.253 114.554 0.101 0.000 2.812 144 T HA -0.022 4.329 4.350 0.000 0.000 0.264 144 T C 0.529 175.249 174.700 0.034 0.000 1.042 144 T CA 1.538 63.669 62.100 0.052 0.000 1.140 144 T CB -0.315 68.541 68.868 -0.020 0.000 0.870 144 T HN 0.918 nan 8.240 nan 0.000 0.445 145 D N 1.107 121.514 120.400 0.011 0.000 2.890 145 D HA -0.146 4.495 4.640 0.000 0.000 0.226 145 D C 0.869 177.083 176.300 -0.144 0.000 1.207 145 D CA 0.581 54.557 54.000 -0.040 0.000 0.764 145 D CB -1.135 39.653 40.800 -0.021 0.000 0.948 145 D HN 0.276 nan 8.370 nan 0.000 0.404 146 T N -0.297 114.192 114.554 -0.107 0.000 2.699 146 T HA -0.202 4.148 4.350 0.000 0.000 0.268 146 T C 1.861 176.511 174.700 -0.083 0.000 1.036 146 T CA 2.256 64.288 62.100 -0.113 0.000 1.147 146 T CB -0.264 68.576 68.868 -0.046 0.000 0.862 146 T HN 0.601 nan 8.240 nan 0.000 0.446 147 T N -1.636 112.902 114.554 -0.028 0.000 3.129 147 T HA 0.054 4.404 4.350 0.000 0.000 0.251 147 T C 0.404 175.204 174.700 0.167 0.000 1.117 147 T CA 0.323 62.467 62.100 0.075 0.000 1.034 147 T CB -0.523 68.359 68.868 0.023 0.000 0.968 147 T HN 0.581 nan 8.240 nan 0.000 0.526 148 H N 0.264 119.336 119.070 0.003 0.000 2.862 148 H HA -0.124 4.432 4.556 0.000 0.000 0.290 148 H C 0.402 175.668 175.328 -0.103 0.000 1.211 148 H CA 0.850 56.900 56.048 0.003 0.000 1.140 148 H CB -2.553 27.236 29.762 0.045 0.000 1.341 148 H HN 0.487 nan 8.280 nan 0.000 0.392 149 T N -0.128 114.389 114.554 -0.061 0.000 2.930 149 T HA 0.092 4.442 4.350 0.000 0.000 0.306 149 T C -0.960 173.567 174.700 -0.289 0.000 1.045 149 T CA -1.178 60.807 62.100 -0.192 0.000 1.134 149 T CB 0.832 69.603 68.868 -0.161 0.000 0.961 149 T HN 0.046 nan 8.240 nan 0.000 0.545 150 P HA -0.025 nan 4.420 nan 0.000 0.215 150 P C -0.636 176.596 177.300 -0.113 0.000 1.157 150 P CA 1.378 64.157 63.100 -0.533 0.000 0.874 150 P CB -0.019 31.305 31.700 -0.626 0.000 0.790 151 Y N -4.293 115.929 120.300 -0.131 0.000 2.625 151 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 151 Y C -0.682 175.187 175.900 -0.051 0.000 1.123 151 Y CA -2.387 55.671 58.100 -0.071 0.000 1.046 151 Y CB 0.250 38.681 38.460 -0.048 0.000 1.299 151 Y HN -0.373 nan 8.280 nan 0.000 0.464 152 I N 3.054 123.762 120.570 0.229 0.000 2.452 152 I HA 0.234 4.404 4.170 0.000 0.000 0.287 152 I C -2.310 173.925 176.117 0.196 0.000 1.079 152 I CA -2.113 59.264 61.300 0.127 0.000 1.387 152 I CB -0.055 38.005 38.000 0.100 0.000 1.404 152 I HN 0.488 nan 8.210 nan 0.000 0.522 153 P HA 0.226 nan 4.420 nan 0.000 0.268 153 P C -0.039 177.326 177.300 0.110 0.000 1.205 153 P CA 0.227 63.379 63.100 0.086 0.000 0.771 153 P CB 0.931 32.633 31.700 0.002 0.000 0.858 171 T N 0.983 115.520 114.554 -0.029 0.000 3.460 171 T HA 0.350 4.700 4.350 0.000 0.000 0.304 171 T C 0.370 175.057 174.700 -0.022 0.000 0.991 171 T CA -0.223 61.864 62.100 -0.022 0.000 0.975 171 T CB -0.622 68.250 68.868 0.005 0.000 1.196 171 T HN 0.417 nan 8.240 nan 0.000 0.490 172 L N 1.076 122.264 121.223 -0.059 0.000 2.791 172 L HA 0.329 4.669 4.340 0.000 0.000 0.239 172 L C 1.904 178.707 176.870 -0.111 0.000 1.203 172 L CA -0.281 54.555 54.840 -0.008 0.000 1.002 172 L CB 0.041 42.070 42.059 -0.050 0.000 1.295 172 L HN 0.199 nan 8.230 nan 0.000 0.504 173 Q N -0.311 119.338 119.800 -0.252 0.000 2.181 173 Q HA -0.221 4.119 4.340 0.000 0.000 0.205 173 Q C 2.453 178.304 176.000 -0.248 0.000 0.980 173 Q CA 1.810 57.334 55.803 -0.465 0.000 0.862 173 Q CB -0.239 28.293 28.738 -0.345 0.000 0.905 173 Q HN 0.393 nan 8.270 nan 0.000 0.429 174 S N -0.651 114.918 115.700 -0.217 0.000 2.419 174 S HA -0.099 4.371 4.470 0.000 0.000 0.233 174 S C 0.925 175.264 174.600 -0.436 0.000 1.016 174 S CA 0.799 58.795 58.200 -0.339 0.000 0.974 174 S CB -0.119 62.781 63.200 -0.500 0.000 0.786 174 S HN 0.410 nan 8.310 nan 0.000 0.492 175 F N 1.315 121.138 119.950 -0.211 0.000 2.692 175 F HA 0.317 4.844 4.527 0.000 0.000 0.303 175 F C 0.787 176.570 175.800 -0.029 0.000 1.114 175 F CA 0.061 57.934 58.000 -0.211 0.000 1.361 175 F CB -0.104 38.669 39.000 -0.378 0.000 1.063 175 F HN 0.126 nan 8.300 nan 0.000 0.550 176 D N 0.764 121.258 120.400 0.157 0.000 2.746 176 D HA -0.172 4.468 4.640 0.000 0.000 0.236 176 D C -1.077 175.495 176.300 0.454 0.000 1.129 176 D CA 0.284 54.501 54.000 0.360 0.000 0.691 176 D CB -1.043 40.117 40.800 0.600 0.000 1.077 176 D HN 0.029 nan 8.370 nan 0.000 0.432 177 V N 1.722 121.673 119.914 0.062 0.000 2.487 177 V HA 0.549 4.669 4.120 0.000 0.000 0.298 177 V C -0.324 175.603 176.094 -0.278 0.000 1.028 177 V CA -0.656 61.696 62.300 0.086 0.000 0.860 177 V CB 1.505 33.325 31.823 -0.005 0.000 0.991 177 V HN 0.103 nan 8.190 nan 0.000 0.427 178 Y N 2.457 122.814 120.300 0.094 0.000 2.338 178 Y HA 0.714 5.264 4.550 0.000 0.000 0.333 178 Y C 0.551 176.471 175.900 0.032 0.000 0.968 178 Y CA -0.642 57.490 58.100 0.054 0.000 1.123 178 Y CB 1.856 40.346 38.460 0.050 0.000 1.165 178 Y HN 0.746 nan 8.280 nan 0.000 0.452 179 A N 2.552 125.446 122.820 0.122 0.000 2.445 179 A HA 0.401 4.721 4.320 0.000 0.000 0.242 179 A C 0.135 177.761 177.584 0.070 0.000 1.075 179 A CA -0.278 51.803 52.037 0.073 0.000 0.777 179 A CB 0.220 19.241 19.000 0.035 0.000 1.013 179 A HN 0.698 nan 8.150 nan 0.000 0.493 180 E N 2.940 123.160 120.200 0.034 0.000 3.568 180 E HA 0.210 4.560 4.350 0.000 0.000 0.213 180 E C 0.375 177.008 176.600 0.055 0.000 1.197 180 E CA -0.090 56.326 56.400 0.028 0.000 1.126 180 E CB 0.672 30.349 29.700 -0.040 0.000 1.285 180 E HN 0.693 nan 8.360 nan 0.000 0.418 181 L N 0.249 121.500 121.223 0.046 0.000 2.362 181 L HA -0.127 4.213 4.340 0.000 0.000 0.219 181 L C 2.112 179.010 176.870 0.047 0.000 1.134 181 L CA 1.166 56.029 54.840 0.038 0.000 0.807 181 L CB -0.335 41.736 42.059 0.020 0.000 0.927 181 L HN 0.179 nan 8.230 nan 0.000 0.447 182 S N -0.899 114.840 115.700 0.065 0.000 2.562 182 S HA -0.046 4.424 4.470 0.000 0.000 0.221 182 S C 0.531 175.178 174.600 0.080 0.000 0.975 182 S CA -0.397 57.836 58.200 0.053 0.000 0.918 182 S CB -0.383 62.845 63.200 0.046 0.000 0.772 182 S HN 0.238 nan 8.310 nan 0.000 0.531 183 F N 3.154 123.073 119.950 -0.052 0.000 2.438 183 F HA 0.441 4.968 4.527 0.000 0.000 0.356 183 F C -0.198 175.539 175.800 -0.104 0.000 1.099 183 F CA 0.079 58.039 58.000 -0.068 0.000 1.185 183 F CB 0.985 39.942 39.000 -0.071 0.000 1.115 183 F HN -0.077 nan 8.300 nan 0.000 0.526 184 T N 8.170 122.399 114.554 -0.543 0.000 2.842 184 T HA 0.295 4.645 4.350 0.000 0.000 0.308 184 T C -2.573 171.697 174.700 -0.716 0.000 1.041 184 T CA -1.359 60.469 62.100 -0.453 0.000 0.964 184 T CB 0.983 69.680 68.868 -0.285 0.000 0.972 184 T HN 0.315 nan 8.240 nan 0.000 0.460 185 P HA 0.063 nan 4.420 nan 0.000 0.261 185 P C 0.233 177.308 177.300 -0.374 0.000 1.183 185 P CA -0.299 62.329 63.100 -0.786 0.000 0.761 185 P CB 0.379 31.267 31.700 -1.354 0.000 0.785 186 R N 1.405 121.875 120.500 -0.051 0.000 2.694 186 R HA 0.325 4.665 4.340 0.000 0.000 0.268 186 R C 0.062 176.477 176.300 0.191 0.000 1.061 186 R CA -0.159 55.974 56.100 0.055 0.000 1.133 186 R CB -0.338 30.000 30.300 0.063 0.000 1.020 186 R HN 0.450 nan 8.270 nan 0.000 0.475 187 T N -2.454 112.151 114.554 0.085 0.000 3.339 187 T HA 0.077 4.428 4.350 0.000 0.000 0.292 187 T C -0.357 174.376 174.700 0.054 0.000 1.012 187 T CA -0.579 61.577 62.100 0.094 0.000 0.937 187 T CB -0.073 68.819 68.868 0.040 0.000 1.164 187 T HN 0.762 nan 8.240 nan 0.000 0.509 188 D N 0.043 120.467 120.400 0.039 0.000 2.643 188 D HA 0.121 4.761 4.640 0.000 0.000 0.244 188 D C -0.114 176.182 176.300 -0.008 0.000 1.257 188 D CA -0.422 53.584 54.000 0.009 0.000 0.831 188 D CB -0.339 40.459 40.800 -0.003 0.000 1.043 188 D HN 0.137 nan 8.370 nan 0.000 0.488 189 T N 0.248 114.799 114.554 -0.005 0.000 2.902 189 T HA 0.321 4.671 4.350 0.000 0.000 0.301 189 T C 0.203 174.883 174.700 -0.034 0.000 1.012 189 T CA -0.064 62.008 62.100 -0.046 0.000 1.151 189 T CB 1.375 70.210 68.868 -0.056 0.000 0.946 189 T HN 0.025 nan 8.240 nan 0.000 0.542 190 V N 4.127 124.015 119.914 -0.044 0.000 2.733 190 V HA 0.360 4.480 4.120 0.000 0.000 0.306 190 V C 0.038 176.120 176.094 -0.020 0.000 1.084 190 V CA -1.334 60.951 62.300 -0.025 0.000 0.905 190 V CB 1.856 33.667 31.823 -0.019 0.000 1.010 190 V HN 0.926 nan 8.190 nan 0.000 0.424 191 N N 3.017 121.712 118.700 -0.008 0.000 2.710 191 N HA -0.216 4.524 4.740 0.000 0.000 0.249 191 N C 1.139 176.678 175.510 0.048 0.000 1.059 191 N CA 1.772 54.827 53.050 0.010 0.000 0.720 191 N CB -1.043 37.450 38.487 0.010 0.000 0.983 191 N HN 1.783 nan 8.380 nan 0.000 0.544 192 G N -2.326 106.480 108.800 0.010 0.000 2.143 192 G HA2 -0.273 3.688 3.960 0.000 0.000 0.248 192 G HA3 -0.273 3.688 3.960 0.000 0.000 0.248 192 G C 0.087 174.902 174.900 -0.141 0.000 0.991 192 G CA 0.989 46.093 45.100 0.007 0.000 0.689 192 G HN 0.934 nan 8.290 nan 0.000 0.522 193 T N -1.357 113.099 114.554 -0.163 0.000 2.889 193 T HA 0.877 5.227 4.350 0.000 0.000 0.315 193 T C -0.918 173.653 174.700 -0.215 0.000 1.291 193 T CA 0.731 62.647 62.100 -0.306 0.000 1.028 193 T CB 1.540 70.265 68.868 -0.238 0.000 1.235 193 T HN 1.931 nan 8.240 nan 0.000 0.491 194 A N 3.916 126.585 122.820 -0.252 0.000 2.589 194 A HA 0.888 5.208 4.320 0.000 0.000 0.296 194 A C -3.099 174.398 177.584 -0.145 0.000 1.062 194 A CA -1.380 50.569 52.037 -0.147 0.000 0.686 194 A CB 1.641 20.582 19.000 -0.099 0.000 1.282 194 A HN 0.592 nan 8.150 nan 0.000 0.404 195 P HA 0.338 nan 4.420 nan 0.000 0.279 195 P C 0.941 178.209 177.300 -0.053 0.000 1.282 195 P CA 0.505 63.574 63.100 -0.052 0.000 0.788 195 P CB 0.880 32.565 31.700 -0.026 0.000 1.139 196 A N 0.988 123.787 122.820 -0.036 0.000 1.972 196 A HA -0.176 4.144 4.320 0.000 0.000 0.219 196 A C 1.351 178.921 177.584 -0.024 0.000 1.169 196 A CA 1.698 53.717 52.037 -0.030 0.000 0.635 196 A CB -1.602 17.385 19.000 -0.021 0.000 0.810 196 A HN 0.731 nan 8.150 nan 0.000 0.446 197 N N 1.113 119.802 118.700 -0.018 0.000 2.878 197 N HA 0.041 4.781 4.740 0.000 0.000 0.282 197 N C -0.191 175.315 175.510 -0.007 0.000 1.284 197 N CA 0.829 53.872 53.050 -0.010 0.000 1.053 197 N CB -0.975 37.510 38.487 -0.004 0.000 1.382 197 N HN 0.419 nan 8.380 nan 0.000 0.529 198 T N -3.874 110.671 114.554 -0.015 0.000 2.916 198 T HA 0.594 4.944 4.350 0.000 0.000 0.292 198 T C -0.512 174.191 174.700 0.005 0.000 1.064 198 T CA -0.875 61.221 62.100 -0.007 0.000 1.011 198 T CB 1.615 70.455 68.868 -0.047 0.000 1.152 198 T HN -0.113 nan 8.240 nan 0.000 0.510 199 V N 1.882 121.816 119.914 0.033 0.000 2.357 199 V HA 0.536 4.656 4.120 0.000 0.000 0.284 199 V C -1.102 175.064 176.094 0.120 0.000 1.018 199 V CA -0.691 61.615 62.300 0.010 0.000 0.841 199 V CB 0.892 32.700 31.823 -0.025 0.000 0.991 199 V HN 0.886 nan 8.190 nan 0.000 0.437 200 W N 6.137 127.294 121.300 -0.239 0.000 2.728 200 W HA 0.349 5.009 4.660 0.000 0.000 0.324 200 W C 0.331 176.715 176.519 -0.226 0.000 1.012 200 W CA -0.461 56.740 57.345 -0.240 0.000 1.279 200 W CB 0.842 30.209 29.460 -0.155 0.000 1.289 200 W HN 0.881 nan 8.180 nan 0.000 0.418 201 H N 1.772 120.294 119.070 -0.915 0.000 3.211 201 H HA -0.187 4.369 4.556 0.000 0.000 0.240 201 H C 1.237 176.069 175.328 -0.827 0.000 1.148 201 H CA 2.067 57.579 56.048 -0.893 0.000 1.160 201 H CB -1.551 27.902 29.762 -0.514 0.000 1.232 201 H HN 0.463 nan 8.280 nan 0.000 0.321 202 T N -2.686 111.359 114.554 -0.849 0.000 3.111 202 T HA 0.545 4.895 4.350 0.000 0.000 0.284 202 T C 0.946 175.198 174.700 -0.747 0.000 0.983 202 T CA 0.468 62.215 62.100 -0.589 0.000 0.900 202 T CB 1.727 70.438 68.868 -0.262 0.000 1.132 202 T HN 0.714 nan 8.240 nan 0.000 0.531 203 G N 0.516 108.534 108.800 -1.304 0.000 2.322 203 G HA2 0.551 4.511 3.960 0.000 0.000 0.295 203 G HA3 0.551 4.511 3.960 0.000 0.000 0.295 203 G C -1.183 173.516 174.900 -0.336 0.000 1.369 203 G CA -0.442 44.276 45.100 -0.636 0.000 0.821 203 G HN 0.545 nan 8.290 nan 0.000 0.536 204 A N -0.414 122.465 122.820 0.099 0.000 2.498 204 A HA 0.585 4.905 4.320 0.000 0.000 0.239 204 A C 0.332 177.994 177.584 0.130 0.000 1.068 204 A CA 0.233 52.403 52.037 0.221 0.000 0.766 204 A CB -0.080 19.025 19.000 0.174 0.000 1.003 204 A HN 0.675 nan 8.150 nan 0.000 0.497 205 N N 0.120 118.940 118.700 0.199 0.000 2.372 205 N HA 0.574 5.314 4.740 0.000 0.000 0.291 205 N C -0.444 175.190 175.510 0.207 0.000 1.024 205 N CA -0.247 52.929 53.050 0.210 0.000 0.873 205 N CB 1.934 40.598 38.487 0.295 0.000 1.206 205 N HN 0.858 nan 8.380 nan 0.000 0.486 206 A N 1.751 124.670 122.820 0.165 0.000 2.306 206 A HA 0.602 4.922 4.320 0.000 0.000 0.330 206 A C -0.406 177.226 177.584 0.080 0.000 1.146 206 A CA -0.530 51.576 52.037 0.115 0.000 0.827 206 A CB 0.399 19.438 19.000 0.065 0.000 1.178 206 A HN 0.523 nan 8.150 nan 0.000 0.490 207 L N 1.129 122.343 121.223 -0.015 0.000 2.464 207 L HA 0.422 4.762 4.340 0.000 0.000 0.264 207 L C 1.265 177.833 176.870 -0.502 0.000 1.199 207 L CA 0.702 55.309 54.840 -0.387 0.000 0.818 207 L CB 0.155 42.063 42.059 -0.252 0.000 1.102 207 L HN 0.819 nan 8.230 nan 0.000 0.473 208 A N 1.334 123.566 122.820 -0.981 0.000 2.520 208 A HA 0.172 4.492 4.320 0.000 0.000 0.235 208 A C 1.255 178.719 177.584 -0.201 0.000 1.065 208 A CA 0.217 52.019 52.037 -0.391 0.000 0.764 208 A CB -0.044 18.823 19.000 -0.221 0.000 1.002 208 A HN 0.812 nan 8.150 nan 0.000 0.502 209 S N -0.241 115.410 115.700 -0.082 0.000 2.474 209 S HA 0.061 4.531 4.470 0.000 0.000 0.235 209 S C 0.889 175.478 174.600 -0.019 0.000 0.997 209 S CA 1.437 59.615 58.200 -0.038 0.000 0.949 209 S CB -0.172 63.022 63.200 -0.010 0.000 0.766 209 S HN 0.986 nan 8.310 nan 0.000 0.517 210 T N -0.267 114.281 114.554 -0.011 0.000 2.792 210 T HA 0.600 4.950 4.350 0.000 0.000 0.303 210 T C -1.491 173.235 174.700 0.043 0.000 1.310 210 T CA -0.365 61.745 62.100 0.017 0.000 1.007 210 T CB 1.264 70.144 68.868 0.021 0.000 1.335 210 T HN 0.097 nan 8.240 nan 0.000 0.504 211 A N 0.193 123.050 122.820 0.062 0.000 2.445 211 A HA 0.583 4.903 4.320 0.000 0.000 0.242 211 A C 1.505 179.121 177.584 0.052 0.000 1.075 211 A CA 0.844 52.935 52.037 0.090 0.000 0.777 211 A CB -0.801 18.258 19.000 0.098 0.000 1.013 211 A HN 2.111 nan 8.150 nan 0.000 0.493 212 G N 0.971 109.786 108.800 0.025 0.000 2.259 212 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 212 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 212 G C -0.199 174.690 174.900 -0.018 0.000 1.001 212 G CA 0.239 45.326 45.100 -0.021 0.000 0.627 212 G HN 0.780 nan 8.290 nan 0.000 0.501 213 D N 2.741 123.163 120.400 0.037 0.000 2.198 213 D HA 0.509 5.149 4.640 0.000 0.000 0.245 213 D C -2.020 174.336 176.300 0.094 0.000 1.079 213 D CA -1.142 52.893 54.000 0.058 0.000 0.854 213 D CB 2.124 42.971 40.800 0.079 0.000 1.148 213 D HN 0.211 nan 8.370 nan 0.000 0.456 214 P HA 0.166 nan 4.420 nan 0.000 0.274 214 P C -0.980 176.266 177.300 -0.090 0.000 1.237 214 P CA -0.145 62.850 63.100 -0.175 0.000 0.793 214 P CB 0.523 32.078 31.700 -0.242 0.000 0.977 215 Y N -1.938 118.045 120.300 -0.528 0.000 2.677 215 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 215 Y C -1.796 173.668 175.900 -0.726 0.000 1.196 215 Y CA -1.526 56.331 58.100 -0.405 0.000 1.059 215 Y CB 0.627 39.065 38.460 -0.038 0.000 1.315 215 Y HN 0.128 nan 8.280 nan 0.000 0.455 216 F N 1.471 121.504 119.950 0.140 0.000 2.578 216 F HA 0.761 5.288 4.527 0.000 0.000 0.311 216 F C -0.865 175.189 175.800 0.423 0.000 1.094 216 F CA -1.122 56.921 58.000 0.072 0.000 0.923 216 F CB 2.305 41.156 39.000 -0.249 0.000 1.230 216 F HN 0.396 nan 8.300 nan 0.000 0.450 217 I N 2.330 123.295 120.570 0.658 0.000 2.468 217 I HA 0.567 4.737 4.170 0.000 0.000 0.285 217 I C -0.366 175.959 176.117 0.347 0.000 1.039 217 I CA -0.848 60.776 61.300 0.539 0.000 1.074 217 I CB 1.697 40.000 38.000 0.506 0.000 1.228 217 I HN 0.762 nan 8.210 nan 0.000 0.436 218 A N 4.730 127.510 122.820 -0.067 0.000 2.371 218 A HA 0.286 4.606 4.320 0.000 0.000 0.257 218 A C 0.242 177.785 177.584 -0.069 0.000 1.089 218 A CA -0.336 51.300 52.037 -0.669 0.000 0.794 218 A CB 0.272 18.229 19.000 -1.739 0.000 1.029 218 A HN 0.744 nan 8.150 nan 0.000 0.488 219 N N 0.722 119.401 118.700 -0.035 0.000 2.386 219 N HA 0.210 4.950 4.740 0.000 0.000 0.273 219 N C 1.194 176.724 175.510 0.033 0.000 1.331 219 N CA 1.858 54.979 53.050 0.117 0.000 0.891 219 N CB -0.121 38.442 38.487 0.127 0.000 1.139 219 N HN 1.423 nan 8.380 nan 0.000 0.487 220 G N 2.708 111.537 108.800 0.048 0.000 2.176 220 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 220 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 220 G C 0.549 175.308 174.900 -0.236 0.000 0.979 220 G CA 0.288 45.311 45.100 -0.129 0.000 0.641 220 G HN 0.657 nan 8.290 nan 0.000 0.530 221 W N 0.837 122.131 121.300 -0.011 0.000 3.127 221 W HA 0.531 5.191 4.660 0.000 0.000 0.344 221 W C 1.651 178.192 176.519 0.038 0.000 1.151 221 W CA 0.024 57.351 57.345 -0.030 0.000 1.765 221 W CB 0.562 29.950 29.460 -0.121 0.000 1.085 221 W HN 0.491 nan 8.180 nan 0.000 0.596 222 G N 1.374 110.347 108.800 0.288 0.000 2.557 222 G HA2 0.414 4.374 3.960 0.000 0.000 0.292 222 G HA3 0.414 4.374 3.960 0.000 0.000 0.292 222 G C -2.352 172.644 174.900 0.161 0.000 1.237 222 G CA -1.134 44.126 45.100 0.266 0.000 0.978 222 G HN -0.335 nan 8.290 nan 0.000 0.498 223 P HA 0.260 nan 4.420 nan 0.000 0.271 223 P C -0.918 176.373 177.300 -0.014 0.000 1.218 223 P CA 0.090 63.202 63.100 0.020 0.000 0.780 223 P CB 1.210 32.942 31.700 0.054 0.000 0.901 224 K N 1.512 121.797 120.400 -0.192 0.000 2.435 224 K HA 0.574 4.894 4.320 0.000 0.000 0.251 224 K C -1.101 175.272 176.600 -0.378 0.000 0.954 224 K CA -0.592 55.636 56.287 -0.098 0.000 0.820 224 K CB 1.857 34.399 32.500 0.070 0.000 1.292 224 K HN 0.363 nan 8.250 nan 0.000 0.436 225 Y N 0.759 121.144 120.300 0.142 0.000 2.442 225 Y HA 0.426 4.976 4.550 0.000 0.000 0.344 225 Y C -0.879 175.064 175.900 0.072 0.000 0.976 225 Y CA -1.072 57.105 58.100 0.128 0.000 1.040 225 Y CB 1.569 40.064 38.460 0.058 0.000 1.228 225 Y HN 0.326 nan 8.280 nan 0.000 0.451 226 L N 4.386 125.681 121.223 0.119 0.000 2.282 226 L HA 0.500 4.840 4.340 0.000 0.000 0.288 226 L C -0.725 176.118 176.870 -0.045 0.000 1.033 226 L CA -0.263 54.472 54.840 -0.174 0.000 0.807 226 L CB 0.760 42.366 42.059 -0.754 0.000 1.209 226 L HN 0.696 nan 8.230 nan 0.000 0.423 227 N N 2.667 121.362 118.700 -0.009 0.000 2.392 227 N HA 0.283 5.023 4.740 0.000 0.000 0.283 227 N C -0.770 174.748 175.510 0.013 0.000 1.003 227 N CA -0.239 52.819 53.050 0.012 0.000 0.892 227 N CB 1.675 40.192 38.487 0.051 0.000 1.193 227 N HN 0.683 nan 8.380 nan 0.000 0.487 228 S N 2.651 118.328 115.700 -0.039 0.000 2.664 228 S HA 0.118 4.588 4.470 0.000 0.000 0.245 228 S C 1.169 175.606 174.600 -0.270 0.000 1.019 228 S CA -0.404 57.742 58.200 -0.090 0.000 0.996 228 S CB 0.433 63.648 63.200 0.026 0.000 0.878 228 S HN 0.624 nan 8.310 nan 0.000 0.493 229 Q N 0.336 119.890 119.800 -0.410 0.000 2.187 229 Q HA 0.023 4.363 4.340 0.000 0.000 0.199 229 Q C -0.383 175.091 176.000 -0.876 0.000 0.957 229 Q CA 0.979 56.321 55.803 -0.768 0.000 0.857 229 Q CB 0.002 28.020 28.738 -1.200 0.000 0.929 229 Q HN 0.656 nan 8.270 nan 0.000 0.453 230 Y N -0.327 119.884 120.300 -0.147 0.000 2.473 230 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 230 Y C 0.598 176.357 175.900 -0.235 0.000 0.932 230 Y CA -0.251 57.733 58.100 -0.193 0.000 1.124 230 Y CB 0.732 39.109 38.460 -0.138 0.000 1.162 230 Y HN 0.157 nan 8.280 nan 0.000 0.629 231 G N -0.154 108.492 108.800 -0.256 0.000 2.660 231 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 231 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 231 G C -1.420 173.328 174.900 -0.254 0.000 1.345 231 G CA -1.051 43.874 45.100 -0.292 0.000 0.877 231 G HN 0.118 nan 8.290 nan 0.000 0.549 232 Y N 1.350 121.610 120.300 -0.066 0.000 2.341 232 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 232 Y C 0.899 176.671 175.900 -0.212 0.000 1.014 232 Y CA -0.374 57.596 58.100 -0.217 0.000 1.111 232 Y CB 1.894 40.086 38.460 -0.447 0.000 1.194 232 Y HN 0.590 nan 8.280 nan 0.000 0.462 233 Q N 3.496 123.339 119.800 0.072 0.000 2.331 233 Q HA 0.612 4.952 4.340 0.000 0.000 0.272 233 Q C -1.411 174.614 176.000 0.042 0.000 1.062 233 Q CA -0.696 55.133 55.803 0.044 0.000 0.806 233 Q CB 2.988 31.757 28.738 0.052 0.000 1.312 233 Q HN 0.608 nan 8.270 nan 0.000 0.431 234 I N 2.275 122.882 120.570 0.063 0.000 2.355 234 I HA 0.352 4.522 4.170 0.000 0.000 0.288 234 I C -0.575 175.569 176.117 0.046 0.000 0.999 234 I CA -0.957 60.395 61.300 0.086 0.000 1.163 234 I CB 1.637 39.752 38.000 0.191 0.000 1.316 234 I HN 0.238 nan 8.210 nan 0.000 0.454 235 V N 5.549 125.500 119.914 0.061 0.000 2.439 235 V HA 0.580 4.700 4.120 0.000 0.000 0.282 235 V C 0.435 176.571 176.094 0.069 0.000 1.039 235 V CA -0.490 61.812 62.300 0.002 0.000 0.913 235 V CB 1.484 33.298 31.823 -0.016 0.000 0.983 235 V HN 0.826 nan 8.190 nan 0.000 0.460 236 A N 7.252 130.033 122.820 -0.065 0.000 2.508 236 A HA 0.746 5.066 4.320 0.000 0.000 0.336 236 A C -2.705 174.739 177.584 -0.233 0.000 1.360 236 A CA -1.694 50.305 52.037 -0.062 0.000 0.841 236 A CB 0.492 19.441 19.000 -0.085 0.000 1.136 236 A HN 0.627 nan 8.150 nan 0.000 0.489 237 P HA 0.162 nan 4.420 nan 0.000 0.268 237 P C -0.019 177.328 177.300 0.079 0.000 1.204 237 P CA 0.182 63.255 63.100 -0.046 0.000 0.768 237 P CB 0.329 32.076 31.700 0.079 0.000 0.842 238 F N 1.214 121.120 119.950 -0.074 0.000 2.514 238 F HA 0.169 4.696 4.527 0.000 0.000 0.281 238 F C 0.767 176.603 175.800 0.061 0.000 1.060 238 F CA 0.347 58.239 58.000 -0.179 0.000 1.397 238 F CB -0.038 38.496 39.000 -0.777 0.000 1.129 238 F HN -0.017 nan 8.300 nan 0.000 0.620 239 V N 0.873 120.880 119.914 0.155 0.000 2.577 239 V HA 0.510 4.630 4.120 0.000 0.000 0.303 239 V C -0.019 176.014 176.094 -0.101 0.000 1.042 239 V CA -0.590 61.731 62.300 0.035 0.000 0.872 239 V CB 1.657 33.328 31.823 -0.254 0.000 0.998 239 V HN 0.290 nan 8.190 nan 0.000 0.423 240 T N 1.393 115.905 114.554 -0.070 0.000 2.807 240 T HA 0.710 5.060 4.350 0.000 0.000 0.277 240 T C 1.272 175.909 174.700 -0.106 0.000 1.006 240 T CA 0.071 62.115 62.100 -0.093 0.000 1.006 240 T CB 1.887 70.730 68.868 -0.042 0.000 1.274 240 T HN 0.723 nan 8.240 nan 0.000 0.569 241 A N 0.363 123.139 122.820 -0.073 0.000 1.978 241 A HA 0.009 4.329 4.320 0.000 0.000 0.220 241 A C 2.332 179.910 177.584 -0.010 0.000 1.170 241 A CA 2.378 54.389 52.037 -0.044 0.000 0.636 241 A CB -1.889 17.099 19.000 -0.020 0.000 0.810 241 A HN 0.904 nan 8.150 nan 0.000 0.448 242 T N -0.116 114.435 114.554 -0.004 0.000 2.684 242 T HA -0.180 4.170 4.350 0.000 0.000 0.267 242 T C 2.057 176.785 174.700 0.046 0.000 1.036 242 T CA 2.062 64.171 62.100 0.016 0.000 1.148 242 T CB -0.220 68.651 68.868 0.004 0.000 0.863 242 T HN 0.629 nan 8.240 nan 0.000 0.436 243 Q N 0.390 120.230 119.800 0.066 0.000 2.250 243 Q HA 0.378 4.719 4.340 0.000 0.000 0.200 243 Q C 2.432 178.578 176.000 0.242 0.000 0.941 243 Q CA 1.044 56.958 55.803 0.185 0.000 0.872 243 Q CB -0.371 28.550 28.738 0.305 0.000 0.965 243 Q HN 0.505 nan 8.270 nan 0.000 0.480 244 A N -0.155 122.698 122.820 0.055 0.000 1.897 244 A HA -0.147 4.173 4.320 0.000 0.000 0.215 244 A C 0.863 178.531 177.584 0.140 0.000 1.181 244 A CA 0.767 52.821 52.037 0.027 0.000 0.620 244 A CB -0.007 18.794 19.000 -0.332 0.000 0.821 244 A HN 0.247 nan 8.150 nan 0.000 0.443 245 Q N -0.446 119.404 119.800 0.084 0.000 1.932 245 Q HA -0.286 4.054 4.340 0.000 0.000 0.407 245 Q C 0.945 177.003 176.000 0.097 0.000 0.787 245 Q CA 1.927 57.781 55.803 0.084 0.000 0.852 245 Q CB -1.554 27.239 28.738 0.092 0.000 3.472 245 Q HN 0.872 nan 8.270 nan 0.000 0.793 246 D N 0.369 120.830 120.400 0.102 0.000 2.350 246 D HA -0.097 4.543 4.640 0.000 0.000 0.216 246 D C 1.455 177.832 176.300 0.129 0.000 0.968 246 D CA 1.881 55.939 54.000 0.098 0.000 0.894 246 D CB -0.463 40.382 40.800 0.076 0.000 0.909 246 D HN 0.658 nan 8.370 nan 0.000 0.520 247 T N -1.979 112.688 114.554 0.188 0.000 2.995 247 T HA -0.188 4.162 4.350 0.000 0.000 0.269 247 T C 0.972 175.849 174.700 0.295 0.000 1.091 247 T CA 0.595 62.846 62.100 0.252 0.000 1.128 247 T CB -0.619 68.479 68.868 0.383 0.000 0.891 247 T HN 0.154 nan 8.240 nan 0.000 0.492 248 N N 1.335 120.169 118.700 0.223 0.000 2.681 248 N HA -0.176 4.564 4.740 0.000 0.000 0.259 248 N C -0.680 174.978 175.510 0.247 0.000 1.066 248 N CA 0.984 54.137 53.050 0.171 0.000 0.717 248 N CB -1.988 36.581 38.487 0.138 0.000 0.885 248 N HN 0.970 nan 8.380 nan 0.000 0.547 249 Y N -2.358 117.944 120.300 0.003 0.000 2.689 249 Y HA 0.782 5.332 4.550 0.000 0.000 0.333 249 Y C -0.443 175.419 175.900 -0.064 0.000 1.208 249 Y CA -0.440 57.639 58.100 -0.035 0.000 1.055 249 Y CB 0.526 38.951 38.460 -0.058 0.000 1.304 249 Y HN 0.206 nan 8.280 nan 0.000 0.455 250 T N 0.460 114.954 114.554 -0.101 0.000 2.901 250 T HA 0.784 5.134 4.350 0.000 0.000 0.293 250 T C -1.841 172.808 174.700 -0.084 0.000 1.084 250 T CA -0.694 61.283 62.100 -0.205 0.000 1.008 250 T CB 2.070 70.882 68.868 -0.092 0.000 1.170 250 T HN 1.123 nan 8.240 nan 0.000 0.509 251 L N 1.384 122.554 121.223 -0.088 0.000 2.513 251 L HA 0.800 5.141 4.340 0.000 0.000 0.261 251 L C -0.867 175.947 176.870 -0.093 0.000 0.945 251 L CA 0.196 55.013 54.840 -0.037 0.000 0.848 251 L CB 2.057 44.162 42.059 0.077 0.000 1.334 251 L HN 1.335 nan 8.230 nan 0.000 0.407 252 S N 0.643 116.227 115.700 -0.194 0.000 2.661 252 S HA 0.800 5.270 4.470 0.000 0.000 0.268 252 S C -0.742 173.499 174.600 -0.598 0.000 1.162 252 S CA -0.224 57.647 58.200 -0.549 0.000 0.817 252 S CB 1.342 64.359 63.200 -0.306 0.000 1.141 252 S HN 0.922 nan 8.310 nan 0.000 0.477 253 T N -0.662 113.441 114.554 -0.751 0.000 2.929 253 T HA 0.782 5.132 4.350 0.000 0.000 0.284 253 T C -0.381 174.152 174.700 -0.278 0.000 1.014 253 T CA -0.781 61.087 62.100 -0.387 0.000 1.051 253 T CB 0.494 69.220 68.868 -0.237 0.000 1.028 253 T HN 0.663 nan 8.240 nan 0.000 0.485 254 I N 1.976 122.399 120.570 -0.245 0.000 2.418 254 I HA 0.359 4.529 4.170 0.000 0.000 0.287 254 I C -0.113 175.876 176.117 -0.213 0.000 1.008 254 I CA -0.817 60.338 61.300 -0.241 0.000 1.104 254 I CB 2.140 39.919 38.000 -0.368 0.000 1.264 254 I HN 0.640 nan 8.210 nan 0.000 0.438 255 S N 7.250 122.860 115.700 -0.150 0.000 2.525 255 S HA 0.753 5.223 4.470 0.000 0.000 0.290 255 S C -0.390 174.107 174.600 -0.172 0.000 1.152 255 S CA -0.671 57.381 58.200 -0.248 0.000 1.072 255 S CB 1.510 64.644 63.200 -0.109 0.000 1.027 255 S HN 0.459 nan 8.310 nan 0.000 0.500 256 M N 2.172 121.612 119.600 -0.267 0.000 2.446 256 M HA 0.394 4.874 4.480 0.000 0.000 0.294 256 M C -0.038 176.242 176.300 -0.033 0.000 1.158 256 M CA -0.612 54.628 55.300 -0.101 0.000 0.899 256 M CB 2.333 34.900 32.600 -0.055 0.000 1.687 256 M HN 0.697 nan 8.290 nan 0.000 0.455 257 S N 0.360 115.965 115.700 -0.158 0.000 2.686 257 S HA 0.610 5.080 4.470 0.000 0.000 0.270 257 S C 0.290 174.955 174.600 0.107 0.000 1.194 257 S CA -0.553 57.566 58.200 -0.134 0.000 0.990 257 S CB 0.806 63.626 63.200 -0.632 0.000 1.029 257 S HN 0.762 nan 8.310 nan 0.000 0.560 258 T N -0.834 113.882 114.554 0.271 0.000 2.813 258 T HA 0.355 4.705 4.350 0.000 0.000 0.297 258 T C 0.028 174.785 174.700 0.095 0.000 1.036 258 T CA -0.516 61.717 62.100 0.222 0.000 1.044 258 T CB -0.091 68.956 68.868 0.297 0.000 0.993 258 T HN 0.617 nan 8.240 nan 0.000 0.535 259 T N 3.803 118.334 114.554 -0.039 0.000 2.744 259 T HA 0.411 4.761 4.350 0.000 0.000 0.291 259 T C -2.101 172.398 174.700 -0.336 0.000 0.957 259 T CA -0.883 61.085 62.100 -0.219 0.000 1.002 259 T CB 0.672 69.410 68.868 -0.217 0.000 0.919 259 T HN 0.584 nan 8.240 nan 0.000 0.468 260 P HA 0.047 nan 4.420 nan 0.000 0.267 260 P C 1.012 178.077 177.300 -0.392 0.000 1.200 260 P CA -0.120 62.588 63.100 -0.654 0.000 0.772 260 P CB 0.694 31.738 31.700 -1.092 0.000 0.855 261 S N 1.110 116.642 115.700 -0.280 0.000 2.419 261 S HA -0.168 4.302 4.470 0.000 0.000 0.235 261 S C 1.497 175.973 174.600 -0.207 0.000 1.019 261 S CA 1.743 59.819 58.200 -0.206 0.000 0.982 261 S CB -1.625 61.492 63.200 -0.138 0.000 0.789 261 S HN 0.665 nan 8.310 nan 0.000 0.490 262 T N -0.994 113.418 114.554 -0.238 0.000 3.113 262 T HA 0.321 4.671 4.350 0.000 0.000 0.256 262 T C 0.402 174.973 174.700 -0.216 0.000 1.131 262 T CA -0.140 61.837 62.100 -0.204 0.000 1.074 262 T CB -0.296 68.454 68.868 -0.196 0.000 0.944 262 T HN 0.204 nan 8.240 nan 0.000 0.516 263 V N 2.362 122.119 119.914 -0.261 0.000 2.398 263 V HA 0.346 4.466 4.120 0.000 0.000 0.286 263 V C 0.319 176.289 176.094 -0.205 0.000 1.026 263 V CA -0.800 61.358 62.300 -0.237 0.000 0.868 263 V CB 1.404 33.052 31.823 -0.291 0.000 0.982 263 V HN 0.319 nan 8.190 nan 0.000 0.443 264 T N 4.578 119.032 114.554 -0.167 0.000 2.851 264 T HA 0.241 4.591 4.350 0.000 0.000 0.298 264 T C 0.153 174.741 174.700 -0.187 0.000 0.977 264 T CA -0.129 61.868 62.100 -0.172 0.000 1.126 264 T CB 1.012 69.787 68.868 -0.154 0.000 0.916 264 T HN 0.392 nan 8.240 nan 0.000 0.529 265 V N 8.228 128.008 119.914 -0.223 0.000 2.479 265 V HA 0.152 4.272 4.120 0.000 0.000 0.281 265 V C -1.439 174.457 176.094 -0.330 0.000 1.031 265 V CA -1.340 60.806 62.300 -0.257 0.000 1.038 265 V CB 0.086 31.778 31.823 -0.218 0.000 0.981 265 V HN 0.757 nan 8.190 nan 0.000 0.478 266 P HA 0.198 nan 4.420 nan 0.000 0.275 266 P C -0.291 176.561 177.300 -0.748 0.000 1.228 266 P CA -0.211 62.435 63.100 -0.756 0.000 0.786 266 P CB 0.649 31.518 31.700 -1.384 0.000 0.927 267 T N 2.516 116.652 114.554 -0.696 0.000 2.837 267 T HA 0.360 4.710 4.350 0.000 0.000 0.285 267 T C -0.653 173.558 174.700 -0.814 0.000 0.984 267 T CA 0.056 61.822 62.100 -0.558 0.000 1.049 267 T CB 0.311 68.981 68.868 -0.329 0.000 0.947 267 T HN 0.335 nan 8.240 nan 0.000 0.472 268 W N 1.103 122.055 121.300 -0.579 0.000 2.761 268 W HA 0.626 5.286 4.660 0.000 0.000 0.340 268 W C 0.149 176.371 176.519 -0.495 0.000 1.072 268 W CA -0.742 56.187 57.345 -0.693 0.000 1.215 268 W CB 1.640 30.560 29.460 -0.900 0.000 1.420 268 W HN 0.484 nan 8.180 nan 0.000 0.519 269 S N 2.747 118.268 115.700 -0.298 0.000 2.750 269 S HA 0.628 5.098 4.470 0.000 0.000 0.276 269 S C -1.485 172.993 174.600 -0.203 0.000 1.165 269 S CA -0.598 57.551 58.200 -0.084 0.000 1.047 269 S CB -0.147 63.036 63.200 -0.028 0.000 1.056 269 S HN 0.261 nan 8.310 nan 0.000 0.481 270 F N 4.021 124.127 119.950 0.260 0.000 2.483 270 F HA 0.510 5.037 4.527 0.000 0.000 0.329 270 F C -1.412 174.475 175.800 0.145 0.000 1.064 270 F CA -1.999 56.123 58.000 0.203 0.000 0.986 270 F CB 0.985 40.120 39.000 0.225 0.000 1.218 270 F HN 0.331 nan 8.300 nan 0.000 0.484 271 P HA -0.006 nan 4.420 nan 0.000 0.215 271 P C 0.325 177.740 177.300 0.191 0.000 1.153 271 P CA 1.005 64.232 63.100 0.211 0.000 0.853 271 P CB 0.125 31.934 31.700 0.182 0.000 0.788 272 G N -1.306 107.620 108.800 0.210 0.000 2.471 272 G HA2 0.576 4.536 3.960 0.000 0.000 0.332 272 G HA3 0.576 4.536 3.960 0.000 0.000 0.332 272 G C -0.768 174.206 174.900 0.124 0.000 1.176 272 G CA -0.277 44.915 45.100 0.152 0.000 0.949 272 G HN 0.236 nan 8.290 nan 0.000 0.488 273 A N -0.972 121.896 122.820 0.081 0.000 2.466 273 A HA 0.513 4.833 4.320 0.000 0.000 0.238 273 A C 0.788 178.407 177.584 0.058 0.000 1.074 273 A CA 0.509 52.532 52.037 -0.024 0.000 0.774 273 A CB -0.557 18.439 19.000 -0.007 0.000 1.015 273 A HN 1.977 nan 8.150 nan 0.000 0.498 274 C N -0.887 118.312 119.300 -0.168 0.000 3.236 274 C HA 1.021 5.481 4.460 0.000 0.000 0.312 274 C C -0.173 174.622 174.990 -0.324 0.000 1.374 274 C CA -0.080 58.792 59.018 -0.243 0.000 1.455 274 C CB 0.957 28.500 27.740 -0.328 0.000 1.834 274 C HN 2.191 nan 8.230 nan 0.000 0.460 275 A N 0.587 123.133 122.820 -0.457 0.000 2.612 275 A HA 0.955 5.275 4.320 0.000 0.000 0.293 275 A C -1.230 176.157 177.584 -0.330 0.000 1.075 275 A CA -0.385 51.444 52.037 -0.346 0.000 0.680 275 A CB 1.111 20.091 19.000 -0.033 0.000 1.279 275 A HN 2.208 nan 8.150 nan 0.000 0.411 276 F N -0.900 118.876 119.950 -0.289 0.000 2.613 276 F HA 0.808 5.335 4.527 0.000 0.000 0.310 276 F C -0.738 174.926 175.800 -0.227 0.000 1.085 276 F CA -0.725 57.130 58.000 -0.242 0.000 0.945 276 F CB 1.892 40.807 39.000 -0.142 0.000 1.298 276 F HN 0.656 nan 8.300 nan 0.000 0.455 277 Q N 2.737 122.538 119.800 0.002 0.000 2.341 277 Q HA 0.570 4.910 4.340 0.000 0.000 0.268 277 Q C -1.470 174.532 176.000 0.002 0.000 1.013 277 Q CA -0.934 54.804 55.803 -0.109 0.000 0.798 277 Q CB 2.193 30.817 28.738 -0.189 0.000 1.253 277 Q HN 0.819 nan 8.270 nan 0.000 0.457 278 V N 4.690 124.617 119.914 0.022 0.000 2.599 278 V HA -0.086 4.034 4.120 0.000 0.000 0.300 278 V C 0.798 176.865 176.094 -0.044 0.000 1.034 278 V CA 0.429 62.738 62.300 0.016 0.000 1.115 278 V CB 1.152 32.985 31.823 0.016 0.000 0.934 278 V HN 0.887 nan 8.190 nan 0.000 0.485 279 Q N 2.685 122.487 119.800 0.004 0.000 2.387 279 Q HA 0.232 4.572 4.340 0.000 0.000 0.208 279 Q C 0.677 176.724 176.000 0.078 0.000 0.935 279 Q CA 0.593 56.433 55.803 0.062 0.000 0.891 279 Q CB 0.693 29.529 28.738 0.163 0.000 1.007 279 Q HN 0.885 nan 8.270 nan 0.000 0.548 280 E N -0.969 119.282 120.200 0.084 0.000 2.314 280 E HA 0.469 4.819 4.350 0.000 0.000 0.272 280 E C -0.480 176.174 176.600 0.090 0.000 0.884 280 E CA 0.006 56.479 56.400 0.121 0.000 0.753 280 E CB 1.554 31.385 29.700 0.219 0.000 1.213 280 E HN 0.231 nan 8.360 nan 0.000 0.432 281 G N 2.880 111.739 108.800 0.100 0.000 2.512 281 G HA2 -0.161 3.799 3.960 0.000 0.000 0.210 281 G HA3 -0.161 3.799 3.960 0.000 0.000 0.210 281 G C -1.055 173.870 174.900 0.042 0.000 1.295 281 G CA -0.515 44.635 45.100 0.083 0.000 0.934 281 G HN 0.578 nan 8.290 nan 0.000 0.554 282 R N -0.911 119.604 120.500 0.024 0.000 2.518 282 R HA 0.564 4.904 4.340 0.000 0.000 0.296 282 R C -1.163 175.123 176.300 -0.022 0.000 1.080 282 R CA -0.688 55.415 56.100 0.005 0.000 0.922 282 R CB 2.312 32.615 30.300 0.006 0.000 1.184 282 R HN 0.510 nan 8.270 nan 0.000 0.445 283 V N 3.709 123.608 119.914 -0.025 0.000 2.487 283 V HA 0.351 4.471 4.120 0.000 0.000 0.298 283 V C -0.021 176.023 176.094 -0.082 0.000 1.028 283 V CA -0.901 61.367 62.300 -0.054 0.000 0.860 283 V CB 2.205 34.021 31.823 -0.012 0.000 0.991 283 V HN 0.422 nan 8.190 nan 0.000 0.427 284 V N 5.447 125.177 119.914 -0.306 0.000 2.465 284 V HA 0.481 4.601 4.120 0.000 0.000 0.279 284 V C -0.050 175.959 176.094 -0.142 0.000 1.045 284 V CA -0.353 61.736 62.300 -0.351 0.000 0.938 284 V CB 1.778 33.089 31.823 -0.853 0.000 0.986 284 V HN 0.606 nan 8.190 nan 0.000 0.467 285 V N 5.436 125.374 119.914 0.040 0.000 2.604 285 V HA 0.534 4.654 4.120 0.000 0.000 0.305 285 V C -0.490 175.705 176.094 0.168 0.000 1.043 285 V CA -0.330 62.089 62.300 0.197 0.000 0.888 285 V CB 1.868 33.843 31.823 0.254 0.000 0.995 285 V HN 0.991 nan 8.190 nan 0.000 0.429 286 Q N 6.188 126.136 119.800 0.246 0.000 2.394 286 Q HA 0.552 4.892 4.340 0.000 0.000 0.261 286 Q C -1.565 174.602 176.000 0.279 0.000 1.023 286 Q CA -0.441 55.495 55.803 0.222 0.000 0.720 286 Q CB 1.386 30.242 28.738 0.197 0.000 1.241 286 Q HN 0.793 nan 8.270 nan 0.000 0.483 287 I N 3.557 124.281 120.570 0.257 0.000 2.354 287 I HA 0.499 4.669 4.170 0.000 0.000 0.292 287 I C 1.081 177.383 176.117 0.309 0.000 0.989 287 I CA -0.217 61.249 61.300 0.277 0.000 1.188 287 I CB 1.490 39.575 38.000 0.142 0.000 1.342 287 I HN 0.934 nan 8.210 nan 0.000 0.457 288 G N 5.690 114.646 108.800 0.260 0.000 2.622 288 G HA2 -0.369 3.591 3.960 0.000 0.000 0.307 288 G HA3 -0.369 3.591 3.960 0.000 0.000 0.307 288 G C 0.348 175.324 174.900 0.127 0.000 1.226 288 G CA 0.776 45.994 45.100 0.197 0.000 0.997 288 G HN 0.878 nan 8.290 nan 0.000 0.551 289 D N -0.192 120.222 120.400 0.023 0.000 2.368 289 D HA 0.334 4.974 4.640 0.000 0.000 0.218 289 D C 0.439 176.673 176.300 -0.110 0.000 1.112 289 D CA -0.181 53.781 54.000 -0.063 0.000 0.834 289 D CB -0.229 40.497 40.800 -0.123 0.000 0.953 289 D HN 0.502 nan 8.370 nan 0.000 0.505 290 Y N 1.327 121.667 120.300 0.068 0.000 2.300 290 Y HA 0.485 5.035 4.550 0.000 0.000 0.328 290 Y C 1.275 177.213 175.900 0.063 0.000 1.270 290 Y CA -1.051 57.087 58.100 0.064 0.000 1.352 290 Y CB 0.673 39.173 38.460 0.068 0.000 1.286 290 Y HN -0.009 nan 8.280 nan 0.000 0.536 291 A N 1.455 124.417 122.820 0.236 0.000 2.445 291 A HA 0.500 4.820 4.320 0.000 0.000 0.242 291 A C 0.101 177.771 177.584 0.143 0.000 1.075 291 A CA -0.234 51.893 52.037 0.150 0.000 0.777 291 A CB -0.507 18.566 19.000 0.120 0.000 1.013 291 A HN 0.878 nan 8.150 nan 0.000 0.493 292 A N 2.324 125.216 122.820 0.121 0.000 2.546 292 A HA 0.497 4.817 4.320 0.000 0.000 0.243 292 A C 0.533 178.163 177.584 0.077 0.000 1.063 292 A CA 0.674 52.777 52.037 0.111 0.000 0.757 292 A CB -0.354 18.724 19.000 0.130 0.000 0.991 292 A HN 0.887 nan 8.150 nan 0.000 0.503 293 T N 2.349 116.933 114.554 0.050 0.000 2.886 293 T HA 0.391 4.741 4.350 0.000 0.000 0.292 293 T C -0.577 174.121 174.700 -0.004 0.000 1.012 293 T CA -0.467 61.649 62.100 0.026 0.000 0.982 293 T CB 1.413 70.293 68.868 0.020 0.000 1.018 293 T HN 0.760 nan 8.240 nan 0.000 0.451 294 E N 2.616 122.811 120.200 -0.008 0.000 2.197 294 E HA 0.500 4.850 4.350 0.000 0.000 0.281 294 E C -1.240 175.353 176.600 -0.012 0.000 0.995 294 E CA -0.668 55.718 56.400 -0.024 0.000 0.808 294 E CB 0.601 30.291 29.700 -0.017 0.000 1.093 294 E HN 0.276 nan 8.360 nan 0.000 0.394 295 L N 3.366 124.586 121.223 -0.006 0.000 2.329 295 L HA 0.584 4.924 4.340 0.000 0.000 0.279 295 L C 0.525 177.394 176.870 -0.002 0.000 1.014 295 L CA -0.138 54.697 54.840 -0.009 0.000 0.814 295 L CB 1.952 44.013 42.059 0.003 0.000 1.257 295 L HN 0.668 nan 8.230 nan 0.000 0.424 296 G N -0.062 108.729 108.800 -0.014 0.000 3.107 296 G HA2 0.502 4.462 3.960 0.000 0.000 0.232 296 G HA3 0.502 4.462 3.960 0.000 0.000 0.232 296 G C -0.705 174.170 174.900 -0.042 0.000 1.339 296 G CA -0.332 44.764 45.100 -0.006 0.000 1.033 296 G HN 0.621 nan 8.290 nan 0.000 0.567 297 S N -1.016 114.667 115.700 -0.028 0.000 2.575 297 S HA 0.378 4.848 4.470 0.000 0.000 0.295 297 S C 1.446 175.855 174.600 -0.318 0.000 1.267 297 S CA 0.831 58.974 58.200 -0.095 0.000 1.074 297 S CB 0.457 63.653 63.200 -0.007 0.000 0.829 297 S HN 2.538 nan 8.310 nan 0.000 0.497 298 G N 2.380 110.868 108.800 -0.520 0.000 2.205 298 G HA2 -0.230 3.730 3.960 0.000 0.000 0.261 298 G HA3 -0.230 3.730 3.960 0.000 0.000 0.261 298 G C -0.229 174.267 174.900 -0.674 0.000 0.980 298 G CA 0.244 44.708 45.100 -1.059 0.000 0.632 298 G HN 0.793 nan 8.290 nan 0.000 0.533 299 D N 0.077 120.253 120.400 -0.373 0.000 2.372 299 D HA 0.509 5.149 4.640 0.000 0.000 0.243 299 D C 0.413 176.506 176.300 -0.346 0.000 1.121 299 D CA 0.140 53.964 54.000 -0.294 0.000 0.898 299 D CB 1.838 42.542 40.800 -0.160 0.000 1.202 299 D HN 0.188 nan 8.370 nan 0.000 0.428 300 V N 0.837 120.523 119.914 -0.381 0.000 2.604 300 V HA 0.682 4.802 4.120 0.000 0.000 0.305 300 V C -0.110 175.689 176.094 -0.492 0.000 1.043 300 V CA -0.851 61.189 62.300 -0.432 0.000 0.888 300 V CB 1.751 33.351 31.823 -0.371 0.000 0.995 300 V HN 0.685 nan 8.190 nan 0.000 0.429 301 A N 4.257 126.603 122.820 -0.790 0.000 2.342 301 A HA 0.882 5.202 4.320 0.000 0.000 0.323 301 A C -1.341 175.814 177.584 -0.715 0.000 1.125 301 A CA -0.422 51.133 52.037 -0.805 0.000 0.785 301 A CB 1.135 19.488 19.000 -1.078 0.000 1.221 301 A HN 0.819 nan 8.150 nan 0.000 0.463 302 F N 2.626 122.074 119.950 -0.836 0.000 2.493 302 F HA 0.742 5.269 4.527 0.000 0.000 0.329 302 F C -1.294 174.190 175.800 -0.526 0.000 1.126 302 F CA -1.010 56.557 58.000 -0.723 0.000 0.937 302 F CB 1.361 39.726 39.000 -1.059 0.000 1.146 302 F HN 0.346 nan 8.300 nan 0.000 0.442 303 I N 8.149 127.936 120.570 -1.306 0.000 2.410 303 I HA 0.409 4.579 4.170 0.000 0.000 0.286 303 I C -2.391 173.118 176.117 -1.013 0.000 1.009 303 I CA -2.291 58.437 61.300 -0.953 0.000 1.111 303 I CB 1.482 38.941 38.000 -0.901 0.000 1.262 303 I HN 0.418 nan 8.210 nan 0.000 0.443 304 P HA 0.130 nan 4.420 nan 0.000 0.269 304 P C 0.348 177.594 177.300 -0.089 0.000 1.215 304 P CA -0.286 62.667 63.100 -0.245 0.000 0.780 304 P CB 0.526 32.259 31.700 0.055 0.000 0.898 305 G N 0.779 109.584 108.800 0.009 0.000 2.432 305 G HA2 0.323 4.283 3.960 0.000 0.000 0.239 305 G HA3 0.323 4.283 3.960 0.000 0.000 0.239 305 G C 1.000 175.971 174.900 0.118 0.000 1.291 305 G CA 0.265 45.427 45.100 0.104 0.000 0.863 305 G HN 0.873 nan 8.290 nan 0.000 0.560 306 G N -0.183 108.708 108.800 0.151 0.000 2.179 306 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 306 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 306 G C 0.237 175.212 174.900 0.125 0.000 0.977 306 G CA 0.368 45.542 45.100 0.124 0.000 0.641 306 G HN 1.295 nan 8.290 nan 0.000 0.533 307 V N 1.279 121.283 119.914 0.150 0.000 2.435 307 V HA 0.431 4.551 4.120 0.000 0.000 0.290 307 V C 0.540 176.792 176.094 0.262 0.000 1.030 307 V CA -0.841 61.558 62.300 0.164 0.000 0.881 307 V CB 1.675 33.576 31.823 0.130 0.000 0.983 307 V HN 0.390 nan 8.190 nan 0.000 0.445 308 E N 4.490 124.820 120.200 0.217 0.000 2.373 308 E HA 0.487 4.837 4.350 0.000 0.000 0.267 308 E C -0.905 175.922 176.600 0.378 0.000 1.032 308 E CA 0.044 56.578 56.400 0.224 0.000 0.889 308 E CB 0.924 30.680 29.700 0.093 0.000 0.984 308 E HN 0.566 nan 8.360 nan 0.000 0.425 309 F N -0.607 119.436 119.950 0.155 0.000 2.686 309 F HA 0.636 5.163 4.527 0.000 0.000 0.311 309 F C -1.401 174.555 175.800 0.260 0.000 1.128 309 F CA -1.308 56.813 58.000 0.201 0.000 0.946 309 F CB 1.242 40.377 39.000 0.225 0.000 1.336 309 F HN 0.106 nan 8.300 nan 0.000 0.457 310 K N 1.178 121.747 120.400 0.283 0.000 2.469 310 K HA 0.628 4.948 4.320 0.000 0.000 0.254 310 K C -2.007 174.826 176.600 0.387 0.000 0.939 310 K CA -0.915 55.471 56.287 0.165 0.000 0.812 310 K CB 2.906 35.456 32.500 0.083 0.000 1.301 310 K HN 0.795 nan 8.250 nan 0.000 0.433 311 Y N -0.492 119.941 120.300 0.221 0.000 2.562 311 Y HA 0.716 5.266 4.550 0.000 0.000 0.345 311 Y C -1.377 174.615 175.900 0.153 0.000 1.045 311 Y CA -1.376 56.818 58.100 0.157 0.000 1.028 311 Y CB 1.143 39.690 38.460 0.144 0.000 1.297 311 Y HN 0.658 nan 8.280 nan 0.000 0.463 312 Y N -0.926 119.407 120.300 0.056 0.000 2.656 312 Y HA 0.698 5.248 4.550 0.000 0.000 0.334 312 Y C -1.358 174.570 175.900 0.046 0.000 1.179 312 Y CA -1.521 56.549 58.100 -0.051 0.000 1.050 312 Y CB 1.241 39.639 38.460 -0.103 0.000 1.308 312 Y HN 0.783 nan 8.280 nan 0.000 0.456 313 S N 0.990 116.803 115.700 0.187 0.000 2.457 313 S HA 0.243 4.713 4.470 0.000 0.000 0.289 313 S C 0.544 175.252 174.600 0.180 0.000 1.163 313 S CA -0.260 57.999 58.200 0.097 0.000 1.078 313 S CB 1.102 64.347 63.200 0.075 0.000 0.987 313 S HN 0.826 nan 8.310 nan 0.000 0.482 314 E N 4.625 124.871 120.200 0.077 0.000 2.122 314 E HA 0.273 4.623 4.350 0.000 0.000 0.190 314 E C 0.740 177.324 176.600 -0.027 0.000 0.977 314 E CA 0.743 57.194 56.400 0.085 0.000 0.820 314 E CB -0.116 29.610 29.700 0.043 0.000 0.770 314 E HN 0.760 nan 8.360 nan 0.000 0.462 315 A N -0.379 122.436 122.820 -0.008 0.000 2.366 315 A HA 0.116 4.436 4.320 0.000 0.000 0.249 315 A C 0.121 177.746 177.584 0.068 0.000 1.084 315 A CA -0.201 51.828 52.037 -0.014 0.000 0.794 315 A CB -0.118 18.929 19.000 0.078 0.000 1.034 315 A HN 0.324 nan 8.150 nan 0.000 0.491 316 Y N -0.215 120.216 120.300 0.220 0.000 2.403 316 Y HA 0.044 4.594 4.550 0.000 0.000 0.291 316 Y C 0.447 176.610 175.900 0.438 0.000 1.143 316 Y CA 1.584 59.857 58.100 0.288 0.000 1.257 316 Y CB -0.231 38.376 38.460 0.245 0.000 0.984 316 Y HN 0.511 nan 8.280 nan 0.000 0.550 317 F N -0.653 119.503 119.950 0.342 0.000 2.588 317 F HA 0.584 5.111 4.527 0.000 0.000 0.318 317 F C -0.823 175.095 175.800 0.197 0.000 1.155 317 F CA -0.941 57.249 58.000 0.318 0.000 0.967 317 F CB 1.193 40.339 39.000 0.244 0.000 1.236 317 F HN -0.410 nan 8.300 nan 0.000 0.455 318 S N 5.095 120.580 115.700 -0.358 0.000 2.568 318 S HA 0.620 5.090 4.470 0.000 0.000 0.293 318 S C -1.538 172.742 174.600 -0.532 0.000 1.089 318 S CA -0.938 57.099 58.200 -0.272 0.000 0.945 318 S CB 2.188 65.312 63.200 -0.125 0.000 1.077 318 S HN 0.662 nan 8.310 nan 0.000 0.485 319 K N 1.705 121.953 120.400 -0.253 0.000 2.482 319 K HA 0.679 5.000 4.320 0.000 0.000 0.251 319 K C -1.271 175.264 176.600 -0.109 0.000 0.936 319 K CA -0.673 55.498 56.287 -0.193 0.000 0.791 319 K CB 1.426 33.924 32.500 -0.002 0.000 1.213 319 K HN 0.543 nan 8.250 nan 0.000 0.428 320 V N 1.574 121.390 119.914 -0.163 0.000 2.960 320 V HA 0.632 4.752 4.120 0.000 0.000 0.315 320 V C -1.220 174.790 176.094 -0.139 0.000 1.087 320 V CA -1.186 61.034 62.300 -0.133 0.000 0.982 320 V CB 1.636 33.317 31.823 -0.237 0.000 1.039 320 V HN 0.730 nan 8.190 nan 0.000 0.437 321 L N 3.832 124.972 121.223 -0.138 0.000 2.265 321 L HA 0.684 5.024 4.340 0.000 0.000 0.288 321 L C -0.862 175.951 176.870 -0.095 0.000 1.058 321 L CA -0.132 54.571 54.840 -0.228 0.000 0.809 321 L CB 0.767 42.578 42.059 -0.414 0.000 1.179 321 L HN 0.803 nan 8.230 nan 0.000 0.429 322 F N 5.820 125.608 119.950 -0.270 0.000 2.507 322 F HA 0.695 5.223 4.527 0.000 0.000 0.325 322 F C -1.266 174.368 175.800 -0.276 0.000 1.116 322 F CA -0.663 57.187 58.000 -0.251 0.000 0.930 322 F CB 1.746 40.559 39.000 -0.312 0.000 1.146 322 F HN 0.336 nan 8.300 nan 0.000 0.447 323 V N 5.195 124.381 119.914 -1.214 0.000 2.735 323 V HA 0.807 4.927 4.120 0.000 0.000 0.310 323 V C -1.444 173.825 176.094 -1.374 0.000 1.061 323 V CA -0.138 61.518 62.300 -1.072 0.000 0.913 323 V CB 2.045 33.301 31.823 -0.946 0.000 1.005 323 V HN 0.928 nan 8.190 nan 0.000 0.428 324 S N 4.033 119.276 115.700 -0.761 0.000 2.548 324 S HA 0.561 5.031 4.470 0.000 0.000 0.276 324 S C -0.738 173.842 174.600 -0.033 0.000 1.129 324 S CA -0.143 57.817 58.200 -0.400 0.000 0.931 324 S CB 1.882 64.940 63.200 -0.236 0.000 1.068 324 S HN 1.298 nan 8.310 nan 0.000 0.480 325 S N 3.125 118.917 115.700 0.153 0.000 2.523 325 S HA 0.721 5.191 4.470 0.000 0.000 0.275 325 S C 0.532 175.213 174.600 0.135 0.000 1.281 325 S CA 0.928 59.257 58.200 0.215 0.000 1.050 325 S CB -0.278 63.071 63.200 0.248 0.000 0.937 325 S HN 2.126 nan 8.310 nan 0.000 0.492 326 G N 2.704 111.584 108.800 0.133 0.000 2.541 326 G HA2 -0.107 3.853 3.960 0.000 0.000 0.686 326 G HA3 -0.107 3.853 3.960 0.000 0.000 0.686 326 G C 0.285 175.227 174.900 0.069 0.000 1.286 326 G CA -0.015 45.147 45.100 0.103 0.000 0.894 326 G HN 1.572 nan 8.290 nan 0.000 0.575 327 S N -1.866 113.869 115.700 0.059 0.000 2.524 327 S HA 0.346 4.816 4.470 0.000 0.000 0.215 327 S C 0.570 175.187 174.600 0.027 0.000 0.986 327 S CA 1.113 59.330 58.200 0.028 0.000 0.911 327 S CB 0.511 63.728 63.200 0.028 0.000 0.805 327 S HN 0.520 nan 8.310 nan 0.000 0.501 328 D N 1.493 121.929 120.400 0.060 0.000 2.891 328 D HA 0.422 5.062 4.640 0.000 0.000 0.332 328 D C 0.788 177.148 176.300 0.100 0.000 1.369 328 D CA -0.200 53.851 54.000 0.086 0.000 0.827 328 D CB 0.564 41.441 40.800 0.128 0.000 1.141 328 D HN 0.452 nan 8.370 nan 0.000 0.464 329 G N 0.090 108.859 108.800 -0.052 0.000 2.570 329 G HA2 0.077 4.037 3.960 0.000 0.000 0.276 329 G HA3 0.077 4.037 3.960 0.000 0.000 0.276 329 G C 1.051 175.666 174.900 -0.474 0.000 1.346 329 G CA -0.494 44.380 45.100 -0.377 0.000 1.034 329 G HN 0.252 nan 8.290 nan 0.000 0.512 330 L N 0.067 120.752 121.223 -0.897 0.000 2.012 330 L HA -0.089 4.251 4.340 0.000 0.000 0.210 330 L C 2.602 179.075 176.870 -0.662 0.000 1.073 330 L CA 2.964 57.301 54.840 -0.837 0.000 0.748 330 L CB -0.717 40.663 42.059 -1.131 0.000 0.891 330 L HN 0.708 nan 8.230 nan 0.000 0.431 331 D N -1.267 118.705 120.400 -0.713 0.000 2.097 331 D HA -0.298 4.342 4.640 0.000 0.000 0.195 331 D C 2.022 178.170 176.300 -0.253 0.000 0.989 331 D CA 1.580 55.298 54.000 -0.470 0.000 0.827 331 D CB -0.717 39.877 40.800 -0.344 0.000 0.966 331 D HN 0.441 nan 8.370 nan 0.000 0.456 332 Q N 0.593 120.287 119.800 -0.177 0.000 2.124 332 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 332 Q C 1.957 177.915 176.000 -0.072 0.000 0.977 332 Q CA 1.481 57.210 55.803 -0.123 0.000 0.850 332 Q CB -0.600 28.094 28.738 -0.074 0.000 0.901 332 Q HN 0.346 nan 8.270 nan 0.000 0.429 333 N N -0.360 118.328 118.700 -0.019 0.000 2.084 333 N HA -0.148 4.592 4.740 0.000 0.000 0.190 333 N C 1.685 177.250 175.510 0.091 0.000 1.030 333 N CA 1.425 54.538 53.050 0.104 0.000 0.849 333 N CB -0.135 38.513 38.487 0.268 0.000 1.012 333 N HN 0.352 nan 8.380 nan 0.000 0.423 334 L N 0.391 121.620 121.223 0.011 0.000 2.093 334 L HA -0.112 4.228 4.340 0.000 0.000 0.208 334 L C 2.495 179.366 176.870 0.001 0.000 1.085 334 L CA 0.576 55.444 54.840 0.047 0.000 0.755 334 L CB -0.354 41.691 42.059 -0.023 0.000 0.904 334 L HN -0.022 nan 8.230 nan 0.000 0.435 335 V N 0.333 120.193 119.914 -0.090 0.000 2.295 335 V HA -0.310 3.810 4.120 0.000 0.000 0.246 335 V C 1.969 177.989 176.094 -0.122 0.000 1.049 335 V CA 2.297 64.484 62.300 -0.188 0.000 1.024 335 V CB -0.757 30.801 31.823 -0.442 0.000 0.648 335 V HN 0.532 nan 8.190 nan 0.000 0.447 336 N N 0.178 118.830 118.700 -0.081 0.000 2.289 336 N HA -0.105 4.635 4.740 0.000 0.000 0.184 336 N C 1.639 177.156 175.510 0.012 0.000 1.016 336 N CA 1.008 54.040 53.050 -0.031 0.000 0.872 336 N CB -0.226 38.259 38.487 -0.004 0.000 0.973 336 N HN 0.541 nan 8.380 nan 0.000 0.433 337 G N -0.456 108.364 108.800 0.033 0.000 3.042 337 G HA2 0.247 4.207 3.960 0.000 0.000 0.212 337 G HA3 0.247 4.207 3.960 0.000 0.000 0.212 337 G C 0.505 175.417 174.900 0.020 0.000 1.166 337 G CA 0.006 45.126 45.100 0.034 0.000 0.767 337 G HN 0.290 nan 8.290 nan 0.000 0.546 338 G N -0.105 108.719 108.800 0.040 0.000 3.008 338 G HA2 0.641 4.601 3.960 0.000 0.000 0.181 338 G HA3 0.641 4.601 3.960 0.000 0.000 0.181 338 G C -0.660 174.307 174.900 0.112 0.000 1.309 338 G CA -0.512 44.626 45.100 0.064 0.000 1.009 338 G HN 0.397 nan 8.290 nan 0.000 0.584 339 E N -0.738 119.564 120.200 0.169 0.000 2.408 339 E HA 0.390 4.740 4.350 0.000 0.000 0.275 339 E C -1.241 175.530 176.600 0.287 0.000 0.935 339 E CA -0.755 55.770 56.400 0.208 0.000 0.775 339 E CB 1.879 31.669 29.700 0.151 0.000 1.277 339 E HN 0.388 nan 8.360 nan 0.000 0.455 340 E N 1.112 121.449 120.200 0.229 0.000 2.437 340 E HA 0.018 4.368 4.350 0.000 0.000 0.263 340 E C -1.097 175.604 176.600 0.168 0.000 1.030 340 E CA 0.245 56.663 56.400 0.030 0.000 0.934 340 E CB 0.854 30.543 29.700 -0.019 0.000 0.943 340 E HN 0.379 nan 8.360 nan 0.000 0.444 341 W N 1.717 122.896 121.300 -0.202 0.000 3.274 341 W HA 0.138 4.798 4.660 -0.000 0.000 0.327 341 W C -0.240 176.198 176.519 -0.135 0.000 1.172 341 W CA -0.661 56.612 57.345 -0.120 0.000 1.217 341 W CB 1.842 31.260 29.460 -0.069 0.000 1.376 341 W HN 0.595 nan 8.180 nan 0.000 0.507 342 S N 1.983 117.244 115.700 -0.732 0.000 2.568 342 S HA 0.191 4.661 4.470 0.000 0.000 0.232 342 S C 0.032 174.290 174.600 -0.570 0.000 0.975 342 S CA -0.176 57.706 58.200 -0.530 0.000 0.949 342 S CB 0.602 63.558 63.200 -0.405 0.000 0.829 342 S HN 0.256 nan 8.310 nan 0.000 0.479 343 S N 0.642 115.869 115.700 -0.789 0.000 2.568 343 S HA 0.503 4.973 4.470 0.000 0.000 0.293 343 S C 0.831 175.400 174.600 -0.053 0.000 1.089 343 S CA -0.361 57.591 58.200 -0.413 0.000 0.945 343 S CB 1.759 64.703 63.200 -0.428 0.000 1.077 343 S HN 0.496 nan 8.310 nan 0.000 0.485 344 V N 1.235 121.115 119.914 -0.057 0.000 3.217 344 V HA 0.304 4.424 4.120 0.000 0.000 0.264 344 V C 0.673 176.833 176.094 0.110 0.000 1.135 344 V CA 0.500 62.832 62.300 0.054 0.000 1.142 344 V CB -0.486 31.316 31.823 -0.036 0.000 0.754 344 V HN 0.501 nan 8.190 nan 0.000 0.484 345 S N 1.030 116.749 115.700 0.031 0.000 2.549 345 S HA 0.766 5.236 4.470 0.000 0.000 0.297 345 S C -0.404 174.273 174.600 0.130 0.000 1.115 345 S CA -0.532 57.602 58.200 -0.110 0.000 1.059 345 S CB 1.250 64.287 63.200 -0.272 0.000 1.046 345 S HN 0.521 nan 8.310 nan 0.000 0.506 346 F N 0.642 120.666 119.950 0.124 0.000 2.380 346 F HA 0.716 5.243 4.527 -0.000 0.000 0.319 346 F C -2.530 173.124 175.800 -0.243 0.000 1.113 346 F CA -3.058 54.843 58.000 -0.166 0.000 1.056 346 F CB -1.471 37.338 39.000 -0.318 0.000 1.289 346 F HN 0.239 nan 8.300 nan 0.000 0.515 347 P HA 0.143 nan 4.420 nan 0.000 0.268 347 P C 0.034 177.294 177.300 -0.066 0.000 1.208 347 P CA 0.136 63.135 63.100 -0.170 0.000 0.777 347 P CB 0.782 32.297 31.700 -0.309 0.000 0.875 348 A N 1.860 124.646 122.820 -0.056 0.000 2.119 348 A HA -0.018 4.302 4.320 0.000 0.000 0.217 348 A C 0.497 177.999 177.584 -0.137 0.000 1.153 348 A CA 1.102 53.087 52.037 -0.088 0.000 0.692 348 A CB -0.353 18.598 19.000 -0.082 0.000 0.799 348 A HN 0.519 nan 8.150 nan 0.000 0.458 349 D N -2.184 118.169 120.400 -0.078 0.000 2.457 349 D HA 0.356 4.996 4.640 0.000 0.000 0.240 349 D C -0.637 175.690 176.300 0.044 0.000 1.041 349 D CA -0.470 53.480 54.000 -0.083 0.000 0.861 349 D CB 0.843 41.652 40.800 0.014 0.000 1.394 349 D HN 0.384 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.392 121.300 0.154 0.000 2.388 350 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 350 W CA 0.000 57.367 57.345 0.036 0.000 1.226 350 W CB 0.000 29.417 29.460 -0.072 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535