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 1juh_1_B 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 XPDSSTISTL 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 0.000 174.716 174.600 0.194 0.000 1.055 3 S CA 0.000 58.201 58.200 0.002 0.000 1.107 3 S CB 0.000 63.078 63.200 -0.202 0.000 0.593 4 S N 1.245 117.082 115.700 0.228 0.000 2.562 4 S HA 0.630 5.100 4.470 0.001 0.000 0.275 4 S C 0.930 175.712 174.600 0.304 0.000 1.281 4 S CA -0.602 57.739 58.200 0.235 0.000 1.045 4 S CB 0.220 63.502 63.200 0.137 0.000 0.962 4 S HN 0.657 nan 8.310 nan 0.000 0.503 5 L N 4.130 125.456 121.223 0.172 0.000 2.395 5 L HA 0.176 4.516 4.340 0.001 0.000 0.218 5 L C 0.480 177.368 176.870 0.030 0.000 1.130 5 L CA 0.191 55.010 54.840 -0.035 0.000 0.826 5 L CB -0.106 41.884 42.059 -0.115 0.000 0.941 5 L HN 0.599 nan 8.230 nan 0.000 0.451 6 I N 1.783 122.393 120.570 0.066 0.000 2.618 6 I HA 0.057 4.228 4.170 0.001 0.000 0.284 6 I C 0.171 176.331 176.117 0.072 0.000 1.146 6 I CA 0.467 61.808 61.300 0.068 0.000 1.425 6 I CB 0.504 38.539 38.000 0.058 0.000 1.383 6 I HN -0.168 nan 8.210 nan 0.000 0.562 7 V N 3.983 123.940 119.914 0.073 0.000 3.040 7 V HA 0.551 4.671 4.120 0.001 0.000 0.312 7 V C 0.327 176.459 176.094 0.063 0.000 1.115 7 V CA -0.699 61.621 62.300 0.034 0.000 0.998 7 V CB 2.668 34.449 31.823 -0.071 0.000 1.042 7 V HN 0.630 nan 8.190 nan 0.000 0.433 8 E N 0.487 120.726 120.200 0.065 0.000 2.415 8 E HA 0.279 4.629 4.350 0.001 0.000 0.197 8 E C -0.290 176.395 176.600 0.142 0.000 1.007 8 E CA 0.487 56.961 56.400 0.124 0.000 0.890 8 E CB 0.467 30.248 29.700 0.136 0.000 0.891 8 E HN 0.874 nan 8.360 nan 0.000 0.496 9 D N -0.170 120.269 120.400 0.064 0.000 2.732 9 D HA 0.412 5.052 4.640 0.001 0.000 0.229 9 D C -0.700 175.537 176.300 -0.105 0.000 1.152 9 D CA -0.527 53.501 54.000 0.046 0.000 0.854 9 D CB 2.416 43.259 40.800 0.072 0.000 1.590 9 D HN -0.085 nan 8.370 nan 0.000 0.468 10 A N 2.093 124.832 122.820 -0.134 0.000 2.498 10 A HA 0.412 4.732 4.320 0.001 0.000 0.239 10 A C -2.202 175.135 177.584 -0.411 0.000 1.068 10 A CA -0.565 51.226 52.037 -0.410 0.000 0.766 10 A CB -0.320 18.538 19.000 -0.236 0.000 1.003 10 A HN 0.254 nan 8.150 nan 0.000 0.497 11 P HA 0.088 nan 4.420 nan 0.000 0.270 11 P C -0.211 176.906 177.300 -0.306 0.000 1.223 11 P CA 0.073 62.904 63.100 -0.449 0.000 0.785 11 P CB 0.459 31.760 31.700 -0.665 0.000 0.923 12 D N -0.248 120.081 120.400 -0.118 0.000 2.336 12 D HA -0.005 4.635 4.640 0.001 0.000 0.228 12 D C 0.360 176.703 176.300 0.070 0.000 1.120 12 D CA 0.256 54.248 54.000 -0.015 0.000 0.839 12 D CB -0.541 40.288 40.800 0.049 0.000 0.932 12 D HN 0.522 nan 8.370 nan 0.000 0.509 13 H N -3.063 115.948 119.070 -0.098 0.000 2.932 13 H HA 0.390 4.946 4.556 0.001 0.000 0.307 13 H C -1.436 173.858 175.328 -0.058 0.000 1.391 13 H CA -1.032 54.979 56.048 -0.060 0.000 1.130 13 H CB 0.410 30.168 29.762 -0.007 0.000 1.836 13 H HN -0.220 nan 8.280 nan 0.000 0.522 14 V N 2.353 122.288 119.914 0.035 0.000 2.488 14 V HA 0.382 4.502 4.120 0.001 0.000 0.277 14 V C 0.339 176.528 176.094 0.158 0.000 1.046 14 V CA 0.151 62.490 62.300 0.065 0.000 0.986 14 V CB 0.081 31.992 31.823 0.147 0.000 0.989 14 V HN 0.852 nan 8.190 nan 0.000 0.475 15 R N 4.155 124.766 120.500 0.185 0.000 2.728 15 R HA 0.554 4.894 4.340 0.001 0.000 0.274 15 R C -3.385 173.084 176.300 0.282 0.000 1.032 15 R CA -1.878 54.353 56.100 0.219 0.000 0.866 15 R CB 1.052 31.442 30.300 0.150 0.000 1.263 15 R HN 0.285 nan 8.270 nan 0.000 0.475 16 P HA 0.175 nan 4.420 nan 0.000 0.275 16 P C -1.610 175.623 177.300 -0.112 0.000 1.227 16 P CA -0.050 62.996 63.100 -0.091 0.000 0.781 16 P CB 0.208 31.740 31.700 -0.281 0.000 0.906 17 Y N -0.427 119.770 120.300 -0.172 0.000 2.677 17 Y HA 0.692 5.243 4.550 0.001 0.000 0.334 17 Y C -2.084 173.731 175.900 -0.142 0.000 1.196 17 Y CA -1.364 56.625 58.100 -0.184 0.000 1.059 17 Y CB 0.521 38.911 38.460 -0.116 0.000 1.315 17 Y HN 0.080 nan 8.280 nan 0.000 0.455 18 V N 3.736 123.682 119.914 0.054 0.000 2.656 18 V HA 0.559 4.680 4.120 0.001 0.000 0.307 18 V C -0.929 175.237 176.094 0.121 0.000 1.051 18 V CA -0.775 61.497 62.300 -0.047 0.000 0.893 18 V CB 1.895 33.665 31.823 -0.089 0.000 0.999 18 V HN 0.823 nan 8.190 nan 0.000 0.426 19 I N 4.837 125.459 120.570 0.087 0.000 2.466 19 I HA 0.574 4.744 4.170 0.001 0.000 0.289 19 I C -0.007 176.112 176.117 0.003 0.000 1.026 19 I CA -0.643 60.737 61.300 0.133 0.000 1.078 19 I CB 1.158 39.334 38.000 0.292 0.000 1.249 19 I HN 0.536 nan 8.210 nan 0.000 0.429 20 R N 5.324 125.846 120.500 0.036 0.000 2.694 20 R HA 0.133 4.473 4.340 0.001 0.000 0.268 20 R C -0.033 176.285 176.300 0.029 0.000 1.061 20 R CA -0.267 55.838 56.100 0.007 0.000 1.133 20 R CB 0.200 30.521 30.300 0.036 0.000 1.020 20 R HN 0.705 nan 8.270 nan 0.000 0.475 21 H N 1.900 120.859 119.070 -0.184 0.000 3.094 21 H HA -0.156 4.400 4.556 0.001 0.000 0.320 21 H C 0.009 175.297 175.328 -0.068 0.000 1.000 21 H CA 0.536 56.397 56.048 -0.312 0.000 1.413 21 H CB 0.210 29.726 29.762 -0.410 0.000 1.405 21 H HN 0.505 nan 8.280 nan 0.000 0.586 22 Y N 0.385 120.779 120.300 0.156 0.000 4.668 22 Y HA -0.314 4.236 4.550 0.001 0.000 0.234 22 Y C 0.980 177.024 175.900 0.240 0.000 1.056 22 Y CA 0.583 58.738 58.100 0.092 0.000 2.025 22 Y CB -2.292 36.125 38.460 -0.071 0.000 1.613 22 Y HN 0.405 nan 8.280 nan 0.000 0.653 23 S N 0.009 115.951 115.700 0.403 0.000 2.580 23 S HA -0.041 4.429 4.470 0.001 0.000 0.266 23 S C 1.579 176.395 174.600 0.360 0.000 1.354 23 S CA 0.056 58.492 58.200 0.392 0.000 1.008 23 S CB 0.467 63.850 63.200 0.306 0.000 0.898 23 S HN 0.616 nan 8.310 nan 0.000 0.555 24 H N 1.835 121.056 119.070 0.252 0.000 2.289 24 H HA -0.196 4.360 4.556 0.001 0.000 0.296 24 H C 1.326 176.692 175.328 0.064 0.000 1.091 24 H CA 1.624 57.728 56.048 0.093 0.000 1.274 24 H CB -0.514 29.275 29.762 0.044 0.000 1.364 24 H HN 0.869 nan 8.280 nan 0.000 0.490 25 A N 0.814 123.657 122.820 0.038 0.000 2.640 25 A HA -0.273 4.048 4.320 0.001 0.000 0.300 25 A C 0.854 178.407 177.584 -0.051 0.000 1.499 25 A CA 1.404 53.424 52.037 -0.028 0.000 0.759 25 A CB -2.166 16.726 19.000 -0.180 0.000 1.048 25 A HN 0.823 nan 8.150 nan 0.000 0.450 26 R N -3.653 116.799 120.500 -0.079 0.000 3.502 26 R HA -0.228 4.112 4.340 0.001 0.000 0.266 26 R C 0.633 176.931 176.300 -0.002 0.000 1.077 26 R CA 0.729 56.825 56.100 -0.005 0.000 0.718 26 R CB -2.406 27.956 30.300 0.103 0.000 1.120 26 R HN 2.144 nan 8.270 nan 0.000 0.457 27 A N 0.647 123.198 122.820 -0.448 0.000 2.587 27 A HA 0.284 4.605 4.320 0.001 0.000 0.235 27 A C 0.830 178.440 177.584 0.042 0.000 1.044 27 A CA 0.593 52.505 52.037 -0.208 0.000 0.754 27 A CB 0.280 19.074 19.000 -0.343 0.000 0.968 27 A HN 0.496 nan 8.150 nan 0.000 0.509 28 V N 0.081 120.101 119.914 0.176 0.000 3.078 28 V HA 0.948 5.068 4.120 0.001 0.000 0.311 28 V C -0.173 176.043 176.094 0.204 0.000 1.138 28 V CA -0.093 62.331 62.300 0.206 0.000 1.007 28 V CB 1.759 33.759 31.823 0.295 0.000 1.045 28 V HN 1.372 nan 8.190 nan 0.000 0.432 29 T N -0.516 114.139 114.554 0.168 0.000 2.887 29 T HA 0.810 5.160 4.350 0.001 0.000 0.288 29 T C -0.814 173.992 174.700 0.178 0.000 1.021 29 T CA -0.747 61.454 62.100 0.167 0.000 1.000 29 T CB 1.647 70.572 68.868 0.094 0.000 1.034 29 T HN 1.061 nan 8.240 nan 0.000 0.467 30 V N 3.661 123.710 119.914 0.224 0.000 2.357 30 V HA 0.351 4.472 4.120 0.001 0.000 0.281 30 V C 0.041 176.209 176.094 0.123 0.000 1.015 30 V CA -0.385 62.021 62.300 0.177 0.000 0.827 30 V CB 0.194 32.188 31.823 0.285 0.000 1.018 30 V HN 1.147 nan 8.190 nan 0.000 0.432 31 D N 2.950 123.388 120.400 0.064 0.000 3.845 31 D HA -0.284 4.357 4.640 0.001 0.000 0.144 31 D C 1.696 178.015 176.300 0.032 0.000 0.889 31 D CA 2.378 56.400 54.000 0.037 0.000 1.096 31 D CB -0.707 40.109 40.800 0.026 0.000 0.515 31 D HN 0.758 nan 8.370 nan 0.000 0.525 32 T N -1.337 113.220 114.554 0.005 0.000 3.081 32 T HA 0.069 4.419 4.350 0.001 0.000 0.255 32 T C 0.904 175.550 174.700 -0.090 0.000 1.113 32 T CA 0.564 62.643 62.100 -0.035 0.000 1.082 32 T CB 0.027 68.847 68.868 -0.081 0.000 0.939 32 T HN 0.321 nan 8.240 nan 0.000 0.506 33 Q N 0.952 120.717 119.800 -0.058 0.000 2.288 33 Q HA 0.600 4.940 4.340 0.001 0.000 0.254 33 Q C -1.023 174.891 176.000 -0.142 0.000 0.932 33 Q CA -0.419 55.288 55.803 -0.161 0.000 0.902 33 Q CB 1.868 30.508 28.738 -0.165 0.000 1.203 33 Q HN 0.371 nan 8.270 nan 0.000 0.415 34 L N 3.352 124.438 121.223 -0.228 0.000 2.305 34 L HA 0.433 4.773 4.340 0.001 0.000 0.284 34 L C -1.605 175.059 176.870 -0.344 0.000 1.013 34 L CA -0.740 54.016 54.840 -0.139 0.000 0.819 34 L CB 0.637 42.683 42.059 -0.021 0.000 1.227 34 L HN 0.618 nan 8.230 nan 0.000 0.417 35 Y N 4.333 124.493 120.300 -0.232 0.000 2.330 35 Y HA 0.553 5.103 4.550 0.001 0.000 0.336 35 Y C 0.025 175.459 175.900 -0.776 0.000 1.036 35 Y CA -0.550 57.233 58.100 -0.529 0.000 1.125 35 Y CB 1.426 39.528 38.460 -0.597 0.000 1.194 35 Y HN 0.429 nan 8.280 nan 0.000 0.469 36 R N 2.873 122.867 120.500 -0.844 0.000 2.599 36 R HA 0.470 4.811 4.340 0.001 0.000 0.295 36 R C -1.800 173.749 176.300 -1.251 0.000 0.963 36 R CA -0.869 54.665 56.100 -0.943 0.000 0.883 36 R CB 1.372 31.180 30.300 -0.820 0.000 1.171 36 R HN 0.511 nan 8.270 nan 0.000 0.450 37 F N 3.305 123.043 119.950 -0.354 0.000 2.300 37 F HA 0.274 4.801 4.527 0.001 0.000 0.364 37 F C 0.435 176.144 175.800 -0.152 0.000 1.090 37 F CA -0.621 57.255 58.000 -0.207 0.000 1.200 37 F CB 0.301 39.276 39.000 -0.043 0.000 1.493 37 F HN 0.570 nan 8.300 nan 0.000 0.518 38 Y N 0.750 121.099 120.300 0.081 0.000 2.242 38 Y HA 0.042 4.592 4.550 0.001 0.000 0.291 38 Y C 0.965 176.958 175.900 0.155 0.000 1.137 38 Y CA 0.303 58.464 58.100 0.102 0.000 1.181 38 Y CB -0.166 38.325 38.460 0.052 0.000 0.989 38 Y HN 0.094 nan 8.280 nan 0.000 0.527 39 V N 0.663 120.738 119.914 0.268 0.000 2.577 39 V HA 0.432 4.552 4.120 0.001 0.000 0.303 39 V C -0.030 176.103 176.094 0.065 0.000 1.042 39 V CA -0.705 61.679 62.300 0.139 0.000 0.872 39 V CB 1.662 33.590 31.823 0.175 0.000 0.998 39 V HN 0.226 nan 8.190 nan 0.000 0.423 40 T N 1.021 115.532 114.554 -0.071 0.000 2.841 40 T HA 0.606 4.956 4.350 0.001 0.000 0.276 40 T C 1.300 175.861 174.700 -0.231 0.000 1.003 40 T CA 0.109 62.161 62.100 -0.080 0.000 0.995 40 T CB 1.670 70.504 68.868 -0.057 0.000 1.260 40 T HN 0.687 nan 8.240 nan 0.000 0.581 41 G N 0.623 109.302 108.800 -0.202 0.000 2.433 41 G HA2 -0.011 3.950 3.960 0.001 0.000 0.216 41 G HA3 -0.011 3.950 3.960 0.001 0.000 0.216 41 G C -0.974 173.365 174.900 -0.936 0.000 1.186 41 G CA 0.693 45.543 45.100 -0.417 0.000 0.779 41 G HN 0.613 nan 8.290 nan 0.000 0.543 42 P HA -0.106 nan 4.420 nan 0.000 0.215 42 P C 2.405 179.449 177.300 -0.426 0.000 1.153 42 P CA 2.249 65.064 63.100 -0.475 0.000 0.853 42 P CB -0.149 31.456 31.700 -0.160 0.000 0.788 43 S N -1.127 114.325 115.700 -0.413 0.000 2.453 43 S HA -0.068 4.402 4.470 0.001 0.000 0.231 43 S C 1.739 175.924 174.600 -0.691 0.000 1.005 43 S CA 1.327 59.240 58.200 -0.477 0.000 0.949 43 S CB -1.174 61.754 63.200 -0.453 0.000 0.774 43 S HN 0.209 nan 8.310 nan 0.000 0.510 44 S N -0.589 114.701 115.700 -0.683 0.000 2.578 44 S HA 0.516 4.986 4.470 0.001 0.000 0.231 44 S C 1.281 175.669 174.600 -0.353 0.000 0.994 44 S CA 0.321 58.130 58.200 -0.651 0.000 0.956 44 S CB -0.214 62.463 63.200 -0.871 0.000 0.870 44 S HN 1.476 nan 8.310 nan 0.000 0.494 45 G N 1.121 109.682 108.800 -0.399 0.000 2.221 45 G HA2 -0.326 3.634 3.960 0.001 0.000 0.265 45 G HA3 -0.326 3.634 3.960 0.001 0.000 0.265 45 G C 0.260 175.103 174.900 -0.095 0.000 1.041 45 G CA 0.088 45.068 45.100 -0.199 0.000 0.807 45 G HN 0.897 nan 8.290 nan 0.000 0.502 46 Y N -4.428 115.815 120.300 -0.095 0.000 4.668 46 Y HA -0.290 4.260 4.550 0.001 0.000 0.234 46 Y C 2.228 178.080 175.900 -0.079 0.000 1.056 46 Y CA 1.283 59.344 58.100 -0.065 0.000 2.025 46 Y CB -1.889 36.566 38.460 -0.009 0.000 1.613 46 Y HN 1.097 nan 8.280 nan 0.000 0.653 47 A N -0.002 122.726 122.820 -0.154 0.000 1.873 47 A HA 0.313 4.633 4.320 0.001 0.000 0.215 47 A C 0.533 178.086 177.584 -0.052 0.000 1.186 47 A CA 2.070 54.026 52.037 -0.135 0.000 0.616 47 A CB -0.180 18.631 19.000 -0.314 0.000 0.823 47 A HN 0.777 nan 8.150 nan 0.000 0.442 48 F N -4.954 114.989 119.950 -0.013 0.000 2.807 48 F HA 0.611 5.138 4.527 0.001 0.000 0.316 48 F C -0.936 174.843 175.800 -0.035 0.000 1.162 48 F CA -1.071 56.894 58.000 -0.058 0.000 0.910 48 F CB 0.664 39.584 39.000 -0.134 0.000 1.314 48 F HN -0.271 nan 8.300 nan 0.000 0.454 49 T N 2.596 117.307 114.554 0.261 0.000 2.807 49 T HA 0.668 5.018 4.350 0.001 0.000 0.279 49 T C -1.422 173.404 174.700 0.210 0.000 0.993 49 T CA -0.457 61.766 62.100 0.205 0.000 0.970 49 T CB 1.501 70.492 68.868 0.206 0.000 0.950 49 T HN 0.818 nan 8.240 nan 0.000 0.441 50 L N 5.764 127.114 121.223 0.211 0.000 2.372 50 L HA 0.705 5.045 4.340 0.001 0.000 0.273 50 L C -0.763 176.198 176.870 0.151 0.000 0.989 50 L CA -0.717 54.215 54.840 0.152 0.000 0.841 50 L CB 0.825 42.975 42.059 0.153 0.000 1.225 50 L HN 0.731 nan 8.230 nan 0.000 0.414 51 M N 3.200 122.838 119.600 0.064 0.000 2.644 51 M HA 0.845 5.325 4.480 0.001 0.000 0.304 51 M C -0.564 175.691 176.300 -0.075 0.000 1.215 51 M CA -0.686 54.557 55.300 -0.095 0.000 0.871 51 M CB 2.072 34.552 32.600 -0.201 0.000 1.740 51 M HN 0.485 nan 8.290 nan 0.000 0.464 52 G N 0.662 109.329 108.800 -0.221 0.000 2.470 52 G HA2 0.669 4.629 3.960 0.001 0.000 0.320 52 G HA3 0.669 4.629 3.960 0.001 0.000 0.320 52 G C -1.379 173.370 174.900 -0.250 0.000 1.245 52 G CA -0.498 44.565 45.100 -0.063 0.000 0.935 52 G HN 0.715 nan 8.290 nan 0.000 0.476 53 T N 1.855 116.263 114.554 -0.243 0.000 2.809 53 T HA 0.428 4.778 4.350 0.001 0.000 0.284 53 T C -0.389 174.170 174.700 -0.234 0.000 0.992 53 T CA -0.552 61.277 62.100 -0.451 0.000 0.957 53 T CB 1.206 69.676 68.868 -0.663 0.000 0.942 53 T HN 0.470 nan 8.240 nan 0.000 0.439 54 N N 1.422 120.020 118.700 -0.170 0.000 2.362 54 N HA 0.803 5.543 4.740 0.001 0.000 0.298 54 N C -0.941 174.498 175.510 -0.119 0.000 1.048 54 N CA -0.514 52.552 53.050 0.026 0.000 0.858 54 N CB 1.807 40.434 38.487 0.233 0.000 1.218 54 N HN 0.869 nan 8.380 nan 0.000 0.488 55 A N 1.839 124.519 122.820 -0.234 0.000 2.608 55 A HA 0.708 5.029 4.320 0.001 0.000 0.292 55 A C -2.990 174.195 177.584 -0.665 0.000 1.066 55 A CA -1.065 50.614 52.037 -0.596 0.000 0.676 55 A CB 1.482 20.305 19.000 -0.295 0.000 1.277 55 A HN 0.446 nan 8.150 nan 0.000 0.413 56 P HA 0.320 nan 4.420 nan 0.000 0.284 56 P C -0.580 176.687 177.300 -0.055 0.000 1.292 56 P CA -0.250 62.661 63.100 -0.314 0.000 0.800 56 P CB 0.491 32.046 31.700 -0.242 0.000 1.188 57 H N -0.213 118.852 119.070 -0.008 0.000 2.972 57 H HA 0.263 4.819 4.556 0.001 0.000 0.343 57 H C -0.457 174.886 175.328 0.025 0.000 1.054 57 H CA 0.960 57.029 56.048 0.035 0.000 1.412 57 H CB 0.167 29.959 29.762 0.050 0.000 1.385 57 H HN 0.264 nan 8.280 nan 0.000 0.600 58 S N 2.343 117.639 115.700 -0.672 0.000 2.541 58 S HA 0.185 4.656 4.470 0.001 0.000 0.280 58 S C -0.293 173.989 174.600 -0.530 0.000 1.112 58 S CA -0.859 57.089 58.200 -0.421 0.000 0.925 58 S CB 1.189 64.287 63.200 -0.170 0.000 1.067 58 S HN 0.808 nan 8.310 nan 0.000 0.479 59 D N 2.087 122.349 120.400 -0.229 0.000 2.340 59 D HA 0.339 4.980 4.640 0.001 0.000 0.220 59 D C 0.431 176.700 176.300 -0.052 0.000 1.039 59 D CA 0.425 54.380 54.000 -0.076 0.000 0.866 59 D CB 0.643 41.465 40.800 0.036 0.000 0.913 59 D HN 0.548 nan 8.370 nan 0.000 0.523 60 A N 0.022 122.796 122.820 -0.077 0.000 2.430 60 A HA 0.599 4.919 4.320 0.001 0.000 0.300 60 A C -0.174 177.357 177.584 -0.088 0.000 1.124 60 A CA -0.642 51.353 52.037 -0.071 0.000 0.766 60 A CB 1.071 20.032 19.000 -0.065 0.000 1.328 60 A HN 0.052 nan 8.150 nan 0.000 0.424 61 L N 0.689 121.838 121.223 -0.124 0.000 2.499 61 L HA 0.176 4.516 4.340 0.001 0.000 0.281 61 L C 1.682 178.409 176.870 -0.239 0.000 1.234 61 L CA 0.465 55.192 54.840 -0.188 0.000 0.839 61 L CB 0.408 42.328 42.059 -0.233 0.000 1.104 61 L HN 0.972 nan 8.230 nan 0.000 0.500 62 G N 1.652 110.166 108.800 -0.477 0.000 2.777 62 G HA2 0.220 4.180 3.960 0.001 0.000 0.211 62 G HA3 0.220 4.180 3.960 0.001 0.000 0.211 62 G C 0.037 174.656 174.900 -0.469 0.000 1.149 62 G CA 0.300 45.079 45.100 -0.536 0.000 0.785 62 G HN 0.359 nan 8.290 nan 0.000 0.536 63 V N 0.433 120.059 119.914 -0.480 0.000 3.167 63 V HA 0.474 4.594 4.120 0.001 0.000 0.293 63 V C -0.773 175.256 176.094 -0.109 0.000 1.379 63 V CA -1.302 60.897 62.300 -0.168 0.000 1.019 63 V CB 2.073 33.926 31.823 0.050 0.000 1.115 63 V HN 0.379 nan 8.190 nan 0.000 0.442 64 L N 3.658 124.855 121.223 -0.044 0.000 2.461 64 L HA 0.619 4.960 4.340 0.001 0.000 0.272 64 L C -2.386 174.513 176.870 0.048 0.000 1.197 64 L CA -1.252 53.572 54.840 -0.026 0.000 0.836 64 L CB 0.218 42.260 42.059 -0.028 0.000 1.105 64 L HN 0.391 nan 8.230 nan 0.000 0.477 65 P HA 0.118 nan 4.420 nan 0.000 0.265 65 P C -1.065 176.155 177.300 -0.134 0.000 1.193 65 P CA 0.571 63.567 63.100 -0.174 0.000 0.765 65 P CB 0.363 31.996 31.700 -0.112 0.000 0.823 66 H N 1.239 120.061 119.070 -0.413 0.000 2.902 66 H HA 0.569 5.125 4.556 0.001 0.000 0.297 66 H C -1.497 173.588 175.328 -0.405 0.000 1.406 66 H CA -0.845 55.005 56.048 -0.330 0.000 1.134 66 H CB 0.558 30.161 29.762 -0.264 0.000 1.833 66 H HN 0.169 nan 8.280 nan 0.000 0.527 67 I N 1.026 121.529 120.570 -0.112 0.000 2.785 67 I HA 0.262 4.432 4.170 0.001 0.000 0.302 67 I C -0.762 175.397 176.117 0.070 0.000 1.069 67 I CA -0.815 60.450 61.300 -0.059 0.000 1.045 67 I CB 2.313 40.318 38.000 0.008 0.000 1.236 67 I HN 0.471 nan 8.210 nan 0.000 0.429 68 H N 4.998 124.297 119.070 0.382 0.000 2.539 68 H HA 0.304 4.860 4.556 0.001 0.000 0.332 68 H C -0.405 175.073 175.328 0.250 0.000 1.031 68 H CA -0.443 55.853 56.048 0.415 0.000 1.206 68 H CB 2.060 32.057 29.762 0.391 0.000 1.446 68 H HN 0.581 nan 8.280 nan 0.000 0.496 69 Q N 1.376 121.373 119.800 0.328 0.000 2.398 69 Q HA 0.051 4.391 4.340 0.001 0.000 0.204 69 Q C 0.488 176.571 176.000 0.139 0.000 0.932 69 Q CA 0.786 56.658 55.803 0.115 0.000 0.916 69 Q CB 0.636 29.338 28.738 -0.060 0.000 1.024 69 Q HN 0.410 nan 8.270 nan 0.000 0.504 70 K N -0.538 119.993 120.400 0.218 0.000 2.483 70 K HA 0.188 4.508 4.320 0.001 0.000 0.206 70 K C -0.776 175.745 176.600 -0.132 0.000 1.086 70 K CA -0.013 56.300 56.287 0.043 0.000 1.052 70 K CB 0.932 33.423 32.500 -0.016 0.000 0.904 70 K HN 0.085 nan 8.250 nan 0.000 0.557 71 H N -0.935 118.214 119.070 0.132 0.000 2.637 71 H HA 0.238 4.794 4.556 0.001 0.000 0.363 71 H C -1.692 173.668 175.328 0.054 0.000 1.131 71 H CA -0.724 55.333 56.048 0.015 0.000 1.183 71 H CB 1.302 30.916 29.762 -0.246 0.000 1.637 71 H HN -0.076 nan 8.280 nan 0.000 0.531 72 Y N 1.667 121.989 120.300 0.036 0.000 2.353 72 Y HA 0.259 4.810 4.550 0.001 0.000 0.340 72 Y C -0.077 175.782 175.900 -0.069 0.000 0.972 72 Y CA -0.876 57.254 58.100 0.049 0.000 1.157 72 Y CB 0.779 39.335 38.460 0.161 0.000 1.157 72 Y HN 0.681 nan 8.280 nan 0.000 0.495 73 E N 4.539 124.886 120.200 0.245 0.000 2.242 73 E HA 0.376 4.727 4.350 0.001 0.000 0.275 73 E C -1.192 175.499 176.600 0.151 0.000 1.002 73 E CA -0.565 55.859 56.400 0.040 0.000 0.841 73 E CB 0.676 30.368 29.700 -0.013 0.000 1.109 73 E HN 0.662 nan 8.360 nan 0.000 0.394 74 N N 3.501 122.183 118.700 -0.031 0.000 2.371 74 N HA 0.268 5.008 4.740 0.001 0.000 0.291 74 N C -1.616 173.854 175.510 -0.068 0.000 1.053 74 N CA -0.430 52.683 53.050 0.105 0.000 0.870 74 N CB 1.085 39.729 38.487 0.261 0.000 1.503 74 N HN 0.296 nan 8.380 nan 0.000 0.485 75 F N 2.066 122.057 119.950 0.067 0.000 2.411 75 F HA 0.343 4.870 4.527 0.001 0.000 0.352 75 F C -0.212 175.794 175.800 0.343 0.000 1.123 75 F CA -0.701 57.407 58.000 0.179 0.000 1.044 75 F CB 0.946 40.069 39.000 0.206 0.000 1.135 75 F HN 0.379 nan 8.300 nan 0.000 0.461 76 Y N 3.494 124.040 120.300 0.409 0.000 2.391 76 Y HA 0.476 5.026 4.550 0.001 0.000 0.341 76 Y C -0.879 175.281 175.900 0.434 0.000 0.965 76 Y CA -1.582 56.759 58.100 0.401 0.000 1.067 76 Y CB 1.368 40.028 38.460 0.332 0.000 1.199 76 Y HN 0.698 nan 8.280 nan 0.000 0.450 77 C N 7.377 126.599 119.300 -0.129 0.000 2.281 77 C HA 0.332 4.793 4.460 0.001 0.000 0.336 77 C C 0.751 175.663 174.990 -0.130 0.000 1.217 77 C CA -0.413 58.639 59.018 0.056 0.000 1.730 77 C CB -1.523 26.156 27.740 -0.102 0.000 2.338 77 C HN 1.071 nan 8.230 nan 0.000 0.521 78 N N 2.917 121.702 118.700 0.142 0.000 2.250 78 N HA 0.050 4.790 4.740 0.001 0.000 0.181 78 N C -0.142 175.456 175.510 0.146 0.000 1.017 78 N CA 0.984 54.145 53.050 0.185 0.000 0.866 78 N CB 0.074 38.711 38.487 0.250 0.000 0.985 78 N HN 0.868 nan 8.380 nan 0.000 0.429 79 K N -2.456 118.042 120.400 0.165 0.000 2.615 79 K HA 0.597 4.918 4.320 0.001 0.000 0.291 79 K C 0.039 176.736 176.600 0.163 0.000 1.017 79 K CA -0.699 55.679 56.287 0.150 0.000 0.882 79 K CB 1.195 33.801 32.500 0.177 0.000 1.522 79 K HN 0.023 nan 8.250 nan 0.000 0.412 80 G N 0.347 109.228 108.800 0.134 0.000 2.539 80 G HA2 -0.067 3.893 3.960 0.001 0.000 0.256 80 G HA3 -0.067 3.893 3.960 0.001 0.000 0.256 80 G C -0.558 174.410 174.900 0.114 0.000 1.233 80 G CA 0.092 45.276 45.100 0.140 0.000 0.936 80 G HN 1.351 nan 8.290 nan 0.000 0.571 81 S N -1.245 114.546 115.700 0.152 0.000 2.565 81 S HA 0.783 5.253 4.470 0.001 0.000 0.274 81 S C -1.164 173.555 174.600 0.198 0.000 1.144 81 S CA 0.399 58.642 58.200 0.072 0.000 0.849 81 S CB 1.109 64.326 63.200 0.029 0.000 1.103 81 S HN 2.156 nan 8.310 nan 0.000 0.455 82 F N 1.047 121.043 119.950 0.076 0.000 2.654 82 F HA 0.708 5.235 4.527 0.001 0.000 0.308 82 F C -0.921 174.887 175.800 0.013 0.000 1.108 82 F CA -0.894 57.159 58.000 0.089 0.000 0.957 82 F CB 1.382 40.459 39.000 0.130 0.000 1.309 82 F HN 0.639 nan 8.300 nan 0.000 0.446 83 Q N 2.182 122.083 119.800 0.169 0.000 2.235 83 Q HA 0.698 5.039 4.340 0.001 0.000 0.250 83 Q C -1.927 174.031 176.000 -0.071 0.000 0.909 83 Q CA -0.978 54.694 55.803 -0.219 0.000 0.910 83 Q CB 1.903 30.317 28.738 -0.540 0.000 1.223 83 Q HN 0.859 nan 8.270 nan 0.000 0.432 84 L N 3.840 124.872 121.223 -0.319 0.000 2.385 84 L HA 0.606 4.947 4.340 0.001 0.000 0.273 84 L C -1.942 174.816 176.870 -0.187 0.000 0.990 84 L CA -0.215 54.588 54.840 -0.062 0.000 0.821 84 L CB 1.403 43.431 42.059 -0.052 0.000 1.279 84 L HN 0.689 nan 8.230 nan 0.000 0.412 85 W N 4.871 126.209 121.300 0.063 0.000 2.666 85 W HA 0.828 5.489 4.660 0.001 0.000 0.334 85 W C -0.558 176.046 176.519 0.141 0.000 1.051 85 W CA -0.974 56.446 57.345 0.124 0.000 1.224 85 W CB 2.294 31.898 29.460 0.240 0.000 1.405 85 W HN 0.763 nan 8.180 nan 0.000 0.513 86 A N 2.454 125.517 122.820 0.406 0.000 2.547 86 A HA 0.600 4.921 4.320 0.001 0.000 0.297 86 A C -1.529 176.198 177.584 0.239 0.000 1.056 86 A CA -0.622 51.557 52.037 0.237 0.000 0.688 86 A CB 2.555 21.638 19.000 0.140 0.000 1.282 86 A HN 0.586 nan 8.150 nan 0.000 0.400 87 Q N 0.800 120.684 119.800 0.140 0.000 2.295 87 Q HA 0.571 4.911 4.340 0.001 0.000 0.268 87 Q C -1.495 174.551 176.000 0.077 0.000 1.010 87 Q CA -0.287 55.614 55.803 0.163 0.000 0.856 87 Q CB 2.034 30.960 28.738 0.313 0.000 1.349 87 Q HN 0.946 nan 8.270 nan 0.000 0.412 88 S N 2.888 118.628 115.700 0.068 0.000 2.438 88 S HA 0.693 5.163 4.470 0.001 0.000 0.316 88 S C 0.640 175.267 174.600 0.046 0.000 1.084 88 S CA 0.788 59.010 58.200 0.037 0.000 1.107 88 S CB 0.545 63.761 63.200 0.027 0.000 0.981 88 S HN 1.072 nan 8.310 nan 0.000 0.466 89 G N 5.502 114.324 108.800 0.036 0.000 2.651 89 G HA2 -0.385 3.575 3.960 0.001 0.000 0.315 89 G HA3 -0.385 3.575 3.960 0.001 0.000 0.315 89 G C 0.304 175.236 174.900 0.054 0.000 1.258 89 G CA 0.801 45.923 45.100 0.037 0.000 1.002 89 G HN 1.207 nan 8.290 nan 0.000 0.551 90 N N 1.475 120.202 118.700 0.045 0.000 2.251 90 N HA 0.273 5.013 4.740 0.001 0.000 0.217 90 N C 0.386 175.925 175.510 0.048 0.000 1.124 90 N CA 0.785 53.862 53.050 0.046 0.000 0.843 90 N CB 0.290 38.796 38.487 0.033 0.000 1.024 90 N HN 0.822 nan 8.380 nan 0.000 0.501 91 E N 0.229 120.462 120.200 0.055 0.000 2.408 91 E HA 0.090 4.440 4.350 0.001 0.000 0.259 91 E C -0.251 176.389 176.600 0.068 0.000 1.110 91 E CA -0.018 56.416 56.400 0.056 0.000 0.929 91 E CB 0.457 30.193 29.700 0.060 0.000 0.971 91 E HN 0.127 nan 8.360 nan 0.000 0.438 92 T N 2.472 117.062 114.554 0.060 0.000 2.908 92 T HA -0.094 4.256 4.350 0.001 0.000 0.301 92 T C 0.217 174.970 174.700 0.089 0.000 1.019 92 T CA 0.302 62.438 62.100 0.059 0.000 1.152 92 T CB 0.388 69.282 68.868 0.043 0.000 0.966 92 T HN 0.355 nan 8.240 nan 0.000 0.540 93 Q N 2.623 122.482 119.800 0.098 0.000 2.337 93 Q HA 0.044 4.385 4.340 0.001 0.000 0.270 93 Q C -0.403 175.675 176.000 0.130 0.000 1.002 93 Q CA -0.106 55.793 55.803 0.160 0.000 0.888 93 Q CB 0.443 29.275 28.738 0.156 0.000 1.222 93 Q HN 0.490 nan 8.270 nan 0.000 0.400 94 Q N 2.039 121.940 119.800 0.168 0.000 2.345 94 Q HA 0.473 4.813 4.340 0.001 0.000 0.268 94 Q C -1.031 174.931 176.000 -0.064 0.000 1.054 94 Q CA -0.350 55.486 55.803 0.055 0.000 0.835 94 Q CB 2.405 31.257 28.738 0.191 0.000 1.339 94 Q HN 0.714 nan 8.270 nan 0.000 0.447 95 T N 1.560 115.880 114.554 -0.390 0.000 2.923 95 T HA 0.696 5.046 4.350 0.001 0.000 0.311 95 T C -1.400 172.703 174.700 -0.995 0.000 1.183 95 T CA -0.634 61.057 62.100 -0.682 0.000 1.020 95 T CB 0.977 69.378 68.868 -0.777 0.000 1.165 95 T HN 0.367 nan 8.240 nan 0.000 0.482 96 R N 2.317 122.120 120.500 -1.162 0.000 2.698 96 R HA 0.542 4.883 4.340 0.001 0.000 0.275 96 R C -1.492 174.313 176.300 -0.825 0.000 1.001 96 R CA -0.705 54.614 56.100 -1.301 0.000 0.896 96 R CB 1.827 30.861 30.300 -2.110 0.000 1.218 96 R HN 0.469 nan 8.270 nan 0.000 0.462 97 V N 3.914 123.518 119.914 -0.517 0.000 2.333 97 V HA 0.286 4.407 4.120 0.001 0.000 0.274 97 V C -0.179 175.911 176.094 -0.006 0.000 1.028 97 V CA -0.692 61.462 62.300 -0.243 0.000 0.851 97 V CB 1.094 32.850 31.823 -0.111 0.000 1.000 97 V HN 0.405 nan 8.190 nan 0.000 0.456 98 L N 5.679 126.758 121.223 -0.239 0.000 2.292 98 L HA 0.542 4.882 4.340 0.001 0.000 0.284 98 L C 0.681 177.421 176.870 -0.218 0.000 1.065 98 L CA 0.840 55.588 54.840 -0.153 0.000 0.806 98 L CB 1.568 43.293 42.059 -0.558 0.000 1.175 98 L HN 0.827 nan 8.230 nan 0.000 0.431 99 S N 0.257 115.938 115.700 -0.032 0.000 2.798 99 S HA 0.556 5.027 4.470 0.001 0.000 0.312 99 S C -0.068 174.509 174.600 -0.038 0.000 1.122 99 S CA -0.929 57.240 58.200 -0.050 0.000 0.949 99 S CB 0.943 64.108 63.200 -0.059 0.000 1.235 99 S HN 0.403 nan 8.310 nan 0.000 0.552 100 S N 0.770 116.463 115.700 -0.010 0.000 2.673 100 S HA 0.401 4.871 4.470 0.001 0.000 0.308 100 S C 1.387 175.979 174.600 -0.014 0.000 1.246 100 S CA 0.793 58.990 58.200 -0.004 0.000 1.077 100 S CB -0.607 62.618 63.200 0.042 0.000 0.814 100 S HN 1.803 nan 8.310 nan 0.000 0.503 101 G N 3.329 112.047 108.800 -0.136 0.000 2.195 101 G HA2 -0.203 3.758 3.960 0.001 0.000 0.246 101 G HA3 -0.203 3.758 3.960 0.001 0.000 0.246 101 G C -0.292 174.565 174.900 -0.072 0.000 0.984 101 G CA -0.058 44.996 45.100 -0.077 0.000 0.633 101 G HN 0.635 nan 8.290 nan 0.000 0.525 102 D N -0.546 119.791 120.400 -0.105 0.000 2.344 102 D HA 0.591 5.231 4.640 0.001 0.000 0.244 102 D C -0.175 176.160 176.300 0.057 0.000 1.134 102 D CA 0.234 54.263 54.000 0.048 0.000 0.930 102 D CB 1.040 41.940 40.800 0.167 0.000 1.175 102 D HN 0.309 nan 8.370 nan 0.000 0.437 103 Y N -0.792 119.534 120.300 0.043 0.000 2.492 103 Y HA 0.543 5.093 4.550 0.001 0.000 0.346 103 Y C -0.640 175.303 175.900 0.072 0.000 0.997 103 Y CA -0.849 57.221 58.100 -0.051 0.000 1.025 103 Y CB 2.033 40.093 38.460 -0.668 0.000 1.263 103 Y HN 0.349 nan 8.280 nan 0.000 0.454 104 G N 2.689 111.014 108.800 -0.793 0.000 2.609 104 G HA2 0.472 4.432 3.960 0.001 0.000 0.308 104 G HA3 0.472 4.432 3.960 0.001 0.000 0.308 104 G C -1.617 172.607 174.900 -1.127 0.000 1.369 104 G CA -0.817 43.831 45.100 -0.753 0.000 0.958 104 G HN 0.607 nan 8.290 nan 0.000 0.499 105 S N 0.637 115.600 115.700 -1.229 0.000 2.437 105 S HA 0.547 5.018 4.470 0.001 0.000 0.305 105 S C -0.268 174.030 174.600 -0.503 0.000 1.109 105 S CA -0.469 57.268 58.200 -0.771 0.000 1.099 105 S CB 1.128 63.598 63.200 -1.218 0.000 1.004 105 S HN 0.495 nan 8.310 nan 0.000 0.475 106 V N 8.271 128.087 119.914 -0.163 0.000 2.320 106 V HA 0.346 4.466 4.120 0.001 0.000 0.268 106 V C -2.350 173.465 176.094 -0.466 0.000 1.021 106 V CA -1.781 60.347 62.300 -0.286 0.000 0.813 106 V CB 0.777 32.425 31.823 -0.291 0.000 1.054 106 V HN 0.649 nan 8.190 nan 0.000 0.444 107 P HA 0.170 nan 4.420 nan 0.000 0.271 107 P C 0.226 177.265 177.300 -0.435 0.000 1.244 107 P CA -0.248 62.230 63.100 -1.036 0.000 0.793 107 P CB 0.567 31.932 31.700 -0.559 0.000 0.984 108 R N 1.605 121.937 120.500 -0.280 0.000 2.698 108 R HA 0.020 4.360 4.340 0.001 0.000 0.266 108 R C 0.404 176.677 176.300 -0.045 0.000 1.026 108 R CA 0.347 56.419 56.100 -0.048 0.000 1.102 108 R CB -0.506 29.802 30.300 0.013 0.000 0.978 108 R HN 0.504 nan 8.270 nan 0.000 0.436 109 N N -0.813 117.890 118.700 0.005 0.000 2.754 109 N HA -0.152 4.589 4.740 0.001 0.000 0.248 109 N C -1.506 173.988 175.510 -0.027 0.000 1.093 109 N CA 0.802 53.840 53.050 -0.019 0.000 0.699 109 N CB -0.966 37.502 38.487 -0.032 0.000 1.016 109 N HN 0.205 nan 8.380 nan 0.000 0.552 110 V N 0.669 120.571 119.914 -0.021 0.000 2.409 110 V HA 0.316 4.436 4.120 0.001 0.000 0.291 110 V C 0.631 176.736 176.094 0.019 0.000 1.020 110 V CA -0.587 61.697 62.300 -0.028 0.000 0.848 110 V CB 2.080 33.852 31.823 -0.085 0.000 0.990 110 V HN 0.135 nan 8.190 nan 0.000 0.430 111 T N 6.223 120.726 114.554 -0.085 0.000 2.901 111 T HA 0.400 4.750 4.350 0.001 0.000 0.301 111 T C -0.258 174.240 174.700 -0.337 0.000 1.012 111 T CA 0.131 62.049 62.100 -0.304 0.000 1.135 111 T CB -0.154 68.422 68.868 -0.487 0.000 0.936 111 T HN 0.934 nan 8.240 nan 0.000 0.539 112 H N -0.228 118.485 119.070 -0.594 0.000 3.014 112 H HA 0.762 5.318 4.556 0.001 0.000 0.337 112 H C -1.016 174.107 175.328 -0.341 0.000 1.320 112 H CA -0.849 54.962 56.048 -0.395 0.000 1.128 112 H CB 1.713 31.359 29.762 -0.192 0.000 1.862 112 H HN 0.632 nan 8.280 nan 0.000 0.536 113 T N 0.197 114.764 114.554 0.021 0.000 2.718 113 T HA 0.539 4.890 4.350 0.001 0.000 0.306 113 T C -1.985 172.950 174.700 0.392 0.000 1.485 113 T CA -0.501 61.649 62.100 0.083 0.000 0.997 113 T CB 1.292 70.111 68.868 -0.081 0.000 1.504 113 T HN 0.659 nan 8.240 nan 0.000 0.497 114 F N 0.244 120.384 119.950 0.316 0.000 2.662 114 F HA 0.860 5.387 4.527 0.001 0.000 0.312 114 F C -1.089 174.955 175.800 0.407 0.000 1.113 114 F CA -1.005 57.232 58.000 0.396 0.000 0.951 114 F CB 1.877 40.979 39.000 0.170 0.000 1.344 114 F HN 0.702 nan 8.300 nan 0.000 0.462 115 Q N 2.138 122.330 119.800 0.653 0.000 2.271 115 Q HA 0.493 4.833 4.340 0.001 0.000 0.268 115 Q C -1.752 174.509 176.000 0.435 0.000 1.021 115 Q CA -0.847 55.202 55.803 0.410 0.000 0.802 115 Q CB 2.120 31.108 28.738 0.417 0.000 1.282 115 Q HN 0.732 nan 8.270 nan 0.000 0.431 116 I N 3.828 124.588 120.570 0.318 0.000 2.471 116 I HA -0.003 4.167 4.170 0.001 0.000 0.286 116 I C 0.884 177.098 176.117 0.162 0.000 1.079 116 I CA 0.730 62.187 61.300 0.262 0.000 1.398 116 I CB 1.148 39.236 38.000 0.146 0.000 1.403 116 I HN 0.915 nan 8.210 nan 0.000 0.530 117 Q N 4.133 124.077 119.800 0.240 0.000 2.388 117 Q HA 0.052 4.393 4.340 0.001 0.000 0.204 117 Q C -0.103 176.106 176.000 0.348 0.000 0.946 117 Q CA 0.301 56.278 55.803 0.290 0.000 0.880 117 Q CB 0.657 29.521 28.738 0.210 0.000 0.997 117 Q HN 0.595 nan 8.270 nan 0.000 0.552 118 D N 0.323 120.860 120.400 0.228 0.000 2.294 118 D HA 0.140 4.781 4.640 0.001 0.000 0.250 118 D C -1.910 174.502 176.300 0.186 0.000 1.058 118 D CA -1.932 52.177 54.000 0.182 0.000 0.950 118 D CB 1.412 42.293 40.800 0.135 0.000 1.158 118 D HN 0.016 nan 8.370 nan 0.000 0.453 119 P HA -0.117 nan 4.420 nan 0.000 0.215 119 P C 0.111 177.571 177.300 0.267 0.000 1.153 119 P CA 1.213 64.432 63.100 0.198 0.000 0.853 119 P CB 0.303 32.097 31.700 0.157 0.000 0.788 120 D N -0.856 119.678 120.400 0.223 0.000 2.772 120 D HA 0.103 4.743 4.640 0.001 0.000 0.273 120 D C -0.657 175.783 176.300 0.234 0.000 1.233 120 D CA -0.165 53.989 54.000 0.256 0.000 0.984 120 D CB -0.728 40.176 40.800 0.174 0.000 1.000 120 D HN -0.103 nan 8.370 nan 0.000 0.514 121 T N 1.077 115.768 114.554 0.227 0.000 2.837 121 T HA 0.376 4.726 4.350 0.001 0.000 0.285 121 T C -0.187 174.633 174.700 0.200 0.000 0.984 121 T CA -0.527 61.700 62.100 0.211 0.000 1.049 121 T CB 1.734 70.726 68.868 0.206 0.000 0.947 121 T HN 0.204 nan 8.240 nan 0.000 0.472 122 E N 2.780 123.114 120.200 0.224 0.000 2.246 122 E HA 0.525 4.875 4.350 0.001 0.000 0.266 122 E C -1.325 175.397 176.600 0.204 0.000 0.880 122 E CA -0.640 55.880 56.400 0.200 0.000 0.762 122 E CB 1.509 31.373 29.700 0.274 0.000 1.180 122 E HN 0.541 nan 8.360 nan 0.000 0.416 123 M N 3.644 123.284 119.600 0.067 0.000 2.190 123 M HA 0.399 4.880 4.480 0.001 0.000 0.312 123 M C -1.409 174.909 176.300 0.030 0.000 0.990 123 M CA -0.294 55.014 55.300 0.014 0.000 0.927 123 M CB 1.830 34.158 32.600 -0.454 0.000 1.571 123 M HN 0.398 nan 8.290 nan 0.000 0.427 124 T N 3.711 118.370 114.554 0.176 0.000 2.749 124 T HA 0.626 4.976 4.350 0.001 0.000 0.287 124 T C -0.024 174.719 174.700 0.072 0.000 0.970 124 T CA -0.541 61.650 62.100 0.151 0.000 0.980 124 T CB 1.104 70.124 68.868 0.252 0.000 0.924 124 T HN 0.815 nan 8.240 nan 0.000 0.456 125 G N 1.645 110.417 108.800 -0.047 0.000 2.379 125 G HA2 0.590 4.550 3.960 0.001 0.000 0.327 125 G HA3 0.590 4.550 3.960 0.001 0.000 0.327 125 G C -1.034 173.822 174.900 -0.072 0.000 1.145 125 G CA -0.458 44.552 45.100 -0.149 0.000 0.905 125 G HN 0.642 nan 8.290 nan 0.000 0.466 126 V N 3.103 122.964 119.914 -0.088 0.000 2.407 126 V HA 0.438 4.559 4.120 0.001 0.000 0.291 126 V C -0.645 175.361 176.094 -0.148 0.000 1.018 126 V CA -0.504 61.740 62.300 -0.093 0.000 0.842 126 V CB 1.077 32.834 31.823 -0.109 0.000 0.996 126 V HN 0.607 nan 8.190 nan 0.000 0.426 127 I N 5.345 125.834 120.570 -0.135 0.000 2.509 127 I HA 0.660 4.830 4.170 0.001 0.000 0.293 127 I C -0.417 175.618 176.117 -0.137 0.000 1.020 127 I CA -0.612 60.559 61.300 -0.216 0.000 1.088 127 I CB 2.204 39.955 38.000 -0.415 0.000 1.267 127 I HN 0.271 nan 8.210 nan 0.000 0.430 128 V N 6.917 126.726 119.914 -0.174 0.000 2.638 128 V HA 0.537 4.658 4.120 0.001 0.000 0.306 128 V C -2.212 173.882 176.094 0.000 0.000 1.052 128 V CA -1.477 60.731 62.300 -0.153 0.000 0.885 128 V CB 2.057 33.503 31.823 -0.629 0.000 0.999 128 V HN 0.587 nan 8.190 nan 0.000 0.424 129 P HA 0.265 nan 4.420 nan 0.000 0.279 129 P C 0.165 177.589 177.300 0.206 0.000 1.282 129 P CA -0.016 63.140 63.100 0.094 0.000 0.788 129 P CB 0.953 32.694 31.700 0.069 0.000 1.139 130 G N -2.183 106.718 108.800 0.168 0.000 2.599 130 G HA2 0.408 4.368 3.960 0.001 0.000 0.264 130 G HA3 0.408 4.368 3.960 0.001 0.000 0.264 130 G C 0.737 175.792 174.900 0.258 0.000 1.200 130 G CA -0.040 45.154 45.100 0.156 0.000 0.896 130 G HN 0.818 nan 8.290 nan 0.000 0.536 131 G N -0.897 108.020 108.800 0.196 0.000 2.218 131 G HA2 -0.273 3.688 3.960 0.001 0.000 0.216 131 G HA3 -0.273 3.688 3.960 0.001 0.000 0.216 131 G C 1.102 176.081 174.900 0.131 0.000 0.994 131 G CA 0.814 46.039 45.100 0.209 0.000 0.637 131 G HN 0.884 nan 8.290 nan 0.000 0.505 132 F N 2.837 122.772 119.950 -0.026 0.000 2.250 132 F HA -0.062 4.465 4.527 0.001 0.000 0.301 132 F C 2.630 178.298 175.800 -0.220 0.000 1.077 132 F CA 2.196 60.082 58.000 -0.190 0.000 1.348 132 F CB 0.140 38.999 39.000 -0.235 0.000 1.040 132 F HN 0.411 nan 8.300 nan 0.000 0.509 133 E N -0.296 119.789 120.200 -0.192 0.000 2.331 133 E HA -0.264 4.086 4.350 0.001 0.000 0.199 133 E C 1.352 177.289 176.600 -1.105 0.000 1.008 133 E CA 1.504 57.605 56.400 -0.500 0.000 0.843 133 E CB -0.912 28.405 29.700 -0.638 0.000 0.761 133 E HN 0.396 nan 8.360 nan 0.000 0.507 134 D N 1.139 121.038 120.400 -0.836 0.000 2.182 134 D HA -0.155 4.486 4.640 0.001 0.000 0.201 134 D C 2.023 177.726 176.300 -0.995 0.000 0.986 134 D CA 0.959 54.536 54.000 -0.705 0.000 0.847 134 D CB -0.327 40.391 40.800 -0.137 0.000 0.942 134 D HN 0.253 nan 8.370 nan 0.000 0.467 135 L N -0.234 120.176 121.223 -1.354 0.000 2.042 135 L HA -0.170 4.171 4.340 0.001 0.000 0.210 135 L C 1.854 177.988 176.870 -1.226 0.000 1.076 135 L CA 1.638 55.414 54.840 -1.773 0.000 0.749 135 L CB -0.623 40.386 42.059 -1.750 0.000 0.893 135 L HN -0.092 nan 8.230 nan 0.000 0.432 136 F N -1.977 117.498 119.950 -0.791 0.000 2.367 136 F HA -0.091 4.436 4.527 0.001 0.000 0.298 136 F C 1.964 177.589 175.800 -0.292 0.000 1.094 136 F CA 0.639 58.318 58.000 -0.534 0.000 1.409 136 F CB -0.763 37.980 39.000 -0.428 0.000 1.064 136 F HN 0.073 nan 8.300 nan 0.000 0.528 137 Y N -1.299 118.843 120.300 -0.264 0.000 2.242 137 Y HA -0.246 4.304 4.550 0.001 0.000 0.291 137 Y C 2.410 178.248 175.900 -0.103 0.000 1.137 137 Y CA 0.581 58.570 58.100 -0.185 0.000 1.181 137 Y CB -1.542 36.794 38.460 -0.206 0.000 0.989 137 Y HN 0.188 nan 8.280 nan 0.000 0.527 138 Y N 0.214 120.418 120.300 -0.159 0.000 2.153 138 Y HA -0.109 4.441 4.550 0.001 0.000 0.289 138 Y C 1.985 177.808 175.900 -0.128 0.000 1.127 138 Y CA 1.280 59.300 58.100 -0.134 0.000 1.131 138 Y CB -0.789 37.545 38.460 -0.209 0.000 0.995 138 Y HN 0.016 nan 8.280 nan 0.000 0.505 139 L N 0.103 120.995 121.223 -0.552 0.000 2.217 139 L HA 0.057 4.397 4.340 0.001 0.000 0.211 139 L C 1.579 178.296 176.870 -0.255 0.000 1.107 139 L CA 0.555 55.057 54.840 -0.564 0.000 0.783 139 L CB -0.959 40.828 42.059 -0.453 0.000 0.919 139 L HN 0.325 nan 8.230 nan 0.000 0.442 140 G N -0.930 107.806 108.800 -0.107 0.000 2.488 140 G HA2 0.452 4.413 3.960 0.001 0.000 0.318 140 G HA3 0.452 4.413 3.960 0.001 0.000 0.318 140 G C -0.824 174.090 174.900 0.024 0.000 1.188 140 G CA -0.201 44.910 45.100 0.017 0.000 0.944 140 G HN -0.109 nan 8.290 nan 0.000 0.495 141 T N 1.620 116.205 114.554 0.052 0.000 2.792 141 T HA 0.272 4.623 4.350 0.001 0.000 0.280 141 T C -0.010 174.728 174.700 0.064 0.000 0.990 141 T CA -0.595 61.529 62.100 0.041 0.000 0.960 141 T CB 0.810 69.696 68.868 0.030 0.000 0.939 141 T HN 0.428 nan 8.240 nan 0.000 0.439 142 N N 2.403 121.135 118.700 0.053 0.000 2.356 142 N HA 0.296 5.037 4.740 0.001 0.000 0.252 142 N C -0.285 175.270 175.510 0.076 0.000 1.241 142 N CA 0.092 53.182 53.050 0.067 0.000 0.861 142 N CB 0.375 38.889 38.487 0.045 0.000 1.075 142 N HN 0.791 nan 8.380 nan 0.000 0.461 143 A N 0.892 123.772 122.820 0.100 0.000 2.331 143 A HA 0.433 4.753 4.320 0.001 0.000 0.320 143 A C 1.202 178.890 177.584 0.174 0.000 1.138 143 A CA -0.575 51.519 52.037 0.095 0.000 0.790 143 A CB 0.598 19.635 19.000 0.062 0.000 1.206 143 A HN 0.678 nan 8.150 nan 0.000 0.470 144 T N -0.911 113.705 114.554 0.104 0.000 2.896 144 T HA -0.022 4.328 4.350 0.001 0.000 0.263 144 T C 0.600 175.331 174.700 0.051 0.000 1.050 144 T CA 0.978 63.119 62.100 0.068 0.000 1.140 144 T CB -0.438 68.422 68.868 -0.013 0.000 0.877 144 T HN 0.773 nan 8.240 nan 0.000 0.457 145 D N 1.484 121.895 120.400 0.018 0.000 2.894 145 D HA -0.149 4.492 4.640 0.001 0.000 0.216 145 D C 0.765 176.983 176.300 -0.137 0.000 1.245 145 D CA 0.836 54.813 54.000 -0.037 0.000 0.728 145 D CB -1.378 39.407 40.800 -0.026 0.000 0.924 145 D HN 0.467 nan 8.370 nan 0.000 0.395 146 T N -0.254 114.237 114.554 -0.105 0.000 2.699 146 T HA -0.204 4.146 4.350 0.001 0.000 0.268 146 T C 1.859 176.504 174.700 -0.092 0.000 1.036 146 T CA 2.234 64.264 62.100 -0.117 0.000 1.147 146 T CB -0.256 68.583 68.868 -0.048 0.000 0.862 146 T HN 0.599 nan 8.240 nan 0.000 0.446 147 T N -1.579 112.956 114.554 -0.032 0.000 3.148 147 T HA 0.046 4.396 4.350 0.001 0.000 0.253 147 T C 0.417 175.213 174.700 0.159 0.000 1.134 147 T CA 0.334 62.475 62.100 0.068 0.000 1.051 147 T CB -0.537 68.343 68.868 0.020 0.000 0.959 147 T HN 0.583 nan 8.240 nan 0.000 0.525 148 H N 0.237 119.308 119.070 0.001 0.000 2.862 148 H HA -0.125 4.432 4.556 0.001 0.000 0.290 148 H C 0.427 175.687 175.328 -0.113 0.000 1.211 148 H CA 0.849 56.896 56.048 -0.001 0.000 1.140 148 H CB -2.598 27.191 29.762 0.046 0.000 1.341 148 H HN 0.477 nan 8.280 nan 0.000 0.392 149 T N -0.164 114.350 114.554 -0.066 0.000 2.930 149 T HA 0.073 4.423 4.350 0.001 0.000 0.306 149 T C -0.900 173.622 174.700 -0.297 0.000 1.045 149 T CA -1.111 60.868 62.100 -0.202 0.000 1.134 149 T CB 0.805 69.569 68.868 -0.173 0.000 0.961 149 T HN 0.049 nan 8.240 nan 0.000 0.545 150 P HA -0.067 nan 4.420 nan 0.000 0.215 150 P C -0.627 176.604 177.300 -0.115 0.000 1.163 150 P CA 1.509 64.298 63.100 -0.518 0.000 0.894 150 P CB -0.028 31.334 31.700 -0.563 0.000 0.791 151 Y N -4.409 115.811 120.300 -0.132 0.000 2.625 151 Y HA 0.531 5.081 4.550 0.001 0.000 0.338 151 Y C -0.686 175.178 175.900 -0.059 0.000 1.123 151 Y CA -2.370 55.682 58.100 -0.080 0.000 1.046 151 Y CB 0.275 38.698 38.460 -0.062 0.000 1.299 151 Y HN -0.353 nan 8.280 nan 0.000 0.464 152 I N 4.326 125.024 120.570 0.213 0.000 2.436 152 I HA 0.186 4.356 4.170 0.001 0.000 0.289 152 I C -2.120 174.109 176.117 0.187 0.000 1.083 152 I CA -2.105 59.266 61.300 0.118 0.000 1.372 152 I CB -0.214 37.839 38.000 0.088 0.000 1.408 152 I HN 0.516 nan 8.210 nan 0.000 0.516 153 P HA 0.238 nan 4.420 nan 0.000 0.271 153 P C 0.308 177.665 177.300 0.093 0.000 1.218 153 P CA 0.232 63.388 63.100 0.094 0.000 0.780 153 P CB 0.691 32.387 31.700 -0.008 0.000 0.901 165 D N 0.118 120.517 120.400 -0.003 0.000 2.371 165 D HA 0.321 4.961 4.640 0.001 0.000 0.242 165 D C 1.734 178.031 176.300 -0.004 0.000 1.218 165 D CA 0.489 54.487 54.000 -0.003 0.000 0.945 165 D CB 0.655 41.454 40.800 -0.002 0.000 1.137 165 D HN 0.431 nan 8.370 nan 0.000 0.464 166 S N -0.331 115.366 115.700 -0.006 0.000 2.419 166 S HA -0.231 4.239 4.470 0.001 0.000 0.235 166 S C 1.754 176.345 174.600 -0.015 0.000 1.019 166 S CA 1.158 59.353 58.200 -0.009 0.000 0.982 166 S CB -0.705 62.490 63.200 -0.008 0.000 0.789 166 S HN 0.414 nan 8.310 nan 0.000 0.490 167 S N 1.377 117.069 115.700 -0.013 0.000 2.371 167 S HA -0.026 4.444 4.470 0.001 0.000 0.224 167 S C 2.074 176.664 174.600 -0.016 0.000 1.029 167 S CA 1.418 59.607 58.200 -0.020 0.000 0.978 167 S CB -0.769 62.423 63.200 -0.013 0.000 0.833 167 S HN 0.707 nan 8.310 nan 0.000 0.466 168 T N 2.636 117.195 114.554 0.009 0.000 2.821 168 T HA 0.075 4.426 4.350 0.001 0.000 0.267 168 T C 1.709 176.416 174.700 0.012 0.000 1.046 168 T CA 0.875 63.000 62.100 0.042 0.000 1.139 168 T CB -0.333 68.564 68.868 0.050 0.000 0.871 168 T HN 0.289 nan 8.240 nan 0.000 0.454 169 I N 0.965 121.528 120.570 -0.011 0.000 2.226 169 I HA -0.167 4.003 4.170 0.001 0.000 0.245 169 I C 2.621 178.696 176.117 -0.069 0.000 1.100 169 I CA 0.983 62.264 61.300 -0.032 0.000 1.374 169 I CB -0.275 37.713 38.000 -0.019 0.000 1.057 169 I HN 0.187 nan 8.210 nan 0.000 0.413 170 S N -0.096 115.563 115.700 -0.068 0.000 2.387 170 S HA -0.140 4.330 4.470 0.001 0.000 0.226 170 S C 2.032 176.542 174.600 -0.151 0.000 1.026 170 S CA 1.661 59.801 58.200 -0.100 0.000 0.972 170 S CB -0.254 62.901 63.200 -0.075 0.000 0.814 170 S HN 0.437 nan 8.310 nan 0.000 0.477 171 T N 2.964 117.435 114.554 -0.137 0.000 2.746 171 T HA 0.019 4.370 4.350 0.001 0.000 0.267 171 T C 1.728 176.295 174.700 -0.221 0.000 1.039 171 T CA 0.965 62.934 62.100 -0.220 0.000 1.142 171 T CB -0.439 68.311 68.868 -0.197 0.000 0.866 171 T HN 0.244 nan 8.240 nan 0.000 0.444 172 L N 0.827 122.001 121.223 -0.082 0.000 2.079 172 L HA -0.168 4.173 4.340 0.001 0.000 0.210 172 L C 2.877 179.647 176.870 -0.167 0.000 1.081 172 L CA 1.350 56.180 54.840 -0.017 0.000 0.752 172 L CB -0.594 41.446 42.059 -0.031 0.000 0.896 172 L HN 0.349 nan 8.230 nan 0.000 0.433 173 Q N -0.739 118.871 119.800 -0.316 0.000 2.181 173 Q HA -0.187 4.154 4.340 0.001 0.000 0.205 173 Q C 2.284 178.056 176.000 -0.381 0.000 0.980 173 Q CA 1.636 57.093 55.803 -0.578 0.000 0.862 173 Q CB -0.131 28.284 28.738 -0.539 0.000 0.905 173 Q HN 0.418 nan 8.270 nan 0.000 0.429 174 S N -0.067 115.432 115.700 -0.335 0.000 2.515 174 S HA -0.025 4.446 4.470 0.001 0.000 0.231 174 S C 0.731 175.106 174.600 -0.376 0.000 0.987 174 S CA 0.581 58.566 58.200 -0.358 0.000 0.936 174 S CB 0.019 62.932 63.200 -0.478 0.000 0.766 174 S HN 0.258 nan 8.310 nan 0.000 0.528 175 F N 1.335 121.185 119.950 -0.167 0.000 2.660 175 F HA 0.252 4.779 4.527 0.001 0.000 0.302 175 F C 0.731 176.517 175.800 -0.023 0.000 1.103 175 F CA -0.767 57.139 58.000 -0.156 0.000 1.340 175 F CB -0.301 38.533 39.000 -0.277 0.000 1.048 175 F HN 0.014 nan 8.300 nan 0.000 0.551 176 D N 0.467 120.974 120.400 0.179 0.000 2.835 176 D HA -0.174 4.466 4.640 0.001 0.000 0.230 176 D C -1.079 175.503 176.300 0.471 0.000 1.130 176 D CA 0.313 54.541 54.000 0.380 0.000 0.738 176 D CB -1.075 40.089 40.800 0.607 0.000 1.090 176 D HN 0.011 nan 8.370 nan 0.000 0.433 177 V N 2.223 122.209 119.914 0.121 0.000 2.349 177 V HA 0.364 4.484 4.120 0.001 0.000 0.284 177 V C -0.325 175.694 176.094 -0.126 0.000 1.014 177 V CA -0.680 61.690 62.300 0.116 0.000 0.826 177 V CB 0.981 32.789 31.823 -0.025 0.000 1.009 177 V HN 0.091 nan 8.190 nan 0.000 0.431 178 Y N 3.155 123.508 120.300 0.089 0.000 2.434 178 Y HA 0.650 5.201 4.550 0.001 0.000 0.341 178 Y C 0.839 176.758 175.900 0.033 0.000 0.965 178 Y CA -0.531 57.600 58.100 0.051 0.000 1.205 178 Y CB 1.339 39.828 38.460 0.048 0.000 1.121 178 Y HN 0.706 nan 8.280 nan 0.000 0.507 179 A N 3.127 126.006 122.820 0.098 0.000 2.511 179 A HA 0.252 4.572 4.320 0.001 0.000 0.242 179 A C 0.225 177.850 177.584 0.068 0.000 1.069 179 A CA -0.283 51.793 52.037 0.065 0.000 0.763 179 A CB 0.162 19.176 19.000 0.023 0.000 1.001 179 A HN 0.651 nan 8.150 nan 0.000 0.498 180 E N 3.223 123.443 120.200 0.033 0.000 2.546 180 E HA 0.239 4.590 4.350 0.001 0.000 0.227 180 E C 0.591 177.228 176.600 0.061 0.000 1.009 180 E CA -0.171 56.251 56.400 0.036 0.000 0.813 180 E CB 0.835 30.521 29.700 -0.023 0.000 1.269 180 E HN 0.697 nan 8.360 nan 0.000 0.432 181 L N 0.446 121.698 121.223 0.049 0.000 2.191 181 L HA -0.167 4.173 4.340 0.001 0.000 0.212 181 L C 1.992 178.887 176.870 0.042 0.000 1.103 181 L CA 1.399 56.261 54.840 0.037 0.000 0.769 181 L CB -0.326 41.746 42.059 0.022 0.000 0.908 181 L HN 0.235 nan 8.230 nan 0.000 0.438 182 S N -1.336 114.399 115.700 0.058 0.000 2.575 182 S HA 0.019 4.490 4.470 0.001 0.000 0.215 182 S C 0.441 175.076 174.600 0.058 0.000 0.966 182 S CA -0.552 57.672 58.200 0.040 0.000 0.911 182 S CB -0.438 62.781 63.200 0.031 0.000 0.780 182 S HN 0.191 nan 8.310 nan 0.000 0.514 183 F N 3.587 123.502 119.950 -0.059 0.000 2.504 183 F HA 0.392 4.920 4.527 0.001 0.000 0.369 183 F C -0.128 175.603 175.800 -0.114 0.000 1.082 183 F CA 0.259 58.214 58.000 -0.076 0.000 1.216 183 F CB 0.679 39.628 39.000 -0.086 0.000 1.108 183 F HN -0.045 nan 8.300 nan 0.000 0.554 184 T N 8.243 122.368 114.554 -0.715 0.000 2.842 184 T HA 0.294 4.644 4.350 0.001 0.000 0.308 184 T C -2.549 171.636 174.700 -0.858 0.000 1.041 184 T CA -1.322 60.434 62.100 -0.574 0.000 0.964 184 T CB 0.964 69.628 68.868 -0.340 0.000 0.972 184 T HN 0.324 nan 8.240 nan 0.000 0.460 185 P HA 0.039 nan 4.420 nan 0.000 0.262 185 P C 0.287 177.356 177.300 -0.385 0.000 1.182 185 P CA -0.295 62.285 63.100 -0.865 0.000 0.761 185 P CB 0.409 31.254 31.700 -1.426 0.000 0.795 186 R N 1.325 121.814 120.500 -0.018 0.000 2.643 186 R HA 0.227 4.567 4.340 0.001 0.000 0.270 186 R C 0.088 176.515 176.300 0.212 0.000 1.061 186 R CA -0.022 56.127 56.100 0.082 0.000 1.107 186 R CB -0.398 29.961 30.300 0.097 0.000 0.999 186 R HN 0.455 nan 8.270 nan 0.000 0.460 187 T N -2.201 112.406 114.554 0.087 0.000 3.331 187 T HA 0.079 4.430 4.350 0.001 0.000 0.282 187 T C -0.343 174.389 174.700 0.052 0.000 1.010 187 T CA -0.573 61.582 62.100 0.091 0.000 0.928 187 T CB -0.084 68.806 68.868 0.036 0.000 1.154 187 T HN 0.761 nan 8.240 nan 0.000 0.516 188 D N -0.052 120.371 120.400 0.039 0.000 2.670 188 D HA 0.133 4.773 4.640 0.001 0.000 0.255 188 D C -0.108 176.187 176.300 -0.010 0.000 1.286 188 D CA -0.433 53.572 54.000 0.009 0.000 0.830 188 D CB -0.340 40.459 40.800 -0.003 0.000 1.065 188 D HN 0.145 nan 8.370 nan 0.000 0.486 189 T N 0.113 114.661 114.554 -0.010 0.000 2.916 189 T HA 0.360 4.710 4.350 0.001 0.000 0.303 189 T C 0.182 174.857 174.700 -0.042 0.000 1.025 189 T CA -0.124 61.941 62.100 -0.058 0.000 1.142 189 T CB 1.572 70.391 68.868 -0.082 0.000 0.947 189 T HN 0.012 nan 8.240 nan 0.000 0.544 190 V N 4.046 123.928 119.914 -0.052 0.000 2.668 190 V HA 0.358 4.478 4.120 0.001 0.000 0.304 190 V C -0.091 175.988 176.094 -0.025 0.000 1.071 190 V CA -1.257 61.025 62.300 -0.031 0.000 0.894 190 V CB 1.781 33.590 31.823 -0.024 0.000 1.008 190 V HN 0.935 nan 8.190 nan 0.000 0.425 191 N N 3.217 121.910 118.700 -0.011 0.000 2.735 191 N HA -0.202 4.538 4.740 0.001 0.000 0.248 191 N C 1.145 176.686 175.510 0.050 0.000 1.083 191 N CA 1.838 54.893 53.050 0.010 0.000 0.703 191 N CB -1.079 37.416 38.487 0.013 0.000 1.005 191 N HN 1.763 nan 8.380 nan 0.000 0.550 192 G N -2.341 106.463 108.800 0.007 0.000 2.148 192 G HA2 -0.286 3.674 3.960 0.001 0.000 0.254 192 G HA3 -0.286 3.674 3.960 0.001 0.000 0.254 192 G C 0.135 174.938 174.900 -0.162 0.000 0.981 192 G CA 1.120 46.220 45.100 0.001 0.000 0.670 192 G HN 0.949 nan 8.290 nan 0.000 0.528 193 T N -1.326 113.127 114.554 -0.169 0.000 2.853 193 T HA 0.887 5.237 4.350 0.001 0.000 0.311 193 T C -0.989 173.577 174.700 -0.223 0.000 1.307 193 T CA 0.717 62.629 62.100 -0.313 0.000 1.019 193 T CB 1.569 70.290 68.868 -0.244 0.000 1.264 193 T HN 1.951 nan 8.240 nan 0.000 0.497 194 A N 3.784 126.446 122.820 -0.263 0.000 2.577 194 A HA 0.826 5.146 4.320 0.001 0.000 0.297 194 A C -3.127 174.364 177.584 -0.155 0.000 1.060 194 A CA -1.277 50.666 52.037 -0.157 0.000 0.697 194 A CB 1.505 20.438 19.000 -0.111 0.000 1.281 194 A HN 0.595 nan 8.150 nan 0.000 0.402 195 P HA 0.308 nan 4.420 nan 0.000 0.277 195 P C 0.961 178.228 177.300 -0.055 0.000 1.276 195 P CA 0.562 63.630 63.100 -0.053 0.000 0.788 195 P CB 0.836 32.520 31.700 -0.026 0.000 1.114 196 A N 0.913 123.711 122.820 -0.036 0.000 2.019 196 A HA -0.151 4.170 4.320 0.001 0.000 0.219 196 A C 1.236 178.805 177.584 -0.025 0.000 1.164 196 A CA 1.391 53.409 52.037 -0.030 0.000 0.644 196 A CB -1.404 17.583 19.000 -0.022 0.000 0.805 196 A HN 0.725 nan 8.150 nan 0.000 0.449 197 N N 1.118 119.806 118.700 -0.019 0.000 3.250 197 N HA 0.084 4.824 4.740 0.001 0.000 0.307 197 N C -0.323 175.181 175.510 -0.009 0.000 1.355 197 N CA 0.671 53.715 53.050 -0.011 0.000 1.192 197 N CB -0.608 37.877 38.487 -0.004 0.000 1.478 197 N HN 0.374 nan 8.380 nan 0.000 0.543 198 T N -3.681 110.863 114.554 -0.018 0.000 2.901 198 T HA 0.587 4.937 4.350 0.001 0.000 0.293 198 T C -0.595 174.105 174.700 0.001 0.000 1.084 198 T CA -0.811 61.282 62.100 -0.011 0.000 1.008 198 T CB 1.691 70.525 68.868 -0.055 0.000 1.170 198 T HN -0.098 nan 8.240 nan 0.000 0.509 199 V N 1.942 121.873 119.914 0.029 0.000 2.378 199 V HA 0.548 4.669 4.120 0.001 0.000 0.288 199 V C -1.153 175.005 176.094 0.107 0.000 1.016 199 V CA -0.682 61.617 62.300 -0.002 0.000 0.840 199 V CB 1.016 32.812 31.823 -0.046 0.000 0.994 199 V HN 0.890 nan 8.190 nan 0.000 0.431 200 W N 6.165 127.320 121.300 -0.242 0.000 2.728 200 W HA 0.356 5.017 4.660 0.001 0.000 0.324 200 W C 0.336 176.732 176.519 -0.205 0.000 1.012 200 W CA -0.447 56.757 57.345 -0.234 0.000 1.279 200 W CB 0.833 30.199 29.460 -0.156 0.000 1.289 200 W HN 0.884 nan 8.180 nan 0.000 0.418 201 H N 1.815 120.349 119.070 -0.894 0.000 3.211 201 H HA -0.186 4.370 4.556 0.001 0.000 0.240 201 H C 1.247 176.137 175.328 -0.729 0.000 1.148 201 H CA 2.061 57.630 56.048 -0.799 0.000 1.160 201 H CB -1.541 27.926 29.762 -0.492 0.000 1.232 201 H HN 0.472 nan 8.280 nan 0.000 0.321 202 T N -2.815 111.246 114.554 -0.822 0.000 3.058 202 T HA 0.539 4.889 4.350 0.001 0.000 0.278 202 T C 0.968 175.194 174.700 -0.789 0.000 0.974 202 T CA 0.478 62.227 62.100 -0.586 0.000 0.893 202 T CB 1.801 70.511 68.868 -0.263 0.000 1.138 202 T HN 0.690 nan 8.240 nan 0.000 0.529 203 G N 0.525 108.504 108.800 -1.367 0.000 2.349 203 G HA2 0.560 4.521 3.960 0.001 0.000 0.294 203 G HA3 0.560 4.521 3.960 0.001 0.000 0.294 203 G C -1.211 173.398 174.900 -0.484 0.000 1.380 203 G CA -0.445 44.191 45.100 -0.774 0.000 0.811 203 G HN 0.530 nan 8.290 nan 0.000 0.519 204 A N -0.396 122.450 122.820 0.043 0.000 2.498 204 A HA 0.554 4.875 4.320 0.001 0.000 0.239 204 A C 0.310 177.957 177.584 0.105 0.000 1.068 204 A CA 0.251 52.406 52.037 0.197 0.000 0.766 204 A CB -0.138 18.966 19.000 0.173 0.000 1.003 204 A HN 0.647 nan 8.150 nan 0.000 0.497 205 N N 0.414 119.222 118.700 0.181 0.000 2.372 205 N HA 0.558 5.299 4.740 0.001 0.000 0.285 205 N C -0.381 175.248 175.510 0.198 0.000 1.008 205 N CA -0.225 52.942 53.050 0.196 0.000 0.880 205 N CB 1.898 40.552 38.487 0.278 0.000 1.239 205 N HN 0.859 nan 8.380 nan 0.000 0.484 206 A N 1.813 124.724 122.820 0.152 0.000 2.294 206 A HA 0.606 4.926 4.320 0.001 0.000 0.330 206 A C -0.485 177.133 177.584 0.056 0.000 1.133 206 A CA -0.530 51.571 52.037 0.107 0.000 0.836 206 A CB 0.442 19.478 19.000 0.061 0.000 1.190 206 A HN 0.513 nan 8.150 nan 0.000 0.492 207 L N 1.118 122.318 121.223 -0.038 0.000 2.439 207 L HA 0.426 4.767 4.340 0.001 0.000 0.269 207 L C 1.141 177.730 176.870 -0.468 0.000 1.179 207 L CA 0.633 55.231 54.840 -0.404 0.000 0.828 207 L CB 0.491 42.389 42.059 -0.269 0.000 1.106 207 L HN 0.780 nan 8.230 nan 0.000 0.467 208 A N 1.688 124.011 122.820 -0.829 0.000 2.511 208 A HA 0.298 4.618 4.320 0.001 0.000 0.242 208 A C 1.113 178.586 177.584 -0.185 0.000 1.069 208 A CA 0.439 52.291 52.037 -0.308 0.000 0.763 208 A CB -0.004 18.925 19.000 -0.119 0.000 1.001 208 A HN 0.903 nan 8.150 nan 0.000 0.498 209 S N 1.316 116.972 115.700 -0.073 0.000 2.501 209 S HA 0.029 4.499 4.470 0.001 0.000 0.220 209 S C 0.671 175.268 174.600 -0.006 0.000 0.997 209 S CA 0.797 58.977 58.200 -0.035 0.000 0.919 209 S CB -0.201 62.992 63.200 -0.011 0.000 0.778 209 S HN 0.643 nan 8.310 nan 0.000 0.523 210 T N 3.378 117.935 114.554 0.006 0.000 2.743 210 T HA 0.673 5.024 4.350 0.001 0.000 0.293 210 T C 0.197 174.925 174.700 0.046 0.000 0.945 210 T CA -0.289 61.827 62.100 0.027 0.000 1.030 210 T CB 1.180 70.067 68.868 0.032 0.000 0.912 210 T HN 0.495 nan 8.240 nan 0.000 0.483 211 A N 2.469 125.319 122.820 0.051 0.000 2.511 211 A HA 0.531 4.851 4.320 0.001 0.000 0.242 211 A C 1.592 179.207 177.584 0.053 0.000 1.069 211 A CA 0.381 52.460 52.037 0.070 0.000 0.763 211 A CB -0.661 18.379 19.000 0.066 0.000 1.001 211 A HN 1.535 nan 8.150 nan 0.000 0.498 212 G N 1.694 110.520 108.800 0.043 0.000 2.213 212 G HA2 -0.178 3.782 3.960 0.001 0.000 0.236 212 G HA3 -0.178 3.782 3.960 0.001 0.000 0.236 212 G C -0.124 174.777 174.900 0.001 0.000 0.991 212 G CA 0.335 45.433 45.100 -0.003 0.000 0.629 212 G HN 0.814 nan 8.290 nan 0.000 0.517 213 D N 2.492 122.925 120.400 0.055 0.000 2.210 213 D HA 0.522 5.162 4.640 0.001 0.000 0.249 213 D C -1.739 174.626 176.300 0.109 0.000 1.078 213 D CA -1.276 52.768 54.000 0.073 0.000 0.875 213 D CB 1.891 42.748 40.800 0.095 0.000 1.175 213 D HN 0.207 nan 8.370 nan 0.000 0.440 214 P HA 0.210 nan 4.420 nan 0.000 0.276 214 P C -1.074 176.162 177.300 -0.107 0.000 1.244 214 P CA -0.294 62.697 63.100 -0.182 0.000 0.801 214 P CB 0.583 32.133 31.700 -0.249 0.000 1.006 215 Y N -1.683 118.318 120.300 -0.499 0.000 2.656 215 Y HA 0.735 5.285 4.550 0.001 0.000 0.334 215 Y C -1.744 173.753 175.900 -0.673 0.000 1.179 215 Y CA -1.505 56.384 58.100 -0.352 0.000 1.050 215 Y CB 0.713 39.162 38.460 -0.019 0.000 1.308 215 Y HN 0.108 nan 8.280 nan 0.000 0.456 216 F N 2.206 122.242 119.950 0.144 0.000 2.576 216 F HA 0.742 5.269 4.527 0.001 0.000 0.313 216 F C -0.956 175.094 175.800 0.418 0.000 1.078 216 F CA -1.204 56.844 58.000 0.079 0.000 0.921 216 F CB 2.148 41.020 39.000 -0.213 0.000 1.232 216 F HN 0.292 nan 8.300 nan 0.000 0.459 217 I N 2.330 123.276 120.570 0.627 0.000 2.439 217 I HA 0.470 4.640 4.170 0.001 0.000 0.285 217 I C -0.063 176.255 176.117 0.334 0.000 1.021 217 I CA -0.990 60.619 61.300 0.515 0.000 1.091 217 I CB 1.102 39.398 38.000 0.494 0.000 1.242 217 I HN 0.718 nan 8.210 nan 0.000 0.439 218 A N 5.255 128.047 122.820 -0.046 0.000 2.371 218 A HA 0.256 4.577 4.320 0.001 0.000 0.257 218 A C 0.496 178.046 177.584 -0.056 0.000 1.089 218 A CA -0.292 51.372 52.037 -0.622 0.000 0.794 218 A CB 0.041 18.095 19.000 -1.576 0.000 1.029 218 A HN 0.744 nan 8.150 nan 0.000 0.488 219 N N 0.865 119.549 118.700 -0.027 0.000 2.315 219 N HA 0.199 4.939 4.740 0.001 0.000 0.270 219 N C 1.291 176.820 175.510 0.032 0.000 1.329 219 N CA 1.992 55.111 53.050 0.115 0.000 0.860 219 N CB -0.071 38.490 38.487 0.123 0.000 1.095 219 N HN 1.435 nan 8.380 nan 0.000 0.487 220 G N 2.702 111.535 108.800 0.056 0.000 2.199 220 G HA2 -0.289 3.671 3.960 0.001 0.000 0.254 220 G HA3 -0.289 3.671 3.960 0.001 0.000 0.254 220 G C 0.653 175.430 174.900 -0.204 0.000 0.982 220 G CA 0.382 45.413 45.100 -0.115 0.000 0.632 220 G HN 0.660 nan 8.290 nan 0.000 0.529 221 W N 1.271 122.561 121.300 -0.018 0.000 3.211 221 W HA 0.522 5.182 4.660 0.001 0.000 0.292 221 W C 1.733 178.271 176.519 0.032 0.000 1.268 221 W CA 0.021 57.346 57.345 -0.034 0.000 1.702 221 W CB 0.365 29.753 29.460 -0.120 0.000 1.092 221 W HN 0.505 nan 8.180 nan 0.000 0.643 222 G N 1.198 110.170 108.800 0.288 0.000 2.537 222 G HA2 0.386 4.346 3.960 0.001 0.000 0.297 222 G HA3 0.386 4.346 3.960 0.001 0.000 0.297 222 G C -2.377 172.620 174.900 0.162 0.000 1.310 222 G CA -1.202 44.057 45.100 0.265 0.000 1.027 222 G HN -0.339 nan 8.290 nan 0.000 0.505 223 P HA 0.220 nan 4.420 nan 0.000 0.268 223 P C -0.905 176.378 177.300 -0.028 0.000 1.204 223 P CA 0.298 63.412 63.100 0.024 0.000 0.768 223 P CB 1.027 32.796 31.700 0.115 0.000 0.842 224 K N 2.179 122.419 120.400 -0.267 0.000 2.435 224 K HA 0.589 4.910 4.320 0.001 0.000 0.251 224 K C -1.090 175.202 176.600 -0.514 0.000 0.954 224 K CA -0.619 55.571 56.287 -0.163 0.000 0.820 224 K CB 1.911 34.436 32.500 0.041 0.000 1.292 224 K HN 0.358 nan 8.250 nan 0.000 0.436 225 Y N 0.792 121.177 120.300 0.142 0.000 2.421 225 Y HA 0.388 4.938 4.550 0.001 0.000 0.339 225 Y C -0.932 175.000 175.900 0.054 0.000 0.996 225 Y CA -1.020 57.151 58.100 0.119 0.000 1.046 225 Y CB 1.490 39.979 38.460 0.048 0.000 1.226 225 Y HN 0.338 nan 8.280 nan 0.000 0.445 226 L N 4.492 125.771 121.223 0.093 0.000 2.275 226 L HA 0.496 4.836 4.340 0.001 0.000 0.288 226 L C -0.622 176.225 176.870 -0.038 0.000 1.046 226 L CA -0.159 54.576 54.840 -0.175 0.000 0.805 226 L CB 0.620 42.249 42.059 -0.717 0.000 1.193 226 L HN 0.712 nan 8.230 nan 0.000 0.426 227 N N 2.119 120.819 118.700 -0.000 0.000 2.372 227 N HA 0.255 4.996 4.740 0.001 0.000 0.291 227 N C -0.257 175.283 175.510 0.050 0.000 1.024 227 N CA 0.132 53.203 53.050 0.035 0.000 0.873 227 N CB 1.782 40.303 38.487 0.057 0.000 1.206 227 N HN 0.697 nan 8.380 nan 0.000 0.486 228 S N 2.302 118.011 115.700 0.014 0.000 2.663 228 S HA 0.111 4.581 4.470 0.001 0.000 0.243 228 S C 0.877 175.358 174.600 -0.199 0.000 1.009 228 S CA -0.362 57.811 58.200 -0.045 0.000 0.988 228 S CB 0.230 63.454 63.200 0.040 0.000 0.896 228 S HN 0.618 nan 8.310 nan 0.000 0.502 229 Q N 0.270 119.935 119.800 -0.225 0.000 2.123 229 Q HA 0.065 4.405 4.340 0.001 0.000 0.199 229 Q C -0.459 175.045 176.000 -0.827 0.000 0.966 229 Q CA 1.040 56.526 55.803 -0.528 0.000 0.845 229 Q CB -0.092 28.307 28.738 -0.564 0.000 0.907 229 Q HN 0.802 nan 8.270 nan 0.000 0.439 230 Y N -0.106 120.123 120.300 -0.118 0.000 2.584 230 Y HA 0.461 5.012 4.550 0.001 0.000 0.358 230 Y C 0.532 176.313 175.900 -0.199 0.000 1.028 230 Y CA -0.177 57.824 58.100 -0.166 0.000 1.148 230 Y CB 1.019 39.409 38.460 -0.116 0.000 1.126 230 Y HN 0.208 nan 8.280 nan 0.000 0.658 231 G N 0.009 108.672 108.800 -0.229 0.000 2.725 231 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 231 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 231 G C -1.399 173.363 174.900 -0.231 0.000 1.357 231 G CA -1.053 43.893 45.100 -0.258 0.000 0.866 231 G HN 0.195 nan 8.290 nan 0.000 0.548 232 Y N 1.157 121.403 120.300 -0.091 0.000 2.342 232 Y HA 0.654 5.205 4.550 0.001 0.000 0.334 232 Y C 0.959 176.730 175.900 -0.214 0.000 1.067 232 Y CA -0.289 57.676 58.100 -0.224 0.000 1.128 232 Y CB 1.837 40.029 38.460 -0.446 0.000 1.200 232 Y HN 0.572 nan 8.280 nan 0.000 0.464 233 Q N 3.585 123.427 119.800 0.070 0.000 2.305 233 Q HA 0.571 4.912 4.340 0.001 0.000 0.271 233 Q C -1.404 174.616 176.000 0.033 0.000 1.046 233 Q CA -0.617 55.207 55.803 0.035 0.000 0.798 233 Q CB 2.887 31.646 28.738 0.035 0.000 1.286 233 Q HN 0.621 nan 8.270 nan 0.000 0.435 234 I N 2.541 123.142 120.570 0.052 0.000 2.355 234 I HA 0.334 4.505 4.170 0.001 0.000 0.288 234 I C -0.487 175.651 176.117 0.036 0.000 0.999 234 I CA -0.929 60.417 61.300 0.077 0.000 1.163 234 I CB 1.582 39.692 38.000 0.182 0.000 1.316 234 I HN 0.241 nan 8.210 nan 0.000 0.454 235 V N 5.697 125.644 119.914 0.055 0.000 2.439 235 V HA 0.549 4.670 4.120 0.001 0.000 0.282 235 V C 0.462 176.611 176.094 0.092 0.000 1.039 235 V CA -0.472 61.825 62.300 -0.006 0.000 0.913 235 V CB 1.481 33.272 31.823 -0.053 0.000 0.983 235 V HN 0.823 nan 8.190 nan 0.000 0.460 236 A N 7.391 130.184 122.820 -0.045 0.000 2.399 236 A HA 0.749 5.070 4.320 0.001 0.000 0.327 236 A C -2.714 174.751 177.584 -0.197 0.000 1.367 236 A CA -1.694 50.326 52.037 -0.028 0.000 0.842 236 A CB 0.552 19.522 19.000 -0.050 0.000 1.142 236 A HN 0.625 nan 8.150 nan 0.000 0.495 237 P HA 0.194 nan 4.420 nan 0.000 0.268 237 P C -0.029 177.330 177.300 0.099 0.000 1.205 237 P CA 0.144 63.217 63.100 -0.044 0.000 0.771 237 P CB 0.365 32.097 31.700 0.054 0.000 0.858 238 F N 1.018 120.915 119.950 -0.088 0.000 2.592 238 F HA 0.196 4.724 4.527 0.001 0.000 0.280 238 F C 0.632 176.464 175.800 0.053 0.000 1.083 238 F CA 0.311 58.197 58.000 -0.189 0.000 1.365 238 F CB 0.142 38.657 39.000 -0.808 0.000 1.100 238 F HN -0.020 nan 8.300 nan 0.000 0.633 239 V N 0.675 120.665 119.914 0.126 0.000 2.686 239 V HA 0.502 4.622 4.120 0.001 0.000 0.306 239 V C -0.140 175.868 176.094 -0.144 0.000 1.065 239 V CA -0.623 61.675 62.300 -0.003 0.000 0.894 239 V CB 1.796 33.434 31.823 -0.309 0.000 1.004 239 V HN 0.253 nan 8.190 nan 0.000 0.424 240 T N 1.202 115.691 114.554 -0.109 0.000 2.883 240 T HA 0.731 5.082 4.350 0.001 0.000 0.284 240 T C 1.263 175.885 174.700 -0.130 0.000 1.041 240 T CA 0.069 62.093 62.100 -0.127 0.000 1.007 240 T CB 1.959 70.781 68.868 -0.075 0.000 1.220 240 T HN 0.794 nan 8.240 nan 0.000 0.552 241 A N 0.505 123.268 122.820 -0.095 0.000 1.948 241 A HA -0.025 4.295 4.320 0.001 0.000 0.220 241 A C 2.328 179.901 177.584 -0.019 0.000 1.177 241 A CA 2.521 54.523 52.037 -0.058 0.000 0.636 241 A CB -1.942 17.040 19.000 -0.030 0.000 0.815 241 A HN 0.921 nan 8.150 nan 0.000 0.449 242 T N -0.222 114.325 114.554 -0.012 0.000 2.720 242 T HA -0.185 4.165 4.350 0.001 0.000 0.268 242 T C 2.030 176.758 174.700 0.046 0.000 1.037 242 T CA 2.049 64.157 62.100 0.012 0.000 1.144 242 T CB -0.217 68.651 68.868 -0.000 0.000 0.864 242 T HN 0.639 nan 8.240 nan 0.000 0.444 243 Q N 0.360 120.198 119.800 0.063 0.000 2.204 243 Q HA 0.396 4.736 4.340 0.001 0.000 0.198 243 Q C 2.470 178.634 176.000 0.274 0.000 0.946 243 Q CA 1.022 56.939 55.803 0.190 0.000 0.859 243 Q CB -0.402 28.512 28.738 0.293 0.000 0.946 243 Q HN 0.499 nan 8.270 nan 0.000 0.474 244 A N -0.156 122.712 122.820 0.080 0.000 1.929 244 A HA -0.143 4.178 4.320 0.001 0.000 0.216 244 A C 0.726 178.413 177.584 0.171 0.000 1.176 244 A CA 0.770 52.848 52.037 0.069 0.000 0.628 244 A CB 0.007 18.820 19.000 -0.312 0.000 0.816 244 A HN 0.252 nan 8.150 nan 0.000 0.444 245 Q N -0.605 119.255 119.800 0.100 0.000 1.669 245 Q HA -0.255 4.085 4.340 0.001 0.000 0.383 245 Q C 0.728 176.791 176.000 0.104 0.000 0.879 245 Q CA 1.767 57.627 55.803 0.095 0.000 0.787 245 Q CB -1.547 27.255 28.738 0.107 0.000 3.896 245 Q HN 0.859 nan 8.270 nan 0.000 0.687 246 D N 0.498 120.962 120.400 0.107 0.000 2.378 246 D HA -0.090 4.550 4.640 0.001 0.000 0.222 246 D C 1.358 177.740 176.300 0.137 0.000 0.980 246 D CA 1.670 55.732 54.000 0.103 0.000 0.907 246 D CB -0.451 40.398 40.800 0.081 0.000 0.899 246 D HN 0.663 nan 8.370 nan 0.000 0.527 247 T N -1.923 112.751 114.554 0.200 0.000 3.007 247 T HA -0.190 4.160 4.350 0.001 0.000 0.270 247 T C 0.952 175.833 174.700 0.301 0.000 1.107 247 T CA 0.445 62.703 62.100 0.264 0.000 1.118 247 T CB -0.655 68.458 68.868 0.409 0.000 0.889 247 T HN 0.132 nan 8.240 nan 0.000 0.506 248 N N 1.574 120.409 118.700 0.224 0.000 2.641 248 N HA -0.187 4.554 4.740 0.001 0.000 0.267 248 N C -0.664 174.994 175.510 0.247 0.000 1.087 248 N CA 1.037 54.191 53.050 0.173 0.000 0.731 248 N CB -1.944 36.628 38.487 0.142 0.000 0.886 248 N HN 0.975 nan 8.380 nan 0.000 0.547 249 Y N -2.377 117.923 120.300 -0.000 0.000 2.713 249 Y HA 0.730 5.281 4.550 0.001 0.000 0.335 249 Y C -0.675 175.174 175.900 -0.084 0.000 1.222 249 Y CA -0.493 57.582 58.100 -0.041 0.000 1.061 249 Y CB 0.502 38.929 38.460 -0.057 0.000 1.314 249 Y HN 0.211 nan 8.280 nan 0.000 0.453 250 T N 0.709 115.182 114.554 -0.135 0.000 2.906 250 T HA 0.770 5.120 4.350 0.001 0.000 0.295 250 T C -1.864 172.768 174.700 -0.114 0.000 1.061 250 T CA -0.658 61.295 62.100 -0.244 0.000 1.000 250 T CB 2.048 70.838 68.868 -0.130 0.000 1.103 250 T HN 1.113 nan 8.240 nan 0.000 0.486 251 L N 1.518 122.665 121.223 -0.127 0.000 2.445 251 L HA 0.863 5.204 4.340 0.001 0.000 0.262 251 L C -0.763 176.015 176.870 -0.153 0.000 0.974 251 L CA 0.237 55.029 54.840 -0.080 0.000 0.822 251 L CB 2.089 44.174 42.059 0.043 0.000 1.339 251 L HN 1.360 nan 8.230 nan 0.000 0.409 252 S N 0.511 116.044 115.700 -0.278 0.000 2.669 252 S HA 0.750 5.221 4.470 0.001 0.000 0.266 252 S C -0.864 173.339 174.600 -0.661 0.000 1.149 252 S CA -0.251 57.568 58.200 -0.636 0.000 0.842 252 S CB 1.136 64.127 63.200 -0.349 0.000 1.160 252 S HN 0.980 nan 8.310 nan 0.000 0.487 253 T N -0.800 113.317 114.554 -0.729 0.000 2.888 253 T HA 0.801 5.151 4.350 0.001 0.000 0.284 253 T C -0.581 173.937 174.700 -0.303 0.000 1.017 253 T CA -0.787 61.063 62.100 -0.417 0.000 1.022 253 T CB 0.806 69.511 68.868 -0.272 0.000 1.013 253 T HN 0.694 nan 8.240 nan 0.000 0.465 254 I N 2.066 122.470 120.570 -0.277 0.000 2.447 254 I HA 0.369 4.539 4.170 0.001 0.000 0.287 254 I C -0.116 175.855 176.117 -0.244 0.000 1.023 254 I CA -0.767 60.365 61.300 -0.280 0.000 1.083 254 I CB 2.147 39.890 38.000 -0.428 0.000 1.245 254 I HN 0.652 nan 8.210 nan 0.000 0.434 255 S N 7.232 122.829 115.700 -0.172 0.000 2.565 255 S HA 0.762 5.233 4.470 0.001 0.000 0.290 255 S C -0.389 174.098 174.600 -0.188 0.000 1.150 255 S CA -0.643 57.397 58.200 -0.267 0.000 1.058 255 S CB 1.520 64.633 63.200 -0.146 0.000 1.032 255 S HN 0.451 nan 8.310 nan 0.000 0.510 256 M N 2.009 121.444 119.600 -0.274 0.000 2.446 256 M HA 0.413 4.893 4.480 0.001 0.000 0.294 256 M C -0.083 176.215 176.300 -0.003 0.000 1.158 256 M CA -0.611 54.633 55.300 -0.092 0.000 0.899 256 M CB 2.371 34.941 32.600 -0.050 0.000 1.687 256 M HN 0.698 nan 8.290 nan 0.000 0.455 257 S N 0.097 115.719 115.700 -0.130 0.000 2.694 257 S HA 0.701 5.171 4.470 0.001 0.000 0.278 257 S C 0.245 174.914 174.600 0.115 0.000 1.152 257 S CA -0.461 57.667 58.200 -0.121 0.000 1.010 257 S CB 0.975 63.774 63.200 -0.668 0.000 1.104 257 S HN 0.770 nan 8.310 nan 0.000 0.547 258 T N -1.139 113.579 114.554 0.272 0.000 2.770 258 T HA 0.441 4.792 4.350 0.001 0.000 0.281 258 T C -0.036 174.715 174.700 0.085 0.000 0.981 258 T CA -0.613 61.617 62.100 0.216 0.000 0.955 258 T CB -0.056 68.985 68.868 0.288 0.000 1.060 258 T HN 0.618 nan 8.240 nan 0.000 0.531 259 T N 3.500 118.026 114.554 -0.045 0.000 2.728 259 T HA 0.450 4.801 4.350 0.001 0.000 0.296 259 T C -1.874 172.605 174.700 -0.369 0.000 0.940 259 T CA -0.793 61.176 62.100 -0.219 0.000 1.013 259 T CB 0.667 69.406 68.868 -0.215 0.000 0.912 259 T HN 0.588 nan 8.240 nan 0.000 0.484 260 P HA 0.218 nan 4.420 nan 0.000 0.277 260 P C 0.067 177.038 177.300 -0.548 0.000 1.271 260 P CA -0.584 61.956 63.100 -0.935 0.000 0.795 260 P CB 0.595 31.115 31.700 -1.967 0.000 1.101 261 S N -0.038 115.391 115.700 -0.452 0.000 2.558 261 S HA 0.101 4.571 4.470 0.001 0.000 0.293 261 S C 1.059 175.500 174.600 -0.265 0.000 1.292 261 S CA 1.316 59.352 58.200 -0.274 0.000 1.063 261 S CB -1.195 61.889 63.200 -0.192 0.000 0.831 261 S HN 0.947 nan 8.310 nan 0.000 0.499 262 T N 0.122 114.556 114.554 -0.200 0.000 7.776 262 T HA -0.213 4.137 4.350 0.001 0.000 0.302 262 T C 0.095 174.684 174.700 -0.185 0.000 2.093 262 T CA 0.909 62.906 62.100 -0.172 0.000 3.360 262 T CB -2.360 66.415 68.868 -0.155 0.000 1.793 262 T HN 0.706 nan 8.240 nan 0.000 1.076 263 V N 3.499 123.275 119.914 -0.230 0.000 2.498 263 V HA 0.628 4.749 4.120 0.001 0.000 0.279 263 V C 1.109 177.095 176.094 -0.179 0.000 1.048 263 V CA 0.125 62.300 62.300 -0.209 0.000 0.967 263 V CB 1.343 33.006 31.823 -0.267 0.000 0.988 263 V HN 0.835 nan 8.190 nan 0.000 0.473 264 T N 2.018 116.490 114.554 -0.136 0.000 2.859 264 T HA 0.598 4.948 4.350 0.001 0.000 0.281 264 T C -0.373 174.229 174.700 -0.163 0.000 1.005 264 T CA -0.736 61.271 62.100 -0.155 0.000 1.025 264 T CB 1.501 70.283 68.868 -0.143 0.000 0.977 264 T HN 0.266 nan 8.240 nan 0.000 0.458 265 V N 6.248 126.031 119.914 -0.219 0.000 2.493 265 V HA 0.217 4.337 4.120 0.001 0.000 0.292 265 V C -1.308 174.577 176.094 -0.348 0.000 1.016 265 V CA -1.016 61.126 62.300 -0.262 0.000 1.097 265 V CB -0.259 31.434 31.823 -0.216 0.000 0.947 265 V HN 0.839 nan 8.190 nan 0.000 0.479 266 P HA 0.218 nan 4.420 nan 0.000 0.274 266 P C -0.370 176.477 177.300 -0.755 0.000 1.246 266 P CA -0.299 62.321 63.100 -0.801 0.000 0.795 266 P CB 0.816 31.619 31.700 -1.495 0.000 1.006 267 T N 1.754 115.887 114.554 -0.702 0.000 2.794 267 T HA 0.366 4.716 4.350 0.001 0.000 0.280 267 T C -0.658 173.598 174.700 -0.741 0.000 0.987 267 T CA 0.022 61.799 62.100 -0.537 0.000 0.993 267 T CB 0.308 68.992 68.868 -0.307 0.000 0.939 267 T HN 0.342 nan 8.240 nan 0.000 0.449 268 W N 1.179 122.111 121.300 -0.613 0.000 2.647 268 W HA 0.679 5.339 4.660 0.001 0.000 0.353 268 W C 0.326 176.504 176.519 -0.569 0.000 1.080 268 W CA -0.690 56.230 57.345 -0.708 0.000 1.208 268 W CB 1.582 30.468 29.460 -0.958 0.000 1.396 268 W HN 0.504 nan 8.180 nan 0.000 0.573 269 S N 1.724 117.281 115.700 -0.238 0.000 2.592 269 S HA 0.677 5.148 4.470 0.001 0.000 0.275 269 S C -1.675 172.749 174.600 -0.294 0.000 1.169 269 S CA -0.642 57.522 58.200 -0.061 0.000 0.958 269 S CB 0.040 63.207 63.200 -0.056 0.000 1.095 269 S HN 0.280 nan 8.310 nan 0.000 0.471 270 F N 4.048 124.152 119.950 0.257 0.000 2.603 270 F HA 0.557 5.084 4.527 0.001 0.000 0.317 270 F C -1.440 174.449 175.800 0.148 0.000 1.066 270 F CA -1.771 56.347 58.000 0.196 0.000 0.941 270 F CB 1.731 40.861 39.000 0.217 0.000 1.291 270 F HN 0.340 nan 8.300 nan 0.000 0.472 271 P HA 0.012 nan 4.420 nan 0.000 0.217 271 P C 0.459 177.871 177.300 0.186 0.000 1.150 271 P CA 0.927 64.147 63.100 0.200 0.000 0.832 271 P CB 0.202 32.002 31.700 0.167 0.000 0.787 272 G N -0.373 108.550 108.800 0.206 0.000 2.412 272 G HA2 0.527 4.488 3.960 0.001 0.000 0.318 272 G HA3 0.527 4.488 3.960 0.001 0.000 0.318 272 G C -0.391 174.591 174.900 0.136 0.000 1.146 272 G CA -0.124 45.072 45.100 0.160 0.000 0.882 272 G HN 0.300 nan 8.290 nan 0.000 0.501 273 A N -0.602 122.278 122.820 0.100 0.000 2.466 273 A HA 0.507 4.827 4.320 0.001 0.000 0.238 273 A C 0.824 178.455 177.584 0.078 0.000 1.074 273 A CA 0.576 52.611 52.037 -0.003 0.000 0.774 273 A CB -0.477 18.543 19.000 0.032 0.000 1.015 273 A HN 2.029 nan 8.150 nan 0.000 0.498 274 C N -1.289 117.917 119.300 -0.157 0.000 3.291 274 C HA 1.009 5.470 4.460 0.001 0.000 0.316 274 C C -0.210 174.570 174.990 -0.349 0.000 1.391 274 C CA -0.058 58.814 59.018 -0.243 0.000 1.394 274 C CB 0.917 28.452 27.740 -0.342 0.000 1.744 274 C HN 2.262 nan 8.230 nan 0.000 0.461 275 A N 0.581 123.115 122.820 -0.477 0.000 2.610 275 A HA 0.996 5.316 4.320 0.001 0.000 0.291 275 A C -1.271 176.111 177.584 -0.336 0.000 1.086 275 A CA -0.344 51.479 52.037 -0.356 0.000 0.677 275 A CB 1.188 20.171 19.000 -0.029 0.000 1.278 275 A HN 2.300 nan 8.150 nan 0.000 0.414 276 F N -1.215 118.548 119.950 -0.312 0.000 2.654 276 F HA 0.799 5.326 4.527 0.001 0.000 0.308 276 F C -0.916 174.742 175.800 -0.237 0.000 1.108 276 F CA -0.656 57.188 58.000 -0.261 0.000 0.957 276 F CB 1.742 40.647 39.000 -0.159 0.000 1.309 276 F HN 0.699 nan 8.300 nan 0.000 0.446 277 Q N 2.523 122.327 119.800 0.007 0.000 2.330 277 Q HA 0.627 4.968 4.340 0.001 0.000 0.269 277 Q C -1.643 174.362 176.000 0.009 0.000 1.022 277 Q CA -0.987 54.754 55.803 -0.104 0.000 0.796 277 Q CB 2.445 31.075 28.738 -0.180 0.000 1.271 277 Q HN 0.817 nan 8.270 nan 0.000 0.450 278 V N 4.570 124.487 119.914 0.005 0.000 2.572 278 V HA -0.031 4.090 4.120 0.001 0.000 0.291 278 V C 0.664 176.731 176.094 -0.044 0.000 1.039 278 V CA 0.223 62.529 62.300 0.011 0.000 1.055 278 V CB 1.319 33.148 31.823 0.010 0.000 0.969 278 V HN 0.888 nan 8.190 nan 0.000 0.482 279 Q N 2.525 122.328 119.800 0.004 0.000 2.387 279 Q HA 0.256 4.597 4.340 0.001 0.000 0.212 279 Q C 0.631 176.676 176.000 0.075 0.000 0.925 279 Q CA 0.599 56.438 55.803 0.060 0.000 0.901 279 Q CB 0.737 29.565 28.738 0.151 0.000 1.020 279 Q HN 0.864 nan 8.270 nan 0.000 0.545 280 E N -1.055 119.195 120.200 0.084 0.000 2.331 280 E HA 0.475 4.825 4.350 0.001 0.000 0.275 280 E C -0.622 176.037 176.600 0.098 0.000 0.895 280 E CA 0.004 56.478 56.400 0.123 0.000 0.753 280 E CB 1.618 31.450 29.700 0.221 0.000 1.216 280 E HN 0.225 nan 8.360 nan 0.000 0.434 281 G N 2.755 111.619 108.800 0.106 0.000 2.500 281 G HA2 -0.125 3.836 3.960 0.001 0.000 0.209 281 G HA3 -0.125 3.836 3.960 0.001 0.000 0.209 281 G C -1.173 173.755 174.900 0.047 0.000 1.283 281 G CA -0.650 44.503 45.100 0.089 0.000 0.960 281 G HN 0.553 nan 8.290 nan 0.000 0.528 282 R N -0.879 119.640 120.500 0.031 0.000 2.510 282 R HA 0.572 4.912 4.340 0.001 0.000 0.294 282 R C -1.129 175.163 176.300 -0.014 0.000 1.056 282 R CA -0.721 55.386 56.100 0.010 0.000 0.918 282 R CB 2.341 32.648 30.300 0.011 0.000 1.187 282 R HN 0.518 nan 8.270 nan 0.000 0.437 283 V N 3.568 123.471 119.914 -0.019 0.000 2.487 283 V HA 0.371 4.491 4.120 0.001 0.000 0.298 283 V C 0.008 176.049 176.094 -0.088 0.000 1.028 283 V CA -0.920 61.352 62.300 -0.047 0.000 0.860 283 V CB 2.214 34.040 31.823 0.005 0.000 0.991 283 V HN 0.424 nan 8.190 nan 0.000 0.427 284 V N 5.253 124.979 119.914 -0.313 0.000 2.509 284 V HA 0.524 4.644 4.120 0.001 0.000 0.284 284 V C -0.054 175.946 176.094 -0.157 0.000 1.047 284 V CA -0.362 61.727 62.300 -0.352 0.000 0.952 284 V CB 1.784 33.129 31.823 -0.797 0.000 0.988 284 V HN 0.613 nan 8.190 nan 0.000 0.469 285 V N 5.064 124.989 119.914 0.018 0.000 2.735 285 V HA 0.600 4.721 4.120 0.001 0.000 0.310 285 V C -0.671 175.504 176.094 0.134 0.000 1.061 285 V CA -0.339 62.062 62.300 0.167 0.000 0.913 285 V CB 1.991 33.934 31.823 0.200 0.000 1.005 285 V HN 1.006 nan 8.190 nan 0.000 0.428 286 Q N 5.334 125.260 119.800 0.209 0.000 2.290 286 Q HA 0.642 4.982 4.340 0.001 0.000 0.269 286 Q C -1.860 174.281 176.000 0.234 0.000 1.016 286 Q CA -0.502 55.414 55.803 0.189 0.000 0.754 286 Q CB 1.826 30.672 28.738 0.180 0.000 1.247 286 Q HN 0.784 nan 8.270 nan 0.000 0.451 287 I N 3.629 124.317 120.570 0.195 0.000 2.465 287 I HA 0.582 4.752 4.170 0.001 0.000 0.291 287 I C 0.896 177.169 176.117 0.260 0.000 1.014 287 I CA -0.401 61.023 61.300 0.206 0.000 1.093 287 I CB 1.766 39.800 38.000 0.057 0.000 1.267 287 I HN 0.958 nan 8.210 nan 0.000 0.431 288 G N 5.265 114.213 108.800 0.247 0.000 2.634 288 G HA2 -0.281 3.679 3.960 0.001 0.000 0.309 288 G HA3 -0.281 3.679 3.960 0.001 0.000 0.309 288 G C 0.310 175.335 174.900 0.208 0.000 1.265 288 G CA 0.525 45.769 45.100 0.240 0.000 0.998 288 G HN 0.677 nan 8.290 nan 0.000 0.551 289 D N 0.346 120.853 120.400 0.178 0.000 2.342 289 D HA 0.251 4.891 4.640 0.001 0.000 0.221 289 D C 0.394 176.706 176.300 0.020 0.000 1.101 289 D CA 0.233 54.265 54.000 0.054 0.000 0.837 289 D CB 0.068 40.845 40.800 -0.039 0.000 0.938 289 D HN 0.313 nan 8.370 nan 0.000 0.508 290 Y N 1.249 121.589 120.300 0.067 0.000 2.300 290 Y HA 0.371 4.921 4.550 0.001 0.000 0.328 290 Y C 1.091 177.027 175.900 0.060 0.000 1.270 290 Y CA -0.980 57.159 58.100 0.064 0.000 1.352 290 Y CB 0.585 39.087 38.460 0.070 0.000 1.286 290 Y HN -0.170 nan 8.280 nan 0.000 0.536 291 A N 1.509 124.465 122.820 0.228 0.000 2.462 291 A HA 0.530 4.850 4.320 0.001 0.000 0.243 291 A C 0.156 177.827 177.584 0.145 0.000 1.076 291 A CA -0.205 51.921 52.037 0.147 0.000 0.773 291 A CB -0.480 18.589 19.000 0.115 0.000 1.010 291 A HN 0.870 nan 8.150 nan 0.000 0.493 292 A N 2.107 124.997 122.820 0.116 0.000 2.483 292 A HA 0.540 4.860 4.320 0.001 0.000 0.238 292 A C 0.541 178.166 177.584 0.069 0.000 1.070 292 A CA 0.488 52.585 52.037 0.099 0.000 0.770 292 A CB -0.081 18.983 19.000 0.105 0.000 1.008 292 A HN 0.907 nan 8.150 nan 0.000 0.497 293 T N 1.419 115.998 114.554 0.041 0.000 2.886 293 T HA 0.399 4.749 4.350 0.001 0.000 0.292 293 T C -0.699 173.995 174.700 -0.010 0.000 1.012 293 T CA -0.469 61.642 62.100 0.018 0.000 0.982 293 T CB 1.424 70.297 68.868 0.008 0.000 1.018 293 T HN 0.733 nan 8.240 nan 0.000 0.451 294 E N 2.719 122.912 120.200 -0.012 0.000 2.146 294 E HA 0.453 4.804 4.350 0.001 0.000 0.282 294 E C -1.100 175.490 176.600 -0.017 0.000 0.989 294 E CA -0.644 55.739 56.400 -0.029 0.000 0.799 294 E CB 0.542 30.231 29.700 -0.020 0.000 1.088 294 E HN 0.289 nan 8.360 nan 0.000 0.397 295 L N 3.319 124.534 121.223 -0.014 0.000 2.343 295 L HA 0.573 4.914 4.340 0.001 0.000 0.275 295 L C 0.692 177.558 176.870 -0.007 0.000 1.056 295 L CA -0.026 54.804 54.840 -0.016 0.000 0.804 295 L CB 1.824 43.877 42.059 -0.010 0.000 1.203 295 L HN 0.644 nan 8.230 nan 0.000 0.440 296 G N -0.178 108.610 108.800 -0.019 0.000 3.175 296 G HA2 0.487 4.448 3.960 0.001 0.000 0.255 296 G HA3 0.487 4.448 3.960 0.001 0.000 0.255 296 G C -1.009 173.864 174.900 -0.046 0.000 1.352 296 G CA -0.686 44.408 45.100 -0.009 0.000 1.037 296 G HN 0.495 nan 8.290 nan 0.000 0.556 297 S N -0.439 115.240 115.700 -0.035 0.000 2.626 297 S HA 0.331 4.802 4.470 0.001 0.000 0.303 297 S C 1.539 175.937 174.600 -0.338 0.000 1.256 297 S CA 1.017 59.154 58.200 -0.105 0.000 1.069 297 S CB 0.391 63.582 63.200 -0.016 0.000 0.807 297 S HN 2.154 nan 8.310 nan 0.000 0.500 298 G N 2.796 111.285 108.800 -0.519 0.000 2.212 298 G HA2 -0.248 3.713 3.960 0.001 0.000 0.266 298 G HA3 -0.248 3.713 3.960 0.001 0.000 0.266 298 G C -0.263 174.268 174.900 -0.615 0.000 0.978 298 G CA 0.166 44.669 45.100 -0.996 0.000 0.632 298 G HN 0.676 nan 8.290 nan 0.000 0.537 299 D N 0.148 120.337 120.400 -0.350 0.000 2.399 299 D HA 0.472 5.112 4.640 0.001 0.000 0.241 299 D C 0.456 176.549 176.300 -0.344 0.000 1.133 299 D CA 0.194 54.025 54.000 -0.281 0.000 0.890 299 D CB 1.755 42.458 40.800 -0.161 0.000 1.201 299 D HN 0.195 nan 8.370 nan 0.000 0.432 300 V N 1.050 120.732 119.914 -0.388 0.000 2.495 300 V HA 0.662 4.782 4.120 0.001 0.000 0.298 300 V C 0.007 175.808 176.094 -0.489 0.000 1.031 300 V CA -0.872 61.166 62.300 -0.436 0.000 0.871 300 V CB 1.678 33.267 31.823 -0.389 0.000 0.988 300 V HN 0.675 nan 8.190 nan 0.000 0.432 301 A N 4.497 126.849 122.820 -0.780 0.000 2.330 301 A HA 0.873 5.193 4.320 0.001 0.000 0.327 301 A C -1.287 175.865 177.584 -0.720 0.000 1.155 301 A CA -0.408 51.138 52.037 -0.820 0.000 0.803 301 A CB 1.027 19.324 19.000 -1.172 0.000 1.208 301 A HN 0.798 nan 8.150 nan 0.000 0.477 302 F N 2.611 122.059 119.950 -0.837 0.000 2.493 302 F HA 0.739 5.266 4.527 0.001 0.000 0.329 302 F C -1.197 174.292 175.800 -0.518 0.000 1.126 302 F CA -1.039 56.524 58.000 -0.728 0.000 0.937 302 F CB 1.394 39.735 39.000 -1.099 0.000 1.146 302 F HN 0.359 nan 8.300 nan 0.000 0.442 303 I N 8.159 127.942 120.570 -1.312 0.000 2.411 303 I HA 0.388 4.558 4.170 0.001 0.000 0.284 303 I C -2.391 173.147 176.117 -0.965 0.000 1.012 303 I CA -2.175 58.577 61.300 -0.913 0.000 1.119 303 I CB 1.487 39.023 38.000 -0.772 0.000 1.261 303 I HN 0.432 nan 8.210 nan 0.000 0.448 304 P HA 0.097 nan 4.420 nan 0.000 0.267 304 P C 0.364 177.616 177.300 -0.080 0.000 1.200 304 P CA -0.193 62.778 63.100 -0.214 0.000 0.772 304 P CB 0.547 32.278 31.700 0.052 0.000 0.855 305 G N 1.212 110.018 108.800 0.010 0.000 2.491 305 G HA2 0.339 4.299 3.960 0.001 0.000 0.238 305 G HA3 0.339 4.299 3.960 0.001 0.000 0.238 305 G C 1.017 175.989 174.900 0.119 0.000 1.277 305 G CA 0.222 45.380 45.100 0.097 0.000 0.851 305 G HN 0.856 nan 8.290 nan 0.000 0.573 306 G N -0.359 108.533 108.800 0.154 0.000 2.205 306 G HA2 -0.214 3.746 3.960 0.001 0.000 0.261 306 G HA3 -0.214 3.746 3.960 0.001 0.000 0.261 306 G C 0.314 175.293 174.900 0.131 0.000 0.980 306 G CA 0.429 45.606 45.100 0.127 0.000 0.632 306 G HN 1.276 nan 8.290 nan 0.000 0.533 307 V N 1.419 121.428 119.914 0.159 0.000 2.439 307 V HA 0.430 4.551 4.120 0.001 0.000 0.282 307 V C 0.653 176.906 176.094 0.264 0.000 1.039 307 V CA -0.779 61.625 62.300 0.173 0.000 0.913 307 V CB 1.677 33.585 31.823 0.142 0.000 0.983 307 V HN 0.389 nan 8.190 nan 0.000 0.460 308 E N 4.043 124.369 120.200 0.209 0.000 2.383 308 E HA 0.489 4.839 4.350 0.001 0.000 0.264 308 E C -0.935 175.871 176.600 0.343 0.000 1.050 308 E CA 0.049 56.569 56.400 0.199 0.000 0.896 308 E CB 0.969 30.714 29.700 0.075 0.000 0.982 308 E HN 0.575 nan 8.360 nan 0.000 0.424 309 F N -0.851 119.198 119.950 0.165 0.000 2.693 309 F HA 0.623 5.150 4.527 0.001 0.000 0.309 309 F C -1.399 174.559 175.800 0.262 0.000 1.129 309 F CA -1.230 56.891 58.000 0.203 0.000 0.948 309 F CB 1.289 40.422 39.000 0.222 0.000 1.315 309 F HN 0.113 nan 8.300 nan 0.000 0.447 310 K N 1.502 122.136 120.400 0.389 0.000 2.469 310 K HA 0.638 4.959 4.320 0.001 0.000 0.254 310 K C -2.050 174.806 176.600 0.426 0.000 0.939 310 K CA -0.972 55.463 56.287 0.247 0.000 0.812 310 K CB 2.951 35.510 32.500 0.100 0.000 1.301 310 K HN 0.809 nan 8.250 nan 0.000 0.433 311 Y N -0.530 119.943 120.300 0.287 0.000 2.544 311 Y HA 0.685 5.235 4.550 0.001 0.000 0.342 311 Y C -1.538 174.470 175.900 0.179 0.000 1.062 311 Y CA -1.373 56.832 58.100 0.175 0.000 1.023 311 Y CB 1.107 39.649 38.460 0.136 0.000 1.308 311 Y HN 0.654 nan 8.280 nan 0.000 0.457 312 Y N -0.581 119.759 120.300 0.067 0.000 2.624 312 Y HA 0.722 5.272 4.550 0.001 0.000 0.334 312 Y C -1.294 174.641 175.900 0.059 0.000 1.155 312 Y CA -1.492 56.595 58.100 -0.021 0.000 1.046 312 Y CB 1.363 39.774 38.460 -0.081 0.000 1.316 312 Y HN 0.782 nan 8.280 nan 0.000 0.457 313 S N 1.233 117.056 115.700 0.205 0.000 2.457 313 S HA 0.274 4.744 4.470 0.001 0.000 0.289 313 S C 0.342 175.051 174.600 0.181 0.000 1.163 313 S CA -0.449 57.817 58.200 0.110 0.000 1.078 313 S CB 0.802 64.055 63.200 0.089 0.000 0.987 313 S HN 0.782 nan 8.310 nan 0.000 0.482 314 E N 2.862 123.114 120.200 0.087 0.000 2.170 314 E HA 0.155 4.505 4.350 0.001 0.000 0.191 314 E C 0.935 177.524 176.600 -0.018 0.000 0.981 314 E CA 0.339 56.789 56.400 0.084 0.000 0.830 314 E CB 0.032 29.760 29.700 0.046 0.000 0.775 314 E HN 0.744 nan 8.360 nan 0.000 0.470 315 A N 0.104 122.928 122.820 0.006 0.000 2.332 315 A HA 0.126 4.447 4.320 0.001 0.000 0.258 315 A C 0.350 177.985 177.584 0.085 0.000 1.087 315 A CA -0.283 51.755 52.037 0.002 0.000 0.802 315 A CB 0.059 19.113 19.000 0.090 0.000 1.042 315 A HN 0.072 nan 8.150 nan 0.000 0.489 316 Y N -0.243 120.192 120.300 0.225 0.000 2.333 316 Y HA 0.030 4.581 4.550 0.001 0.000 0.290 316 Y C 0.441 176.605 175.900 0.440 0.000 1.144 316 Y CA 1.692 59.967 58.100 0.293 0.000 1.228 316 Y CB -0.214 38.395 38.460 0.249 0.000 0.985 316 Y HN 0.513 nan 8.280 nan 0.000 0.542 317 F N -0.728 119.433 119.950 0.352 0.000 2.588 317 F HA 0.584 5.111 4.527 0.001 0.000 0.318 317 F C -0.864 175.054 175.800 0.196 0.000 1.155 317 F CA -0.954 57.237 58.000 0.319 0.000 0.967 317 F CB 1.213 40.355 39.000 0.236 0.000 1.236 317 F HN -0.405 nan 8.300 nan 0.000 0.455 318 S N 4.960 120.457 115.700 -0.338 0.000 2.570 318 S HA 0.613 5.083 4.470 0.001 0.000 0.286 318 S C -1.582 172.695 174.600 -0.538 0.000 1.099 318 S CA -0.958 57.089 58.200 -0.255 0.000 0.913 318 S CB 2.231 65.364 63.200 -0.112 0.000 1.085 318 S HN 0.659 nan 8.310 nan 0.000 0.480 319 K N 1.780 122.027 120.400 -0.256 0.000 2.507 319 K HA 0.679 4.999 4.320 0.001 0.000 0.251 319 K C -1.258 175.272 176.600 -0.115 0.000 0.943 319 K CA -0.658 55.510 56.287 -0.198 0.000 0.794 319 K CB 1.379 33.882 32.500 0.005 0.000 1.188 319 K HN 0.550 nan 8.250 nan 0.000 0.428 320 V N 1.645 121.454 119.914 -0.176 0.000 2.914 320 V HA 0.637 4.758 4.120 0.001 0.000 0.314 320 V C -1.229 174.773 176.094 -0.154 0.000 1.084 320 V CA -1.189 61.026 62.300 -0.143 0.000 0.963 320 V CB 1.645 33.317 31.823 -0.252 0.000 1.025 320 V HN 0.726 nan 8.190 nan 0.000 0.432 321 L N 3.824 124.962 121.223 -0.141 0.000 2.275 321 L HA 0.700 5.040 4.340 0.001 0.000 0.288 321 L C -0.896 175.905 176.870 -0.115 0.000 1.046 321 L CA -0.121 54.571 54.840 -0.246 0.000 0.805 321 L CB 0.829 42.639 42.059 -0.415 0.000 1.193 321 L HN 0.802 nan 8.230 nan 0.000 0.426 322 F N 5.738 125.503 119.950 -0.308 0.000 2.507 322 F HA 0.703 5.230 4.527 0.001 0.000 0.325 322 F C -1.272 174.344 175.800 -0.307 0.000 1.116 322 F CA -0.654 57.176 58.000 -0.285 0.000 0.930 322 F CB 1.790 40.579 39.000 -0.351 0.000 1.146 322 F HN 0.341 nan 8.300 nan 0.000 0.447 323 V N 5.181 124.374 119.914 -1.202 0.000 2.789 323 V HA 0.802 4.923 4.120 0.001 0.000 0.311 323 V C -1.480 173.838 176.094 -1.293 0.000 1.073 323 V CA -0.130 61.548 62.300 -1.037 0.000 0.921 323 V CB 2.022 33.271 31.823 -0.957 0.000 1.009 323 V HN 0.918 nan 8.190 nan 0.000 0.426 324 S N 4.056 119.321 115.700 -0.725 0.000 2.548 324 S HA 0.570 5.041 4.470 0.001 0.000 0.276 324 S C -0.736 173.850 174.600 -0.023 0.000 1.129 324 S CA -0.153 57.821 58.200 -0.377 0.000 0.931 324 S CB 1.906 64.973 63.200 -0.221 0.000 1.068 324 S HN 1.291 nan 8.310 nan 0.000 0.480 325 S N 3.061 118.857 115.700 0.160 0.000 2.523 325 S HA 0.712 5.182 4.470 0.001 0.000 0.275 325 S C 0.500 175.189 174.600 0.148 0.000 1.281 325 S CA 0.922 59.259 58.200 0.229 0.000 1.050 325 S CB -0.299 63.057 63.200 0.261 0.000 0.937 325 S HN 2.081 nan 8.310 nan 0.000 0.492 326 G N 2.771 111.656 108.800 0.143 0.000 2.541 326 G HA2 -0.117 3.843 3.960 0.001 0.000 0.686 326 G HA3 -0.117 3.843 3.960 0.001 0.000 0.686 326 G C 0.319 175.257 174.900 0.063 0.000 1.286 326 G CA -0.038 45.126 45.100 0.106 0.000 0.894 326 G HN 1.532 nan 8.290 nan 0.000 0.575 327 S N -1.777 113.952 115.700 0.050 0.000 2.535 327 S HA 0.335 4.805 4.470 0.001 0.000 0.214 327 S C 0.556 175.156 174.600 0.000 0.000 0.980 327 S CA 1.195 59.402 58.200 0.011 0.000 0.907 327 S CB 0.439 63.649 63.200 0.016 0.000 0.790 327 S HN 0.547 nan 8.310 nan 0.000 0.510 328 D N 1.296 121.714 120.400 0.031 0.000 2.938 328 D HA 0.441 5.082 4.640 0.001 0.000 0.369 328 D C 0.633 176.935 176.300 0.002 0.000 1.301 328 D CA -0.235 53.786 54.000 0.036 0.000 0.805 328 D CB 0.597 41.456 40.800 0.099 0.000 1.161 328 D HN 0.415 nan 8.370 nan 0.000 0.474 329 G N 0.005 108.705 108.800 -0.166 0.000 2.516 329 G HA2 0.133 4.093 3.960 0.001 0.000 0.276 329 G HA3 0.133 4.093 3.960 0.001 0.000 0.276 329 G C 1.114 175.468 174.900 -0.909 0.000 1.390 329 G CA -0.533 44.210 45.100 -0.595 0.000 1.050 329 G HN 0.258 nan 8.290 nan 0.000 0.519 330 L N 0.291 120.723 121.223 -1.318 0.000 1.997 330 L HA -0.188 4.153 4.340 0.001 0.000 0.216 330 L C 2.625 179.034 176.870 -0.768 0.000 1.074 330 L CA 3.168 57.354 54.840 -1.089 0.000 0.763 330 L CB -0.693 40.728 42.059 -1.063 0.000 0.890 330 L HN 0.720 nan 8.230 nan 0.000 0.434 331 D N -1.503 118.438 120.400 -0.764 0.000 2.117 331 D HA -0.284 4.356 4.640 0.001 0.000 0.197 331 D C 2.041 178.148 176.300 -0.321 0.000 0.987 331 D CA 1.529 55.205 54.000 -0.540 0.000 0.829 331 D CB -0.664 39.886 40.800 -0.416 0.000 0.961 331 D HN 0.491 nan 8.370 nan 0.000 0.460 332 Q N 0.518 120.170 119.800 -0.246 0.000 2.167 332 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 332 Q C 1.915 177.837 176.000 -0.130 0.000 0.970 332 Q CA 1.276 56.971 55.803 -0.181 0.000 0.855 332 Q CB -0.523 28.140 28.738 -0.124 0.000 0.911 332 Q HN 0.347 nan 8.270 nan 0.000 0.438 333 N N -0.347 118.287 118.700 -0.110 0.000 2.084 333 N HA -0.135 4.605 4.740 0.001 0.000 0.190 333 N C 1.659 177.178 175.510 0.015 0.000 1.030 333 N CA 1.313 54.379 53.050 0.027 0.000 0.849 333 N CB -0.094 38.498 38.487 0.175 0.000 1.012 333 N HN 0.354 nan 8.380 nan 0.000 0.423 334 L N 0.456 121.630 121.223 -0.082 0.000 2.056 334 L HA -0.111 4.229 4.340 0.001 0.000 0.207 334 L C 2.535 179.382 176.870 -0.039 0.000 1.078 334 L CA 0.599 55.420 54.840 -0.033 0.000 0.749 334 L CB -0.399 41.594 42.059 -0.110 0.000 0.901 334 L HN -0.025 nan 8.230 nan 0.000 0.433 335 V N 0.290 120.129 119.914 -0.125 0.000 2.261 335 V HA -0.289 3.831 4.120 0.001 0.000 0.246 335 V C 2.203 178.229 176.094 -0.113 0.000 1.047 335 V CA 1.972 64.154 62.300 -0.197 0.000 1.015 335 V CB -0.638 30.916 31.823 -0.449 0.000 0.642 335 V HN 0.502 nan 8.190 nan 0.000 0.446 336 N N 0.813 119.462 118.700 -0.084 0.000 2.223 336 N HA -0.102 4.638 4.740 0.001 0.000 0.185 336 N C 1.656 177.178 175.510 0.019 0.000 1.016 336 N CA 1.517 54.551 53.050 -0.027 0.000 0.863 336 N CB -0.487 37.995 38.487 -0.007 0.000 0.983 336 N HN 0.544 nan 8.380 nan 0.000 0.429 337 G N -1.004 107.819 108.800 0.038 0.000 3.042 337 G HA2 0.310 4.270 3.960 0.001 0.000 0.212 337 G HA3 0.310 4.270 3.960 0.001 0.000 0.212 337 G C 0.675 175.602 174.900 0.045 0.000 1.166 337 G CA 0.348 45.479 45.100 0.052 0.000 0.767 337 G HN 0.411 nan 8.290 nan 0.000 0.546 338 G N -0.694 108.139 108.800 0.055 0.000 3.119 338 G HA2 0.642 4.602 3.960 0.001 0.000 0.206 338 G HA3 0.642 4.602 3.960 0.001 0.000 0.206 338 G C -1.084 173.886 174.900 0.117 0.000 1.313 338 G CA -0.449 44.697 45.100 0.076 0.000 1.010 338 G HN 0.066 nan 8.290 nan 0.000 0.578 339 E N -0.210 120.086 120.200 0.159 0.000 2.408 339 E HA 0.264 4.615 4.350 0.001 0.000 0.275 339 E C -0.956 175.796 176.600 0.254 0.000 0.935 339 E CA -0.627 55.891 56.400 0.196 0.000 0.775 339 E CB 2.100 31.886 29.700 0.143 0.000 1.277 339 E HN 0.553 nan 8.360 nan 0.000 0.455 340 E N 1.032 121.360 120.200 0.213 0.000 2.442 340 E HA 0.023 4.374 4.350 0.001 0.000 0.262 340 E C -0.676 176.015 176.600 0.152 0.000 1.004 340 E CA 0.477 56.891 56.400 0.024 0.000 0.928 340 E CB 0.986 30.678 29.700 -0.014 0.000 0.937 340 E HN 0.286 nan 8.360 nan 0.000 0.446 341 W N 2.084 123.262 121.300 -0.203 0.000 3.138 341 W HA 0.162 4.823 4.660 0.001 0.000 0.331 341 W C -0.354 176.080 176.519 -0.142 0.000 1.166 341 W CA -0.710 56.561 57.345 -0.123 0.000 1.212 341 W CB 1.805 31.220 29.460 -0.075 0.000 1.399 341 W HN 0.535 nan 8.180 nan 0.000 0.514 342 S N 2.284 117.591 115.700 -0.654 0.000 2.574 342 S HA 0.251 4.721 4.470 0.001 0.000 0.242 342 S C -0.211 174.026 174.600 -0.605 0.000 0.982 342 S CA -0.258 57.633 58.200 -0.514 0.000 0.977 342 S CB 0.441 63.410 63.200 -0.385 0.000 0.814 342 S HN 0.307 nan 8.310 nan 0.000 0.464 343 S N 0.414 115.629 115.700 -0.807 0.000 2.564 343 S HA 0.481 4.951 4.470 0.001 0.000 0.274 343 S C 0.719 175.278 174.600 -0.068 0.000 1.124 343 S CA -0.283 57.647 58.200 -0.450 0.000 0.869 343 S CB 1.640 64.531 63.200 -0.516 0.000 1.105 343 S HN 0.580 nan 8.310 nan 0.000 0.472 344 V N 1.091 120.969 119.914 -0.059 0.000 3.306 344 V HA 0.329 4.450 4.120 0.001 0.000 0.264 344 V C 0.684 176.855 176.094 0.128 0.000 1.149 344 V CA 0.570 62.907 62.300 0.063 0.000 1.143 344 V CB -0.407 31.401 31.823 -0.025 0.000 0.767 344 V HN 0.511 nan 8.190 nan 0.000 0.476 345 S N 1.160 116.883 115.700 0.039 0.000 2.565 345 S HA 0.757 5.227 4.470 0.001 0.000 0.290 345 S C -0.394 174.288 174.600 0.137 0.000 1.150 345 S CA -0.522 57.618 58.200 -0.101 0.000 1.058 345 S CB 1.175 64.222 63.200 -0.255 0.000 1.032 345 S HN 0.531 nan 8.310 nan 0.000 0.510 346 F N 0.638 120.671 119.950 0.138 0.000 2.375 346 F HA 0.722 5.250 4.527 0.001 0.000 0.317 346 F C -2.542 173.123 175.800 -0.224 0.000 1.124 346 F CA -3.146 54.768 58.000 -0.144 0.000 1.050 346 F CB -1.589 37.219 39.000 -0.320 0.000 1.314 346 F HN 0.244 nan 8.300 nan 0.000 0.511 347 P HA 0.118 nan 4.420 nan 0.000 0.267 347 P C -0.003 177.252 177.300 -0.076 0.000 1.201 347 P CA 0.360 63.350 63.100 -0.184 0.000 0.775 347 P CB 0.700 32.172 31.700 -0.379 0.000 0.854 348 A N 1.833 124.617 122.820 -0.060 0.000 2.167 348 A HA 0.004 4.324 4.320 0.001 0.000 0.214 348 A C 0.473 177.971 177.584 -0.142 0.000 1.151 348 A CA 1.028 53.010 52.037 -0.092 0.000 0.735 348 A CB -0.274 18.677 19.000 -0.081 0.000 0.802 348 A HN 0.492 nan 8.150 nan 0.000 0.467 349 D N -2.230 118.118 120.400 -0.087 0.000 2.457 349 D HA 0.366 5.006 4.640 0.001 0.000 0.240 349 D C -0.636 175.690 176.300 0.043 0.000 1.041 349 D CA -0.443 53.507 54.000 -0.082 0.000 0.861 349 D CB 0.868 41.681 40.800 0.021 0.000 1.394 349 D HN 0.379 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.397 121.300 0.162 0.000 2.388 350 W HA 0.000 4.660 4.660 0.001 0.000 0.303 350 W CA 0.000 57.382 57.345 0.062 0.000 1.226 350 W CB 0.000 29.431 29.460 -0.048 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535