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 2pja_1_B DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.902 174.900 0.004 0.000 0.946 6 G CA 0.000 45.105 45.100 0.008 0.000 0.502 7 H N 0.429 119.450 119.070 -0.082 0.000 2.610 7 H HA 0.660 5.216 4.556 0.000 0.000 0.336 7 H C -0.712 174.513 175.328 -0.171 0.000 1.087 7 H CA 0.650 56.603 56.048 -0.158 0.000 1.405 7 H CB 1.641 31.298 29.762 -0.175 0.000 1.460 7 H HN 0.489 nan 8.280 nan 0.000 0.538 8 S N 3.834 119.077 115.700 -0.760 0.000 2.536 8 S HA 0.214 4.684 4.470 0.000 0.000 0.287 8 S C -0.184 173.974 174.600 -0.737 0.000 1.101 8 S CA -0.672 57.211 58.200 -0.529 0.000 0.950 8 S CB 0.759 63.831 63.200 -0.213 0.000 1.056 8 S HN 0.615 nan 8.310 nan 0.000 0.481 9 Y N 1.857 121.977 120.300 -0.300 0.000 2.544 9 Y HA 0.251 4.801 4.550 0.000 0.000 0.286 9 Y C 1.773 177.717 175.900 0.072 0.000 1.141 9 Y CA 0.447 58.474 58.100 -0.121 0.000 1.299 9 Y CB 0.324 38.728 38.460 -0.092 0.000 1.030 9 Y HN 0.676 nan 8.280 nan 0.000 0.543 10 E N 0.102 120.378 120.200 0.127 0.000 2.569 10 E HA 0.153 4.503 4.350 0.000 0.000 0.205 10 E C -0.234 176.311 176.600 -0.091 0.000 1.006 10 E CA 0.078 56.526 56.400 0.081 0.000 0.985 10 E CB 0.383 30.153 29.700 0.117 0.000 1.060 10 E HN 0.295 nan 8.360 nan 0.000 0.460 11 K N 0.224 120.529 120.400 -0.158 0.000 2.482 11 K HA 0.366 4.686 4.320 0.000 0.000 0.257 11 K C -1.225 175.252 176.600 -0.205 0.000 0.969 11 K CA -0.922 55.243 56.287 -0.203 0.000 0.842 11 K CB 1.577 34.026 32.500 -0.084 0.000 1.359 11 K HN -0.109 nan 8.250 nan 0.000 0.441 12 Y N 1.212 121.604 120.300 0.153 0.000 2.359 12 Y HA 0.152 4.703 4.550 0.000 0.000 0.334 12 Y C 0.437 176.496 175.900 0.265 0.000 1.058 12 Y CA -0.390 57.836 58.100 0.210 0.000 1.244 12 Y CB 0.358 38.990 38.460 0.288 0.000 1.187 12 Y HN 0.278 nan 8.280 nan 0.000 0.510 13 N N 3.212 122.067 118.700 0.257 0.000 2.430 13 N HA 0.135 4.875 4.740 0.000 0.000 0.292 13 N C -0.549 174.803 175.510 -0.263 0.000 1.051 13 N CA -0.723 52.326 53.050 -0.003 0.000 0.917 13 N CB 1.327 39.761 38.487 -0.088 0.000 1.164 13 N HN 0.674 nan 8.380 nan 0.000 0.484 14 N N 0.463 118.586 118.700 -0.962 0.000 2.354 14 N HA -0.054 4.686 4.740 0.000 0.000 0.246 14 N C 1.071 176.338 175.510 -0.404 0.000 1.285 14 N CA -0.518 51.660 53.050 -1.452 0.000 0.925 14 N CB 0.996 38.551 38.487 -1.553 0.000 1.174 14 N HN 0.684 nan 8.380 nan 0.000 0.478 15 W N 0.397 121.477 121.300 -0.366 0.000 2.358 15 W HA -0.194 4.466 4.660 0.000 0.000 0.303 15 W C 1.427 177.929 176.519 -0.027 0.000 1.208 15 W CA 1.754 59.087 57.345 -0.020 0.000 1.274 15 W CB 0.036 29.540 29.460 0.073 0.000 1.138 15 W HN 0.786 nan 8.180 nan 0.000 0.515 16 E N -0.042 120.011 120.200 -0.244 0.000 2.097 16 E HA -0.239 4.111 4.350 0.000 0.000 0.196 16 E C 1.828 178.236 176.600 -0.320 0.000 1.000 16 E CA 2.514 58.733 56.400 -0.302 0.000 0.804 16 E CB -0.460 29.150 29.700 -0.149 0.000 0.740 16 E HN 0.140 nan 8.360 nan 0.000 0.454 17 T N 1.377 115.778 114.554 -0.255 0.000 2.777 17 T HA -0.045 4.305 4.350 0.000 0.000 0.266 17 T C 2.053 176.673 174.700 -0.133 0.000 1.040 17 T CA 1.216 63.219 62.100 -0.162 0.000 1.141 17 T CB -0.157 68.635 68.868 -0.127 0.000 0.868 17 T HN 0.189 nan 8.240 nan 0.000 0.444 18 I N 1.072 121.535 120.570 -0.179 0.000 2.226 18 I HA -0.183 3.987 4.170 0.000 0.000 0.245 18 I C 2.754 178.713 176.117 -0.262 0.000 1.100 18 I CA 1.445 62.678 61.300 -0.111 0.000 1.374 18 I CB -0.378 37.620 38.000 -0.003 0.000 1.057 18 I HN 0.369 nan 8.210 nan 0.000 0.413 19 E N 1.511 121.263 120.200 -0.747 0.000 2.051 19 E HA -0.261 4.089 4.350 0.000 0.000 0.192 19 E C 2.275 178.618 176.600 -0.428 0.000 0.991 19 E CA 1.492 57.458 56.400 -0.723 0.000 0.799 19 E CB -0.074 29.131 29.700 -0.824 0.000 0.748 19 E HN 0.460 nan 8.360 nan 0.000 0.449 20 A N 0.650 123.286 122.820 -0.306 0.000 1.940 20 A HA -0.202 4.118 4.320 0.000 0.000 0.219 20 A C 1.906 179.370 177.584 -0.200 0.000 1.176 20 A CA 1.493 53.401 52.037 -0.214 0.000 0.631 20 A CB -1.251 17.662 19.000 -0.144 0.000 0.814 20 A HN 0.733 nan 8.150 nan 0.000 0.446 21 W N 1.837 122.915 121.300 -0.370 0.000 2.358 21 W HA -0.225 4.435 4.660 0.000 0.000 0.303 21 W C 2.469 178.770 176.519 -0.365 0.000 1.208 21 W CA 2.964 60.046 57.345 -0.439 0.000 1.274 21 W CB -0.574 28.475 29.460 -0.685 0.000 1.138 21 W HN 0.416 nan 8.180 nan 0.000 0.515 22 T N -0.962 113.293 114.554 -0.498 0.000 2.788 22 T HA -0.264 4.087 4.350 0.000 0.000 0.268 22 T C 1.762 176.075 174.700 -0.645 0.000 1.044 22 T CA 1.742 63.398 62.100 -0.740 0.000 1.139 22 T CB -0.506 68.022 68.868 -0.567 0.000 0.867 22 T HN 0.065 nan 8.240 nan 0.000 0.454 23 K N 1.245 121.337 120.400 -0.515 0.000 2.057 23 K HA -0.031 4.289 4.320 0.000 0.000 0.206 23 K C 2.536 178.933 176.600 -0.337 0.000 1.050 23 K CA 1.640 57.701 56.287 -0.377 0.000 0.935 23 K CB -0.689 31.638 32.500 -0.289 0.000 0.715 23 K HN 0.435 nan 8.250 nan 0.000 0.439 24 Q N 0.111 119.697 119.800 -0.357 0.000 2.016 24 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 24 Q C 2.021 177.822 176.000 -0.331 0.000 0.978 24 Q CA 1.935 57.566 55.803 -0.286 0.000 0.833 24 Q CB -0.724 27.877 28.738 -0.230 0.000 0.895 24 Q HN 0.160 nan 8.270 nan 0.000 0.427 25 V N -0.013 119.574 119.914 -0.545 0.000 2.490 25 V HA -0.237 3.884 4.120 0.000 0.000 0.250 25 V C 1.767 177.646 176.094 -0.359 0.000 1.061 25 V CA 2.445 64.451 62.300 -0.490 0.000 1.064 25 V CB -0.567 30.758 31.823 -0.831 0.000 0.670 25 V HN 0.583 nan 8.190 nan 0.000 0.461 26 T N -0.419 113.906 114.554 -0.383 0.000 2.770 26 T HA -0.133 4.217 4.350 0.000 0.000 0.263 26 T C 2.049 176.639 174.700 -0.183 0.000 1.039 26 T CA 1.819 63.764 62.100 -0.258 0.000 1.142 26 T CB -0.285 68.433 68.868 -0.250 0.000 0.868 26 T HN 0.547 nan 8.240 nan 0.000 0.435 27 S N 1.293 116.883 115.700 -0.183 0.000 2.400 27 S HA -0.107 4.364 4.470 0.000 0.000 0.232 27 S C 1.968 176.503 174.600 -0.108 0.000 1.025 27 S CA 1.039 59.161 58.200 -0.130 0.000 0.993 27 S CB -0.266 62.858 63.200 -0.125 0.000 0.808 27 S HN 0.587 nan 8.310 nan 0.000 0.478 28 E N 0.785 120.913 120.200 -0.121 0.000 2.371 28 E HA 0.083 4.434 4.350 0.000 0.000 0.194 28 E C 0.047 176.600 176.600 -0.079 0.000 1.012 28 E CA 0.327 56.674 56.400 -0.089 0.000 0.860 28 E CB 0.119 29.768 29.700 -0.086 0.000 0.811 28 E HN 0.368 nan 8.360 nan 0.000 0.502 29 N N 0.755 119.396 118.700 -0.099 0.000 2.646 29 N HA 0.083 4.823 4.740 0.000 0.000 0.303 29 N C -2.246 173.209 175.510 -0.091 0.000 1.921 29 N CA -0.675 52.322 53.050 -0.088 0.000 0.872 29 N CB 1.201 39.629 38.487 -0.099 0.000 1.327 29 N HN 0.076 nan 8.380 nan 0.000 0.492 30 P HA -0.090 nan 4.420 nan 0.000 0.226 30 P C 0.669 177.929 177.300 -0.066 0.000 1.153 30 P CA 1.142 64.201 63.100 -0.070 0.000 0.777 30 P CB 0.235 31.902 31.700 -0.056 0.000 0.794 31 D N -0.705 119.653 120.400 -0.069 0.000 2.347 31 D HA -0.044 4.597 4.640 0.000 0.000 0.215 31 D C 1.648 177.870 176.300 -0.130 0.000 0.976 31 D CA 0.532 54.485 54.000 -0.078 0.000 0.884 31 D CB -0.574 40.191 40.800 -0.058 0.000 0.915 31 D HN 0.272 nan 8.370 nan 0.000 0.526 32 L N -0.823 120.317 121.223 -0.139 0.000 2.948 32 L HA 0.351 4.692 4.340 0.000 0.000 0.259 32 L C 0.278 177.078 176.870 -0.117 0.000 1.136 32 L CA 0.021 54.752 54.840 -0.182 0.000 0.959 32 L CB 1.092 43.012 42.059 -0.231 0.000 1.370 32 L HN -0.164 nan 8.230 nan 0.000 0.552 33 I N 0.031 120.543 120.570 -0.097 0.000 2.499 33 I HA 0.278 4.448 4.170 0.000 0.000 0.288 33 I C -0.435 175.643 176.117 -0.065 0.000 1.048 33 I CA -0.415 60.837 61.300 -0.080 0.000 1.062 33 I CB 2.243 40.173 38.000 -0.116 0.000 1.238 33 I HN -0.052 nan 8.210 nan 0.000 0.426 34 S N 5.933 121.615 115.700 -0.030 0.000 2.482 34 S HA 0.652 5.123 4.470 0.000 0.000 0.303 34 S C -0.691 173.915 174.600 0.010 0.000 1.091 34 S CA -0.906 57.290 58.200 -0.008 0.000 1.057 34 S CB 2.407 65.625 63.200 0.029 0.000 1.031 34 S HN 0.707 nan 8.310 nan 0.000 0.485 35 R N 1.467 121.964 120.500 -0.005 0.000 2.393 35 R HA 0.629 4.969 4.340 0.000 0.000 0.310 35 R C -0.479 175.870 176.300 0.082 0.000 0.968 35 R CA -0.224 55.885 56.100 0.015 0.000 0.867 35 R CB 1.271 31.525 30.300 -0.077 0.000 1.124 35 R HN 0.969 nan 8.270 nan 0.000 0.450 36 T N 0.107 114.743 114.554 0.135 0.000 2.888 36 T HA 0.770 5.120 4.350 0.000 0.000 0.288 36 T C -0.646 174.178 174.700 0.207 0.000 1.063 36 T CA -0.955 61.239 62.100 0.157 0.000 1.010 36 T CB 1.844 70.801 68.868 0.147 0.000 1.214 36 T HN 0.574 nan 8.240 nan 0.000 0.533 37 A N 0.825 123.741 122.820 0.159 0.000 2.317 37 A HA 0.713 5.033 4.320 0.000 0.000 0.327 37 A C 0.883 178.498 177.584 0.051 0.000 1.178 37 A CA -1.156 50.925 52.037 0.074 0.000 0.817 37 A CB 0.151 19.151 19.000 0.001 0.000 1.189 37 A HN 1.131 nan 8.150 nan 0.000 0.489 38 I N -0.427 120.155 120.570 0.020 0.000 3.956 38 I HA 0.592 4.762 4.170 0.000 0.000 0.333 38 I C 0.570 176.709 176.117 0.038 0.000 1.302 38 I CA 0.264 61.596 61.300 0.054 0.000 1.122 38 I CB 0.067 38.086 38.000 0.031 0.000 1.013 38 I HN 0.746 nan 8.210 nan 0.000 0.405 39 G N 1.090 109.886 108.800 -0.006 0.000 2.327 39 G HA2 0.362 4.322 3.960 0.000 0.000 0.291 39 G HA3 0.362 4.322 3.960 0.000 0.000 0.291 39 G C -1.026 173.840 174.900 -0.056 0.000 1.290 39 G CA -0.077 45.010 45.100 -0.021 0.000 0.857 39 G HN 0.239 nan 8.290 nan 0.000 0.520 40 T N -1.778 112.744 114.554 -0.052 0.000 2.887 40 T HA 0.753 5.103 4.350 0.000 0.000 0.288 40 T C 0.701 175.367 174.700 -0.058 0.000 1.021 40 T CA 0.332 62.393 62.100 -0.065 0.000 1.000 40 T CB 1.482 70.317 68.868 -0.054 0.000 1.034 40 T HN 1.565 nan 8.240 nan 0.000 0.467 41 T N -0.070 114.445 114.554 -0.065 0.000 2.732 41 T HA 0.283 4.634 4.350 0.000 0.000 0.287 41 T C 0.932 175.647 174.700 0.025 0.000 0.993 41 T CA -0.677 61.406 62.100 -0.028 0.000 0.966 41 T CB 0.095 68.930 68.868 -0.054 0.000 1.047 41 T HN 0.506 nan 8.240 nan 0.000 0.527 42 F N 0.478 120.392 119.950 -0.061 0.000 2.161 42 F HA 0.061 4.588 4.527 0.000 0.000 0.300 42 F C 1.712 177.491 175.800 -0.034 0.000 1.089 42 F CA 1.393 59.367 58.000 -0.042 0.000 1.282 42 F CB -0.373 38.609 39.000 -0.031 0.000 1.010 42 F HN 0.415 nan 8.300 nan 0.000 0.485 43 L N -0.507 120.708 121.223 -0.013 0.000 2.628 43 L HA 0.288 4.628 4.340 0.000 0.000 0.229 43 L C 1.511 178.332 176.870 -0.082 0.000 1.137 43 L CA 0.533 55.324 54.840 -0.082 0.000 0.909 43 L CB -0.653 41.428 42.059 0.036 0.000 1.137 43 L HN 0.388 nan 8.230 nan 0.000 0.470 44 G N -0.124 108.625 108.800 -0.085 0.000 2.141 44 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 44 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 44 G C 0.094 174.980 174.900 -0.023 0.000 0.982 44 G CA -0.334 44.729 45.100 -0.062 0.000 0.662 44 G HN 0.366 nan 8.290 nan 0.000 0.527 45 N N 0.433 119.115 118.700 -0.029 0.000 2.513 45 N HA 0.233 4.974 4.740 0.000 0.000 0.274 45 N C 0.076 175.549 175.510 -0.062 0.000 1.189 45 N CA -0.170 52.882 53.050 0.004 0.000 0.975 45 N CB 0.391 38.834 38.487 -0.074 0.000 1.157 45 N HN 0.457 nan 8.380 nan 0.000 0.465 46 N N 0.670 119.335 118.700 -0.058 0.000 2.422 46 N HA 0.235 4.975 4.740 0.000 0.000 0.264 46 N C -0.272 174.948 175.510 -0.483 0.000 1.063 46 N CA -0.238 52.621 53.050 -0.318 0.000 0.959 46 N CB 1.080 39.247 38.487 -0.534 0.000 1.087 46 N HN 0.364 nan 8.380 nan 0.000 0.483 47 I N 3.979 124.360 120.570 -0.316 0.000 2.260 47 I HA 0.077 4.247 4.170 0.000 0.000 0.297 47 I C -0.402 175.633 176.117 -0.137 0.000 1.143 47 I CA -0.346 60.840 61.300 -0.190 0.000 1.271 47 I CB -0.508 37.434 38.000 -0.097 0.000 1.461 47 I HN 0.376 nan 8.210 nan 0.000 0.530 48 Y N 5.888 126.305 120.300 0.195 0.000 2.346 48 Y HA 0.372 4.922 4.550 0.000 0.000 0.330 48 Y C 0.032 175.985 175.900 0.088 0.000 1.178 48 Y CA -0.485 57.702 58.100 0.146 0.000 1.331 48 Y CB 0.656 39.225 38.460 0.183 0.000 1.253 48 Y HN 0.390 nan 8.280 nan 0.000 0.529 49 L N 4.130 125.477 121.223 0.207 0.000 2.385 49 L HA 0.563 4.903 4.340 0.000 0.000 0.273 49 L C -1.596 175.339 176.870 0.108 0.000 0.990 49 L CA -0.640 54.249 54.840 0.082 0.000 0.821 49 L CB 1.363 43.367 42.059 -0.091 0.000 1.279 49 L HN 0.526 nan 8.230 nan 0.000 0.412 50 L N 4.807 126.087 121.223 0.095 0.000 2.287 50 L HA 0.493 4.833 4.340 0.000 0.000 0.287 50 L C -0.082 176.855 176.870 0.112 0.000 1.022 50 L CA -0.571 54.312 54.840 0.072 0.000 0.814 50 L CB 1.349 43.427 42.059 0.032 0.000 1.217 50 L HN 0.593 nan 8.230 nan 0.000 0.420 51 K N 3.653 124.115 120.400 0.104 0.000 2.263 51 K HA 0.423 4.743 4.320 0.000 0.000 0.282 51 K C -1.141 175.456 176.600 -0.006 0.000 1.089 51 K CA -0.451 55.853 56.287 0.029 0.000 0.907 51 K CB 0.901 33.444 32.500 0.071 0.000 1.148 51 K HN 0.361 nan 8.250 nan 0.000 0.470 52 V N 3.485 123.421 119.914 0.037 0.000 2.370 52 V HA 0.751 4.872 4.120 0.000 0.000 0.283 52 V C 0.395 176.546 176.094 0.094 0.000 1.023 52 V CA -0.345 62.010 62.300 0.091 0.000 0.857 52 V CB 0.949 32.903 31.823 0.219 0.000 0.985 52 V HN 1.006 nan 8.190 nan 0.000 0.443 53 G N 3.795 112.587 108.800 -0.013 0.000 2.347 53 G HA2 0.246 4.206 3.960 0.000 0.000 0.303 53 G HA3 0.246 4.206 3.960 0.000 0.000 0.303 53 G C -1.559 173.256 174.900 -0.142 0.000 1.481 53 G CA -0.938 44.129 45.100 -0.054 0.000 0.914 53 G HN 0.354 nan 8.290 nan 0.000 0.638 54 K N 1.309 121.610 120.400 -0.165 0.000 2.316 54 K HA 0.382 4.702 4.320 0.000 0.000 0.289 54 K C -2.223 174.334 176.600 -0.071 0.000 1.070 54 K CA -1.493 54.698 56.287 -0.160 0.000 0.928 54 K CB 1.083 33.514 32.500 -0.116 0.000 1.039 54 K HN 0.172 nan 8.250 nan 0.000 0.480 55 P HA 0.090 nan 4.420 nan 0.000 0.265 55 P C -0.319 176.974 177.300 -0.012 0.000 1.193 55 P CA 0.051 63.134 63.100 -0.029 0.000 0.765 55 P CB 0.774 32.461 31.700 -0.022 0.000 0.823 56 G N 2.670 111.468 108.800 -0.003 0.000 2.576 56 G HA2 0.534 4.494 3.960 0.000 0.000 0.290 56 G HA3 0.534 4.494 3.960 0.000 0.000 0.290 56 G C -3.222 171.685 174.900 0.012 0.000 1.442 56 G CA -0.930 44.173 45.100 0.005 0.000 0.792 56 G HN 0.308 nan 8.290 nan 0.000 0.491 57 P HA 0.286 nan 4.420 nan 0.000 0.278 57 P C -0.397 176.915 177.300 0.019 0.000 1.238 57 P CA -0.272 62.839 63.100 0.018 0.000 0.794 57 P CB 0.774 32.483 31.700 0.015 0.000 0.955 58 N N -0.613 118.102 118.700 0.025 0.000 2.735 58 N HA -0.163 4.577 4.740 0.000 0.000 0.248 58 N C -0.519 175.006 175.510 0.026 0.000 1.083 58 N CA 1.023 54.089 53.050 0.026 0.000 0.703 58 N CB -1.670 36.828 38.487 0.019 0.000 1.005 58 N HN 0.583 nan 8.380 nan 0.000 0.550 59 K N 1.053 121.469 120.400 0.027 0.000 2.276 59 K HA 0.263 4.583 4.320 0.000 0.000 0.283 59 K C -1.786 174.831 176.600 0.029 0.000 1.044 59 K CA -1.191 55.105 56.287 0.016 0.000 0.944 59 K CB 0.883 33.381 32.500 -0.003 0.000 1.012 59 K HN 0.061 nan 8.250 nan 0.000 0.472 60 P HA 0.127 nan 4.420 nan 0.000 0.273 60 P C -1.228 176.085 177.300 0.022 0.000 1.250 60 P CA -0.455 62.669 63.100 0.039 0.000 0.793 60 P CB 0.900 32.617 31.700 0.028 0.000 1.011 61 A N 0.870 123.738 122.820 0.079 0.000 2.539 61 A HA 0.722 5.042 4.320 0.000 0.000 0.296 61 A C -0.852 176.818 177.584 0.144 0.000 1.073 61 A CA -0.786 51.304 52.037 0.088 0.000 0.700 61 A CB 1.106 20.284 19.000 0.297 0.000 1.296 61 A HN 0.429 nan 8.150 nan 0.000 0.405 62 I N 1.133 121.758 120.570 0.091 0.000 2.404 62 I HA 0.385 4.555 4.170 0.000 0.000 0.293 62 I C -1.064 175.300 176.117 0.412 0.000 0.992 62 I CA -0.349 61.094 61.300 0.238 0.000 1.149 62 I CB 1.704 39.798 38.000 0.156 0.000 1.315 62 I HN 0.683 nan 8.210 nan 0.000 0.446 63 F N 7.742 127.908 119.950 0.360 0.000 2.427 63 F HA 0.631 5.158 4.527 0.000 0.000 0.346 63 F C -0.367 175.558 175.800 0.209 0.000 1.120 63 F CA -0.536 57.706 58.000 0.403 0.000 1.033 63 F CB 1.293 40.601 39.000 0.513 0.000 1.126 63 F HN 0.382 nan 8.300 nan 0.000 0.462 64 M N 6.746 126.208 119.600 -0.229 0.000 2.327 64 M HA 0.349 4.829 4.480 0.000 0.000 0.298 64 M C -2.105 174.051 176.300 -0.240 0.000 1.065 64 M CA -0.453 54.740 55.300 -0.179 0.000 0.916 64 M CB 1.619 34.083 32.600 -0.227 0.000 1.630 64 M HN 0.717 nan 8.290 nan 0.000 0.442 65 D N 3.147 123.540 120.400 -0.012 0.000 2.419 65 D HA 0.718 5.358 4.640 0.000 0.000 0.234 65 D C -1.361 174.994 176.300 0.092 0.000 1.014 65 D CA -0.490 53.580 54.000 0.115 0.000 0.919 65 D CB 1.892 42.963 40.800 0.452 0.000 1.366 65 D HN 0.633 nan 8.370 nan 0.000 0.490 66 c N -0.479 118.169 118.600 0.079 0.000 2.848 66 c HA 0.899 5.469 4.570 0.000 0.000 0.317 66 c C 1.108 175.119 174.090 -0.133 0.000 1.260 66 c CA 0.041 56.362 56.329 -0.013 0.000 1.656 66 c CB 0.884 43.395 42.510 0.001 0.000 2.174 66 c HN 1.141 nan 8.230 nan 0.000 0.479 67 G N 0.484 109.061 108.800 -0.373 0.000 2.176 67 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 67 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 67 G C 0.311 175.147 174.900 -0.107 0.000 1.024 67 G CA 0.411 45.138 45.100 -0.622 0.000 0.755 67 G HN 0.651 nan 8.290 nan 0.000 0.507 68 F N 0.333 120.120 119.950 -0.272 0.000 2.091 68 F HA 0.056 4.583 4.527 0.000 0.000 0.299 68 F C 1.927 177.650 175.800 -0.128 0.000 1.103 68 F CA 1.893 59.758 58.000 -0.225 0.000 1.228 68 F CB -0.099 38.657 39.000 -0.406 0.000 0.984 68 F HN 0.466 nan 8.300 nan 0.000 0.477 69 H N -1.798 117.425 119.070 0.255 0.000 2.476 69 H HA 0.457 5.014 4.556 0.000 0.000 0.328 69 H C 0.882 176.411 175.328 0.334 0.000 1.073 69 H CA -0.258 55.943 56.048 0.255 0.000 1.229 69 H CB 1.602 31.515 29.762 0.252 0.000 1.432 69 H HN 0.078 nan 8.280 nan 0.000 0.477 70 A N 3.824 126.937 122.820 0.488 0.000 1.902 70 A HA -0.192 4.129 4.320 0.000 0.000 0.217 70 A C 2.150 180.154 177.584 0.700 0.000 1.181 70 A CA 1.486 53.907 52.037 0.640 0.000 0.623 70 A CB -0.299 19.084 19.000 0.638 0.000 0.818 70 A HN 0.865 nan 8.150 nan 0.000 0.443 71 R N 0.179 120.886 120.500 0.344 0.000 2.307 71 R HA 0.055 4.395 4.340 0.000 0.000 0.199 71 R C -0.267 176.109 176.300 0.127 0.000 1.000 71 R CA 0.798 56.932 56.100 0.056 0.000 1.023 71 R CB -0.309 29.794 30.300 -0.330 0.000 0.908 71 R HN 0.487 nan 8.270 nan 0.000 0.473 72 E N 1.092 121.552 120.200 0.434 0.000 2.110 72 E HA -0.012 4.338 4.350 0.000 0.000 0.300 72 E C -0.284 176.734 176.600 0.695 0.000 1.278 72 E CA -0.507 56.220 56.400 0.545 0.000 1.365 72 E CB 0.017 30.034 29.700 0.529 0.000 1.283 72 E HN 0.350 nan 8.360 nan 0.000 0.490 73 W N 0.392 121.821 121.300 0.215 0.000 2.392 73 W HA -0.124 4.536 4.660 0.000 0.000 0.279 73 W C 1.763 178.459 176.519 0.294 0.000 1.225 73 W CA 0.056 57.434 57.345 0.054 0.000 1.233 73 W CB -0.394 28.745 29.460 -0.535 0.000 1.122 73 W HN 0.422 nan 8.180 nan 0.000 0.561 74 I N -0.106 120.800 120.570 0.559 0.000 2.614 74 I HA -0.207 3.963 4.170 0.000 0.000 0.258 74 I C 2.603 179.027 176.117 0.512 0.000 1.189 74 I CA 1.571 63.228 61.300 0.595 0.000 1.462 74 I CB -0.776 37.496 38.000 0.452 0.000 1.092 74 I HN -0.140 nan 8.210 nan 0.000 0.442 75 S N 0.175 116.172 115.700 0.495 0.000 2.343 75 S HA -0.274 4.196 4.470 0.000 0.000 0.219 75 S C 2.116 176.916 174.600 0.334 0.000 1.033 75 S CA 1.907 60.320 58.200 0.355 0.000 1.014 75 S CB -0.487 62.835 63.200 0.204 0.000 0.915 75 S HN 0.656 nan 8.310 nan 0.000 0.435 76 H N 1.500 120.698 119.070 0.212 0.000 2.352 76 H HA 0.107 4.663 4.556 0.000 0.000 0.299 76 H C 2.453 177.882 175.328 0.168 0.000 1.097 76 H CA 1.450 57.563 56.048 0.107 0.000 1.311 76 H CB -0.968 28.734 29.762 -0.101 0.000 1.377 76 H HN 0.506 nan 8.280 nan 0.000 0.504 77 A N 0.574 123.656 122.820 0.437 0.000 1.940 77 A HA -0.199 4.121 4.320 0.000 0.000 0.219 77 A C 2.209 180.000 177.584 0.345 0.000 1.176 77 A CA 1.608 53.859 52.037 0.357 0.000 0.631 77 A CB -1.007 18.250 19.000 0.428 0.000 0.814 77 A HN 0.427 nan 8.150 nan 0.000 0.446 78 F N 0.168 120.268 119.950 0.250 0.000 2.146 78 F HA -0.187 4.341 4.527 0.000 0.000 0.298 78 F C 2.453 178.417 175.800 0.273 0.000 1.096 78 F CA 1.388 59.526 58.000 0.230 0.000 1.275 78 F CB -0.731 38.348 39.000 0.133 0.000 1.008 78 F HN 0.289 nan 8.300 nan 0.000 0.480 79 c N 0.478 119.124 118.600 0.076 0.000 2.413 79 c HA -0.210 4.360 4.570 0.000 0.000 0.277 79 c C 2.756 176.906 174.090 0.100 0.000 1.265 79 c CA 1.452 57.787 56.329 0.010 0.000 1.752 79 c CB -1.243 41.332 42.510 0.108 0.000 1.998 79 c HN 0.571 nan 8.230 nan 0.000 0.489 80 Q N -1.166 118.669 119.800 0.058 0.000 2.050 80 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 80 Q C 2.272 178.442 176.000 0.284 0.000 0.980 80 Q CA 1.658 57.420 55.803 -0.067 0.000 0.840 80 Q CB -0.312 28.137 28.738 -0.482 0.000 0.898 80 Q HN 0.829 nan 8.270 nan 0.000 0.424 81 W N 0.630 121.968 121.300 0.063 0.000 2.318 81 W HA -0.269 4.391 4.660 0.000 0.000 0.313 81 W C 1.891 178.324 176.519 -0.144 0.000 1.221 81 W CA 1.423 58.761 57.345 -0.012 0.000 1.266 81 W CB -0.525 28.912 29.460 -0.040 0.000 1.150 81 W HN 0.186 nan 8.180 nan 0.000 0.496 82 F N 1.020 120.855 119.950 -0.192 0.000 2.095 82 F HA -0.269 4.258 4.527 0.000 0.000 0.298 82 F C 2.201 177.913 175.800 -0.146 0.000 1.104 82 F CA 2.632 60.463 58.000 -0.281 0.000 1.232 82 F CB -0.831 37.847 39.000 -0.536 0.000 0.987 82 F HN -0.306 nan 8.300 nan 0.000 0.475 83 V N 1.094 121.076 119.914 0.114 0.000 2.343 83 V HA -0.299 3.821 4.120 0.000 0.000 0.247 83 V C 2.573 178.629 176.094 -0.063 0.000 1.051 83 V CA 2.292 64.647 62.300 0.092 0.000 1.036 83 V CB -0.855 31.192 31.823 0.372 0.000 0.654 83 V HN 0.358 nan 8.190 nan 0.000 0.451 84 R N 0.335 120.791 120.500 -0.073 0.000 2.073 84 R HA -0.244 4.097 4.340 0.000 0.000 0.234 84 R C 2.350 178.442 176.300 -0.346 0.000 1.134 84 R CA 2.137 58.077 56.100 -0.267 0.000 0.952 84 R CB -0.265 29.606 30.300 -0.714 0.000 0.850 84 R HN 0.594 nan 8.270 nan 0.000 0.433 85 E N 0.334 120.276 120.200 -0.431 0.000 2.085 85 E HA -0.180 4.171 4.350 0.000 0.000 0.194 85 E C 1.691 178.127 176.600 -0.274 0.000 0.994 85 E CA 1.691 57.886 56.400 -0.342 0.000 0.801 85 E CB -0.207 29.328 29.700 -0.275 0.000 0.743 85 E HN 0.461 nan 8.360 nan 0.000 0.453 86 A N 0.440 123.025 122.820 -0.392 0.000 1.865 86 A HA -0.180 4.140 4.320 0.000 0.000 0.217 86 A C 2.529 180.059 177.584 -0.089 0.000 1.191 86 A CA 2.411 54.274 52.037 -0.289 0.000 0.623 86 A CB -1.210 17.542 19.000 -0.414 0.000 0.826 86 A HN 0.415 nan 8.150 nan 0.000 0.444 87 V N -2.176 117.679 119.914 -0.099 0.000 2.548 87 V HA -0.096 4.024 4.120 0.000 0.000 0.249 87 V C 2.239 178.347 176.094 0.024 0.000 1.055 87 V CA 1.689 63.970 62.300 -0.032 0.000 1.065 87 V CB -0.892 30.895 31.823 -0.059 0.000 0.681 87 V HN 0.444 nan 8.190 nan 0.000 0.462 88 L N 1.485 122.687 121.223 -0.034 0.000 2.109 88 L HA -0.057 4.283 4.340 0.000 0.000 0.207 88 L C 2.803 179.720 176.870 0.078 0.000 1.086 88 L CA 2.035 56.865 54.840 -0.016 0.000 0.760 88 L CB -0.812 41.178 42.059 -0.116 0.000 0.910 88 L HN 0.636 nan 8.230 nan 0.000 0.437 89 T N -4.504 110.093 114.554 0.071 0.000 3.081 89 T HA -0.078 4.273 4.350 0.000 0.000 0.250 89 T C 0.598 175.394 174.700 0.161 0.000 1.100 89 T CA -0.304 61.873 62.100 0.129 0.000 1.038 89 T CB -0.413 68.479 68.868 0.041 0.000 0.962 89 T HN 0.116 nan 8.240 nan 0.000 0.516 90 Y N 2.558 122.876 120.300 0.031 0.000 2.721 90 Y HA 0.366 4.916 4.550 0.000 0.000 0.329 90 Y C 1.424 177.237 175.900 -0.146 0.000 1.211 90 Y CA 0.794 58.872 58.100 -0.035 0.000 1.512 90 Y CB -0.232 38.209 38.460 -0.031 0.000 1.249 90 Y HN 0.407 nan 8.280 nan 0.000 0.549 91 G N 3.678 111.896 108.800 -0.969 0.000 2.213 91 G HA2 -0.350 3.610 3.960 0.000 0.000 0.236 91 G HA3 -0.350 3.610 3.960 0.000 0.000 0.236 91 G C 0.328 174.651 174.900 -0.962 0.000 0.991 91 G CA 0.574 45.053 45.100 -1.035 0.000 0.629 91 G HN 0.705 nan 8.290 nan 0.000 0.517 92 Y N -0.241 119.929 120.300 -0.215 0.000 2.736 92 Y HA 0.440 4.990 4.550 0.000 0.000 0.272 92 Y C 1.262 177.083 175.900 -0.132 0.000 1.118 92 Y CA 0.246 58.260 58.100 -0.143 0.000 1.248 92 Y CB 0.440 38.840 38.460 -0.099 0.000 1.437 92 Y HN 0.163 nan 8.280 nan 0.000 0.481 93 E N 1.803 122.014 120.200 0.018 0.000 2.194 93 E HA 0.085 4.435 4.350 0.000 0.000 0.284 93 E C 0.850 177.364 176.600 -0.143 0.000 1.035 93 E CA 0.337 56.715 56.400 -0.036 0.000 0.836 93 E CB 1.557 31.258 29.700 0.001 0.000 1.070 93 E HN 0.377 nan 8.360 nan 0.000 0.401 94 S N 4.942 120.522 115.700 -0.200 0.000 2.382 94 S HA -0.170 4.300 4.470 0.000 0.000 0.228 94 S C 1.486 175.840 174.600 -0.411 0.000 1.027 94 S CA 0.874 58.886 58.200 -0.312 0.000 0.991 94 S CB -0.306 62.680 63.200 -0.356 0.000 0.823 94 S HN 0.620 nan 8.310 nan 0.000 0.469 95 H N 0.506 119.384 119.070 -0.319 0.000 2.326 95 H HA 0.090 4.646 4.556 0.000 0.000 0.301 95 H C 2.181 176.855 175.328 -1.090 0.000 1.081 95 H CA 1.832 57.497 56.048 -0.640 0.000 1.334 95 H CB -0.520 28.921 29.762 -0.535 0.000 1.385 95 H HN 0.473 nan 8.280 nan 0.000 0.504 96 M N 0.856 120.149 119.600 -0.512 0.000 2.213 96 M HA -0.113 4.367 4.480 0.000 0.000 0.263 96 M C 1.991 178.281 176.300 -0.018 0.000 1.062 96 M CA 1.399 56.567 55.300 -0.221 0.000 1.105 96 M CB -0.456 32.150 32.600 0.011 0.000 1.385 96 M HN 0.033 nan 8.290 nan 0.000 0.417 97 T N 0.008 114.489 114.554 -0.122 0.000 2.708 97 T HA -0.185 4.165 4.350 0.000 0.000 0.266 97 T C 1.692 176.396 174.700 0.008 0.000 1.037 97 T CA 1.778 63.809 62.100 -0.113 0.000 1.146 97 T CB -0.319 68.339 68.868 -0.351 0.000 0.865 97 T HN 0.600 nan 8.240 nan 0.000 0.435 98 E N 0.334 120.476 120.200 -0.095 0.000 2.077 98 E HA -0.119 4.231 4.350 0.000 0.000 0.193 98 E C 1.892 178.616 176.600 0.207 0.000 0.989 98 E CA 1.034 57.440 56.400 0.009 0.000 0.800 98 E CB -0.262 29.413 29.700 -0.042 0.000 0.746 98 E HN 0.628 nan 8.360 nan 0.000 0.452 99 F N 0.717 120.751 119.950 0.141 0.000 2.065 99 F HA -0.251 4.276 4.527 0.000 0.000 0.298 99 F C 2.358 178.212 175.800 0.091 0.000 1.112 99 F CA 0.559 58.644 58.000 0.141 0.000 1.212 99 F CB -0.179 39.011 39.000 0.318 0.000 0.975 99 F HN 0.085 nan 8.300 nan 0.000 0.476 100 L N -0.341 121.117 121.223 0.392 0.000 2.291 100 L HA -0.151 4.189 4.340 0.000 0.000 0.214 100 L C 1.804 178.760 176.870 0.142 0.000 1.120 100 L CA 0.467 55.449 54.840 0.237 0.000 0.799 100 L CB -0.619 41.565 42.059 0.208 0.000 0.925 100 L HN 0.174 nan 8.230 nan 0.000 0.446 101 N N 0.470 119.292 118.700 0.203 0.000 2.250 101 N HA -0.096 4.645 4.740 0.000 0.000 0.181 101 N C 1.714 177.268 175.510 0.072 0.000 1.017 101 N CA 1.111 54.242 53.050 0.136 0.000 0.866 101 N CB 0.092 38.659 38.487 0.133 0.000 0.985 101 N HN 0.324 nan 8.380 nan 0.000 0.429 102 K N -0.211 120.236 120.400 0.078 0.000 2.242 102 K HA 0.109 4.429 4.320 0.000 0.000 0.200 102 K C 0.108 176.708 176.600 -0.001 0.000 1.050 102 K CA 0.459 56.772 56.287 0.043 0.000 0.981 102 K CB 0.259 32.798 32.500 0.064 0.000 0.795 102 K HN 0.098 nan 8.250 nan 0.000 0.477 103 L N -2.513 118.686 121.223 -0.039 0.000 2.322 103 L HA 0.578 4.919 4.340 0.000 0.000 0.252 103 L C -1.368 175.380 176.870 -0.203 0.000 1.055 103 L CA -1.105 53.655 54.840 -0.133 0.000 0.849 103 L CB 1.045 42.975 42.059 -0.214 0.000 1.446 103 L HN -0.287 nan 8.230 nan 0.000 0.416 104 D N 0.321 120.569 120.400 -0.253 0.000 2.248 104 D HA 0.495 5.135 4.640 0.000 0.000 0.246 104 D C -1.287 174.782 176.300 -0.385 0.000 1.027 104 D CA 0.259 54.083 54.000 -0.293 0.000 0.853 104 D CB 1.873 42.464 40.800 -0.348 0.000 1.243 104 D HN 0.385 nan 8.370 nan 0.000 0.462 105 F N 1.336 121.240 119.950 -0.077 0.000 2.405 105 F HA 0.256 4.783 4.527 0.000 0.000 0.355 105 F C 0.183 175.903 175.800 -0.132 0.000 1.121 105 F CA -0.823 57.164 58.000 -0.020 0.000 1.112 105 F CB 0.718 39.815 39.000 0.161 0.000 1.126 105 F HN 0.179 nan 8.300 nan 0.000 0.481 106 Y N 3.063 123.470 120.300 0.178 0.000 2.452 106 Y HA 0.419 4.969 4.550 0.000 0.000 0.348 106 Y C -0.152 175.584 175.900 -0.273 0.000 0.985 106 Y CA -0.743 57.350 58.100 -0.013 0.000 1.214 106 Y CB 0.785 39.280 38.460 0.059 0.000 1.136 106 Y HN 0.189 nan 8.280 nan 0.000 0.523 107 V N 6.354 126.257 119.914 -0.018 0.000 2.347 107 V HA 0.214 4.334 4.120 0.000 0.000 0.280 107 V C -0.239 175.814 176.094 -0.068 0.000 1.021 107 V CA -0.857 61.388 62.300 -0.092 0.000 0.847 107 V CB 1.559 33.408 31.823 0.044 0.000 0.990 107 V HN 0.624 nan 8.190 nan 0.000 0.444 108 L N 8.284 129.424 121.223 -0.139 0.000 2.287 108 L HA 0.399 4.739 4.340 0.000 0.000 0.280 108 L C -1.587 175.343 176.870 0.101 0.000 1.055 108 L CA -1.837 53.010 54.840 0.011 0.000 0.863 108 L CB 2.172 44.260 42.059 0.047 0.000 1.245 108 L HN 0.443 nan 8.230 nan 0.000 0.432 109 P HA -0.075 nan 4.420 nan 0.000 0.217 109 P C -0.448 176.950 177.300 0.163 0.000 1.150 109 P CA 0.853 64.091 63.100 0.231 0.000 0.832 109 P CB 0.307 32.250 31.700 0.404 0.000 0.787 110 V N -0.309 119.715 119.914 0.184 0.000 2.577 110 V HA 0.113 4.233 4.120 0.000 0.000 0.294 110 V C 0.681 176.763 176.094 -0.020 0.000 1.052 110 V CA -0.451 61.874 62.300 0.042 0.000 0.891 110 V CB 1.736 33.629 31.823 0.117 0.000 1.017 110 V HN -0.146 nan 8.190 nan 0.000 0.436 111 L N 3.952 125.144 121.223 -0.052 0.000 2.034 111 L HA 0.277 4.617 4.340 0.000 0.000 0.203 111 L C 1.404 178.180 176.870 -0.156 0.000 1.074 111 L CA 1.831 56.609 54.840 -0.102 0.000 0.748 111 L CB -0.178 41.758 42.059 -0.205 0.000 0.905 111 L HN 0.731 nan 8.230 nan 0.000 0.439 112 N N 0.339 118.966 118.700 -0.122 0.000 3.124 112 N HA 0.088 4.828 4.740 0.000 0.000 0.284 112 N C 0.966 176.481 175.510 0.008 0.000 1.209 112 N CA 0.207 53.231 53.050 -0.043 0.000 1.149 112 N CB -0.385 38.128 38.487 0.044 0.000 1.434 112 N HN 0.417 nan 8.380 nan 0.000 0.529 113 I N 0.077 120.544 120.570 -0.171 0.000 2.252 113 I HA -0.226 3.944 4.170 0.000 0.000 0.245 113 I C 1.244 177.282 176.117 -0.131 0.000 1.102 113 I CA 0.846 61.929 61.300 -0.361 0.000 1.385 113 I CB 0.032 37.499 38.000 -0.890 0.000 1.064 113 I HN 0.284 nan 8.210 nan 0.000 0.414 114 D N 1.051 121.419 120.400 -0.055 0.000 2.097 114 D HA -0.139 4.501 4.640 0.000 0.000 0.195 114 D C 2.233 178.627 176.300 0.158 0.000 0.989 114 D CA 1.651 55.677 54.000 0.043 0.000 0.827 114 D CB -0.699 40.144 40.800 0.071 0.000 0.966 114 D HN 0.389 nan 8.370 nan 0.000 0.456 115 G N -0.281 108.665 108.800 0.242 0.000 2.418 115 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 115 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 115 G C 1.597 176.810 174.900 0.522 0.000 1.158 115 G CA 0.601 45.964 45.100 0.438 0.000 0.771 115 G HN 0.249 nan 8.290 nan 0.000 0.545 116 Y N 1.378 121.873 120.300 0.324 0.000 2.145 116 Y HA -0.080 4.470 4.550 0.000 0.000 0.286 116 Y C 2.611 178.744 175.900 0.388 0.000 1.145 116 Y CA 1.174 59.495 58.100 0.368 0.000 1.148 116 Y CB -0.296 38.325 38.460 0.268 0.000 0.981 116 Y HN 0.193 nan 8.280 nan 0.000 0.507 117 I N -1.188 119.522 120.570 0.233 0.000 2.208 117 I HA -0.375 3.795 4.170 0.000 0.000 0.245 117 I C 2.095 178.337 176.117 0.207 0.000 1.097 117 I CA 1.805 63.190 61.300 0.142 0.000 1.363 117 I CB -0.618 37.460 38.000 0.130 0.000 1.051 117 I HN 0.225 nan 8.210 nan 0.000 0.413 118 Y N 1.823 122.176 120.300 0.090 0.000 2.274 118 Y HA -0.284 4.266 4.550 0.000 0.000 0.290 118 Y C 2.879 178.841 175.900 0.103 0.000 1.145 118 Y CA 1.989 60.094 58.100 0.008 0.000 1.203 118 Y CB -0.413 37.920 38.460 -0.212 0.000 0.984 118 Y HN 0.310 nan 8.280 nan 0.000 0.533 119 T N -4.118 110.628 114.554 0.319 0.000 2.995 119 T HA -0.189 4.161 4.350 0.000 0.000 0.269 119 T C 1.471 176.306 174.700 0.224 0.000 1.091 119 T CA 1.073 63.349 62.100 0.294 0.000 1.128 119 T CB -0.693 68.487 68.868 0.520 0.000 0.891 119 T HN 0.446 nan 8.240 nan 0.000 0.492 120 W N 2.209 123.539 121.300 0.049 0.000 2.576 120 W HA 0.157 4.817 4.660 0.000 0.000 0.270 120 W C 2.752 179.251 176.519 -0.033 0.000 1.255 120 W CA 1.094 58.446 57.345 0.013 0.000 1.314 120 W CB -0.064 29.294 29.460 -0.170 0.000 1.101 120 W HN 0.476 nan 8.180 nan 0.000 0.595 121 T N -4.437 110.172 114.554 0.091 0.000 3.000 121 T HA 0.178 4.528 4.350 0.000 0.000 0.248 121 T C 1.553 176.154 174.700 -0.166 0.000 1.034 121 T CA 0.494 62.585 62.100 -0.015 0.000 1.060 121 T CB 0.218 69.078 68.868 -0.014 0.000 0.983 121 T HN -0.222 nan 8.240 nan 0.000 0.482 122 K N 0.482 120.656 120.400 -0.377 0.000 2.585 122 K HA 0.315 4.635 4.320 0.000 0.000 0.198 122 K C -0.153 176.212 176.600 -0.392 0.000 1.403 122 K CA 0.213 56.189 56.287 -0.519 0.000 1.021 122 K CB 0.323 32.163 32.500 -1.100 0.000 1.558 122 K HN 0.297 nan 8.250 nan 0.000 0.524 123 N N 1.060 119.522 118.700 -0.396 0.000 2.629 123 N HA 0.101 4.842 4.740 0.000 0.000 0.277 123 N C 0.115 175.643 175.510 0.031 0.000 1.188 123 N CA -0.021 52.973 53.050 -0.092 0.000 0.835 123 N CB 1.508 40.060 38.487 0.107 0.000 1.420 123 N HN -0.195 nan 8.380 nan 0.000 0.542 124 R N 3.070 123.542 120.500 -0.047 0.000 2.193 124 R HA 0.146 4.486 4.340 0.000 0.000 0.229 124 R C 0.850 177.086 176.300 -0.108 0.000 1.110 124 R CA 1.608 57.621 56.100 -0.146 0.000 0.988 124 R CB 0.019 30.148 30.300 -0.285 0.000 0.871 124 R HN 0.577 nan 8.270 nan 0.000 0.458 125 M N -0.598 119.008 119.600 0.010 0.000 2.419 125 M HA 0.087 4.567 4.480 0.000 0.000 0.252 125 M C -0.310 176.033 176.300 0.072 0.000 1.143 125 M CA -0.370 54.924 55.300 -0.010 0.000 0.985 125 M CB -0.567 32.042 32.600 0.015 0.000 1.489 125 M HN 0.185 nan 8.290 nan 0.000 0.484 126 W N 1.955 123.283 121.300 0.046 0.000 2.170 126 W HA -0.021 4.640 4.660 0.000 0.000 0.342 126 W C 1.082 177.640 176.519 0.066 0.000 1.294 126 W CA 0.730 58.148 57.345 0.121 0.000 1.246 126 W CB 0.781 30.438 29.460 0.329 0.000 1.156 126 W HN 0.311 nan 8.180 nan 0.000 0.572 127 R N 2.502 122.648 120.500 -0.591 0.000 2.302 127 R HA 0.095 4.435 4.340 0.000 0.000 0.187 127 R C 0.510 176.693 176.300 -0.194 0.000 0.904 127 R CA 0.118 56.023 56.100 -0.325 0.000 1.105 127 R CB 0.204 30.257 30.300 -0.412 0.000 1.239 127 R HN 0.319 nan 8.270 nan 0.000 0.620 128 K N 0.951 121.000 120.400 -0.585 0.000 2.440 128 K HA 0.125 4.445 4.320 0.000 0.000 0.252 128 K C 0.356 177.106 176.600 0.250 0.000 1.044 128 K CA 0.202 56.416 56.287 -0.122 0.000 0.962 128 K CB 0.537 32.914 32.500 -0.204 0.000 1.269 128 K HN 0.170 nan 8.250 nan 0.000 0.505 129 T N -0.949 113.739 114.554 0.224 0.000 2.715 129 T HA 0.162 4.513 4.350 0.000 0.000 0.320 129 T C 0.797 175.667 174.700 0.285 0.000 1.046 129 T CA -0.408 61.822 62.100 0.217 0.000 0.983 129 T CB 0.465 69.371 68.868 0.064 0.000 1.183 129 T HN 0.343 nan 8.240 nan 0.000 0.522 130 R N 0.368 120.918 120.500 0.084 0.000 2.629 130 R HA 0.267 4.607 4.340 0.000 0.000 0.386 130 R C 0.561 176.721 176.300 -0.233 0.000 1.071 130 R CA -0.229 55.838 56.100 -0.054 0.000 1.104 130 R CB -0.207 30.041 30.300 -0.088 0.000 1.370 130 R HN 0.852 nan 8.270 nan 0.000 0.574 131 S N 0.297 115.708 115.700 -0.482 0.000 2.603 131 S HA 0.229 4.699 4.470 0.000 0.000 0.268 131 S C 0.720 174.908 174.600 -0.686 0.000 1.317 131 S CA -0.475 56.937 58.200 -1.315 0.000 1.012 131 S CB 1.245 63.773 63.200 -1.120 0.000 0.926 131 S HN 0.251 nan 8.310 nan 0.000 0.539 132 T N 0.516 114.671 114.554 -0.665 0.000 2.849 132 T HA 0.442 4.792 4.350 0.000 0.000 0.284 132 T C -0.462 174.165 174.700 -0.122 0.000 1.004 132 T CA -0.928 61.055 62.100 -0.196 0.000 1.021 132 T CB 0.120 68.988 68.868 -0.000 0.000 1.013 132 T HN 0.679 nan 8.240 nan 0.000 0.527 133 N N 0.345 119.010 118.700 -0.059 0.000 2.296 133 N HA 0.508 5.248 4.740 0.000 0.000 0.294 133 N C -0.641 174.858 175.510 -0.019 0.000 1.033 133 N CA -0.568 52.463 53.050 -0.032 0.000 0.839 133 N CB 2.086 40.523 38.487 -0.083 0.000 1.395 133 N HN 0.998 nan 8.380 nan 0.000 0.479 134 A N 0.379 123.202 122.820 0.005 0.000 2.511 134 A HA 0.466 4.786 4.320 0.000 0.000 0.242 134 A C 1.316 178.896 177.584 -0.007 0.000 1.069 134 A CA 0.919 52.961 52.037 0.008 0.000 0.763 134 A CB -0.483 18.530 19.000 0.023 0.000 1.001 134 A HN 1.015 nan 8.150 nan 0.000 0.498 135 G N 0.680 109.477 108.800 -0.006 0.000 2.148 135 G HA2 -0.041 3.919 3.960 0.000 0.000 0.254 135 G HA3 -0.041 3.919 3.960 0.000 0.000 0.254 135 G C 0.392 175.278 174.900 -0.023 0.000 0.981 135 G CA 1.104 46.197 45.100 -0.011 0.000 0.670 135 G HN 2.116 nan 8.290 nan 0.000 0.528 136 T N -2.151 112.385 114.554 -0.030 0.000 2.802 136 T HA 0.594 4.944 4.350 0.000 0.000 0.311 136 T C 1.242 175.923 174.700 -0.030 0.000 1.405 136 T CA 1.104 63.181 62.100 -0.039 0.000 1.016 136 T CB 1.039 69.865 68.868 -0.071 0.000 1.352 136 T HN 0.915 nan 8.240 nan 0.000 0.498 137 T N -0.579 113.961 114.554 -0.024 0.000 3.081 137 T HA 0.225 4.575 4.350 0.000 0.000 0.250 137 T C 0.971 175.662 174.700 -0.015 0.000 1.100 137 T CA -0.052 62.040 62.100 -0.014 0.000 1.038 137 T CB -0.771 68.095 68.868 -0.004 0.000 0.962 137 T HN 0.564 nan 8.240 nan 0.000 0.516 138 c N 2.918 121.501 118.600 -0.028 0.000 2.653 138 c HA 0.463 5.033 4.570 0.000 0.000 0.421 138 c C 0.529 174.611 174.090 -0.014 0.000 1.334 138 c CA -1.032 55.289 56.329 -0.015 0.000 1.885 138 c CB -0.981 41.494 42.510 -0.059 0.000 2.645 138 c HN 0.481 nan 8.230 nan 0.000 0.601 139 I N 2.963 123.572 120.570 0.066 0.000 2.460 139 I HA 0.667 4.837 4.170 0.000 0.000 0.298 139 I C 0.637 176.875 176.117 0.201 0.000 0.989 139 I CA 0.688 62.026 61.300 0.064 0.000 1.173 139 I CB 0.621 38.600 38.000 -0.036 0.000 1.338 139 I HN 1.017 nan 8.210 nan 0.000 0.456 140 G N 4.196 113.059 108.800 0.106 0.000 2.675 140 G HA2 -0.065 3.896 3.960 0.000 0.000 0.686 140 G HA3 -0.065 3.896 3.960 0.000 0.000 0.686 140 G C -0.699 174.319 174.900 0.195 0.000 1.215 140 G CA -0.942 44.260 45.100 0.170 0.000 0.777 140 G HN 0.650 nan 8.290 nan 0.000 0.638 141 T N 1.103 115.752 114.554 0.158 0.000 2.887 141 T HA 0.528 4.878 4.350 0.000 0.000 0.288 141 T C -0.506 174.255 174.700 0.102 0.000 1.021 141 T CA -0.368 61.832 62.100 0.166 0.000 1.000 141 T CB 1.839 70.729 68.868 0.037 0.000 1.034 141 T HN 0.743 nan 8.240 nan 0.000 0.467 142 D N 3.451 123.913 120.400 0.104 0.000 2.338 142 D HA 0.153 4.793 4.640 0.000 0.000 0.255 142 D C -1.142 175.283 176.300 0.210 0.000 1.237 142 D CA -2.177 51.925 54.000 0.170 0.000 0.883 142 D CB 1.323 42.221 40.800 0.164 0.000 1.087 142 D HN 0.097 nan 8.370 nan 0.000 0.485 143 P HA -0.143 nan 4.420 nan 0.000 0.218 143 P C 0.721 178.318 177.300 0.494 0.000 1.148 143 P CA 0.723 63.934 63.100 0.184 0.000 0.822 143 P CB 0.362 32.041 31.700 -0.035 0.000 0.784 144 N N -0.418 118.640 118.700 0.597 0.000 2.362 144 N HA 0.007 4.748 4.740 0.000 0.000 0.204 144 N C 0.871 176.642 175.510 0.434 0.000 1.166 144 N CA 0.107 53.522 53.050 0.607 0.000 0.831 144 N CB -0.254 38.521 38.487 0.480 0.000 1.008 144 N HN -0.106 nan 8.380 nan 0.000 0.472 145 R N -0.899 119.816 120.500 0.359 0.000 2.535 145 R HA 0.227 4.567 4.340 0.000 0.000 0.323 145 R C 0.381 176.862 176.300 0.301 0.000 0.979 145 R CA -0.065 56.182 56.100 0.245 0.000 1.120 145 R CB -0.281 30.083 30.300 0.106 0.000 1.306 145 R HN 0.264 nan 8.270 nan 0.000 0.540 146 N N 0.001 118.895 118.700 0.323 0.000 2.205 146 N HA 0.115 4.855 4.740 0.000 0.000 0.201 146 N C -0.620 174.837 175.510 -0.088 0.000 1.128 146 N CA -0.049 53.093 53.050 0.153 0.000 0.867 146 N CB 0.473 38.915 38.487 -0.075 0.000 0.996 146 N HN -0.107 nan 8.380 nan 0.000 0.503 147 F N 0.783 120.795 119.950 0.105 0.000 2.378 147 F HA 0.175 4.702 4.527 0.000 0.000 0.325 147 F C 1.041 176.851 175.800 0.016 0.000 1.097 147 F CA -0.762 57.191 58.000 -0.078 0.000 1.079 147 F CB 0.709 39.686 39.000 -0.038 0.000 1.240 147 F HN -0.134 nan 8.300 nan 0.000 0.519 148 D N 1.853 122.278 120.400 0.042 0.000 2.801 148 D HA 0.335 4.976 4.640 0.000 0.000 0.232 148 D C -0.874 175.620 176.300 0.324 0.000 1.128 148 D CA 0.204 54.285 54.000 0.135 0.000 1.003 148 D CB -0.480 40.361 40.800 0.068 0.000 1.110 148 D HN 0.514 nan 8.370 nan 0.000 0.477 149 A N 0.685 123.648 122.820 0.238 0.000 2.545 149 A HA 0.590 4.910 4.320 0.000 0.000 0.300 149 A C 1.031 178.295 177.584 -0.534 0.000 1.252 149 A CA -0.339 51.680 52.037 -0.031 0.000 0.753 149 A CB 0.651 19.836 19.000 0.308 0.000 1.144 149 A HN 0.376 nan 8.150 nan 0.000 0.457 150 G N 1.233 109.519 108.800 -0.856 0.000 2.390 150 G HA2 -0.280 3.680 3.960 0.000 0.000 0.299 150 G HA3 -0.280 3.680 3.960 0.000 0.000 0.299 150 G C 0.260 175.072 174.900 -0.147 0.000 1.002 150 G CA 0.705 45.459 45.100 -0.576 0.000 0.979 150 G HN 1.581 nan 8.290 nan 0.000 0.513 151 W N -0.842 120.357 121.300 -0.168 0.000 2.385 151 W HA 0.285 4.945 4.660 0.000 0.000 0.336 151 W C 1.284 177.765 176.519 -0.063 0.000 1.351 151 W CA 0.506 57.800 57.345 -0.085 0.000 1.295 151 W CB -0.089 29.326 29.460 -0.076 0.000 1.239 151 W HN 0.957 nan 8.180 nan 0.000 0.565 152 c N 5.163 123.222 118.600 -0.902 0.000 4.331 152 c HA -0.303 4.267 4.570 0.000 0.000 0.293 152 c C 2.002 175.803 174.090 -0.481 0.000 1.436 152 c CA 2.010 57.769 56.329 -0.950 0.000 1.993 152 c CB -2.547 38.896 42.510 -1.778 0.000 1.266 152 c HN 0.937 nan 8.230 nan 0.000 0.795 153 T N -4.262 110.132 114.554 -0.267 0.000 3.057 153 T HA 0.344 4.694 4.350 0.000 0.000 0.254 153 T C 0.557 175.202 174.700 -0.093 0.000 1.094 153 T CA 1.219 63.234 62.100 -0.141 0.000 1.088 153 T CB 0.499 69.328 68.868 -0.066 0.000 0.934 153 T HN 0.894 nan 8.240 nan 0.000 0.497 154 T N -0.916 113.585 114.554 -0.089 0.000 2.886 154 T HA 0.476 4.826 4.350 0.000 0.000 0.330 154 T C 0.403 175.066 174.700 -0.062 0.000 1.488 154 T CA 0.348 62.413 62.100 -0.057 0.000 1.054 154 T CB 0.898 69.756 68.868 -0.018 0.000 1.348 154 T HN 0.882 nan 8.240 nan 0.000 0.489 155 G N 1.130 109.889 108.800 -0.068 0.000 2.225 155 G HA2 0.179 4.139 3.960 0.000 0.000 0.267 155 G HA3 0.179 4.139 3.960 0.000 0.000 0.267 155 G C 0.217 175.057 174.900 -0.101 0.000 1.024 155 G CA 0.566 45.613 45.100 -0.088 0.000 0.784 155 G HN 1.418 nan 8.290 nan 0.000 0.507 156 A N -1.530 121.224 122.820 -0.110 0.000 2.566 156 A HA 0.938 5.258 4.320 0.000 0.000 0.292 156 A C -0.116 177.405 177.584 -0.106 0.000 1.112 156 A CA 0.492 52.460 52.037 -0.115 0.000 0.707 156 A CB 1.627 20.523 19.000 -0.172 0.000 1.302 156 A HN 1.563 nan 8.150 nan 0.000 0.409 157 S N -0.975 114.688 115.700 -0.062 0.000 2.532 157 S HA 0.553 5.023 4.470 0.000 0.000 0.301 157 S C 0.881 175.523 174.600 0.070 0.000 1.083 157 S CA 0.315 58.511 58.200 -0.006 0.000 1.025 157 S CB 1.163 64.378 63.200 0.025 0.000 1.056 157 S HN 1.394 nan 8.310 nan 0.000 0.494 158 T N -0.112 114.481 114.554 0.066 0.000 3.107 158 T HA 0.191 4.541 4.350 0.000 0.000 0.249 158 T C 0.132 174.955 174.700 0.205 0.000 1.096 158 T CA -0.174 62.021 62.100 0.159 0.000 1.012 158 T CB -0.171 68.724 68.868 0.044 0.000 0.977 158 T HN 0.481 nan 8.240 nan 0.000 0.527 159 D N 2.990 123.446 120.400 0.092 0.000 2.316 159 D HA 0.218 4.858 4.640 0.000 0.000 0.245 159 D C -1.444 174.651 176.300 -0.343 0.000 1.171 159 D CA -2.465 51.482 54.000 -0.088 0.000 0.856 159 D CB 2.098 42.860 40.800 -0.064 0.000 1.090 159 D HN 0.014 nan 8.370 nan 0.000 0.476 160 P HA -0.090 nan 4.420 nan 0.000 0.223 160 P C 1.110 178.127 177.300 -0.472 0.000 1.144 160 P CA 0.558 62.907 63.100 -1.252 0.000 0.783 160 P CB 0.147 31.305 31.700 -0.903 0.000 0.771 161 c N -0.880 117.562 118.600 -0.263 0.000 2.539 161 c HA 0.140 4.710 4.570 0.000 0.000 0.268 161 c C 0.955 174.991 174.090 -0.090 0.000 1.395 161 c CA -0.065 56.189 56.329 -0.125 0.000 1.757 161 c CB -1.382 41.077 42.510 -0.084 0.000 1.851 161 c HN 0.206 nan 8.230 nan 0.000 0.545 162 D N 0.806 121.155 120.400 -0.085 0.000 2.294 162 D HA 0.116 4.756 4.640 0.000 0.000 0.250 162 D C 1.040 177.305 176.300 -0.059 0.000 1.058 162 D CA -0.183 53.784 54.000 -0.055 0.000 0.950 162 D CB 0.544 41.327 40.800 -0.028 0.000 1.158 162 D HN 0.156 nan 8.370 nan 0.000 0.453 163 E N -0.174 119.967 120.200 -0.099 0.000 2.268 163 E HA -0.086 4.265 4.350 0.000 0.000 0.195 163 E C 1.128 177.675 176.600 -0.089 0.000 0.995 163 E CA 0.908 57.216 56.400 -0.153 0.000 0.836 163 E CB -0.083 29.514 29.700 -0.172 0.000 0.763 163 E HN 0.509 nan 8.360 nan 0.000 0.491 164 T N -2.111 112.420 114.554 -0.037 0.000 3.248 164 T HA 0.054 4.404 4.350 0.000 0.000 0.271 164 T C 0.254 174.985 174.700 0.051 0.000 1.005 164 T CA -0.710 61.387 62.100 -0.004 0.000 0.902 164 T CB -0.701 68.136 68.868 -0.052 0.000 1.102 164 T HN -0.065 nan 8.240 nan 0.000 0.548 165 Y N 2.345 122.614 120.300 -0.052 0.000 2.805 165 Y HA 0.179 4.729 4.550 0.000 0.000 0.331 165 Y C 1.531 177.439 175.900 0.013 0.000 1.241 165 Y CA -1.412 56.669 58.100 -0.032 0.000 1.546 165 Y CB 0.273 38.716 38.460 -0.028 0.000 1.248 165 Y HN 0.547 nan 8.280 nan 0.000 0.559 166 c N 4.396 122.702 118.600 -0.490 0.000 2.697 166 c HA 0.668 5.238 4.570 0.000 0.000 0.267 166 c C 1.088 175.001 174.090 -0.295 0.000 1.278 166 c CA 0.049 56.177 56.329 -0.335 0.000 1.708 166 c CB -1.553 40.687 42.510 -0.450 0.000 1.860 166 c HN 1.438 nan 8.230 nan 0.000 0.589 167 G N 1.085 109.195 108.800 -1.149 0.000 2.710 167 G HA2 -0.045 3.915 3.960 0.000 0.000 0.668 167 G HA3 -0.045 3.915 3.960 0.000 0.000 0.668 167 G C 0.513 175.349 174.900 -0.107 0.000 1.320 167 G CA 0.342 45.065 45.100 -0.629 0.000 0.860 167 G HN 1.194 nan 8.290 nan 0.000 0.538 168 S N -0.714 115.014 115.700 0.045 0.000 2.446 168 S HA 0.607 5.077 4.470 0.000 0.000 0.225 168 S C 1.106 175.735 174.600 0.050 0.000 1.016 168 S CA 1.780 60.062 58.200 0.136 0.000 0.943 168 S CB 0.187 63.435 63.200 0.080 0.000 0.786 168 S HN 2.473 nan 8.310 nan 0.000 0.508 169 A N 0.276 122.924 122.820 -0.287 0.000 2.610 169 A HA 0.798 5.118 4.320 0.000 0.000 0.291 169 A C -0.557 176.241 177.584 -1.310 0.000 1.086 169 A CA -0.555 50.892 52.037 -0.983 0.000 0.677 169 A CB 0.311 18.982 19.000 -0.548 0.000 1.278 169 A HN 0.925 nan 8.150 nan 0.000 0.414 170 A N 0.292 121.973 122.820 -1.898 0.000 2.540 170 A HA 0.474 4.794 4.320 0.000 0.000 0.239 170 A C 0.636 177.791 177.584 -0.716 0.000 1.061 170 A CA 1.163 52.429 52.037 -1.284 0.000 0.758 170 A CB -0.780 17.668 19.000 -0.920 0.000 0.991 170 A HN 1.409 nan 8.150 nan 0.000 0.502 171 E N 0.766 120.597 120.200 -0.615 0.000 2.971 171 E HA -0.257 4.094 4.350 0.000 0.000 0.278 171 E C 1.188 177.562 176.600 -0.378 0.000 1.009 171 E CA 0.766 56.848 56.400 -0.529 0.000 0.862 171 E CB -2.076 27.329 29.700 -0.491 0.000 1.436 171 E HN 1.076 nan 8.360 nan 0.000 0.434 172 S N -0.519 114.971 115.700 -0.349 0.000 2.447 172 S HA -0.111 4.359 4.470 0.000 0.000 0.233 172 S C 0.821 175.320 174.600 -0.168 0.000 1.006 172 S CA 0.601 58.663 58.200 -0.231 0.000 0.957 172 S CB 0.230 63.313 63.200 -0.195 0.000 0.773 172 S HN 0.185 nan 8.310 nan 0.000 0.507 173 E N 1.573 121.653 120.200 -0.199 0.000 2.283 173 E HA 0.291 4.641 4.350 0.000 0.000 0.278 173 E C 0.521 177.035 176.600 -0.142 0.000 1.027 173 E CA -0.247 56.066 56.400 -0.146 0.000 0.843 173 E CB 1.034 30.638 29.700 -0.159 0.000 1.062 173 E HN 0.348 nan 8.360 nan 0.000 0.401 174 K N 1.768 122.132 120.400 -0.060 0.000 2.103 174 K HA -0.206 4.114 4.320 0.000 0.000 0.207 174 K C 1.406 177.950 176.600 -0.094 0.000 1.048 174 K CA 1.460 57.713 56.287 -0.056 0.000 0.930 174 K CB 0.164 32.667 32.500 0.005 0.000 0.716 174 K HN 0.327 nan 8.250 nan 0.000 0.444 175 E N -0.376 119.760 120.200 -0.107 0.000 2.072 175 E HA -0.130 4.220 4.350 0.000 0.000 0.190 175 E C 2.104 178.600 176.600 -0.173 0.000 0.982 175 E CA 1.838 58.161 56.400 -0.128 0.000 0.803 175 E CB -0.276 29.337 29.700 -0.143 0.000 0.755 175 E HN 0.440 nan 8.360 nan 0.000 0.453 176 T N -0.817 113.566 114.554 -0.285 0.000 2.857 176 T HA -0.095 4.255 4.350 0.000 0.000 0.266 176 T C 1.903 176.324 174.700 -0.465 0.000 1.048 176 T CA 1.215 63.021 62.100 -0.490 0.000 1.139 176 T CB -0.157 68.154 68.868 -0.929 0.000 0.874 176 T HN 0.015 nan 8.240 nan 0.000 0.455 177 K N 2.042 122.225 120.400 -0.361 0.000 2.063 177 K HA 0.046 4.366 4.320 0.000 0.000 0.208 177 K C 2.493 179.002 176.600 -0.151 0.000 1.048 177 K CA 1.427 57.552 56.287 -0.270 0.000 0.928 177 K CB -0.860 31.520 32.500 -0.200 0.000 0.713 177 K HN 0.389 nan 8.250 nan 0.000 0.442 178 A N 1.050 123.813 122.820 -0.095 0.000 1.877 178 A HA -0.134 4.186 4.320 0.000 0.000 0.216 178 A C 2.229 179.850 177.584 0.062 0.000 1.186 178 A CA 1.609 53.639 52.037 -0.010 0.000 0.620 178 A CB -0.750 18.243 19.000 -0.011 0.000 0.822 178 A HN 0.449 nan 8.150 nan 0.000 0.443 179 L N -0.797 120.463 121.223 0.061 0.000 2.027 179 L HA -0.117 4.223 4.340 0.000 0.000 0.206 179 L C 2.826 179.780 176.870 0.141 0.000 1.074 179 L CA 1.498 56.442 54.840 0.173 0.000 0.745 179 L CB -0.359 41.871 42.059 0.285 0.000 0.898 179 L HN 0.384 nan 8.230 nan 0.000 0.433 180 A N -0.547 122.264 122.820 -0.016 0.000 1.902 180 A HA -0.243 4.077 4.320 0.000 0.000 0.217 180 A C 1.888 179.503 177.584 0.051 0.000 1.181 180 A CA 1.891 53.812 52.037 -0.192 0.000 0.623 180 A CB -0.707 17.915 19.000 -0.630 0.000 0.818 180 A HN 0.488 nan 8.150 nan 0.000 0.443 181 D N -1.059 119.353 120.400 0.019 0.000 2.104 181 D HA -0.155 4.485 4.640 0.000 0.000 0.194 181 D C 1.608 177.960 176.300 0.088 0.000 0.994 181 D CA 1.378 55.409 54.000 0.051 0.000 0.830 181 D CB -0.423 40.397 40.800 0.033 0.000 0.959 181 D HN 0.474 nan 8.370 nan 0.000 0.452 182 F N 1.077 121.037 119.950 0.016 0.000 2.134 182 F HA -0.091 4.436 4.527 0.000 0.000 0.299 182 F C 2.192 177.984 175.800 -0.013 0.000 1.097 182 F CA 1.105 59.110 58.000 0.008 0.000 1.264 182 F CB -0.159 38.861 39.000 0.035 0.000 1.001 182 F HN -0.109 nan 8.300 nan 0.000 0.479 183 I N -0.001 120.614 120.570 0.075 0.000 2.252 183 I HA -0.258 3.912 4.170 0.000 0.000 0.245 183 I C 2.496 178.586 176.117 -0.044 0.000 1.102 183 I CA 1.129 62.416 61.300 -0.021 0.000 1.385 183 I CB -0.511 37.545 38.000 0.095 0.000 1.064 183 I HN 0.100 nan 8.210 nan 0.000 0.414 184 R N 0.769 121.318 120.500 0.083 0.000 2.105 184 R HA -0.149 4.192 4.340 0.000 0.000 0.239 184 R C 1.846 178.105 176.300 -0.068 0.000 1.135 184 R CA 1.367 57.490 56.100 0.038 0.000 0.967 184 R CB -0.367 30.002 30.300 0.115 0.000 0.861 184 R HN 0.401 nan 8.270 nan 0.000 0.442 185 N N 0.515 119.133 118.700 -0.137 0.000 2.512 185 N HA -0.048 4.693 4.740 0.000 0.000 0.183 185 N C -0.261 175.108 175.510 -0.235 0.000 1.073 185 N CA 0.737 53.682 53.050 -0.176 0.000 0.911 185 N CB 0.079 38.448 38.487 -0.195 0.000 0.964 185 N HN 0.183 nan 8.380 nan 0.000 0.447 186 N N 0.129 118.644 118.700 -0.309 0.000 2.623 186 N HA 0.028 4.768 4.740 0.000 0.000 0.256 186 N C 0.332 175.773 175.510 -0.115 0.000 1.045 186 N CA 0.099 52.996 53.050 -0.256 0.000 0.863 186 N CB 1.641 39.838 38.487 -0.484 0.000 1.182 186 N HN 0.011 nan 8.380 nan 0.000 0.523 187 S N 1.059 116.743 115.700 -0.027 0.000 2.408 187 S HA -0.369 4.101 4.470 0.000 0.000 0.255 187 S C 1.556 176.170 174.600 0.024 0.000 1.360 187 S CA 2.451 60.647 58.200 -0.007 0.000 1.631 187 S CB -1.288 61.908 63.200 -0.007 0.000 2.214 187 S HN 0.629 nan 8.310 nan 0.000 0.732 188 S N 1.031 116.760 115.700 0.048 0.000 2.483 188 S HA 0.449 4.919 4.470 0.000 0.000 0.221 188 S C 0.695 175.378 174.600 0.138 0.000 1.030 188 S CA 0.094 58.350 58.200 0.094 0.000 0.925 188 S CB -0.407 62.870 63.200 0.129 0.000 0.795 188 S HN 0.678 nan 8.310 nan 0.000 0.511 189 I N 2.879 123.540 120.570 0.150 0.000 2.436 189 I HA 0.222 4.392 4.170 0.000 0.000 0.289 189 I C 0.847 177.065 176.117 0.168 0.000 1.083 189 I CA -0.411 61.018 61.300 0.216 0.000 1.372 189 I CB 0.958 39.101 38.000 0.240 0.000 1.408 189 I HN 0.083 nan 8.210 nan 0.000 0.516 190 K N 4.961 125.479 120.400 0.198 0.000 2.367 190 K HA 0.408 4.728 4.320 0.000 0.000 0.195 190 K C 0.187 176.969 176.600 0.303 0.000 1.060 190 K CA 0.206 56.618 56.287 0.208 0.000 1.022 190 K CB 0.891 33.505 32.500 0.190 0.000 0.894 190 K HN 0.636 nan 8.250 nan 0.000 0.540 191 A N 0.565 123.576 122.820 0.318 0.000 2.515 191 A HA 0.606 4.926 4.320 0.000 0.000 0.298 191 A C -2.009 175.838 177.584 0.438 0.000 1.059 191 A CA -0.633 51.636 52.037 0.386 0.000 0.698 191 A CB 1.265 20.489 19.000 0.373 0.000 1.289 191 A HN 0.135 nan 8.150 nan 0.000 0.404 192 Y N 1.714 122.197 120.300 0.305 0.000 2.338 192 Y HA 0.705 5.256 4.550 0.000 0.000 0.333 192 Y C -1.563 174.548 175.900 0.353 0.000 0.968 192 Y CA -0.978 57.320 58.100 0.330 0.000 1.123 192 Y CB 1.434 40.023 38.460 0.214 0.000 1.165 192 Y HN 0.590 nan 8.280 nan 0.000 0.452 193 L N 6.172 127.230 121.223 -0.276 0.000 2.376 193 L HA 0.538 4.878 4.340 0.000 0.000 0.275 193 L C -0.445 176.212 176.870 -0.354 0.000 0.987 193 L CA -0.794 53.975 54.840 -0.118 0.000 0.828 193 L CB 2.192 44.272 42.059 0.035 0.000 1.249 193 L HN 0.629 nan 8.230 nan 0.000 0.409 194 T N 4.301 118.743 114.554 -0.187 0.000 2.809 194 T HA 0.593 4.943 4.350 0.000 0.000 0.284 194 T C -0.531 174.257 174.700 0.148 0.000 0.992 194 T CA -0.451 61.584 62.100 -0.108 0.000 0.957 194 T CB 0.613 69.395 68.868 -0.143 0.000 0.942 194 T HN 0.236 nan 8.240 nan 0.000 0.439 195 I N 6.262 126.881 120.570 0.082 0.000 2.331 195 I HA 0.446 4.616 4.170 0.000 0.000 0.292 195 I C 0.659 176.832 176.117 0.094 0.000 0.998 195 I CA -0.494 60.890 61.300 0.140 0.000 1.267 195 I CB 0.711 38.765 38.000 0.090 0.000 1.386 195 I HN 0.704 nan 8.210 nan 0.000 0.476 196 H N 3.264 122.438 119.070 0.173 0.000 2.906 196 H HA 0.691 5.247 4.556 0.000 0.000 0.337 196 H C -0.442 175.039 175.328 0.255 0.000 1.257 196 H CA -0.620 55.563 56.048 0.224 0.000 1.192 196 H CB 2.627 32.511 29.762 0.203 0.000 1.912 196 H HN 0.620 nan 8.280 nan 0.000 0.573 197 S N -0.037 115.939 115.700 0.459 0.000 2.607 197 S HA 0.545 5.016 4.470 0.000 0.000 0.273 197 S C -1.432 173.394 174.600 0.377 0.000 1.148 197 S CA -0.857 57.575 58.200 0.386 0.000 0.833 197 S CB 1.899 65.353 63.200 0.424 0.000 1.130 197 S HN 0.617 nan 8.310 nan 0.000 0.470 198 Y N -1.531 118.830 120.300 0.100 0.000 2.686 198 Y HA 0.929 5.479 4.550 0.000 0.000 0.330 198 Y C 0.780 176.632 175.900 -0.080 0.000 1.082 198 Y CA -0.861 57.231 58.100 -0.014 0.000 1.158 198 Y CB 1.305 39.691 38.460 -0.124 0.000 1.333 198 Y HN 0.745 nan 8.280 nan 0.000 0.519 199 S N -1.665 114.034 115.700 -0.001 0.000 4.575 199 S HA -0.116 4.354 4.470 0.000 0.000 0.051 199 S C -0.645 173.806 174.600 -0.249 0.000 0.854 199 S CA 0.068 58.194 58.200 -0.122 0.000 1.004 199 S CB -0.900 62.154 63.200 -0.244 0.000 0.457 199 S HN 0.797 nan 8.310 nan 0.000 0.794 200 Q N 0.332 119.881 119.800 -0.418 0.000 2.448 200 Q HA -0.143 4.197 4.340 0.000 0.000 0.357 200 Q C -0.700 174.686 176.000 -1.024 0.000 1.443 200 Q CA 1.123 56.233 55.803 -1.155 0.000 0.996 200 Q CB -1.154 27.087 28.738 -0.829 0.000 1.180 200 Q HN 0.630 nan 8.270 nan 0.000 0.338 201 M N 0.937 120.179 119.600 -0.597 0.000 2.531 201 M HA 0.599 5.079 4.480 0.000 0.000 0.286 201 M C -0.723 175.587 176.300 0.017 0.000 1.232 201 M CA -0.763 54.442 55.300 -0.157 0.000 0.877 201 M CB 2.179 34.677 32.600 -0.170 0.000 1.726 201 M HN 0.169 nan 8.290 nan 0.000 0.463 202 I N 3.020 123.597 120.570 0.011 0.000 2.355 202 I HA 0.441 4.611 4.170 0.000 0.000 0.288 202 I C -1.292 174.809 176.117 -0.026 0.000 0.999 202 I CA -0.640 60.523 61.300 -0.228 0.000 1.163 202 I CB 1.247 38.974 38.000 -0.456 0.000 1.316 202 I HN 0.436 nan 8.210 nan 0.000 0.454 203 L N 7.473 128.678 121.223 -0.030 0.000 2.330 203 L HA 0.586 4.926 4.340 0.000 0.000 0.271 203 L C -0.560 176.372 176.870 0.102 0.000 1.013 203 L CA -0.542 54.265 54.840 -0.055 0.000 0.816 203 L CB 1.298 43.260 42.059 -0.162 0.000 1.287 203 L HN 0.458 nan 8.230 nan 0.000 0.435 204 Y N -0.367 119.905 120.300 -0.046 0.000 2.705 204 Y HA 0.840 5.390 4.550 0.000 0.000 0.332 204 Y C -2.918 172.792 175.900 -0.318 0.000 1.157 204 Y CA -3.457 54.508 58.100 -0.225 0.000 1.091 204 Y CB 0.220 38.475 38.460 -0.342 0.000 1.301 204 Y HN 0.289 nan 8.280 nan 0.000 0.488 205 P HA 0.121 nan 4.420 nan 0.000 0.270 205 P C -1.447 175.579 177.300 -0.457 0.000 1.223 205 P CA 0.448 63.174 63.100 -0.623 0.000 0.785 205 P CB 0.304 31.199 31.700 -1.342 0.000 0.923 206 Y N -0.526 119.590 120.300 -0.306 0.000 2.528 206 Y HA 0.324 4.874 4.550 0.000 0.000 0.335 206 Y C 1.584 177.288 175.900 -0.327 0.000 1.093 206 Y CA 0.178 58.062 58.100 -0.360 0.000 1.134 206 Y CB 1.712 39.856 38.460 -0.527 0.000 1.253 206 Y HN 0.241 nan 8.280 nan 0.000 0.478 207 S N -0.434 115.219 115.700 -0.079 0.000 2.524 207 S HA -0.059 4.411 4.470 0.000 0.000 0.222 207 S C 1.159 175.730 174.600 -0.049 0.000 1.040 207 S CA -0.081 58.063 58.200 -0.093 0.000 0.915 207 S CB -0.024 63.161 63.200 -0.025 0.000 0.831 207 S HN 0.773 nan 8.310 nan 0.000 0.492 208 Y N 1.343 121.658 120.300 0.025 0.000 2.546 208 Y HA 0.448 4.998 4.550 0.000 0.000 0.287 208 Y C 0.289 176.138 175.900 -0.085 0.000 1.158 208 Y CA -0.145 57.947 58.100 -0.013 0.000 1.307 208 Y CB 0.008 38.502 38.460 0.056 0.000 1.036 208 Y HN 0.034 nan 8.280 nan 0.000 0.532 209 D N -1.453 118.756 120.400 -0.319 0.000 2.602 209 D HA 0.111 4.751 4.640 0.000 0.000 0.236 209 D C -0.783 175.338 176.300 -0.299 0.000 1.209 209 D CA -0.762 53.078 54.000 -0.267 0.000 0.831 209 D CB 1.130 41.742 40.800 -0.313 0.000 1.478 209 D HN 0.032 nan 8.370 nan 0.000 0.438 210 Y N 0.775 121.021 120.300 -0.090 0.000 2.546 210 Y HA -0.001 4.549 4.550 0.000 0.000 0.287 210 Y C 1.197 177.055 175.900 -0.069 0.000 1.158 210 Y CA 0.104 58.163 58.100 -0.068 0.000 1.307 210 Y CB 0.220 38.653 38.460 -0.045 0.000 1.036 210 Y HN 0.147 nan 8.280 nan 0.000 0.532 211 K N 1.078 121.478 120.400 0.000 0.000 2.469 211 K HA 0.116 4.436 4.320 0.000 0.000 0.274 211 K C -0.624 176.004 176.600 0.046 0.000 0.983 211 K CA 0.000 56.271 56.287 -0.027 0.000 0.974 211 K CB 0.594 33.001 32.500 -0.156 0.000 0.913 211 K HN 0.142 nan 8.250 nan 0.000 0.493 212 L N 2.885 124.158 121.223 0.083 0.000 2.343 212 L HA 0.393 4.733 4.340 0.000 0.000 0.275 212 L C -1.797 175.185 176.870 0.187 0.000 1.056 212 L CA -2.612 52.306 54.840 0.131 0.000 0.804 212 L CB 1.156 43.271 42.059 0.093 0.000 1.203 212 L HN 0.705 nan 8.230 nan 0.000 0.440 213 P HA 0.048 nan 4.420 nan 0.000 0.272 213 P C -0.231 177.131 177.300 0.102 0.000 1.223 213 P CA -0.397 62.751 63.100 0.079 0.000 0.784 213 P CB 0.758 32.187 31.700 -0.450 0.000 0.923 214 E N 1.671 121.974 120.200 0.171 0.000 2.153 214 E HA -0.241 4.109 4.350 0.000 0.000 0.194 214 E C 0.815 177.454 176.600 0.065 0.000 0.988 214 E CA 1.665 58.131 56.400 0.109 0.000 0.811 214 E CB -1.181 28.583 29.700 0.106 0.000 0.746 214 E HN 0.654 nan 8.360 nan 0.000 0.466 215 N N -0.045 118.687 118.700 0.054 0.000 2.455 215 N HA 0.054 4.794 4.740 0.000 0.000 0.258 215 N C 0.845 176.307 175.510 -0.079 0.000 1.158 215 N CA 0.020 53.066 53.050 -0.007 0.000 0.893 215 N CB 0.084 38.554 38.487 -0.029 0.000 1.173 215 N HN 0.030 nan 8.380 nan 0.000 0.503 216 N N 1.739 120.411 118.700 -0.047 0.000 2.094 216 N HA -0.244 4.496 4.740 0.000 0.000 0.191 216 N C 1.784 177.250 175.510 -0.072 0.000 1.023 216 N CA 1.904 54.924 53.050 -0.049 0.000 0.857 216 N CB -0.176 38.352 38.487 0.067 0.000 1.013 216 N HN 0.484 nan 8.380 nan 0.000 0.426 217 A N 0.316 123.125 122.820 -0.018 0.000 1.898 217 A HA -0.156 4.164 4.320 0.000 0.000 0.216 217 A C 2.164 179.727 177.584 -0.035 0.000 1.181 217 A CA 1.675 53.712 52.037 0.000 0.000 0.620 217 A CB -0.882 18.134 19.000 0.026 0.000 0.819 217 A HN 0.615 nan 8.150 nan 0.000 0.442 218 E N -0.047 120.130 120.200 -0.039 0.000 2.077 218 E HA -0.167 4.184 4.350 0.000 0.000 0.193 218 E C 1.941 178.462 176.600 -0.132 0.000 0.989 218 E CA 1.147 57.527 56.400 -0.034 0.000 0.800 218 E CB -0.213 29.515 29.700 0.047 0.000 0.746 218 E HN 0.625 nan 8.360 nan 0.000 0.452 219 L N 1.128 122.200 121.223 -0.252 0.000 2.093 219 L HA -0.171 4.169 4.340 0.000 0.000 0.208 219 L C 2.732 179.331 176.870 -0.451 0.000 1.085 219 L CA 1.032 55.604 54.840 -0.447 0.000 0.755 219 L CB -0.647 40.801 42.059 -1.017 0.000 0.904 219 L HN 0.307 nan 8.230 nan 0.000 0.435 220 N N 0.349 118.843 118.700 -0.344 0.000 2.142 220 N HA -0.185 4.555 4.740 0.000 0.000 0.186 220 N C 1.540 177.004 175.510 -0.075 0.000 1.023 220 N CA 1.244 54.294 53.050 -0.000 0.000 0.852 220 N CB 0.031 38.623 38.487 0.175 0.000 0.998 220 N HN 0.335 nan 8.380 nan 0.000 0.424 221 N N 1.260 119.901 118.700 -0.099 0.000 2.142 221 N HA -0.130 4.610 4.740 0.000 0.000 0.186 221 N C 1.731 177.116 175.510 -0.208 0.000 1.023 221 N CA 0.435 53.416 53.050 -0.116 0.000 0.852 221 N CB -0.530 37.924 38.487 -0.054 0.000 0.998 221 N HN 0.255 nan 8.380 nan 0.000 0.424 222 L N 1.046 122.120 121.223 -0.249 0.000 2.056 222 L HA 0.049 4.389 4.340 0.000 0.000 0.207 222 L C 2.036 178.697 176.870 -0.347 0.000 1.078 222 L CA 1.436 56.088 54.840 -0.314 0.000 0.749 222 L CB -0.969 40.852 42.059 -0.397 0.000 0.901 222 L HN 0.110 nan 8.230 nan 0.000 0.433 223 A N -0.506 122.103 122.820 -0.352 0.000 1.902 223 A HA -0.252 4.068 4.320 0.000 0.000 0.217 223 A C 2.454 179.575 177.584 -0.771 0.000 1.181 223 A CA 1.877 53.623 52.037 -0.484 0.000 0.623 223 A CB -0.643 18.249 19.000 -0.180 0.000 0.818 223 A HN 0.505 nan 8.150 nan 0.000 0.443 224 K N -0.233 119.579 120.400 -0.980 0.000 2.063 224 K HA -0.124 4.196 4.320 0.000 0.000 0.208 224 K C 2.068 178.360 176.600 -0.514 0.000 1.048 224 K CA 1.354 57.064 56.287 -0.962 0.000 0.928 224 K CB -0.313 31.859 32.500 -0.547 0.000 0.713 224 K HN 0.368 nan 8.250 nan 0.000 0.442 225 A N 0.773 123.321 122.820 -0.452 0.000 1.929 225 A HA 0.020 4.340 4.320 0.000 0.000 0.216 225 A C 2.261 179.378 177.584 -0.779 0.000 1.176 225 A CA 1.468 53.199 52.037 -0.510 0.000 0.628 225 A CB -0.546 18.218 19.000 -0.394 0.000 0.816 225 A HN 0.470 nan 8.150 nan 0.000 0.444 226 A N 0.083 122.494 122.820 -0.682 0.000 1.898 226 A HA 0.014 4.334 4.320 0.000 0.000 0.216 226 A C 2.290 179.624 177.584 -0.415 0.000 1.181 226 A CA 2.017 53.716 52.037 -0.563 0.000 0.620 226 A CB -1.131 17.645 19.000 -0.372 0.000 0.819 226 A HN 1.105 nan 8.150 nan 0.000 0.442 227 V N -1.623 118.068 119.914 -0.372 0.000 2.548 227 V HA -0.147 3.973 4.120 0.000 0.000 0.249 227 V C 2.178 178.153 176.094 -0.198 0.000 1.055 227 V CA 2.334 64.482 62.300 -0.252 0.000 1.065 227 V CB -0.888 30.890 31.823 -0.075 0.000 0.681 227 V HN 0.537 nan 8.190 nan 0.000 0.462 228 K N 0.810 121.074 120.400 -0.228 0.000 2.026 228 K HA -0.268 4.052 4.320 0.000 0.000 0.208 228 K C 2.277 178.767 176.600 -0.184 0.000 1.048 228 K CA 2.067 58.251 56.287 -0.173 0.000 0.929 228 K CB -0.242 32.148 32.500 -0.184 0.000 0.713 228 K HN 0.571 nan 8.250 nan 0.000 0.439 229 E N 1.021 121.056 120.200 -0.276 0.000 2.085 229 E HA -0.204 4.146 4.350 0.000 0.000 0.194 229 E C 1.937 178.445 176.600 -0.153 0.000 0.994 229 E CA 1.301 57.574 56.400 -0.212 0.000 0.801 229 E CB -0.295 29.239 29.700 -0.276 0.000 0.743 229 E HN 0.415 nan 8.360 nan 0.000 0.453 230 L N -0.356 120.755 121.223 -0.188 0.000 2.083 230 L HA -0.089 4.251 4.340 0.000 0.000 0.209 230 L C 2.217 179.015 176.870 -0.119 0.000 1.083 230 L CA 1.602 56.336 54.840 -0.176 0.000 0.752 230 L CB -0.385 41.482 42.059 -0.319 0.000 0.899 230 L HN 0.273 nan 8.230 nan 0.000 0.433 231 A N -0.669 122.094 122.820 -0.094 0.000 2.067 231 A HA -0.182 4.138 4.320 0.000 0.000 0.219 231 A C 2.284 179.841 177.584 -0.044 0.000 1.158 231 A CA 1.671 53.689 52.037 -0.032 0.000 0.661 231 A CB -1.059 17.935 19.000 -0.010 0.000 0.801 231 A HN 0.643 nan 8.150 nan 0.000 0.452 232 T N -2.303 112.205 114.554 -0.077 0.000 2.881 232 T HA -0.119 4.231 4.350 0.000 0.000 0.270 232 T C 1.643 176.265 174.700 -0.130 0.000 1.068 232 T CA 1.503 63.555 62.100 -0.081 0.000 1.131 232 T CB -0.292 68.530 68.868 -0.076 0.000 0.871 232 T HN 0.164 nan 8.240 nan 0.000 0.479 233 L N -0.652 120.444 121.223 -0.212 0.000 2.102 233 L HA 0.275 4.615 4.340 0.000 0.000 0.202 233 L C 1.147 177.660 176.870 -0.596 0.000 1.076 233 L CA 1.438 55.986 54.840 -0.487 0.000 0.761 233 L CB -0.218 41.452 42.059 -0.649 0.000 0.921 233 L HN 0.326 nan 8.230 nan 0.000 0.444 234 Y N -1.531 118.776 120.300 0.012 0.000 2.728 234 Y HA 0.483 5.034 4.550 0.000 0.000 0.256 234 Y C 1.429 177.343 175.900 0.024 0.000 1.112 234 Y CA -0.279 57.832 58.100 0.019 0.000 1.240 234 Y CB 0.180 38.652 38.460 0.020 0.000 1.337 234 Y HN 0.100 nan 8.280 nan 0.000 0.559 235 G N 0.555 109.424 108.800 0.116 0.000 2.162 235 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 235 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 235 G C 0.235 175.198 174.900 0.104 0.000 0.976 235 G CA 0.446 45.598 45.100 0.087 0.000 0.655 235 G HN 0.240 nan 8.290 nan 0.000 0.533 236 T N 1.601 116.239 114.554 0.141 0.000 2.853 236 T HA 0.377 4.727 4.350 0.000 0.000 0.298 236 T C 0.555 175.371 174.700 0.193 0.000 0.978 236 T CA 0.413 62.618 62.100 0.173 0.000 1.152 236 T CB 0.840 69.846 68.868 0.230 0.000 0.914 236 T HN 0.343 nan 8.240 nan 0.000 0.539 237 K N 3.243 123.752 120.400 0.182 0.000 2.253 237 K HA 0.321 4.641 4.320 0.000 0.000 0.277 237 K C -1.001 175.748 176.600 0.247 0.000 1.053 237 K CA -0.525 55.867 56.287 0.174 0.000 0.892 237 K CB 0.811 33.364 32.500 0.090 0.000 1.102 237 K HN 0.485 nan 8.250 nan 0.000 0.469 238 Y N 0.894 121.209 120.300 0.025 0.000 2.420 238 Y HA 0.183 4.733 4.550 0.000 0.000 0.334 238 Y C 1.051 176.978 175.900 0.046 0.000 1.094 238 Y CA -0.668 57.446 58.100 0.024 0.000 1.126 238 Y CB 1.724 40.191 38.460 0.011 0.000 1.217 238 Y HN 0.605 nan 8.280 nan 0.000 0.462 239 T N -0.070 114.541 114.554 0.095 0.000 2.937 239 T HA 0.785 5.135 4.350 0.000 0.000 0.283 239 T C -1.215 173.540 174.700 0.091 0.000 1.012 239 T CA -0.594 61.519 62.100 0.021 0.000 0.997 239 T CB 1.697 70.488 68.868 -0.128 0.000 1.136 239 T HN 0.568 nan 8.240 nan 0.000 0.551 240 Y N -2.757 117.521 120.300 -0.036 0.000 2.656 240 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 240 Y C -0.268 175.599 175.900 -0.054 0.000 1.179 240 Y CA -0.772 57.306 58.100 -0.036 0.000 1.050 240 Y CB 1.012 39.477 38.460 0.009 0.000 1.308 240 Y HN 1.271 nan 8.280 nan 0.000 0.456 241 G N 0.052 108.868 108.800 0.026 0.000 2.356 241 G HA2 0.366 4.326 3.960 0.000 0.000 0.288 241 G HA3 0.366 4.326 3.960 0.000 0.000 0.288 241 G C -3.595 170.831 174.900 -0.789 0.000 1.302 241 G CA -1.189 43.774 45.100 -0.229 0.000 0.887 241 G HN 0.502 nan 8.290 nan 0.000 0.521 242 P HA 0.252 nan 4.420 nan 0.000 0.268 242 P C 1.205 178.242 177.300 -0.439 0.000 1.205 242 P CA 0.710 63.348 63.100 -0.771 0.000 0.771 242 P CB 0.962 32.426 31.700 -0.392 0.000 0.858 243 G N 2.473 111.046 108.800 -0.378 0.000 2.446 243 G HA2 -0.294 3.667 3.960 0.000 0.000 0.217 243 G HA3 -0.294 3.667 3.960 0.000 0.000 0.217 243 G C 1.499 176.253 174.900 -0.242 0.000 1.168 243 G CA 0.958 45.888 45.100 -0.283 0.000 0.771 243 G HN 0.545 nan 8.290 nan 0.000 0.551 244 A N -0.270 122.411 122.820 -0.233 0.000 1.902 244 A HA -0.042 4.278 4.320 0.000 0.000 0.217 244 A C 2.500 180.025 177.584 -0.099 0.000 1.181 244 A CA 2.554 54.424 52.037 -0.279 0.000 0.623 244 A CB -0.937 17.699 19.000 -0.608 0.000 0.818 244 A HN 0.387 nan 8.150 nan 0.000 0.443 245 T N -2.009 112.540 114.554 -0.009 0.000 3.043 245 T HA -0.016 4.334 4.350 0.000 0.000 0.263 245 T C 1.683 176.358 174.700 -0.042 0.000 1.094 245 T CA 1.885 64.038 62.100 0.089 0.000 1.127 245 T CB -0.274 68.640 68.868 0.077 0.000 0.905 245 T HN 0.447 nan 8.240 nan 0.000 0.490 246 T N 0.632 115.104 114.554 -0.136 0.000 3.044 246 T HA 0.267 4.617 4.350 0.000 0.000 0.255 246 T C 1.346 175.921 174.700 -0.207 0.000 1.073 246 T CA 0.587 62.579 62.100 -0.179 0.000 1.125 246 T CB 0.218 68.949 68.868 -0.228 0.000 0.908 246 T HN 0.327 nan 8.240 nan 0.000 0.480 247 I N -0.616 119.793 120.570 -0.268 0.000 3.738 247 I HA 0.344 4.514 4.170 0.000 0.000 0.250 247 I C -1.491 174.428 176.117 -0.331 0.000 1.117 247 I CA -0.007 61.043 61.300 -0.417 0.000 1.624 247 I CB 0.961 38.537 38.000 -0.708 0.000 1.637 247 I HN 0.218 nan 8.210 nan 0.000 0.431 248 Y N -0.778 119.472 120.300 -0.084 0.000 2.662 248 Y HA 0.656 5.206 4.550 0.000 0.000 0.334 248 Y C -3.074 172.756 175.900 -0.117 0.000 1.185 248 Y CA -3.405 54.654 58.100 -0.070 0.000 1.074 248 Y CB -0.858 37.571 38.460 -0.053 0.000 1.330 248 Y HN -0.051 nan 8.280 nan 0.000 0.458 249 P HA 0.434 nan 4.420 nan 0.000 0.268 249 P C -0.795 176.554 177.300 0.081 0.000 1.205 249 P CA 0.460 63.522 63.100 -0.064 0.000 0.771 249 P CB 1.083 32.673 31.700 -0.183 0.000 0.858 250 A N 1.964 124.827 122.820 0.072 0.000 2.512 250 A HA 0.601 4.921 4.320 0.000 0.000 0.290 250 A C -0.462 177.198 177.584 0.127 0.000 1.041 250 A CA -0.503 51.597 52.037 0.105 0.000 0.911 250 A CB 0.683 19.813 19.000 0.217 0.000 1.407 250 A HN 0.580 nan 8.150 nan 0.000 0.398 251 A N 0.918 123.796 122.820 0.098 0.000 2.287 251 A HA 0.773 5.094 4.320 0.000 0.000 0.273 251 A C 1.462 179.134 177.584 0.148 0.000 1.091 251 A CA 0.424 52.548 52.037 0.145 0.000 0.817 251 A CB 0.127 19.144 19.000 0.028 0.000 1.069 251 A HN 2.833 nan 8.150 nan 0.000 0.492 252 G N -0.704 108.223 108.800 0.211 0.000 2.143 252 G HA2 0.062 4.022 3.960 0.000 0.000 0.249 252 G HA3 0.062 4.022 3.960 0.000 0.000 0.249 252 G C 0.716 175.856 174.900 0.400 0.000 0.981 252 G CA 0.547 45.841 45.100 0.324 0.000 0.665 252 G HN 1.820 nan 8.290 nan 0.000 0.528 253 G N -0.170 108.823 108.800 0.322 0.000 2.476 253 G HA2 0.599 4.559 3.960 0.000 0.000 0.269 253 G HA3 0.599 4.559 3.960 0.000 0.000 0.269 253 G C 1.181 176.144 174.900 0.106 0.000 1.195 253 G CA 0.860 46.101 45.100 0.235 0.000 0.843 253 G HN 1.211 nan 8.290 nan 0.000 0.545 254 S N 0.428 115.995 115.700 -0.222 0.000 2.406 254 S HA -0.147 4.323 4.470 0.000 0.000 0.228 254 S C 1.724 176.183 174.600 -0.235 0.000 1.020 254 S CA 1.559 59.364 58.200 -0.658 0.000 0.965 254 S CB -0.170 62.471 63.200 -0.931 0.000 0.798 254 S HN 0.682 nan 8.310 nan 0.000 0.488 255 D N 2.038 122.451 120.400 0.021 0.000 2.117 255 D HA -0.147 4.493 4.640 0.000 0.000 0.198 255 D C 1.188 177.524 176.300 0.060 0.000 0.982 255 D CA 1.390 55.476 54.000 0.144 0.000 0.828 255 D CB -0.873 40.020 40.800 0.154 0.000 0.967 255 D HN 0.275 nan 8.370 nan 0.000 0.464 256 D N -0.284 120.181 120.400 0.109 0.000 2.117 256 D HA -0.101 4.539 4.640 0.000 0.000 0.198 256 D C 1.676 178.155 176.300 0.297 0.000 0.982 256 D CA 0.689 54.816 54.000 0.211 0.000 0.828 256 D CB -0.712 40.376 40.800 0.479 0.000 0.967 256 D HN 0.385 nan 8.370 nan 0.000 0.464 257 W N 2.036 123.394 121.300 0.097 0.000 2.355 257 W HA -0.137 4.523 4.660 0.000 0.000 0.309 257 W C 2.323 178.823 176.519 -0.031 0.000 1.206 257 W CA 2.359 59.745 57.345 0.068 0.000 1.284 257 W CB -0.384 29.115 29.460 0.064 0.000 1.145 257 W HN -0.043 nan 8.180 nan 0.000 0.502 258 A N -0.676 121.978 122.820 -0.277 0.000 1.902 258 A HA -0.250 4.070 4.320 0.000 0.000 0.217 258 A C 1.902 179.260 177.584 -0.377 0.000 1.181 258 A CA 1.707 53.413 52.037 -0.553 0.000 0.623 258 A CB -1.651 17.001 19.000 -0.580 0.000 0.818 258 A HN 0.564 nan 8.150 nan 0.000 0.443 259 Y N 1.086 121.220 120.300 -0.277 0.000 2.128 259 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 259 Y C 1.670 177.446 175.900 -0.206 0.000 1.154 259 Y CA 2.131 60.089 58.100 -0.237 0.000 1.149 259 Y CB -0.182 38.109 38.460 -0.282 0.000 0.976 259 Y HN 0.333 nan 8.280 nan 0.000 0.505 260 D N -0.412 119.929 120.400 -0.098 0.000 2.310 260 D HA -0.135 4.505 4.640 0.000 0.000 0.212 260 D C 1.688 177.801 176.300 -0.311 0.000 0.965 260 D CA 0.803 54.744 54.000 -0.098 0.000 0.879 260 D CB -0.094 40.761 40.800 0.090 0.000 0.921 260 D HN 0.476 nan 8.370 nan 0.000 0.510 261 Q N -0.837 118.656 119.800 -0.512 0.000 2.451 261 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 261 Q C 1.342 177.123 176.000 -0.365 0.000 0.947 261 Q CA 0.716 56.212 55.803 -0.511 0.000 0.937 261 Q CB 0.953 29.223 28.738 -0.780 0.000 1.025 261 Q HN 0.356 nan 8.270 nan 0.000 0.511 262 G N 0.801 109.362 108.800 -0.399 0.000 2.192 262 G HA2 -0.194 3.766 3.960 0.000 0.000 0.193 262 G HA3 -0.194 3.766 3.960 0.000 0.000 0.193 262 G C 0.097 174.797 174.900 -0.334 0.000 0.999 262 G CA -0.435 44.453 45.100 -0.354 0.000 0.659 262 G HN 0.277 nan 8.290 nan 0.000 0.503 263 I N 1.771 122.143 120.570 -0.329 0.000 2.294 263 I HA 0.217 4.387 4.170 0.000 0.000 0.295 263 I C 1.500 177.481 176.117 -0.227 0.000 1.098 263 I CA -0.599 60.593 61.300 -0.181 0.000 1.277 263 I CB 1.072 39.029 38.000 -0.072 0.000 1.434 263 I HN -0.136 nan 8.210 nan 0.000 0.498 264 K N 4.696 124.923 120.400 -0.288 0.000 2.296 264 K HA -0.013 4.307 4.320 0.000 0.000 0.200 264 K C -0.287 176.030 176.600 -0.472 0.000 1.048 264 K CA 0.997 57.015 56.287 -0.447 0.000 0.966 264 K CB -0.043 32.079 32.500 -0.630 0.000 0.754 264 K HN 0.418 nan 8.250 nan 0.000 0.466 265 Y N 0.103 120.438 120.300 0.059 0.000 2.587 265 Y HA 0.281 4.832 4.550 0.000 0.000 0.328 265 Y C -0.029 175.850 175.900 -0.036 0.000 0.980 265 Y CA -0.713 57.378 58.100 -0.015 0.000 1.272 265 Y CB 1.455 40.021 38.460 0.176 0.000 1.094 265 Y HN -0.275 nan 8.280 nan 0.000 0.503 266 S N 4.440 120.003 115.700 -0.229 0.000 2.605 266 S HA 0.795 5.265 4.470 0.000 0.000 0.308 266 S C -1.413 172.988 174.600 -0.331 0.000 1.113 266 S CA -0.419 57.762 58.200 -0.032 0.000 1.049 266 S CB 0.169 63.434 63.200 0.108 0.000 1.001 266 S HN 0.356 nan 8.310 nan 0.000 0.480 267 F N 1.774 121.866 119.950 0.237 0.000 2.565 267 F HA 0.449 4.976 4.527 0.000 0.000 0.313 267 F C 0.435 176.330 175.800 0.158 0.000 1.091 267 F CA -0.627 57.472 58.000 0.166 0.000 0.915 267 F CB 2.436 41.540 39.000 0.174 0.000 1.208 267 F HN 0.293 nan 8.300 nan 0.000 0.453 268 T N 3.430 118.137 114.554 0.255 0.000 2.749 268 T HA 0.474 4.824 4.350 0.000 0.000 0.287 268 T C -0.827 173.961 174.700 0.146 0.000 0.970 268 T CA -0.288 61.921 62.100 0.181 0.000 0.980 268 T CB 0.138 69.004 68.868 -0.005 0.000 0.924 268 T HN 0.147 nan 8.240 nan 0.000 0.456 269 F N 2.564 122.583 119.950 0.116 0.000 2.408 269 F HA 0.363 4.890 4.527 0.000 0.000 0.344 269 F C 0.971 176.849 175.800 0.129 0.000 1.112 269 F CA -0.842 57.226 58.000 0.114 0.000 1.096 269 F CB 1.119 40.147 39.000 0.046 0.000 1.129 269 F HN 0.336 nan 8.300 nan 0.000 0.486 270 E N 5.195 125.521 120.200 0.210 0.000 2.114 270 E HA 0.333 4.684 4.350 0.000 0.000 0.266 270 E C -0.201 176.472 176.600 0.122 0.000 0.896 270 E CA -0.255 56.225 56.400 0.133 0.000 0.750 270 E CB 1.604 31.277 29.700 -0.044 0.000 1.121 270 E HN 0.529 nan 8.360 nan 0.000 0.413 271 L N 1.468 122.821 121.223 0.217 0.000 2.682 271 L HA 0.406 4.746 4.340 0.000 0.000 0.209 271 L C 1.297 178.256 176.870 0.148 0.000 1.195 271 L CA -0.826 54.159 54.840 0.241 0.000 0.869 271 L CB 0.208 42.406 42.059 0.231 0.000 1.599 271 L HN 0.256 nan 8.230 nan 0.000 0.518 272 R N 0.305 120.907 120.500 0.170 0.000 2.784 272 R HA 0.004 4.344 4.340 0.000 0.000 0.266 272 R C -0.617 175.767 176.300 0.141 0.000 1.044 272 R CA -0.231 55.943 56.100 0.122 0.000 1.151 272 R CB 0.229 30.604 30.300 0.124 0.000 1.037 272 R HN 0.626 nan 8.270 nan 0.000 0.478 273 D N 0.494 120.930 120.400 0.060 0.000 2.443 273 D HA 0.105 4.745 4.640 0.000 0.000 0.249 273 D C 0.177 176.501 176.300 0.039 0.000 1.218 273 D CA -0.226 53.790 54.000 0.027 0.000 1.108 273 D CB 0.319 41.127 40.800 0.013 0.000 1.197 273 D HN 0.217 nan 8.370 nan 0.000 0.600 274 K N -1.297 119.095 120.400 -0.014 0.000 2.414 274 K HA 0.393 4.713 4.320 0.000 0.000 0.204 274 K C 0.331 176.932 176.600 0.002 0.000 1.026 274 K CA 0.317 56.626 56.287 0.037 0.000 1.108 274 K CB 1.565 34.056 32.500 -0.015 0.000 0.855 274 K HN 0.683 nan 8.250 nan 0.000 0.517 275 G N 1.654 110.308 108.800 -0.243 0.000 2.367 275 G HA2 -0.220 3.740 3.960 0.000 0.000 0.181 275 G HA3 -0.220 3.740 3.960 0.000 0.000 0.181 275 G C 0.889 175.569 174.900 -0.367 0.000 1.000 275 G CA 0.060 44.926 45.100 -0.390 0.000 0.693 275 G HN 0.242 nan 8.290 nan 0.000 0.480 276 R N -0.430 119.883 120.500 -0.313 0.000 2.080 276 R HA 0.002 4.342 4.340 0.000 0.000 0.236 276 R C 1.949 177.916 176.300 -0.555 0.000 1.137 276 R CA 2.253 58.109 56.100 -0.407 0.000 0.943 276 R CB -0.228 29.818 30.300 -0.425 0.000 0.846 276 R HN 0.509 nan 8.270 nan 0.000 0.431 277 Y N -1.012 119.142 120.300 -0.244 0.000 2.498 277 Y HA 0.279 4.830 4.550 0.000 0.000 0.259 277 Y C 1.553 177.225 175.900 -0.379 0.000 1.086 277 Y CA 0.182 58.144 58.100 -0.231 0.000 1.287 277 Y CB 0.722 39.095 38.460 -0.145 0.000 1.146 277 Y HN 0.451 nan 8.280 nan 0.000 0.523 278 G N 1.170 109.628 108.800 -0.569 0.000 2.561 278 G HA2 -0.390 3.570 3.960 0.000 0.000 0.289 278 G HA3 -0.390 3.570 3.960 0.000 0.000 0.289 278 G C 0.595 175.087 174.900 -0.679 0.000 1.169 278 G CA 0.695 45.013 45.100 -1.303 0.000 0.980 278 G HN 0.205 nan 8.290 nan 0.000 0.550 279 F N 0.679 120.551 119.950 -0.130 0.000 2.407 279 F HA 0.253 4.780 4.527 0.000 0.000 0.299 279 F C 2.103 177.820 175.800 -0.138 0.000 1.097 279 F CA 0.688 58.690 58.000 0.002 0.000 1.422 279 F CB 0.028 39.036 39.000 0.013 0.000 1.067 279 F HN 0.137 nan 8.300 nan 0.000 0.539 280 I N 1.916 122.484 120.570 -0.005 0.000 3.184 280 I HA 0.099 4.269 4.170 0.000 0.000 0.311 280 I C -0.037 176.069 176.117 -0.019 0.000 1.243 280 I CA -0.620 60.631 61.300 -0.082 0.000 1.393 280 I CB -1.325 36.635 38.000 -0.068 0.000 1.471 280 I HN -0.071 nan 8.210 nan 0.000 0.540 281 L N 5.302 126.541 121.223 0.027 0.000 2.462 281 L HA 0.265 4.605 4.340 0.000 0.000 0.272 281 L C -2.033 174.870 176.870 0.054 0.000 1.166 281 L CA -0.870 53.995 54.840 0.042 0.000 0.880 281 L CB 0.030 42.186 42.059 0.162 0.000 1.142 281 L HN 0.091 nan 8.230 nan 0.000 0.473 282 P HA 0.018 nan 4.420 nan 0.000 0.265 282 P C 0.142 177.426 177.300 -0.026 0.000 1.193 282 P CA 0.056 63.053 63.100 -0.172 0.000 0.765 282 P CB 0.456 31.904 31.700 -0.420 0.000 0.823 283 E N 1.175 121.370 120.200 -0.009 0.000 2.209 283 E HA -0.188 4.163 4.350 0.000 0.000 0.196 283 E C 1.624 178.147 176.600 -0.128 0.000 0.993 283 E CA 1.609 57.909 56.400 -0.166 0.000 0.819 283 E CB -0.215 29.388 29.700 -0.161 0.000 0.745 283 E HN 0.546 nan 8.360 nan 0.000 0.477 284 S N 0.402 116.044 115.700 -0.097 0.000 2.507 284 S HA -0.152 4.318 4.470 0.000 0.000 0.235 284 S C 1.674 176.218 174.600 -0.095 0.000 0.988 284 S CA 0.771 58.919 58.200 -0.086 0.000 0.944 284 S CB 0.010 63.161 63.200 -0.082 0.000 0.762 284 S HN 0.258 nan 8.310 nan 0.000 0.526 285 Q N -0.150 119.592 119.800 -0.097 0.000 2.319 285 Q HA 0.364 4.705 4.340 0.000 0.000 0.209 285 Q C 1.620 177.571 176.000 -0.081 0.000 0.884 285 Q CA -0.090 55.659 55.803 -0.090 0.000 0.938 285 Q CB -0.051 28.648 28.738 -0.065 0.000 1.098 285 Q HN 0.579 nan 8.270 nan 0.000 0.517 286 I N 1.312 121.831 120.570 -0.085 0.000 2.118 286 I HA -0.368 3.802 4.170 0.000 0.000 0.241 286 I C 2.752 178.730 176.117 -0.232 0.000 1.070 286 I CA 1.488 62.732 61.300 -0.093 0.000 1.327 286 I CB -0.372 37.557 38.000 -0.119 0.000 1.034 286 I HN 0.330 nan 8.210 nan 0.000 0.405 287 Q N 1.616 121.282 119.800 -0.224 0.000 2.030 287 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 287 Q C 2.272 178.043 176.000 -0.382 0.000 0.986 287 Q CA 2.473 58.039 55.803 -0.395 0.000 0.843 287 Q CB -0.214 28.521 28.738 -0.005 0.000 0.904 287 Q HN 0.525 nan 8.270 nan 0.000 0.420 288 A N 0.277 122.962 122.820 -0.224 0.000 1.902 288 A HA -0.140 4.180 4.320 0.000 0.000 0.217 288 A C 2.320 179.871 177.584 -0.056 0.000 1.181 288 A CA 2.005 53.921 52.037 -0.201 0.000 0.623 288 A CB -0.966 17.729 19.000 -0.508 0.000 0.818 288 A HN 0.549 nan 8.150 nan 0.000 0.443 289 T N -0.745 113.750 114.554 -0.098 0.000 2.708 289 T HA -0.188 4.162 4.350 0.000 0.000 0.266 289 T C 1.926 176.588 174.700 -0.063 0.000 1.037 289 T CA 1.662 63.753 62.100 -0.015 0.000 1.146 289 T CB -0.651 68.234 68.868 0.030 0.000 0.865 289 T HN 0.575 nan 8.240 nan 0.000 0.435 290 C N 1.357 120.509 119.300 -0.247 0.000 2.446 290 C HA -0.012 4.448 4.460 0.000 0.000 0.277 290 C C 2.774 177.615 174.990 -0.250 0.000 1.275 290 C CA 0.338 59.178 59.018 -0.296 0.000 1.727 290 C CB -0.984 26.115 27.740 -1.069 0.000 2.010 290 C HN 0.626 nan 8.230 nan 0.000 0.486 291 E N 0.945 120.965 120.200 -0.299 0.000 2.051 291 E HA -0.223 4.127 4.350 0.000 0.000 0.192 291 E C 2.250 178.903 176.600 0.089 0.000 0.991 291 E CA 1.536 57.959 56.400 0.038 0.000 0.799 291 E CB -0.294 29.504 29.700 0.164 0.000 0.748 291 E HN 0.799 nan 8.360 nan 0.000 0.449 292 E N 0.506 120.758 120.200 0.087 0.000 2.106 292 E HA -0.139 4.211 4.350 0.000 0.000 0.192 292 E C 1.845 178.429 176.600 -0.026 0.000 0.984 292 E CA 1.432 57.849 56.400 0.028 0.000 0.806 292 E CB -0.302 29.452 29.700 0.090 0.000 0.750 292 E HN 0.008 nan 8.360 nan 0.000 0.458 293 T N 1.250 115.775 114.554 -0.047 0.000 2.788 293 T HA -0.097 4.253 4.350 0.000 0.000 0.268 293 T C 1.834 176.503 174.700 -0.051 0.000 1.044 293 T CA 1.405 63.390 62.100 -0.192 0.000 1.139 293 T CB -0.098 68.452 68.868 -0.530 0.000 0.867 293 T HN 0.135 nan 8.240 nan 0.000 0.454 294 M N 0.887 120.627 119.600 0.233 0.000 2.144 294 M HA -0.022 4.459 4.480 0.000 0.000 0.260 294 M C 2.245 178.673 176.300 0.213 0.000 1.067 294 M CA 1.372 56.890 55.300 0.363 0.000 1.095 294 M CB -1.282 31.543 32.600 0.376 0.000 1.365 294 M HN 0.296 nan 8.290 nan 0.000 0.406 295 L N -0.711 120.584 121.223 0.121 0.000 2.083 295 L HA -0.175 4.165 4.340 0.000 0.000 0.209 295 L C 2.681 179.610 176.870 0.098 0.000 1.083 295 L CA 1.201 56.098 54.840 0.095 0.000 0.752 295 L CB -0.954 41.118 42.059 0.022 0.000 0.899 295 L HN 0.267 nan 8.230 nan 0.000 0.433 296 A N 0.160 122.998 122.820 0.030 0.000 1.898 296 A HA -0.135 4.185 4.320 0.000 0.000 0.216 296 A C 2.163 179.811 177.584 0.106 0.000 1.181 296 A CA 1.094 53.157 52.037 0.042 0.000 0.620 296 A CB -0.373 18.653 19.000 0.043 0.000 0.819 296 A HN 0.244 nan 8.150 nan 0.000 0.442 297 I N 0.097 120.687 120.570 0.034 0.000 2.226 297 I HA -0.204 3.966 4.170 0.000 0.000 0.245 297 I C 2.185 178.397 176.117 0.157 0.000 1.100 297 I CA 1.571 62.889 61.300 0.030 0.000 1.374 297 I CB -1.150 36.882 38.000 0.053 0.000 1.057 297 I HN 0.373 nan 8.210 nan 0.000 0.413 298 K N -0.277 120.267 120.400 0.241 0.000 2.097 298 K HA -0.210 4.110 4.320 0.000 0.000 0.205 298 K C 2.226 178.967 176.600 0.234 0.000 1.050 298 K CA 1.200 57.679 56.287 0.321 0.000 0.938 298 K CB -0.340 32.418 32.500 0.429 0.000 0.718 298 K HN 0.208 nan 8.250 nan 0.000 0.442 299 Y N 1.429 121.787 120.300 0.096 0.000 2.145 299 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 299 Y C 2.023 177.946 175.900 0.038 0.000 1.145 299 Y CA 1.203 59.334 58.100 0.052 0.000 1.148 299 Y CB -0.099 38.355 38.460 -0.011 0.000 0.981 299 Y HN -0.246 nan 8.280 nan 0.000 0.507 300 V N -0.681 119.335 119.914 0.170 0.000 2.358 300 V HA -0.307 3.813 4.120 0.000 0.000 0.246 300 V C 2.224 178.326 176.094 0.014 0.000 1.047 300 V CA 2.358 64.705 62.300 0.079 0.000 1.035 300 V CB -1.026 30.841 31.823 0.073 0.000 0.658 300 V HN 0.467 nan 8.190 nan 0.000 0.452 301 T N 0.239 114.767 114.554 -0.044 0.000 2.746 301 T HA -0.217 4.133 4.350 0.000 0.000 0.267 301 T C 1.843 176.342 174.700 -0.336 0.000 1.039 301 T CA 1.985 63.947 62.100 -0.229 0.000 1.142 301 T CB -0.443 68.164 68.868 -0.435 0.000 0.866 301 T HN 0.536 nan 8.240 nan 0.000 0.444 302 N N 0.165 118.720 118.700 -0.241 0.000 2.166 302 N HA -0.120 4.620 4.740 0.000 0.000 0.186 302 N C 1.608 177.097 175.510 -0.035 0.000 1.019 302 N CA 1.076 54.131 53.050 0.008 0.000 0.856 302 N CB -0.362 38.212 38.487 0.145 0.000 0.993 302 N HN 0.503 nan 8.380 nan 0.000 0.426 303 Y N 0.201 120.371 120.300 -0.217 0.000 2.145 303 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 303 Y C 2.066 177.901 175.900 -0.108 0.000 1.145 303 Y CA 1.507 59.507 58.100 -0.168 0.000 1.148 303 Y CB -0.366 37.933 38.460 -0.268 0.000 0.981 303 Y HN -0.058 nan 8.280 nan 0.000 0.507 304 V N 0.517 120.396 119.914 -0.058 0.000 2.407 304 V HA -0.326 3.794 4.120 0.000 0.000 0.248 304 V C 2.461 178.511 176.094 -0.075 0.000 1.055 304 V CA 1.885 64.091 62.300 -0.156 0.000 1.049 304 V CB -0.750 31.012 31.823 -0.101 0.000 0.662 304 V HN 0.479 nan 8.190 nan 0.000 0.455 305 L N 0.358 121.539 121.223 -0.070 0.000 2.079 305 L HA -0.125 4.215 4.340 0.000 0.000 0.210 305 L C 2.325 179.165 176.870 -0.051 0.000 1.081 305 L CA 1.761 56.581 54.840 -0.033 0.000 0.752 305 L CB -0.713 41.361 42.059 0.025 0.000 0.896 305 L HN 0.505 nan 8.230 nan 0.000 0.433 306 G N -2.772 105.969 108.800 -0.098 0.000 2.920 306 G HA2 -0.078 3.882 3.960 0.000 0.000 0.208 306 G HA3 -0.078 3.882 3.960 0.000 0.000 0.208 306 G C 0.658 175.300 174.900 -0.431 0.000 1.159 306 G CA -0.071 44.897 45.100 -0.219 0.000 0.784 306 G HN 0.460 nan 8.290 nan 0.000 0.535 307 H N 0.117 119.043 119.070 -0.241 0.000 2.471 307 H HA 0.343 4.899 4.556 0.000 0.000 0.234 307 H C -0.047 175.279 175.328 -0.004 0.000 1.388 307 H CA -0.367 55.593 56.048 -0.147 0.000 1.198 307 H CB 0.376 30.006 29.762 -0.221 0.000 1.714 307 H HN 0.119 nan 8.280 nan 0.000 0.536 308 L N 0.000 121.248 121.223 0.042 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.878 54.840 0.063 0.000 0.813 308 L CB 0.000 42.075 42.059 0.027 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502