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 1ry8_1_B DATA FIRST_RESID 5 DATA SEQUENCE QQCVKLNDGH FMPVLGFGTY APPEVPRSKA LEVTKLAIEA GFRHIDSAHL DATA SEQUENCE YNNEEQVGLA IRSKIADGSV KREDIFYTSK LWSTFHRPEL VRPALENSLK DATA SEQUENCE KAQLDYVDLY LIHSPMSLKP GEELSPTDEN GKVIFDIVDL CTTWEAMEKC DATA SEQUENCE KDAGLAKSIG VSNFNRRQLE MILNKPGLKY KPVCNQVECH PYFNRSKLLD DATA SEQUENCE FCKSKDIVLV AYSALGSQRD KRWVDPNSPV LLEDPVLCAL AKKHKRTPAL DATA SEQUENCE IALRYQLQRG VVVLAKSYNE QRIRQNVQVF EFQLTAEDMK AIDGLDRNLH DATA SEQUENCE YFNSDSFASH PNYPYSDEY 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.540 176.000 -0.766 0.000 1.003 5 Q CA 0.000 54.695 55.803 -1.847 0.000 1.022 5 Q CB 0.000 28.218 28.738 -0.866 0.000 1.108 6 Q N 1.532 121.091 119.800 -0.402 0.000 2.418 6 Q HA 0.831 5.173 4.340 0.003 0.000 0.276 6 Q C -0.670 175.337 176.000 0.012 0.000 1.081 6 Q CA -0.828 54.918 55.803 -0.095 0.000 0.864 6 Q CB 2.183 30.937 28.738 0.026 0.000 1.384 6 Q HN 0.716 nan 8.270 nan 0.000 0.467 7 C N 0.166 119.485 119.300 0.032 0.000 2.848 7 C HA 0.769 5.231 4.460 0.003 0.000 0.317 7 C C -0.447 174.634 174.990 0.151 0.000 1.260 7 C CA -0.641 58.433 59.018 0.094 0.000 1.656 7 C CB 2.133 29.943 27.740 0.116 0.000 2.174 7 C HN 0.642 nan 8.230 nan 0.000 0.479 8 V N 2.179 122.187 119.914 0.155 0.000 2.656 8 V HA 0.506 4.628 4.120 0.003 0.000 0.307 8 V C -0.391 175.748 176.094 0.074 0.000 1.051 8 V CA -0.486 61.882 62.300 0.113 0.000 0.893 8 V CB 1.619 33.460 31.823 0.030 0.000 0.999 8 V HN 0.879 nan 8.190 nan 0.000 0.426 9 K N 6.107 126.496 120.400 -0.018 0.000 2.339 9 K HA 0.445 4.767 4.320 0.003 0.000 0.286 9 K C -0.681 175.778 176.600 -0.235 0.000 1.050 9 K CA -0.353 55.705 56.287 -0.381 0.000 0.956 9 K CB 0.514 32.790 32.500 -0.373 0.000 0.990 9 K HN 0.705 nan 8.250 nan 0.000 0.475 10 L N 3.318 124.394 121.223 -0.245 0.000 2.439 10 L HA 0.150 4.492 4.340 0.003 0.000 0.259 10 L C 1.415 178.213 176.870 -0.121 0.000 1.129 10 L CA -0.764 54.007 54.840 -0.114 0.000 0.803 10 L CB 0.701 42.746 42.059 -0.025 0.000 1.161 10 L HN 0.777 nan 8.230 nan 0.000 0.462 11 N N -1.212 117.450 118.700 -0.063 0.000 2.635 11 N HA -0.182 4.560 4.740 0.003 0.000 0.191 11 N C 0.686 176.172 175.510 -0.041 0.000 1.155 11 N CA 0.775 53.795 53.050 -0.051 0.000 0.927 11 N CB -0.287 38.186 38.487 -0.022 0.000 0.976 11 N HN 0.539 nan 8.380 nan 0.000 0.448 12 D N -0.947 119.421 120.400 -0.052 0.000 2.271 12 D HA 0.141 4.783 4.640 0.003 0.000 0.206 12 D C 1.461 177.629 176.300 -0.219 0.000 0.967 12 D CA 1.331 55.292 54.000 -0.066 0.000 0.867 12 D CB -0.056 40.768 40.800 0.039 0.000 0.960 12 D HN 0.415 nan 8.370 nan 0.000 0.509 13 G N -0.722 107.915 108.800 -0.272 0.000 2.213 13 G HA2 -0.202 3.760 3.960 0.003 0.000 0.226 13 G HA3 -0.202 3.760 3.960 0.003 0.000 0.226 13 G C 0.389 174.993 174.900 -0.493 0.000 0.992 13 G CA -0.076 44.801 45.100 -0.371 0.000 0.632 13 G HN 0.348 nan 8.290 nan 0.000 0.511 14 H N -0.531 118.405 119.070 -0.223 0.000 2.546 14 H HA 0.633 5.191 4.556 0.003 0.000 0.365 14 H C -0.265 174.899 175.328 -0.274 0.000 1.220 14 H CA -0.068 55.915 56.048 -0.109 0.000 1.386 14 H CB 0.569 30.352 29.762 0.036 0.000 1.510 14 H HN 0.116 nan 8.280 nan 0.000 0.591 15 F N 0.910 121.000 119.950 0.234 0.000 2.469 15 F HA 0.298 4.826 4.527 0.003 0.000 0.332 15 F C 0.547 176.368 175.800 0.035 0.000 1.103 15 F CA -0.625 57.439 58.000 0.106 0.000 0.979 15 F CB 1.441 40.484 39.000 0.073 0.000 1.137 15 F HN 0.193 nan 8.300 nan 0.000 0.463 16 M N 5.930 125.527 119.600 -0.005 0.000 2.181 16 M HA 0.520 5.002 4.480 0.003 0.000 0.323 16 M C -2.854 173.307 176.300 -0.231 0.000 1.004 16 M CA -1.989 53.002 55.300 -0.516 0.000 0.941 16 M CB 1.931 34.161 32.600 -0.616 0.000 1.579 16 M HN 0.175 nan 8.290 nan 0.000 0.427 17 P HA -0.027 nan 4.420 nan 0.000 0.267 17 P C 0.865 178.259 177.300 0.156 0.000 1.205 17 P CA -0.267 62.866 63.100 0.054 0.000 0.765 17 P CB 0.518 32.303 31.700 0.143 0.000 0.828 18 V N 2.486 122.493 119.914 0.154 0.000 2.913 18 V HA -0.029 4.092 4.120 0.003 0.000 0.260 18 V C 0.705 176.876 176.094 0.128 0.000 1.098 18 V CA 1.183 63.566 62.300 0.138 0.000 1.121 18 V CB -0.676 31.228 31.823 0.134 0.000 0.714 18 V HN 0.395 nan 8.190 nan 0.000 0.487 19 L N 1.617 122.966 121.223 0.210 0.000 2.325 19 L HA 0.848 5.190 4.340 0.003 0.000 0.281 19 L C 0.150 177.134 176.870 0.191 0.000 1.004 19 L CA 0.095 55.024 54.840 0.148 0.000 0.823 19 L CB 1.158 43.312 42.059 0.159 0.000 1.236 19 L HN 0.339 nan 8.230 nan 0.000 0.415 20 G N 3.053 111.891 108.800 0.063 0.000 2.498 20 G HA2 0.455 4.416 3.960 0.003 0.000 0.312 20 G HA3 0.455 4.416 3.960 0.003 0.000 0.312 20 G C -1.825 173.263 174.900 0.313 0.000 1.230 20 G CA -0.469 44.606 45.100 -0.040 0.000 0.968 20 G HN 0.437 nan 8.290 nan 0.000 0.481 21 F N 1.781 121.789 119.950 0.097 0.000 2.404 21 F HA 0.633 5.161 4.527 0.003 0.000 0.354 21 F C 0.607 176.385 175.800 -0.037 0.000 1.122 21 F CA -1.146 56.737 58.000 -0.195 0.000 1.080 21 F CB 1.376 40.084 39.000 -0.486 0.000 1.131 21 F HN 0.526 nan 8.300 nan 0.000 0.471 22 G N 3.014 111.452 108.800 -0.603 0.000 2.339 22 G HA2 0.364 4.326 3.960 0.003 0.000 0.287 22 G HA3 0.364 4.326 3.960 0.003 0.000 0.287 22 G C 0.516 175.003 174.900 -0.688 0.000 1.163 22 G CA 0.018 44.857 45.100 -0.435 0.000 0.872 22 G HN 0.839 nan 8.290 nan 0.000 0.464 23 T N -0.228 114.159 114.554 -0.277 0.000 3.069 23 T HA 0.112 4.464 4.350 0.003 0.000 0.252 23 T C 0.486 175.151 174.700 -0.058 0.000 1.053 23 T CA -0.328 61.720 62.100 -0.087 0.000 0.964 23 T CB -0.262 68.698 68.868 0.155 0.000 1.005 23 T HN 0.371 nan 8.240 nan 0.000 0.532 24 Y N 2.563 122.603 120.300 -0.433 0.000 2.442 24 Y HA 0.481 5.033 4.550 0.003 0.000 0.330 24 Y C -0.014 175.589 175.900 -0.495 0.000 1.129 24 Y CA -0.750 56.969 58.100 -0.634 0.000 1.365 24 Y CB 0.202 38.050 38.460 -1.020 0.000 1.233 24 Y HN 0.383 nan 8.280 nan 0.000 0.529 25 A N 8.425 130.388 122.820 -1.428 0.000 2.422 25 A HA 0.629 4.951 4.320 0.003 0.000 0.302 25 A C -2.820 174.099 177.584 -1.109 0.000 1.041 25 A CA -1.916 49.456 52.037 -1.108 0.000 0.708 25 A CB 1.122 19.505 19.000 -1.028 0.000 1.257 25 A HN 0.572 nan 8.150 nan 0.000 0.414 26 P HA 0.158 nan 4.420 nan 0.000 0.270 26 P C -2.075 175.115 177.300 -0.183 0.000 1.227 26 P CA -0.824 62.159 63.100 -0.195 0.000 0.788 26 P CB 0.020 31.718 31.700 -0.003 0.000 0.926 27 P HA -0.166 nan 4.420 nan 0.000 0.217 27 P C 0.999 178.280 177.300 -0.032 0.000 1.148 27 P CA 1.555 64.636 63.100 -0.032 0.000 0.828 27 P CB -0.138 31.580 31.700 0.029 0.000 0.783 28 E N -1.133 119.051 120.200 -0.026 0.000 2.409 28 E HA -0.029 4.323 4.350 0.003 0.000 0.198 28 E C 0.340 176.921 176.600 -0.032 0.000 1.024 28 E CA 0.334 56.722 56.400 -0.020 0.000 0.861 28 E CB -0.535 29.158 29.700 -0.012 0.000 0.788 28 E HN 0.094 nan 8.360 nan 0.000 0.521 29 V N 2.818 122.694 119.914 -0.064 0.000 2.432 29 V HA 0.164 4.286 4.120 0.003 0.000 0.275 29 V C -2.164 173.920 176.094 -0.017 0.000 1.043 29 V CA -2.091 60.178 62.300 -0.051 0.000 0.925 29 V CB 1.102 32.851 31.823 -0.123 0.000 0.985 29 V HN 0.016 nan 8.190 nan 0.000 0.466 30 P HA 0.130 nan 4.420 nan 0.000 0.264 30 P C 0.465 177.786 177.300 0.036 0.000 1.193 30 P CA -0.095 63.017 63.100 0.021 0.000 0.763 30 P CB 0.520 32.235 31.700 0.025 0.000 0.810 31 R N 1.992 122.507 120.500 0.025 0.000 2.193 31 R HA -0.124 4.218 4.340 0.003 0.000 0.229 31 R C 2.098 178.422 176.300 0.040 0.000 1.110 31 R CA 1.757 57.878 56.100 0.034 0.000 0.988 31 R CB -0.730 29.582 30.300 0.021 0.000 0.871 31 R HN 0.599 nan 8.270 nan 0.000 0.458 32 S N -0.060 115.658 115.700 0.029 0.000 2.419 32 S HA -0.097 4.375 4.470 0.003 0.000 0.233 32 S C 1.590 176.199 174.600 0.015 0.000 1.016 32 S CA 0.615 58.825 58.200 0.017 0.000 0.974 32 S CB -0.065 63.142 63.200 0.011 0.000 0.786 32 S HN 0.052 nan 8.310 nan 0.000 0.492 33 K N 2.275 122.702 120.400 0.046 0.000 2.063 33 K HA 0.153 4.475 4.320 0.003 0.000 0.208 33 K C 2.457 179.009 176.600 -0.080 0.000 1.048 33 K CA 1.436 57.746 56.287 0.038 0.000 0.928 33 K CB -1.377 31.240 32.500 0.195 0.000 0.713 33 K HN 0.517 nan 8.250 nan 0.000 0.442 34 A N 1.301 124.132 122.820 0.018 0.000 1.940 34 A HA -0.165 4.157 4.320 0.003 0.000 0.219 34 A C 2.194 179.743 177.584 -0.059 0.000 1.176 34 A CA 1.523 53.541 52.037 -0.032 0.000 0.631 34 A CB -0.526 18.543 19.000 0.115 0.000 0.814 34 A HN 0.265 nan 8.150 nan 0.000 0.446 35 L N -0.016 121.186 121.223 -0.035 0.000 2.027 35 L HA -0.102 4.240 4.340 0.003 0.000 0.206 35 L C 2.226 179.052 176.870 -0.073 0.000 1.074 35 L CA 2.713 57.529 54.840 -0.040 0.000 0.745 35 L CB -0.691 41.352 42.059 -0.027 0.000 0.898 35 L HN 0.579 nan 8.230 nan 0.000 0.433 36 E N -0.304 119.845 120.200 -0.085 0.000 2.031 36 E HA -0.216 4.136 4.350 0.003 0.000 0.193 36 E C 2.105 178.615 176.600 -0.149 0.000 0.994 36 E CA 2.433 58.775 56.400 -0.097 0.000 0.800 36 E CB -0.212 29.442 29.700 -0.076 0.000 0.752 36 E HN 0.510 nan 8.360 nan 0.000 0.447 37 V N -1.023 118.752 119.914 -0.233 0.000 2.515 37 V HA -0.129 3.993 4.120 0.003 0.000 0.250 37 V C 2.183 178.077 176.094 -0.333 0.000 1.058 37 V CA 2.018 64.142 62.300 -0.292 0.000 1.064 37 V CB -0.960 30.574 31.823 -0.481 0.000 0.675 37 V HN 0.144 nan 8.190 nan 0.000 0.461 38 T N 0.113 114.541 114.554 -0.210 0.000 2.821 38 T HA -0.097 4.255 4.350 0.003 0.000 0.267 38 T C 1.896 176.458 174.700 -0.231 0.000 1.046 38 T CA 1.906 63.883 62.100 -0.205 0.000 1.139 38 T CB -0.266 68.610 68.868 0.014 0.000 0.871 38 T HN 0.550 nan 8.240 nan 0.000 0.454 39 K N 0.716 121.023 120.400 -0.155 0.000 2.057 39 K HA 0.068 4.390 4.320 0.003 0.000 0.206 39 K C 2.244 178.763 176.600 -0.135 0.000 1.050 39 K CA 0.892 57.110 56.287 -0.115 0.000 0.935 39 K CB -0.323 32.128 32.500 -0.082 0.000 0.715 39 K HN 0.296 nan 8.250 nan 0.000 0.439 40 L N 0.479 121.600 121.223 -0.172 0.000 2.046 40 L HA -0.202 4.140 4.340 0.003 0.000 0.208 40 L C 2.587 179.347 176.870 -0.185 0.000 1.077 40 L CA 1.119 55.868 54.840 -0.151 0.000 0.747 40 L CB -0.580 41.390 42.059 -0.148 0.000 0.896 40 L HN 0.214 nan 8.230 nan 0.000 0.432 41 A N 0.366 122.941 122.820 -0.407 0.000 1.877 41 A HA -0.187 4.135 4.320 0.003 0.000 0.216 41 A C 2.183 179.727 177.584 -0.067 0.000 1.186 41 A CA 1.552 53.286 52.037 -0.505 0.000 0.620 41 A CB -0.643 17.403 19.000 -1.590 0.000 0.822 41 A HN 0.354 nan 8.150 nan 0.000 0.443 42 I N -0.703 119.809 120.570 -0.098 0.000 2.286 42 I HA -0.247 3.925 4.170 0.003 0.000 0.248 42 I C 2.471 178.603 176.117 0.026 0.000 1.115 42 I CA 1.566 62.878 61.300 0.020 0.000 1.392 42 I CB -0.431 37.567 38.000 -0.003 0.000 1.065 42 I HN 0.414 nan 8.210 nan 0.000 0.418 43 E N 0.854 121.048 120.200 -0.009 0.000 2.110 43 E HA -0.204 4.148 4.350 0.003 0.000 0.193 43 E C 2.270 178.882 176.600 0.021 0.000 0.988 43 E CA 1.321 57.719 56.400 -0.002 0.000 0.804 43 E CB -0.124 29.564 29.700 -0.020 0.000 0.745 43 E HN 0.513 nan 8.360 nan 0.000 0.458 44 A N -0.505 122.345 122.820 0.050 0.000 2.014 44 A HA 0.132 4.454 4.320 0.003 0.000 0.218 44 A C 1.836 179.450 177.584 0.051 0.000 1.163 44 A CA 1.373 53.454 52.037 0.072 0.000 0.652 44 A CB 0.029 19.112 19.000 0.138 0.000 0.808 44 A HN 0.392 nan 8.150 nan 0.000 0.449 45 G N -2.969 105.872 108.800 0.069 0.000 2.370 45 G HA2 -0.058 3.903 3.960 0.003 0.000 0.174 45 G HA3 -0.058 3.903 3.960 0.003 0.000 0.174 45 G C -0.034 174.878 174.900 0.020 0.000 1.002 45 G CA -0.378 44.725 45.100 0.005 0.000 0.730 45 G HN 0.198 nan 8.290 nan 0.000 0.497 46 F N 1.546 121.517 119.950 0.036 0.000 2.538 46 F HA 0.540 5.069 4.527 0.003 0.000 0.371 46 F C 1.671 177.533 175.800 0.102 0.000 1.087 46 F CA 0.100 58.155 58.000 0.090 0.000 1.250 46 F CB 0.922 39.954 39.000 0.053 0.000 1.110 46 F HN -0.127 nan 8.300 nan 0.000 0.570 47 R N 1.023 121.724 120.500 0.335 0.000 2.531 47 R HA 0.072 4.414 4.340 0.003 0.000 0.316 47 R C -0.568 175.965 176.300 0.387 0.000 0.955 47 R CA -0.131 56.134 56.100 0.276 0.000 1.120 47 R CB -0.174 30.230 30.300 0.173 0.000 1.361 47 R HN 0.693 nan 8.270 nan 0.000 0.534 48 H N 0.800 120.078 119.070 0.347 0.000 2.587 48 H HA 0.410 4.968 4.556 0.003 0.000 0.325 48 H C -0.768 174.804 175.328 0.408 0.000 1.012 48 H CA -0.571 55.703 56.048 0.377 0.000 1.213 48 H CB 0.866 30.778 29.762 0.250 0.000 1.431 48 H HN -0.185 nan 8.280 nan 0.000 0.492 49 I N 4.629 125.612 120.570 0.690 0.000 2.406 49 I HA 0.120 4.292 4.170 0.003 0.000 0.290 49 I C -0.434 175.951 176.117 0.448 0.000 0.999 49 I CA -0.576 61.052 61.300 0.547 0.000 1.124 49 I CB 1.410 39.715 38.000 0.508 0.000 1.289 49 I HN 0.748 nan 8.210 nan 0.000 0.441 50 D N 4.108 124.701 120.400 0.321 0.000 2.329 50 D HA 0.466 5.108 4.640 0.003 0.000 0.232 50 D C -0.363 176.059 176.300 0.204 0.000 1.088 50 D CA 0.159 54.281 54.000 0.203 0.000 0.835 50 D CB 1.209 42.111 40.800 0.170 0.000 1.078 50 D HN 0.529 nan 8.370 nan 0.000 0.495 51 S N 2.336 118.071 115.700 0.058 0.000 2.841 51 S HA 0.979 5.451 4.470 0.003 0.000 0.318 51 S C -1.589 172.817 174.600 -0.323 0.000 1.127 51 S CA -0.182 58.085 58.200 0.113 0.000 0.883 51 S CB 1.239 64.567 63.200 0.213 0.000 1.271 51 S HN 0.740 nan 8.310 nan 0.000 0.567 52 A N -0.135 122.374 122.820 -0.518 0.000 2.581 52 A HA 0.410 4.732 4.320 0.003 0.000 0.294 52 A C 0.204 177.608 177.584 -0.299 0.000 1.035 52 A CA -0.129 51.551 52.037 -0.596 0.000 0.684 52 A CB -0.228 18.066 19.000 -1.177 0.000 1.282 52 A HN 1.011 nan 8.150 nan 0.000 0.417 53 H N 0.961 119.950 119.070 -0.136 0.000 2.352 53 H HA -0.169 4.389 4.556 0.003 0.000 0.299 53 H C 1.626 176.899 175.328 -0.093 0.000 1.097 53 H CA 2.554 58.574 56.048 -0.048 0.000 1.311 53 H CB 0.203 29.976 29.762 0.018 0.000 1.377 53 H HN 0.617 nan 8.280 nan 0.000 0.504 54 L N 0.807 121.857 121.223 -0.287 0.000 2.191 54 L HA -0.193 4.149 4.340 0.003 0.000 0.212 54 L C 1.899 178.746 176.870 -0.037 0.000 1.103 54 L CA 1.319 55.891 54.840 -0.448 0.000 0.769 54 L CB -0.704 40.928 42.059 -0.713 0.000 0.908 54 L HN 0.323 nan 8.230 nan 0.000 0.438 55 Y N -0.679 119.599 120.300 -0.036 0.000 2.509 55 Y HA -0.115 4.436 4.550 0.003 0.000 0.293 55 Y C 1.258 177.143 175.900 -0.025 0.000 1.133 55 Y CA 0.213 58.367 58.100 0.091 0.000 1.283 55 Y CB -0.330 38.222 38.460 0.153 0.000 1.001 55 Y HN 0.387 nan 8.280 nan 0.000 0.555 56 N N 1.829 120.560 118.700 0.052 0.000 2.725 56 N HA -0.223 4.519 4.740 0.003 0.000 0.251 56 N C -0.409 175.128 175.510 0.045 0.000 1.031 56 N CA 0.591 53.638 53.050 -0.005 0.000 0.720 56 N CB -0.867 37.605 38.487 -0.025 0.000 0.930 56 N HN 0.625 nan 8.380 nan 0.000 0.543 57 N N -1.371 117.385 118.700 0.094 0.000 2.039 57 N HA 0.054 4.796 4.740 0.003 0.000 0.228 57 N C 0.426 176.007 175.510 0.118 0.000 1.369 57 N CA -0.069 53.044 53.050 0.105 0.000 0.806 57 N CB -0.068 38.503 38.487 0.139 0.000 1.190 57 N HN 0.328 nan 8.380 nan 0.000 0.506 58 E N 0.997 121.266 120.200 0.115 0.000 2.160 58 E HA -0.122 4.229 4.350 0.003 0.000 0.195 58 E C 0.990 177.619 176.600 0.049 0.000 0.991 58 E CA 1.075 57.549 56.400 0.123 0.000 0.810 58 E CB 0.113 29.893 29.700 0.133 0.000 0.742 58 E HN 0.471 nan 8.360 nan 0.000 0.466 59 E N 0.605 120.824 120.200 0.033 0.000 2.031 59 E HA -0.220 4.132 4.350 0.003 0.000 0.193 59 E C 2.151 178.747 176.600 -0.007 0.000 0.994 59 E CA 1.137 57.539 56.400 0.003 0.000 0.800 59 E CB 0.011 29.716 29.700 0.008 0.000 0.752 59 E HN 0.182 nan 8.360 nan 0.000 0.447 60 Q N 0.181 119.990 119.800 0.014 0.000 2.079 60 Q HA -0.101 4.240 4.340 0.003 0.000 0.200 60 Q C 2.265 178.268 176.000 0.005 0.000 0.974 60 Q CA 0.912 56.721 55.803 0.010 0.000 0.840 60 Q CB -0.281 28.473 28.738 0.027 0.000 0.898 60 Q HN 0.090 nan 8.270 nan 0.000 0.430 61 V N 0.075 120.013 119.914 0.038 0.000 2.343 61 V HA -0.204 3.918 4.120 0.003 0.000 0.247 61 V C 2.097 178.146 176.094 -0.075 0.000 1.051 61 V CA 1.959 64.288 62.300 0.047 0.000 1.036 61 V CB -1.235 30.695 31.823 0.178 0.000 0.654 61 V HN 0.546 nan 8.190 nan 0.000 0.451 62 G N -0.560 108.157 108.800 -0.137 0.000 2.422 62 G HA2 -0.193 3.769 3.960 0.003 0.000 0.218 62 G HA3 -0.193 3.769 3.960 0.003 0.000 0.218 62 G C 1.619 176.427 174.900 -0.153 0.000 1.146 62 G CA 0.752 45.710 45.100 -0.237 0.000 0.769 62 G HN 0.449 nan 8.290 nan 0.000 0.547 63 L N 0.541 121.709 121.223 -0.093 0.000 2.046 63 L HA -0.053 4.289 4.340 0.003 0.000 0.208 63 L C 3.409 180.239 176.870 -0.067 0.000 1.077 63 L CA 0.989 55.787 54.840 -0.070 0.000 0.747 63 L CB -0.318 41.713 42.059 -0.046 0.000 0.896 63 L HN 0.317 nan 8.230 nan 0.000 0.432 64 A N 0.157 122.940 122.820 -0.061 0.000 1.902 64 A HA -0.205 4.117 4.320 0.003 0.000 0.217 64 A C 2.171 179.718 177.584 -0.062 0.000 1.181 64 A CA 1.614 53.618 52.037 -0.055 0.000 0.623 64 A CB -0.644 18.330 19.000 -0.043 0.000 0.818 64 A HN 0.372 nan 8.150 nan 0.000 0.443 65 I N -1.016 119.503 120.570 -0.084 0.000 2.252 65 I HA -0.228 3.944 4.170 0.003 0.000 0.245 65 I C 2.732 178.796 176.117 -0.088 0.000 1.102 65 I CA 0.991 62.236 61.300 -0.091 0.000 1.385 65 I CB -0.278 37.625 38.000 -0.161 0.000 1.064 65 I HN 0.246 nan 8.210 nan 0.000 0.414 66 R N 0.704 121.144 120.500 -0.100 0.000 2.081 66 R HA -0.132 4.210 4.340 0.003 0.000 0.235 66 R C 2.526 178.791 176.300 -0.058 0.000 1.131 66 R CA 1.876 57.926 56.100 -0.083 0.000 0.960 66 R CB -0.715 29.535 30.300 -0.084 0.000 0.856 66 R HN 0.480 nan 8.270 nan 0.000 0.436 67 S N 1.020 116.688 115.700 -0.053 0.000 2.383 67 S HA -0.066 4.406 4.470 0.003 0.000 0.227 67 S C 1.695 176.274 174.600 -0.036 0.000 1.026 67 S CA 0.770 58.945 58.200 -0.042 0.000 0.981 67 S CB -0.046 63.130 63.200 -0.040 0.000 0.818 67 S HN 0.073 nan 8.310 nan 0.000 0.472 68 K N 1.405 121.783 120.400 -0.037 0.000 2.217 68 K HA 0.278 4.600 4.320 0.003 0.000 0.202 68 K C 1.869 178.455 176.600 -0.024 0.000 1.051 68 K CA 0.629 56.899 56.287 -0.028 0.000 0.952 68 K CB -0.639 31.847 32.500 -0.024 0.000 0.736 68 K HN 0.498 nan 8.250 nan 0.000 0.453 69 I N 0.340 120.892 120.570 -0.030 0.000 2.400 69 I HA -0.136 4.036 4.170 0.003 0.000 0.248 69 I C 2.223 178.325 176.117 -0.024 0.000 1.109 69 I CA 0.739 62.023 61.300 -0.026 0.000 1.425 69 I CB -0.254 37.725 38.000 -0.036 0.000 1.094 69 I HN -0.014 nan 8.210 nan 0.000 0.425 70 A N 1.398 124.201 122.820 -0.028 0.000 1.902 70 A HA -0.259 4.063 4.320 0.003 0.000 0.217 70 A C 1.801 179.373 177.584 -0.020 0.000 1.181 70 A CA 2.205 54.227 52.037 -0.025 0.000 0.623 70 A CB -0.724 18.260 19.000 -0.028 0.000 0.818 70 A HN 0.587 nan 8.150 nan 0.000 0.443 71 D N -1.910 118.477 120.400 -0.020 0.000 2.363 71 D HA 0.253 4.895 4.640 0.003 0.000 0.226 71 D C 1.156 177.448 176.300 -0.014 0.000 1.020 71 D CA 1.021 55.011 54.000 -0.017 0.000 0.892 71 D CB -0.659 40.130 40.800 -0.018 0.000 0.900 71 D HN 0.851 nan 8.370 nan 0.000 0.531 72 G N -0.591 108.200 108.800 -0.014 0.000 2.179 72 G HA2 -0.364 3.598 3.960 0.003 0.000 0.260 72 G HA3 -0.364 3.598 3.960 0.003 0.000 0.260 72 G C 1.323 176.217 174.900 -0.009 0.000 0.977 72 G CA 0.530 45.623 45.100 -0.011 0.000 0.641 72 G HN 0.348 nan 8.290 nan 0.000 0.533 73 S N -1.200 114.494 115.700 -0.010 0.000 2.368 73 S HA 0.257 4.729 4.470 0.003 0.000 0.224 73 S C 1.262 175.860 174.600 -0.004 0.000 1.029 73 S CA 1.680 59.875 58.200 -0.008 0.000 0.988 73 S CB -0.072 63.123 63.200 -0.009 0.000 0.838 73 S HN 1.757 nan 8.310 nan 0.000 0.462 74 V N -1.778 118.134 119.914 -0.003 0.000 3.181 74 V HA 0.656 4.778 4.120 0.003 0.000 0.308 74 V C -1.286 174.810 176.094 0.003 0.000 1.214 74 V CA -1.338 60.964 62.300 0.004 0.000 1.053 74 V CB 2.033 33.864 31.823 0.014 0.000 1.069 74 V HN -0.044 nan 8.190 nan 0.000 0.441 75 K N 0.038 120.444 120.400 0.011 0.000 2.166 75 K HA 0.562 4.884 4.320 0.003 0.000 0.245 75 K C 0.668 177.280 176.600 0.020 0.000 0.967 75 K CA -0.954 55.341 56.287 0.013 0.000 0.863 75 K CB 1.892 34.403 32.500 0.019 0.000 1.107 75 K HN 0.743 nan 8.250 nan 0.000 0.436 76 R N 1.967 122.477 120.500 0.016 0.000 2.105 76 R HA -0.170 4.172 4.340 0.003 0.000 0.239 76 R C 1.467 177.809 176.300 0.069 0.000 1.135 76 R CA 2.067 58.172 56.100 0.009 0.000 0.967 76 R CB -0.192 30.107 30.300 -0.002 0.000 0.861 76 R HN 0.741 nan 8.270 nan 0.000 0.442 77 E N -0.311 119.948 120.200 0.098 0.000 2.409 77 E HA -0.162 4.190 4.350 0.003 0.000 0.198 77 E C 0.329 176.996 176.600 0.111 0.000 1.024 77 E CA 1.116 57.591 56.400 0.125 0.000 0.861 77 E CB -0.136 29.621 29.700 0.095 0.000 0.788 77 E HN 0.425 nan 8.360 nan 0.000 0.521 78 D N 0.552 121.002 120.400 0.084 0.000 2.348 78 D HA 0.094 4.736 4.640 0.003 0.000 0.211 78 D C 0.496 176.867 176.300 0.118 0.000 0.998 78 D CA 0.251 54.300 54.000 0.082 0.000 0.873 78 D CB 0.496 41.326 40.800 0.050 0.000 0.925 78 D HN 0.164 nan 8.370 nan 0.000 0.524 79 I N 0.799 121.442 120.570 0.121 0.000 2.392 79 I HA 0.220 4.392 4.170 0.003 0.000 0.295 79 I C -0.441 175.798 176.117 0.202 0.000 0.985 79 I CA -0.828 60.565 61.300 0.156 0.000 1.221 79 I CB 1.116 39.171 38.000 0.092 0.000 1.366 79 I HN -0.222 nan 8.210 nan 0.000 0.467 80 F N 7.903 127.916 119.950 0.104 0.000 2.325 80 F HA 0.342 4.871 4.527 0.003 0.000 0.369 80 F C -0.800 175.055 175.800 0.090 0.000 1.095 80 F CA -0.660 57.366 58.000 0.043 0.000 1.082 80 F CB 0.597 39.545 39.000 -0.087 0.000 1.289 80 F HN 0.364 nan 8.300 nan 0.000 0.462 81 Y N 5.395 125.563 120.300 -0.221 0.000 2.341 81 Y HA 0.513 5.065 4.550 0.003 0.000 0.337 81 Y C -0.311 175.487 175.900 -0.170 0.000 1.014 81 Y CA -0.489 57.553 58.100 -0.097 0.000 1.111 81 Y CB 1.299 39.690 38.460 -0.116 0.000 1.194 81 Y HN 0.598 nan 8.280 nan 0.000 0.462 82 T N 3.057 117.222 114.554 -0.648 0.000 2.863 82 T HA 0.640 4.991 4.350 0.003 0.000 0.285 82 T C -0.983 173.311 174.700 -0.675 0.000 1.009 82 T CA -0.523 61.275 62.100 -0.504 0.000 0.989 82 T CB 1.584 70.412 68.868 -0.068 0.000 1.004 82 T HN 0.633 nan 8.240 nan 0.000 0.455 83 S N 1.868 117.354 115.700 -0.357 0.000 2.709 83 S HA 0.805 5.277 4.470 0.003 0.000 0.302 83 S C -1.444 173.124 174.600 -0.053 0.000 1.127 83 S CA -0.851 57.245 58.200 -0.172 0.000 0.905 83 S CB 1.110 64.332 63.200 0.036 0.000 1.151 83 S HN 0.853 nan 8.310 nan 0.000 0.510 84 K N 1.084 121.423 120.400 -0.102 0.000 2.469 84 K HA 0.448 4.770 4.320 0.003 0.000 0.254 84 K C -1.602 174.904 176.600 -0.157 0.000 0.939 84 K CA -0.794 55.323 56.287 -0.283 0.000 0.812 84 K CB 1.942 34.205 32.500 -0.394 0.000 1.301 84 K HN 0.460 nan 8.250 nan 0.000 0.433 85 L N 3.078 124.052 121.223 -0.414 0.000 2.315 85 L HA 0.239 4.580 4.340 0.003 0.000 0.283 85 L C -0.286 176.757 176.870 0.288 0.000 1.089 85 L CA -0.063 54.723 54.840 -0.091 0.000 0.833 85 L CB 0.273 42.205 42.059 -0.213 0.000 1.170 85 L HN 0.646 nan 8.230 nan 0.000 0.442 86 W N 4.635 126.054 121.300 0.198 0.000 2.126 86 W HA 0.030 4.691 4.660 0.003 0.000 0.346 86 W C 0.768 177.402 176.519 0.190 0.000 1.279 86 W CA -0.407 57.104 57.345 0.277 0.000 1.259 86 W CB 1.067 30.802 29.460 0.458 0.000 1.133 86 W HN 0.715 nan 8.180 nan 0.000 0.592 87 S N 1.257 116.218 115.700 -1.233 0.000 2.537 87 S HA -0.181 4.291 4.470 0.003 0.000 0.240 87 S C 1.477 175.475 174.600 -1.003 0.000 0.981 87 S CA 1.689 59.052 58.200 -1.394 0.000 0.948 87 S CB -0.329 62.003 63.200 -1.447 0.000 0.759 87 S HN 0.634 nan 8.310 nan 0.000 0.531 88 T N -1.583 112.570 114.554 -0.668 0.000 3.107 88 T HA 0.243 4.595 4.350 0.003 0.000 0.249 88 T C 0.518 174.840 174.700 -0.630 0.000 1.096 88 T CA 0.015 61.801 62.100 -0.523 0.000 1.012 88 T CB -0.412 68.197 68.868 -0.432 0.000 0.977 88 T HN 0.356 nan 8.240 nan 0.000 0.527 89 F N 0.212 120.095 119.950 -0.112 0.000 2.791 89 F HA 0.459 4.987 4.527 0.002 0.000 0.308 89 F C 1.622 177.492 175.800 0.116 0.000 1.138 89 F CA -1.064 56.949 58.000 0.020 0.000 1.294 89 F CB -0.287 38.743 39.000 0.051 0.000 0.975 89 F HN 0.262 nan 8.300 nan 0.000 0.512 90 H N -0.142 118.981 119.070 0.088 0.000 2.423 90 H HA 0.072 4.630 4.556 0.003 0.000 0.297 90 H C 0.888 176.265 175.328 0.081 0.000 1.075 90 H CA 0.117 56.210 56.048 0.075 0.000 1.342 90 H CB 0.242 30.020 29.762 0.026 0.000 1.395 90 H HN 0.016 nan 8.280 nan 0.000 0.530 91 R N 2.434 123.046 120.500 0.188 0.000 2.486 91 R HA -0.067 4.275 4.340 0.003 0.000 0.303 91 R C -1.710 174.667 176.300 0.129 0.000 0.958 91 R CA -0.985 55.191 56.100 0.126 0.000 1.077 91 R CB 0.067 30.417 30.300 0.084 0.000 0.921 91 R HN 0.310 nan 8.270 nan 0.000 0.406 92 P HA -0.292 nan 4.420 nan 0.000 0.220 92 P C 0.970 178.320 177.300 0.083 0.000 1.155 92 P CA 1.596 64.749 63.100 0.088 0.000 0.880 92 P CB 0.077 31.818 31.700 0.067 0.000 0.790 93 E N 0.095 120.343 120.200 0.080 0.000 2.347 93 E HA -0.092 4.259 4.350 0.003 0.000 0.196 93 E C 1.834 178.492 176.600 0.097 0.000 1.008 93 E CA 0.731 57.175 56.400 0.073 0.000 0.852 93 E CB -0.877 28.860 29.700 0.061 0.000 0.783 93 E HN 0.332 nan 8.360 nan 0.000 0.505 94 L N 0.714 122.019 121.223 0.138 0.000 2.529 94 L HA 0.066 4.408 4.340 0.003 0.000 0.223 94 L C 2.268 179.264 176.870 0.210 0.000 1.113 94 L CA -0.097 54.869 54.840 0.210 0.000 0.861 94 L CB 0.114 42.345 42.059 0.287 0.000 1.012 94 L HN -0.062 nan 8.230 nan 0.000 0.461 95 V N 0.409 120.421 119.914 0.163 0.000 2.223 95 V HA -0.299 3.822 4.120 0.003 0.000 0.244 95 V C 2.650 178.801 176.094 0.095 0.000 1.045 95 V CA 2.066 64.458 62.300 0.154 0.000 1.000 95 V CB -0.557 31.344 31.823 0.130 0.000 0.635 95 V HN 0.453 nan 8.190 nan 0.000 0.445 96 R N 0.582 121.109 120.500 0.046 0.000 2.083 96 R HA -0.164 4.178 4.340 0.003 0.000 0.237 96 R C -0.035 176.242 176.300 -0.038 0.000 1.137 96 R CA 2.193 58.285 56.100 -0.014 0.000 0.951 96 R CB -1.403 28.888 30.300 -0.015 0.000 0.851 96 R HN 0.444 nan 8.270 nan 0.000 0.434 97 P HA -0.109 nan 4.420 nan 0.000 0.216 97 P C 0.765 178.016 177.300 -0.082 0.000 1.150 97 P CA 1.970 65.057 63.100 -0.021 0.000 0.837 97 P CB -0.086 31.632 31.700 0.029 0.000 0.786 98 A N -0.654 122.093 122.820 -0.121 0.000 1.933 98 A HA -0.179 4.143 4.320 0.003 0.000 0.218 98 A C 2.117 179.577 177.584 -0.206 0.000 1.175 98 A CA 1.497 53.342 52.037 -0.319 0.000 0.628 98 A CB -1.628 17.074 19.000 -0.496 0.000 0.814 98 A HN 0.170 nan 8.150 nan 0.000 0.444 99 L N 0.113 121.229 121.223 -0.179 0.000 2.056 99 L HA -0.088 4.253 4.340 0.003 0.000 0.207 99 L C 2.070 178.783 176.870 -0.261 0.000 1.078 99 L CA 2.362 56.961 54.840 -0.403 0.000 0.749 99 L CB -0.803 40.863 42.059 -0.656 0.000 0.901 99 L HN 0.510 nan 8.230 nan 0.000 0.433 100 E N -0.612 119.483 120.200 -0.174 0.000 2.153 100 E HA -0.258 4.094 4.350 0.003 0.000 0.194 100 E C 1.877 178.423 176.600 -0.089 0.000 0.988 100 E CA 1.244 57.574 56.400 -0.117 0.000 0.811 100 E CB -0.214 29.438 29.700 -0.080 0.000 0.746 100 E HN 0.582 nan 8.360 nan 0.000 0.466 101 N N 0.128 118.774 118.700 -0.091 0.000 2.188 101 N HA -0.099 4.642 4.740 0.003 0.000 0.184 101 N C 1.698 177.186 175.510 -0.036 0.000 1.018 101 N CA 1.217 54.233 53.050 -0.057 0.000 0.858 101 N CB 0.037 38.483 38.487 -0.068 0.000 0.989 101 N HN -0.118 nan 8.380 nan 0.000 0.426 102 S N -0.150 115.518 115.700 -0.054 0.000 2.368 102 S HA 0.032 4.503 4.470 0.003 0.000 0.224 102 S C 1.795 176.390 174.600 -0.009 0.000 1.029 102 S CA 0.698 58.899 58.200 0.002 0.000 0.988 102 S CB -0.241 62.965 63.200 0.011 0.000 0.838 102 S HN 0.317 nan 8.310 nan 0.000 0.462 103 L N 1.107 122.293 121.223 -0.062 0.000 2.093 103 L HA -0.090 4.251 4.340 0.003 0.000 0.208 103 L C 2.522 179.352 176.870 -0.066 0.000 1.085 103 L CA 1.182 55.978 54.840 -0.073 0.000 0.755 103 L CB -0.379 41.621 42.059 -0.097 0.000 0.904 103 L HN 0.264 nan 8.230 nan 0.000 0.435 104 K N 0.576 120.946 120.400 -0.050 0.000 2.026 104 K HA -0.188 4.133 4.320 0.003 0.000 0.208 104 K C 2.146 178.728 176.600 -0.031 0.000 1.048 104 K CA 1.323 57.587 56.287 -0.038 0.000 0.929 104 K CB 0.096 32.580 32.500 -0.026 0.000 0.713 104 K HN 0.175 nan 8.250 nan 0.000 0.439 105 K N -0.138 120.253 120.400 -0.015 0.000 2.032 105 K HA -0.131 4.191 4.320 0.003 0.000 0.209 105 K C 1.989 178.571 176.600 -0.029 0.000 1.048 105 K CA 1.463 57.748 56.287 -0.004 0.000 0.927 105 K CB -0.124 32.392 32.500 0.027 0.000 0.712 105 K HN 0.193 nan 8.250 nan 0.000 0.441 106 A N 0.854 123.643 122.820 -0.052 0.000 2.208 106 A HA -0.080 4.241 4.320 0.003 0.000 0.209 106 A C 0.184 177.678 177.584 -0.149 0.000 1.161 106 A CA 0.367 52.331 52.037 -0.121 0.000 0.782 106 A CB -0.141 18.740 19.000 -0.199 0.000 0.816 106 A HN 0.398 nan 8.150 nan 0.000 0.477 107 Q N -1.670 118.065 119.800 -0.109 0.000 2.468 107 Q HA -0.161 4.181 4.340 0.003 0.000 0.289 107 Q C -0.664 175.251 176.000 -0.143 0.000 1.299 107 Q CA 1.032 56.772 55.803 -0.105 0.000 0.838 107 Q CB -2.458 26.227 28.738 -0.090 0.000 1.195 107 Q HN 0.623 nan 8.270 nan 0.000 0.456 108 L N -0.440 120.681 121.223 -0.170 0.000 2.333 108 L HA 0.417 4.759 4.340 0.003 0.000 0.269 108 L C 0.831 177.599 176.870 -0.170 0.000 1.010 108 L CA -0.986 53.719 54.840 -0.225 0.000 0.818 108 L CB 1.314 43.171 42.059 -0.336 0.000 1.306 108 L HN -0.006 nan 8.230 nan 0.000 0.430 109 D N 0.283 120.585 120.400 -0.163 0.000 2.234 109 D HA -0.007 4.635 4.640 0.003 0.000 0.205 109 D C -0.468 175.855 176.300 0.038 0.000 0.962 109 D CA 1.449 55.429 54.000 -0.033 0.000 0.855 109 D CB 0.304 41.144 40.800 0.066 0.000 0.951 109 D HN 0.436 nan 8.370 nan 0.000 0.500 110 Y N -2.542 117.703 120.300 -0.092 0.000 2.638 110 Y HA 0.565 5.117 4.550 0.003 0.000 0.335 110 Y C -1.304 174.543 175.900 -0.089 0.000 1.155 110 Y CA -1.458 56.575 58.100 -0.112 0.000 1.046 110 Y CB 1.194 39.580 38.460 -0.123 0.000 1.303 110 Y HN -0.289 nan 8.280 nan 0.000 0.460 111 V N 2.297 122.234 119.914 0.038 0.000 2.581 111 V HA 0.292 4.414 4.120 0.003 0.000 0.303 111 V C -0.077 176.014 176.094 -0.004 0.000 1.041 111 V CA -0.443 61.853 62.300 -0.007 0.000 0.907 111 V CB 1.807 33.596 31.823 -0.056 0.000 0.994 111 V HN 1.051 nan 8.190 nan 0.000 0.442 112 D N 3.443 123.714 120.400 -0.215 0.000 2.224 112 D HA 0.038 4.680 4.640 0.003 0.000 0.205 112 D C -0.018 175.949 176.300 -0.556 0.000 0.965 112 D CA 1.115 54.808 54.000 -0.512 0.000 0.852 112 D CB 0.703 40.794 40.800 -1.181 0.000 0.947 112 D HN 0.260 nan 8.370 nan 0.000 0.494 113 L N -0.035 120.944 121.223 -0.407 0.000 2.493 113 L HA 0.321 4.663 4.340 0.003 0.000 0.265 113 L C -2.045 174.826 176.870 0.001 0.000 0.954 113 L CA -0.872 53.883 54.840 -0.143 0.000 0.844 113 L CB 2.168 44.231 42.059 0.007 0.000 1.302 113 L HN -0.257 nan 8.230 nan 0.000 0.405 114 Y N 5.177 125.404 120.300 -0.122 0.000 2.350 114 Y HA 0.770 5.322 4.550 0.003 0.000 0.338 114 Y C -1.362 174.504 175.900 -0.058 0.000 0.961 114 Y CA -1.105 56.930 58.100 -0.108 0.000 1.100 114 Y CB 1.450 39.841 38.460 -0.114 0.000 1.179 114 Y HN 0.583 nan 8.280 nan 0.000 0.454 115 L N 6.140 127.176 121.223 -0.311 0.000 2.333 115 L HA 0.571 4.913 4.340 0.003 0.000 0.269 115 L C -0.545 176.133 176.870 -0.320 0.000 1.010 115 L CA -1.139 53.556 54.840 -0.242 0.000 0.818 115 L CB 2.334 44.296 42.059 -0.160 0.000 1.306 115 L HN 0.476 nan 8.230 nan 0.000 0.430 116 I N 1.157 121.638 120.570 -0.148 0.000 2.363 116 I HA 0.018 4.190 4.170 0.003 0.000 0.292 116 I C 1.246 177.402 176.117 0.065 0.000 1.075 116 I CA 0.050 61.329 61.300 -0.035 0.000 1.333 116 I CB 0.724 38.730 38.000 0.011 0.000 1.415 116 I HN 0.710 nan 8.210 nan 0.000 0.502 117 H N 3.852 122.948 119.070 0.043 0.000 2.387 117 H HA -0.106 4.451 4.556 0.003 0.000 0.299 117 H C 0.841 176.229 175.328 0.100 0.000 1.099 117 H CA 1.174 57.276 56.048 0.089 0.000 1.315 117 H CB 0.481 30.384 29.762 0.235 0.000 1.380 117 H HN 0.586 nan 8.280 nan 0.000 0.513 118 S N -1.963 113.902 115.700 0.273 0.000 2.552 118 S HA 0.179 4.650 4.470 0.003 0.000 0.272 118 S C -2.418 172.266 174.600 0.142 0.000 1.150 118 S CA -1.172 57.108 58.200 0.132 0.000 0.849 118 S CB 1.859 64.972 63.200 -0.146 0.000 1.113 118 S HN 0.018 nan 8.310 nan 0.000 0.458 119 P HA 0.166 nan 4.420 nan 0.000 0.245 119 P C 0.159 177.313 177.300 -0.243 0.000 1.206 119 P CA 0.339 63.234 63.100 -0.342 0.000 0.781 119 P CB -0.100 31.025 31.700 -0.958 0.000 0.994 120 M N 0.570 119.942 119.600 -0.380 0.000 2.725 120 M HA 0.146 4.628 4.480 0.003 0.000 0.322 120 M C 0.049 176.092 176.300 -0.429 0.000 1.393 120 M CA -0.034 54.788 55.300 -0.797 0.000 1.452 120 M CB -0.139 31.751 32.600 -1.184 0.000 1.242 120 M HN -0.191 nan 8.290 nan 0.000 0.487 121 S N 3.305 118.997 115.700 -0.013 0.000 2.558 121 S HA 0.351 4.823 4.470 0.003 0.000 0.288 121 S C 0.044 174.662 174.600 0.029 0.000 1.318 121 S CA -0.080 58.090 58.200 -0.049 0.000 1.056 121 S CB 0.560 63.886 63.200 0.210 0.000 0.853 121 S HN 0.516 nan 8.310 nan 0.000 0.505 122 L N 1.189 122.321 121.223 -0.152 0.000 2.309 122 L HA 0.554 4.895 4.340 0.003 0.000 0.261 122 L C -0.146 176.703 176.870 -0.035 0.000 1.021 122 L CA -1.435 53.411 54.840 0.009 0.000 0.823 122 L CB 1.109 43.150 42.059 -0.029 0.000 1.366 122 L HN 0.362 nan 8.230 nan 0.000 0.423 123 K N 2.941 123.356 120.400 0.026 0.000 2.472 123 K HA 0.125 4.447 4.320 0.003 0.000 0.280 123 K C -2.336 174.220 176.600 -0.072 0.000 1.028 123 K CA -0.925 55.357 56.287 -0.008 0.000 1.045 123 K CB 0.282 32.791 32.500 0.015 0.000 0.902 123 K HN 0.112 nan 8.250 nan 0.000 0.478 124 P HA 0.267 nan 4.420 nan 0.000 0.271 124 P C -0.090 177.134 177.300 -0.125 0.000 1.218 124 P CA -0.132 62.859 63.100 -0.182 0.000 0.780 124 P CB 1.211 32.829 31.700 -0.137 0.000 0.901 125 G N 1.068 109.767 108.800 -0.168 0.000 2.368 125 G HA2 -0.015 3.947 3.960 0.003 0.000 0.269 125 G HA3 -0.015 3.947 3.960 0.003 0.000 0.269 125 G C 0.285 175.174 174.900 -0.019 0.000 1.291 125 G CA 0.002 45.067 45.100 -0.059 0.000 0.903 125 G HN 0.464 nan 8.290 nan 0.000 0.483 126 E N 0.264 120.493 120.200 0.048 0.000 2.060 126 E HA 0.037 4.389 4.350 0.003 0.000 0.189 126 E C 0.423 177.105 176.600 0.137 0.000 0.974 126 E CA 0.564 57.026 56.400 0.104 0.000 0.808 126 E CB -0.039 29.716 29.700 0.091 0.000 0.768 126 E HN 0.411 nan 8.360 nan 0.000 0.453 127 E N 0.981 121.249 120.200 0.114 0.000 2.392 127 E HA -0.008 4.344 4.350 0.003 0.000 0.264 127 E C 1.011 177.738 176.600 0.211 0.000 1.024 127 E CA -0.215 56.270 56.400 0.142 0.000 0.903 127 E CB 1.188 30.959 29.700 0.118 0.000 0.963 127 E HN 0.161 nan 8.360 nan 0.000 0.432 128 L N 2.156 123.524 121.223 0.241 0.000 2.156 128 L HA -0.083 4.259 4.340 0.003 0.000 0.208 128 L C 0.847 178.031 176.870 0.522 0.000 1.095 128 L CA 1.511 56.576 54.840 0.375 0.000 0.770 128 L CB 0.018 42.115 42.059 0.063 0.000 0.914 128 L HN 0.221 nan 8.230 nan 0.000 0.439 129 S N 1.011 116.907 115.700 0.328 0.000 2.252 129 S HA 0.331 4.803 4.470 0.003 0.000 0.187 129 S C -2.490 172.236 174.600 0.209 0.000 1.587 129 S CA -1.046 57.345 58.200 0.319 0.000 1.215 129 S CB 0.954 64.342 63.200 0.314 0.000 1.085 129 S HN 0.026 nan 8.310 nan 0.000 0.466 130 P HA 0.152 nan 4.420 nan 0.000 0.267 130 P C -0.250 177.099 177.300 0.081 0.000 1.205 130 P CA 0.034 63.198 63.100 0.106 0.000 0.765 130 P CB 0.545 32.291 31.700 0.077 0.000 0.828 131 T N -0.616 113.970 114.554 0.054 0.000 2.876 131 T HA 0.487 4.839 4.350 0.003 0.000 0.289 131 T C -0.104 174.596 174.700 -0.001 0.000 1.014 131 T CA -0.881 61.231 62.100 0.021 0.000 0.986 131 T CB 1.181 70.067 68.868 0.030 0.000 1.021 131 T HN 0.291 nan 8.240 nan 0.000 0.458 132 D N 1.557 121.939 120.400 -0.029 0.000 2.356 132 D HA 0.129 4.771 4.640 0.003 0.000 0.258 132 D C 1.216 177.503 176.300 -0.023 0.000 1.279 132 D CA -0.534 53.447 54.000 -0.032 0.000 1.016 132 D CB 0.319 41.086 40.800 -0.056 0.000 1.107 132 D HN 0.698 nan 8.370 nan 0.000 0.544 133 E N -0.801 119.385 120.200 -0.023 0.000 2.160 133 E HA -0.201 4.150 4.350 0.003 0.000 0.195 133 E C 1.129 177.717 176.600 -0.020 0.000 0.991 133 E CA 1.166 57.555 56.400 -0.017 0.000 0.810 133 E CB -0.474 29.215 29.700 -0.017 0.000 0.742 133 E HN 0.323 nan 8.360 nan 0.000 0.466 134 N N 0.070 118.752 118.700 -0.030 0.000 2.467 134 N HA 0.037 4.779 4.740 0.003 0.000 0.184 134 N C 1.117 176.609 175.510 -0.030 0.000 1.106 134 N CA 1.001 54.032 53.050 -0.032 0.000 0.892 134 N CB 0.927 39.389 38.487 -0.042 0.000 0.969 134 N HN 0.400 nan 8.380 nan 0.000 0.454 135 G N 0.252 109.036 108.800 -0.027 0.000 2.157 135 G HA2 -0.253 3.709 3.960 0.003 0.000 0.239 135 G HA3 -0.253 3.709 3.960 0.003 0.000 0.239 135 G C -0.047 174.836 174.900 -0.028 0.000 0.982 135 G CA -0.171 44.919 45.100 -0.017 0.000 0.650 135 G HN 0.193 nan 8.290 nan 0.000 0.527 136 K N 0.660 121.026 120.400 -0.057 0.000 2.205 136 K HA 0.622 4.944 4.320 0.003 0.000 0.279 136 K C 0.851 177.386 176.600 -0.107 0.000 1.027 136 K CA -0.519 55.709 56.287 -0.098 0.000 0.932 136 K CB 1.441 33.857 32.500 -0.140 0.000 1.032 136 K HN 0.153 nan 8.250 nan 0.000 0.466 137 V N 4.806 124.652 119.914 -0.112 0.000 2.673 137 V HA 0.048 4.170 4.120 0.003 0.000 0.303 137 V C 0.561 176.542 176.094 -0.188 0.000 1.046 137 V CA 0.007 62.277 62.300 -0.051 0.000 1.126 137 V CB 0.209 32.076 31.823 0.073 0.000 0.934 137 V HN 0.540 nan 8.190 nan 0.000 0.487 138 I N 5.632 126.170 120.570 -0.053 0.000 2.304 138 I HA 0.344 4.516 4.170 0.003 0.000 0.291 138 I C 0.158 176.347 176.117 0.120 0.000 1.018 138 I CA 0.146 61.398 61.300 -0.080 0.000 1.260 138 I CB 0.320 38.307 38.000 -0.022 0.000 1.390 138 I HN 0.435 nan 8.210 nan 0.000 0.475 139 F N 3.768 123.744 119.950 0.043 0.000 2.399 139 F HA 0.299 4.828 4.527 0.003 0.000 0.313 139 F C 0.440 176.235 175.800 -0.007 0.000 1.202 139 F CA -0.500 57.523 58.000 0.039 0.000 1.192 139 F CB 0.785 39.712 39.000 -0.121 0.000 1.256 139 F HN 0.406 nan 8.300 nan 0.000 0.558 140 D N 0.407 120.936 120.400 0.214 0.000 2.857 140 D HA 0.392 5.034 4.640 0.003 0.000 0.227 140 D C -1.213 175.133 176.300 0.076 0.000 1.192 140 D CA -0.428 53.634 54.000 0.102 0.000 0.857 140 D CB 1.739 42.578 40.800 0.065 0.000 1.645 140 D HN 0.239 nan 8.370 nan 0.000 0.482 141 I N 2.978 123.577 120.570 0.049 0.000 2.297 141 I HA 0.362 4.534 4.170 0.003 0.000 0.291 141 I C -0.621 175.530 176.117 0.056 0.000 1.033 141 I CA -0.335 60.988 61.300 0.038 0.000 1.253 141 I CB 1.119 39.131 38.000 0.019 0.000 1.396 141 I HN 0.096 nan 8.210 nan 0.000 0.476 142 V N 4.637 124.597 119.914 0.076 0.000 2.760 142 V HA 0.259 4.381 4.120 0.003 0.000 0.309 142 V C -0.495 175.633 176.094 0.058 0.000 1.077 142 V CA -0.862 61.486 62.300 0.081 0.000 0.910 142 V CB 2.183 34.086 31.823 0.132 0.000 1.008 142 V HN 0.563 nan 8.190 nan 0.000 0.424 143 D N 3.473 123.902 120.400 0.048 0.000 2.359 143 D HA 0.200 4.842 4.640 0.003 0.000 0.250 143 D C 1.091 177.418 176.300 0.045 0.000 1.264 143 D CA 0.046 54.068 54.000 0.037 0.000 0.911 143 D CB 0.853 41.676 40.800 0.038 0.000 1.056 143 D HN 0.504 nan 8.370 nan 0.000 0.499 144 L N 2.668 123.906 121.223 0.024 0.000 2.447 144 L HA -0.192 4.150 4.340 0.003 0.000 0.225 144 L C 2.201 179.144 176.870 0.120 0.000 1.148 144 L CA 0.332 55.195 54.840 0.038 0.000 0.808 144 L CB -0.281 41.784 42.059 0.010 0.000 0.928 144 L HN 0.519 nan 8.230 nan 0.000 0.448 145 C N -0.534 118.827 119.300 0.102 0.000 2.446 145 C HA -0.104 4.358 4.460 0.003 0.000 0.279 145 C C 3.016 178.107 174.990 0.168 0.000 1.366 145 C CA 1.367 60.471 59.018 0.144 0.000 1.763 145 C CB -0.789 27.003 27.740 0.086 0.000 1.929 145 C HN 0.681 nan 8.230 nan 0.000 0.509 146 T N -2.200 112.424 114.554 0.116 0.000 2.942 146 T HA -0.108 4.244 4.350 0.003 0.000 0.265 146 T C 1.563 176.328 174.700 0.107 0.000 1.062 146 T CA 2.020 64.179 62.100 0.098 0.000 1.139 146 T CB -0.693 68.219 68.868 0.072 0.000 0.883 146 T HN 0.428 nan 8.240 nan 0.000 0.468 147 T N 0.451 115.076 114.554 0.118 0.000 2.746 147 T HA -0.067 4.285 4.350 0.003 0.000 0.267 147 T C 1.411 176.195 174.700 0.141 0.000 1.039 147 T CA 1.063 63.228 62.100 0.109 0.000 1.142 147 T CB -0.554 68.347 68.868 0.054 0.000 0.866 147 T HN 0.549 nan 8.240 nan 0.000 0.444 148 W N 2.014 123.323 121.300 0.014 0.000 2.363 148 W HA -0.117 4.545 4.660 0.003 0.000 0.296 148 W C 1.862 178.411 176.519 0.049 0.000 1.212 148 W CA 1.167 58.526 57.345 0.024 0.000 1.260 148 W CB -0.083 29.392 29.460 0.025 0.000 1.131 148 W HN 0.423 nan 8.180 nan 0.000 0.530 149 E N 0.210 120.453 120.200 0.073 0.000 2.110 149 E HA -0.185 4.167 4.350 0.003 0.000 0.193 149 E C 2.367 178.926 176.600 -0.069 0.000 0.988 149 E CA 1.403 57.799 56.400 -0.007 0.000 0.804 149 E CB -0.378 29.354 29.700 0.054 0.000 0.745 149 E HN 0.213 nan 8.360 nan 0.000 0.458 150 A N 0.936 123.733 122.820 -0.038 0.000 1.930 150 A HA -0.161 4.161 4.320 0.003 0.000 0.217 150 A C 2.117 179.648 177.584 -0.089 0.000 1.175 150 A CA 1.068 53.087 52.037 -0.030 0.000 0.627 150 A CB -0.236 18.777 19.000 0.023 0.000 0.815 150 A HN 0.118 nan 8.150 nan 0.000 0.443 151 M N -0.359 119.124 119.600 -0.196 0.000 2.117 151 M HA -0.136 4.346 4.480 0.003 0.000 0.262 151 M C 1.869 177.954 176.300 -0.359 0.000 1.065 151 M CA 1.461 56.576 55.300 -0.308 0.000 1.114 151 M CB -1.368 30.863 32.600 -0.615 0.000 1.361 151 M HN 0.532 nan 8.290 nan 0.000 0.408 152 E N 0.567 120.524 120.200 -0.405 0.000 2.153 152 E HA -0.207 4.144 4.350 0.003 0.000 0.194 152 E C 2.012 178.605 176.600 -0.011 0.000 0.988 152 E CA 1.236 57.556 56.400 -0.133 0.000 0.811 152 E CB -0.187 29.495 29.700 -0.030 0.000 0.746 152 E HN 0.541 nan 8.360 nan 0.000 0.466 153 K N 0.837 121.207 120.400 -0.050 0.000 2.057 153 K HA -0.150 4.172 4.320 0.003 0.000 0.207 153 K C 2.122 178.697 176.600 -0.041 0.000 1.049 153 K CA 1.656 57.931 56.287 -0.021 0.000 0.931 153 K CB -0.467 32.020 32.500 -0.022 0.000 0.714 153 K HN 0.129 nan 8.250 nan 0.000 0.440 154 C N 1.588 120.843 119.300 -0.074 0.000 2.425 154 C HA -0.035 4.426 4.460 0.003 0.000 0.277 154 C C 2.768 177.689 174.990 -0.115 0.000 1.280 154 C CA 1.150 60.112 59.018 -0.094 0.000 1.744 154 C CB -0.728 26.951 27.740 -0.102 0.000 1.989 154 C HN 0.646 nan 8.230 nan 0.000 0.491 155 K N 0.729 121.041 120.400 -0.148 0.000 2.103 155 K HA -0.134 4.188 4.320 0.003 0.000 0.204 155 K C 1.455 177.973 176.600 -0.138 0.000 1.052 155 K CA 1.545 57.707 56.287 -0.210 0.000 0.945 155 K CB -0.193 32.058 32.500 -0.416 0.000 0.722 155 K HN 0.350 nan 8.250 nan 0.000 0.443 156 D N 0.390 120.767 120.400 -0.039 0.000 2.178 156 D HA -0.080 4.562 4.640 0.003 0.000 0.202 156 D C 1.557 177.848 176.300 -0.014 0.000 0.974 156 D CA 1.173 55.188 54.000 0.025 0.000 0.841 156 D CB 0.043 40.891 40.800 0.079 0.000 0.953 156 D HN 0.369 nan 8.370 nan 0.000 0.478 157 A N -0.290 122.509 122.820 -0.036 0.000 2.167 157 A HA 0.317 4.639 4.320 0.003 0.000 0.214 157 A C 1.845 179.396 177.584 -0.054 0.000 1.151 157 A CA 1.357 53.370 52.037 -0.040 0.000 0.735 157 A CB -0.184 18.790 19.000 -0.044 0.000 0.802 157 A HN 0.269 nan 8.150 nan 0.000 0.467 158 G N -1.161 107.593 108.800 -0.076 0.000 2.176 158 G HA2 -0.278 3.684 3.960 0.003 0.000 0.253 158 G HA3 -0.278 3.684 3.960 0.003 0.000 0.253 158 G C 0.812 175.660 174.900 -0.087 0.000 0.979 158 G CA 0.476 45.518 45.100 -0.098 0.000 0.641 158 G HN 0.471 nan 8.290 nan 0.000 0.530 159 L N -0.169 121.005 121.223 -0.082 0.000 2.291 159 L HA 0.428 4.770 4.340 0.003 0.000 0.214 159 L C 1.515 178.332 176.870 -0.089 0.000 1.120 159 L CA 1.247 56.040 54.840 -0.078 0.000 0.799 159 L CB -0.168 41.815 42.059 -0.127 0.000 0.925 159 L HN 0.633 nan 8.230 nan 0.000 0.446 160 A N -0.883 121.865 122.820 -0.119 0.000 2.402 160 A HA 0.415 4.737 4.320 0.003 0.000 0.291 160 A C 0.445 177.925 177.584 -0.173 0.000 1.051 160 A CA -0.686 51.277 52.037 -0.124 0.000 0.716 160 A CB 1.203 20.130 19.000 -0.122 0.000 1.223 160 A HN -0.169 nan 8.150 nan 0.000 0.425 161 K N 0.710 120.974 120.400 -0.225 0.000 2.057 161 K HA 0.052 4.374 4.320 0.003 0.000 0.206 161 K C 0.368 176.810 176.600 -0.262 0.000 1.050 161 K CA 1.284 57.340 56.287 -0.385 0.000 0.935 161 K CB -0.058 32.026 32.500 -0.693 0.000 0.715 161 K HN 0.600 nan 8.250 nan 0.000 0.439 162 S N -0.091 115.499 115.700 -0.184 0.000 2.569 162 S HA 0.617 5.089 4.470 0.003 0.000 0.280 162 S C -0.359 174.218 174.600 -0.039 0.000 1.111 162 S CA -0.942 57.224 58.200 -0.056 0.000 0.887 162 S CB 2.132 65.370 63.200 0.063 0.000 1.095 162 S HN 0.236 nan 8.310 nan 0.000 0.476 163 I N -0.925 119.643 120.570 -0.003 0.000 2.608 163 I HA 1.021 5.193 4.170 0.003 0.000 0.295 163 I C 0.060 176.324 176.117 0.245 0.000 1.049 163 I CA -0.780 60.539 61.300 0.033 0.000 1.063 163 I CB 1.897 39.763 38.000 -0.222 0.000 1.248 163 I HN 0.751 nan 8.210 nan 0.000 0.424 164 G N 3.361 112.304 108.800 0.238 0.000 2.782 164 G HA2 0.746 4.708 3.960 0.003 0.000 0.304 164 G HA3 0.746 4.708 3.960 0.003 0.000 0.304 164 G C -1.040 173.887 174.900 0.045 0.000 1.315 164 G CA -0.248 44.963 45.100 0.185 0.000 0.791 164 G HN 1.034 nan 8.290 nan 0.000 0.519 165 V N -3.177 116.617 119.914 -0.200 0.000 3.156 165 V HA 0.967 5.088 4.120 0.003 0.000 0.311 165 V C -0.358 175.569 176.094 -0.279 0.000 1.208 165 V CA -0.497 61.533 62.300 -0.449 0.000 1.063 165 V CB 1.356 32.404 31.823 -1.292 0.000 1.098 165 V HN 1.520 nan 8.190 nan 0.000 0.452 166 S N 0.686 116.265 115.700 -0.202 0.000 2.536 166 S HA 0.527 4.998 4.470 0.003 0.000 0.271 166 S C -0.243 174.487 174.600 0.216 0.000 1.134 166 S CA 0.054 58.275 58.200 0.036 0.000 0.897 166 S CB 1.063 64.299 63.200 0.059 0.000 1.094 166 S HN 1.366 nan 8.310 nan 0.000 0.473 167 N N 1.003 119.812 118.700 0.183 0.000 2.741 167 N HA -0.154 4.588 4.740 0.003 0.000 0.250 167 N C -0.903 174.658 175.510 0.085 0.000 1.115 167 N CA 1.021 54.130 53.050 0.097 0.000 0.724 167 N CB -1.722 36.817 38.487 0.087 0.000 1.090 167 N HN 0.630 nan 8.380 nan 0.000 0.558 168 F N 1.145 120.993 119.950 -0.169 0.000 2.385 168 F HA 0.281 4.809 4.527 0.003 0.000 0.336 168 F C 1.373 177.041 175.800 -0.221 0.000 1.100 168 F CA -1.039 56.845 58.000 -0.193 0.000 1.116 168 F CB 0.901 39.808 39.000 -0.155 0.000 1.166 168 F HN 0.041 nan 8.300 nan 0.000 0.511 169 N N 1.763 120.368 118.700 -0.158 0.000 2.538 169 N HA 0.289 5.031 4.740 0.003 0.000 0.292 169 N C 0.837 176.208 175.510 -0.232 0.000 1.262 169 N CA -0.739 52.183 53.050 -0.212 0.000 0.976 169 N CB 0.371 38.682 38.487 -0.293 0.000 1.161 169 N HN 0.515 nan 8.380 nan 0.000 0.598 170 R N -0.298 119.966 120.500 -0.393 0.000 2.094 170 R HA -0.163 4.179 4.340 0.003 0.000 0.239 170 R C 2.009 178.022 176.300 -0.479 0.000 1.137 170 R CA 1.629 57.328 56.100 -0.668 0.000 0.943 170 R CB -0.263 29.433 30.300 -1.007 0.000 0.850 170 R HN 0.712 nan 8.270 nan 0.000 0.433 171 R N 0.503 120.776 120.500 -0.378 0.000 2.083 171 R HA -0.198 4.144 4.340 0.003 0.000 0.237 171 R C 2.272 178.461 176.300 -0.185 0.000 1.137 171 R CA 2.141 58.087 56.100 -0.257 0.000 0.951 171 R CB -0.153 30.009 30.300 -0.229 0.000 0.851 171 R HN 0.402 nan 8.270 nan 0.000 0.434 172 Q N 0.074 119.752 119.800 -0.203 0.000 2.119 172 Q HA -0.105 4.237 4.340 0.003 0.000 0.201 172 Q C 2.218 178.235 176.000 0.029 0.000 0.972 172 Q CA 1.381 57.074 55.803 -0.183 0.000 0.847 172 Q CB 0.008 28.469 28.738 -0.461 0.000 0.903 172 Q HN 0.393 nan 8.270 nan 0.000 0.433 173 L N 0.123 121.386 121.223 0.066 0.000 2.093 173 L HA -0.179 4.163 4.340 0.003 0.000 0.208 173 L C 2.230 179.130 176.870 0.050 0.000 1.085 173 L CA 0.845 55.749 54.840 0.107 0.000 0.755 173 L CB -0.202 41.972 42.059 0.191 0.000 0.904 173 L HN 0.195 nan 8.230 nan 0.000 0.435 174 E N 0.191 120.405 120.200 0.024 0.000 2.085 174 E HA -0.229 4.123 4.350 0.003 0.000 0.194 174 E C 2.250 178.840 176.600 -0.015 0.000 0.994 174 E CA 1.404 57.820 56.400 0.027 0.000 0.801 174 E CB -0.113 29.571 29.700 -0.028 0.000 0.743 174 E HN 0.290 nan 8.360 nan 0.000 0.453 175 M N -0.320 119.257 119.600 -0.039 0.000 2.082 175 M HA -0.235 4.247 4.480 0.003 0.000 0.258 175 M C 1.869 178.139 176.300 -0.051 0.000 1.071 175 M CA 1.350 56.625 55.300 -0.041 0.000 1.103 175 M CB -0.416 32.156 32.600 -0.047 0.000 1.307 175 M HN 0.173 nan 8.290 nan 0.000 0.409 176 I N 0.311 120.823 120.570 -0.096 0.000 2.142 176 I HA -0.242 3.929 4.170 0.003 0.000 0.240 176 I C 2.397 178.406 176.117 -0.179 0.000 1.078 176 I CA 1.664 62.829 61.300 -0.224 0.000 1.343 176 I CB -1.406 36.282 38.000 -0.519 0.000 1.046 176 I HN 0.372 nan 8.210 nan 0.000 0.405 177 L N 0.671 121.816 121.223 -0.130 0.000 2.131 177 L HA -0.199 4.143 4.340 0.003 0.000 0.210 177 L C 1.687 178.536 176.870 -0.035 0.000 1.092 177 L CA 1.194 55.989 54.840 -0.075 0.000 0.759 177 L CB -0.566 41.475 42.059 -0.030 0.000 0.903 177 L HN 0.319 nan 8.230 nan 0.000 0.435 178 N N -0.164 118.522 118.700 -0.024 0.000 2.336 178 N HA -0.008 4.734 4.740 0.003 0.000 0.189 178 N C 0.406 175.912 175.510 -0.007 0.000 1.113 178 N CA 0.227 53.271 53.050 -0.011 0.000 0.858 178 N CB 0.101 38.585 38.487 -0.006 0.000 0.970 178 N HN 0.236 nan 8.380 nan 0.000 0.471 179 K N 2.815 123.210 120.400 -0.008 0.000 2.472 179 K HA 0.044 4.365 4.320 0.003 0.000 0.280 179 K C -2.281 174.331 176.600 0.020 0.000 1.028 179 K CA -1.065 55.231 56.287 0.014 0.000 1.045 179 K CB 0.545 33.068 32.500 0.039 0.000 0.902 179 K HN -0.020 nan 8.250 nan 0.000 0.478 180 P HA 0.063 nan 4.420 nan 0.000 0.271 180 P C 0.248 177.559 177.300 0.018 0.000 1.220 180 P CA 0.305 63.413 63.100 0.013 0.000 0.768 180 P CB 0.906 32.612 31.700 0.010 0.000 0.848 181 G N 1.722 110.527 108.800 0.009 0.000 2.143 181 G HA2 -0.264 3.698 3.960 0.003 0.000 0.249 181 G HA3 -0.264 3.698 3.960 0.003 0.000 0.249 181 G C -0.074 174.831 174.900 0.007 0.000 0.981 181 G CA -0.113 44.988 45.100 0.002 0.000 0.665 181 G HN 0.614 nan 8.290 nan 0.000 0.528 182 L N 0.427 121.666 121.223 0.026 0.000 2.578 182 L HA 0.424 4.766 4.340 0.003 0.000 0.279 182 L C 1.477 178.342 176.870 -0.008 0.000 1.227 182 L CA 1.849 56.725 54.840 0.061 0.000 0.900 182 L CB 0.663 42.759 42.059 0.061 0.000 1.144 182 L HN 0.285 nan 8.230 nan 0.000 0.496 183 K N 3.446 123.817 120.400 -0.048 0.000 2.306 183 K HA 0.136 4.458 4.320 0.003 0.000 0.200 183 K C -0.623 175.727 176.600 -0.417 0.000 1.083 183 K CA 0.135 56.221 56.287 -0.334 0.000 0.959 183 K CB 0.299 32.463 32.500 -0.561 0.000 0.994 183 K HN 0.625 nan 8.250 nan 0.000 0.492 184 Y N 1.562 121.983 120.300 0.201 0.000 2.346 184 Y HA 0.334 4.886 4.550 0.003 0.000 0.332 184 Y C -0.750 175.395 175.900 0.408 0.000 0.985 184 Y CA -1.257 56.984 58.100 0.236 0.000 1.112 184 Y CB 1.860 40.417 38.460 0.162 0.000 1.170 184 Y HN -0.247 nan 8.280 nan 0.000 0.447 185 K N 4.268 124.887 120.400 0.366 0.000 2.202 185 K HA 0.294 4.616 4.320 0.003 0.000 0.264 185 K C -2.609 174.138 176.600 0.245 0.000 1.010 185 K CA -1.730 54.667 56.287 0.183 0.000 0.940 185 K CB 0.302 32.837 32.500 0.058 0.000 0.983 185 K HN 0.257 nan 8.250 nan 0.000 0.475 186 P HA -0.087 nan 4.420 nan 0.000 0.268 186 P C 0.615 177.954 177.300 0.064 0.000 1.205 186 P CA -0.206 62.921 63.100 0.044 0.000 0.771 186 P CB 0.610 32.104 31.700 -0.344 0.000 0.858 187 V N 0.532 120.514 119.914 0.114 0.000 3.129 187 V HA 0.034 4.155 4.120 0.003 0.000 0.259 187 V C 0.734 176.843 176.094 0.024 0.000 1.116 187 V CA 0.946 63.285 62.300 0.065 0.000 1.127 187 V CB -1.203 30.675 31.823 0.093 0.000 0.742 187 V HN 0.745 nan 8.190 nan 0.000 0.474 188 C N -1.110 118.196 119.300 0.011 0.000 3.306 188 C HA 0.760 5.222 4.460 0.003 0.000 0.335 188 C C -1.095 173.862 174.990 -0.054 0.000 1.382 188 C CA -0.637 58.374 59.018 -0.011 0.000 1.254 188 C CB 1.063 28.818 27.740 0.025 0.000 1.555 188 C HN 0.393 nan 8.230 nan 0.000 0.463 189 N N 1.119 119.791 118.700 -0.047 0.000 2.549 189 N HA 0.302 5.044 4.740 0.003 0.000 0.281 189 N C -1.276 174.220 175.510 -0.023 0.000 1.084 189 N CA 0.078 53.089 53.050 -0.066 0.000 0.862 189 N CB 1.612 40.070 38.487 -0.049 0.000 1.333 189 N HN 0.916 nan 8.380 nan 0.000 0.523 190 Q N 3.122 122.929 119.800 0.012 0.000 2.314 190 Q HA 0.481 4.823 4.340 0.003 0.000 0.257 190 Q C -0.668 175.412 176.000 0.134 0.000 0.975 190 Q CA -0.485 55.372 55.803 0.089 0.000 0.933 190 Q CB 0.572 29.391 28.738 0.135 0.000 1.195 190 Q HN 0.493 nan 8.270 nan 0.000 0.426 191 V N 0.514 120.403 119.914 -0.042 0.000 3.130 191 V HA 0.503 4.625 4.120 0.003 0.000 0.310 191 V C -0.633 174.869 176.094 -0.986 0.000 1.158 191 V CA -1.256 60.838 62.300 -0.342 0.000 1.029 191 V CB 1.753 33.394 31.823 -0.303 0.000 1.057 191 V HN 0.852 nan 8.190 nan 0.000 0.436 192 E N 0.747 120.054 120.200 -1.489 0.000 2.417 192 E HA 0.366 4.718 4.350 0.003 0.000 0.261 192 E C -0.929 175.298 176.600 -0.622 0.000 1.000 192 E CA -0.063 55.648 56.400 -1.150 0.000 0.919 192 E CB 0.674 30.160 29.700 -0.355 0.000 0.955 192 E HN 0.978 nan 8.360 nan 0.000 0.455 193 C N 5.881 124.966 119.300 -0.359 0.000 2.752 193 C HA 0.628 5.090 4.460 0.003 0.000 0.360 193 C C -1.689 173.274 174.990 -0.046 0.000 1.081 193 C CA -0.347 58.473 59.018 -0.331 0.000 1.272 193 C CB 0.107 27.688 27.740 -0.265 0.000 1.754 193 C HN 1.061 nan 8.230 nan 0.000 0.483 194 H N 2.389 121.525 119.070 0.110 0.000 2.932 194 H HA 0.485 5.043 4.556 0.003 0.000 0.307 194 H C -2.883 172.562 175.328 0.195 0.000 1.391 194 H CA -1.300 54.847 56.048 0.165 0.000 1.130 194 H CB 0.014 29.882 29.762 0.176 0.000 1.836 194 H HN 0.084 nan 8.280 nan 0.000 0.522 195 P HA -0.144 nan 4.420 nan 0.000 0.220 195 P C 0.457 177.944 177.300 0.311 0.000 1.144 195 P CA 1.622 64.777 63.100 0.092 0.000 0.800 195 P CB -0.012 31.581 31.700 -0.179 0.000 0.772 196 Y N -3.494 117.065 120.300 0.432 0.000 2.511 196 Y HA 0.192 4.744 4.550 0.003 0.000 0.279 196 Y C 0.901 176.957 175.900 0.259 0.000 1.157 196 Y CA -0.394 57.899 58.100 0.321 0.000 1.300 196 Y CB 0.288 38.950 38.460 0.337 0.000 1.052 196 Y HN -0.106 nan 8.280 nan 0.000 0.529 197 F N 1.980 121.962 119.950 0.053 0.000 3.020 197 F HA 0.100 4.629 4.527 0.003 0.000 0.389 197 F C -0.030 175.668 175.800 -0.171 0.000 1.265 197 F CA -0.897 57.020 58.000 -0.138 0.000 1.195 197 F CB 0.182 39.000 39.000 -0.303 0.000 2.250 197 F HN -0.005 nan 8.300 nan 0.000 0.627 198 N N 2.239 121.038 118.700 0.165 0.000 2.461 198 N HA -0.090 4.652 4.740 0.003 0.000 0.188 198 N C 0.461 175.940 175.510 -0.051 0.000 1.134 198 N CA 0.077 53.173 53.050 0.077 0.000 0.878 198 N CB -0.090 38.542 38.487 0.242 0.000 0.972 198 N HN 0.427 nan 8.380 nan 0.000 0.456 199 R N -0.365 120.068 120.500 -0.113 0.000 3.387 199 R HA -0.201 4.141 4.340 0.003 0.000 0.254 199 R C 0.726 176.959 176.300 -0.113 0.000 1.006 199 R CA 0.873 56.870 56.100 -0.171 0.000 0.677 199 R CB -3.203 26.905 30.300 -0.320 0.000 1.063 199 R HN 0.681 nan 8.270 nan 0.000 0.453 200 S N -0.241 115.422 115.700 -0.063 0.000 2.383 200 S HA -0.169 4.303 4.470 0.003 0.000 0.229 200 S C 1.673 176.187 174.600 -0.144 0.000 1.030 200 S CA 1.129 59.284 58.200 -0.075 0.000 1.002 200 S CB 0.039 63.219 63.200 -0.032 0.000 0.829 200 S HN 0.547 nan 8.310 nan 0.000 0.467 201 K N 0.547 120.797 120.400 -0.250 0.000 2.001 201 K HA 0.074 4.396 4.320 0.003 0.000 0.208 201 K C 2.191 178.524 176.600 -0.446 0.000 1.048 201 K CA 1.221 57.191 56.287 -0.528 0.000 0.932 201 K CB -0.497 31.392 32.500 -1.019 0.000 0.715 201 K HN 0.291 nan 8.250 nan 0.000 0.437 202 L N 1.860 122.933 121.223 -0.251 0.000 2.083 202 L HA -0.130 4.212 4.340 0.003 0.000 0.209 202 L C 2.015 178.929 176.870 0.074 0.000 1.083 202 L CA 1.305 56.185 54.840 0.066 0.000 0.752 202 L CB -0.410 41.677 42.059 0.046 0.000 0.899 202 L HN 0.182 nan 8.230 nan 0.000 0.433 203 L N -0.922 120.281 121.223 -0.034 0.000 2.012 203 L HA -0.264 4.078 4.340 0.003 0.000 0.210 203 L C 2.138 178.996 176.870 -0.020 0.000 1.073 203 L CA 1.970 56.785 54.840 -0.041 0.000 0.748 203 L CB -0.516 41.494 42.059 -0.082 0.000 0.891 203 L HN 0.346 nan 8.230 nan 0.000 0.431 204 D N -0.691 119.696 120.400 -0.023 0.000 2.117 204 D HA -0.227 4.414 4.640 0.003 0.000 0.197 204 D C 1.859 178.176 176.300 0.030 0.000 0.987 204 D CA 1.093 55.085 54.000 -0.013 0.000 0.829 204 D CB -0.178 40.606 40.800 -0.026 0.000 0.961 204 D HN 0.307 nan 8.370 nan 0.000 0.460 205 F N 1.119 121.059 119.950 -0.016 0.000 2.102 205 F HA -0.240 4.289 4.527 0.003 0.000 0.298 205 F C 2.355 178.157 175.800 0.003 0.000 1.105 205 F CA 1.229 59.252 58.000 0.038 0.000 1.239 205 F CB -0.467 38.622 39.000 0.148 0.000 0.991 205 F HN -0.011 nan 8.300 nan 0.000 0.474 206 C N 1.214 120.513 119.300 -0.000 0.000 2.429 206 C HA -0.164 4.298 4.460 0.003 0.000 0.277 206 C C 2.741 177.626 174.990 -0.174 0.000 1.262 206 C CA 1.222 60.172 59.018 -0.112 0.000 1.733 206 C CB -1.115 26.627 27.740 0.002 0.000 2.010 206 C HN 0.454 nan 8.230 nan 0.000 0.483 207 K N 1.350 121.678 120.400 -0.121 0.000 2.063 207 K HA -0.157 4.164 4.320 0.003 0.000 0.208 207 K C 2.195 178.709 176.600 -0.144 0.000 1.048 207 K CA 1.945 58.165 56.287 -0.111 0.000 0.928 207 K CB -0.435 32.018 32.500 -0.079 0.000 0.713 207 K HN 0.652 nan 8.250 nan 0.000 0.442 208 S N 0.862 116.450 115.700 -0.186 0.000 2.474 208 S HA -0.048 4.424 4.470 0.003 0.000 0.235 208 S C 1.432 175.884 174.600 -0.248 0.000 0.997 208 S CA 0.888 58.971 58.200 -0.195 0.000 0.949 208 S CB 0.058 63.147 63.200 -0.186 0.000 0.766 208 S HN 0.111 nan 8.310 nan 0.000 0.517 209 K N 0.662 120.860 120.400 -0.337 0.000 2.358 209 K HA 0.179 4.501 4.320 0.003 0.000 0.200 209 K C -0.081 176.408 176.600 -0.185 0.000 1.030 209 K CA 0.431 56.535 56.287 -0.305 0.000 1.097 209 K CB -0.098 32.121 32.500 -0.469 0.000 0.862 209 K HN 0.307 nan 8.250 nan 0.000 0.534 210 D N 0.872 121.181 120.400 -0.150 0.000 2.835 210 D HA -0.166 4.476 4.640 0.003 0.000 0.230 210 D C -0.973 175.273 176.300 -0.089 0.000 1.130 210 D CA 0.471 54.410 54.000 -0.102 0.000 0.738 210 D CB -1.399 39.353 40.800 -0.081 0.000 1.090 210 D HN 0.266 nan 8.370 nan 0.000 0.433 211 I N 0.229 120.737 120.570 -0.103 0.000 2.406 211 I HA 0.317 4.489 4.170 0.003 0.000 0.290 211 I C 0.577 176.658 176.117 -0.061 0.000 0.999 211 I CA -1.232 60.023 61.300 -0.076 0.000 1.124 211 I CB 1.950 39.899 38.000 -0.084 0.000 1.289 211 I HN -0.041 nan 8.210 nan 0.000 0.441 212 V N 7.759 127.647 119.914 -0.043 0.000 2.546 212 V HA 0.414 4.536 4.120 0.003 0.000 0.284 212 V C -0.534 175.541 176.094 -0.032 0.000 1.050 212 V CA -0.352 61.925 62.300 -0.038 0.000 0.981 212 V CB 1.626 33.432 31.823 -0.028 0.000 0.990 212 V HN 0.652 nan 8.190 nan 0.000 0.474 213 L N 6.745 127.943 121.223 -0.042 0.000 2.276 213 L HA 0.581 4.923 4.340 0.003 0.000 0.286 213 L C -0.653 176.193 176.870 -0.040 0.000 1.061 213 L CA -0.301 54.510 54.840 -0.048 0.000 0.807 213 L CB 1.455 43.471 42.059 -0.071 0.000 1.177 213 L HN 0.638 nan 8.230 nan 0.000 0.429 214 V N 5.179 125.081 119.914 -0.020 0.000 2.384 214 V HA 0.543 4.664 4.120 0.003 0.000 0.287 214 V C 0.341 176.434 176.094 -0.002 0.000 1.020 214 V CA -0.613 61.693 62.300 0.009 0.000 0.850 214 V CB 1.373 33.235 31.823 0.065 0.000 0.987 214 V HN 0.870 nan 8.190 nan 0.000 0.436 215 A N 5.848 128.661 122.820 -0.011 0.000 2.289 215 A HA 0.735 5.057 4.320 0.003 0.000 0.298 215 A C -0.628 177.011 177.584 0.091 0.000 1.208 215 A CA -0.371 51.653 52.037 -0.023 0.000 0.845 215 A CB 0.131 19.114 19.000 -0.028 0.000 1.125 215 A HN 0.997 nan 8.150 nan 0.000 0.517 216 Y N 0.066 120.394 120.300 0.048 0.000 2.528 216 Y HA 0.585 5.137 4.550 0.003 0.000 0.335 216 Y C 0.650 176.632 175.900 0.136 0.000 1.093 216 Y CA -0.536 57.606 58.100 0.069 0.000 1.134 216 Y CB 1.370 39.866 38.460 0.059 0.000 1.253 216 Y HN 0.714 nan 8.280 nan 0.000 0.478 217 S N 0.004 115.969 115.700 0.442 0.000 3.521 217 S HA -0.295 4.177 4.470 0.003 0.000 0.328 217 S C 1.025 175.796 174.600 0.286 0.000 1.165 217 S CA 0.687 59.097 58.200 0.351 0.000 0.941 217 S CB -1.583 61.935 63.200 0.530 0.000 0.951 217 S HN 1.127 nan 8.310 nan 0.000 0.539 218 A N -0.630 122.320 122.820 0.217 0.000 2.172 218 A HA 0.205 4.527 4.320 0.003 0.000 0.216 218 A C 1.420 179.081 177.584 0.129 0.000 1.154 218 A CA 1.173 53.326 52.037 0.194 0.000 0.701 218 A CB -0.094 18.986 19.000 0.132 0.000 0.789 218 A HN 0.460 nan 8.150 nan 0.000 0.465 219 L N -1.648 119.615 121.223 0.066 0.000 2.769 219 L HA 0.377 4.719 4.340 0.003 0.000 0.240 219 L C 1.418 178.228 176.870 -0.101 0.000 1.163 219 L CA 0.890 55.731 54.840 0.001 0.000 0.962 219 L CB 0.177 42.247 42.059 0.019 0.000 1.258 219 L HN 0.505 nan 8.230 nan 0.000 0.513 220 G N -0.697 107.998 108.800 -0.175 0.000 2.144 220 G HA2 -0.158 3.804 3.960 0.003 0.000 0.218 220 G HA3 -0.158 3.804 3.960 0.003 0.000 0.218 220 G C 0.297 174.808 174.900 -0.648 0.000 0.988 220 G CA 0.659 45.468 45.100 -0.484 0.000 0.659 220 G HN 0.911 nan 8.290 nan 0.000 0.522 221 S N -2.225 113.328 115.700 -0.245 0.000 3.832 221 S HA -0.216 4.256 4.470 0.003 0.000 0.719 221 S C 0.674 175.204 174.600 -0.117 0.000 1.382 221 S CA 1.276 59.403 58.200 -0.122 0.000 1.406 221 S CB -0.918 62.216 63.200 -0.110 0.000 0.425 221 S HN 1.226 nan 8.310 nan 0.000 0.834 222 Q N 0.956 120.741 119.800 -0.025 0.000 2.472 222 Q HA 0.153 4.495 4.340 0.003 0.000 0.208 222 Q C 0.707 176.700 176.000 -0.011 0.000 0.958 222 Q CA 0.564 56.360 55.803 -0.013 0.000 0.932 222 Q CB -0.195 28.559 28.738 0.026 0.000 1.007 222 Q HN 0.656 nan 8.270 nan 0.000 0.508 223 R N 1.698 122.183 120.500 -0.025 0.000 3.516 223 R HA -0.152 4.190 4.340 0.003 0.000 0.271 223 R C -0.531 175.789 176.300 0.033 0.000 1.098 223 R CA 0.526 56.620 56.100 -0.010 0.000 0.732 223 R CB -1.944 28.327 30.300 -0.049 0.000 1.152 223 R HN 0.384 nan 8.270 nan 0.000 0.455 224 D N 0.940 121.389 120.400 0.082 0.000 2.417 224 D HA 0.005 4.647 4.640 0.003 0.000 0.250 224 D C 0.917 177.235 176.300 0.030 0.000 1.166 224 D CA 0.034 54.082 54.000 0.080 0.000 0.881 224 D CB 0.944 41.849 40.800 0.175 0.000 1.164 224 D HN -0.081 nan 8.370 nan 0.000 0.467 225 K N 2.669 123.057 120.400 -0.019 0.000 2.589 225 K HA -0.092 4.230 4.320 0.003 0.000 0.195 225 K C 1.710 178.216 176.600 -0.158 0.000 1.040 225 K CA 0.592 56.840 56.287 -0.065 0.000 0.950 225 K CB -0.035 32.429 32.500 -0.060 0.000 0.781 225 K HN 0.396 nan 8.250 nan 0.000 0.486 226 R N -2.213 118.150 120.500 -0.228 0.000 2.173 226 R HA -0.008 4.334 4.340 0.003 0.000 0.208 226 R C 0.773 176.528 176.300 -0.909 0.000 1.035 226 R CA 1.180 56.931 56.100 -0.581 0.000 1.004 226 R CB 0.171 30.077 30.300 -0.657 0.000 0.917 226 R HN 0.270 nan 8.270 nan 0.000 0.462 227 W N -1.574 119.615 121.300 -0.184 0.000 2.413 227 W HA 0.271 4.932 4.660 0.003 0.000 0.288 227 W C -0.497 175.825 176.519 -0.329 0.000 0.958 227 W CA -0.322 56.777 57.345 -0.410 0.000 1.333 227 W CB 0.874 29.868 29.460 -0.776 0.000 1.002 227 W HN -0.332 nan 8.180 nan 0.000 0.562 228 V N 1.947 121.875 119.914 0.024 0.000 2.417 228 V HA 0.170 4.292 4.120 0.003 0.000 0.291 228 V C -0.279 175.833 176.094 0.030 0.000 1.024 228 V CA -0.764 61.572 62.300 0.060 0.000 0.861 228 V CB 1.437 33.331 31.823 0.118 0.000 0.985 228 V HN -0.172 nan 8.190 nan 0.000 0.436 229 D N 7.605 128.028 120.400 0.039 0.000 2.434 229 D HA 0.096 4.738 4.640 0.003 0.000 0.252 229 D C -1.071 175.256 176.300 0.045 0.000 1.185 229 D CA -1.585 52.428 54.000 0.020 0.000 0.886 229 D CB 1.653 42.462 40.800 0.015 0.000 1.148 229 D HN 0.270 nan 8.370 nan 0.000 0.483 230 P HA -0.111 nan 4.420 nan 0.000 0.222 230 P C 0.436 177.757 177.300 0.034 0.000 1.147 230 P CA 0.660 63.774 63.100 0.024 0.000 0.790 230 P CB 0.381 32.082 31.700 0.002 0.000 0.780 231 N N -0.091 118.626 118.700 0.028 0.000 2.398 231 N HA -0.010 4.732 4.740 0.003 0.000 0.188 231 N C 0.592 176.127 175.510 0.043 0.000 1.122 231 N CA 0.271 53.337 53.050 0.026 0.000 0.866 231 N CB -0.241 38.251 38.487 0.008 0.000 0.970 231 N HN 0.254 nan 8.380 nan 0.000 0.462 232 S N 1.768 117.514 115.700 0.076 0.000 2.572 232 S HA 0.258 4.729 4.470 0.003 0.000 0.279 232 S C -2.431 172.267 174.600 0.163 0.000 1.341 232 S CA -1.153 57.113 58.200 0.110 0.000 1.043 232 S CB 0.805 64.123 63.200 0.196 0.000 0.887 232 S HN 0.036 nan 8.310 nan 0.000 0.516 233 P HA 0.110 nan 4.420 nan 0.000 0.267 233 P C -0.622 176.895 177.300 0.362 0.000 1.205 233 P CA -0.343 62.878 63.100 0.201 0.000 0.765 233 P CB 0.380 32.139 31.700 0.098 0.000 0.828 234 V N 5.809 125.866 119.914 0.239 0.000 2.397 234 V HA -0.068 4.054 4.120 0.003 0.000 0.262 234 V C 2.078 178.272 176.094 0.167 0.000 1.047 234 V CA 0.013 62.410 62.300 0.162 0.000 1.003 234 V CB 0.136 32.005 31.823 0.076 0.000 1.037 234 V HN 0.536 nan 8.190 nan 0.000 0.480 235 L N 5.837 127.130 121.223 0.116 0.000 1.997 235 L HA -0.183 4.159 4.340 0.003 0.000 0.216 235 L C 1.887 178.693 176.870 -0.106 0.000 1.074 235 L CA 2.102 56.875 54.840 -0.112 0.000 0.763 235 L CB -0.261 41.655 42.059 -0.238 0.000 0.890 235 L HN 0.606 nan 8.230 nan 0.000 0.434 236 L N -0.800 120.384 121.223 -0.065 0.000 2.633 236 L HA -0.104 4.237 4.340 0.003 0.000 0.235 236 L C 1.588 178.454 176.870 -0.006 0.000 1.163 236 L CA 0.592 55.409 54.840 -0.038 0.000 0.859 236 L CB -0.496 41.545 42.059 -0.030 0.000 0.973 236 L HN 0.436 nan 8.230 nan 0.000 0.451 237 E N -0.736 119.475 120.200 0.019 0.000 2.526 237 E HA -0.006 4.346 4.350 0.003 0.000 0.208 237 E C 0.031 176.667 176.600 0.059 0.000 0.997 237 E CA -0.272 56.151 56.400 0.039 0.000 0.961 237 E CB 0.475 30.206 29.700 0.053 0.000 1.030 237 E HN 0.292 nan 8.360 nan 0.000 0.483 238 D N 1.137 121.573 120.400 0.060 0.000 2.493 238 D HA -0.037 4.605 4.640 0.003 0.000 0.240 238 D C -1.601 174.735 176.300 0.060 0.000 1.142 238 D CA -1.378 52.679 54.000 0.094 0.000 0.872 238 D CB 1.173 42.008 40.800 0.059 0.000 1.173 238 D HN -0.143 nan 8.370 nan 0.000 0.467 239 P HA -0.167 nan 4.420 nan 0.000 0.215 239 P C 1.323 178.646 177.300 0.037 0.000 1.153 239 P CA 0.509 63.636 63.100 0.046 0.000 0.853 239 P CB 0.194 31.922 31.700 0.046 0.000 0.788 240 V N -0.555 119.384 119.914 0.042 0.000 2.358 240 V HA -0.195 3.926 4.120 0.003 0.000 0.246 240 V C 2.480 178.587 176.094 0.021 0.000 1.047 240 V CA 1.507 63.826 62.300 0.031 0.000 1.035 240 V CB -1.168 30.673 31.823 0.031 0.000 0.658 240 V HN 0.061 nan 8.190 nan 0.000 0.452 241 L N -0.860 120.367 121.223 0.007 0.000 2.046 241 L HA -0.209 4.133 4.340 0.003 0.000 0.208 241 L C 2.634 179.511 176.870 0.013 0.000 1.077 241 L CA 1.570 56.407 54.840 -0.004 0.000 0.747 241 L CB -0.725 41.313 42.059 -0.035 0.000 0.896 241 L HN 0.395 nan 8.230 nan 0.000 0.432 242 C N -0.276 119.032 119.300 0.014 0.000 2.425 242 C HA -0.104 4.357 4.460 0.003 0.000 0.277 242 C C 3.121 178.121 174.990 0.016 0.000 1.280 242 C CA 0.655 59.681 59.018 0.013 0.000 1.744 242 C CB -0.995 26.754 27.740 0.015 0.000 1.989 242 C HN 0.607 nan 8.230 nan 0.000 0.491 243 A N 0.229 123.062 122.820 0.021 0.000 1.930 243 A HA -0.059 4.263 4.320 0.003 0.000 0.217 243 A C 2.094 179.697 177.584 0.031 0.000 1.175 243 A CA 1.301 53.349 52.037 0.019 0.000 0.627 243 A CB -0.537 18.475 19.000 0.020 0.000 0.815 243 A HN 0.611 nan 8.150 nan 0.000 0.443 244 L N -0.937 120.321 121.223 0.059 0.000 2.156 244 L HA -0.133 4.209 4.340 0.003 0.000 0.208 244 L C 3.044 180.003 176.870 0.148 0.000 1.095 244 L CA 0.780 55.701 54.840 0.135 0.000 0.770 244 L CB -0.472 41.675 42.059 0.146 0.000 0.914 244 L HN 0.451 nan 8.230 nan 0.000 0.439 245 A N 0.389 123.242 122.820 0.055 0.000 1.855 245 A HA -0.228 4.094 4.320 0.003 0.000 0.215 245 A C 2.286 179.862 177.584 -0.013 0.000 1.191 245 A CA 1.725 53.763 52.037 0.002 0.000 0.613 245 A CB -0.338 18.656 19.000 -0.010 0.000 0.829 245 A HN 0.206 nan 8.150 nan 0.000 0.442 246 K N -0.027 120.368 120.400 -0.009 0.000 2.063 246 K HA -0.177 4.145 4.320 0.003 0.000 0.208 246 K C 2.154 178.727 176.600 -0.045 0.000 1.048 246 K CA 1.896 58.169 56.287 -0.024 0.000 0.928 246 K CB -0.156 32.334 32.500 -0.016 0.000 0.713 246 K HN 0.583 nan 8.250 nan 0.000 0.442 247 K N 0.002 120.369 120.400 -0.055 0.000 2.057 247 K HA -0.162 4.160 4.320 0.003 0.000 0.207 247 K C 1.398 177.859 176.600 -0.232 0.000 1.049 247 K CA 1.450 57.650 56.287 -0.145 0.000 0.931 247 K CB -0.014 32.373 32.500 -0.188 0.000 0.714 247 K HN 0.333 nan 8.250 nan 0.000 0.440 248 H N 0.388 119.394 119.070 -0.106 0.000 2.539 248 H HA 0.120 4.678 4.556 0.003 0.000 0.269 248 H C -0.153 175.040 175.328 -0.226 0.000 0.980 248 H CA 0.424 56.364 56.048 -0.179 0.000 1.152 248 H CB 0.456 30.029 29.762 -0.316 0.000 1.407 248 H HN 0.147 nan 8.280 nan 0.000 0.564 249 K N 0.977 121.331 120.400 -0.077 0.000 3.162 249 K HA -0.172 4.150 4.320 0.003 0.000 0.268 249 K C 0.148 176.669 176.600 -0.132 0.000 1.062 249 K CA 0.291 56.528 56.287 -0.083 0.000 0.769 249 K CB -0.357 32.106 32.500 -0.062 0.000 1.274 249 K HN 0.229 nan 8.250 nan 0.000 0.478 250 R N -1.023 119.376 120.500 -0.168 0.000 3.474 250 R HA 0.521 4.863 4.340 0.003 0.000 0.224 250 R C 0.283 176.521 176.300 -0.104 0.000 1.554 250 R CA 0.054 56.030 56.100 -0.207 0.000 0.952 250 R CB 0.195 30.199 30.300 -0.493 0.000 1.691 250 R HN 0.280 nan 8.270 nan 0.000 0.512 251 T N -2.031 112.477 114.554 -0.076 0.000 2.906 251 T HA 0.393 4.745 4.350 0.003 0.000 0.295 251 T C -2.324 172.375 174.700 -0.002 0.000 1.075 251 T CA -1.839 60.248 62.100 -0.022 0.000 1.005 251 T CB 2.582 71.453 68.868 0.005 0.000 1.136 251 T HN 0.030 nan 8.240 nan 0.000 0.498 252 P HA -0.081 nan 4.420 nan 0.000 0.216 252 P C 1.681 178.994 177.300 0.021 0.000 1.153 252 P CA 1.776 64.881 63.100 0.008 0.000 0.858 252 P CB -0.262 31.437 31.700 -0.003 0.000 0.789 253 A N -0.729 122.109 122.820 0.029 0.000 1.877 253 A HA -0.181 4.141 4.320 0.003 0.000 0.216 253 A C 2.082 179.711 177.584 0.076 0.000 1.186 253 A CA 1.482 53.547 52.037 0.046 0.000 0.620 253 A CB -1.626 17.407 19.000 0.054 0.000 0.822 253 A HN 0.075 nan 8.150 nan 0.000 0.443 254 L N -0.079 121.200 121.223 0.095 0.000 2.131 254 L HA -0.117 4.225 4.340 0.003 0.000 0.210 254 L C 2.312 179.336 176.870 0.256 0.000 1.092 254 L CA 1.211 56.155 54.840 0.173 0.000 0.759 254 L CB -0.827 41.346 42.059 0.190 0.000 0.903 254 L HN 0.322 nan 8.230 nan 0.000 0.435 255 I N -0.588 120.092 120.570 0.183 0.000 2.202 255 I HA -0.198 3.973 4.170 0.003 0.000 0.242 255 I C 2.630 178.826 176.117 0.132 0.000 1.091 255 I CA 1.354 62.764 61.300 0.183 0.000 1.368 255 I CB -1.600 36.452 38.000 0.087 0.000 1.058 255 I HN 0.166 nan 8.210 nan 0.000 0.410 256 A N 0.928 123.802 122.820 0.089 0.000 1.933 256 A HA -0.154 4.168 4.320 0.003 0.000 0.218 256 A C 2.420 180.086 177.584 0.138 0.000 1.175 256 A CA 1.325 53.423 52.037 0.101 0.000 0.628 256 A CB -0.766 18.267 19.000 0.055 0.000 0.814 256 A HN 0.394 nan 8.150 nan 0.000 0.444 257 L N -1.552 119.719 121.223 0.080 0.000 2.044 257 L HA -0.113 4.229 4.340 0.003 0.000 0.205 257 L C 2.844 179.679 176.870 -0.058 0.000 1.075 257 L CA 0.973 55.822 54.840 0.015 0.000 0.747 257 L CB -0.461 41.592 42.059 -0.011 0.000 0.903 257 L HN 0.236 nan 8.230 nan 0.000 0.435 258 R N -0.263 120.190 120.500 -0.078 0.000 2.105 258 R HA -0.226 4.116 4.340 0.003 0.000 0.239 258 R C 2.183 178.429 176.300 -0.090 0.000 1.135 258 R CA 1.643 57.613 56.100 -0.217 0.000 0.967 258 R CB -0.888 29.200 30.300 -0.354 0.000 0.861 258 R HN 0.412 nan 8.270 nan 0.000 0.442 259 Y N 1.613 121.857 120.300 -0.093 0.000 2.114 259 Y HA -0.321 4.231 4.550 0.003 0.000 0.282 259 Y C 2.267 178.130 175.900 -0.062 0.000 1.165 259 Y CA 1.843 59.909 58.100 -0.056 0.000 1.148 259 Y CB 0.016 38.466 38.460 -0.016 0.000 0.972 259 Y HN 0.075 nan 8.280 nan 0.000 0.504 260 Q N 0.529 120.211 119.800 -0.198 0.000 2.050 260 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 260 Q C 2.474 178.332 176.000 -0.236 0.000 0.980 260 Q CA 1.832 57.465 55.803 -0.284 0.000 0.840 260 Q CB -0.693 27.974 28.738 -0.119 0.000 0.898 260 Q HN 0.596 nan 8.270 nan 0.000 0.424 261 L N 0.714 121.825 121.223 -0.187 0.000 2.042 261 L HA -0.231 4.111 4.340 0.003 0.000 0.210 261 L C 2.354 179.131 176.870 -0.155 0.000 1.076 261 L CA 1.390 56.129 54.840 -0.168 0.000 0.749 261 L CB -0.519 41.408 42.059 -0.220 0.000 0.893 261 L HN 0.317 nan 8.230 nan 0.000 0.432 262 Q N 0.068 119.764 119.800 -0.174 0.000 2.472 262 Q HA -0.104 4.238 4.340 0.003 0.000 0.208 262 Q C 1.414 177.324 176.000 -0.150 0.000 0.958 262 Q CA 0.505 56.226 55.803 -0.137 0.000 0.932 262 Q CB 0.144 28.819 28.738 -0.106 0.000 1.007 262 Q HN 0.606 nan 8.270 nan 0.000 0.508 263 R N -1.389 118.976 120.500 -0.224 0.000 2.546 263 R HA 0.283 4.625 4.340 0.003 0.000 0.320 263 R C 0.711 176.911 176.300 -0.167 0.000 1.021 263 R CA 0.510 56.477 56.100 -0.222 0.000 1.088 263 R CB 0.318 30.394 30.300 -0.374 0.000 1.278 263 R HN 0.081 nan 8.270 nan 0.000 0.557 264 G N 0.896 109.616 108.800 -0.133 0.000 2.148 264 G HA2 -0.250 3.712 3.960 0.003 0.000 0.254 264 G HA3 -0.250 3.712 3.960 0.003 0.000 0.254 264 G C -0.070 174.772 174.900 -0.096 0.000 0.981 264 G CA 0.183 45.226 45.100 -0.096 0.000 0.670 264 G HN 0.193 nan 8.290 nan 0.000 0.528 265 V N 0.954 120.794 119.914 -0.125 0.000 2.394 265 V HA 0.524 4.646 4.120 0.003 0.000 0.282 265 V C 0.981 177.029 176.094 -0.078 0.000 1.031 265 V CA -0.809 61.427 62.300 -0.107 0.000 0.881 265 V CB 1.815 33.552 31.823 -0.143 0.000 0.982 265 V HN 0.206 nan 8.190 nan 0.000 0.451 266 V N 5.836 125.723 119.914 -0.044 0.000 2.555 266 V HA 0.245 4.367 4.120 0.003 0.000 0.286 266 V C 0.161 176.239 176.094 -0.026 0.000 1.044 266 V CA 0.101 62.390 62.300 -0.018 0.000 1.026 266 V CB 1.617 33.452 31.823 0.019 0.000 0.981 266 V HN 0.612 nan 8.190 nan 0.000 0.480 267 V N 7.054 126.950 119.914 -0.031 0.000 2.555 267 V HA 0.566 4.688 4.120 0.003 0.000 0.302 267 V C -0.654 175.437 176.094 -0.004 0.000 1.038 267 V CA -0.591 61.699 62.300 -0.015 0.000 0.887 267 V CB 1.814 33.624 31.823 -0.021 0.000 0.991 267 V HN 0.659 nan 8.190 nan 0.000 0.434 268 L N 5.252 126.489 121.223 0.024 0.000 2.344 268 L HA 0.928 5.269 4.340 0.003 0.000 0.272 268 L C 0.158 177.080 176.870 0.087 0.000 1.035 268 L CA -0.135 54.725 54.840 0.032 0.000 0.807 268 L CB 1.629 43.707 42.059 0.032 0.000 1.237 268 L HN 0.862 nan 8.230 nan 0.000 0.442 269 A N 2.979 125.863 122.820 0.107 0.000 2.442 269 A HA 0.539 4.861 4.320 0.003 0.000 0.284 269 A C -0.981 176.598 177.584 -0.008 0.000 1.058 269 A CA -0.709 51.400 52.037 0.120 0.000 0.738 269 A CB 1.100 20.256 19.000 0.260 0.000 1.242 269 A HN 0.461 nan 8.150 nan 0.000 0.421 270 K N 1.441 121.800 120.400 -0.068 0.000 2.156 270 K HA 0.730 5.051 4.320 0.003 0.000 0.271 270 K C -0.998 175.601 176.600 -0.001 0.000 0.995 270 K CA -0.024 56.145 56.287 -0.197 0.000 0.890 270 K CB 1.441 33.836 32.500 -0.174 0.000 1.073 270 K HN 0.806 nan 8.250 nan 0.000 0.454 271 S N 3.951 119.718 115.700 0.112 0.000 2.584 271 S HA 0.328 4.800 4.470 0.003 0.000 0.280 271 S C -1.319 173.545 174.600 0.441 0.000 1.162 271 S CA -0.558 57.796 58.200 0.257 0.000 0.951 271 S CB 0.472 63.817 63.200 0.243 0.000 1.108 271 S HN 0.622 nan 8.310 nan 0.000 0.464 272 Y N 3.244 123.592 120.300 0.080 0.000 2.720 272 Y HA 0.382 4.934 4.550 0.003 0.000 0.277 272 Y C 0.908 176.845 175.900 0.062 0.000 1.144 272 Y CA -0.507 57.643 58.100 0.082 0.000 1.221 272 Y CB 0.556 39.030 38.460 0.024 0.000 1.163 272 Y HN 0.571 nan 8.280 nan 0.000 0.537 273 N N 1.499 120.308 118.700 0.182 0.000 2.443 273 N HA 0.013 4.755 4.740 0.003 0.000 0.269 273 N C 0.725 176.285 175.510 0.084 0.000 0.985 273 N CA 0.090 53.208 53.050 0.113 0.000 0.921 273 N CB 1.382 39.930 38.487 0.103 0.000 1.195 273 N HN 0.440 nan 8.380 nan 0.000 0.492 274 E N 2.480 122.709 120.200 0.049 0.000 2.097 274 E HA -0.241 4.110 4.350 0.003 0.000 0.196 274 E C 0.764 177.393 176.600 0.049 0.000 1.000 274 E CA 1.526 57.945 56.400 0.031 0.000 0.804 274 E CB 0.356 30.064 29.700 0.014 0.000 0.740 274 E HN 0.581 nan 8.360 nan 0.000 0.454 275 Q N 0.175 120.007 119.800 0.053 0.000 2.079 275 Q HA -0.122 4.220 4.340 0.003 0.000 0.200 275 Q C 2.240 178.286 176.000 0.077 0.000 0.974 275 Q CA 1.335 57.172 55.803 0.056 0.000 0.840 275 Q CB -0.241 28.525 28.738 0.046 0.000 0.898 275 Q HN 0.232 nan 8.270 nan 0.000 0.430 276 R N 0.018 120.572 120.500 0.091 0.000 2.115 276 R HA 0.041 4.383 4.340 0.003 0.000 0.230 276 R C 2.324 178.723 176.300 0.165 0.000 1.111 276 R CA 0.671 56.841 56.100 0.116 0.000 0.976 276 R CB -0.214 30.154 30.300 0.114 0.000 0.870 276 R HN 0.217 nan 8.270 nan 0.000 0.445 277 I N 0.242 120.912 120.570 0.165 0.000 2.252 277 I HA -0.265 3.907 4.170 0.003 0.000 0.245 277 I C 2.118 178.385 176.117 0.249 0.000 1.102 277 I CA 1.356 62.788 61.300 0.221 0.000 1.385 277 I CB -0.114 37.932 38.000 0.078 0.000 1.064 277 I HN 0.116 nan 8.210 nan 0.000 0.414 278 R N 0.032 120.620 120.500 0.146 0.000 2.115 278 R HA -0.178 4.164 4.340 0.003 0.000 0.230 278 R C 2.262 178.628 176.300 0.110 0.000 1.111 278 R CA 1.011 57.180 56.100 0.114 0.000 0.976 278 R CB -0.253 30.089 30.300 0.071 0.000 0.870 278 R HN 0.470 nan 8.270 nan 0.000 0.445 279 Q N 0.710 120.579 119.800 0.115 0.000 2.096 279 Q HA -0.097 4.245 4.340 0.003 0.000 0.197 279 Q C 1.212 177.281 176.000 0.115 0.000 0.964 279 Q CA 1.088 56.950 55.803 0.099 0.000 0.838 279 Q CB 0.127 28.916 28.738 0.086 0.000 0.906 279 Q HN 0.238 nan 8.270 nan 0.000 0.444 280 N N 0.818 119.616 118.700 0.163 0.000 2.348 280 N HA -0.139 4.603 4.740 0.003 0.000 0.185 280 N C 1.710 177.252 175.510 0.052 0.000 1.019 280 N CA 1.414 54.565 53.050 0.169 0.000 0.880 280 N CB -0.278 38.409 38.487 0.332 0.000 0.965 280 N HN 0.350 nan 8.380 nan 0.000 0.437 281 V N -1.934 117.985 119.914 0.008 0.000 3.380 281 V HA -0.009 4.113 4.120 0.003 0.000 0.268 281 V C 1.632 177.761 176.094 0.058 0.000 1.168 281 V CA 0.822 63.076 62.300 -0.078 0.000 1.156 281 V CB -0.701 31.063 31.823 -0.099 0.000 0.785 281 V HN 0.110 nan 8.190 nan 0.000 0.487 282 Q N 0.057 119.902 119.800 0.075 0.000 2.500 282 Q HA -0.006 4.336 4.340 0.003 0.000 0.213 282 Q C 2.221 178.303 176.000 0.136 0.000 0.974 282 Q CA 1.117 56.999 55.803 0.131 0.000 0.918 282 Q CB -0.019 28.805 28.738 0.142 0.000 0.980 282 Q HN 0.608 nan 8.270 nan 0.000 0.505 283 V N -0.011 119.879 119.914 -0.040 0.000 2.794 283 V HA -0.237 3.885 4.120 0.003 0.000 0.260 283 V C 1.029 176.809 176.094 -0.523 0.000 1.103 283 V CA 1.654 63.771 62.300 -0.305 0.000 1.125 283 V CB -0.318 31.201 31.823 -0.506 0.000 0.702 283 V HN 0.350 nan 8.190 nan 0.000 0.494 284 F N -0.369 119.514 119.950 -0.111 0.000 2.727 284 F HA 0.219 4.748 4.527 0.003 0.000 0.302 284 F C 2.053 177.811 175.800 -0.069 0.000 1.097 284 F CA 0.274 58.201 58.000 -0.121 0.000 1.330 284 F CB 0.115 39.060 39.000 -0.091 0.000 1.084 284 F HN 0.210 nan 8.300 nan 0.000 0.578 285 E N 0.073 120.364 120.200 0.152 0.000 2.478 285 E HA 0.046 4.398 4.350 0.003 0.000 0.194 285 E C -0.151 176.600 176.600 0.252 0.000 1.045 285 E CA 0.221 56.736 56.400 0.192 0.000 0.868 285 E CB 0.249 30.075 29.700 0.210 0.000 0.885 285 E HN 0.410 nan 8.360 nan 0.000 0.505 286 F N -0.067 119.893 119.950 0.017 0.000 2.715 286 F HA 0.507 5.035 4.527 0.003 0.000 0.318 286 F C -1.520 174.265 175.800 -0.025 0.000 1.141 286 F CA -1.494 56.511 58.000 0.009 0.000 0.950 286 F CB 1.026 40.030 39.000 0.006 0.000 1.374 286 F HN -0.286 nan 8.300 nan 0.000 0.477 287 Q N 1.239 121.070 119.800 0.052 0.000 2.389 287 Q HA 0.717 5.059 4.340 0.003 0.000 0.277 287 Q C -2.230 173.798 176.000 0.047 0.000 1.082 287 Q CA -0.846 54.898 55.803 -0.098 0.000 0.810 287 Q CB 2.572 31.300 28.738 -0.017 0.000 1.374 287 Q HN 0.875 nan 8.270 nan 0.000 0.422 288 L N 1.977 123.179 121.223 -0.036 0.000 2.343 288 L HA 0.599 4.941 4.340 0.003 0.000 0.275 288 L C 0.440 177.377 176.870 0.111 0.000 1.056 288 L CA -0.864 54.003 54.840 0.046 0.000 0.804 288 L CB 1.740 43.817 42.059 0.031 0.000 1.203 288 L HN 0.964 nan 8.230 nan 0.000 0.440 289 T N -1.230 113.428 114.554 0.173 0.000 2.816 289 T HA 0.339 4.691 4.350 0.003 0.000 0.282 289 T C 1.188 175.945 174.700 0.095 0.000 0.993 289 T CA -0.136 62.038 62.100 0.123 0.000 0.994 289 T CB 1.452 70.394 68.868 0.122 0.000 1.025 289 T HN 0.647 nan 8.240 nan 0.000 0.529 290 A N 0.811 123.674 122.820 0.071 0.000 1.940 290 A HA -0.099 4.223 4.320 0.003 0.000 0.219 290 A C 2.131 179.756 177.584 0.068 0.000 1.176 290 A CA 1.858 53.931 52.037 0.061 0.000 0.631 290 A CB -1.055 17.972 19.000 0.045 0.000 0.814 290 A HN 0.947 nan 8.150 nan 0.000 0.446 291 E N 0.385 120.626 120.200 0.068 0.000 2.106 291 E HA -0.130 4.222 4.350 0.003 0.000 0.192 291 E C 1.493 178.139 176.600 0.077 0.000 0.984 291 E CA 1.192 57.630 56.400 0.064 0.000 0.806 291 E CB -0.221 29.512 29.700 0.055 0.000 0.750 291 E HN 0.540 nan 8.360 nan 0.000 0.458 292 D N 0.078 120.539 120.400 0.102 0.000 2.097 292 D HA -0.123 4.519 4.640 0.003 0.000 0.195 292 D C 1.830 178.191 176.300 0.103 0.000 0.989 292 D CA 0.981 55.053 54.000 0.121 0.000 0.827 292 D CB -0.104 40.807 40.800 0.186 0.000 0.966 292 D HN 0.112 nan 8.370 nan 0.000 0.456 293 M N 0.553 120.227 119.600 0.123 0.000 2.108 293 M HA -0.136 4.346 4.480 0.003 0.000 0.261 293 M C 2.013 178.399 176.300 0.144 0.000 1.066 293 M CA 1.288 56.694 55.300 0.176 0.000 1.107 293 M CB -0.741 31.956 32.600 0.161 0.000 1.356 293 M HN -0.011 nan 8.290 nan 0.000 0.406 294 K N -0.015 120.444 120.400 0.098 0.000 2.097 294 K HA -0.059 4.263 4.320 0.003 0.000 0.206 294 K C 2.107 178.737 176.600 0.050 0.000 1.049 294 K CA 1.400 57.732 56.287 0.075 0.000 0.933 294 K CB -0.232 32.303 32.500 0.058 0.000 0.717 294 K HN 0.307 nan 8.250 nan 0.000 0.442 295 A N 1.216 124.060 122.820 0.040 0.000 1.902 295 A HA -0.148 4.173 4.320 0.003 0.000 0.217 295 A C 2.086 179.659 177.584 -0.019 0.000 1.181 295 A CA 1.333 53.382 52.037 0.020 0.000 0.623 295 A CB -0.550 18.468 19.000 0.029 0.000 0.818 295 A HN 0.184 nan 8.150 nan 0.000 0.443 296 I N -0.183 120.341 120.570 -0.078 0.000 2.252 296 I HA -0.201 3.971 4.170 0.003 0.000 0.245 296 I C 1.707 177.678 176.117 -0.244 0.000 1.102 296 I CA 1.234 62.375 61.300 -0.265 0.000 1.385 296 I CB -0.459 37.188 38.000 -0.588 0.000 1.064 296 I HN 0.196 nan 8.210 nan 0.000 0.414 297 D N 1.161 121.517 120.400 -0.073 0.000 2.182 297 D HA -0.152 4.490 4.640 0.003 0.000 0.201 297 D C 2.165 178.493 176.300 0.048 0.000 0.986 297 D CA 1.546 55.585 54.000 0.065 0.000 0.847 297 D CB -0.475 40.402 40.800 0.128 0.000 0.942 297 D HN 0.417 nan 8.370 nan 0.000 0.467 298 G N -0.173 108.645 108.800 0.030 0.000 2.776 298 G HA2 -0.114 3.848 3.960 0.003 0.000 0.209 298 G HA3 -0.114 3.848 3.960 0.003 0.000 0.209 298 G C 1.325 176.258 174.900 0.055 0.000 1.145 298 G CA -0.020 45.104 45.100 0.040 0.000 0.791 298 G HN 0.161 nan 8.290 nan 0.000 0.530 299 L N 0.239 121.503 121.223 0.068 0.000 2.509 299 L HA 0.241 4.582 4.340 0.003 0.000 0.222 299 L C 0.750 177.752 176.870 0.220 0.000 1.123 299 L CA -0.323 54.613 54.840 0.159 0.000 0.856 299 L CB -0.236 41.931 42.059 0.180 0.000 0.985 299 L HN 0.047 nan 8.230 nan 0.000 0.456 300 D N 1.112 121.608 120.400 0.161 0.000 2.533 300 D HA -0.047 4.595 4.640 0.003 0.000 0.236 300 D C 1.201 177.555 176.300 0.091 0.000 1.137 300 D CA 0.511 54.612 54.000 0.168 0.000 0.867 300 D CB 0.517 41.401 40.800 0.139 0.000 1.170 300 D HN 0.292 nan 8.370 nan 0.000 0.474 301 R N 2.156 122.695 120.500 0.065 0.000 2.534 301 R HA 0.143 4.485 4.340 0.003 0.000 0.438 301 R C -0.213 176.018 176.300 -0.116 0.000 0.913 301 R CA -0.573 55.497 56.100 -0.050 0.000 1.130 301 R CB -0.633 29.579 30.300 -0.147 0.000 1.611 301 R HN 0.341 nan 8.270 nan 0.000 0.571 302 N N 1.356 119.986 118.700 -0.116 0.000 2.708 302 N HA -0.196 4.546 4.740 0.003 0.000 0.251 302 N C -0.661 174.423 175.510 -0.710 0.000 1.017 302 N CA 0.940 53.676 53.050 -0.522 0.000 0.742 302 N CB -0.533 37.717 38.487 -0.396 0.000 0.943 302 N HN 0.351 nan 8.380 nan 0.000 0.539 303 L N 1.402 122.421 121.223 -0.340 0.000 2.281 303 L HA 0.256 4.598 4.340 0.003 0.000 0.285 303 L C 0.207 177.034 176.870 -0.071 0.000 1.074 303 L CA -0.384 54.321 54.840 -0.224 0.000 0.817 303 L CB 0.577 42.537 42.059 -0.165 0.000 1.168 303 L HN 0.136 nan 8.230 nan 0.000 0.434 304 H N 3.880 122.855 119.070 -0.158 0.000 2.541 304 H HA 0.281 4.838 4.556 0.003 0.000 0.316 304 H C -0.305 175.101 175.328 0.132 0.000 1.043 304 H CA -0.212 55.935 56.048 0.165 0.000 1.232 304 H CB 0.629 30.491 29.762 0.166 0.000 1.406 304 H HN 0.682 nan 8.280 nan 0.000 0.469 305 Y N 3.769 124.224 120.300 0.259 0.000 2.220 305 Y HA -0.027 4.525 4.550 0.003 0.000 0.291 305 Y C 0.863 176.735 175.900 -0.047 0.000 1.129 305 Y CA 0.910 59.075 58.100 0.109 0.000 1.161 305 Y CB -0.213 38.377 38.460 0.218 0.000 0.997 305 Y HN 0.554 nan 8.280 nan 0.000 0.522 306 F N 1.653 121.555 119.950 -0.081 0.000 2.484 306 F HA 0.113 4.641 4.527 0.003 0.000 0.360 306 F C 0.459 176.115 175.800 -0.239 0.000 1.101 306 F CA -0.829 57.153 58.000 -0.029 0.000 1.251 306 F CB 0.284 39.417 39.000 0.221 0.000 1.132 306 F HN -0.093 nan 8.300 nan 0.000 0.570 307 N N 2.549 121.060 118.700 -0.315 0.000 2.415 307 N HA 0.095 4.837 4.740 0.003 0.000 0.250 307 N C -0.072 175.627 175.510 0.315 0.000 1.127 307 N CA 0.180 53.212 53.050 -0.031 0.000 0.945 307 N CB 0.483 38.949 38.487 -0.035 0.000 1.196 307 N HN 0.533 nan 8.380 nan 0.000 0.499 308 S N 1.299 117.278 115.700 0.466 0.000 2.557 308 S HA 0.084 4.556 4.470 0.003 0.000 0.223 308 S C 0.817 175.700 174.600 0.471 0.000 0.969 308 S CA -0.426 58.148 58.200 0.624 0.000 0.927 308 S CB 0.208 63.677 63.200 0.448 0.000 0.806 308 S HN 0.432 nan 8.310 nan 0.000 0.489 309 D N 3.362 123.928 120.400 0.277 0.000 2.172 309 D HA -0.144 4.498 4.640 0.003 0.000 0.196 309 D C 2.150 178.484 176.300 0.057 0.000 0.999 309 D CA 1.855 55.938 54.000 0.138 0.000 0.856 309 D CB -0.427 40.425 40.800 0.087 0.000 0.934 309 D HN 0.671 nan 8.370 nan 0.000 0.453 310 S N -0.780 114.965 115.700 0.076 0.000 2.474 310 S HA -0.102 4.370 4.470 0.003 0.000 0.235 310 S C 1.588 176.091 174.600 -0.162 0.000 0.997 310 S CA 0.398 58.550 58.200 -0.081 0.000 0.949 310 S CB -0.567 62.541 63.200 -0.154 0.000 0.766 310 S HN 0.219 nan 8.310 nan 0.000 0.517 311 F N 1.201 121.228 119.950 0.128 0.000 2.695 311 F HA 0.547 5.076 4.527 0.003 0.000 0.303 311 F C 2.318 177.879 175.800 -0.398 0.000 1.091 311 F CA -0.139 57.916 58.000 0.091 0.000 1.300 311 F CB -0.189 38.931 39.000 0.200 0.000 1.071 311 F HN 0.239 nan 8.300 nan 0.000 0.578 312 A N 0.374 122.844 122.820 -0.584 0.000 1.948 312 A HA -0.278 4.044 4.320 0.003 0.000 0.220 312 A C 2.371 179.720 177.584 -0.391 0.000 1.177 312 A CA 2.398 53.816 52.037 -1.031 0.000 0.636 312 A CB -1.027 17.710 19.000 -0.439 0.000 0.815 312 A HN 0.402 nan 8.150 nan 0.000 0.449 313 S N -1.374 114.292 115.700 -0.056 0.000 2.489 313 S HA -0.067 4.404 4.470 0.003 0.000 0.228 313 S C 0.961 175.670 174.600 0.182 0.000 0.995 313 S CA 0.165 58.428 58.200 0.106 0.000 0.934 313 S CB -0.635 62.667 63.200 0.171 0.000 0.771 313 S HN 0.636 nan 8.310 nan 0.000 0.522 314 H N 3.890 122.959 119.070 -0.002 0.000 3.070 314 H HA 0.114 4.671 4.556 0.003 0.000 0.313 314 H C -1.801 173.472 175.328 -0.093 0.000 0.997 314 H CA -1.018 54.826 56.048 -0.339 0.000 1.438 314 H CB 1.014 30.349 29.762 -0.712 0.000 1.455 314 H HN 0.078 nan 8.280 nan 0.000 0.575 315 P HA -0.133 nan 4.420 nan 0.000 0.218 315 P C 0.712 178.096 177.300 0.141 0.000 1.146 315 P CA 1.197 64.322 63.100 0.042 0.000 0.813 315 P CB 0.391 32.061 31.700 -0.051 0.000 0.778 316 N N -1.997 116.912 118.700 0.349 0.000 2.279 316 N HA 0.018 4.760 4.740 0.003 0.000 0.226 316 N C -0.322 175.171 175.510 -0.029 0.000 1.126 316 N CA -0.328 52.756 53.050 0.057 0.000 0.846 316 N CB -0.484 37.962 38.487 -0.069 0.000 1.050 316 N HN 0.264 nan 8.380 nan 0.000 0.502 317 Y N 3.004 123.284 120.300 -0.033 0.000 2.745 317 Y HA 0.016 4.567 4.550 0.003 0.000 0.335 317 Y C -1.105 174.761 175.900 -0.057 0.000 1.212 317 Y CA -1.084 57.015 58.100 -0.001 0.000 1.535 317 Y CB 1.006 39.538 38.460 0.120 0.000 1.220 317 Y HN 0.147 nan 8.280 nan 0.000 0.531 318 P HA -0.040 nan 4.420 nan 0.000 0.255 318 P C -0.056 176.867 177.300 -0.627 0.000 1.248 318 P CA 0.935 63.718 63.100 -0.528 0.000 0.807 318 P CB 0.068 31.413 31.700 -0.593 0.000 1.150 319 Y N -0.293 119.579 120.300 -0.715 0.000 2.466 319 Y HA 0.113 4.664 4.550 0.003 0.000 0.272 319 Y C 2.317 178.080 175.900 -0.229 0.000 1.169 319 Y CA 0.353 58.159 58.100 -0.490 0.000 1.285 319 Y CB -0.381 37.717 38.460 -0.603 0.000 1.078 319 Y HN -0.057 nan 8.280 nan 0.000 0.523 320 S N -0.991 114.691 115.700 -0.030 0.000 2.436 320 S HA -0.048 4.424 4.470 0.003 0.000 0.228 320 S C 0.329 174.938 174.600 0.015 0.000 1.014 320 S CA 0.385 58.635 58.200 0.084 0.000 0.950 320 S CB -0.051 63.240 63.200 0.151 0.000 0.784 320 S HN 0.281 nan 8.310 nan 0.000 0.504 321 D N 1.248 121.615 120.400 -0.055 0.000 2.354 321 D HA 0.137 4.778 4.640 0.003 0.000 0.247 321 D C 1.193 177.465 176.300 -0.048 0.000 1.138 321 D CA -0.302 53.645 54.000 -0.087 0.000 0.958 321 D CB 0.506 41.197 40.800 -0.181 0.000 1.144 321 D HN 0.134 nan 8.370 nan 0.000 0.458 322 E N 0.205 120.380 120.200 -0.043 0.000 2.070 322 E HA -0.202 4.150 4.350 0.003 0.000 0.197 322 E C -0.284 176.427 176.600 0.186 0.000 1.004 322 E CA 1.512 57.957 56.400 0.075 0.000 0.805 322 E CB 0.190 29.959 29.700 0.114 0.000 0.744 322 E HN 0.581 nan 8.360 nan 0.000 0.451 323 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 323 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 323 Y CA 0.000 58.042 58.100 -0.096 0.000 1.940 323 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758