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 2dpl_1_B DATA FIRST_RESID 6 DATA SEQUENCE FVEEKVREIR ETVGDSKAII ALSGGVDSST AAVLAHKAIG DRLHAVFVNT DATA SEQUENCE GFLRKGEPEF VVKTFRDEFG MNLHYVDAQD RFFSALKGVT DPEEKRKIIG DATA SEQUENCE RVFIEVFEEV AKKIGAEYLI QGTIXXXXXX XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE KLIEPLRDLY KDEVRELAKF LGLPEKIYNR MPFPGPGLAV RVIGEVTPEK DATA SEQUENCE IRIVREANAI VEEEVERAGL RPWQAFAVLL GVKTVGVQGD IRAYKETIAV DATA SEQUENCE RIVESIDGMT ANAMNVPWEV LQRIAFRITS EIPEVGRVLY DITNKPPATI DATA SEQUENCE EFE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.835 175.800 0.058 0.000 0.967 6 F CA 0.000 58.013 58.000 0.021 0.000 1.383 6 F CB 0.000 39.000 39.000 0.000 0.000 1.145 7 V N 1.820 121.769 119.914 0.058 0.000 2.295 7 V HA -0.266 3.856 4.120 0.005 0.000 0.246 7 V C 2.249 178.287 176.094 -0.093 0.000 1.049 7 V CA 2.607 64.895 62.300 -0.019 0.000 1.024 7 V CB -0.657 31.299 31.823 0.222 0.000 0.648 7 V HN 0.519 nan 8.190 nan 0.000 0.447 8 E N -0.023 120.168 120.200 -0.015 0.000 2.118 8 E HA -0.266 4.086 4.350 0.005 0.000 0.195 8 E C 2.141 178.693 176.600 -0.081 0.000 0.992 8 E CA 1.673 58.056 56.400 -0.030 0.000 0.804 8 E CB -0.026 29.681 29.700 0.010 0.000 0.741 8 E HN 0.747 nan 8.360 nan 0.000 0.458 9 E N 0.145 120.273 120.200 -0.120 0.000 2.028 9 E HA -0.164 4.189 4.350 0.005 0.000 0.191 9 E C 2.219 178.702 176.600 -0.195 0.000 0.988 9 E CA 0.825 57.143 56.400 -0.137 0.000 0.799 9 E CB 0.026 29.652 29.700 -0.123 0.000 0.755 9 E HN 0.044 nan 8.360 nan 0.000 0.447 10 K N 0.754 120.946 120.400 -0.347 0.000 2.057 10 K HA -0.092 4.230 4.320 0.005 0.000 0.207 10 K C 2.268 178.756 176.600 -0.187 0.000 1.049 10 K CA 0.728 56.825 56.287 -0.317 0.000 0.931 10 K CB -0.637 31.557 32.500 -0.509 0.000 0.714 10 K HN 0.052 nan 8.250 nan 0.000 0.440 11 V N 1.509 121.325 119.914 -0.163 0.000 2.469 11 V HA -0.223 3.900 4.120 0.005 0.000 0.251 11 V C 2.606 178.645 176.094 -0.092 0.000 1.064 11 V CA 1.752 63.989 62.300 -0.106 0.000 1.066 11 V CB -0.516 31.258 31.823 -0.081 0.000 0.667 11 V HN 0.338 nan 8.190 nan 0.000 0.461 12 R N 0.106 120.551 120.500 -0.092 0.000 2.075 12 R HA -0.158 4.185 4.340 0.005 0.000 0.232 12 R C 2.293 178.548 176.300 -0.076 0.000 1.126 12 R CA 1.729 57.785 56.100 -0.073 0.000 0.963 12 R CB -0.127 30.135 30.300 -0.062 0.000 0.858 12 R HN 0.634 nan 8.270 nan 0.000 0.435 13 E N 0.370 120.518 120.200 -0.086 0.000 2.051 13 E HA -0.194 4.159 4.350 0.005 0.000 0.192 13 E C 2.085 178.631 176.600 -0.090 0.000 0.991 13 E CA 1.547 57.899 56.400 -0.079 0.000 0.799 13 E CB -0.135 29.517 29.700 -0.080 0.000 0.748 13 E HN 0.406 nan 8.360 nan 0.000 0.449 14 I N 0.765 121.276 120.570 -0.098 0.000 2.226 14 I HA -0.260 3.913 4.170 0.005 0.000 0.245 14 I C 2.748 178.789 176.117 -0.127 0.000 1.100 14 I CA 1.004 62.237 61.300 -0.112 0.000 1.374 14 I CB -0.258 37.687 38.000 -0.092 0.000 1.057 14 I HN 0.021 nan 8.210 nan 0.000 0.413 15 R N 1.131 121.571 120.500 -0.100 0.000 2.096 15 R HA -0.190 4.153 4.340 0.005 0.000 0.235 15 R C 2.043 178.288 176.300 -0.092 0.000 1.127 15 R CA 1.579 57.624 56.100 -0.090 0.000 0.968 15 R CB -0.020 30.238 30.300 -0.071 0.000 0.861 15 R HN 0.432 nan 8.270 nan 0.000 0.440 16 E N -1.297 118.851 120.200 -0.087 0.000 2.158 16 E HA -0.074 4.279 4.350 0.005 0.000 0.191 16 E C 1.677 178.219 176.600 -0.097 0.000 0.982 16 E CA 1.420 57.775 56.400 -0.074 0.000 0.823 16 E CB 0.216 29.882 29.700 -0.056 0.000 0.766 16 E HN 0.320 nan 8.360 nan 0.000 0.468 17 T N 0.528 114.996 114.554 -0.143 0.000 2.851 17 T HA -0.060 4.293 4.350 0.005 0.000 0.262 17 T C 2.087 176.542 174.700 -0.407 0.000 1.043 17 T CA 0.721 62.697 62.100 -0.207 0.000 1.140 17 T CB 0.044 68.787 68.868 -0.208 0.000 0.872 17 T HN -0.036 nan 8.240 nan 0.000 0.446 18 V N 0.571 120.212 119.914 -0.454 0.000 2.488 18 V HA 0.165 4.287 4.120 0.005 0.000 0.246 18 V C 2.104 178.076 176.094 -0.203 0.000 1.046 18 V CA 1.191 63.150 62.300 -0.568 0.000 1.053 18 V CB -1.485 30.131 31.823 -0.346 0.000 0.679 18 V HN 0.731 nan 8.190 nan 0.000 0.458 19 G N 1.797 110.526 108.800 -0.119 0.000 2.561 19 G HA2 -0.378 3.584 3.960 0.005 0.000 0.289 19 G HA3 -0.378 3.584 3.960 0.005 0.000 0.289 19 G C 0.362 175.255 174.900 -0.010 0.000 1.169 19 G CA 0.508 45.585 45.100 -0.039 0.000 0.980 19 G HN 0.672 nan 8.290 nan 0.000 0.550 20 D N 0.704 121.120 120.400 0.025 0.000 2.424 20 D HA 0.415 5.058 4.640 0.005 0.000 0.220 20 D C 1.017 177.359 176.300 0.070 0.000 1.150 20 D CA 0.715 54.737 54.000 0.037 0.000 0.831 20 D CB 0.063 40.883 40.800 0.032 0.000 0.981 20 D HN 0.438 nan 8.370 nan 0.000 0.500 21 S N -0.028 115.738 115.700 0.109 0.000 2.655 21 S HA 0.326 4.798 4.470 0.005 0.000 0.265 21 S C 0.340 175.045 174.600 0.175 0.000 1.240 21 S CA -0.647 57.657 58.200 0.174 0.000 0.986 21 S CB 1.387 64.794 63.200 0.345 0.000 0.985 21 S HN 0.066 nan 8.310 nan 0.000 0.562 22 K N 0.521 121.036 120.400 0.192 0.000 2.110 22 K HA 0.705 5.028 4.320 0.005 0.000 0.263 22 K C -0.591 176.156 176.600 0.246 0.000 0.975 22 K CA -0.503 55.912 56.287 0.213 0.000 0.895 22 K CB 1.454 34.083 32.500 0.214 0.000 1.060 22 K HN 0.626 nan 8.250 nan 0.000 0.448 23 A N 2.565 125.527 122.820 0.237 0.000 2.413 23 A HA 0.705 5.028 4.320 0.005 0.000 0.307 23 A C -1.289 176.416 177.584 0.202 0.000 1.087 23 A CA -0.793 51.377 52.037 0.221 0.000 0.750 23 A CB 1.007 20.113 19.000 0.175 0.000 1.296 23 A HN 0.792 nan 8.150 nan 0.000 0.423 24 I N 1.245 121.917 120.570 0.170 0.000 2.689 24 I HA 0.790 4.962 4.170 0.005 0.000 0.299 24 I C -1.526 174.708 176.117 0.195 0.000 1.059 24 I CA -1.262 60.137 61.300 0.164 0.000 1.055 24 I CB 1.595 39.640 38.000 0.076 0.000 1.243 24 I HN 0.745 nan 8.210 nan 0.000 0.425 25 I N 5.759 126.454 120.570 0.208 0.000 2.752 25 I HA 0.592 4.764 4.170 0.005 0.000 0.295 25 I C -0.976 175.260 176.117 0.198 0.000 1.219 25 I CA -0.564 60.839 61.300 0.172 0.000 1.030 25 I CB 1.996 40.042 38.000 0.076 0.000 1.259 25 I HN 0.692 nan 8.210 nan 0.000 0.423 26 A N 8.065 130.955 122.820 0.117 0.000 2.276 26 A HA 0.596 4.919 4.320 0.005 0.000 0.300 26 A C -0.866 176.752 177.584 0.056 0.000 1.235 26 A CA -0.408 51.677 52.037 0.080 0.000 0.867 26 A CB 0.224 19.130 19.000 -0.157 0.000 1.137 26 A HN 0.674 nan 8.150 nan 0.000 0.527 27 L N 3.461 124.744 121.223 0.100 0.000 2.260 27 L HA 0.234 4.576 4.340 0.005 0.000 0.289 27 L C 1.269 178.263 176.870 0.207 0.000 1.057 27 L CA -0.192 54.666 54.840 0.030 0.000 0.811 27 L CB 1.550 43.542 42.059 -0.112 0.000 1.184 27 L HN 0.950 nan 8.230 nan 0.000 0.429 28 S N 0.340 116.118 115.700 0.130 0.000 2.511 28 S HA 0.197 4.670 4.470 0.005 0.000 0.214 28 S C 1.314 176.062 174.600 0.246 0.000 0.997 28 S CA 0.296 58.599 58.200 0.171 0.000 0.908 28 S CB 0.810 64.041 63.200 0.052 0.000 0.803 28 S HN 0.961 nan 8.310 nan 0.000 0.504 29 G N 0.723 109.650 108.800 0.212 0.000 2.213 29 G HA2 -0.104 3.859 3.960 0.005 0.000 0.236 29 G HA3 -0.104 3.859 3.960 0.005 0.000 0.236 29 G C 0.486 175.516 174.900 0.216 0.000 0.991 29 G CA -0.195 45.062 45.100 0.262 0.000 0.629 29 G HN 1.067 nan 8.290 nan 0.000 0.517 30 G N -0.639 108.254 108.800 0.156 0.000 2.569 30 G HA2 0.519 4.482 3.960 0.005 0.000 0.249 30 G HA3 0.519 4.482 3.960 0.005 0.000 0.249 30 G C 1.276 176.256 174.900 0.134 0.000 1.216 30 G CA 0.591 45.766 45.100 0.124 0.000 0.845 30 G HN 1.016 nan 8.290 nan 0.000 0.568 31 V N 0.370 120.359 119.914 0.125 0.000 2.407 31 V HA -0.139 3.984 4.120 0.005 0.000 0.248 31 V C 2.202 178.370 176.094 0.124 0.000 1.055 31 V CA 2.749 65.136 62.300 0.146 0.000 1.049 31 V CB -0.502 31.408 31.823 0.145 0.000 0.662 31 V HN 0.735 nan 8.190 nan 0.000 0.455 32 D N 0.380 120.835 120.400 0.092 0.000 2.078 32 D HA -0.156 4.487 4.640 0.005 0.000 0.193 32 D C 2.426 178.760 176.300 0.057 0.000 0.990 32 D CA 2.090 56.134 54.000 0.073 0.000 0.827 32 D CB -0.506 40.328 40.800 0.056 0.000 0.975 32 D HN 0.673 nan 8.370 nan 0.000 0.451 33 S N 0.517 116.240 115.700 0.038 0.000 2.382 33 S HA -0.115 4.358 4.470 0.005 0.000 0.228 33 S C 2.200 176.785 174.600 -0.025 0.000 1.027 33 S CA 1.381 59.582 58.200 0.001 0.000 0.991 33 S CB -0.307 62.883 63.200 -0.016 0.000 0.823 33 S HN 0.034 nan 8.310 nan 0.000 0.469 34 S N 1.737 117.456 115.700 0.032 0.000 2.356 34 S HA -0.078 4.395 4.470 0.005 0.000 0.223 34 S C 2.118 176.773 174.600 0.093 0.000 1.032 34 S CA 1.719 59.979 58.200 0.100 0.000 1.005 34 S CB -1.027 62.377 63.200 0.341 0.000 0.867 34 S HN 0.736 nan 8.310 nan 0.000 0.449 35 T N 2.395 117.010 114.554 0.100 0.000 2.746 35 T HA -0.016 4.336 4.350 0.005 0.000 0.267 35 T C 2.127 176.864 174.700 0.060 0.000 1.039 35 T CA 1.211 63.366 62.100 0.093 0.000 1.142 35 T CB -0.478 68.463 68.868 0.122 0.000 0.866 35 T HN 0.455 nan 8.240 nan 0.000 0.444 36 A N 1.342 124.190 122.820 0.047 0.000 1.930 36 A HA 0.224 4.547 4.320 0.005 0.000 0.217 36 A C 2.624 180.213 177.584 0.009 0.000 1.175 36 A CA 1.670 53.727 52.037 0.033 0.000 0.627 36 A CB -0.988 18.030 19.000 0.030 0.000 0.815 36 A HN 0.499 nan 8.150 nan 0.000 0.443 37 A N -0.467 122.337 122.820 -0.026 0.000 1.902 37 A HA 0.005 4.328 4.320 0.005 0.000 0.217 37 A C 2.201 179.768 177.584 -0.028 0.000 1.181 37 A CA 1.770 53.773 52.037 -0.057 0.000 0.623 37 A CB -0.880 18.005 19.000 -0.191 0.000 0.818 37 A HN 0.390 nan 8.150 nan 0.000 0.443 38 V N 0.174 120.051 119.914 -0.062 0.000 2.358 38 V HA -0.238 3.885 4.120 0.005 0.000 0.246 38 V C 2.544 178.648 176.094 0.017 0.000 1.047 38 V CA 1.820 64.066 62.300 -0.090 0.000 1.035 38 V CB -0.795 30.905 31.823 -0.205 0.000 0.658 38 V HN 0.550 nan 8.190 nan 0.000 0.452 39 L N 0.184 121.417 121.223 0.017 0.000 2.017 39 L HA -0.136 4.207 4.340 0.005 0.000 0.208 39 L C 2.751 179.622 176.870 0.003 0.000 1.073 39 L CA 1.633 56.479 54.840 0.010 0.000 0.745 39 L CB -0.820 41.243 42.059 0.008 0.000 0.894 39 L HN 0.357 nan 8.230 nan 0.000 0.432 40 A N -1.230 121.601 122.820 0.019 0.000 1.972 40 A HA -0.263 4.060 4.320 0.005 0.000 0.219 40 A C 2.251 179.865 177.584 0.049 0.000 1.169 40 A CA 1.525 53.574 52.037 0.020 0.000 0.635 40 A CB -0.908 18.112 19.000 0.032 0.000 0.810 40 A HN 0.524 nan 8.150 nan 0.000 0.446 41 H N -0.039 119.014 119.070 -0.029 0.000 2.389 41 H HA -0.008 4.551 4.556 0.005 0.000 0.299 41 H C 1.635 176.957 175.328 -0.009 0.000 1.081 41 H CA 1.545 57.583 56.048 -0.017 0.000 1.345 41 H CB 0.038 29.793 29.762 -0.012 0.000 1.393 41 H HN 0.457 nan 8.280 nan 0.000 0.520 42 K N 0.116 120.458 120.400 -0.097 0.000 2.283 42 K HA -0.028 4.295 4.320 0.005 0.000 0.202 42 K C 2.152 178.675 176.600 -0.129 0.000 1.048 42 K CA 0.668 56.871 56.287 -0.140 0.000 0.948 42 K CB 0.200 32.672 32.500 -0.046 0.000 0.742 42 K HN 0.233 nan 8.250 nan 0.000 0.458 43 A N 1.611 124.373 122.820 -0.097 0.000 1.861 43 A HA -0.002 4.321 4.320 0.005 0.000 0.212 43 A C 1.944 179.476 177.584 -0.087 0.000 1.199 43 A CA 0.888 52.875 52.037 -0.084 0.000 0.613 43 A CB -0.192 18.766 19.000 -0.070 0.000 0.846 43 A HN 0.378 nan 8.150 nan 0.000 0.446 44 I N -4.441 116.082 120.570 -0.079 0.000 4.154 44 I HA 0.473 4.646 4.170 0.005 0.000 0.334 44 I C 1.252 177.327 176.117 -0.070 0.000 1.371 44 I CA 0.326 61.590 61.300 -0.060 0.000 1.110 44 I CB -0.175 37.809 38.000 -0.027 0.000 1.085 44 I HN 0.380 nan 8.210 nan 0.000 0.398 45 G N 2.940 111.643 108.800 -0.162 0.000 2.699 45 G HA2 -0.447 3.515 3.960 0.005 0.000 0.347 45 G HA3 -0.447 3.515 3.960 0.005 0.000 0.347 45 G C 0.601 175.513 174.900 0.021 0.000 1.225 45 G CA 1.279 46.247 45.100 -0.221 0.000 0.973 45 G HN 0.455 nan 8.290 nan 0.000 0.551 46 D N 0.592 120.993 120.400 0.003 0.000 2.351 46 D HA 0.029 4.672 4.640 0.005 0.000 0.216 46 D C 2.460 178.716 176.300 -0.074 0.000 0.968 46 D CA 0.618 54.617 54.000 -0.002 0.000 0.899 46 D CB -0.078 40.726 40.800 0.007 0.000 0.907 46 D HN 0.432 nan 8.370 nan 0.000 0.514 47 R N -0.437 120.044 120.500 -0.031 0.000 2.317 47 R HA 0.130 4.472 4.340 0.005 0.000 0.208 47 R C 0.076 176.372 176.300 -0.008 0.000 0.914 47 R CA -0.327 55.774 56.100 0.001 0.000 1.060 47 R CB 0.229 30.563 30.300 0.056 0.000 1.015 47 R HN 0.041 nan 8.270 nan 0.000 0.498 48 L N 1.427 122.622 121.223 -0.046 0.000 2.290 48 L HA 0.157 4.500 4.340 0.005 0.000 0.284 48 L C -0.861 175.918 176.870 -0.150 0.000 1.078 48 L CA 0.140 54.982 54.840 0.004 0.000 0.815 48 L CB 0.712 42.828 42.059 0.095 0.000 1.162 48 L HN 0.070 nan 8.230 nan 0.000 0.435 49 H N 5.391 124.533 119.070 0.121 0.000 2.685 49 H HA 0.516 5.074 4.556 0.004 0.000 0.307 49 H C -0.489 174.921 175.328 0.136 0.000 1.017 49 H CA -0.489 55.654 56.048 0.158 0.000 1.237 49 H CB 1.474 31.293 29.762 0.095 0.000 1.409 49 H HN 0.820 nan 8.280 nan 0.000 0.488 50 A N 3.633 126.597 122.820 0.241 0.000 2.327 50 A HA 0.487 4.809 4.320 0.005 0.000 0.283 50 A C -0.036 177.710 177.584 0.270 0.000 1.127 50 A CA -0.493 51.648 52.037 0.173 0.000 0.810 50 A CB 0.642 19.664 19.000 0.037 0.000 1.066 50 A HN 0.423 nan 8.150 nan 0.000 0.492 51 V N 2.614 122.684 119.914 0.260 0.000 2.444 51 V HA 0.429 4.552 4.120 0.005 0.000 0.294 51 V C -1.044 175.250 176.094 0.333 0.000 1.022 51 V CA -0.265 62.216 62.300 0.302 0.000 0.850 51 V CB 1.176 33.192 31.823 0.322 0.000 0.992 51 V HN 0.770 nan 8.190 nan 0.000 0.426 52 F N 5.725 125.773 119.950 0.164 0.000 2.427 52 F HA 0.695 5.225 4.527 0.005 0.000 0.348 52 F C -0.387 175.452 175.800 0.064 0.000 1.125 52 F CA -0.725 57.360 58.000 0.143 0.000 0.989 52 F CB 1.556 40.676 39.000 0.199 0.000 1.165 52 F HN 0.265 nan 8.300 nan 0.000 0.442 53 V N 6.227 125.842 119.914 -0.497 0.000 2.364 53 V HA 0.217 4.340 4.120 0.005 0.000 0.272 53 V C -0.082 175.564 176.094 -0.747 0.000 1.036 53 V CA -0.816 61.212 62.300 -0.454 0.000 0.880 53 V CB 1.032 32.776 31.823 -0.132 0.000 0.991 53 V HN 0.684 nan 8.190 nan 0.000 0.460 54 N N 3.639 121.945 118.700 -0.657 0.000 2.415 54 N HA 0.064 4.807 4.740 0.005 0.000 0.246 54 N C 1.286 176.559 175.510 -0.396 0.000 1.078 54 N CA 0.295 53.065 53.050 -0.467 0.000 0.942 54 N CB 1.669 40.026 38.487 -0.217 0.000 1.140 54 N HN 0.814 nan 8.380 nan 0.000 0.501 55 T N 0.272 114.473 114.554 -0.588 0.000 3.055 55 T HA 0.146 4.498 4.350 0.005 0.000 0.265 55 T C 1.277 175.254 174.700 -1.205 0.000 1.111 55 T CA 0.715 62.123 62.100 -1.153 0.000 1.118 55 T CB -0.069 67.952 68.868 -1.411 0.000 0.909 55 T HN 0.562 nan 8.240 nan 0.000 0.501 56 G N 0.927 109.320 108.800 -0.680 0.000 2.175 56 G HA2 -0.194 3.769 3.960 0.005 0.000 0.244 56 G HA3 -0.194 3.769 3.960 0.005 0.000 0.244 56 G C 0.229 174.933 174.900 -0.326 0.000 0.982 56 G CA 0.066 44.891 45.100 -0.459 0.000 0.641 56 G HN 0.540 nan 8.290 nan 0.000 0.527 57 F N 1.223 121.085 119.950 -0.147 0.000 2.708 57 F HA 0.552 5.082 4.527 0.005 0.000 0.300 57 F C 1.200 177.059 175.800 0.099 0.000 1.118 57 F CA -1.165 56.800 58.000 -0.059 0.000 1.307 57 F CB -0.136 38.760 39.000 -0.175 0.000 0.986 57 F HN 0.079 nan 8.300 nan 0.000 0.522 58 L N 0.118 121.468 121.223 0.211 0.000 2.439 58 L HA 0.473 4.816 4.340 0.005 0.000 0.259 58 L C 0.929 177.864 176.870 0.109 0.000 1.129 58 L CA -0.938 54.023 54.840 0.203 0.000 0.803 58 L CB 0.759 42.920 42.059 0.169 0.000 1.161 58 L HN -0.019 nan 8.230 nan 0.000 0.462 59 R N 0.379 120.821 120.500 -0.095 0.000 2.649 59 R HA 0.152 4.495 4.340 0.005 0.000 0.270 59 R C -0.073 176.210 176.300 -0.029 0.000 1.105 59 R CA -0.648 55.386 56.100 -0.109 0.000 1.193 59 R CB 0.371 30.483 30.300 -0.314 0.000 1.120 59 R HN 0.397 nan 8.270 nan 0.000 0.561 60 K N 0.816 121.205 120.400 -0.018 0.000 2.453 60 K HA -0.077 4.246 4.320 0.005 0.000 0.280 60 K C 0.548 177.139 176.600 -0.013 0.000 1.045 60 K CA 1.157 57.445 56.287 0.002 0.000 1.059 60 K CB 0.072 32.571 32.500 -0.002 0.000 0.901 60 K HN 0.782 nan 8.250 nan 0.000 0.475 61 G N 3.291 112.102 108.800 0.019 0.000 2.189 61 G HA2 -0.367 3.595 3.960 0.005 0.000 0.267 61 G HA3 -0.367 3.595 3.960 0.005 0.000 0.267 61 G C 0.709 175.639 174.900 0.051 0.000 0.975 61 G CA 0.782 45.896 45.100 0.024 0.000 0.644 61 G HN 0.850 nan 8.290 nan 0.000 0.537 62 E N 0.888 121.116 120.200 0.048 0.000 2.047 62 E HA -0.045 4.308 4.350 0.005 0.000 0.191 62 E C 0.274 176.968 176.600 0.157 0.000 0.987 62 E CA 1.363 57.816 56.400 0.089 0.000 0.799 62 E CB -0.181 29.535 29.700 0.027 0.000 0.752 62 E HN 0.471 nan 8.360 nan 0.000 0.449 63 P HA -0.146 nan 4.420 nan 0.000 0.215 63 P C 0.715 178.010 177.300 -0.009 0.000 1.153 63 P CA 1.437 64.671 63.100 0.223 0.000 0.853 63 P CB -0.006 31.954 31.700 0.433 0.000 0.788 64 E N -1.097 119.122 120.200 0.032 0.000 2.077 64 E HA -0.160 4.193 4.350 0.005 0.000 0.193 64 E C 1.798 178.390 176.600 -0.013 0.000 0.989 64 E CA 0.878 57.267 56.400 -0.020 0.000 0.800 64 E CB -1.342 28.365 29.700 0.011 0.000 0.746 64 E HN 0.222 nan 8.360 nan 0.000 0.452 65 F N 0.655 120.546 119.950 -0.099 0.000 2.102 65 F HA -0.191 4.339 4.527 0.005 0.000 0.298 65 F C 1.966 177.694 175.800 -0.121 0.000 1.105 65 F CA 0.998 58.935 58.000 -0.104 0.000 1.239 65 F CB -0.330 38.618 39.000 -0.086 0.000 0.991 65 F HN -0.139 nan 8.300 nan 0.000 0.474 66 V N -0.395 119.402 119.914 -0.194 0.000 2.295 66 V HA -0.291 3.832 4.120 0.005 0.000 0.246 66 V C 2.422 178.393 176.094 -0.206 0.000 1.049 66 V CA 1.687 63.842 62.300 -0.242 0.000 1.024 66 V CB -0.912 30.636 31.823 -0.458 0.000 0.648 66 V HN 0.267 nan 8.190 nan 0.000 0.447 67 V N 0.044 119.793 119.914 -0.274 0.000 2.295 67 V HA -0.289 3.834 4.120 0.005 0.000 0.246 67 V C 2.439 178.441 176.094 -0.154 0.000 1.049 67 V CA 2.397 64.594 62.300 -0.171 0.000 1.024 67 V CB -0.689 31.015 31.823 -0.198 0.000 0.648 67 V HN 0.565 nan 8.190 nan 0.000 0.447 68 K N -0.337 119.939 120.400 -0.207 0.000 2.097 68 K HA -0.183 4.139 4.320 0.005 0.000 0.206 68 K C 2.133 178.559 176.600 -0.290 0.000 1.049 68 K CA 1.954 58.115 56.287 -0.210 0.000 0.933 68 K CB -0.205 32.185 32.500 -0.182 0.000 0.717 68 K HN 0.514 nan 8.250 nan 0.000 0.442 69 T N 0.244 114.514 114.554 -0.474 0.000 2.732 69 T HA -0.050 4.302 4.350 0.005 0.000 0.261 69 T C 1.468 175.920 174.700 -0.415 0.000 1.040 69 T CA 1.360 63.091 62.100 -0.615 0.000 1.145 69 T CB -0.220 67.997 68.868 -1.085 0.000 0.866 69 T HN 0.147 nan 8.240 nan 0.000 0.427 70 F N 0.652 120.563 119.950 -0.065 0.000 2.317 70 F HA 0.318 4.848 4.527 0.004 0.000 0.293 70 F C 2.563 178.346 175.800 -0.030 0.000 1.085 70 F CA 0.290 58.295 58.000 0.009 0.000 1.390 70 F CB -0.219 38.734 39.000 -0.078 0.000 1.077 70 F HN -0.083 nan 8.300 nan 0.000 0.517 71 R N 0.326 120.878 120.500 0.087 0.000 2.066 71 R HA -0.066 4.276 4.340 0.005 0.000 0.224 71 R C 1.582 177.870 176.300 -0.020 0.000 1.122 71 R CA 1.600 57.714 56.100 0.024 0.000 0.974 71 R CB -0.120 30.182 30.300 0.003 0.000 0.871 71 R HN 0.111 nan 8.270 nan 0.000 0.435 72 D N -0.080 120.283 120.400 -0.062 0.000 2.214 72 D HA -0.133 4.509 4.640 0.005 0.000 0.217 72 D C 1.606 177.837 176.300 -0.115 0.000 0.973 72 D CA 0.901 54.851 54.000 -0.084 0.000 0.880 72 D CB -0.243 40.495 40.800 -0.103 0.000 1.031 72 D HN 0.318 nan 8.370 nan 0.000 0.468 73 E N -0.123 119.967 120.200 -0.184 0.000 2.017 73 E HA -0.148 4.205 4.350 0.005 0.000 0.193 73 E C 1.734 178.131 176.600 -0.339 0.000 0.997 73 E CA 0.950 57.166 56.400 -0.308 0.000 0.804 73 E CB -0.061 29.363 29.700 -0.459 0.000 0.757 73 E HN 0.103 nan 8.360 nan 0.000 0.448 74 F N -0.302 119.560 119.950 -0.146 0.000 2.710 74 F HA 0.236 4.766 4.527 0.004 0.000 0.298 74 F C 1.459 177.215 175.800 -0.074 0.000 1.137 74 F CA 0.858 58.802 58.000 -0.093 0.000 1.444 74 F CB 0.518 39.455 39.000 -0.106 0.000 1.111 74 F HN 0.247 nan 8.300 nan 0.000 0.580 75 G N 1.397 110.233 108.800 0.060 0.000 2.273 75 G HA2 -0.322 3.641 3.960 0.005 0.000 0.280 75 G HA3 -0.322 3.641 3.960 0.005 0.000 0.280 75 G C 0.187 175.072 174.900 -0.026 0.000 1.047 75 G CA 0.011 45.133 45.100 0.036 0.000 0.869 75 G HN 0.247 nan 8.290 nan 0.000 0.502 76 M N -0.096 119.427 119.600 -0.129 0.000 2.359 76 M HA 0.300 4.783 4.480 0.005 0.000 0.322 76 M C 0.446 176.709 176.300 -0.062 0.000 1.166 76 M CA -0.800 54.358 55.300 -0.237 0.000 1.067 76 M CB 0.585 33.021 32.600 -0.274 0.000 1.523 76 M HN 0.030 nan 8.290 nan 0.000 0.467 77 N N 2.430 121.099 118.700 -0.053 0.000 2.420 77 N HA 0.263 5.006 4.740 0.005 0.000 0.262 77 N C -1.433 174.112 175.510 0.059 0.000 1.144 77 N CA -0.071 52.965 53.050 -0.025 0.000 0.952 77 N CB 0.608 39.038 38.487 -0.095 0.000 1.081 77 N HN 0.343 nan 8.380 nan 0.000 0.480 78 L N 4.359 125.604 121.223 0.036 0.000 2.343 78 L HA 0.269 4.612 4.340 0.005 0.000 0.278 78 L C -0.578 176.356 176.870 0.105 0.000 0.996 78 L CA -0.592 54.323 54.840 0.126 0.000 0.831 78 L CB 0.736 42.865 42.059 0.117 0.000 1.232 78 L HN 0.494 nan 8.230 nan 0.000 0.413 79 H N 5.109 124.287 119.070 0.180 0.000 2.761 79 H HA 0.119 4.677 4.556 0.004 0.000 0.284 79 H C -1.314 174.154 175.328 0.233 0.000 1.105 79 H CA -0.323 55.827 56.048 0.169 0.000 1.352 79 H CB 0.688 30.510 29.762 0.099 0.000 1.423 79 H HN 0.573 nan 8.280 nan 0.000 0.464 80 Y N 3.968 124.391 120.300 0.206 0.000 2.365 80 Y HA 0.223 4.775 4.550 0.004 0.000 0.340 80 Y C -0.734 175.266 175.900 0.166 0.000 1.016 80 Y CA -0.643 57.598 58.100 0.235 0.000 1.196 80 Y CB 0.609 39.189 38.460 0.199 0.000 1.167 80 Y HN 0.273 nan 8.280 nan 0.000 0.509 81 V N 6.538 126.215 119.914 -0.394 0.000 2.350 81 V HA 0.137 4.260 4.120 0.005 0.000 0.285 81 V C -0.737 175.047 176.094 -0.517 0.000 1.014 81 V CA -0.964 61.137 62.300 -0.332 0.000 0.831 81 V CB 1.314 33.032 31.823 -0.174 0.000 1.000 81 V HN 0.739 nan 8.190 nan 0.000 0.433 82 D N 4.513 124.701 120.400 -0.353 0.000 2.422 82 D HA 0.487 5.130 4.640 0.005 0.000 0.227 82 D C 0.669 176.923 176.300 -0.076 0.000 1.190 82 D CA 0.076 53.955 54.000 -0.202 0.000 0.905 82 D CB 1.219 42.022 40.800 0.005 0.000 1.034 82 D HN 0.646 nan 8.370 nan 0.000 0.507 83 A N 3.643 126.433 122.820 -0.050 0.000 2.535 83 A HA 0.079 4.402 4.320 0.005 0.000 0.273 83 A C 1.666 179.349 177.584 0.164 0.000 1.267 83 A CA -0.228 51.846 52.037 0.062 0.000 0.940 83 A CB -0.027 19.055 19.000 0.138 0.000 1.101 83 A HN 0.608 nan 8.150 nan 0.000 0.521 84 Q N 0.405 120.253 119.800 0.080 0.000 2.077 84 Q HA -0.245 4.098 4.340 0.005 0.000 0.206 84 Q C 0.907 177.062 176.000 0.258 0.000 0.989 84 Q CA 1.884 57.746 55.803 0.099 0.000 0.853 84 Q CB -0.219 28.615 28.738 0.159 0.000 0.907 84 Q HN 0.573 nan 8.270 nan 0.000 0.418 85 D N 0.215 120.741 120.400 0.209 0.000 2.123 85 D HA -0.137 4.506 4.640 0.005 0.000 0.196 85 D C 1.909 178.304 176.300 0.158 0.000 0.992 85 D CA 1.140 55.260 54.000 0.201 0.000 0.833 85 D CB -0.185 40.679 40.800 0.107 0.000 0.954 85 D HN 0.193 nan 8.370 nan 0.000 0.455 86 R N -0.637 119.900 120.500 0.063 0.000 2.081 86 R HA -0.069 4.274 4.340 0.005 0.000 0.235 86 R C 2.347 178.587 176.300 -0.099 0.000 1.131 86 R CA 0.801 56.865 56.100 -0.059 0.000 0.960 86 R CB -0.330 29.861 30.300 -0.182 0.000 0.856 86 R HN 0.194 nan 8.270 nan 0.000 0.436 87 F N -0.577 119.340 119.950 -0.055 0.000 2.163 87 F HA -0.106 4.424 4.527 0.004 0.000 0.297 87 F C 1.902 177.719 175.800 0.028 0.000 1.094 87 F CA 1.139 59.090 58.000 -0.082 0.000 1.290 87 F CB -0.327 38.448 39.000 -0.376 0.000 1.017 87 F HN -0.111 nan 8.300 nan 0.000 0.483 88 F N 0.034 120.151 119.950 0.279 0.000 2.134 88 F HA -0.196 4.334 4.527 0.004 0.000 0.299 88 F C 2.602 178.496 175.800 0.155 0.000 1.097 88 F CA 1.463 59.613 58.000 0.250 0.000 1.264 88 F CB -1.196 37.910 39.000 0.176 0.000 1.001 88 F HN -0.190 nan 8.300 nan 0.000 0.479 89 S N -0.142 115.724 115.700 0.276 0.000 2.368 89 S HA -0.171 4.302 4.470 0.005 0.000 0.225 89 S C 2.352 177.020 174.600 0.113 0.000 1.030 89 S CA 1.048 59.341 58.200 0.155 0.000 0.999 89 S CB -0.745 62.509 63.200 0.090 0.000 0.844 89 S HN 0.359 nan 8.310 nan 0.000 0.459 90 A N 0.805 123.676 122.820 0.086 0.000 2.019 90 A HA 0.074 4.397 4.320 0.005 0.000 0.219 90 A C 1.848 179.484 177.584 0.087 0.000 1.164 90 A CA 1.010 53.078 52.037 0.051 0.000 0.644 90 A CB -0.452 18.542 19.000 -0.009 0.000 0.805 90 A HN 0.481 nan 8.150 nan 0.000 0.449 91 L N -1.004 120.305 121.223 0.144 0.000 2.607 91 L HA 0.110 4.453 4.340 0.005 0.000 0.228 91 L C 0.924 177.868 176.870 0.123 0.000 1.123 91 L CA -0.199 54.718 54.840 0.129 0.000 0.890 91 L CB -0.081 42.068 42.059 0.150 0.000 1.103 91 L HN 0.265 nan 8.230 nan 0.000 0.468 92 K N 1.063 121.542 120.400 0.132 0.000 2.466 92 K HA 0.069 4.392 4.320 0.005 0.000 0.278 92 K C 1.194 177.837 176.600 0.072 0.000 1.048 92 K CA 0.998 57.351 56.287 0.110 0.000 1.088 92 K CB 0.183 32.740 32.500 0.096 0.000 0.884 92 K HN 0.243 nan 8.250 nan 0.000 0.478 93 G N 2.277 111.114 108.800 0.063 0.000 2.184 93 G HA2 -0.253 3.710 3.960 0.005 0.000 0.264 93 G HA3 -0.253 3.710 3.960 0.005 0.000 0.264 93 G C -0.031 174.890 174.900 0.034 0.000 0.975 93 G CA 0.198 45.324 45.100 0.043 0.000 0.642 93 G HN 0.524 nan 8.290 nan 0.000 0.536 94 V N 1.863 121.799 119.914 0.038 0.000 2.432 94 V HA 0.512 4.634 4.120 0.005 0.000 0.271 94 V C 1.548 177.651 176.094 0.015 0.000 1.046 94 V CA 0.920 63.234 62.300 0.024 0.000 0.945 94 V CB 1.141 32.978 31.823 0.024 0.000 0.992 94 V HN 0.666 nan 8.190 nan 0.000 0.471 95 T N -0.118 114.442 114.554 0.010 0.000 2.999 95 T HA 0.083 4.435 4.350 0.005 0.000 0.247 95 T C 0.543 175.244 174.700 0.001 0.000 1.012 95 T CA 0.026 62.130 62.100 0.006 0.000 1.048 95 T CB -0.064 68.810 68.868 0.010 0.000 1.020 95 T HN 0.557 nan 8.240 nan 0.000 0.478 96 D N 3.334 123.734 120.400 0.000 0.000 2.401 96 D HA 0.212 4.855 4.640 0.005 0.000 0.254 96 D C -1.594 174.700 176.300 -0.010 0.000 1.192 96 D CA -1.805 52.194 54.000 -0.003 0.000 0.885 96 D CB 1.416 42.215 40.800 -0.001 0.000 1.147 96 D HN 0.006 nan 8.370 nan 0.000 0.478 97 P HA -0.162 nan 4.420 nan 0.000 0.215 97 P C 0.630 177.913 177.300 -0.027 0.000 1.153 97 P CA 1.214 64.300 63.100 -0.023 0.000 0.853 97 P CB 0.169 31.861 31.700 -0.013 0.000 0.788 98 E N -0.544 119.646 120.200 -0.017 0.000 2.077 98 E HA -0.183 4.170 4.350 0.005 0.000 0.193 98 E C 1.963 178.556 176.600 -0.013 0.000 0.989 98 E CA 0.813 57.203 56.400 -0.016 0.000 0.800 98 E CB -0.383 29.311 29.700 -0.011 0.000 0.746 98 E HN 0.283 nan 8.360 nan 0.000 0.452 99 E N 1.125 121.319 120.200 -0.009 0.000 2.106 99 E HA -0.143 4.209 4.350 0.005 0.000 0.192 99 E C 1.868 178.467 176.600 -0.002 0.000 0.984 99 E CA 0.907 57.305 56.400 -0.002 0.000 0.806 99 E CB -0.043 29.658 29.700 0.002 0.000 0.750 99 E HN 0.238 nan 8.360 nan 0.000 0.458 100 K N 0.511 120.902 120.400 -0.016 0.000 2.026 100 K HA -0.102 4.220 4.320 0.005 0.000 0.208 100 K C 2.324 178.910 176.600 -0.024 0.000 1.048 100 K CA 1.204 57.474 56.287 -0.029 0.000 0.929 100 K CB -0.135 32.323 32.500 -0.070 0.000 0.713 100 K HN -0.013 nan 8.250 nan 0.000 0.439 101 R N 1.029 121.507 120.500 -0.036 0.000 2.081 101 R HA -0.092 4.250 4.340 0.005 0.000 0.235 101 R C 2.323 178.621 176.300 -0.003 0.000 1.131 101 R CA 1.352 57.431 56.100 -0.035 0.000 0.960 101 R CB -0.141 30.130 30.300 -0.048 0.000 0.856 101 R HN 0.115 nan 8.270 nan 0.000 0.436 102 K N 0.614 121.014 120.400 0.001 0.000 2.026 102 K HA -0.105 4.218 4.320 0.005 0.000 0.208 102 K C 2.080 178.700 176.600 0.033 0.000 1.048 102 K CA 1.348 57.643 56.287 0.013 0.000 0.929 102 K CB -0.082 32.422 32.500 0.008 0.000 0.713 102 K HN 0.132 nan 8.250 nan 0.000 0.439 103 I N 0.829 121.422 120.570 0.038 0.000 2.226 103 I HA -0.283 3.890 4.170 0.005 0.000 0.245 103 I C 2.151 178.331 176.117 0.104 0.000 1.100 103 I CA 1.181 62.513 61.300 0.053 0.000 1.374 103 I CB -0.222 37.808 38.000 0.050 0.000 1.057 103 I HN 0.156 nan 8.210 nan 0.000 0.413 104 I N 0.729 121.393 120.570 0.157 0.000 2.286 104 I HA -0.215 3.958 4.170 0.005 0.000 0.248 104 I C 2.614 178.914 176.117 0.305 0.000 1.115 104 I CA 1.550 63.044 61.300 0.324 0.000 1.392 104 I CB -0.769 37.377 38.000 0.243 0.000 1.065 104 I HN 0.269 nan 8.210 nan 0.000 0.418 105 G N 0.457 109.347 108.800 0.150 0.000 2.402 105 G HA2 -0.247 3.715 3.960 0.005 0.000 0.216 105 G HA3 -0.247 3.715 3.960 0.005 0.000 0.216 105 G C 1.773 176.767 174.900 0.157 0.000 1.162 105 G CA 0.486 45.662 45.100 0.127 0.000 0.777 105 G HN 0.278 nan 8.290 nan 0.000 0.539 106 R N -0.077 120.482 120.500 0.098 0.000 2.092 106 R HA -0.011 4.331 4.340 0.005 0.000 0.231 106 R C 2.485 178.802 176.300 0.027 0.000 1.119 106 R CA 1.347 57.481 56.100 0.056 0.000 0.970 106 R CB -0.261 30.053 30.300 0.023 0.000 0.864 106 R HN 0.250 nan 8.270 nan 0.000 0.440 107 V N 0.639 120.548 119.914 -0.010 0.000 2.453 107 V HA -0.182 3.941 4.120 0.005 0.000 0.247 107 V C 1.946 177.955 176.094 -0.142 0.000 1.048 107 V CA 1.531 63.698 62.300 -0.221 0.000 1.049 107 V CB -0.652 30.813 31.823 -0.597 0.000 0.672 107 V HN 0.298 nan 8.190 nan 0.000 0.457 108 F N 0.625 120.601 119.950 0.043 0.000 2.126 108 F HA -0.200 4.330 4.527 0.004 0.000 0.299 108 F C 2.190 178.052 175.800 0.103 0.000 1.096 108 F CA 1.628 59.751 58.000 0.205 0.000 1.255 108 F CB -0.102 39.016 39.000 0.197 0.000 0.997 108 F HN 0.023 nan 8.300 nan 0.000 0.479 109 I N 0.600 121.273 120.570 0.172 0.000 2.179 109 I HA -0.278 3.895 4.170 0.005 0.000 0.242 109 I C 2.437 178.562 176.117 0.014 0.000 1.088 109 I CA 1.708 63.069 61.300 0.102 0.000 1.357 109 I CB -1.582 36.487 38.000 0.115 0.000 1.051 109 I HN 0.330 nan 8.210 nan 0.000 0.409 110 E N 1.058 121.239 120.200 -0.032 0.000 2.085 110 E HA -0.187 4.165 4.350 0.005 0.000 0.194 110 E C 2.302 178.836 176.600 -0.108 0.000 0.994 110 E CA 1.685 58.042 56.400 -0.073 0.000 0.801 110 E CB 0.182 29.823 29.700 -0.099 0.000 0.743 110 E HN 0.255 nan 8.360 nan 0.000 0.453 111 V N 0.614 120.439 119.914 -0.149 0.000 2.307 111 V HA -0.204 3.919 4.120 0.005 0.000 0.245 111 V C 2.109 178.106 176.094 -0.162 0.000 1.045 111 V CA 1.808 64.008 62.300 -0.166 0.000 1.024 111 V CB -0.665 31.052 31.823 -0.177 0.000 0.651 111 V HN 0.322 nan 8.190 nan 0.000 0.449 112 F N 1.168 120.889 119.950 -0.383 0.000 2.102 112 F HA -0.164 4.366 4.527 0.004 0.000 0.298 112 F C 2.532 178.199 175.800 -0.221 0.000 1.105 112 F CA 2.230 60.007 58.000 -0.371 0.000 1.239 112 F CB -0.299 38.401 39.000 -0.499 0.000 0.991 112 F HN 0.199 nan 8.300 nan 0.000 0.474 113 E N -0.043 120.086 120.200 -0.118 0.000 2.209 113 E HA -0.289 4.063 4.350 0.005 0.000 0.196 113 E C 2.179 178.652 176.600 -0.211 0.000 0.993 113 E CA 1.319 57.620 56.400 -0.165 0.000 0.819 113 E CB -0.286 29.382 29.700 -0.054 0.000 0.745 113 E HN 0.656 nan 8.360 nan 0.000 0.477 114 E N -0.310 119.778 120.200 -0.187 0.000 2.106 114 E HA -0.148 4.205 4.350 0.005 0.000 0.192 114 E C 1.929 178.406 176.600 -0.205 0.000 0.984 114 E CA 1.239 57.540 56.400 -0.165 0.000 0.806 114 E CB 0.261 29.881 29.700 -0.133 0.000 0.750 114 E HN 0.174 nan 8.360 nan 0.000 0.458 115 V N 0.850 120.595 119.914 -0.281 0.000 2.591 115 V HA -0.080 4.042 4.120 0.005 0.000 0.249 115 V C 2.344 178.188 176.094 -0.417 0.000 1.053 115 V CA 1.323 63.435 62.300 -0.312 0.000 1.068 115 V CB -0.272 31.356 31.823 -0.325 0.000 0.689 115 V HN 0.375 nan 8.190 nan 0.000 0.462 116 A N 0.102 122.601 122.820 -0.534 0.000 1.972 116 A HA -0.196 4.127 4.320 0.005 0.000 0.219 116 A C 2.275 179.670 177.584 -0.315 0.000 1.169 116 A CA 1.632 53.365 52.037 -0.507 0.000 0.635 116 A CB -0.360 18.300 19.000 -0.567 0.000 0.810 116 A HN 0.535 nan 8.150 nan 0.000 0.446 117 K N -0.316 119.936 120.400 -0.247 0.000 2.097 117 K HA -0.141 4.182 4.320 0.005 0.000 0.206 117 K C 2.137 178.642 176.600 -0.159 0.000 1.049 117 K CA 1.514 57.698 56.287 -0.172 0.000 0.933 117 K CB -0.116 32.303 32.500 -0.135 0.000 0.717 117 K HN 0.512 nan 8.250 nan 0.000 0.442 118 K N 1.313 121.609 120.400 -0.173 0.000 2.155 118 K HA -0.063 4.260 4.320 0.005 0.000 0.203 118 K C 1.941 178.440 176.600 -0.168 0.000 1.052 118 K CA 0.869 57.073 56.287 -0.139 0.000 0.948 118 K CB 0.073 32.506 32.500 -0.111 0.000 0.728 118 K HN 0.054 nan 8.250 nan 0.000 0.448 119 I N 0.316 120.728 120.570 -0.263 0.000 2.286 119 I HA -0.083 4.090 4.170 0.005 0.000 0.245 119 I C 1.170 177.141 176.117 -0.244 0.000 1.104 119 I CA 1.010 62.099 61.300 -0.351 0.000 1.397 119 I CB -0.296 37.393 38.000 -0.518 0.000 1.072 119 I HN 0.483 nan 8.210 nan 0.000 0.417 120 G N 1.663 110.351 108.800 -0.187 0.000 2.225 120 G HA2 -0.187 3.775 3.960 0.005 0.000 0.264 120 G HA3 -0.187 3.775 3.960 0.005 0.000 0.264 120 G C 0.246 175.088 174.900 -0.095 0.000 1.060 120 G CA 0.086 45.113 45.100 -0.123 0.000 0.833 120 G HN 0.624 nan 8.290 nan 0.000 0.498 121 A N -0.802 121.954 122.820 -0.106 0.000 2.332 121 A HA 0.750 5.073 4.320 0.005 0.000 0.258 121 A C 1.057 178.601 177.584 -0.066 0.000 1.087 121 A CA 0.815 52.829 52.037 -0.038 0.000 0.802 121 A CB 0.654 19.646 19.000 -0.013 0.000 1.042 121 A HN 0.718 nan 8.150 nan 0.000 0.489 122 E N -1.083 119.078 120.200 -0.065 0.000 2.514 122 E HA 0.189 4.542 4.350 0.005 0.000 0.215 122 E C -1.249 175.002 176.600 -0.581 0.000 0.946 122 E CA 0.120 56.338 56.400 -0.303 0.000 1.038 122 E CB 0.326 29.822 29.700 -0.341 0.000 1.069 122 E HN 0.683 nan 8.360 nan 0.000 0.503 123 Y N 0.009 120.325 120.300 0.026 0.000 2.477 123 Y HA 0.407 4.959 4.550 0.004 0.000 0.347 123 Y C -0.855 175.076 175.900 0.051 0.000 0.981 123 Y CA -1.162 56.959 58.100 0.035 0.000 1.033 123 Y CB 1.796 40.276 38.460 0.033 0.000 1.245 123 Y HN -0.066 nan 8.280 nan 0.000 0.455 124 L N 4.889 126.231 121.223 0.198 0.000 2.298 124 L HA 0.590 4.933 4.340 0.005 0.000 0.284 124 L C -1.347 175.611 176.870 0.146 0.000 1.013 124 L CA -0.593 54.345 54.840 0.164 0.000 0.824 124 L CB 0.383 42.526 42.059 0.140 0.000 1.221 124 L HN 0.421 nan 8.230 nan 0.000 0.418 125 I N 4.704 125.353 120.570 0.131 0.000 2.365 125 I HA 0.384 4.557 4.170 0.005 0.000 0.291 125 I C 0.063 176.221 176.117 0.069 0.000 1.004 125 I CA -0.101 61.253 61.300 0.090 0.000 1.311 125 I CB 1.019 39.063 38.000 0.074 0.000 1.401 125 I HN 0.687 nan 8.210 nan 0.000 0.491 126 Q N 3.158 122.989 119.800 0.051 0.000 2.397 126 Q HA 0.465 4.808 4.340 0.005 0.000 0.275 126 Q C 0.501 176.518 176.000 0.028 0.000 1.090 126 Q CA -0.627 55.196 55.803 0.033 0.000 0.809 126 Q CB 2.524 31.280 28.738 0.030 0.000 1.362 126 Q HN 0.850 nan 8.270 nan 0.000 0.431 127 G N 1.063 109.875 108.800 0.020 0.000 3.440 127 G HA2 0.035 3.998 3.960 0.005 0.000 0.263 127 G HA3 0.035 3.998 3.960 0.005 0.000 0.263 127 G C 0.125 175.041 174.900 0.027 0.000 1.236 127 G CA -0.128 44.989 45.100 0.028 0.000 0.927 127 G HN 0.430 nan 8.290 nan 0.000 0.530 128 T N 1.942 116.510 114.554 0.022 0.000 2.871 128 T HA 0.260 4.612 4.350 0.005 0.000 0.296 128 T C 0.812 175.522 174.700 0.018 0.000 0.998 128 T CA 0.421 62.533 62.100 0.019 0.000 1.162 128 T CB 0.539 69.417 68.868 0.018 0.000 0.947 128 T HN 0.420 nan 8.240 nan 0.000 0.536 156 K N 2.057 122.387 120.400 -0.117 0.000 2.326 156 K HA 0.529 4.852 4.320 0.005 0.000 0.275 156 K C -0.874 175.803 176.600 0.128 0.000 1.018 156 K CA -0.353 55.938 56.287 0.006 0.000 0.962 156 K CB 0.831 33.334 32.500 0.005 0.000 0.953 156 K HN 0.343 nan 8.250 nan 0.000 0.475 157 L N 4.411 125.704 121.223 0.116 0.000 2.334 157 L HA 0.461 4.804 4.340 0.005 0.000 0.277 157 L C -0.014 176.928 176.870 0.120 0.000 1.075 157 L CA -0.596 54.311 54.840 0.111 0.000 0.804 157 L CB 0.697 42.798 42.059 0.071 0.000 1.174 157 L HN 0.466 nan 8.230 nan 0.000 0.438 158 I N 2.483 123.115 120.570 0.103 0.000 2.468 158 I HA 0.242 4.415 4.170 0.005 0.000 0.285 158 I C -0.707 175.438 176.117 0.047 0.000 1.039 158 I CA -0.335 61.004 61.300 0.066 0.000 1.074 158 I CB 1.972 40.001 38.000 0.049 0.000 1.228 158 I HN 0.649 nan 8.210 nan 0.000 0.436 159 E N 7.808 128.028 120.200 0.034 0.000 2.489 159 E HA 0.213 4.566 4.350 0.005 0.000 0.232 159 E C -1.851 174.766 176.600 0.028 0.000 0.990 159 E CA -1.434 54.984 56.400 0.031 0.000 0.768 159 E CB 1.122 30.839 29.700 0.029 0.000 1.270 159 E HN 0.410 nan 8.360 nan 0.000 0.423 160 P HA -0.090 nan 4.420 nan 0.000 0.234 160 P C 0.435 177.784 177.300 0.081 0.000 1.167 160 P CA 0.807 63.925 63.100 0.029 0.000 0.763 160 P CB 0.402 32.108 31.700 0.010 0.000 0.835 161 L N -1.263 120.003 121.223 0.072 0.000 3.168 161 L HA 0.364 4.707 4.340 0.005 0.000 0.277 161 L C 1.897 178.783 176.870 0.027 0.000 1.245 161 L CA -0.403 54.486 54.840 0.082 0.000 1.035 161 L CB 0.130 42.236 42.059 0.078 0.000 1.399 161 L HN -0.210 nan 8.230 nan 0.000 0.580 162 R N 0.798 121.309 120.500 0.018 0.000 2.316 162 R HA -0.043 4.300 4.340 0.005 0.000 0.202 162 R C 0.621 176.884 176.300 -0.062 0.000 1.029 162 R CA 1.083 57.175 56.100 -0.014 0.000 1.018 162 R CB -0.072 30.229 30.300 0.000 0.000 0.888 162 R HN 0.224 nan 8.270 nan 0.000 0.471 163 D N -0.563 119.800 120.400 -0.061 0.000 2.501 163 D HA 0.149 4.792 4.640 0.005 0.000 0.224 163 D C -0.451 175.712 176.300 -0.227 0.000 1.202 163 D CA 0.036 53.959 54.000 -0.128 0.000 0.829 163 D CB 0.595 41.372 40.800 -0.038 0.000 1.023 163 D HN 0.148 nan 8.370 nan 0.000 0.499 164 L N 0.497 121.585 121.223 -0.225 0.000 2.362 164 L HA 0.406 4.748 4.340 0.005 0.000 0.271 164 L C -0.593 176.118 176.870 -0.264 0.000 1.002 164 L CA -1.014 53.688 54.840 -0.231 0.000 0.818 164 L CB 1.530 43.535 42.059 -0.091 0.000 1.298 164 L HN -0.171 nan 8.230 nan 0.000 0.420 165 Y N 0.624 120.924 120.300 -0.000 0.000 2.458 165 Y HA 0.191 4.743 4.550 0.004 0.000 0.322 165 Y C 1.286 177.202 175.900 0.028 0.000 1.259 165 Y CA -0.590 57.521 58.100 0.018 0.000 1.302 165 Y CB 0.873 39.341 38.460 0.013 0.000 1.314 165 Y HN 0.523 nan 8.280 nan 0.000 0.509 166 K N 0.708 121.257 120.400 0.249 0.000 2.052 166 K HA -0.288 4.035 4.320 0.005 0.000 0.215 166 K C 1.452 178.131 176.600 0.131 0.000 1.053 166 K CA 2.483 58.868 56.287 0.164 0.000 0.934 166 K CB -0.381 32.219 32.500 0.167 0.000 0.717 166 K HN 0.945 nan 8.250 nan 0.000 0.450 167 D N -0.012 120.465 120.400 0.128 0.000 2.117 167 D HA -0.215 4.428 4.640 0.005 0.000 0.197 167 D C 1.462 177.797 176.300 0.059 0.000 0.987 167 D CA 1.470 55.522 54.000 0.086 0.000 0.829 167 D CB -0.478 40.363 40.800 0.068 0.000 0.961 167 D HN 0.495 nan 8.370 nan 0.000 0.460 168 E N 0.452 120.692 120.200 0.067 0.000 2.077 168 E HA -0.104 4.248 4.350 0.005 0.000 0.193 168 E C 2.516 179.113 176.600 -0.006 0.000 0.989 168 E CA 0.889 57.290 56.400 0.002 0.000 0.800 168 E CB 0.042 29.731 29.700 -0.019 0.000 0.746 168 E HN 0.167 nan 8.360 nan 0.000 0.452 169 V N 1.417 121.354 119.914 0.037 0.000 2.407 169 V HA -0.265 3.857 4.120 0.005 0.000 0.248 169 V C 2.219 178.357 176.094 0.074 0.000 1.055 169 V CA 1.781 64.117 62.300 0.060 0.000 1.049 169 V CB -0.530 31.342 31.823 0.081 0.000 0.662 169 V HN 0.206 nan 8.190 nan 0.000 0.455 170 R N 0.007 120.549 120.500 0.070 0.000 2.081 170 R HA -0.170 4.172 4.340 0.005 0.000 0.235 170 R C 2.317 178.594 176.300 -0.037 0.000 1.131 170 R CA 1.737 57.878 56.100 0.068 0.000 0.960 170 R CB -0.332 30.017 30.300 0.082 0.000 0.856 170 R HN 0.625 nan 8.270 nan 0.000 0.436 171 E N 0.701 120.876 120.200 -0.042 0.000 2.051 171 E HA -0.200 4.152 4.350 0.005 0.000 0.192 171 E C 1.978 178.568 176.600 -0.015 0.000 0.991 171 E CA 0.936 57.290 56.400 -0.076 0.000 0.799 171 E CB -0.153 29.507 29.700 -0.067 0.000 0.748 171 E HN 0.092 nan 8.360 nan 0.000 0.449 172 L N 1.253 122.497 121.223 0.035 0.000 2.042 172 L HA -0.165 4.178 4.340 0.005 0.000 0.210 172 L C 2.228 179.208 176.870 0.183 0.000 1.076 172 L CA 2.075 57.003 54.840 0.148 0.000 0.749 172 L CB -0.705 41.445 42.059 0.152 0.000 0.893 172 L HN 0.050 nan 8.230 nan 0.000 0.432 173 A N -0.522 122.375 122.820 0.127 0.000 1.908 173 A HA -0.259 4.063 4.320 0.005 0.000 0.218 173 A C 2.311 179.982 177.584 0.145 0.000 1.181 173 A CA 2.131 54.269 52.037 0.169 0.000 0.627 173 A CB -0.540 18.602 19.000 0.236 0.000 0.818 173 A HN 0.555 nan 8.150 nan 0.000 0.445 174 K N -1.620 118.727 120.400 -0.087 0.000 2.026 174 K HA -0.134 4.189 4.320 0.005 0.000 0.208 174 K C 1.819 178.468 176.600 0.080 0.000 1.048 174 K CA 1.590 57.757 56.287 -0.200 0.000 0.929 174 K CB -0.396 31.812 32.500 -0.486 0.000 0.713 174 K HN 0.469 nan 8.250 nan 0.000 0.439 175 F N 1.952 121.888 119.950 -0.024 0.000 2.216 175 F HA -0.107 4.422 4.527 0.004 0.000 0.300 175 F C 1.622 177.470 175.800 0.081 0.000 1.085 175 F CA 1.190 59.208 58.000 0.030 0.000 1.326 175 F CB -0.145 38.877 39.000 0.036 0.000 1.027 175 F HN -0.092 nan 8.300 nan 0.000 0.497 176 L N -0.423 120.819 121.223 0.031 0.000 2.465 176 L HA 0.107 4.450 4.340 0.005 0.000 0.224 176 L C 1.829 178.746 176.870 0.079 0.000 1.145 176 L CA 0.853 55.684 54.840 -0.016 0.000 0.834 176 L CB -0.972 41.145 42.059 0.097 0.000 0.944 176 L HN 0.439 nan 8.230 nan 0.000 0.451 177 G N 0.007 108.874 108.800 0.111 0.000 2.144 177 G HA2 -0.239 3.724 3.960 0.005 0.000 0.218 177 G HA3 -0.239 3.724 3.960 0.005 0.000 0.218 177 G C 0.186 175.250 174.900 0.273 0.000 0.988 177 G CA -0.448 44.743 45.100 0.152 0.000 0.659 177 G HN 0.169 nan 8.290 nan 0.000 0.522 178 L N 1.223 122.655 121.223 0.349 0.000 2.456 178 L HA 0.300 4.642 4.340 0.005 0.000 0.272 178 L C -1.387 175.670 176.870 0.311 0.000 1.189 178 L CA -1.676 53.382 54.840 0.364 0.000 0.846 178 L CB 0.462 42.718 42.059 0.328 0.000 1.111 178 L HN -0.056 nan 8.230 nan 0.000 0.475 179 P HA -0.078 nan 4.420 nan 0.000 0.268 179 P C 0.386 177.514 177.300 -0.287 0.000 1.208 179 P CA -0.071 63.054 63.100 0.041 0.000 0.777 179 P CB 0.506 32.290 31.700 0.140 0.000 0.875 180 E N 2.797 122.716 120.200 -0.469 0.000 2.204 180 E HA -0.223 4.130 4.350 0.005 0.000 0.194 180 E C 1.445 177.647 176.600 -0.663 0.000 0.989 180 E CA 1.113 56.862 56.400 -1.086 0.000 0.824 180 E CB 0.002 29.456 29.700 -0.410 0.000 0.756 180 E HN 0.343 nan 8.360 nan 0.000 0.477 181 K N 0.183 120.388 120.400 -0.324 0.000 2.442 181 K HA -0.072 4.250 4.320 0.005 0.000 0.198 181 K C 1.792 178.295 176.600 -0.162 0.000 1.044 181 K CA 0.576 56.710 56.287 -0.255 0.000 0.948 181 K CB 0.157 32.444 32.500 -0.354 0.000 0.762 181 K HN 0.175 nan 8.250 nan 0.000 0.472 182 I N -0.574 119.920 120.570 -0.125 0.000 3.132 182 I HA -0.104 4.069 4.170 0.005 0.000 0.255 182 I C 1.700 177.838 176.117 0.035 0.000 1.118 182 I CA -0.049 61.270 61.300 0.032 0.000 1.463 182 I CB -0.253 37.850 38.000 0.171 0.000 1.356 182 I HN 0.092 nan 8.210 nan 0.000 0.463 183 Y N 0.505 120.863 120.300 0.097 0.000 2.497 183 Y HA 0.050 4.603 4.550 0.005 0.000 0.292 183 Y C 1.301 177.230 175.900 0.049 0.000 1.137 183 Y CA 0.722 58.869 58.100 0.078 0.000 1.285 183 Y CB -1.455 37.058 38.460 0.088 0.000 0.991 183 Y HN 0.165 nan 8.280 nan 0.000 0.556 184 N N 0.433 119.165 118.700 0.054 0.000 2.177 184 N HA 0.097 4.840 4.740 0.005 0.000 0.218 184 N C -0.170 175.325 175.510 -0.024 0.000 1.182 184 N CA -0.460 52.637 53.050 0.079 0.000 0.882 184 N CB 0.434 38.960 38.487 0.064 0.000 1.052 184 N HN 0.336 nan 8.380 nan 0.000 0.519 185 R N 0.760 121.229 120.500 -0.052 0.000 2.694 185 R HA 0.215 4.557 4.340 0.005 0.000 0.268 185 R C -0.123 176.124 176.300 -0.088 0.000 1.061 185 R CA -0.069 55.988 56.100 -0.073 0.000 1.133 185 R CB 0.566 30.829 30.300 -0.061 0.000 1.020 185 R HN -0.080 nan 8.270 nan 0.000 0.475 186 M N 2.578 122.115 119.600 -0.104 0.000 2.241 186 M HA 0.261 4.744 4.480 0.005 0.000 0.335 186 M C -1.777 174.440 176.300 -0.139 0.000 1.122 186 M CA -1.891 53.305 55.300 -0.173 0.000 1.164 186 M CB 0.892 33.427 32.600 -0.108 0.000 1.459 186 M HN 0.580 nan 8.290 nan 0.000 0.461 187 P HA 0.113 nan 4.420 nan 0.000 0.269 187 P C -1.382 175.945 177.300 0.045 0.000 1.209 187 P CA 0.125 63.158 63.100 -0.111 0.000 0.776 187 P CB 0.378 31.961 31.700 -0.195 0.000 0.876 188 F N 3.932 123.824 119.950 -0.098 0.000 2.539 188 F HA 0.432 4.962 4.527 0.004 0.000 0.318 188 F C -2.255 173.489 175.800 -0.094 0.000 1.135 188 F CA -2.690 55.251 58.000 -0.099 0.000 0.915 188 F CB 1.252 40.214 39.000 -0.062 0.000 1.176 188 F HN 0.194 nan 8.300 nan 0.000 0.440 189 P HA 0.198 nan 4.420 nan 0.000 0.269 189 P C 0.640 177.667 177.300 -0.456 0.000 1.215 189 P CA 0.075 62.888 63.100 -0.479 0.000 0.780 189 P CB 0.928 32.333 31.700 -0.491 0.000 0.898 190 G N 2.648 111.280 108.800 -0.281 0.000 2.446 190 G HA2 -0.171 3.792 3.960 0.005 0.000 0.217 190 G HA3 -0.171 3.792 3.960 0.005 0.000 0.217 190 G C -0.726 174.021 174.900 -0.254 0.000 1.168 190 G CA 0.481 45.428 45.100 -0.255 0.000 0.771 190 G HN 0.529 nan 8.290 nan 0.000 0.551 191 P HA 0.090 nan 4.420 nan 0.000 0.242 191 P C 1.544 178.698 177.300 -0.244 0.000 1.197 191 P CA 1.171 64.148 63.100 -0.205 0.000 0.765 191 P CB -0.175 31.395 31.700 -0.216 0.000 0.936 192 G N 1.535 110.084 108.800 -0.417 0.000 2.634 192 G HA2 -0.352 3.611 3.960 0.005 0.000 0.309 192 G HA3 -0.352 3.611 3.960 0.005 0.000 0.309 192 G C 0.853 175.533 174.900 -0.366 0.000 1.265 192 G CA 0.377 45.151 45.100 -0.544 0.000 0.998 192 G HN 0.295 nan 8.290 nan 0.000 0.551 193 L N 1.449 122.674 121.223 0.004 0.000 2.456 193 L HA 0.114 4.457 4.340 0.005 0.000 0.224 193 L C 3.313 180.061 176.870 -0.203 0.000 1.148 193 L CA 1.295 56.129 54.840 -0.011 0.000 0.825 193 L CB -0.720 41.439 42.059 0.166 0.000 0.937 193 L HN 0.720 nan 8.230 nan 0.000 0.450 194 A N 0.363 122.894 122.820 -0.482 0.000 2.019 194 A HA -0.127 4.195 4.320 0.005 0.000 0.219 194 A C 2.026 179.397 177.584 -0.356 0.000 1.164 194 A CA 1.744 53.372 52.037 -0.681 0.000 0.644 194 A CB -0.551 17.743 19.000 -1.177 0.000 0.805 194 A HN 0.347 nan 8.150 nan 0.000 0.449 195 V N -4.517 115.224 119.914 -0.289 0.000 3.596 195 V HA 0.268 4.391 4.120 0.005 0.000 0.289 195 V C 1.124 177.138 176.094 -0.132 0.000 1.336 195 V CA 0.167 62.354 62.300 -0.189 0.000 1.137 195 V CB -0.466 31.243 31.823 -0.191 0.000 0.966 195 V HN 0.351 nan 8.190 nan 0.000 0.428 196 R N 0.381 120.799 120.500 -0.137 0.000 2.432 196 R HA 0.456 4.799 4.340 0.005 0.000 0.260 196 R C -0.292 175.980 176.300 -0.048 0.000 0.935 196 R CA 0.169 56.222 56.100 -0.077 0.000 1.080 196 R CB 1.172 31.439 30.300 -0.055 0.000 1.155 196 R HN 0.476 nan 8.270 nan 0.000 0.531 197 V N 2.985 122.866 119.914 -0.054 0.000 2.443 197 V HA 0.302 4.424 4.120 0.005 0.000 0.293 197 V C -0.021 176.065 176.094 -0.013 0.000 1.021 197 V CA -0.881 61.404 62.300 -0.026 0.000 0.848 197 V CB 2.333 34.143 31.823 -0.021 0.000 0.998 197 V HN -0.013 nan 8.190 nan 0.000 0.424 198 I N 4.845 125.423 120.570 0.013 0.000 2.471 198 I HA 0.578 4.751 4.170 0.005 0.000 0.286 198 I C 1.055 177.185 176.117 0.022 0.000 1.079 198 I CA 1.108 62.428 61.300 0.033 0.000 1.398 198 I CB 0.059 38.097 38.000 0.065 0.000 1.403 198 I HN 0.925 nan 8.210 nan 0.000 0.530 199 G N 6.297 115.106 108.800 0.015 0.000 2.548 199 G HA2 -0.177 3.786 3.960 0.005 0.000 0.208 199 G HA3 -0.177 3.786 3.960 0.005 0.000 0.208 199 G C -0.240 174.667 174.900 0.011 0.000 1.308 199 G CA -0.421 44.688 45.100 0.014 0.000 0.924 199 G HN 0.798 nan 8.290 nan 0.000 0.540 200 E N -0.627 119.586 120.200 0.022 0.000 2.414 200 E HA 0.356 4.709 4.350 0.005 0.000 0.263 200 E C 0.291 176.921 176.600 0.050 0.000 1.000 200 E CA -0.352 56.069 56.400 0.035 0.000 0.914 200 E CB 0.600 30.326 29.700 0.043 0.000 0.948 200 E HN 0.551 nan 8.360 nan 0.000 0.444 201 V N 4.697 124.651 119.914 0.067 0.000 2.465 201 V HA 0.311 4.434 4.120 0.005 0.000 0.279 201 V C 0.392 176.640 176.094 0.256 0.000 1.045 201 V CA 0.006 62.379 62.300 0.121 0.000 0.938 201 V CB 1.194 33.033 31.823 0.027 0.000 0.986 201 V HN 0.903 nan 8.190 nan 0.000 0.467 202 T N 2.275 116.988 114.554 0.266 0.000 2.883 202 T HA 0.484 4.837 4.350 0.005 0.000 0.301 202 T C -2.384 172.358 174.700 0.070 0.000 1.158 202 T CA -1.927 60.271 62.100 0.164 0.000 1.007 202 T CB 2.298 71.198 68.868 0.053 0.000 1.186 202 T HN 0.266 nan 8.240 nan 0.000 0.499 203 P HA -0.093 nan 4.420 nan 0.000 0.216 203 P C 1.410 178.656 177.300 -0.090 0.000 1.153 203 P CA 1.094 63.892 63.100 -0.503 0.000 0.858 203 P CB 0.173 31.499 31.700 -0.624 0.000 0.789 204 E N 0.051 120.215 120.200 -0.061 0.000 2.077 204 E HA -0.180 4.173 4.350 0.005 0.000 0.193 204 E C 1.785 178.410 176.600 0.041 0.000 0.989 204 E CA 1.542 57.940 56.400 -0.004 0.000 0.800 204 E CB -0.502 29.193 29.700 -0.008 0.000 0.746 204 E HN 0.108 nan 8.360 nan 0.000 0.452 205 K N -0.101 120.336 120.400 0.062 0.000 2.097 205 K HA -0.076 4.247 4.320 0.005 0.000 0.205 205 K C 1.980 178.644 176.600 0.107 0.000 1.050 205 K CA 1.096 57.428 56.287 0.076 0.000 0.938 205 K CB -0.093 32.453 32.500 0.077 0.000 0.718 205 K HN 0.186 nan 8.250 nan 0.000 0.442 206 I N 1.125 121.801 120.570 0.178 0.000 2.315 206 I HA -0.218 3.954 4.170 0.005 0.000 0.248 206 I C 2.459 178.680 176.117 0.174 0.000 1.117 206 I CA 1.237 62.675 61.300 0.230 0.000 1.404 206 I CB -0.769 37.506 38.000 0.459 0.000 1.071 206 I HN 0.220 nan 8.210 nan 0.000 0.419 207 R N 1.215 121.796 120.500 0.136 0.000 2.081 207 R HA -0.150 4.193 4.340 0.005 0.000 0.235 207 R C 2.366 178.708 176.300 0.071 0.000 1.131 207 R CA 1.428 57.585 56.100 0.095 0.000 0.960 207 R CB -0.148 30.188 30.300 0.060 0.000 0.856 207 R HN 0.240 nan 8.270 nan 0.000 0.436 208 I N -0.078 120.528 120.570 0.060 0.000 2.179 208 I HA -0.255 3.918 4.170 0.005 0.000 0.242 208 I C 2.404 178.549 176.117 0.047 0.000 1.088 208 I CA 1.070 62.396 61.300 0.043 0.000 1.357 208 I CB -0.273 37.748 38.000 0.035 0.000 1.051 208 I HN 0.110 nan 8.210 nan 0.000 0.409 209 V N 1.155 121.105 119.914 0.060 0.000 2.626 209 V HA -0.241 3.882 4.120 0.005 0.000 0.252 209 V C 2.677 178.817 176.094 0.077 0.000 1.067 209 V CA 1.770 64.106 62.300 0.061 0.000 1.081 209 V CB -0.559 31.299 31.823 0.060 0.000 0.686 209 V HN 0.385 nan 8.190 nan 0.000 0.468 210 R N -0.116 120.438 120.500 0.090 0.000 2.081 210 R HA -0.186 4.157 4.340 0.005 0.000 0.235 210 R C 2.176 178.510 176.300 0.058 0.000 1.131 210 R CA 2.218 58.371 56.100 0.089 0.000 0.960 210 R CB -0.261 30.100 30.300 0.102 0.000 0.856 210 R HN 0.639 nan 8.270 nan 0.000 0.436 211 E N -0.115 120.113 120.200 0.047 0.000 2.072 211 E HA -0.153 4.199 4.350 0.005 0.000 0.191 211 E C 1.955 178.568 176.600 0.022 0.000 0.985 211 E CA 1.137 57.554 56.400 0.027 0.000 0.801 211 E CB -0.086 29.625 29.700 0.019 0.000 0.750 211 E HN 0.489 nan 8.360 nan 0.000 0.452 212 A N 1.358 124.194 122.820 0.027 0.000 1.930 212 A HA -0.228 4.095 4.320 0.005 0.000 0.217 212 A C 1.928 179.533 177.584 0.035 0.000 1.175 212 A CA 1.752 53.802 52.037 0.022 0.000 0.627 212 A CB -0.630 18.382 19.000 0.021 0.000 0.815 212 A HN 0.176 nan 8.150 nan 0.000 0.443 213 N N 0.036 118.770 118.700 0.057 0.000 2.120 213 N HA -0.075 4.667 4.740 0.005 0.000 0.188 213 N C 1.732 177.270 175.510 0.046 0.000 1.024 213 N CA 1.651 54.749 53.050 0.081 0.000 0.852 213 N CB -0.287 38.268 38.487 0.113 0.000 1.003 213 N HN 0.367 nan 8.380 nan 0.000 0.424 214 A N 0.344 123.178 122.820 0.024 0.000 1.902 214 A HA -0.073 4.250 4.320 0.005 0.000 0.217 214 A C 2.215 179.798 177.584 -0.002 0.000 1.181 214 A CA 1.036 53.073 52.037 0.000 0.000 0.623 214 A CB -0.704 18.293 19.000 -0.005 0.000 0.818 214 A HN 0.381 nan 8.150 nan 0.000 0.443 215 I N -0.592 119.980 120.570 0.002 0.000 2.179 215 I HA -0.215 3.957 4.170 0.005 0.000 0.242 215 I C 2.375 178.489 176.117 -0.005 0.000 1.088 215 I CA 1.107 62.405 61.300 -0.004 0.000 1.357 215 I CB -0.339 37.658 38.000 -0.005 0.000 1.051 215 I HN 0.156 nan 8.210 nan 0.000 0.409 216 V N 0.798 120.716 119.914 0.006 0.000 2.255 216 V HA -0.296 3.827 4.120 0.005 0.000 0.247 216 V C 2.400 178.498 176.094 0.007 0.000 1.051 216 V CA 2.021 64.325 62.300 0.006 0.000 1.018 216 V CB -0.678 31.162 31.823 0.028 0.000 0.641 216 V HN 0.442 nan 8.190 nan 0.000 0.445 217 E N -0.272 119.937 120.200 0.016 0.000 2.077 217 E HA -0.260 4.092 4.350 0.005 0.000 0.193 217 E C 2.233 178.822 176.600 -0.018 0.000 0.989 217 E CA 1.488 57.890 56.400 0.003 0.000 0.800 217 E CB -0.163 29.532 29.700 -0.008 0.000 0.746 217 E HN 0.691 nan 8.360 nan 0.000 0.452 218 E N 0.577 120.763 120.200 -0.023 0.000 2.051 218 E HA -0.188 4.165 4.350 0.005 0.000 0.192 218 E C 2.089 178.673 176.600 -0.026 0.000 0.991 218 E CA 0.937 57.320 56.400 -0.029 0.000 0.799 218 E CB 0.093 29.777 29.700 -0.026 0.000 0.748 218 E HN 0.143 nan 8.360 nan 0.000 0.449 219 E N 0.271 120.457 120.200 -0.024 0.000 2.152 219 E HA -0.106 4.247 4.350 0.005 0.000 0.192 219 E C 2.276 178.856 176.600 -0.032 0.000 0.983 219 E CA 0.519 56.900 56.400 -0.031 0.000 0.818 219 E CB -0.163 29.514 29.700 -0.039 0.000 0.758 219 E HN 0.124 nan 8.360 nan 0.000 0.467 220 V N 1.883 121.781 119.914 -0.026 0.000 2.358 220 V HA -0.194 3.929 4.120 0.005 0.000 0.246 220 V C 2.506 178.592 176.094 -0.013 0.000 1.047 220 V CA 1.748 64.037 62.300 -0.018 0.000 1.035 220 V CB -0.347 31.475 31.823 -0.001 0.000 0.658 220 V HN 0.250 nan 8.190 nan 0.000 0.452 221 E N 0.746 120.935 120.200 -0.018 0.000 2.072 221 E HA -0.256 4.097 4.350 0.005 0.000 0.191 221 E C 2.424 179.012 176.600 -0.021 0.000 0.985 221 E CA 1.483 57.870 56.400 -0.021 0.000 0.801 221 E CB -0.128 29.552 29.700 -0.034 0.000 0.750 221 E HN 0.512 nan 8.360 nan 0.000 0.452 222 R N 0.033 120.519 120.500 -0.024 0.000 2.127 222 R HA -0.082 4.261 4.340 0.005 0.000 0.238 222 R C 1.950 178.239 176.300 -0.019 0.000 1.134 222 R CA 1.357 57.444 56.100 -0.023 0.000 0.975 222 R CB -0.228 30.057 30.300 -0.025 0.000 0.865 222 R HN 0.126 nan 8.270 nan 0.000 0.447 223 A N -0.466 122.342 122.820 -0.020 0.000 2.238 223 A HA 0.222 4.545 4.320 0.005 0.000 0.208 223 A C 1.251 178.831 177.584 -0.007 0.000 1.177 223 A CA 0.637 52.663 52.037 -0.017 0.000 0.804 223 A CB -0.198 18.787 19.000 -0.025 0.000 0.823 223 A HN 0.568 nan 8.150 nan 0.000 0.482 224 G N -1.092 107.705 108.800 -0.005 0.000 2.143 224 G HA2 -0.223 3.740 3.960 0.005 0.000 0.248 224 G HA3 -0.223 3.740 3.960 0.005 0.000 0.248 224 G C 0.057 174.964 174.900 0.012 0.000 0.991 224 G CA 0.342 45.444 45.100 0.003 0.000 0.689 224 G HN 0.449 nan 8.290 nan 0.000 0.522 225 L N 0.303 121.533 121.223 0.011 0.000 2.349 225 L HA 0.563 4.906 4.340 0.005 0.000 0.275 225 L C 0.674 177.563 176.870 0.031 0.000 1.115 225 L CA -0.636 54.218 54.840 0.023 0.000 0.820 225 L CB 0.803 42.873 42.059 0.019 0.000 1.135 225 L HN -0.007 nan 8.230 nan 0.000 0.445 226 R N 3.312 123.840 120.500 0.048 0.000 2.564 226 R HA 0.360 4.703 4.340 0.005 0.000 0.282 226 R C -2.414 173.939 176.300 0.088 0.000 1.573 226 R CA -1.399 54.735 56.100 0.056 0.000 1.588 226 R CB 0.454 30.787 30.300 0.054 0.000 1.154 226 R HN 0.431 nan 8.270 nan 0.000 0.606 227 P HA 0.151 nan 4.420 nan 0.000 0.281 227 P C 0.764 178.186 177.300 0.204 0.000 1.281 227 P CA -0.693 62.501 63.100 0.158 0.000 0.811 227 P CB 1.409 33.199 31.700 0.150 0.000 1.154 228 W N 0.467 121.818 121.300 0.086 0.000 2.379 228 W HA -0.019 4.644 4.660 0.004 0.000 0.307 228 W C -0.253 176.344 176.519 0.130 0.000 1.200 228 W CA 1.229 58.632 57.345 0.097 0.000 1.297 228 W CB 0.395 29.910 29.460 0.092 0.000 1.140 228 W HN 0.385 nan 8.180 nan 0.000 0.507 229 Q N -0.802 119.176 119.800 0.297 0.000 2.418 229 Q HA 0.540 4.883 4.340 0.005 0.000 0.282 229 Q C -1.511 174.653 176.000 0.275 0.000 1.044 229 Q CA -0.480 55.487 55.803 0.273 0.000 0.813 229 Q CB 2.492 31.517 28.738 0.478 0.000 1.428 229 Q HN -0.049 nan 8.270 nan 0.000 0.402 230 A N 2.173 125.165 122.820 0.287 0.000 2.442 230 A HA 0.821 5.144 4.320 0.005 0.000 0.284 230 A C -1.424 176.322 177.584 0.270 0.000 1.058 230 A CA -0.420 51.709 52.037 0.153 0.000 0.738 230 A CB 0.440 19.500 19.000 0.100 0.000 1.242 230 A HN 0.623 nan 8.150 nan 0.000 0.421 231 F N -0.144 119.863 119.950 0.095 0.000 2.831 231 F HA 0.916 5.445 4.527 0.004 0.000 0.318 231 F C -0.259 175.560 175.800 0.030 0.000 1.174 231 F CA -0.861 57.180 58.000 0.069 0.000 0.918 231 F CB 1.010 40.066 39.000 0.092 0.000 1.364 231 F HN 0.875 nan 8.300 nan 0.000 0.475 232 A N 0.757 123.743 122.820 0.278 0.000 2.356 232 A HA 0.877 5.199 4.320 0.005 0.000 0.323 232 A C -1.681 175.967 177.584 0.107 0.000 1.119 232 A CA -0.924 51.170 52.037 0.096 0.000 0.790 232 A CB 1.700 20.736 19.000 0.061 0.000 1.273 232 A HN 0.934 nan 8.150 nan 0.000 0.452 233 V N 1.875 121.736 119.914 -0.087 0.000 2.638 233 V HA 0.369 4.492 4.120 0.005 0.000 0.306 233 V C -0.924 175.091 176.094 -0.132 0.000 1.052 233 V CA -0.495 61.701 62.300 -0.173 0.000 0.885 233 V CB 1.625 33.099 31.823 -0.582 0.000 0.999 233 V HN 0.823 nan 8.190 nan 0.000 0.424 234 L N 5.044 126.230 121.223 -0.062 0.000 2.283 234 L HA 0.402 4.744 4.340 0.005 0.000 0.287 234 L C 0.842 177.703 176.870 -0.016 0.000 1.073 234 L CA 0.497 55.323 54.840 -0.023 0.000 0.822 234 L CB 0.589 42.651 42.059 0.005 0.000 1.186 234 L HN 0.633 nan 8.230 nan 0.000 0.436 235 L N 4.675 125.896 121.223 -0.003 0.000 2.217 235 L HA 0.100 4.442 4.340 0.005 0.000 0.211 235 L C 1.754 178.653 176.870 0.047 0.000 1.107 235 L CA 0.986 55.848 54.840 0.038 0.000 0.783 235 L CB -0.540 41.557 42.059 0.062 0.000 0.919 235 L HN 1.008 nan 8.230 nan 0.000 0.442 236 G N -0.634 108.188 108.800 0.037 0.000 2.284 236 G HA2 -0.265 3.698 3.960 0.005 0.000 0.230 236 G HA3 -0.265 3.698 3.960 0.005 0.000 0.230 236 G C 0.382 175.303 174.900 0.034 0.000 1.021 236 G CA 0.069 45.190 45.100 0.034 0.000 0.619 236 G HN 0.081 nan 8.290 nan 0.000 0.510 237 V N 1.949 121.889 119.914 0.043 0.000 2.715 237 V HA 0.482 4.605 4.120 0.005 0.000 0.299 237 V C 0.595 176.727 176.094 0.063 0.000 1.054 237 V CA 0.463 62.791 62.300 0.046 0.000 1.077 237 V CB 1.357 33.214 31.823 0.056 0.000 0.972 237 V HN 0.426 nan 8.190 nan 0.000 0.484 238 K N 2.404 122.851 120.400 0.078 0.000 2.385 238 K HA 0.803 5.126 4.320 0.005 0.000 0.248 238 K C -0.532 176.232 176.600 0.274 0.000 0.955 238 K CA -0.716 55.664 56.287 0.156 0.000 0.816 238 K CB 2.428 35.026 32.500 0.163 0.000 1.250 238 K HN 0.864 nan 8.250 nan 0.000 0.434 239 T N -2.663 112.062 114.554 0.285 0.000 2.868 239 T HA 0.518 4.871 4.350 0.005 0.000 0.306 239 T C -0.407 174.266 174.700 -0.044 0.000 1.224 239 T CA -0.961 61.265 62.100 0.209 0.000 1.012 239 T CB 1.062 69.989 68.868 0.100 0.000 1.221 239 T HN 0.364 nan 8.240 nan 0.000 0.499 240 V N -0.432 119.327 119.914 -0.259 0.000 2.716 240 V HA 0.983 5.105 4.120 0.005 0.000 0.304 240 V C 0.624 176.629 176.094 -0.148 0.000 1.053 240 V CA -0.098 61.995 62.300 -0.345 0.000 0.984 240 V CB 0.856 32.387 31.823 -0.487 0.000 1.021 240 V HN 1.361 nan 8.190 nan 0.000 0.467 241 G N 0.487 109.216 108.800 -0.119 0.000 2.795 241 G HA2 0.548 4.511 3.960 0.005 0.000 0.267 241 G HA3 0.548 4.511 3.960 0.005 0.000 0.267 241 G C 0.288 175.153 174.900 -0.057 0.000 1.362 241 G CA -0.094 44.966 45.100 -0.065 0.000 1.048 241 G HN 1.769 nan 8.290 nan 0.000 0.547 242 V N -2.259 117.633 119.914 -0.035 0.000 3.319 242 V HA 0.362 4.485 4.120 0.005 0.000 0.317 242 V C 0.090 176.171 176.094 -0.023 0.000 1.411 242 V CA 0.074 62.358 62.300 -0.026 0.000 1.112 242 V CB -1.007 30.809 31.823 -0.012 0.000 1.031 242 V HN 0.696 nan 8.190 nan 0.000 0.448 243 Q N -0.366 119.417 119.800 -0.028 0.000 2.397 243 Q HA 0.753 5.096 4.340 0.005 0.000 0.275 243 Q C 0.443 176.426 176.000 -0.029 0.000 1.090 243 Q CA -0.322 55.467 55.803 -0.023 0.000 0.809 243 Q CB 2.214 30.941 28.738 -0.020 0.000 1.362 243 Q HN 0.669 nan 8.270 nan 0.000 0.431 244 G N 2.118 110.904 108.800 -0.023 0.000 2.556 244 G HA2 -0.342 3.621 3.960 0.005 0.000 0.283 244 G HA3 -0.342 3.621 3.960 0.005 0.000 0.283 244 G C -0.562 174.322 174.900 -0.028 0.000 1.177 244 G CA 0.364 45.450 45.100 -0.023 0.000 0.978 244 G HN 0.883 nan 8.290 nan 0.000 0.554 245 D N 2.116 122.498 120.400 -0.031 0.000 2.383 245 D HA 0.295 4.938 4.640 0.005 0.000 0.245 245 D C 1.932 178.198 176.300 -0.057 0.000 1.263 245 D CA 0.136 54.115 54.000 -0.035 0.000 0.936 245 D CB -0.466 40.317 40.800 -0.028 0.000 1.053 245 D HN 0.752 nan 8.370 nan 0.000 0.507 246 I N 0.465 121.000 120.570 -0.059 0.000 3.550 246 I HA 0.075 4.248 4.170 0.005 0.000 0.295 246 I C 1.098 177.140 176.117 -0.126 0.000 1.291 246 I CA 0.146 61.395 61.300 -0.084 0.000 1.298 246 I CB 0.034 37.998 38.000 -0.061 0.000 1.026 246 I HN 0.065 nan 8.210 nan 0.000 0.491 247 R N 1.277 121.709 120.500 -0.114 0.000 2.437 247 R HA 0.433 4.776 4.340 0.005 0.000 0.257 247 R C 0.537 176.736 176.300 -0.169 0.000 0.927 247 R CA 0.081 56.100 56.100 -0.135 0.000 1.078 247 R CB 0.800 31.075 30.300 -0.042 0.000 1.161 247 R HN 0.380 nan 8.270 nan 0.000 0.529 248 A N 1.106 123.838 122.820 -0.146 0.000 2.354 248 A HA 0.280 4.603 4.320 0.005 0.000 0.281 248 A C -0.947 176.537 177.584 -0.167 0.000 1.174 248 A CA -0.205 51.781 52.037 -0.084 0.000 0.828 248 A CB -0.067 18.910 19.000 -0.038 0.000 1.099 248 A HN 0.158 nan 8.150 nan 0.000 0.516 249 Y N 2.253 122.555 120.300 0.005 0.000 2.377 249 Y HA 0.299 4.851 4.550 0.003 0.000 0.330 249 Y C 0.892 176.794 175.900 0.005 0.000 1.108 249 Y CA 0.929 59.032 58.100 0.006 0.000 1.308 249 Y CB 0.997 39.462 38.460 0.008 0.000 1.216 249 Y HN 0.603 nan 8.280 nan 0.000 0.518 250 K N 2.258 122.723 120.400 0.108 0.000 2.295 250 K HA 0.346 4.669 4.320 0.005 0.000 0.239 250 K C -0.522 176.126 176.600 0.081 0.000 0.991 250 K CA -1.226 55.101 56.287 0.068 0.000 0.845 250 K CB 1.413 33.923 32.500 0.017 0.000 1.197 250 K HN 0.484 nan 8.250 nan 0.000 0.441 251 E N 1.002 121.234 120.200 0.054 0.000 2.392 251 E HA 0.155 4.508 4.350 0.005 0.000 0.256 251 E C -0.452 176.172 176.600 0.040 0.000 1.145 251 E CA 0.147 56.576 56.400 0.048 0.000 0.929 251 E CB 0.885 30.605 29.700 0.034 0.000 0.998 251 E HN 0.418 nan 8.360 nan 0.000 0.442 252 T N 1.629 116.206 114.554 0.039 0.000 2.824 252 T HA 0.464 4.817 4.350 0.005 0.000 0.282 252 T C -0.053 174.658 174.700 0.019 0.000 0.993 252 T CA -0.610 61.511 62.100 0.035 0.000 0.967 252 T CB 0.825 69.722 68.868 0.049 0.000 0.960 252 T HN 0.159 nan 8.240 nan 0.000 0.441 253 I N 2.650 123.227 120.570 0.011 0.000 2.441 253 I HA 0.629 4.801 4.170 0.005 0.000 0.295 253 I C 0.242 176.351 176.117 -0.013 0.000 0.994 253 I CA -0.971 60.322 61.300 -0.011 0.000 1.144 253 I CB 1.424 39.419 38.000 -0.007 0.000 1.314 253 I HN 0.717 nan 8.210 nan 0.000 0.445 254 A N 6.730 129.506 122.820 -0.074 0.000 2.304 254 A HA 0.693 5.016 4.320 0.005 0.000 0.323 254 A C -0.612 176.903 177.584 -0.115 0.000 1.195 254 A CA -0.491 51.500 52.037 -0.076 0.000 0.826 254 A CB 1.119 20.023 19.000 -0.160 0.000 1.184 254 A HN 0.420 nan 8.150 nan 0.000 0.496 255 V N 2.780 122.696 119.914 0.004 0.000 2.394 255 V HA 0.552 4.675 4.120 0.005 0.000 0.282 255 V C 0.117 176.214 176.094 0.004 0.000 1.031 255 V CA -0.503 61.811 62.300 0.024 0.000 0.881 255 V CB 1.273 33.184 31.823 0.148 0.000 0.982 255 V HN 0.889 nan 8.190 nan 0.000 0.451 256 R N 5.180 125.526 120.500 -0.256 0.000 2.409 256 R HA 0.682 5.025 4.340 0.005 0.000 0.313 256 R C -1.423 174.694 176.300 -0.305 0.000 0.953 256 R CA -0.380 55.495 56.100 -0.375 0.000 0.849 256 R CB 0.770 30.580 30.300 -0.816 0.000 1.171 256 R HN 0.706 nan 8.270 nan 0.000 0.458 257 I N 5.780 126.364 120.570 0.024 0.000 2.468 257 I HA 0.425 4.598 4.170 0.005 0.000 0.285 257 I C -0.637 175.567 176.117 0.145 0.000 1.039 257 I CA -1.112 60.260 61.300 0.119 0.000 1.074 257 I CB 1.964 40.094 38.000 0.217 0.000 1.228 257 I HN 0.415 nan 8.210 nan 0.000 0.436 258 V N 1.652 121.663 119.914 0.161 0.000 3.040 258 V HA 0.655 4.778 4.120 0.005 0.000 0.312 258 V C -0.751 175.469 176.094 0.209 0.000 1.115 258 V CA -0.672 61.726 62.300 0.163 0.000 0.998 258 V CB 2.219 34.132 31.823 0.150 0.000 1.042 258 V HN 0.686 nan 8.190 nan 0.000 0.433 259 E N 1.250 121.535 120.200 0.142 0.000 2.183 259 E HA 0.756 5.109 4.350 0.005 0.000 0.271 259 E C -0.867 175.761 176.600 0.045 0.000 0.919 259 E CA -0.477 56.008 56.400 0.141 0.000 0.781 259 E CB 1.985 31.744 29.700 0.097 0.000 1.140 259 E HN 0.890 nan 8.360 nan 0.000 0.402 260 S N 1.941 117.660 115.700 0.031 0.000 2.567 260 S HA 0.334 4.806 4.470 0.005 0.000 0.270 260 S C -0.077 174.417 174.600 -0.177 0.000 1.152 260 S CA -0.561 57.495 58.200 -0.239 0.000 0.835 260 S CB 0.870 63.629 63.200 -0.736 0.000 1.115 260 S HN 0.579 nan 8.310 nan 0.000 0.459 261 I N 1.348 121.776 120.570 -0.237 0.000 2.731 261 I HA 0.133 4.306 4.170 0.005 0.000 0.260 261 I C 1.149 177.163 176.117 -0.172 0.000 1.138 261 I CA 0.727 61.968 61.300 -0.098 0.000 1.461 261 I CB 0.054 38.013 38.000 -0.068 0.000 1.128 261 I HN 0.778 nan 8.210 nan 0.000 0.438 262 D N -1.174 118.971 120.400 -0.425 0.000 2.486 262 D HA 0.161 4.803 4.640 0.005 0.000 0.243 262 D C 1.407 177.372 176.300 -0.558 0.000 1.146 262 D CA 0.777 54.585 54.000 -0.321 0.000 0.821 262 D CB 0.580 41.295 40.800 -0.142 0.000 1.201 262 D HN 0.252 nan 8.370 nan 0.000 0.525 263 G N 0.621 108.863 108.800 -0.930 0.000 2.213 263 G HA2 -0.324 3.639 3.960 0.005 0.000 0.236 263 G HA3 -0.324 3.639 3.960 0.005 0.000 0.236 263 G C 1.145 175.852 174.900 -0.320 0.000 0.991 263 G CA 0.523 45.163 45.100 -0.768 0.000 0.629 263 G HN 0.163 nan 8.290 nan 0.000 0.517 264 M N 1.166 120.619 119.600 -0.245 0.000 2.156 264 M HA 0.120 4.603 4.480 0.005 0.000 0.264 264 M C 1.531 177.749 176.300 -0.136 0.000 1.067 264 M CA 2.147 57.364 55.300 -0.139 0.000 1.131 264 M CB -1.183 31.354 32.600 -0.105 0.000 1.368 264 M HN 0.747 nan 8.290 nan 0.000 0.416 265 T N -1.349 113.104 114.554 -0.170 0.000 2.876 265 T HA 0.820 5.172 4.350 0.005 0.000 0.289 265 T C -0.786 173.809 174.700 -0.176 0.000 1.014 265 T CA -0.779 61.240 62.100 -0.136 0.000 0.986 265 T CB 2.700 71.507 68.868 -0.102 0.000 1.021 265 T HN 0.271 nan 8.240 nan 0.000 0.458 266 A N 2.522 125.265 122.820 -0.129 0.000 2.606 266 A HA 0.819 5.141 4.320 0.005 0.000 0.293 266 A C -1.266 176.283 177.584 -0.058 0.000 1.082 266 A CA -1.150 50.816 52.037 -0.118 0.000 0.685 266 A CB 1.510 20.428 19.000 -0.136 0.000 1.284 266 A HN 1.128 nan 8.150 nan 0.000 0.408 267 N N 0.673 119.357 118.700 -0.027 0.000 2.238 267 N HA 0.613 5.356 4.740 0.005 0.000 0.302 267 N C -0.276 175.246 175.510 0.021 0.000 1.072 267 N CA -0.022 53.024 53.050 -0.006 0.000 0.792 267 N CB 2.297 40.785 38.487 0.003 0.000 1.425 267 N HN 0.984 nan 8.380 nan 0.000 0.478 268 A N 1.974 124.800 122.820 0.009 0.000 2.511 268 A HA 0.178 4.501 4.320 0.005 0.000 0.242 268 A C 0.501 178.147 177.584 0.104 0.000 1.069 268 A CA -0.253 51.797 52.037 0.022 0.000 0.763 268 A CB 0.001 18.965 19.000 -0.061 0.000 1.001 268 A HN 0.852 nan 8.150 nan 0.000 0.498 269 M N 2.382 122.095 119.600 0.188 0.000 2.235 269 M HA 0.135 4.618 4.480 0.005 0.000 0.351 269 M C 0.355 176.787 176.300 0.220 0.000 1.178 269 M CA -0.268 55.142 55.300 0.185 0.000 1.143 269 M CB 0.486 33.188 32.600 0.170 0.000 1.530 269 M HN 0.780 nan 8.290 nan 0.000 0.461 270 N N 4.607 123.391 118.700 0.141 0.000 2.739 270 N HA 0.169 4.912 4.740 0.005 0.000 0.266 270 N C -1.608 173.952 175.510 0.084 0.000 1.168 270 N CA -0.219 52.907 53.050 0.126 0.000 1.055 270 N CB -0.105 38.435 38.487 0.089 0.000 1.393 270 N HN 0.451 nan 8.380 nan 0.000 0.514 271 V N 4.275 124.217 119.914 0.047 0.000 2.555 271 V HA 0.234 4.356 4.120 0.005 0.000 0.286 271 V C -1.644 174.451 176.094 0.003 0.000 1.044 271 V CA -1.347 60.933 62.300 -0.035 0.000 1.026 271 V CB 0.707 32.403 31.823 -0.213 0.000 0.981 271 V HN 0.548 nan 8.190 nan 0.000 0.480 272 P HA -0.084 nan 4.420 nan 0.000 0.264 272 P C 0.657 178.009 177.300 0.088 0.000 1.183 272 P CA 0.173 63.309 63.100 0.060 0.000 0.763 272 P CB 0.406 32.123 31.700 0.028 0.000 0.807 273 W N 3.856 125.125 121.300 -0.052 0.000 2.321 273 W HA -0.233 4.429 4.660 0.004 0.000 0.306 273 W C 1.159 177.647 176.519 -0.052 0.000 1.217 273 W CA 1.564 58.878 57.345 -0.052 0.000 1.257 273 W CB 0.027 29.469 29.460 -0.029 0.000 1.145 273 W HN 0.510 nan 8.180 nan 0.000 0.509 274 E N -0.186 119.990 120.200 -0.041 0.000 2.153 274 E HA -0.215 4.137 4.350 0.005 0.000 0.194 274 E C 1.995 178.471 176.600 -0.206 0.000 0.988 274 E CA 1.571 57.877 56.400 -0.157 0.000 0.811 274 E CB -0.340 29.330 29.700 -0.049 0.000 0.746 274 E HN 0.171 nan 8.360 nan 0.000 0.466 275 V N 1.342 121.160 119.914 -0.160 0.000 2.379 275 V HA -0.223 3.900 4.120 0.005 0.000 0.245 275 V C 2.279 178.233 176.094 -0.233 0.000 1.044 275 V CA 1.278 63.484 62.300 -0.157 0.000 1.036 275 V CB -0.377 31.378 31.823 -0.112 0.000 0.664 275 V HN 0.259 nan 8.190 nan 0.000 0.453 276 L N -0.469 120.555 121.223 -0.333 0.000 2.046 276 L HA -0.233 4.109 4.340 0.005 0.000 0.208 276 L C 2.714 179.308 176.870 -0.460 0.000 1.077 276 L CA 1.648 56.236 54.840 -0.420 0.000 0.747 276 L CB -0.605 41.145 42.059 -0.514 0.000 0.896 276 L HN 0.382 nan 8.230 nan 0.000 0.432 277 Q N -0.543 118.880 119.800 -0.628 0.000 2.124 277 Q HA -0.246 4.097 4.340 0.005 0.000 0.202 277 Q C 2.287 178.158 176.000 -0.216 0.000 0.977 277 Q CA 1.337 56.841 55.803 -0.498 0.000 0.850 277 Q CB -0.126 28.276 28.738 -0.561 0.000 0.901 277 Q HN 0.228 nan 8.270 nan 0.000 0.429 278 R N 1.163 121.552 120.500 -0.185 0.000 2.075 278 R HA -0.069 4.274 4.340 0.005 0.000 0.232 278 R C 1.817 178.113 176.300 -0.008 0.000 1.126 278 R CA 1.296 57.355 56.100 -0.067 0.000 0.963 278 R CB -0.434 29.817 30.300 -0.083 0.000 0.858 278 R HN 0.253 nan 8.270 nan 0.000 0.435 279 I N 0.191 120.717 120.570 -0.074 0.000 2.179 279 I HA -0.235 3.938 4.170 0.005 0.000 0.242 279 I C 2.275 178.371 176.117 -0.034 0.000 1.088 279 I CA 1.389 62.657 61.300 -0.054 0.000 1.357 279 I CB -0.444 37.503 38.000 -0.088 0.000 1.051 279 I HN 0.295 nan 8.210 nan 0.000 0.409 280 A N 0.538 123.325 122.820 -0.055 0.000 1.902 280 A HA -0.258 4.064 4.320 0.005 0.000 0.217 280 A C 2.236 179.824 177.584 0.007 0.000 1.181 280 A CA 1.468 53.486 52.037 -0.032 0.000 0.623 280 A CB -0.967 17.999 19.000 -0.057 0.000 0.818 280 A HN 0.442 nan 8.150 nan 0.000 0.443 281 F N 0.546 120.441 119.950 -0.093 0.000 2.102 281 F HA -0.139 4.390 4.527 0.005 0.000 0.298 281 F C 2.460 178.229 175.800 -0.051 0.000 1.105 281 F CA 1.877 59.836 58.000 -0.068 0.000 1.239 281 F CB -0.201 38.754 39.000 -0.075 0.000 0.991 281 F HN 0.091 nan 8.300 nan 0.000 0.474 282 R N 0.212 120.738 120.500 0.044 0.000 2.081 282 R HA -0.134 4.208 4.340 0.005 0.000 0.235 282 R C 2.318 178.552 176.300 -0.110 0.000 1.131 282 R CA 1.913 57.988 56.100 -0.041 0.000 0.960 282 R CB -0.617 29.705 30.300 0.036 0.000 0.856 282 R HN 0.375 nan 8.270 nan 0.000 0.436 283 I N 0.526 121.049 120.570 -0.078 0.000 2.142 283 I HA -0.280 3.893 4.170 0.005 0.000 0.240 283 I C 2.569 178.623 176.117 -0.104 0.000 1.078 283 I CA 1.889 63.147 61.300 -0.070 0.000 1.343 283 I CB -0.576 37.400 38.000 -0.041 0.000 1.046 283 I HN 0.334 nan 8.210 nan 0.000 0.405 284 T N -2.896 111.574 114.554 -0.140 0.000 2.951 284 T HA -0.043 4.310 4.350 0.005 0.000 0.268 284 T C 1.841 176.410 174.700 -0.218 0.000 1.073 284 T CA 1.306 63.314 62.100 -0.152 0.000 1.134 284 T CB -0.204 68.583 68.868 -0.136 0.000 0.884 284 T HN 0.165 nan 8.240 nan 0.000 0.479 285 S N 1.499 116.992 115.700 -0.345 0.000 2.425 285 S HA 0.083 4.556 4.470 0.005 0.000 0.225 285 S C 1.869 176.348 174.600 -0.203 0.000 1.024 285 S CA 0.562 58.539 58.200 -0.371 0.000 0.951 285 S CB -0.073 62.713 63.200 -0.690 0.000 0.796 285 S HN 0.669 nan 8.310 nan 0.000 0.498 286 E N 0.184 120.292 120.200 -0.155 0.000 2.415 286 E HA 0.231 4.583 4.350 0.005 0.000 0.197 286 E C -0.202 176.361 176.600 -0.061 0.000 1.007 286 E CA 0.325 56.673 56.400 -0.086 0.000 0.890 286 E CB 0.436 30.099 29.700 -0.062 0.000 0.891 286 E HN 0.402 nan 8.360 nan 0.000 0.496 287 I N 1.791 122.322 120.570 -0.065 0.000 2.555 287 I HA 0.169 4.341 4.170 0.005 0.000 0.275 287 I C -2.167 173.924 176.117 -0.044 0.000 1.082 287 I CA -1.951 59.325 61.300 -0.041 0.000 1.167 287 I CB 1.459 39.443 38.000 -0.028 0.000 1.312 287 I HN -0.210 nan 8.210 nan 0.000 0.493 288 P HA -0.178 nan 4.420 nan 0.000 0.218 288 P C 0.956 178.242 177.300 -0.024 0.000 1.146 288 P CA 1.291 64.368 63.100 -0.038 0.000 0.813 288 P CB 0.272 31.953 31.700 -0.030 0.000 0.778 289 E N -1.382 118.810 120.200 -0.014 0.000 2.347 289 E HA -0.008 4.344 4.350 0.005 0.000 0.196 289 E C 0.303 176.904 176.600 0.002 0.000 1.008 289 E CA 0.402 56.801 56.400 -0.001 0.000 0.852 289 E CB -0.202 29.502 29.700 0.007 0.000 0.783 289 E HN 0.089 nan 8.360 nan 0.000 0.505 290 V N 0.125 120.034 119.914 -0.009 0.000 2.435 290 V HA 0.491 4.614 4.120 0.005 0.000 0.290 290 V C 1.026 177.111 176.094 -0.016 0.000 1.030 290 V CA -0.091 62.205 62.300 -0.006 0.000 0.881 290 V CB 1.645 33.461 31.823 -0.011 0.000 0.983 290 V HN 0.196 nan 8.190 nan 0.000 0.445 291 G N 3.892 112.690 108.800 -0.004 0.000 3.274 291 G HA2 0.352 4.314 3.960 0.005 0.000 0.250 291 G HA3 0.352 4.314 3.960 0.005 0.000 0.250 291 G C 0.235 175.135 174.900 0.000 0.000 1.024 291 G CA -0.140 44.954 45.100 -0.011 0.000 0.840 291 G HN 0.494 nan 8.290 nan 0.000 0.522 292 R N -0.431 120.075 120.500 0.011 0.000 2.566 292 R HA 0.587 4.930 4.340 0.005 0.000 0.271 292 R C -1.836 174.479 176.300 0.025 0.000 1.071 292 R CA -0.302 55.813 56.100 0.024 0.000 0.915 292 R CB 2.108 32.431 30.300 0.039 0.000 1.228 292 R HN -0.080 nan 8.270 nan 0.000 0.449 293 V N 5.352 125.285 119.914 0.031 0.000 2.638 293 V HA 0.581 4.704 4.120 0.005 0.000 0.306 293 V C -0.651 175.482 176.094 0.066 0.000 1.052 293 V CA -0.739 61.581 62.300 0.035 0.000 0.885 293 V CB 1.772 33.602 31.823 0.013 0.000 0.999 293 V HN 0.566 nan 8.190 nan 0.000 0.424 294 L N 3.922 125.195 121.223 0.084 0.000 2.341 294 L HA 0.628 4.971 4.340 0.005 0.000 0.267 294 L C -1.363 175.616 176.870 0.180 0.000 1.009 294 L CA -0.925 53.990 54.840 0.126 0.000 0.819 294 L CB 2.137 44.261 42.059 0.110 0.000 1.323 294 L HN 0.610 nan 8.230 nan 0.000 0.425 295 Y N 1.210 121.549 120.300 0.067 0.000 2.341 295 Y HA 0.315 4.867 4.550 0.004 0.000 0.338 295 Y C -0.325 175.626 175.900 0.085 0.000 0.965 295 Y CA -1.195 56.942 58.100 0.061 0.000 1.108 295 Y CB 1.316 39.817 38.460 0.068 0.000 1.180 295 Y HN 0.498 nan 8.280 nan 0.000 0.458 296 D N 6.269 126.375 120.400 -0.490 0.000 2.371 296 D HA 0.076 4.719 4.640 0.005 0.000 0.256 296 D C 0.671 176.572 176.300 -0.666 0.000 1.193 296 D CA 0.273 54.041 54.000 -0.387 0.000 0.881 296 D CB 0.439 41.157 40.800 -0.136 0.000 1.143 296 D HN 0.701 nan 8.370 nan 0.000 0.473 297 I N 0.399 120.769 120.570 -0.333 0.000 3.877 297 I HA 0.230 4.403 4.170 0.005 0.000 0.332 297 I C -0.255 175.786 176.117 -0.126 0.000 1.525 297 I CA -0.554 60.614 61.300 -0.219 0.000 1.146 297 I CB 0.388 38.344 38.000 -0.073 0.000 1.137 297 I HN -0.032 nan 8.210 nan 0.000 0.424 298 T N 1.430 115.899 114.554 -0.142 0.000 2.795 298 T HA 0.390 4.742 4.350 0.005 0.000 0.282 298 T C 0.136 174.783 174.700 -0.088 0.000 0.980 298 T CA -0.475 61.562 62.100 -0.104 0.000 1.012 298 T CB 1.255 70.050 68.868 -0.122 0.000 0.936 298 T HN 0.179 nan 8.240 nan 0.000 0.457 299 N N 2.001 120.663 118.700 -0.064 0.000 2.413 299 N HA 0.310 5.053 4.740 0.005 0.000 0.266 299 N C -0.204 175.272 175.510 -0.058 0.000 1.238 299 N CA -0.587 52.432 53.050 -0.052 0.000 0.972 299 N CB 0.732 39.195 38.487 -0.040 0.000 1.210 299 N HN 0.555 nan 8.380 nan 0.000 0.547 300 K N 1.458 121.826 120.400 -0.054 0.000 2.483 300 K HA 0.361 4.684 4.320 0.005 0.000 0.256 300 K C -2.594 173.971 176.600 -0.059 0.000 0.961 300 K CA -1.612 54.640 56.287 -0.057 0.000 0.873 300 K CB 1.339 33.805 32.500 -0.057 0.000 1.107 300 K HN 0.311 nan 8.250 nan 0.000 0.432 301 P HA 0.134 nan 4.420 nan 0.000 0.274 301 P C -2.282 174.988 177.300 -0.050 0.000 1.256 301 P CA -1.033 62.038 63.100 -0.049 0.000 0.795 301 P CB 0.712 32.386 31.700 -0.043 0.000 1.038 302 P HA 0.109 nan 4.420 nan 0.000 0.245 302 P C 0.350 177.611 177.300 -0.065 0.000 1.203 302 P CA 0.514 63.582 63.100 -0.053 0.000 0.792 302 P CB 0.312 31.982 31.700 -0.050 0.000 0.997 303 A N 0.677 123.449 122.820 -0.079 0.000 2.293 303 A HA 0.551 4.874 4.320 0.005 0.000 0.302 303 A C 0.569 178.105 177.584 -0.080 0.000 1.119 303 A CA -0.160 51.815 52.037 -0.102 0.000 0.823 303 A CB 0.077 18.988 19.000 -0.148 0.000 1.097 303 A HN 0.190 nan 8.150 nan 0.000 0.491 304 T N -0.393 114.112 114.554 -0.081 0.000 2.849 304 T HA 0.456 4.809 4.350 0.005 0.000 0.284 304 T C 1.229 175.935 174.700 0.010 0.000 1.004 304 T CA -0.351 61.732 62.100 -0.028 0.000 1.021 304 T CB 0.433 69.292 68.868 -0.014 0.000 1.013 304 T HN 0.367 nan 8.240 nan 0.000 0.527 305 I N -0.163 120.465 120.570 0.096 0.000 2.162 305 I HA -0.008 4.165 4.170 0.005 0.000 0.238 305 I C 1.502 177.866 176.117 0.412 0.000 1.076 305 I CA 0.911 62.345 61.300 0.223 0.000 1.353 305 I CB -0.169 38.002 38.000 0.285 0.000 1.063 305 I HN 0.637 nan 8.210 nan 0.000 0.408 306 E N 0.606 121.021 120.200 0.358 0.000 2.392 306 E HA 0.016 4.369 4.350 0.005 0.000 0.259 306 E C 0.512 177.357 176.600 0.408 0.000 1.108 306 E CA 0.042 56.689 56.400 0.411 0.000 0.916 306 E CB 0.610 30.381 29.700 0.119 0.000 0.989 306 E HN 0.095 nan 8.360 nan 0.000 0.432 307 F N 0.387 120.420 119.950 0.139 0.000 2.569 307 F HA 0.102 4.632 4.527 0.004 0.000 0.295 307 F C 1.145 176.963 175.800 0.030 0.000 1.115 307 F CA 0.627 58.676 58.000 0.081 0.000 1.450 307 F CB 0.450 39.506 39.000 0.092 0.000 1.107 307 F HN 0.308 nan 8.300 nan 0.000 0.563 308 E N 0.000 120.310 120.200 0.183 0.000 2.725 308 E HA 0.000 4.353 4.350 0.005 0.000 0.291 308 E CA 0.000 56.442 56.400 0.070 0.000 0.976 308 E CB 0.000 29.726 29.700 0.043 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440