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 3i3o_1_G DATA FIRST_RESID 27 DATA SEQUENCE PLPQFEDPNY KGSEKLKGKN VLITGGDSGI GRAVSIAFAK EGANIAIAYL DATA SEQUENCE DEEGDANETK QYVEKEGVKC VLLPGDLSDE QHCKDIVQET VRQLGSLNIL DATA SEQUENCE VNNVAQQYPQ QGLEYITAEQ LEKTFRINIF SYFHVTKAAL SHLKQGDVII DATA SEQUENCE NTASIVAYEG NETLIDYSAT KGAIVAFTRS LSQSLVQKGI RVNGVAPGPI DATA SEQUENCE XXXXXXXXXX XXXXXXXGSN VPMQRPGQPY ELAPAYVYLA SSDSSYVTGQ DATA SEQUENCE MIHVNGGVIV NG 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.283 177.300 -0.028 0.000 1.155 27 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 27 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 28 L N 3.571 124.783 121.223 -0.017 0.000 2.529 28 L HA 0.323 4.663 4.340 0.000 0.000 0.287 28 L C -1.667 175.123 176.870 -0.133 0.000 1.241 28 L CA -0.005 54.815 54.840 -0.034 0.000 0.857 28 L CB -0.130 41.947 42.059 0.030 0.000 1.113 28 L HN 0.280 nan 8.230 nan 0.000 0.504 29 P HA 0.164 nan 4.420 nan 0.000 0.278 29 P C -1.647 175.299 177.300 -0.589 0.000 1.258 29 P CA -0.641 62.196 63.100 -0.437 0.000 0.811 29 P CB 0.661 31.991 31.700 -0.616 0.000 1.063 30 Q N 0.453 120.035 119.800 -0.363 0.000 2.296 30 Q HA 0.246 4.586 4.340 0.000 0.000 0.257 30 Q C -0.253 175.595 176.000 -0.253 0.000 0.942 30 Q CA -0.120 55.557 55.803 -0.210 0.000 0.939 30 Q CB 0.597 29.357 28.738 0.036 0.000 1.198 30 Q HN 0.417 nan 8.270 nan 0.000 0.429 31 F N 0.578 120.515 119.950 -0.023 0.000 2.727 31 F HA 0.202 4.729 4.527 -0.000 0.000 0.302 31 F C 0.680 176.439 175.800 -0.069 0.000 1.097 31 F CA 0.058 58.021 58.000 -0.061 0.000 1.330 31 F CB 0.751 39.646 39.000 -0.175 0.000 1.084 31 F HN 0.462 nan 8.300 nan 0.000 0.578 32 E N 0.246 120.471 120.200 0.042 0.000 2.331 32 E HA 0.189 4.539 4.350 0.000 0.000 0.275 32 E C -1.831 174.578 176.600 -0.318 0.000 0.895 32 E CA -0.656 55.696 56.400 -0.080 0.000 0.753 32 E CB 1.629 31.270 29.700 -0.099 0.000 1.216 32 E HN -0.114 nan 8.360 nan 0.000 0.434 33 D N 4.847 125.059 120.400 -0.314 0.000 2.441 33 D HA 0.303 4.943 4.640 0.000 0.000 0.231 33 D C -1.988 174.242 176.300 -0.117 0.000 1.073 33 D CA -2.479 51.260 54.000 -0.436 0.000 0.850 33 D CB 1.870 42.459 40.800 -0.351 0.000 1.062 33 D HN 0.170 nan 8.370 nan 0.000 0.524 34 P HA -0.056 nan 4.420 nan 0.000 0.220 34 P C 0.884 178.192 177.300 0.013 0.000 1.148 34 P CA 0.601 63.688 63.100 -0.022 0.000 0.803 34 P CB 0.351 32.031 31.700 -0.032 0.000 0.782 35 N N -1.572 117.130 118.700 0.002 0.000 2.463 35 N HA -0.096 4.644 4.740 0.000 0.000 0.181 35 N C -0.120 175.430 175.510 0.066 0.000 1.078 35 N CA -0.097 52.968 53.050 0.024 0.000 0.902 35 N CB -0.671 37.824 38.487 0.014 0.000 0.970 35 N HN 0.097 nan 8.380 nan 0.000 0.451 36 Y N 1.971 122.263 120.300 -0.013 0.000 2.531 36 Y HA 0.152 4.702 4.550 -0.000 0.000 0.347 36 Y C -0.404 175.514 175.900 0.030 0.000 1.024 36 Y CA -0.307 57.809 58.100 0.026 0.000 1.306 36 Y CB 0.110 38.601 38.460 0.051 0.000 1.149 36 Y HN -0.201 nan 8.280 nan 0.000 0.527 37 K N 5.709 125.912 120.400 -0.327 0.000 2.234 37 K HA 0.346 4.666 4.320 0.000 0.000 0.277 37 K C 0.363 176.729 176.600 -0.390 0.000 1.038 37 K CA -0.543 55.605 56.287 -0.232 0.000 0.888 37 K CB 1.241 33.653 32.500 -0.146 0.000 1.091 37 K HN 0.908 nan 8.250 nan 0.000 0.467 38 G N 0.632 109.342 108.800 -0.149 0.000 2.636 38 G HA2 0.087 4.047 3.960 0.000 0.000 0.246 38 G HA3 0.087 4.047 3.960 0.000 0.000 0.246 38 G C 0.315 175.172 174.900 -0.073 0.000 1.216 38 G CA -0.419 44.644 45.100 -0.061 0.000 0.854 38 G HN 0.603 nan 8.290 nan 0.000 0.572 39 S N -1.430 114.247 115.700 -0.039 0.000 3.025 39 S HA 0.289 4.759 4.470 0.000 0.000 0.251 39 S C 0.116 174.711 174.600 -0.008 0.000 0.954 39 S CA 0.153 58.334 58.200 -0.031 0.000 1.092 39 S CB -0.024 63.148 63.200 -0.047 0.000 1.079 39 S HN 0.803 nan 8.310 nan 0.000 0.543 40 E N 0.873 121.076 120.200 0.006 0.000 2.513 40 E HA -0.235 4.115 4.350 0.000 0.000 0.257 40 E C 0.726 177.323 176.600 -0.006 0.000 1.098 40 E CA 0.765 57.168 56.400 0.004 0.000 0.752 40 E CB -1.584 28.115 29.700 -0.001 0.000 1.324 40 E HN 0.619 nan 8.360 nan 0.000 0.403 41 K N 0.064 120.463 120.400 -0.002 0.000 2.148 41 K HA -0.031 4.289 4.320 0.000 0.000 0.204 41 K C 1.367 177.931 176.600 -0.060 0.000 1.050 41 K CA 1.058 57.333 56.287 -0.020 0.000 0.942 41 K CB 0.136 32.637 32.500 0.002 0.000 0.724 41 K HN 0.278 nan 8.250 nan 0.000 0.446 42 L N 1.014 122.193 121.223 -0.073 0.000 3.141 42 L HA 0.193 4.533 4.340 0.000 0.000 0.267 42 L C -0.265 176.571 176.870 -0.057 0.000 1.281 42 L CA -0.594 54.178 54.840 -0.112 0.000 1.037 42 L CB 0.497 42.417 42.059 -0.232 0.000 1.407 42 L HN -0.148 nan 8.230 nan 0.000 0.566 43 K N 1.440 121.822 120.400 -0.030 0.000 2.437 43 K HA 0.206 4.526 4.320 0.000 0.000 0.277 43 K C 1.248 177.840 176.600 -0.014 0.000 1.073 43 K CA 1.294 57.573 56.287 -0.013 0.000 1.105 43 K CB 0.004 32.499 32.500 -0.008 0.000 0.881 43 K HN 0.356 nan 8.250 nan 0.000 0.475 44 G N 3.389 112.186 108.800 -0.006 0.000 2.284 44 G HA2 -0.267 3.693 3.960 0.000 0.000 0.247 44 G HA3 -0.267 3.693 3.960 0.000 0.000 0.247 44 G C -0.193 174.703 174.900 -0.006 0.000 1.012 44 G CA 0.170 45.267 45.100 -0.004 0.000 0.618 44 G HN 0.558 nan 8.290 nan 0.000 0.521 45 K N 1.355 121.744 120.400 -0.018 0.000 2.469 45 K HA 0.208 4.528 4.320 0.000 0.000 0.274 45 K C 0.055 176.654 176.600 -0.001 0.000 0.983 45 K CA 0.054 56.329 56.287 -0.021 0.000 0.974 45 K CB 0.187 32.654 32.500 -0.054 0.000 0.913 45 K HN 0.369 nan 8.250 nan 0.000 0.493 46 N N 1.138 119.842 118.700 0.006 0.000 2.408 46 N HA 0.277 5.017 4.740 0.000 0.000 0.280 46 N C -0.876 174.654 175.510 0.034 0.000 1.002 46 N CA -0.478 52.583 53.050 0.018 0.000 0.907 46 N CB 1.697 40.188 38.487 0.006 0.000 1.161 46 N HN 0.078 nan 8.380 nan 0.000 0.488 47 V N 2.391 122.342 119.914 0.062 0.000 2.604 47 V HA 0.403 4.523 4.120 0.000 0.000 0.305 47 V C -0.483 175.652 176.094 0.069 0.000 1.043 47 V CA -0.872 61.488 62.300 0.100 0.000 0.888 47 V CB 2.136 34.089 31.823 0.218 0.000 0.995 47 V HN 0.413 nan 8.190 nan 0.000 0.429 48 L N 6.617 127.873 121.223 0.055 0.000 2.298 48 L HA 0.670 5.010 4.340 0.000 0.000 0.284 48 L C -0.697 176.186 176.870 0.021 0.000 1.013 48 L CA 0.054 54.909 54.840 0.025 0.000 0.824 48 L CB 0.972 43.034 42.059 0.004 0.000 1.221 48 L HN 0.550 nan 8.230 nan 0.000 0.418 49 I N 4.305 124.876 120.570 0.002 0.000 2.410 49 I HA 0.309 4.479 4.170 0.000 0.000 0.286 49 I C 0.109 176.212 176.117 -0.023 0.000 1.009 49 I CA -0.638 60.640 61.300 -0.037 0.000 1.111 49 I CB 1.944 39.884 38.000 -0.100 0.000 1.262 49 I HN 0.644 nan 8.210 nan 0.000 0.443 50 T N 1.657 116.193 114.554 -0.030 0.000 2.832 50 T HA 0.476 4.826 4.350 0.000 0.000 0.296 50 T C 0.994 175.706 174.700 0.020 0.000 0.968 50 T CA 0.133 62.238 62.100 0.008 0.000 1.107 50 T CB 1.336 70.204 68.868 -0.000 0.000 0.916 50 T HN 1.104 nan 8.240 nan 0.000 0.517 51 G N 2.070 110.907 108.800 0.063 0.000 2.272 51 G HA2 -0.118 3.842 3.960 0.000 0.000 0.280 51 G HA3 -0.118 3.842 3.960 0.000 0.000 0.280 51 G C 0.704 175.604 174.900 -0.001 0.000 1.067 51 G CA -0.103 45.032 45.100 0.059 0.000 0.902 51 G HN 1.461 nan 8.290 nan 0.000 0.500 52 G N -0.103 108.691 108.800 -0.011 0.000 3.233 52 G HA2 0.330 4.290 3.960 0.000 0.000 0.227 52 G HA3 0.330 4.290 3.960 0.000 0.000 0.227 52 G C 1.109 175.945 174.900 -0.107 0.000 1.175 52 G CA 1.068 46.119 45.100 -0.082 0.000 0.781 52 G HN 0.679 nan 8.290 nan 0.000 0.542 53 D N 0.165 120.509 120.400 -0.093 0.000 2.333 53 D HA 0.009 4.649 4.640 0.000 0.000 0.208 53 D C 1.238 177.410 176.300 -0.214 0.000 0.984 53 D CA 0.815 54.705 54.000 -0.184 0.000 0.873 53 D CB 0.111 40.763 40.800 -0.246 0.000 0.935 53 D HN 0.336 nan 8.370 nan 0.000 0.521 54 S N -2.187 113.417 115.700 -0.160 0.000 2.752 54 S HA 0.580 5.050 4.470 0.000 0.000 0.284 54 S C 0.874 175.440 174.600 -0.057 0.000 1.189 54 S CA -0.312 57.781 58.200 -0.178 0.000 0.835 54 S CB 1.554 64.692 63.200 -0.104 0.000 1.192 54 S HN 0.476 nan 8.310 nan 0.000 0.506 55 G N 1.232 110.105 108.800 0.122 0.000 2.672 55 G HA2 -0.313 3.647 3.960 0.000 0.000 0.324 55 G HA3 -0.313 3.647 3.960 0.000 0.000 0.324 55 G C 0.825 175.821 174.900 0.160 0.000 1.286 55 G CA 0.704 45.945 45.100 0.235 0.000 1.004 55 G HN 1.157 nan 8.290 nan 0.000 0.548 56 I N 1.734 122.327 120.570 0.040 0.000 2.286 56 I HA -0.077 4.093 4.170 0.000 0.000 0.248 56 I C 3.075 179.091 176.117 -0.168 0.000 1.115 56 I CA 1.686 62.957 61.300 -0.048 0.000 1.392 56 I CB -0.781 37.192 38.000 -0.046 0.000 1.065 56 I HN 0.585 nan 8.210 nan 0.000 0.418 57 G N 0.661 109.367 108.800 -0.157 0.000 2.422 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 57 G C 1.788 176.554 174.900 -0.224 0.000 1.140 57 G CA 0.501 45.464 45.100 -0.229 0.000 0.775 57 G HN 0.309 nan 8.290 nan 0.000 0.545 58 R N 0.518 120.913 120.500 -0.174 0.000 2.066 58 R HA 0.093 4.433 4.340 0.000 0.000 0.232 58 R C 2.839 179.042 176.300 -0.162 0.000 1.131 58 R CA 1.433 57.403 56.100 -0.216 0.000 0.955 58 R CB -0.454 29.607 30.300 -0.397 0.000 0.851 58 R HN 0.224 nan 8.270 nan 0.000 0.432 59 A N 0.583 123.366 122.820 -0.063 0.000 1.892 59 A HA -0.155 4.165 4.320 0.000 0.000 0.218 59 A C 2.291 179.762 177.584 -0.188 0.000 1.188 59 A CA 1.962 53.973 52.037 -0.045 0.000 0.631 59 A CB -0.766 18.236 19.000 0.005 0.000 0.822 59 A HN 0.249 nan 8.150 nan 0.000 0.447 60 V N -0.145 119.558 119.914 -0.353 0.000 2.307 60 V HA -0.217 3.903 4.120 0.000 0.000 0.245 60 V C 2.796 178.552 176.094 -0.564 0.000 1.045 60 V CA 2.253 64.185 62.300 -0.614 0.000 1.024 60 V CB -0.917 30.311 31.823 -0.992 0.000 0.651 60 V HN 0.585 nan 8.190 nan 0.000 0.449 61 S N 0.221 115.691 115.700 -0.383 0.000 2.359 61 S HA -0.217 4.253 4.470 0.000 0.000 0.223 61 S C 1.882 176.441 174.600 -0.068 0.000 1.039 61 S CA 2.060 60.136 58.200 -0.206 0.000 1.042 61 S CB -0.431 62.683 63.200 -0.143 0.000 0.915 61 S HN 0.507 nan 8.310 nan 0.000 0.439 62 I N 1.627 122.156 120.570 -0.069 0.000 2.179 62 I HA -0.216 3.954 4.170 0.000 0.000 0.242 62 I C 2.748 178.899 176.117 0.057 0.000 1.088 62 I CA 1.167 62.472 61.300 0.008 0.000 1.357 62 I CB -0.566 37.422 38.000 -0.021 0.000 1.051 62 I HN 0.284 nan 8.210 nan 0.000 0.409 63 A N 0.691 123.519 122.820 0.014 0.000 1.933 63 A HA -0.203 4.117 4.320 0.000 0.000 0.218 63 A C 2.079 179.857 177.584 0.323 0.000 1.175 63 A CA 1.546 53.630 52.037 0.078 0.000 0.628 63 A CB -0.796 18.166 19.000 -0.063 0.000 0.814 63 A HN 0.328 nan 8.150 nan 0.000 0.444 64 F N 0.023 119.987 119.950 0.022 0.000 2.234 64 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 64 F C 2.744 178.575 175.800 0.053 0.000 1.087 64 F CA 0.124 58.151 58.000 0.045 0.000 1.340 64 F CB -1.030 37.982 39.000 0.021 0.000 1.031 64 F HN 0.283 nan 8.300 nan 0.000 0.500 65 A N 0.107 123.070 122.820 0.239 0.000 1.873 65 A HA -0.201 4.119 4.320 0.000 0.000 0.215 65 A C 2.274 179.944 177.584 0.144 0.000 1.186 65 A CA 1.535 53.663 52.037 0.151 0.000 0.616 65 A CB -0.639 18.430 19.000 0.115 0.000 0.823 65 A HN 0.295 nan 8.150 nan 0.000 0.442 66 K N -0.181 120.324 120.400 0.175 0.000 2.211 66 K HA -0.113 4.207 4.320 0.000 0.000 0.204 66 K C 1.104 177.808 176.600 0.173 0.000 1.047 66 K CA 1.259 57.658 56.287 0.188 0.000 0.935 66 K CB -0.027 32.638 32.500 0.275 0.000 0.728 66 K HN 0.390 nan 8.250 nan 0.000 0.452 67 E N -0.364 119.945 120.200 0.182 0.000 2.476 67 E HA 0.027 4.377 4.350 0.000 0.000 0.191 67 E C 0.692 177.324 176.600 0.053 0.000 1.064 67 E CA 0.398 56.866 56.400 0.113 0.000 0.866 67 E CB 0.697 30.457 29.700 0.099 0.000 0.952 67 E HN 0.475 nan 8.360 nan 0.000 0.492 68 G N 1.170 110.010 108.800 0.067 0.000 2.142 68 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 68 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 68 G C 0.314 175.235 174.900 0.035 0.000 1.015 68 G CA 0.173 45.299 45.100 0.043 0.000 0.716 68 G HN 0.461 nan 8.290 nan 0.000 0.508 69 A N -0.157 122.695 122.820 0.054 0.000 2.306 69 A HA 0.725 5.045 4.320 0.000 0.000 0.314 69 A C 0.297 177.923 177.584 0.069 0.000 1.164 69 A CA -0.597 51.469 52.037 0.049 0.000 0.822 69 A CB 0.554 19.589 19.000 0.058 0.000 1.130 69 A HN 0.295 nan 8.150 nan 0.000 0.496 70 N N 1.387 120.118 118.700 0.051 0.000 2.514 70 N HA 0.381 5.121 4.740 0.000 0.000 0.277 70 N C -0.745 174.804 175.510 0.064 0.000 1.126 70 N CA 0.002 53.081 53.050 0.048 0.000 0.978 70 N CB 1.090 39.595 38.487 0.029 0.000 1.106 70 N HN 0.426 nan 8.380 nan 0.000 0.461 71 I N 0.917 121.523 120.570 0.060 0.000 2.418 71 I HA 0.369 4.539 4.170 0.000 0.000 0.287 71 I C 0.049 176.189 176.117 0.039 0.000 1.008 71 I CA -1.122 60.215 61.300 0.061 0.000 1.104 71 I CB 0.991 39.027 38.000 0.059 0.000 1.264 71 I HN 0.327 nan 8.210 nan 0.000 0.438 72 A N 7.961 130.802 122.820 0.035 0.000 2.249 72 A HA 0.772 5.092 4.320 0.000 0.000 0.314 72 A C -0.307 177.298 177.584 0.034 0.000 1.290 72 A CA -0.392 51.662 52.037 0.028 0.000 0.893 72 A CB 0.294 19.302 19.000 0.012 0.000 1.165 72 A HN 0.666 nan 8.150 nan 0.000 0.530 73 I N 2.697 123.299 120.570 0.053 0.000 2.355 73 I HA 0.459 4.629 4.170 0.000 0.000 0.288 73 I C 0.590 176.795 176.117 0.146 0.000 0.999 73 I CA -0.225 61.117 61.300 0.071 0.000 1.163 73 I CB 1.783 39.813 38.000 0.049 0.000 1.316 73 I HN 0.668 nan 8.210 nan 0.000 0.454 74 A N 7.355 130.245 122.820 0.116 0.000 2.301 74 A HA 0.733 5.053 4.320 0.000 0.000 0.298 74 A C -0.921 176.786 177.584 0.204 0.000 1.185 74 A CA -0.191 51.921 52.037 0.125 0.000 0.830 74 A CB 0.341 19.377 19.000 0.061 0.000 1.112 74 A HN 0.737 nan 8.150 nan 0.000 0.508 75 Y N 0.428 120.762 120.300 0.056 0.000 2.655 75 Y HA 0.636 5.186 4.550 0.000 0.000 0.336 75 Y C 0.129 176.060 175.900 0.050 0.000 1.154 75 Y CA -1.190 56.933 58.100 0.039 0.000 1.055 75 Y CB 0.564 39.030 38.460 0.010 0.000 1.295 75 Y HN 0.515 nan 8.280 nan 0.000 0.465 76 L N 1.345 122.617 121.223 0.082 0.000 1.972 76 L HA 0.153 4.493 4.340 0.000 0.000 0.209 76 L C 1.025 177.827 176.870 -0.114 0.000 1.125 76 L CA 2.556 57.378 54.840 -0.031 0.000 0.784 76 L CB -0.579 41.514 42.059 0.057 0.000 0.902 76 L HN 0.988 nan 8.230 nan 0.000 0.444 77 D N -3.030 117.439 120.400 0.115 0.000 2.516 77 D HA 0.045 4.685 4.640 0.000 0.000 0.241 77 D C 0.070 176.540 176.300 0.283 0.000 1.246 77 D CA -0.067 54.014 54.000 0.136 0.000 0.808 77 D CB -0.662 40.172 40.800 0.056 0.000 1.147 77 D HN 0.335 nan 8.370 nan 0.000 0.527 78 E N 1.571 121.976 120.200 0.341 0.000 2.346 78 E HA 0.142 4.492 4.350 0.000 0.000 0.317 78 E C 0.745 177.346 176.600 0.001 0.000 1.404 78 E CA -0.012 56.469 56.400 0.134 0.000 1.534 78 E CB 0.137 29.868 29.700 0.051 0.000 1.309 78 E HN 0.320 nan 8.360 nan 0.000 0.499 79 E N 0.712 120.997 120.200 0.142 0.000 2.114 79 E HA -0.260 4.090 4.350 0.000 0.000 0.199 79 E C 2.075 178.608 176.600 -0.110 0.000 1.008 79 E CA 1.260 57.681 56.400 0.034 0.000 0.810 79 E CB -0.092 29.685 29.700 0.128 0.000 0.739 79 E HN 0.593 nan 8.360 nan 0.000 0.456 80 G N 1.370 110.132 108.800 -0.064 0.000 2.421 80 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 80 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 80 G C 1.171 175.998 174.900 -0.120 0.000 1.171 80 G CA 1.073 46.131 45.100 -0.070 0.000 0.775 80 G HN 0.126 nan 8.290 nan 0.000 0.543 81 D N 1.017 121.326 120.400 -0.151 0.000 2.097 81 D HA -0.034 4.606 4.640 0.000 0.000 0.195 81 D C 2.872 179.005 176.300 -0.277 0.000 0.989 81 D CA 1.234 55.117 54.000 -0.194 0.000 0.827 81 D CB -0.591 40.104 40.800 -0.175 0.000 0.966 81 D HN 0.275 nan 8.370 nan 0.000 0.456 82 A N 1.418 123.968 122.820 -0.449 0.000 1.892 82 A HA -0.263 4.057 4.320 0.000 0.000 0.218 82 A C 2.019 179.421 177.584 -0.303 0.000 1.188 82 A CA 1.819 53.503 52.037 -0.588 0.000 0.631 82 A CB -0.625 17.561 19.000 -1.357 0.000 0.822 82 A HN 0.142 nan 8.150 nan 0.000 0.447 83 N N -0.353 118.216 118.700 -0.217 0.000 2.084 83 N HA -0.171 4.569 4.740 0.000 0.000 0.190 83 N C 1.756 177.214 175.510 -0.086 0.000 1.030 83 N CA 1.508 54.489 53.050 -0.115 0.000 0.849 83 N CB -0.544 37.895 38.487 -0.078 0.000 1.012 83 N HN 0.755 nan 8.380 nan 0.000 0.423 84 E N 0.251 120.403 120.200 -0.080 0.000 2.058 84 E HA -0.166 4.184 4.350 0.000 0.000 0.194 84 E C 1.194 177.834 176.600 0.066 0.000 0.997 84 E CA 1.563 57.956 56.400 -0.012 0.000 0.801 84 E CB 0.012 29.704 29.700 -0.013 0.000 0.746 84 E HN 0.287 nan 8.360 nan 0.000 0.450 85 T N 0.871 115.403 114.554 -0.037 0.000 2.746 85 T HA -0.161 4.189 4.350 0.000 0.000 0.267 85 T C 1.791 176.498 174.700 0.013 0.000 1.039 85 T CA 1.515 63.598 62.100 -0.028 0.000 1.142 85 T CB -0.193 68.584 68.868 -0.151 0.000 0.866 85 T HN 0.190 nan 8.240 nan 0.000 0.444 86 K N 1.016 121.393 120.400 -0.038 0.000 2.020 86 K HA -0.213 4.107 4.320 0.000 0.000 0.212 86 K C 2.470 179.055 176.600 -0.026 0.000 1.050 86 K CA 1.587 57.857 56.287 -0.029 0.000 0.929 86 K CB -0.138 32.336 32.500 -0.043 0.000 0.714 86 K HN 0.368 nan 8.250 nan 0.000 0.443 87 Q N -0.773 118.990 119.800 -0.063 0.000 2.062 87 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 87 Q C 2.129 178.023 176.000 -0.177 0.000 0.996 87 Q CA 2.343 58.056 55.803 -0.150 0.000 0.859 87 Q CB -0.338 28.250 28.738 -0.250 0.000 0.920 87 Q HN 0.432 nan 8.270 nan 0.000 0.415 88 Y N -0.291 119.981 120.300 -0.047 0.000 2.181 88 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 88 Y C 2.342 178.232 175.900 -0.017 0.000 1.146 88 Y CA 1.036 59.117 58.100 -0.032 0.000 1.164 88 Y CB -0.400 38.033 38.460 -0.045 0.000 0.982 88 Y HN -0.063 nan 8.280 nan 0.000 0.515 89 V N 0.058 120.041 119.914 0.115 0.000 2.307 89 V HA -0.273 3.847 4.120 0.000 0.000 0.245 89 V C 1.968 178.090 176.094 0.047 0.000 1.045 89 V CA 2.109 64.453 62.300 0.073 0.000 1.024 89 V CB -0.536 31.314 31.823 0.046 0.000 0.651 89 V HN 0.421 nan 8.190 nan 0.000 0.449 90 E N -0.084 120.126 120.200 0.017 0.000 2.153 90 E HA -0.259 4.091 4.350 0.000 0.000 0.194 90 E C 2.220 178.820 176.600 0.000 0.000 0.988 90 E CA 0.982 57.385 56.400 0.003 0.000 0.811 90 E CB -0.191 29.501 29.700 -0.015 0.000 0.746 90 E HN 0.492 nan 8.360 nan 0.000 0.466 91 K N 0.985 121.379 120.400 -0.011 0.000 2.218 91 K HA -0.186 4.134 4.320 0.000 0.000 0.205 91 K C 1.171 177.786 176.600 0.024 0.000 1.046 91 K CA 1.059 57.339 56.287 -0.011 0.000 0.933 91 K CB 0.192 32.675 32.500 -0.029 0.000 0.728 91 K HN 0.002 nan 8.250 nan 0.000 0.454 92 E N -0.676 119.551 120.200 0.045 0.000 2.476 92 E HA 0.040 4.390 4.350 0.000 0.000 0.191 92 E C 0.688 177.312 176.600 0.040 0.000 1.064 92 E CA 0.635 57.068 56.400 0.054 0.000 0.866 92 E CB 0.564 30.311 29.700 0.079 0.000 0.952 92 E HN 0.501 nan 8.360 nan 0.000 0.492 93 G N 1.390 110.206 108.800 0.027 0.000 2.198 93 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 93 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 93 G C 0.397 175.311 174.900 0.023 0.000 1.042 93 G CA 0.540 45.652 45.100 0.020 0.000 0.791 93 G HN 0.290 nan 8.290 nan 0.000 0.502 94 V N -3.619 116.312 119.914 0.028 0.000 2.919 94 V HA 0.930 5.050 4.120 0.000 0.000 0.316 94 V C 0.295 176.404 176.094 0.024 0.000 1.077 94 V CA -1.730 60.588 62.300 0.030 0.000 0.977 94 V CB 1.932 33.782 31.823 0.045 0.000 1.039 94 V HN 0.367 nan 8.190 nan 0.000 0.441 95 K N 1.705 122.119 120.400 0.023 0.000 2.368 95 K HA 0.491 4.811 4.320 0.000 0.000 0.282 95 K C -0.776 175.838 176.600 0.023 0.000 1.035 95 K CA 0.210 56.508 56.287 0.018 0.000 0.973 95 K CB 0.349 32.858 32.500 0.016 0.000 0.957 95 K HN 1.041 nan 8.250 nan 0.000 0.474 96 C N 5.621 124.932 119.300 0.019 0.000 2.346 96 C HA 0.628 5.088 4.460 0.000 0.000 0.326 96 C C -1.145 173.857 174.990 0.020 0.000 1.224 96 C CA -0.655 58.375 59.018 0.020 0.000 1.408 96 C CB 0.126 27.875 27.740 0.015 0.000 2.089 96 C HN 0.571 nan 8.230 nan 0.000 0.456 97 V N 7.764 127.694 119.914 0.026 0.000 2.398 97 V HA 0.433 4.553 4.120 0.000 0.000 0.286 97 V C -0.039 176.088 176.094 0.055 0.000 1.026 97 V CA -0.387 61.933 62.300 0.032 0.000 0.868 97 V CB 1.540 33.376 31.823 0.023 0.000 0.982 97 V HN 0.749 nan 8.190 nan 0.000 0.443 98 L N 6.264 127.534 121.223 0.077 0.000 2.275 98 L HA 0.559 4.899 4.340 0.000 0.000 0.288 98 L C -0.645 176.317 176.870 0.154 0.000 1.046 98 L CA -0.406 54.526 54.840 0.153 0.000 0.805 98 L CB 1.296 43.463 42.059 0.179 0.000 1.193 98 L HN 0.491 nan 8.230 nan 0.000 0.426 99 L N 5.856 127.178 121.223 0.166 0.000 2.433 99 L HA 0.377 4.717 4.340 0.000 0.000 0.256 99 L C -2.198 174.633 176.870 -0.066 0.000 1.063 99 L CA -1.660 53.214 54.840 0.058 0.000 0.922 99 L CB 1.289 43.363 42.059 0.024 0.000 1.238 99 L HN 0.361 nan 8.230 nan 0.000 0.466 100 P HA 0.444 nan 4.420 nan 0.000 0.273 100 P C 0.202 177.365 177.300 -0.228 0.000 1.250 100 P CA 0.249 62.989 63.100 -0.600 0.000 0.793 100 P CB 1.473 32.883 31.700 -0.483 0.000 1.011 101 G N -0.108 108.480 108.800 -0.353 0.000 2.355 101 G HA2 0.025 3.985 3.960 0.000 0.000 0.619 101 G HA3 0.025 3.985 3.960 0.000 0.000 0.619 101 G C -1.721 172.880 174.900 -0.498 0.000 1.337 101 G CA -0.699 44.095 45.100 -0.511 0.000 0.993 101 G HN 0.603 nan 8.290 nan 0.000 0.599 102 D N 0.259 120.266 120.400 -0.654 0.000 2.393 102 D HA 0.396 5.036 4.640 0.000 0.000 0.232 102 D C 1.727 177.985 176.300 -0.071 0.000 1.192 102 D CA -0.434 53.404 54.000 -0.272 0.000 0.882 102 D CB 0.520 41.207 40.800 -0.189 0.000 1.038 102 D HN 0.359 nan 8.370 nan 0.000 0.499 103 L N 2.574 123.866 121.223 0.114 0.000 2.622 103 L HA -0.071 4.269 4.340 0.000 0.000 0.233 103 L C 2.147 179.134 176.870 0.194 0.000 1.156 103 L CA 0.511 55.496 54.840 0.241 0.000 0.866 103 L CB -0.283 41.906 42.059 0.217 0.000 0.980 103 L HN 0.380 nan 8.230 nan 0.000 0.448 104 S N -2.268 113.512 115.700 0.133 0.000 2.522 104 S HA -0.077 4.393 4.470 0.000 0.000 0.227 104 S C 0.615 175.296 174.600 0.135 0.000 0.986 104 S CA -0.120 58.164 58.200 0.140 0.000 0.929 104 S CB -0.287 62.971 63.200 0.095 0.000 0.769 104 S HN 0.369 nan 8.310 nan 0.000 0.529 105 D N 1.346 121.810 120.400 0.106 0.000 2.225 105 D HA 0.229 4.869 4.640 0.000 0.000 0.248 105 D C 0.880 177.219 176.300 0.065 0.000 1.096 105 D CA -0.482 53.562 54.000 0.074 0.000 0.863 105 D CB 1.327 42.159 40.800 0.053 0.000 1.156 105 D HN 0.213 nan 8.370 nan 0.000 0.450 106 E N 2.306 122.475 120.200 -0.051 0.000 2.017 106 E HA -0.298 4.052 4.350 0.000 0.000 0.193 106 E C 1.340 177.890 176.600 -0.085 0.000 0.997 106 E CA 0.997 57.259 56.400 -0.229 0.000 0.804 106 E CB 0.122 29.552 29.700 -0.450 0.000 0.757 106 E HN 0.525 nan 8.360 nan 0.000 0.448 107 Q N 0.457 120.235 119.800 -0.037 0.000 2.112 107 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 107 Q C 2.000 178.027 176.000 0.046 0.000 0.987 107 Q CA 2.162 57.969 55.803 0.006 0.000 0.858 107 Q CB -0.627 28.121 28.738 0.017 0.000 0.905 107 Q HN 0.502 nan 8.270 nan 0.000 0.420 108 H N -1.161 117.904 119.070 -0.009 0.000 2.387 108 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 108 H C 1.729 177.069 175.328 0.020 0.000 1.090 108 H CA 1.596 57.645 56.048 0.002 0.000 1.332 108 H CB -0.007 29.755 29.762 -0.001 0.000 1.386 108 H HN 0.456 nan 8.280 nan 0.000 0.516 109 C N 1.046 120.358 119.300 0.021 0.000 2.429 109 C HA -0.087 4.373 4.460 0.000 0.000 0.277 109 C C 2.776 177.755 174.990 -0.019 0.000 1.262 109 C CA 0.930 59.959 59.018 0.018 0.000 1.733 109 C CB -0.641 27.190 27.740 0.152 0.000 2.010 109 C HN 0.571 nan 8.230 nan 0.000 0.483 110 K N 0.797 121.197 120.400 -0.000 0.000 2.057 110 K HA -0.126 4.194 4.320 0.000 0.000 0.206 110 K C 1.502 178.082 176.600 -0.033 0.000 1.050 110 K CA 1.506 57.800 56.287 0.011 0.000 0.935 110 K CB -0.291 32.224 32.500 0.025 0.000 0.715 110 K HN 0.460 nan 8.250 nan 0.000 0.439 111 D N 1.331 121.681 120.400 -0.083 0.000 2.117 111 D HA -0.161 4.479 4.640 0.000 0.000 0.197 111 D C 1.905 178.110 176.300 -0.158 0.000 0.987 111 D CA 1.153 55.089 54.000 -0.106 0.000 0.829 111 D CB -0.292 40.449 40.800 -0.099 0.000 0.961 111 D HN 0.383 nan 8.370 nan 0.000 0.460 112 I N -1.742 118.670 120.570 -0.262 0.000 2.493 112 I HA -0.160 4.010 4.170 0.000 0.000 0.254 112 I C 1.956 178.004 176.117 -0.116 0.000 1.160 112 I CA 0.741 61.915 61.300 -0.211 0.000 1.445 112 I CB -0.251 37.606 38.000 -0.238 0.000 1.086 112 I HN -0.190 nan 8.210 nan 0.000 0.433 113 V N 1.247 121.108 119.914 -0.089 0.000 2.283 113 V HA -0.248 3.872 4.120 0.000 0.000 0.243 113 V C 2.772 178.784 176.094 -0.138 0.000 1.039 113 V CA 2.255 64.506 62.300 -0.081 0.000 1.016 113 V CB -0.867 30.952 31.823 -0.006 0.000 0.650 113 V HN 0.556 nan 8.190 nan 0.000 0.449 114 Q N 0.085 119.836 119.800 -0.081 0.000 2.112 114 Q HA -0.326 4.014 4.340 0.000 0.000 0.206 114 Q C 2.223 178.175 176.000 -0.081 0.000 0.987 114 Q CA 2.456 58.217 55.803 -0.069 0.000 0.858 114 Q CB -0.135 28.599 28.738 -0.006 0.000 0.905 114 Q HN 0.652 nan 8.270 nan 0.000 0.420 115 E N -0.383 119.775 120.200 -0.070 0.000 2.106 115 E HA -0.115 4.235 4.350 0.000 0.000 0.192 115 E C 1.746 178.311 176.600 -0.058 0.000 0.984 115 E CA 1.922 58.290 56.400 -0.053 0.000 0.806 115 E CB -0.280 29.390 29.700 -0.049 0.000 0.750 115 E HN 0.392 nan 8.360 nan 0.000 0.458 116 T N -0.282 114.225 114.554 -0.078 0.000 2.777 116 T HA -0.087 4.263 4.350 0.000 0.000 0.266 116 T C 1.853 176.499 174.700 -0.089 0.000 1.040 116 T CA 1.315 63.373 62.100 -0.070 0.000 1.141 116 T CB -0.246 68.581 68.868 -0.069 0.000 0.868 116 T HN 0.015 nan 8.240 nan 0.000 0.444 117 V N 1.242 121.064 119.914 -0.153 0.000 2.358 117 V HA -0.126 3.994 4.120 0.000 0.000 0.246 117 V C 2.611 178.659 176.094 -0.077 0.000 1.047 117 V CA 1.578 63.781 62.300 -0.161 0.000 1.035 117 V CB -0.564 31.061 31.823 -0.330 0.000 0.658 117 V HN 0.322 nan 8.190 nan 0.000 0.452 118 R N -0.466 119.999 120.500 -0.059 0.000 2.066 118 R HA -0.158 4.182 4.340 0.000 0.000 0.232 118 R C 2.490 178.779 176.300 -0.019 0.000 1.131 118 R CA 1.732 57.816 56.100 -0.026 0.000 0.955 118 R CB -0.163 30.127 30.300 -0.017 0.000 0.851 118 R HN 0.585 nan 8.270 nan 0.000 0.432 119 Q N -0.050 119.738 119.800 -0.021 0.000 2.049 119 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 119 Q C 2.218 178.213 176.000 -0.009 0.000 0.971 119 Q CA 1.201 56.997 55.803 -0.011 0.000 0.833 119 Q CB 0.074 28.808 28.738 -0.007 0.000 0.896 119 Q HN 0.385 nan 8.270 nan 0.000 0.434 120 L N -1.429 119.785 121.223 -0.016 0.000 2.270 120 L HA 0.026 4.366 4.340 0.000 0.000 0.210 120 L C 1.570 178.434 176.870 -0.010 0.000 1.104 120 L CA 0.934 55.768 54.840 -0.010 0.000 0.804 120 L CB -0.039 42.014 42.059 -0.010 0.000 0.937 120 L HN 0.532 nan 8.230 nan 0.000 0.450 121 G N -0.397 108.392 108.800 -0.017 0.000 2.424 121 G HA2 -0.254 3.706 3.960 0.000 0.000 0.207 121 G HA3 -0.254 3.706 3.960 0.000 0.000 0.207 121 G C 0.311 175.205 174.900 -0.010 0.000 1.061 121 G CA 0.147 45.242 45.100 -0.009 0.000 0.657 121 G HN 0.484 nan 8.290 nan 0.000 0.508 122 S N -1.015 114.675 115.700 -0.017 0.000 2.688 122 S HA 0.814 5.284 4.470 0.000 0.000 0.275 122 S C -1.683 172.900 174.600 -0.029 0.000 1.175 122 S CA -0.255 57.937 58.200 -0.013 0.000 0.818 122 S CB 2.409 65.616 63.200 0.011 0.000 1.157 122 S HN 1.596 nan 8.310 nan 0.000 0.482 123 L N 1.168 122.381 121.223 -0.016 0.000 2.406 123 L HA 0.648 4.988 4.340 0.000 0.000 0.272 123 L C -0.442 176.441 176.870 0.021 0.000 0.980 123 L CA -0.202 54.632 54.840 -0.009 0.000 0.831 123 L CB 1.368 43.406 42.059 -0.034 0.000 1.253 123 L HN 0.871 nan 8.230 nan 0.000 0.406 124 N N 4.018 122.728 118.700 0.016 0.000 2.510 124 N HA 0.398 5.138 4.740 0.000 0.000 0.186 124 N C -0.627 174.892 175.510 0.015 0.000 1.051 124 N CA 0.268 53.325 53.050 0.012 0.000 0.877 124 N CB 0.546 39.031 38.487 -0.003 0.000 1.183 124 N HN 0.420 nan 8.380 nan 0.000 0.443 125 I N 1.088 121.675 120.570 0.029 0.000 2.533 125 I HA 0.316 4.486 4.170 0.000 0.000 0.290 125 I C -1.646 174.517 176.117 0.077 0.000 1.056 125 I CA -0.931 60.401 61.300 0.053 0.000 1.057 125 I CB 2.643 40.680 38.000 0.061 0.000 1.240 125 I HN -0.103 nan 8.210 nan 0.000 0.423 126 L N 8.041 129.307 121.223 0.072 0.000 2.342 126 L HA 0.580 4.920 4.340 0.000 0.000 0.276 126 L C -1.091 175.814 176.870 0.059 0.000 0.997 126 L CA -0.413 54.458 54.840 0.052 0.000 0.838 126 L CB 1.596 43.674 42.059 0.031 0.000 1.224 126 L HN 0.318 nan 8.230 nan 0.000 0.416 127 V N 5.394 125.338 119.914 0.050 0.000 2.311 127 V HA 0.436 4.556 4.120 0.000 0.000 0.275 127 V C -0.089 175.955 176.094 -0.083 0.000 1.022 127 V CA -0.716 61.607 62.300 0.039 0.000 0.830 127 V CB 1.035 32.886 31.823 0.046 0.000 1.012 127 V HN 0.694 nan 8.190 nan 0.000 0.452 128 N N 4.844 123.418 118.700 -0.210 0.000 2.406 128 N HA 0.180 4.920 4.740 0.000 0.000 0.251 128 N C 0.564 175.826 175.510 -0.412 0.000 1.069 128 N CA 0.072 52.772 53.050 -0.585 0.000 0.947 128 N CB 1.046 38.774 38.487 -1.266 0.000 1.111 128 N HN 0.771 nan 8.380 nan 0.000 0.497 129 N N 2.146 120.754 118.700 -0.153 0.000 2.067 129 N HA -0.041 4.699 4.740 0.000 0.000 0.227 129 N C -0.320 175.284 175.510 0.157 0.000 1.348 129 N CA -0.089 53.004 53.050 0.071 0.000 0.879 129 N CB 1.054 39.534 38.487 -0.012 0.000 1.109 129 N HN 0.154 nan 8.380 nan 0.000 0.501 130 V N 1.796 121.814 119.914 0.173 0.000 2.740 130 V HA 0.584 4.704 4.120 0.000 0.000 0.303 130 V C -0.120 176.108 176.094 0.224 0.000 1.054 130 V CA 0.474 62.886 62.300 0.186 0.000 1.106 130 V CB 0.709 32.633 31.823 0.169 0.000 0.957 130 V HN 0.344 nan 8.190 nan 0.000 0.486 131 A N 5.658 128.564 122.820 0.144 0.000 2.599 131 A HA 0.724 5.044 4.320 0.000 0.000 0.294 131 A C -1.154 176.468 177.584 0.062 0.000 1.055 131 A CA -0.728 51.383 52.037 0.123 0.000 0.683 131 A CB 1.598 20.711 19.000 0.189 0.000 1.278 131 A HN 0.769 nan 8.150 nan 0.000 0.412 132 Q N -0.081 119.733 119.800 0.022 0.000 2.451 132 Q HA 0.675 5.015 4.340 0.000 0.000 0.281 132 Q C -1.162 174.653 176.000 -0.307 0.000 1.099 132 Q CA -0.812 54.889 55.803 -0.170 0.000 0.806 132 Q CB 2.775 31.440 28.738 -0.121 0.000 1.419 132 Q HN 0.805 nan 8.270 nan 0.000 0.427 133 Q N 0.303 119.667 119.800 -0.728 0.000 2.320 133 Q HA 0.490 4.830 4.340 0.000 0.000 0.272 133 Q C -1.763 173.706 176.000 -0.884 0.000 1.023 133 Q CA -0.813 54.572 55.803 -0.696 0.000 0.855 133 Q CB 1.345 29.580 28.738 -0.838 0.000 1.367 133 Q HN 0.621 nan 8.270 nan 0.000 0.406 134 Y N 1.413 121.672 120.300 -0.068 0.000 2.681 134 Y HA 0.376 4.926 4.550 -0.000 0.000 0.347 134 Y C -2.426 173.456 175.900 -0.030 0.000 1.029 134 Y CA -2.326 55.752 58.100 -0.037 0.000 1.279 134 Y CB 1.269 39.728 38.460 -0.002 0.000 1.096 134 Y HN 0.493 nan 8.280 nan 0.000 0.580 135 P HA 0.027 nan 4.420 nan 0.000 0.265 135 P C -0.492 176.832 177.300 0.041 0.000 1.193 135 P CA 0.313 63.420 63.100 0.012 0.000 0.765 135 P CB 1.071 32.752 31.700 -0.032 0.000 0.823 136 Q N 1.309 121.134 119.800 0.042 0.000 2.421 136 Q HA 0.140 4.480 4.340 0.000 0.000 0.280 136 Q C 0.938 176.940 176.000 0.004 0.000 1.085 136 Q CA -0.570 55.254 55.803 0.035 0.000 0.807 136 Q CB 2.032 30.844 28.738 0.123 0.000 1.405 136 Q HN 0.512 nan 8.270 nan 0.000 0.419 137 Q N -0.554 119.191 119.800 -0.092 0.000 2.482 137 Q HA 0.292 4.632 4.340 0.000 0.000 0.209 137 Q C 0.203 176.237 176.000 0.057 0.000 0.961 137 Q CA 0.868 56.623 55.803 -0.080 0.000 0.945 137 Q CB 0.428 29.033 28.738 -0.221 0.000 1.012 137 Q HN 0.614 nan 8.270 nan 0.000 0.515 138 G N -0.239 108.667 108.800 0.177 0.000 2.368 138 G HA2 0.221 4.181 3.960 0.000 0.000 0.293 138 G HA3 0.221 4.181 3.960 0.000 0.000 0.293 138 G C -0.668 174.357 174.900 0.210 0.000 1.467 138 G CA -0.476 44.747 45.100 0.205 0.000 0.804 138 G HN 0.068 nan 8.290 nan 0.000 0.535 139 L N 0.120 121.417 121.223 0.123 0.000 2.127 139 L HA 0.092 4.432 4.340 0.000 0.000 0.211 139 L C 2.237 179.132 176.870 0.041 0.000 1.089 139 L CA 2.608 57.497 54.840 0.082 0.000 0.757 139 L CB -0.206 41.885 42.059 0.052 0.000 0.899 139 L HN 0.749 nan 8.230 nan 0.000 0.434 140 E N -0.952 119.243 120.200 -0.009 0.000 2.265 140 E HA -0.235 4.115 4.350 0.000 0.000 0.196 140 E C 1.200 177.605 176.600 -0.325 0.000 0.996 140 E CA 1.081 57.371 56.400 -0.183 0.000 0.832 140 E CB -0.082 29.457 29.700 -0.267 0.000 0.756 140 E HN 0.719 nan 8.360 nan 0.000 0.491 141 Y N -0.451 119.859 120.300 0.016 0.000 2.470 141 Y HA 0.244 4.794 4.550 0.000 0.000 0.284 141 Y C 0.547 176.458 175.900 0.018 0.000 1.188 141 Y CA -0.024 58.085 58.100 0.014 0.000 1.269 141 Y CB 0.406 38.876 38.460 0.017 0.000 1.094 141 Y HN -0.123 nan 8.280 nan 0.000 0.518 142 I N 1.387 122.017 120.570 0.100 0.000 2.307 142 I HA 0.155 4.325 4.170 0.000 0.000 0.289 142 I C 0.433 176.571 176.117 0.035 0.000 1.021 142 I CA -0.682 60.668 61.300 0.083 0.000 1.224 142 I CB 0.963 39.018 38.000 0.092 0.000 1.376 142 I HN 0.066 nan 8.210 nan 0.000 0.470 143 T N 2.352 116.920 114.554 0.022 0.000 2.849 143 T HA 0.386 4.736 4.350 0.000 0.000 0.284 143 T C 1.290 175.989 174.700 -0.002 0.000 1.004 143 T CA -0.227 61.871 62.100 -0.002 0.000 1.021 143 T CB 1.797 70.656 68.868 -0.015 0.000 1.013 143 T HN 0.601 nan 8.240 nan 0.000 0.527 144 A N 0.255 123.067 122.820 -0.013 0.000 1.940 144 A HA -0.096 4.224 4.320 0.000 0.000 0.219 144 A C 2.296 179.872 177.584 -0.014 0.000 1.176 144 A CA 1.937 53.964 52.037 -0.016 0.000 0.631 144 A CB -1.161 17.825 19.000 -0.022 0.000 0.814 144 A HN 1.054 nan 8.150 nan 0.000 0.446 145 E N -0.565 119.622 120.200 -0.020 0.000 2.058 145 E HA -0.300 4.050 4.350 0.000 0.000 0.194 145 E C 2.237 178.816 176.600 -0.034 0.000 0.997 145 E CA 1.570 57.953 56.400 -0.029 0.000 0.801 145 E CB -0.201 29.475 29.700 -0.041 0.000 0.746 145 E HN 0.773 nan 8.360 nan 0.000 0.450 146 Q N 0.114 119.890 119.800 -0.041 0.000 2.050 146 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 146 Q C 2.402 178.439 176.000 0.061 0.000 0.980 146 Q CA 1.404 57.182 55.803 -0.042 0.000 0.840 146 Q CB -0.153 28.560 28.738 -0.042 0.000 0.898 146 Q HN 0.342 nan 8.270 nan 0.000 0.424 147 L N 1.340 122.607 121.223 0.074 0.000 1.990 147 L HA -0.225 4.115 4.340 0.000 0.000 0.213 147 L C 1.932 178.888 176.870 0.143 0.000 1.072 147 L CA 2.085 57.006 54.840 0.134 0.000 0.755 147 L CB -0.439 41.653 42.059 0.055 0.000 0.889 147 L HN 0.268 nan 8.230 nan 0.000 0.432 148 E N -0.765 119.456 120.200 0.034 0.000 2.106 148 E HA -0.260 4.090 4.350 0.000 0.000 0.192 148 E C 2.151 178.753 176.600 0.004 0.000 0.984 148 E CA 1.159 57.556 56.400 -0.006 0.000 0.806 148 E CB -0.157 29.537 29.700 -0.009 0.000 0.750 148 E HN 0.488 nan 8.360 nan 0.000 0.458 149 K N 0.739 121.157 120.400 0.031 0.000 2.026 149 K HA -0.133 4.187 4.320 0.000 0.000 0.208 149 K C 2.137 178.783 176.600 0.076 0.000 1.048 149 K CA 1.715 58.028 56.287 0.044 0.000 0.929 149 K CB -0.035 32.483 32.500 0.029 0.000 0.713 149 K HN -0.009 nan 8.250 nan 0.000 0.439 150 T N 0.668 115.304 114.554 0.137 0.000 2.720 150 T HA -0.131 4.219 4.350 0.000 0.000 0.268 150 T C 1.560 176.214 174.700 -0.077 0.000 1.037 150 T CA 1.527 63.697 62.100 0.116 0.000 1.144 150 T CB -0.323 68.650 68.868 0.175 0.000 0.864 150 T HN 0.149 nan 8.240 nan 0.000 0.444 151 F N 1.045 120.852 119.950 -0.239 0.000 2.146 151 F HA 0.104 4.631 4.527 0.000 0.000 0.298 151 F C 2.633 177.933 175.800 -0.834 0.000 1.096 151 F CA 0.807 58.490 58.000 -0.528 0.000 1.275 151 F CB -0.290 38.308 39.000 -0.670 0.000 1.008 151 F HN -0.056 nan 8.300 nan 0.000 0.480 152 R N 0.014 120.209 120.500 -0.509 0.000 2.083 152 R HA -0.195 4.145 4.340 0.000 0.000 0.237 152 R C 2.192 178.473 176.300 -0.031 0.000 1.137 152 R CA 1.817 57.731 56.100 -0.309 0.000 0.951 152 R CB -0.585 29.700 30.300 -0.024 0.000 0.851 152 R HN 0.288 nan 8.270 nan 0.000 0.434 153 I N 1.095 121.655 120.570 -0.017 0.000 2.277 153 I HA -0.147 4.023 4.170 0.000 0.000 0.243 153 I C 1.156 177.290 176.117 0.028 0.000 1.094 153 I CA 1.533 62.867 61.300 0.057 0.000 1.393 153 I CB -0.232 37.814 38.000 0.077 0.000 1.078 153 I HN 0.131 nan 8.210 nan 0.000 0.417 154 N N 0.017 118.651 118.700 -0.111 0.000 2.270 154 N HA -0.064 4.676 4.740 0.000 0.000 0.181 154 N C 1.587 176.797 175.510 -0.500 0.000 1.016 154 N CA 1.596 54.493 53.050 -0.256 0.000 0.870 154 N CB 0.097 38.376 38.487 -0.346 0.000 0.979 154 N HN 0.482 nan 8.380 nan 0.000 0.431 155 I N -1.853 118.521 120.570 -0.327 0.000 4.578 155 I HA 0.184 4.354 4.170 0.000 0.000 0.312 155 I C 0.745 177.000 176.117 0.230 0.000 1.224 155 I CA 0.234 61.398 61.300 -0.227 0.000 1.318 155 I CB 0.010 37.911 38.000 -0.166 0.000 1.388 155 I HN -0.256 nan 8.210 nan 0.000 0.461 156 F N 1.613 121.579 119.950 0.026 0.000 2.216 156 F HA -0.095 4.432 4.527 0.000 0.000 0.300 156 F C 2.913 178.786 175.800 0.121 0.000 1.085 156 F CA 1.214 59.226 58.000 0.020 0.000 1.326 156 F CB -1.735 37.313 39.000 0.080 0.000 1.027 156 F HN 0.310 nan 8.300 nan 0.000 0.497 157 S N -0.568 115.361 115.700 0.382 0.000 2.382 157 S HA -0.232 4.238 4.470 0.000 0.000 0.228 157 S C 1.975 176.787 174.600 0.354 0.000 1.027 157 S CA 1.021 59.443 58.200 0.370 0.000 0.991 157 S CB -1.143 62.253 63.200 0.326 0.000 0.823 157 S HN 0.290 nan 8.310 nan 0.000 0.469 158 Y N 0.847 121.169 120.300 0.037 0.000 2.242 158 Y HA 0.171 4.721 4.550 -0.000 0.000 0.291 158 Y C 2.032 177.804 175.900 -0.214 0.000 1.137 158 Y CA -0.083 57.954 58.100 -0.105 0.000 1.181 158 Y CB -1.003 37.283 38.460 -0.289 0.000 0.989 158 Y HN 0.282 nan 8.280 nan 0.000 0.527 159 F N -0.969 118.853 119.950 -0.214 0.000 2.163 159 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 159 F C 2.530 178.271 175.800 -0.098 0.000 1.094 159 F CA 1.499 59.349 58.000 -0.251 0.000 1.290 159 F CB -0.315 38.429 39.000 -0.426 0.000 1.017 159 F HN 0.142 nan 8.300 nan 0.000 0.483 160 H N -1.002 118.226 119.070 0.264 0.000 2.333 160 H HA -0.042 4.514 4.556 -0.000 0.000 0.302 160 H C 2.529 177.937 175.328 0.134 0.000 1.075 160 H CA 1.567 57.721 56.048 0.176 0.000 1.348 160 H CB -0.744 29.110 29.762 0.153 0.000 1.393 160 H HN 0.093 nan 8.280 nan 0.000 0.509 161 V N 0.749 120.804 119.914 0.236 0.000 2.295 161 V HA -0.216 3.904 4.120 0.000 0.000 0.246 161 V C 2.458 178.623 176.094 0.119 0.000 1.049 161 V CA 2.147 64.529 62.300 0.138 0.000 1.024 161 V CB -0.760 31.113 31.823 0.083 0.000 0.648 161 V HN 0.435 nan 8.190 nan 0.000 0.447 162 T N -0.393 114.238 114.554 0.128 0.000 2.708 162 T HA -0.234 4.116 4.350 0.000 0.000 0.266 162 T C 1.965 176.747 174.700 0.137 0.000 1.037 162 T CA 1.858 64.040 62.100 0.136 0.000 1.146 162 T CB -0.213 68.788 68.868 0.222 0.000 0.865 162 T HN 0.467 nan 8.240 nan 0.000 0.435 163 K N 1.035 121.531 120.400 0.160 0.000 2.097 163 K HA -0.002 4.318 4.320 0.000 0.000 0.206 163 K C 2.395 179.074 176.600 0.130 0.000 1.049 163 K CA 1.198 57.575 56.287 0.149 0.000 0.933 163 K CB -0.261 32.351 32.500 0.187 0.000 0.717 163 K HN 0.281 nan 8.250 nan 0.000 0.442 164 A N 0.784 123.691 122.820 0.145 0.000 2.014 164 A HA 0.015 4.335 4.320 0.000 0.000 0.218 164 A C 2.213 179.898 177.584 0.169 0.000 1.163 164 A CA 1.451 53.570 52.037 0.137 0.000 0.652 164 A CB -0.481 18.594 19.000 0.126 0.000 0.808 164 A HN 0.463 nan 8.150 nan 0.000 0.449 165 A N -0.193 122.719 122.820 0.153 0.000 2.014 165 A HA 0.091 4.411 4.320 0.000 0.000 0.218 165 A C 2.029 179.707 177.584 0.157 0.000 1.163 165 A CA 1.010 53.156 52.037 0.182 0.000 0.652 165 A CB -0.521 18.544 19.000 0.110 0.000 0.808 165 A HN 0.455 nan 8.150 nan 0.000 0.449 166 L N -0.048 121.227 121.223 0.087 0.000 2.051 166 L HA -0.270 4.070 4.340 0.000 0.000 0.214 166 L C 2.808 179.666 176.870 -0.019 0.000 1.076 166 L CA 1.680 56.541 54.840 0.035 0.000 0.758 166 L CB -0.635 41.441 42.059 0.028 0.000 0.890 166 L HN 0.364 nan 8.230 nan 0.000 0.433 167 S N -1.314 114.326 115.700 -0.100 0.000 2.387 167 S HA -0.203 4.267 4.470 0.000 0.000 0.230 167 S C 1.526 175.931 174.600 -0.326 0.000 1.035 167 S CA 1.224 59.255 58.200 -0.283 0.000 1.014 167 S CB -0.441 62.427 63.200 -0.554 0.000 0.836 167 S HN 0.534 nan 8.310 nan 0.000 0.466 168 H N -0.302 118.775 119.070 0.012 0.000 2.551 168 H HA 0.355 4.911 4.556 0.000 0.000 0.271 168 H C 0.061 175.393 175.328 0.006 0.000 0.984 168 H CA 0.016 56.069 56.048 0.009 0.000 1.164 168 H CB 0.086 29.854 29.762 0.010 0.000 1.437 168 H HN 0.296 nan 8.280 nan 0.000 0.550 169 L N 1.785 123.056 121.223 0.081 0.000 2.307 169 L HA 0.327 4.667 4.340 0.000 0.000 0.282 169 L C 0.092 176.975 176.870 0.021 0.000 1.051 169 L CA -0.228 54.641 54.840 0.050 0.000 0.804 169 L CB 1.485 43.567 42.059 0.038 0.000 1.197 169 L HN -0.014 nan 8.230 nan 0.000 0.431 170 K N 1.244 121.654 120.400 0.016 0.000 2.372 170 K HA 0.319 4.639 4.320 0.000 0.000 0.251 170 K C -0.952 175.647 176.600 -0.001 0.000 1.055 170 K CA -0.972 55.319 56.287 0.006 0.000 0.879 170 K CB 1.569 34.075 32.500 0.009 0.000 1.384 170 K HN 0.417 nan 8.250 nan 0.000 0.465 171 Q N 0.395 120.192 119.800 -0.004 0.000 2.262 171 Q HA 0.055 4.395 4.340 0.000 0.000 0.298 171 Q C 0.438 176.433 176.000 -0.008 0.000 1.083 171 Q CA 1.693 57.491 55.803 -0.007 0.000 0.962 171 Q CB -0.145 28.590 28.738 -0.006 0.000 1.104 171 Q HN 0.808 nan 8.270 nan 0.000 0.376 172 G N 3.505 112.297 108.800 -0.013 0.000 2.213 172 G HA2 -0.188 3.772 3.960 0.000 0.000 0.226 172 G HA3 -0.188 3.772 3.960 0.000 0.000 0.226 172 G C -0.363 174.524 174.900 -0.021 0.000 0.992 172 G CA 0.010 45.099 45.100 -0.018 0.000 0.632 172 G HN 0.685 nan 8.290 nan 0.000 0.511 173 D N 0.133 120.525 120.400 -0.014 0.000 2.344 173 D HA 0.583 5.223 4.640 0.000 0.000 0.244 173 D C 0.341 176.630 176.300 -0.017 0.000 1.134 173 D CA 0.150 54.144 54.000 -0.011 0.000 0.930 173 D CB 1.972 42.775 40.800 0.005 0.000 1.175 173 D HN 0.255 nan 8.370 nan 0.000 0.437 174 V N 1.511 121.418 119.914 -0.011 0.000 2.789 174 V HA 0.452 4.572 4.120 0.000 0.000 0.311 174 V C -0.039 176.060 176.094 0.008 0.000 1.073 174 V CA -0.771 61.521 62.300 -0.014 0.000 0.921 174 V CB 2.018 33.827 31.823 -0.023 0.000 1.009 174 V HN 0.340 nan 8.190 nan 0.000 0.426 175 I N 4.730 125.300 120.570 -0.001 0.000 2.474 175 I HA 0.592 4.762 4.170 0.000 0.000 0.294 175 I C -0.928 175.203 176.117 0.024 0.000 1.005 175 I CA -0.527 60.781 61.300 0.013 0.000 1.113 175 I CB 2.001 39.995 38.000 -0.011 0.000 1.289 175 I HN 0.405 nan 8.210 nan 0.000 0.436 176 I N 5.454 126.061 120.570 0.063 0.000 2.499 176 I HA 0.350 4.520 4.170 0.000 0.000 0.288 176 I C -0.928 175.245 176.117 0.094 0.000 1.048 176 I CA -0.677 60.672 61.300 0.081 0.000 1.062 176 I CB 1.882 39.980 38.000 0.162 0.000 1.238 176 I HN 0.486 nan 8.210 nan 0.000 0.426 177 N N 3.665 122.428 118.700 0.106 0.000 2.372 177 N HA 0.354 5.094 4.740 0.000 0.000 0.291 177 N C -0.761 174.886 175.510 0.228 0.000 1.024 177 N CA -0.521 52.644 53.050 0.190 0.000 0.873 177 N CB 2.170 40.855 38.487 0.331 0.000 1.206 177 N HN 0.433 nan 8.380 nan 0.000 0.486 178 T N 1.414 116.155 114.554 0.312 0.000 2.738 178 T HA 0.430 4.780 4.350 0.000 0.000 0.294 178 T C 0.812 175.651 174.700 0.232 0.000 0.914 178 T CA -0.406 61.862 62.100 0.280 0.000 1.052 178 T CB 0.591 69.642 68.868 0.306 0.000 0.897 178 T HN 0.554 nan 8.240 nan 0.000 0.522 179 A N 3.343 126.243 122.820 0.133 0.000 3.591 179 A HA 0.912 5.232 4.320 0.000 0.000 0.163 179 A C 0.618 178.238 177.584 0.059 0.000 1.876 179 A CA -0.412 51.668 52.037 0.072 0.000 1.380 179 A CB 0.261 19.323 19.000 0.102 0.000 1.777 179 A HN 0.797 nan 8.150 nan 0.000 0.720 180 S N -2.866 112.885 115.700 0.085 0.000 2.614 180 S HA 0.238 4.708 4.470 0.000 0.000 0.280 180 S C 0.397 175.107 174.600 0.184 0.000 1.111 180 S CA 0.039 58.304 58.200 0.108 0.000 0.847 180 S CB 0.161 63.412 63.200 0.086 0.000 1.079 180 S HN 1.094 nan 8.310 nan 0.000 0.452 181 I N 3.419 124.086 120.570 0.162 0.000 2.315 181 I HA -0.138 4.032 4.170 0.000 0.000 0.251 181 I C 2.156 178.410 176.117 0.229 0.000 1.125 181 I CA 2.469 63.884 61.300 0.193 0.000 1.392 181 I CB -0.161 37.910 38.000 0.119 0.000 1.065 181 I HN 0.709 nan 8.210 nan 0.000 0.424 182 V N -0.393 119.628 119.914 0.178 0.000 2.469 182 V HA -0.214 3.906 4.120 0.000 0.000 0.251 182 V C 2.580 178.740 176.094 0.110 0.000 1.064 182 V CA 1.624 64.011 62.300 0.145 0.000 1.066 182 V CB -1.719 30.206 31.823 0.170 0.000 0.667 182 V HN 0.406 nan 8.190 nan 0.000 0.461 183 A N -0.651 122.231 122.820 0.103 0.000 1.972 183 A HA -0.123 4.197 4.320 0.000 0.000 0.219 183 A C 1.997 179.538 177.584 -0.072 0.000 1.169 183 A CA 2.110 54.138 52.037 -0.014 0.000 0.635 183 A CB -0.793 18.170 19.000 -0.062 0.000 0.810 183 A HN 0.721 nan 8.150 nan 0.000 0.446 184 Y N -1.069 119.261 120.300 0.049 0.000 2.389 184 Y HA 0.067 4.617 4.550 0.000 0.000 0.292 184 Y C 2.193 178.108 175.900 0.025 0.000 1.117 184 Y CA 0.999 59.127 58.100 0.047 0.000 1.195 184 Y CB 0.419 38.925 38.460 0.076 0.000 1.076 184 Y HN 0.213 nan 8.280 nan 0.000 0.548 185 E N -0.332 119.974 120.200 0.177 0.000 2.473 185 E HA 0.232 4.582 4.350 0.000 0.000 0.204 185 E C 0.930 177.572 176.600 0.071 0.000 0.994 185 E CA 0.676 57.137 56.400 0.102 0.000 0.945 185 E CB 0.548 30.302 29.700 0.089 0.000 0.990 185 E HN 0.352 nan 8.360 nan 0.000 0.493 186 G N 2.406 111.249 108.800 0.071 0.000 2.785 186 G HA2 -0.229 3.731 3.960 0.000 0.000 0.685 186 G HA3 -0.229 3.731 3.960 0.000 0.000 0.685 186 G C -0.442 174.499 174.900 0.068 0.000 1.480 186 G CA -0.170 44.965 45.100 0.059 0.000 0.915 186 G HN 0.172 nan 8.290 nan 0.000 0.576 187 N N 0.465 119.207 118.700 0.071 0.000 2.572 187 N HA 0.202 4.942 4.740 0.000 0.000 0.287 187 N C 1.253 176.800 175.510 0.062 0.000 1.136 187 N CA 0.186 53.277 53.050 0.068 0.000 0.900 187 N CB 1.322 39.863 38.487 0.089 0.000 1.484 187 N HN 0.860 nan 8.380 nan 0.000 0.526 188 E N 0.638 120.866 120.200 0.048 0.000 2.267 188 E HA -0.182 4.168 4.350 0.000 0.000 0.197 188 E C 0.783 177.411 176.600 0.048 0.000 0.998 188 E CA 1.767 58.195 56.400 0.046 0.000 0.830 188 E CB -0.112 29.609 29.700 0.036 0.000 0.751 188 E HN 0.581 nan 8.360 nan 0.000 0.491 189 T N -1.516 113.061 114.554 0.040 0.000 3.086 189 T HA 0.226 4.576 4.350 0.000 0.000 0.250 189 T C 0.917 175.642 174.700 0.042 0.000 1.074 189 T CA -0.263 61.856 62.100 0.032 0.000 0.988 189 T CB 0.046 68.917 68.868 0.005 0.000 0.988 189 T HN 0.125 nan 8.240 nan 0.000 0.530 190 L N 1.146 122.409 121.223 0.066 0.000 2.913 190 L HA 0.503 4.843 4.340 0.000 0.000 0.283 190 L C 1.030 177.986 176.870 0.143 0.000 1.336 190 L CA -0.331 54.570 54.840 0.102 0.000 0.815 190 L CB 0.283 42.402 42.059 0.101 0.000 1.188 190 L HN 0.111 nan 8.230 nan 0.000 0.551 191 I N 0.463 121.102 120.570 0.116 0.000 2.127 191 I HA -0.286 3.885 4.170 0.000 0.000 0.241 191 I C 2.289 178.481 176.117 0.123 0.000 1.075 191 I CA 1.843 63.208 61.300 0.108 0.000 1.334 191 I CB -0.103 37.955 38.000 0.096 0.000 1.040 191 I HN 0.583 nan 8.210 nan 0.000 0.405 192 D N 0.434 120.925 120.400 0.152 0.000 2.117 192 D HA -0.292 4.348 4.640 0.000 0.000 0.198 192 D C 2.184 178.527 176.300 0.072 0.000 0.982 192 D CA 1.411 55.521 54.000 0.183 0.000 0.828 192 D CB -1.028 39.913 40.800 0.235 0.000 0.967 192 D HN 0.500 nan 8.370 nan 0.000 0.464 193 Y N 2.211 122.486 120.300 -0.042 0.000 2.145 193 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 193 Y C 2.670 178.497 175.900 -0.121 0.000 1.145 193 Y CA 2.897 60.926 58.100 -0.119 0.000 1.148 193 Y CB -0.439 37.968 38.460 -0.088 0.000 0.981 193 Y HN 0.107 nan 8.280 nan 0.000 0.507 194 S N 0.625 116.344 115.700 0.031 0.000 2.359 194 S HA -0.285 4.185 4.470 0.000 0.000 0.224 194 S C 2.266 176.784 174.600 -0.136 0.000 1.035 194 S CA 1.362 59.527 58.200 -0.058 0.000 1.018 194 S CB -1.352 61.877 63.200 0.047 0.000 0.876 194 S HN 0.586 nan 8.310 nan 0.000 0.448 195 A N 2.253 125.030 122.820 -0.071 0.000 1.908 195 A HA -0.097 4.223 4.320 0.000 0.000 0.218 195 A C 2.642 180.090 177.584 -0.226 0.000 1.181 195 A CA 2.628 54.644 52.037 -0.036 0.000 0.627 195 A CB -1.901 17.198 19.000 0.166 0.000 0.818 195 A HN 0.878 nan 8.150 nan 0.000 0.445 196 T N -2.620 111.596 114.554 -0.564 0.000 2.821 196 T HA -0.111 4.239 4.350 0.000 0.000 0.267 196 T C 1.803 176.210 174.700 -0.489 0.000 1.046 196 T CA 1.417 63.056 62.100 -0.767 0.000 1.139 196 T CB -0.199 68.098 68.868 -0.952 0.000 0.871 196 T HN 0.293 nan 8.240 nan 0.000 0.454 197 K N 1.400 121.509 120.400 -0.484 0.000 2.097 197 K HA 0.113 4.433 4.320 0.000 0.000 0.205 197 K C 2.636 179.119 176.600 -0.195 0.000 1.050 197 K CA 1.365 57.433 56.287 -0.364 0.000 0.938 197 K CB -1.187 31.065 32.500 -0.413 0.000 0.718 197 K HN 0.564 nan 8.250 nan 0.000 0.442 198 G N 0.937 109.637 108.800 -0.165 0.000 2.422 198 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 198 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 198 G C 1.654 176.522 174.900 -0.052 0.000 1.140 198 G CA 0.884 45.916 45.100 -0.114 0.000 0.775 198 G HN 0.355 nan 8.290 nan 0.000 0.545 199 A N 0.529 123.325 122.820 -0.040 0.000 2.015 199 A HA 0.140 4.460 4.320 0.000 0.000 0.219 199 A C 2.312 179.944 177.584 0.079 0.000 1.163 199 A CA 0.892 52.962 52.037 0.054 0.000 0.646 199 A CB -0.243 18.812 19.000 0.091 0.000 0.806 199 A HN 0.386 nan 8.150 nan 0.000 0.448 200 I N -0.794 119.766 120.570 -0.017 0.000 2.406 200 I HA -0.153 4.017 4.170 0.000 0.000 0.249 200 I C 2.271 178.477 176.117 0.148 0.000 1.122 200 I CA 0.671 62.005 61.300 0.057 0.000 1.431 200 I CB -0.154 37.798 38.000 -0.080 0.000 1.087 200 I HN 0.136 nan 8.210 nan 0.000 0.424 201 V N 1.135 121.086 119.914 0.062 0.000 2.295 201 V HA -0.311 3.809 4.120 0.000 0.000 0.246 201 V C 2.708 178.838 176.094 0.060 0.000 1.049 201 V CA 2.153 64.487 62.300 0.057 0.000 1.024 201 V CB -1.005 30.796 31.823 -0.038 0.000 0.648 201 V HN 0.493 nan 8.190 nan 0.000 0.447 202 A N -0.612 122.246 122.820 0.064 0.000 1.930 202 A HA -0.203 4.117 4.320 0.000 0.000 0.217 202 A C 2.093 179.740 177.584 0.105 0.000 1.175 202 A CA 1.813 53.893 52.037 0.072 0.000 0.627 202 A CB -0.677 18.372 19.000 0.082 0.000 0.815 202 A HN 0.523 nan 8.150 nan 0.000 0.443 203 F N 1.687 121.639 119.950 0.003 0.000 2.046 203 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 203 F C 2.439 178.202 175.800 -0.062 0.000 1.123 203 F CA 2.468 60.435 58.000 -0.055 0.000 1.199 203 F CB -0.979 37.952 39.000 -0.116 0.000 0.972 203 F HN 0.218 nan 8.300 nan 0.000 0.474 204 T N 1.125 115.626 114.554 -0.089 0.000 2.635 204 T HA -0.261 4.089 4.350 0.000 0.000 0.267 204 T C 2.035 176.623 174.700 -0.186 0.000 1.040 204 T CA 2.133 64.124 62.100 -0.182 0.000 1.156 204 T CB -0.393 68.477 68.868 0.002 0.000 0.863 204 T HN 0.289 nan 8.240 nan 0.000 0.430 205 R N 0.836 121.282 120.500 -0.090 0.000 2.073 205 R HA -0.030 4.310 4.340 0.000 0.000 0.234 205 R C 3.004 179.245 176.300 -0.098 0.000 1.134 205 R CA 1.662 57.720 56.100 -0.070 0.000 0.952 205 R CB -0.437 29.850 30.300 -0.022 0.000 0.850 205 R HN 0.260 nan 8.270 nan 0.000 0.433 206 S N 1.026 116.665 115.700 -0.102 0.000 2.368 206 S HA -0.093 4.377 4.470 0.000 0.000 0.224 206 S C 1.809 176.315 174.600 -0.156 0.000 1.029 206 S CA 0.806 58.951 58.200 -0.091 0.000 0.988 206 S CB -0.176 63.004 63.200 -0.034 0.000 0.838 206 S HN 0.138 nan 8.310 nan 0.000 0.462 207 L N 2.315 123.355 121.223 -0.305 0.000 2.093 207 L HA -0.056 4.284 4.340 0.000 0.000 0.208 207 L C 2.449 179.176 176.870 -0.238 0.000 1.085 207 L CA 1.775 56.400 54.840 -0.357 0.000 0.755 207 L CB -0.884 40.742 42.059 -0.722 0.000 0.904 207 L HN 0.410 nan 8.230 nan 0.000 0.435 208 S N -1.471 114.101 115.700 -0.213 0.000 2.383 208 S HA -0.239 4.231 4.470 0.000 0.000 0.229 208 S C 1.842 176.376 174.600 -0.110 0.000 1.030 208 S CA 1.183 59.295 58.200 -0.146 0.000 1.002 208 S CB -0.551 62.576 63.200 -0.121 0.000 0.829 208 S HN 0.570 nan 8.310 nan 0.000 0.467 209 Q N 0.886 120.627 119.800 -0.098 0.000 2.187 209 Q HA 0.097 4.437 4.340 0.000 0.000 0.199 209 Q C 2.474 178.436 176.000 -0.064 0.000 0.957 209 Q CA 1.239 57.000 55.803 -0.071 0.000 0.857 209 Q CB -0.884 27.820 28.738 -0.056 0.000 0.929 209 Q HN 0.663 nan 8.270 nan 0.000 0.453 210 S N 0.512 116.166 115.700 -0.076 0.000 2.355 210 S HA -0.025 4.445 4.470 0.000 0.000 0.222 210 S C 1.673 176.240 174.600 -0.055 0.000 1.031 210 S CA 0.744 58.908 58.200 -0.060 0.000 0.993 210 S CB 0.026 63.184 63.200 -0.070 0.000 0.859 210 S HN 0.339 nan 8.310 nan 0.000 0.453 211 L N 1.179 122.359 121.223 -0.071 0.000 2.628 211 L HA 0.290 4.630 4.340 0.000 0.000 0.229 211 L C 1.941 178.779 176.870 -0.053 0.000 1.137 211 L CA -0.125 54.680 54.840 -0.058 0.000 0.909 211 L CB 0.040 42.059 42.059 -0.067 0.000 1.137 211 L HN 0.185 nan 8.230 nan 0.000 0.470 212 V N 0.505 120.386 119.914 -0.056 0.000 2.255 212 V HA -0.333 3.787 4.120 0.000 0.000 0.247 212 V C 2.356 178.428 176.094 -0.036 0.000 1.051 212 V CA 2.130 64.399 62.300 -0.052 0.000 1.018 212 V CB -0.047 31.742 31.823 -0.057 0.000 0.641 212 V HN 0.599 nan 8.190 nan 0.000 0.445 213 Q N -0.801 118.982 119.800 -0.029 0.000 2.291 213 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 213 Q C 1.885 177.875 176.000 -0.017 0.000 0.970 213 Q CA 1.143 56.935 55.803 -0.019 0.000 0.876 213 Q CB -0.099 28.630 28.738 -0.015 0.000 0.935 213 Q HN 0.614 nan 8.270 nan 0.000 0.455 214 K N -0.460 119.927 120.400 -0.021 0.000 2.505 214 K HA 0.076 4.396 4.320 0.000 0.000 0.192 214 K C 0.711 177.301 176.600 -0.017 0.000 1.025 214 K CA 0.441 56.717 56.287 -0.017 0.000 1.086 214 K CB 0.448 32.937 32.500 -0.018 0.000 0.840 214 K HN 0.288 nan 8.250 nan 0.000 0.514 215 G N 2.022 110.811 108.800 -0.020 0.000 2.160 215 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 215 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 215 G C -0.005 174.880 174.900 -0.024 0.000 1.008 215 G CA -0.091 44.998 45.100 -0.018 0.000 0.724 215 G HN 0.284 nan 8.290 nan 0.000 0.514 216 I N 0.262 120.813 120.570 -0.032 0.000 2.378 216 I HA 0.458 4.628 4.170 0.000 0.000 0.291 216 I C 0.707 176.793 176.117 -0.053 0.000 0.992 216 I CA -0.885 60.392 61.300 -0.037 0.000 1.154 216 I CB 1.383 39.362 38.000 -0.034 0.000 1.315 216 I HN -0.005 nan 8.210 nan 0.000 0.448 217 R N 4.916 125.384 120.500 -0.054 0.000 2.474 217 R HA 0.714 5.054 4.340 0.000 0.000 0.295 217 R C -1.196 175.062 176.300 -0.071 0.000 0.980 217 R CA -0.788 55.271 56.100 -0.068 0.000 0.934 217 R CB 2.168 32.426 30.300 -0.070 0.000 1.101 217 R HN 0.341 nan 8.270 nan 0.000 0.469 218 V N 3.342 123.204 119.914 -0.087 0.000 2.482 218 V HA 0.411 4.531 4.120 0.000 0.000 0.295 218 V C -0.430 175.615 176.094 -0.081 0.000 1.026 218 V CA -0.881 61.361 62.300 -0.097 0.000 0.856 218 V CB 1.419 33.146 31.823 -0.161 0.000 1.001 218 V HN 0.806 nan 8.190 nan 0.000 0.424 219 N N 2.073 120.740 118.700 -0.055 0.000 2.902 219 N HA 0.798 5.538 4.740 0.000 0.000 0.268 219 N C -0.332 175.158 175.510 -0.033 0.000 1.450 219 N CA -0.330 52.693 53.050 -0.045 0.000 0.819 219 N CB 2.950 41.408 38.487 -0.047 0.000 1.540 219 N HN 0.808 nan 8.380 nan 0.000 0.545 220 G N -0.671 108.098 108.800 -0.053 0.000 2.766 220 G HA2 0.643 4.603 3.960 0.000 0.000 0.288 220 G HA3 0.643 4.603 3.960 0.000 0.000 0.288 220 G C -1.647 173.146 174.900 -0.178 0.000 1.408 220 G CA -0.325 44.736 45.100 -0.066 0.000 0.852 220 G HN 0.269 nan 8.290 nan 0.000 0.487 221 V N -0.275 119.511 119.914 -0.214 0.000 2.709 221 V HA 0.735 4.855 4.120 0.000 0.000 0.308 221 V C -0.121 175.868 176.094 -0.175 0.000 1.062 221 V CA -0.649 61.469 62.300 -0.304 0.000 0.901 221 V CB 1.771 33.228 31.823 -0.610 0.000 1.003 221 V HN 1.347 nan 8.190 nan 0.000 0.425 222 A N 6.157 128.831 122.820 -0.242 0.000 2.508 222 A HA 0.841 5.161 4.320 0.000 0.000 0.336 222 A C -2.826 174.725 177.584 -0.056 0.000 1.360 222 A CA -1.577 50.372 52.037 -0.147 0.000 0.841 222 A CB 0.555 19.357 19.000 -0.329 0.000 1.136 222 A HN 0.571 nan 8.150 nan 0.000 0.489 223 P HA 0.360 nan 4.420 nan 0.000 0.277 223 P C 0.844 178.173 177.300 0.050 0.000 1.240 223 P CA 0.139 63.262 63.100 0.038 0.000 0.798 223 P CB 1.372 33.117 31.700 0.074 0.000 0.979 224 G N 2.156 110.975 108.800 0.031 0.000 2.783 224 G HA2 0.381 4.341 3.960 0.000 0.000 0.182 224 G HA3 0.381 4.341 3.960 0.000 0.000 0.182 224 G C -2.277 172.635 174.900 0.021 0.000 1.516 224 G CA -0.822 44.297 45.100 0.030 0.000 1.079 224 G HN 0.373 nan 8.290 nan 0.000 0.573 225 P HA 0.376 nan 4.420 nan 0.000 0.291 225 P C -0.623 176.659 177.300 -0.029 0.000 1.340 225 P CA -0.254 62.840 63.100 -0.010 0.000 0.799 225 P CB 1.161 32.852 31.700 -0.015 0.000 0.917 245 S N 1.202 116.891 115.700 -0.018 0.000 2.481 245 S HA -0.098 4.372 4.470 0.000 0.000 0.231 245 S C 2.085 176.678 174.600 -0.012 0.000 0.996 245 S CA 1.327 59.518 58.200 -0.015 0.000 0.942 245 S CB -0.280 62.911 63.200 -0.014 0.000 0.768 245 S HN 0.440 nan 8.310 nan 0.000 0.520 246 N N 2.739 121.433 118.700 -0.011 0.000 2.396 246 N HA -0.044 4.696 4.740 0.000 0.000 0.180 246 N C 0.890 176.395 175.510 -0.008 0.000 1.028 246 N CA 0.974 54.020 53.050 -0.007 0.000 0.893 246 N CB -1.170 37.314 38.487 -0.004 0.000 0.967 246 N HN 0.591 nan 8.380 nan 0.000 0.440 247 V N -2.545 117.363 119.914 -0.010 0.000 3.083 247 V HA 0.345 4.465 4.120 0.000 0.000 0.306 247 V C -1.451 174.635 176.094 -0.014 0.000 1.077 247 V CA -1.435 60.858 62.300 -0.012 0.000 1.073 247 V CB 0.930 32.745 31.823 -0.014 0.000 1.081 247 V HN -0.192 nan 8.190 nan 0.000 0.474 248 P HA -0.046 nan 4.420 nan 0.000 0.216 248 P C 1.702 178.993 177.300 -0.015 0.000 1.150 248 P CA 1.654 64.745 63.100 -0.015 0.000 0.837 248 P CB -0.044 31.646 31.700 -0.016 0.000 0.786 249 M N -1.531 118.059 119.600 -0.018 0.000 2.700 249 M HA -0.090 4.390 4.480 0.000 0.000 0.249 249 M C 0.378 176.667 176.300 -0.018 0.000 1.082 249 M CA 1.024 56.313 55.300 -0.018 0.000 1.077 249 M CB -0.760 31.826 32.600 -0.023 0.000 1.477 249 M HN -0.003 nan 8.290 nan 0.000 0.529 250 Q N 0.778 120.568 119.800 -0.017 0.000 2.461 250 Q HA -0.222 4.118 4.340 0.000 0.000 0.264 250 Q C -0.343 175.646 176.000 -0.018 0.000 1.085 250 Q CA 0.938 56.731 55.803 -0.016 0.000 1.006 250 Q CB -1.662 27.069 28.738 -0.013 0.000 1.437 250 Q HN 0.716 nan 8.270 nan 0.000 0.514 251 R N -1.990 118.496 120.500 -0.023 0.000 2.663 251 R HA 0.657 4.997 4.340 0.000 0.000 0.267 251 R C -3.222 173.056 176.300 -0.036 0.000 1.038 251 R CA -1.870 54.213 56.100 -0.028 0.000 0.886 251 R CB 1.415 31.698 30.300 -0.028 0.000 1.249 251 R HN -0.232 nan 8.270 nan 0.000 0.463 252 P HA 0.197 nan 4.420 nan 0.000 0.275 252 P C -0.323 176.935 177.300 -0.070 0.000 1.266 252 P CA -0.232 62.838 63.100 -0.051 0.000 0.793 252 P CB 0.675 32.343 31.700 -0.054 0.000 1.074 253 G N 0.279 109.029 108.800 -0.084 0.000 2.389 253 G HA2 0.304 4.264 3.960 0.000 0.000 0.317 253 G HA3 0.304 4.264 3.960 0.000 0.000 0.317 253 G C -0.376 174.425 174.900 -0.165 0.000 1.137 253 G CA -0.400 44.625 45.100 -0.126 0.000 0.870 253 G HN 0.356 nan 8.290 nan 0.000 0.496 254 Q N 1.273 120.923 119.800 -0.250 0.000 2.299 254 Q HA 0.152 4.492 4.340 0.000 0.000 0.246 254 Q C -1.585 174.229 176.000 -0.311 0.000 0.935 254 Q CA -1.668 53.965 55.803 -0.284 0.000 0.887 254 Q CB 1.947 30.508 28.738 -0.294 0.000 1.223 254 Q HN 0.222 nan 8.270 nan 0.000 0.439 255 P HA -0.196 nan 4.420 nan 0.000 0.215 255 P C 1.191 178.424 177.300 -0.113 0.000 1.153 255 P CA 1.528 64.549 63.100 -0.131 0.000 0.853 255 P CB -0.199 31.469 31.700 -0.053 0.000 0.788 256 Y N 0.488 120.728 120.300 -0.100 0.000 2.256 256 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 256 Y C 1.647 177.504 175.900 -0.071 0.000 1.155 256 Y CA 1.075 59.120 58.100 -0.090 0.000 1.203 256 Y CB -1.834 36.572 38.460 -0.090 0.000 0.980 256 Y HN 0.016 nan 8.280 nan 0.000 0.530 257 E N 0.324 120.062 120.200 -0.770 0.000 2.401 257 E HA -0.090 4.260 4.350 0.000 0.000 0.199 257 E C 1.509 178.004 176.600 -0.174 0.000 1.023 257 E CA 0.922 57.014 56.400 -0.513 0.000 0.859 257 E CB -0.126 29.244 29.700 -0.550 0.000 0.780 257 E HN 0.537 nan 8.360 nan 0.000 0.523 258 L N -0.417 120.750 121.223 -0.092 0.000 2.408 258 L HA 0.105 4.445 4.340 0.000 0.000 0.215 258 L C 2.227 179.207 176.870 0.184 0.000 1.081 258 L CA 0.487 55.365 54.840 0.063 0.000 0.840 258 L CB -0.027 42.107 42.059 0.125 0.000 1.002 258 L HN 0.024 nan 8.230 nan 0.000 0.468 259 A N 0.961 123.821 122.820 0.067 0.000 1.917 259 A HA -0.131 4.189 4.320 0.000 0.000 0.219 259 A C -0.224 177.469 177.584 0.181 0.000 1.182 259 A CA 1.910 53.982 52.037 0.058 0.000 0.633 259 A CB -1.778 17.163 19.000 -0.099 0.000 0.819 259 A HN 0.273 nan 8.150 nan 0.000 0.448 260 P HA -0.004 nan 4.420 nan 0.000 0.221 260 P C 1.581 179.035 177.300 0.257 0.000 1.150 260 P CA 1.456 64.681 63.100 0.209 0.000 0.800 260 P CB -0.071 31.755 31.700 0.211 0.000 0.787 261 A N -1.198 121.742 122.820 0.200 0.000 1.902 261 A HA -0.219 4.101 4.320 0.000 0.000 0.217 261 A C 1.984 179.681 177.584 0.188 0.000 1.181 261 A CA 1.466 53.587 52.037 0.140 0.000 0.623 261 A CB -1.847 17.150 19.000 -0.005 0.000 0.818 261 A HN 0.152 nan 8.150 nan 0.000 0.443 262 Y N -0.442 119.973 120.300 0.192 0.000 2.200 262 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 262 Y C 2.602 178.756 175.900 0.423 0.000 1.137 262 Y CA 1.266 59.531 58.100 0.275 0.000 1.163 262 Y CB -0.479 38.083 38.460 0.170 0.000 0.988 262 Y HN 0.093 nan 8.280 nan 0.000 0.518 263 V N -0.385 119.905 119.914 0.627 0.000 2.252 263 V HA -0.376 3.744 4.120 0.000 0.000 0.249 263 V C 2.042 178.268 176.094 0.220 0.000 1.056 263 V CA 2.268 64.791 62.300 0.373 0.000 1.022 263 V CB -1.011 31.035 31.823 0.371 0.000 0.641 263 V HN 0.489 nan 8.190 nan 0.000 0.445 264 Y N 0.519 120.904 120.300 0.142 0.000 2.069 264 Y HA -0.287 4.263 4.550 0.000 0.000 0.278 264 Y C 2.211 178.139 175.900 0.048 0.000 1.175 264 Y CA 1.993 60.139 58.100 0.077 0.000 1.134 264 Y CB -0.412 38.084 38.460 0.061 0.000 0.965 264 Y HN 0.158 nan 8.280 nan 0.000 0.498 265 L N -0.568 120.632 121.223 -0.038 0.000 2.156 265 L HA -0.122 4.218 4.340 0.000 0.000 0.208 265 L C 2.733 179.544 176.870 -0.099 0.000 1.095 265 L CA 0.940 55.693 54.840 -0.145 0.000 0.770 265 L CB -0.840 41.209 42.059 -0.017 0.000 0.914 265 L HN 0.348 nan 8.230 nan 0.000 0.439 266 A N -0.315 122.498 122.820 -0.011 0.000 1.969 266 A HA -0.065 4.255 4.320 0.000 0.000 0.218 266 A C 1.550 179.042 177.584 -0.154 0.000 1.169 266 A CA 1.149 53.140 52.037 -0.077 0.000 0.635 266 A CB -0.384 18.481 19.000 -0.224 0.000 0.810 266 A HN 0.479 nan 8.150 nan 0.000 0.445 267 S N -1.934 113.670 115.700 -0.160 0.000 2.730 267 S HA 0.400 4.870 4.470 0.000 0.000 0.284 267 S C 0.806 175.321 174.600 -0.141 0.000 1.153 267 S CA 0.180 58.296 58.200 -0.140 0.000 0.995 267 S CB 1.316 64.455 63.200 -0.101 0.000 1.058 267 S HN 0.099 nan 8.310 nan 0.000 0.552 268 S N 0.517 116.159 115.700 -0.097 0.000 2.547 268 S HA -0.051 4.419 4.470 0.000 0.000 0.235 268 S C 0.897 175.448 174.600 -0.082 0.000 0.980 268 S CA 0.593 58.746 58.200 -0.079 0.000 0.941 268 S CB -0.762 62.410 63.200 -0.046 0.000 0.763 268 S HN 0.664 nan 8.310 nan 0.000 0.532 269 D N 1.513 121.855 120.400 -0.096 0.000 2.182 269 D HA -0.068 4.572 4.640 0.000 0.000 0.201 269 D C 1.622 177.803 176.300 -0.197 0.000 0.986 269 D CA 1.185 55.148 54.000 -0.061 0.000 0.847 269 D CB -0.222 40.595 40.800 0.028 0.000 0.942 269 D HN 0.523 nan 8.370 nan 0.000 0.467 270 S N -0.621 114.815 115.700 -0.439 0.000 2.573 270 S HA 0.117 4.587 4.470 0.000 0.000 0.244 270 S C 1.612 176.104 174.600 -0.180 0.000 0.984 270 S CA 0.093 57.983 58.200 -0.516 0.000 1.001 270 S CB 0.212 62.908 63.200 -0.840 0.000 0.788 270 S HN 0.123 nan 8.310 nan 0.000 0.456 271 S N 0.983 116.637 115.700 -0.076 0.000 2.380 271 S HA -0.244 4.226 4.470 0.000 0.000 0.229 271 S C 1.176 175.822 174.600 0.078 0.000 1.043 271 S CA 0.998 59.196 58.200 -0.003 0.000 1.038 271 S CB -0.947 62.265 63.200 0.021 0.000 0.872 271 S HN 0.644 nan 8.310 nan 0.000 0.456 272 Y N 2.045 122.320 120.300 -0.042 0.000 2.537 272 Y HA 0.513 5.063 4.550 -0.000 0.000 0.303 272 Y C -0.297 175.596 175.900 -0.012 0.000 1.176 272 Y CA -1.026 57.062 58.100 -0.019 0.000 1.273 272 Y CB 0.066 38.527 38.460 0.000 0.000 1.110 272 Y HN 0.065 nan 8.280 nan 0.000 0.518 273 V N 0.497 120.388 119.914 -0.039 0.000 2.409 273 V HA 0.523 4.643 4.120 0.000 0.000 0.291 273 V C -0.101 175.936 176.094 -0.094 0.000 1.020 273 V CA -0.482 61.780 62.300 -0.064 0.000 0.848 273 V CB 1.578 33.401 31.823 0.001 0.000 0.990 273 V HN 0.164 nan 8.190 nan 0.000 0.430 274 T N 2.580 117.070 114.554 -0.107 0.000 2.885 274 T HA 0.593 4.943 4.350 0.000 0.000 0.322 274 T C 0.537 175.188 174.700 -0.082 0.000 1.387 274 T CA 0.765 62.809 62.100 -0.095 0.000 1.041 274 T CB 1.486 70.290 68.868 -0.107 0.000 1.287 274 T HN 1.647 nan 8.240 nan 0.000 0.491 275 G N 2.327 111.084 108.800 -0.072 0.000 2.159 275 G HA2 -0.169 3.791 3.960 0.000 0.000 0.256 275 G HA3 -0.169 3.791 3.960 0.000 0.000 0.256 275 G C -0.011 174.875 174.900 -0.024 0.000 0.977 275 G CA 0.440 45.506 45.100 -0.057 0.000 0.652 275 G HN 0.739 nan 8.290 nan 0.000 0.531 276 Q N -1.189 118.598 119.800 -0.020 0.000 2.252 276 Q HA 0.840 5.180 4.340 0.000 0.000 0.256 276 Q C -0.212 175.782 176.000 -0.009 0.000 1.020 276 Q CA -0.831 54.975 55.803 0.004 0.000 0.913 276 Q CB 1.461 30.207 28.738 0.013 0.000 1.286 276 Q HN 0.334 nan 8.270 nan 0.000 0.480 277 M N 1.376 120.963 119.600 -0.023 0.000 2.263 277 M HA 0.393 4.873 4.480 0.000 0.000 0.295 277 M C -1.711 174.450 176.300 -0.232 0.000 1.028 277 M CA -0.436 54.773 55.300 -0.152 0.000 0.921 277 M CB 1.245 33.739 32.600 -0.176 0.000 1.601 277 M HN 0.390 nan 8.290 nan 0.000 0.440 278 I N 5.309 125.725 120.570 -0.257 0.000 2.304 278 I HA 0.236 4.406 4.170 0.000 0.000 0.291 278 I C -0.051 175.870 176.117 -0.327 0.000 1.018 278 I CA -0.279 60.901 61.300 -0.200 0.000 1.260 278 I CB 0.230 38.158 38.000 -0.119 0.000 1.390 278 I HN 0.577 nan 8.210 nan 0.000 0.475 279 H N 5.984 124.968 119.070 -0.143 0.000 2.782 279 H HA 0.327 4.883 4.556 -0.000 0.000 0.285 279 H C -0.490 174.774 175.328 -0.107 0.000 1.093 279 H CA -0.243 55.711 56.048 -0.157 0.000 1.410 279 H CB 1.635 31.276 29.762 -0.202 0.000 1.439 279 H HN 0.222 nan 8.280 nan 0.000 0.469 280 V N 5.094 124.999 119.914 -0.014 0.000 2.276 280 V HA 0.053 4.173 4.120 0.000 0.000 0.268 280 V C 0.273 176.362 176.094 -0.008 0.000 1.032 280 V CA -0.700 61.589 62.300 -0.018 0.000 0.810 280 V CB 0.451 32.256 31.823 -0.029 0.000 1.060 280 V HN 0.793 nan 8.190 nan 0.000 0.446 281 N N 1.698 120.395 118.700 -0.005 0.000 2.217 281 N HA 0.212 4.952 4.740 0.000 0.000 0.239 281 N C 0.922 176.422 175.510 -0.016 0.000 1.330 281 N CA 0.253 53.300 53.050 -0.004 0.000 0.838 281 N CB 0.770 39.266 38.487 0.015 0.000 1.287 281 N HN 0.718 nan 8.380 nan 0.000 0.498 282 G N -0.362 108.423 108.800 -0.025 0.000 2.160 282 G HA2 0.083 4.043 3.960 0.000 0.000 0.251 282 G HA3 0.083 4.043 3.960 0.000 0.000 0.251 282 G C 0.872 175.757 174.900 -0.025 0.000 1.008 282 G CA 0.538 45.621 45.100 -0.028 0.000 0.724 282 G HN 1.534 nan 8.290 nan 0.000 0.514 283 G N -2.857 105.928 108.800 -0.026 0.000 2.148 283 G HA2 0.039 3.999 3.960 0.000 0.000 0.203 283 G HA3 0.039 3.999 3.960 0.000 0.000 0.203 283 G C 0.328 175.208 174.900 -0.034 0.000 0.993 283 G CA 0.256 45.338 45.100 -0.029 0.000 0.661 283 G HN 1.612 nan 8.290 nan 0.000 0.518 284 V N 3.075 122.968 119.914 -0.034 0.000 2.446 284 V HA 0.269 4.389 4.120 0.000 0.000 0.276 284 V C 1.104 177.155 176.094 -0.071 0.000 1.030 284 V CA -0.570 61.707 62.300 -0.038 0.000 1.033 284 V CB 0.861 32.670 31.823 -0.023 0.000 0.993 284 V HN 0.264 nan 8.190 nan 0.000 0.477 285 I N 6.597 127.128 120.570 -0.065 0.000 2.471 285 I HA 0.077 4.247 4.170 0.000 0.000 0.286 285 I C 0.830 176.885 176.117 -0.104 0.000 1.079 285 I CA 0.364 61.611 61.300 -0.088 0.000 1.398 285 I CB 1.184 39.150 38.000 -0.057 0.000 1.403 285 I HN 0.581 nan 8.210 nan 0.000 0.530 286 V N 2.787 122.589 119.914 -0.188 0.000 2.988 286 V HA 0.335 4.455 4.120 0.000 0.000 0.356 286 V C 0.876 176.901 176.094 -0.116 0.000 1.380 286 V CA -0.429 61.764 62.300 -0.178 0.000 1.184 286 V CB -0.624 30.949 31.823 -0.417 0.000 1.204 286 V HN 0.886 nan 8.190 nan 0.000 0.530 287 N N 1.078 119.726 118.700 -0.087 0.000 2.693 287 N HA -0.152 4.588 4.740 0.000 0.000 0.249 287 N C 0.596 176.076 175.510 -0.050 0.000 1.119 287 N CA 1.124 54.148 53.050 -0.042 0.000 0.717 287 N CB -1.160 37.329 38.487 0.004 0.000 1.071 287 N HN 0.999 nan 8.380 nan 0.000 0.555 288 G N 0.000 108.712 108.800 -0.146 0.000 5.446 288 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 288 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925