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 3lao_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEANSGPGRV TREQRGHLFL IGLDRAGKRN AFDSAXLADL ALAXGEYERS DATA SEQUENCE EESRCAVLFA HGEHFTAGLD LXELAPKLAA SGFRYPDGGV DPWGVVQPRR DATA SEQUENCE SKPLVVAVQG TCWTAGIELX LNADIAVAAR GTRFAHLEVL RGIPPLGGST DATA SEQUENCE VRFPRAAGWT DAXRYILTGD EFDADEALRX RLLTEVVEPG EELARALEYA DATA SEQUENCE ERIARAAPLA VRAALQSAFQ GRD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 E N 0.475 120.658 120.200 -0.029 0.000 2.474 3 E HA 0.381 4.731 4.350 -0.000 0.000 0.215 3 E C 0.723 177.290 176.600 -0.054 0.000 0.867 3 E CA 0.184 56.558 56.400 -0.043 0.000 1.135 3 E CB 0.974 30.648 29.700 -0.044 0.000 1.147 3 E HN 0.928 nan 8.360 nan 0.000 0.534 4 A N 2.263 125.061 122.820 -0.037 0.000 2.566 4 A HA -0.010 4.310 4.320 -0.000 0.000 0.245 4 A C 0.066 177.621 177.584 -0.048 0.000 1.056 4 A CA 0.124 52.139 52.037 -0.038 0.000 0.757 4 A CB -0.221 18.767 19.000 -0.021 0.000 0.979 4 A HN 0.139 nan 8.150 nan 0.000 0.508 5 N N 1.992 120.655 118.700 -0.062 0.000 2.414 5 N HA 0.244 4.983 4.740 -0.000 0.000 0.256 5 N C 0.236 175.713 175.510 -0.055 0.000 1.029 5 N CA 0.027 53.039 53.050 -0.062 0.000 0.948 5 N CB 0.884 39.324 38.487 -0.078 0.000 1.102 5 N HN 0.296 nan 8.380 nan 0.000 0.496 6 S N 1.151 116.825 115.700 -0.044 0.000 2.557 6 S HA 0.286 4.755 4.470 -0.000 0.000 0.223 6 S C 0.802 175.382 174.600 -0.035 0.000 0.969 6 S CA -0.350 57.826 58.200 -0.040 0.000 0.927 6 S CB 0.101 63.282 63.200 -0.032 0.000 0.806 6 S HN 0.707 nan 8.310 nan 0.000 0.489 7 G N 2.221 111.000 108.800 -0.035 0.000 2.574 7 G HA2 0.467 4.427 3.960 -0.000 0.000 0.248 7 G HA3 0.467 4.427 3.960 -0.000 0.000 0.248 7 G C -2.939 171.944 174.900 -0.028 0.000 1.422 7 G CA -1.566 43.518 45.100 -0.027 0.000 1.051 7 G HN 0.089 nan 8.290 nan 0.000 0.560 8 P HA 0.204 nan 4.420 nan 0.000 0.267 8 P C 0.558 177.844 177.300 -0.024 0.000 1.200 8 P CA 0.146 63.240 63.100 -0.011 0.000 0.772 8 P CB 0.555 32.257 31.700 0.003 0.000 0.855 9 G N 2.520 111.303 108.800 -0.028 0.000 2.594 9 G HA2 0.437 4.397 3.960 -0.000 0.000 0.243 9 G HA3 0.437 4.397 3.960 -0.000 0.000 0.243 9 G C -0.250 174.633 174.900 -0.028 0.000 1.229 9 G CA -0.309 44.757 45.100 -0.058 0.000 0.843 9 G HN 0.718 nan 8.290 nan 0.000 0.578 10 R N -1.941 118.528 120.500 -0.052 0.000 2.764 10 R HA 0.628 4.968 4.340 -0.000 0.000 0.276 10 R C -2.415 173.858 176.300 -0.045 0.000 1.021 10 R CA -0.877 55.211 56.100 -0.021 0.000 0.870 10 R CB 1.242 31.531 30.300 -0.017 0.000 1.293 10 R HN 0.562 nan 8.270 nan 0.000 0.469 11 V N 1.167 121.071 119.914 -0.017 0.000 2.760 11 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 11 V C -0.338 175.750 176.094 -0.011 0.000 1.077 11 V CA -0.323 61.959 62.300 -0.029 0.000 0.910 11 V CB 2.428 34.254 31.823 0.006 0.000 1.008 11 V HN 0.965 nan 8.190 nan 0.000 0.424 12 T N 3.636 118.186 114.554 -0.007 0.000 2.913 12 T HA 0.694 5.044 4.350 -0.000 0.000 0.287 12 T C -0.325 174.375 174.700 0.000 0.000 1.008 12 T CA -0.677 61.439 62.100 0.026 0.000 1.067 12 T CB 0.918 69.868 68.868 0.136 0.000 0.996 12 T HN 0.641 nan 8.240 nan 0.000 0.513 13 R N 1.047 121.531 120.500 -0.028 0.000 2.532 13 R HA 0.564 4.904 4.340 -0.000 0.000 0.297 13 R C -0.886 175.300 176.300 -0.190 0.000 0.984 13 R CA -0.689 55.314 56.100 -0.162 0.000 0.884 13 R CB 2.034 32.278 30.300 -0.094 0.000 1.182 13 R HN 0.794 nan 8.270 nan 0.000 0.442 14 E N 2.563 122.574 120.200 -0.314 0.000 2.274 14 E HA 0.094 4.444 4.350 -0.000 0.000 0.269 14 E C -1.491 174.926 176.600 -0.304 0.000 0.891 14 E CA -0.766 55.509 56.400 -0.207 0.000 0.784 14 E CB 1.942 31.597 29.700 -0.075 0.000 1.225 14 E HN 0.329 nan 8.360 nan 0.000 0.412 15 Q N 3.431 123.118 119.800 -0.188 0.000 2.307 15 Q HA 0.205 4.545 4.340 -0.000 0.000 0.259 15 Q C -0.868 175.118 176.000 -0.024 0.000 0.998 15 Q CA 0.160 55.927 55.803 -0.060 0.000 0.923 15 Q CB 0.612 29.378 28.738 0.047 0.000 1.196 15 Q HN 0.321 nan 8.270 nan 0.000 0.416 16 R N 3.866 124.363 120.500 -0.005 0.000 2.396 16 R HA 0.383 4.723 4.340 -0.000 0.000 0.292 16 R C 0.357 176.656 176.300 -0.002 0.000 1.240 16 R CA 0.330 56.423 56.100 -0.012 0.000 1.270 16 R CB 0.713 30.998 30.300 -0.024 0.000 1.108 16 R HN 1.027 nan 8.270 nan 0.000 0.573 17 G N 1.592 110.376 108.800 -0.027 0.000 2.574 17 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.301 17 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.301 17 G C 0.527 175.409 174.900 -0.030 0.000 1.166 17 G CA 0.341 45.373 45.100 -0.113 0.000 0.971 17 G HN 0.791 nan 8.290 nan 0.000 0.542 18 H N 0.557 119.672 119.070 0.075 0.000 2.539 18 H HA 0.455 5.011 4.556 -0.000 0.000 0.269 18 H C 0.882 176.297 175.328 0.145 0.000 0.980 18 H CA -0.333 55.777 56.048 0.102 0.000 1.152 18 H CB 0.091 29.901 29.762 0.079 0.000 1.407 18 H HN 0.179 nan 8.280 nan 0.000 0.564 19 L N 0.744 122.101 121.223 0.223 0.000 2.322 19 L HA 0.248 4.587 4.340 -0.000 0.000 0.279 19 L C -0.985 176.022 176.870 0.228 0.000 1.036 19 L CA -0.764 54.194 54.840 0.197 0.000 0.807 19 L CB 1.475 43.596 42.059 0.103 0.000 1.226 19 L HN 0.106 nan 8.230 nan 0.000 0.433 20 F N 4.108 124.102 119.950 0.075 0.000 2.434 20 F HA 0.466 4.992 4.527 -0.000 0.000 0.355 20 F C -0.691 175.111 175.800 0.002 0.000 1.115 20 F CA -0.572 57.466 58.000 0.062 0.000 1.010 20 F CB 0.857 39.938 39.000 0.135 0.000 1.234 20 F HN 0.174 nan 8.300 nan 0.000 0.439 21 L N 7.540 128.662 121.223 -0.169 0.000 2.289 21 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 21 L C -0.553 176.327 176.870 0.018 0.000 1.049 21 L CA -0.661 54.194 54.840 0.026 0.000 0.804 21 L CB 1.547 43.649 42.059 0.072 0.000 1.195 21 L HN 0.551 nan 8.230 nan 0.000 0.428 22 I N 2.379 123.037 120.570 0.147 0.000 2.439 22 I HA 0.374 4.544 4.170 -0.000 0.000 0.283 22 I C 0.337 176.254 176.117 -0.334 0.000 1.023 22 I CA -0.248 61.053 61.300 0.002 0.000 1.100 22 I CB 2.016 40.065 38.000 0.080 0.000 1.238 22 I HN 0.634 nan 8.210 nan 0.000 0.445 23 G N 7.160 115.578 108.800 -0.637 0.000 2.370 23 G HA2 0.606 4.566 3.960 -0.000 0.000 0.317 23 G HA3 0.606 4.566 3.960 -0.000 0.000 0.317 23 G C -0.403 174.144 174.900 -0.588 0.000 1.162 23 G CA -0.600 43.620 45.100 -1.468 0.000 0.922 23 G HN 0.465 nan 8.290 nan 0.000 0.454 24 L N 2.175 123.059 121.223 -0.565 0.000 2.477 24 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 24 L C 0.040 176.813 176.870 -0.162 0.000 1.157 24 L CA -0.179 54.451 54.840 -0.350 0.000 0.889 24 L CB 0.711 42.484 42.059 -0.477 0.000 1.158 24 L HN 0.414 nan 8.230 nan 0.000 0.473 25 D N 4.360 124.694 120.400 -0.109 0.000 2.683 25 D HA 0.159 4.799 4.640 -0.000 0.000 0.309 25 D C 0.101 176.331 176.300 -0.117 0.000 1.238 25 D CA -0.153 53.810 54.000 -0.062 0.000 0.936 25 D CB 0.248 40.986 40.800 -0.102 0.000 1.001 25 D HN 0.382 nan 8.370 nan 0.000 0.505 26 R N 1.096 121.515 120.500 -0.134 0.000 2.583 26 R HA 0.302 4.642 4.340 -0.000 0.000 0.329 26 R C 0.503 176.736 176.300 -0.111 0.000 1.166 26 R CA -0.064 55.957 56.100 -0.132 0.000 1.264 26 R CB 0.184 30.381 30.300 -0.172 0.000 1.324 26 R HN 0.170 nan 8.270 nan 0.000 0.684 27 A N -0.231 122.545 122.820 -0.072 0.000 2.019 27 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 27 A C 1.867 179.426 177.584 -0.042 0.000 1.164 27 A CA 1.727 53.740 52.037 -0.040 0.000 0.644 27 A CB -0.338 18.665 19.000 0.005 0.000 0.805 27 A HN 0.546 nan 8.150 nan 0.000 0.449 28 G N -1.009 107.761 108.800 -0.049 0.000 2.498 28 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 28 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 28 G C 1.116 175.981 174.900 -0.057 0.000 1.119 28 G CA 0.667 45.740 45.100 -0.045 0.000 0.766 28 G HN 0.373 nan 8.290 nan 0.000 0.552 29 K N 0.188 120.544 120.400 -0.073 0.000 2.618 29 K HA 0.228 4.548 4.320 -0.000 0.000 0.207 29 K C 0.497 177.033 176.600 -0.107 0.000 1.058 29 K CA -0.644 55.595 56.287 -0.079 0.000 1.086 29 K CB 0.404 32.862 32.500 -0.069 0.000 0.827 29 K HN 0.254 nan 8.250 nan 0.000 0.481 30 R N 1.520 121.947 120.500 -0.122 0.000 3.484 30 R HA -0.213 4.127 4.340 -0.000 0.000 0.260 30 R C -0.559 175.651 176.300 -0.150 0.000 1.053 30 R CA 0.474 56.484 56.100 -0.151 0.000 0.703 30 R CB -1.662 28.465 30.300 -0.287 0.000 1.089 30 R HN 0.356 nan 8.270 nan 0.000 0.459 31 N N -2.587 116.005 118.700 -0.180 0.000 2.725 31 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 31 N C -0.104 175.211 175.510 -0.326 0.000 1.103 31 N CA 1.384 54.248 53.050 -0.309 0.000 0.707 31 N CB -0.949 37.313 38.487 -0.376 0.000 1.043 31 N HN 0.625 nan 8.380 nan 0.000 0.553 32 A N -0.043 122.677 122.820 -0.167 0.000 2.488 32 A HA 0.361 4.681 4.320 -0.000 0.000 0.249 32 A C 0.272 177.802 177.584 -0.090 0.000 1.083 32 A CA 0.035 52.044 52.037 -0.046 0.000 0.768 32 A CB -0.127 18.878 19.000 0.007 0.000 1.017 32 A HN 0.217 nan 8.150 nan 0.000 0.496 33 F N 3.039 122.994 119.950 0.007 0.000 2.466 33 F HA 0.189 4.716 4.527 -0.000 0.000 0.363 33 F C 0.834 176.634 175.800 -0.000 0.000 1.109 33 F CA 0.052 58.060 58.000 0.015 0.000 1.161 33 F CB 0.676 39.710 39.000 0.057 0.000 1.117 33 F HN 0.724 nan 8.300 nan 0.000 0.539 34 D N 0.392 120.878 120.400 0.143 0.000 2.478 34 D HA 0.136 4.776 4.640 -0.000 0.000 0.263 34 D C 1.143 177.538 176.300 0.157 0.000 1.153 34 D CA -0.459 53.609 54.000 0.114 0.000 1.038 34 D CB 0.373 41.212 40.800 0.066 0.000 1.120 34 D HN 0.351 nan 8.370 nan 0.000 0.564 35 S N -0.990 114.806 115.700 0.160 0.000 2.419 35 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 35 S C 1.307 176.049 174.600 0.237 0.000 1.016 35 S CA 0.484 58.837 58.200 0.254 0.000 0.974 35 S CB -0.775 62.565 63.200 0.233 0.000 0.786 35 S HN 0.773 nan 8.310 nan 0.000 0.492 39 A N 0.356 123.427 122.820 0.419 0.000 1.883 39 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 39 A C 1.731 179.473 177.584 0.263 0.000 1.186 39 A CA 2.583 54.837 52.037 0.362 0.000 0.624 39 A CB -0.535 18.618 19.000 0.254 0.000 0.822 39 A HN 0.469 nan 8.150 nan 0.000 0.444 40 D N -0.821 119.706 120.400 0.211 0.000 2.144 40 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 40 D C 1.779 178.176 176.300 0.161 0.000 0.978 40 D CA 1.054 55.149 54.000 0.158 0.000 0.833 40 D CB -0.205 40.664 40.800 0.115 0.000 0.961 40 D HN 0.247 nan 8.370 nan 0.000 0.470 41 L N 0.403 121.742 121.223 0.193 0.000 2.083 41 L HA 0.008 4.347 4.340 -0.000 0.000 0.209 41 L C 2.073 179.020 176.870 0.129 0.000 1.083 41 L CA 1.982 56.921 54.840 0.164 0.000 0.752 41 L CB -0.962 41.231 42.059 0.223 0.000 0.899 41 L HN 0.023 nan 8.230 nan 0.000 0.433 42 A N -0.639 122.278 122.820 0.161 0.000 1.873 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 42 A C 2.284 179.919 177.584 0.085 0.000 1.186 42 A CA 1.780 53.863 52.037 0.078 0.000 0.616 42 A CB -0.839 18.240 19.000 0.131 0.000 0.823 42 A HN 0.471 nan 8.150 nan 0.000 0.442 43 L N -0.464 120.836 121.223 0.128 0.000 2.012 43 L HA -0.123 4.216 4.340 -0.000 0.000 0.210 43 L C 2.100 179.035 176.870 0.109 0.000 1.073 43 L CA 0.579 55.485 54.840 0.111 0.000 0.748 43 L CB -0.774 41.357 42.059 0.120 0.000 0.891 43 L HN 0.477 nan 8.230 nan 0.000 0.431 47 E N -0.067 120.107 120.200 -0.044 0.000 2.153 47 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 47 E C 1.910 178.342 176.600 -0.279 0.000 0.988 47 E CA 1.286 57.636 56.400 -0.084 0.000 0.811 47 E CB -0.151 29.574 29.700 0.042 0.000 0.746 47 E HN 0.504 nan 8.360 nan 0.000 0.466 48 Y N 2.024 121.955 120.300 -0.615 0.000 2.200 48 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 48 Y C 2.170 177.865 175.900 -0.341 0.000 1.137 48 Y CA 1.761 59.387 58.100 -0.790 0.000 1.163 48 Y CB -0.135 37.910 38.460 -0.691 0.000 0.988 48 Y HN -0.080 nan 8.280 nan 0.000 0.518 49 E N 0.512 120.463 120.200 -0.414 0.000 2.077 49 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 49 E C 2.009 178.435 176.600 -0.290 0.000 0.989 49 E CA 1.650 57.811 56.400 -0.398 0.000 0.800 49 E CB -0.151 29.439 29.700 -0.182 0.000 0.746 49 E HN 0.502 nan 8.360 nan 0.000 0.452 50 R N -0.311 120.070 120.500 -0.198 0.000 2.300 50 R HA 0.181 4.521 4.340 -0.000 0.000 0.199 50 R C 0.423 176.659 176.300 -0.107 0.000 0.920 50 R CA 0.316 56.342 56.100 -0.122 0.000 1.046 50 R CB 0.248 30.507 30.300 -0.069 0.000 0.984 50 R HN -0.065 nan 8.270 nan 0.000 0.493 51 S N 1.418 117.031 115.700 -0.146 0.000 2.430 51 S HA 0.037 4.506 4.470 -0.000 0.000 0.282 51 S C 0.968 175.532 174.600 -0.060 0.000 1.186 51 S CA -0.467 57.693 58.200 -0.067 0.000 1.060 51 S CB 0.625 63.803 63.200 -0.036 0.000 0.966 51 S HN 0.213 nan 8.310 nan 0.000 0.501 52 E N 3.723 123.911 120.200 -0.020 0.000 2.152 52 E HA -0.110 4.239 4.350 -0.000 0.000 0.192 52 E C 1.343 177.947 176.600 0.006 0.000 0.983 52 E CA 0.818 57.205 56.400 -0.023 0.000 0.818 52 E CB 0.075 29.770 29.700 -0.009 0.000 0.758 52 E HN 0.787 nan 8.360 nan 0.000 0.467 53 E N 1.033 121.274 120.200 0.067 0.000 2.285 53 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 53 E C 0.224 176.943 176.600 0.197 0.000 0.997 53 E CA 0.174 56.664 56.400 0.150 0.000 0.845 53 E CB 0.259 30.073 29.700 0.190 0.000 0.782 53 E HN -0.024 nan 8.360 nan 0.000 0.491 54 S N 0.815 116.614 115.700 0.165 0.000 2.474 54 S HA 0.214 4.683 4.470 -0.000 0.000 0.276 54 S C 0.728 175.434 174.600 0.175 0.000 1.227 54 S CA -0.157 58.200 58.200 0.262 0.000 1.050 54 S CB 1.144 64.582 63.200 0.396 0.000 0.939 54 S HN 0.168 nan 8.310 nan 0.000 0.490 55 R N 0.564 121.189 120.500 0.208 0.000 2.282 55 R HA 0.263 4.602 4.340 -0.000 0.000 0.195 55 R C 0.090 176.521 176.300 0.219 0.000 0.909 55 R CA 0.191 56.359 56.100 0.114 0.000 1.039 55 R CB 0.548 30.844 30.300 -0.006 0.000 1.015 55 R HN 0.614 nan 8.270 nan 0.000 0.513 56 C N 0.031 119.529 119.300 0.329 0.000 3.006 56 C HA 0.704 5.164 4.460 -0.000 0.000 0.359 56 C C -1.110 173.955 174.990 0.125 0.000 1.103 56 C CA -0.730 58.447 59.018 0.265 0.000 1.286 56 C CB 1.221 29.053 27.740 0.152 0.000 1.694 56 C HN 0.387 nan 8.230 nan 0.000 0.511 57 A N 3.778 126.462 122.820 -0.227 0.000 2.306 57 A HA 0.867 5.187 4.320 -0.000 0.000 0.330 57 A C -1.010 176.506 177.584 -0.114 0.000 1.146 57 A CA -0.397 51.392 52.037 -0.414 0.000 0.827 57 A CB 1.151 19.480 19.000 -1.120 0.000 1.178 57 A HN 1.163 nan 8.150 nan 0.000 0.490 58 V N 2.376 122.286 119.914 -0.006 0.000 2.483 58 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 58 V C -0.809 175.373 176.094 0.146 0.000 1.027 58 V CA -0.410 61.926 62.300 0.060 0.000 0.855 58 V CB 1.261 33.121 31.823 0.062 0.000 0.995 58 V HN 0.814 nan 8.190 nan 0.000 0.424 59 L N 7.384 128.686 121.223 0.132 0.000 2.295 59 L HA 0.866 5.206 4.340 -0.000 0.000 0.285 59 L C -0.727 176.319 176.870 0.293 0.000 1.035 59 L CA 0.194 55.129 54.840 0.159 0.000 0.806 59 L CB 0.913 43.026 42.059 0.090 0.000 1.214 59 L HN 0.621 nan 8.230 nan 0.000 0.426 60 F N 3.189 123.175 119.950 0.059 0.000 2.715 60 F HA 0.950 5.476 4.527 -0.000 0.000 0.318 60 F C -1.203 174.596 175.800 -0.003 0.000 1.141 60 F CA -0.860 57.183 58.000 0.071 0.000 0.950 60 F CB 1.011 39.977 39.000 -0.057 0.000 1.374 60 F HN 0.604 nan 8.300 nan 0.000 0.477 61 A N 0.799 123.647 122.820 0.048 0.000 2.343 61 A HA 0.600 4.920 4.320 -0.000 0.000 0.316 61 A C -1.132 176.383 177.584 -0.115 0.000 1.104 61 A CA -0.687 51.227 52.037 -0.204 0.000 0.768 61 A CB 0.391 19.326 19.000 -0.108 0.000 1.213 61 A HN 0.849 nan 8.150 nan 0.000 0.456 62 H N 0.986 120.005 119.070 -0.085 0.000 2.707 62 H HA 0.443 4.999 4.556 -0.000 0.000 0.359 62 H C 1.194 176.521 175.328 -0.000 0.000 1.113 62 H CA 1.509 57.572 56.048 0.026 0.000 1.422 62 H CB 0.980 30.732 29.762 -0.017 0.000 1.443 62 H HN 1.454 nan 8.280 nan 0.000 0.591 63 G N 2.197 111.080 108.800 0.139 0.000 2.615 63 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 63 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 63 G C 0.460 175.365 174.900 0.008 0.000 1.339 63 G CA -0.155 44.985 45.100 0.067 0.000 0.884 63 G HN 0.554 nan 8.290 nan 0.000 0.559 64 E N 0.952 121.133 120.200 -0.031 0.000 2.479 64 E HA 0.126 4.476 4.350 -0.000 0.000 0.193 64 E C 0.471 176.710 176.600 -0.601 0.000 1.049 64 E CA 0.634 56.880 56.400 -0.258 0.000 0.870 64 E CB 0.184 29.723 29.700 -0.268 0.000 0.944 64 E HN 0.578 nan 8.360 nan 0.000 0.492 65 H N -0.829 118.199 119.070 -0.070 0.000 2.759 65 H HA 0.098 4.654 4.556 -0.000 0.000 0.354 65 H C 0.167 175.460 175.328 -0.058 0.000 1.074 65 H CA -0.568 55.417 56.048 -0.105 0.000 1.226 65 H CB 1.378 31.042 29.762 -0.164 0.000 1.648 65 H HN -0.080 nan 8.280 nan 0.000 0.529 66 F N 2.458 122.343 119.950 -0.108 0.000 2.060 66 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 66 F C 0.814 176.578 175.800 -0.061 0.000 1.120 66 F CA 1.545 59.489 58.000 -0.094 0.000 1.205 66 F CB 0.579 39.510 39.000 -0.114 0.000 0.986 66 F HN 0.493 nan 8.300 nan 0.000 0.470 67 T N -1.519 113.003 114.554 -0.053 0.000 3.225 67 T HA 0.521 4.871 4.350 -0.000 0.000 0.356 67 T C -0.465 174.217 174.700 -0.030 0.000 1.460 67 T CA -0.276 61.772 62.100 -0.086 0.000 1.126 67 T CB 0.990 69.868 68.868 0.017 0.000 1.321 67 T HN 0.240 nan 8.240 nan 0.000 0.478 68 A N 2.422 125.223 122.820 -0.032 0.000 2.415 68 A HA 0.742 5.062 4.320 -0.000 0.000 0.248 68 A C 1.389 179.121 177.584 0.247 0.000 1.299 68 A CA 0.935 52.980 52.037 0.014 0.000 0.899 68 A CB -1.113 17.857 19.000 -0.049 0.000 0.997 68 A HN 2.127 nan 8.150 nan 0.000 0.506 69 G N -0.765 108.194 108.800 0.265 0.000 2.451 69 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.208 69 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.208 69 G C -0.427 174.640 174.900 0.277 0.000 1.248 69 G CA -0.424 44.854 45.100 0.298 0.000 0.989 69 G HN 0.552 nan 8.290 nan 0.000 0.559 70 L N 0.793 122.126 121.223 0.184 0.000 2.375 70 L HA 0.395 4.735 4.340 -0.000 0.000 0.271 70 L C 0.137 177.072 176.870 0.108 0.000 1.107 70 L CA -0.548 54.375 54.840 0.140 0.000 0.806 70 L CB 1.192 43.269 42.059 0.029 0.000 1.146 70 L HN 0.590 nan 8.230 nan 0.000 0.447 71 D N 3.419 123.878 120.400 0.098 0.000 2.558 71 D HA 0.245 4.885 4.640 -0.000 0.000 0.221 71 D C 0.266 176.592 176.300 0.043 0.000 1.143 71 D CA -0.149 53.887 54.000 0.060 0.000 1.010 71 D CB -0.057 40.773 40.800 0.050 0.000 1.068 71 D HN 0.261 nan 8.370 nan 0.000 0.511 75 L N 1.536 122.787 121.223 0.046 0.000 2.027 75 L HA 0.002 4.342 4.340 -0.000 0.000 0.206 75 L C 2.707 179.606 176.870 0.048 0.000 1.074 75 L CA 1.592 56.468 54.840 0.059 0.000 0.745 75 L CB -0.435 41.648 42.059 0.042 0.000 0.898 75 L HN 0.219 nan 8.230 nan 0.000 0.433 76 A N 0.866 123.703 122.820 0.029 0.000 1.894 76 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 76 A C -0.071 177.523 177.584 0.018 0.000 1.237 76 A CA 2.499 54.548 52.037 0.019 0.000 0.660 76 A CB -2.216 16.791 19.000 0.012 0.000 0.835 76 A HN 0.336 nan 8.150 nan 0.000 0.461 77 P HA -0.107 nan 4.420 nan 0.000 0.219 77 P C 0.802 178.107 177.300 0.009 0.000 1.146 77 P CA 1.408 64.514 63.100 0.011 0.000 0.808 77 P CB -0.036 31.671 31.700 0.011 0.000 0.779 78 K N -1.193 119.219 120.400 0.020 0.000 2.358 78 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 78 K C 0.205 176.804 176.600 -0.002 0.000 1.025 78 K CA -0.118 56.176 56.287 0.011 0.000 1.104 78 K CB 0.055 32.575 32.500 0.033 0.000 0.855 78 K HN 0.184 nan 8.250 nan 0.000 0.531 79 L N 0.994 122.224 121.223 0.012 0.000 2.334 79 L HA 0.331 4.671 4.340 -0.000 0.000 0.277 79 L C 0.320 177.172 176.870 -0.029 0.000 1.075 79 L CA -0.659 54.179 54.840 -0.003 0.000 0.804 79 L CB 1.169 43.246 42.059 0.030 0.000 1.174 79 L HN -0.077 nan 8.230 nan 0.000 0.438 80 A N 1.967 124.754 122.820 -0.056 0.000 2.287 80 A HA 0.635 4.955 4.320 -0.000 0.000 0.273 80 A C 1.302 178.866 177.584 -0.033 0.000 1.091 80 A CA 0.177 52.186 52.037 -0.048 0.000 0.817 80 A CB 0.594 19.556 19.000 -0.064 0.000 1.069 80 A HN 0.943 nan 8.150 nan 0.000 0.492 81 A N 0.648 123.453 122.820 -0.026 0.000 1.958 81 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 81 A C 2.064 179.636 177.584 -0.019 0.000 1.178 81 A CA 2.505 54.531 52.037 -0.019 0.000 0.642 81 A CB -1.029 17.961 19.000 -0.016 0.000 0.816 81 A HN 1.218 nan 8.150 nan 0.000 0.453 82 S N -1.229 114.456 115.700 -0.025 0.000 2.561 82 S HA 0.426 4.895 4.470 -0.000 0.000 0.225 82 S C 1.038 175.623 174.600 -0.025 0.000 0.977 82 S CA 0.590 58.775 58.200 -0.024 0.000 0.926 82 S CB -0.548 62.636 63.200 -0.028 0.000 0.769 82 S HN 1.852 nan 8.310 nan 0.000 0.533 83 G N 1.175 109.958 108.800 -0.029 0.000 2.384 83 G HA2 0.043 4.002 3.960 -0.000 0.000 0.668 83 G HA3 0.043 4.002 3.960 -0.000 0.000 0.668 83 G C -0.987 173.893 174.900 -0.034 0.000 1.280 83 G CA -0.955 44.135 45.100 -0.017 0.000 0.992 83 G HN 0.240 nan 8.290 nan 0.000 0.512 84 F N 1.564 121.422 119.950 -0.154 0.000 2.427 84 F HA 0.755 5.282 4.527 -0.000 0.000 0.352 84 F C 0.933 176.562 175.800 -0.286 0.000 1.100 84 F CA -0.340 57.522 58.000 -0.230 0.000 1.191 84 F CB 0.756 39.565 39.000 -0.319 0.000 1.128 84 F HN 0.489 nan 8.300 nan 0.000 0.533 85 R N 5.460 125.411 120.500 -0.914 0.000 2.437 85 R HA 0.300 4.640 4.340 -0.000 0.000 0.310 85 R C -1.407 174.536 176.300 -0.596 0.000 0.955 85 R CA -0.810 54.969 56.100 -0.536 0.000 0.851 85 R CB 1.446 31.567 30.300 -0.299 0.000 1.161 85 R HN 0.644 nan 8.270 nan 0.000 0.446 86 Y N 2.647 122.950 120.300 0.006 0.000 2.301 86 Y HA 0.210 4.760 4.550 -0.000 0.000 0.328 86 Y C -1.425 174.497 175.900 0.037 0.000 1.242 86 Y CA -1.778 56.407 58.100 0.142 0.000 1.323 86 Y CB 0.358 38.951 38.460 0.223 0.000 1.266 86 Y HN 0.405 nan 8.280 nan 0.000 0.527 87 P HA 0.008 nan 4.420 nan 0.000 0.269 87 P C -1.007 176.362 177.300 0.115 0.000 1.209 87 P CA -0.275 62.900 63.100 0.125 0.000 0.776 87 P CB 0.532 32.313 31.700 0.135 0.000 0.876 88 D N 0.954 121.396 120.400 0.069 0.000 2.525 88 D HA 0.265 4.904 4.640 -0.000 0.000 0.235 88 D C 1.610 177.945 176.300 0.059 0.000 1.137 88 D CA 2.126 56.160 54.000 0.057 0.000 0.868 88 D CB -0.048 40.773 40.800 0.036 0.000 1.180 88 D HN 0.679 nan 8.370 nan 0.000 0.465 89 G N 1.350 110.181 108.800 0.050 0.000 2.213 89 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.236 89 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.236 89 G C 0.746 175.673 174.900 0.045 0.000 0.991 89 G CA 0.099 45.224 45.100 0.041 0.000 0.629 89 G HN 0.831 nan 8.290 nan 0.000 0.517 90 G N -0.889 107.952 108.800 0.067 0.000 2.572 90 G HA2 0.617 4.576 3.960 -0.000 0.000 0.261 90 G HA3 0.617 4.576 3.960 -0.000 0.000 0.261 90 G C -0.423 174.480 174.900 0.005 0.000 1.197 90 G CA 0.255 45.391 45.100 0.060 0.000 0.870 90 G HN 0.992 nan 8.290 nan 0.000 0.548 91 V N 0.752 120.639 119.914 -0.046 0.000 2.604 91 V HA 0.218 4.338 4.120 -0.000 0.000 0.305 91 V C -0.579 175.376 176.094 -0.232 0.000 1.043 91 V CA -0.803 61.441 62.300 -0.093 0.000 0.888 91 V CB 1.924 33.718 31.823 -0.048 0.000 0.995 91 V HN 0.835 nan 8.190 nan 0.000 0.429 92 D N 6.172 126.388 120.400 -0.307 0.000 2.382 92 D HA 0.151 4.790 4.640 -0.000 0.000 0.259 92 D C -1.606 174.552 176.300 -0.236 0.000 1.224 92 D CA -1.499 52.195 54.000 -0.510 0.000 0.894 92 D CB 1.755 42.410 40.800 -0.241 0.000 1.127 92 D HN 0.214 nan 8.370 nan 0.000 0.487 93 P HA -0.004 nan 4.420 nan 0.000 0.226 93 P C 0.866 178.002 177.300 -0.275 0.000 1.153 93 P CA 0.656 63.624 63.100 -0.219 0.000 0.777 93 P CB 0.161 31.671 31.700 -0.316 0.000 0.794 94 W N -0.883 120.351 121.300 -0.110 0.000 3.211 94 W HA 0.313 4.973 4.660 -0.000 0.000 0.292 94 W C 0.880 177.377 176.519 -0.036 0.000 1.268 94 W CA 0.615 57.933 57.345 -0.046 0.000 1.702 94 W CB -0.153 29.297 29.460 -0.018 0.000 1.092 94 W HN 0.073 nan 8.180 nan 0.000 0.643 95 G N 1.368 110.226 108.800 0.097 0.000 2.225 95 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.264 95 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.264 95 G C 0.373 175.294 174.900 0.035 0.000 1.060 95 G CA 0.427 45.532 45.100 0.009 0.000 0.833 95 G HN 0.126 nan 8.290 nan 0.000 0.498 96 V N -1.155 118.813 119.914 0.089 0.000 2.690 96 V HA 0.201 4.321 4.120 -0.000 0.000 0.240 96 V C 1.644 177.778 176.094 0.066 0.000 1.078 96 V CA 1.148 63.498 62.300 0.085 0.000 1.102 96 V CB 0.585 32.481 31.823 0.122 0.000 0.800 96 V HN 0.263 nan 8.190 nan 0.000 0.479 97 V N 0.879 120.847 119.914 0.091 0.000 2.567 97 V HA 0.278 4.398 4.120 -0.000 0.000 0.289 97 V C 0.060 176.179 176.094 0.042 0.000 1.049 97 V CA -0.378 61.980 62.300 0.095 0.000 0.969 97 V CB 1.510 33.453 31.823 0.199 0.000 0.995 97 V HN 0.444 nan 8.190 nan 0.000 0.471 98 Q N 3.986 123.805 119.800 0.032 0.000 2.354 98 Q HA 0.327 4.667 4.340 -0.000 0.000 0.244 98 Q C -2.196 173.815 176.000 0.019 0.000 0.969 98 Q CA -1.308 54.499 55.803 0.007 0.000 0.885 98 Q CB 0.748 29.488 28.738 0.003 0.000 1.241 98 Q HN 0.549 nan 8.270 nan 0.000 0.461 99 P HA 0.097 nan 4.420 nan 0.000 0.275 99 P C -1.165 176.106 177.300 -0.048 0.000 1.228 99 P CA -0.281 62.807 63.100 -0.021 0.000 0.786 99 P CB 0.623 32.312 31.700 -0.017 0.000 0.927 100 R N 2.442 122.898 120.500 -0.074 0.000 2.441 100 R HA 0.194 4.534 4.340 -0.000 0.000 0.284 100 R C 0.669 176.910 176.300 -0.097 0.000 1.070 100 R CA -0.642 55.376 56.100 -0.136 0.000 1.047 100 R CB 0.669 30.834 30.300 -0.225 0.000 1.016 100 R HN 0.591 nan 8.270 nan 0.000 0.477 101 R N 1.256 121.705 120.500 -0.086 0.000 2.756 101 R HA 0.006 4.346 4.340 -0.000 0.000 0.264 101 R C 0.103 176.456 176.300 0.088 0.000 1.026 101 R CA 0.474 56.581 56.100 0.011 0.000 1.121 101 R CB 0.423 30.773 30.300 0.083 0.000 0.999 101 R HN 0.702 nan 8.270 nan 0.000 0.449 102 S N -0.024 115.733 115.700 0.096 0.000 2.819 102 S HA 0.241 4.711 4.470 -0.000 0.000 0.249 102 S C -0.305 174.361 174.600 0.110 0.000 1.030 102 S CA -0.713 57.582 58.200 0.159 0.000 1.052 102 S CB 0.359 63.600 63.200 0.070 0.000 1.017 102 S HN 0.631 nan 8.310 nan 0.000 0.576 103 K N 1.288 121.750 120.400 0.103 0.000 2.443 103 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 103 K C -3.225 173.528 176.600 0.255 0.000 0.972 103 K CA -2.388 53.952 56.287 0.089 0.000 0.833 103 K CB 1.598 34.014 32.500 -0.140 0.000 1.317 103 K HN -0.003 nan 8.250 nan 0.000 0.441 104 P HA 0.167 nan 4.420 nan 0.000 0.272 104 P C -1.258 176.154 177.300 0.187 0.000 1.240 104 P CA -0.507 62.696 63.100 0.172 0.000 0.791 104 P CB 0.463 32.228 31.700 0.108 0.000 0.978 105 L N 1.424 122.704 121.223 0.094 0.000 2.493 105 L HA 0.518 4.857 4.340 -0.000 0.000 0.265 105 L C -1.522 175.351 176.870 0.005 0.000 0.954 105 L CA -0.620 54.234 54.840 0.023 0.000 0.844 105 L CB 2.085 44.161 42.059 0.029 0.000 1.302 105 L HN 0.055 nan 8.230 nan 0.000 0.405 106 V N 4.710 124.621 119.914 -0.005 0.000 2.628 106 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 106 V C -0.768 175.327 176.094 0.002 0.000 1.045 106 V CA -0.720 61.577 62.300 -0.006 0.000 0.905 106 V CB 1.975 33.815 31.823 0.028 0.000 0.997 106 V HN 0.629 nan 8.190 nan 0.000 0.436 107 V N 3.254 123.154 119.914 -0.022 0.000 2.709 107 V HA 0.937 5.057 4.120 -0.000 0.000 0.308 107 V C -0.399 175.660 176.094 -0.059 0.000 1.062 107 V CA -0.205 62.085 62.300 -0.016 0.000 0.901 107 V CB 1.976 33.770 31.823 -0.049 0.000 1.003 107 V HN 1.175 nan 8.190 nan 0.000 0.425 108 A N 5.976 128.782 122.820 -0.024 0.000 2.318 108 A HA 0.885 5.205 4.320 -0.000 0.000 0.317 108 A C -0.715 176.759 177.584 -0.183 0.000 1.159 108 A CA -0.159 51.844 52.037 -0.056 0.000 0.799 108 A CB 1.553 20.573 19.000 0.033 0.000 1.194 108 A HN 1.925 nan 8.150 nan 0.000 0.479 109 V N 0.936 120.661 119.914 -0.315 0.000 2.823 109 V HA 0.950 5.069 4.120 -0.000 0.000 0.312 109 V C -0.881 175.067 176.094 -0.243 0.000 1.072 109 V CA -0.665 61.313 62.300 -0.535 0.000 0.937 109 V CB 1.774 33.056 31.823 -0.901 0.000 1.013 109 V HN 1.197 nan 8.190 nan 0.000 0.430 110 Q N 2.788 122.493 119.800 -0.158 0.000 2.462 110 Q HA 0.712 5.051 4.340 -0.000 0.000 0.285 110 Q C 0.372 176.229 176.000 -0.240 0.000 1.035 110 Q CA 0.087 55.783 55.803 -0.179 0.000 0.799 110 Q CB 1.341 30.004 28.738 -0.125 0.000 1.452 110 Q HN 2.282 nan 8.270 nan 0.000 0.404 111 G N 1.549 110.162 108.800 -0.312 0.000 2.675 111 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.312 111 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.312 111 G C -0.356 174.324 174.900 -0.366 0.000 1.186 111 G CA 0.597 45.462 45.100 -0.393 0.000 0.965 111 G HN 0.906 nan 8.290 nan 0.000 0.548 112 T N 0.104 114.510 114.554 -0.247 0.000 2.794 112 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 112 T C -0.477 173.962 174.700 -0.436 0.000 0.987 112 T CA 0.546 62.337 62.100 -0.514 0.000 0.993 112 T CB 1.764 70.297 68.868 -0.558 0.000 0.939 112 T HN 1.214 nan 8.240 nan 0.000 0.449 113 C N 5.966 124.934 119.300 -0.553 0.000 3.445 113 C HA 0.437 4.897 4.460 -0.000 0.000 0.213 113 C C -0.466 174.585 174.990 0.101 0.000 1.319 113 C CA -1.131 57.788 59.018 -0.166 0.000 1.402 113 C CB -1.367 26.183 27.740 -0.317 0.000 1.819 113 C HN 0.982 nan 8.230 nan 0.000 0.491 114 W N 3.618 124.927 121.300 0.014 0.000 2.202 114 W HA 0.409 5.069 4.660 -0.000 0.000 0.332 114 W C 1.417 177.974 176.519 0.064 0.000 1.263 114 W CA 0.226 57.580 57.345 0.015 0.000 1.223 114 W CB 0.876 30.351 29.460 0.023 0.000 1.128 114 W HN 0.732 nan 8.180 nan 0.000 0.573 115 T N 1.187 115.911 114.554 0.283 0.000 14.059 115 T HA -0.418 3.932 4.350 -0.000 0.000 0.419 115 T C 1.195 176.035 174.700 0.234 0.000 1.441 115 T CA 1.885 64.109 62.100 0.207 0.000 2.335 115 T CB -1.313 67.680 68.868 0.209 0.000 2.764 115 T HN 0.706 nan 8.240 nan 0.000 0.317 116 A N 1.501 124.477 122.820 0.259 0.000 2.131 116 A HA 0.207 4.527 4.320 -0.000 0.000 0.220 116 A C 2.457 180.366 177.584 0.541 0.000 1.158 116 A CA 2.544 54.791 52.037 0.350 0.000 0.665 116 A CB -1.324 17.773 19.000 0.162 0.000 0.795 116 A HN 1.207 nan 8.150 nan 0.000 0.460 117 G N 0.398 109.448 108.800 0.416 0.000 2.440 117 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 117 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 117 G C 1.484 176.600 174.900 0.360 0.000 1.154 117 G CA 1.218 46.579 45.100 0.435 0.000 0.767 117 G HN 0.513 nan 8.290 nan 0.000 0.552 118 I N 0.286 121.017 120.570 0.268 0.000 2.142 118 I HA -0.117 4.052 4.170 -0.000 0.000 0.240 118 I C 2.778 178.999 176.117 0.173 0.000 1.078 118 I CA 1.096 62.499 61.300 0.173 0.000 1.343 118 I CB -0.154 37.850 38.000 0.007 0.000 1.046 118 I HN 0.077 nan 8.210 nan 0.000 0.405 119 E N 0.602 120.980 120.200 0.295 0.000 2.110 119 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 119 E C 1.114 177.781 176.600 0.112 0.000 0.988 119 E CA 0.529 57.116 56.400 0.313 0.000 0.804 119 E CB -0.377 29.630 29.700 0.511 0.000 0.745 119 E HN 0.181 nan 8.360 nan 0.000 0.458 123 N N 1.739 120.425 118.700 -0.024 0.000 2.515 123 N HA 0.136 4.876 4.740 -0.000 0.000 0.185 123 N C 0.636 176.147 175.510 0.001 0.000 1.109 123 N CA 0.812 53.854 53.050 -0.014 0.000 0.903 123 N CB 0.367 38.817 38.487 -0.062 0.000 0.969 123 N HN 0.406 nan 8.380 nan 0.000 0.450 124 A N -0.414 122.395 122.820 -0.019 0.000 2.259 124 A HA 0.256 4.575 4.320 -0.000 0.000 0.278 124 A C 0.551 178.137 177.584 0.005 0.000 1.107 124 A CA -0.327 51.706 52.037 -0.007 0.000 0.828 124 A CB 0.371 19.348 19.000 -0.039 0.000 1.111 124 A HN 0.343 nan 8.150 nan 0.000 0.498 125 D N -0.781 119.619 120.400 0.000 0.000 2.338 125 D HA 0.191 4.831 4.640 -0.000 0.000 0.208 125 D C -0.006 176.249 176.300 -0.076 0.000 0.997 125 D CA 1.146 55.135 54.000 -0.018 0.000 0.880 125 D CB 0.354 41.151 40.800 -0.004 0.000 0.980 125 D HN 0.423 nan 8.370 nan 0.000 0.509 126 I N 0.783 121.290 120.570 -0.104 0.000 2.571 126 I HA 0.455 4.624 4.170 -0.000 0.000 0.289 126 I C -1.101 174.910 176.117 -0.176 0.000 1.115 126 I CA -0.898 60.284 61.300 -0.198 0.000 1.045 126 I CB 2.358 40.183 38.000 -0.293 0.000 1.238 126 I HN -0.236 nan 8.210 nan 0.000 0.424 127 A N 6.256 128.959 122.820 -0.193 0.000 2.343 127 A HA 0.865 5.184 4.320 -0.000 0.000 0.316 127 A C -1.066 176.433 177.584 -0.143 0.000 1.104 127 A CA -0.521 51.423 52.037 -0.154 0.000 0.768 127 A CB 1.720 20.633 19.000 -0.144 0.000 1.213 127 A HN 0.412 nan 8.150 nan 0.000 0.456 128 V N 1.234 121.089 119.914 -0.099 0.000 2.656 128 V HA 0.820 4.940 4.120 -0.000 0.000 0.307 128 V C 0.262 176.324 176.094 -0.053 0.000 1.051 128 V CA -0.199 62.074 62.300 -0.046 0.000 0.893 128 V CB 1.727 33.562 31.823 0.021 0.000 0.999 128 V HN 1.348 nan 8.190 nan 0.000 0.426 129 A N 2.962 125.768 122.820 -0.024 0.000 2.401 129 A HA 0.952 5.272 4.320 -0.000 0.000 0.310 129 A C -0.035 177.531 177.584 -0.031 0.000 1.075 129 A CA -0.322 51.696 52.037 -0.031 0.000 0.746 129 A CB 1.587 20.616 19.000 0.047 0.000 1.277 129 A HN 1.407 nan 8.150 nan 0.000 0.425 130 A N 1.116 123.897 122.820 -0.064 0.000 2.425 130 A HA 0.516 4.835 4.320 -0.000 0.000 0.249 130 A C 0.732 178.285 177.584 -0.051 0.000 1.084 130 A CA -0.211 51.790 52.037 -0.061 0.000 0.781 130 A CB -0.022 18.925 19.000 -0.087 0.000 1.019 130 A HN 0.994 nan 8.150 nan 0.000 0.490 131 R N 1.252 121.732 120.500 -0.032 0.000 2.570 131 R HA 0.352 4.692 4.340 -0.000 0.000 0.277 131 R C 1.182 177.459 176.300 -0.038 0.000 1.039 131 R CA 1.350 57.440 56.100 -0.017 0.000 1.065 131 R CB -0.066 30.229 30.300 -0.008 0.000 0.964 131 R HN 1.771 nan 8.270 nan 0.000 0.428 132 G N 2.229 111.013 108.800 -0.026 0.000 2.195 132 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 132 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 132 G C 0.158 174.991 174.900 -0.111 0.000 0.984 132 G CA 0.278 45.350 45.100 -0.047 0.000 0.633 132 G HN 0.710 nan 8.290 nan 0.000 0.525 133 T N 1.655 116.113 114.554 -0.160 0.000 2.933 133 T HA 0.382 4.732 4.350 -0.000 0.000 0.306 133 T C 0.707 175.161 174.700 -0.410 0.000 1.045 133 T CA 0.556 62.452 62.100 -0.341 0.000 1.143 133 T CB 0.412 69.027 68.868 -0.422 0.000 1.003 133 T HN 0.542 nan 8.240 nan 0.000 0.540 134 R N 1.778 121.944 120.500 -0.558 0.000 2.437 134 R HA 0.562 4.901 4.340 -0.000 0.000 0.310 134 R C -1.138 174.807 176.300 -0.591 0.000 0.955 134 R CA -0.535 55.321 56.100 -0.407 0.000 0.851 134 R CB 1.216 31.392 30.300 -0.208 0.000 1.161 134 R HN 0.443 nan 8.270 nan 0.000 0.446 135 F N 1.211 120.941 119.950 -0.365 0.000 2.508 135 F HA 0.789 5.316 4.527 -0.000 0.000 0.325 135 F C 0.094 175.647 175.800 -0.412 0.000 1.090 135 F CA -0.789 56.890 58.000 -0.536 0.000 0.945 135 F CB 2.407 40.583 39.000 -1.373 0.000 1.156 135 F HN 0.580 nan 8.300 nan 0.000 0.463 136 A N 1.190 124.085 122.820 0.125 0.000 2.555 136 A HA 0.410 4.729 4.320 -0.000 0.000 0.297 136 A C -1.338 176.274 177.584 0.047 0.000 1.060 136 A CA -0.727 51.343 52.037 0.054 0.000 0.710 136 A CB 0.746 19.647 19.000 -0.166 0.000 1.282 136 A HN 0.810 nan 8.150 nan 0.000 0.399 137 H N 4.058 123.261 119.070 0.221 0.000 2.983 137 H HA 0.158 4.714 4.556 -0.000 0.000 0.222 137 H C 1.174 176.528 175.328 0.043 0.000 1.828 137 H CA 0.186 56.334 56.048 0.165 0.000 1.309 137 H CB -0.081 29.809 29.762 0.214 0.000 1.644 137 H HN 0.623 nan 8.280 nan 0.000 0.561 138 L N 0.461 121.678 121.223 -0.009 0.000 2.197 138 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 138 L C 2.673 179.529 176.870 -0.023 0.000 1.095 138 L CA 1.384 56.158 54.840 -0.110 0.000 0.764 138 L CB -0.241 41.621 42.059 -0.328 0.000 0.897 138 L HN 0.432 nan 8.230 nan 0.000 0.436 139 E N 1.217 121.443 120.200 0.044 0.000 2.153 139 E HA -0.177 4.172 4.350 -0.000 0.000 0.194 139 E C 2.026 178.645 176.600 0.032 0.000 0.988 139 E CA 1.938 58.362 56.400 0.041 0.000 0.811 139 E CB -0.926 28.814 29.700 0.067 0.000 0.746 139 E HN 0.499 nan 8.360 nan 0.000 0.466 140 V N -0.285 119.657 119.914 0.047 0.000 2.828 140 V HA -0.173 3.947 4.120 -0.000 0.000 0.260 140 V C 2.499 178.594 176.094 0.003 0.000 1.101 140 V CA 1.367 63.676 62.300 0.014 0.000 1.123 140 V CB -1.058 30.767 31.823 0.004 0.000 0.704 140 V HN 0.138 nan 8.190 nan 0.000 0.493 141 L N -0.566 120.658 121.223 0.001 0.000 2.395 141 L HA 0.108 4.447 4.340 -0.000 0.000 0.218 141 L C 2.697 179.560 176.870 -0.012 0.000 1.130 141 L CA 1.556 56.390 54.840 -0.010 0.000 0.826 141 L CB -0.443 41.603 42.059 -0.022 0.000 0.941 141 L HN 0.338 nan 8.230 nan 0.000 0.451 142 R N -0.253 120.241 120.500 -0.009 0.000 2.144 142 R HA 0.365 4.705 4.340 -0.000 0.000 0.195 142 R C 0.472 176.768 176.300 -0.007 0.000 1.077 142 R CA 0.757 56.851 56.100 -0.009 0.000 1.120 142 R CB 0.795 31.089 30.300 -0.010 0.000 1.060 142 R HN 0.192 nan 8.270 nan 0.000 0.520 143 G N -0.048 108.749 108.800 -0.005 0.000 2.321 143 G HA2 0.164 4.124 3.960 -0.000 0.000 0.298 143 G HA3 0.164 4.124 3.960 -0.000 0.000 0.298 143 G C -1.411 173.485 174.900 -0.006 0.000 1.385 143 G CA -0.908 44.188 45.100 -0.006 0.000 0.856 143 G HN 0.092 nan 8.290 nan 0.000 0.584 144 I N 2.368 122.932 120.570 -0.010 0.000 2.618 144 I HA 0.236 4.405 4.170 -0.000 0.000 0.284 144 I C -1.441 174.665 176.117 -0.018 0.000 1.146 144 I CA -1.011 60.281 61.300 -0.013 0.000 1.425 144 I CB 0.892 38.883 38.000 -0.014 0.000 1.383 144 I HN 0.248 nan 8.210 nan 0.000 0.562 145 P HA 0.337 nan 4.420 nan 0.000 0.282 145 P C -2.166 175.094 177.300 -0.067 0.000 1.259 145 P CA -1.564 61.511 63.100 -0.041 0.000 0.826 145 P CB 0.071 31.746 31.700 -0.043 0.000 1.064 146 P HA -0.032 nan 4.420 nan 0.000 0.218 146 P C 0.044 177.248 177.300 -0.159 0.000 1.148 146 P CA 1.324 64.368 63.100 -0.094 0.000 0.822 146 P CB -0.091 31.554 31.700 -0.091 0.000 0.784 147 L N -8.187 112.883 121.223 -0.255 0.000 2.892 147 L HA 0.761 5.100 4.340 -0.000 0.000 0.269 147 L C 0.581 177.140 176.870 -0.518 0.000 1.058 147 L CA -0.381 54.226 54.840 -0.388 0.000 0.923 147 L CB 0.133 41.864 42.059 -0.548 0.000 1.518 147 L HN 0.001 nan 8.230 nan 0.000 0.402 148 G N -1.015 107.342 108.800 -0.737 0.000 2.168 148 G HA2 0.008 3.968 3.960 -0.000 0.000 0.257 148 G HA3 0.008 3.968 3.960 -0.000 0.000 0.257 148 G C 0.514 175.341 174.900 -0.122 0.000 0.997 148 G CA 0.524 45.181 45.100 -0.738 0.000 0.708 148 G HN 1.495 nan 8.290 nan 0.000 0.520 149 G N 0.058 108.816 108.800 -0.070 0.000 2.606 149 G HA2 0.599 4.559 3.960 -0.000 0.000 0.252 149 G HA3 0.599 4.559 3.960 -0.000 0.000 0.252 149 G C 0.778 175.742 174.900 0.107 0.000 1.206 149 G CA 0.777 45.899 45.100 0.037 0.000 0.861 149 G HN 1.608 nan 8.290 nan 0.000 0.561 150 S N -0.748 115.000 115.700 0.081 0.000 2.579 150 S HA 0.541 5.011 4.470 -0.000 0.000 0.275 150 S C 0.650 175.292 174.600 0.070 0.000 1.345 150 S CA 0.332 58.584 58.200 0.087 0.000 1.031 150 S CB 1.223 64.336 63.200 -0.145 0.000 0.892 150 S HN 1.202 nan 8.310 nan 0.000 0.529 151 T N -2.230 112.391 114.554 0.112 0.000 2.573 151 T HA 0.435 4.785 4.350 -0.000 0.000 0.259 151 T C 0.914 175.669 174.700 0.092 0.000 0.886 151 T CA -0.309 61.849 62.100 0.096 0.000 1.110 151 T CB 0.135 69.075 68.868 0.120 0.000 1.421 151 T HN 0.411 nan 8.240 nan 0.000 0.523 152 V N 0.683 120.660 119.914 0.104 0.000 3.306 152 V HA 0.111 4.231 4.120 -0.000 0.000 0.264 152 V C 2.702 178.878 176.094 0.137 0.000 1.149 152 V CA 0.881 63.252 62.300 0.119 0.000 1.143 152 V CB -1.243 30.657 31.823 0.128 0.000 0.767 152 V HN 0.670 nan 8.190 nan 0.000 0.476 153 R N -0.597 119.990 120.500 0.145 0.000 2.115 153 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 153 R C 2.132 178.543 176.300 0.186 0.000 1.111 153 R CA 1.459 57.643 56.100 0.141 0.000 0.976 153 R CB -0.318 30.052 30.300 0.117 0.000 0.870 153 R HN 0.465 nan 8.270 nan 0.000 0.445 154 F N 1.869 121.836 119.950 0.030 0.000 2.098 154 F HA 0.022 4.549 4.527 -0.000 0.000 0.294 154 F C -1.064 174.716 175.800 -0.033 0.000 1.107 154 F CA 0.320 58.322 58.000 0.002 0.000 1.234 154 F CB -1.244 37.771 39.000 0.024 0.000 1.002 154 F HN -0.111 nan 8.300 nan 0.000 0.472 155 P HA -0.185 nan 4.420 nan 0.000 0.216 155 P C 1.723 179.114 177.300 0.153 0.000 1.153 155 P CA 2.050 65.174 63.100 0.041 0.000 0.858 155 P CB -0.224 31.482 31.700 0.011 0.000 0.789 156 R N -0.659 119.936 120.500 0.159 0.000 2.091 156 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 156 R C 2.218 178.584 176.300 0.110 0.000 1.136 156 R CA 1.699 57.879 56.100 0.134 0.000 0.959 156 R CB -0.875 29.495 30.300 0.116 0.000 0.856 156 R HN 0.179 nan 8.270 nan 0.000 0.437 157 A N 0.598 123.486 122.820 0.114 0.000 1.843 157 A HA 0.047 4.366 4.320 -0.000 0.000 0.213 157 A C 2.121 179.758 177.584 0.088 0.000 1.202 157 A CA 1.339 53.421 52.037 0.076 0.000 0.607 157 A CB -0.377 18.643 19.000 0.033 0.000 0.847 157 A HN 0.363 nan 8.150 nan 0.000 0.445 158 A N -1.395 121.518 122.820 0.155 0.000 2.218 158 A HA 0.477 4.797 4.320 -0.000 0.000 0.209 158 A C 1.346 178.989 177.584 0.098 0.000 1.168 158 A CA 1.113 53.237 52.037 0.145 0.000 0.804 158 A CB -1.072 18.102 19.000 0.292 0.000 0.834 158 A HN 2.151 nan 8.150 nan 0.000 0.482 159 G N -2.249 106.615 108.800 0.106 0.000 2.733 159 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 159 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 159 G C 0.445 175.410 174.900 0.107 0.000 1.373 159 G CA -0.082 45.088 45.100 0.117 0.000 0.838 159 G HN 0.604 nan 8.290 nan 0.000 0.588 160 W N 0.552 121.835 121.300 -0.028 0.000 2.332 160 W HA -0.155 4.505 4.660 -0.000 0.000 0.321 160 W C 2.485 178.947 176.519 -0.096 0.000 1.219 160 W CA 2.922 60.232 57.345 -0.058 0.000 1.277 160 W CB -0.666 28.767 29.460 -0.045 0.000 1.161 160 W HN 0.793 nan 8.180 nan 0.000 0.476 161 T N 0.601 115.224 114.554 0.115 0.000 2.708 161 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 161 T C 1.308 175.911 174.700 -0.162 0.000 1.037 161 T CA 2.116 64.206 62.100 -0.018 0.000 1.146 161 T CB -0.457 68.440 68.868 0.049 0.000 0.865 161 T HN -0.017 nan 8.240 nan 0.000 0.435 162 D N 1.371 121.702 120.400 -0.115 0.000 2.144 162 D HA 0.085 4.724 4.640 -0.000 0.000 0.199 162 D C 1.284 177.418 176.300 -0.277 0.000 0.984 162 D CA 0.891 54.809 54.000 -0.138 0.000 0.834 162 D CB -0.590 40.203 40.800 -0.012 0.000 0.955 162 D HN 0.573 nan 8.370 nan 0.000 0.465 166 Y N 0.286 120.461 120.300 -0.209 0.000 2.558 166 Y HA 0.351 4.901 4.550 -0.000 0.000 0.273 166 Y C 2.096 177.999 175.900 0.006 0.000 1.100 166 Y CA 0.480 58.562 58.100 -0.030 0.000 1.276 166 Y CB 0.205 38.699 38.460 0.056 0.000 1.196 166 Y HN -0.097 nan 8.280 nan 0.000 0.527 167 I N -0.041 120.476 120.570 -0.088 0.000 2.252 167 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 167 I C 1.512 177.547 176.117 -0.135 0.000 1.102 167 I CA 1.524 62.713 61.300 -0.186 0.000 1.385 167 I CB -0.237 37.508 38.000 -0.425 0.000 1.064 167 I HN 0.170 nan 8.210 nan 0.000 0.414 168 L N -0.188 120.949 121.223 -0.144 0.000 2.558 168 L HA 0.009 4.349 4.340 -0.000 0.000 0.225 168 L C 2.182 179.023 176.870 -0.047 0.000 1.128 168 L CA 0.889 55.669 54.840 -0.100 0.000 0.868 168 L CB -0.630 41.359 42.059 -0.117 0.000 1.006 168 L HN 0.371 nan 8.230 nan 0.000 0.454 169 T N -5.188 109.358 114.554 -0.014 0.000 2.978 169 T HA 0.211 4.561 4.350 -0.000 0.000 0.248 169 T C 1.553 176.293 174.700 0.068 0.000 1.018 169 T CA 0.557 62.666 62.100 0.015 0.000 1.026 169 T CB 0.662 69.530 68.868 0.001 0.000 1.032 169 T HN 0.285 nan 8.240 nan 0.000 0.485 170 G N 2.102 110.985 108.800 0.137 0.000 2.168 170 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 170 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 170 G C -0.381 174.628 174.900 0.182 0.000 0.997 170 G CA 0.175 45.379 45.100 0.173 0.000 0.708 170 G HN 0.599 nan 8.290 nan 0.000 0.520 171 D N 0.703 121.268 120.400 0.275 0.000 2.372 171 D HA 0.298 4.937 4.640 -0.000 0.000 0.243 171 D C 0.882 177.426 176.300 0.407 0.000 1.121 171 D CA 0.023 54.205 54.000 0.303 0.000 0.898 171 D CB 0.644 41.638 40.800 0.322 0.000 1.202 171 D HN 0.480 nan 8.370 nan 0.000 0.428 172 E N 0.516 120.869 120.200 0.256 0.000 2.413 172 E HA 0.199 4.549 4.350 -0.000 0.000 0.263 172 E C -0.531 176.244 176.600 0.291 0.000 1.015 172 E CA 0.180 56.706 56.400 0.210 0.000 0.916 172 E CB 0.401 30.211 29.700 0.183 0.000 0.947 172 E HN 0.267 nan 8.360 nan 0.000 0.440 173 F N 0.342 120.321 119.950 0.048 0.000 2.599 173 F HA 0.439 4.965 4.527 -0.000 0.000 0.311 173 F C -0.565 175.322 175.800 0.146 0.000 1.076 173 F CA -1.496 56.470 58.000 -0.057 0.000 0.937 173 F CB 0.886 39.543 39.000 -0.570 0.000 1.282 173 F HN 0.240 nan 8.300 nan 0.000 0.460 174 D N 1.357 121.917 120.400 0.266 0.000 2.478 174 D HA 0.521 5.161 4.640 -0.000 0.000 0.263 174 D C 1.017 177.516 176.300 0.331 0.000 1.153 174 D CA -0.406 53.726 54.000 0.221 0.000 1.038 174 D CB 0.962 41.840 40.800 0.131 0.000 1.120 174 D HN 0.776 nan 8.370 nan 0.000 0.564 175 A N -0.044 122.948 122.820 0.286 0.000 1.978 175 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 175 A C 1.610 179.282 177.584 0.148 0.000 1.170 175 A CA 1.704 53.913 52.037 0.287 0.000 0.636 175 A CB -0.743 18.363 19.000 0.175 0.000 0.810 175 A HN 0.606 nan 8.150 nan 0.000 0.448 176 D N -0.772 119.698 120.400 0.117 0.000 2.144 176 D HA -0.124 4.515 4.640 -0.000 0.000 0.200 176 D C 1.907 178.255 176.300 0.080 0.000 0.978 176 D CA 1.577 55.625 54.000 0.081 0.000 0.833 176 D CB -0.212 40.631 40.800 0.071 0.000 0.961 176 D HN 0.590 nan 8.370 nan 0.000 0.470 177 E N 1.279 121.550 120.200 0.119 0.000 2.077 177 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 177 E C 1.917 178.537 176.600 0.032 0.000 0.989 177 E CA 1.378 57.839 56.400 0.101 0.000 0.800 177 E CB -0.256 29.539 29.700 0.158 0.000 0.746 177 E HN 0.141 nan 8.360 nan 0.000 0.452 178 A N 0.425 123.277 122.820 0.053 0.000 1.902 178 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 178 A C 2.191 179.708 177.584 -0.112 0.000 1.181 178 A CA 1.455 53.425 52.037 -0.112 0.000 0.623 178 A CB -0.827 17.993 19.000 -0.300 0.000 0.818 178 A HN 0.382 nan 8.150 nan 0.000 0.443 179 L N 0.032 121.229 121.223 -0.044 0.000 2.012 179 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 179 L C 1.646 178.503 176.870 -0.021 0.000 1.073 179 L CA 1.818 56.639 54.840 -0.031 0.000 0.748 179 L CB -0.648 41.411 42.059 -0.001 0.000 0.891 179 L HN 0.513 nan 8.230 nan 0.000 0.431 183 L N 0.553 121.684 121.223 -0.153 0.000 2.418 183 L HA 0.248 4.588 4.340 -0.000 0.000 0.218 183 L C 0.429 177.187 176.870 -0.187 0.000 1.125 183 L CA 0.958 55.665 54.840 -0.221 0.000 0.835 183 L CB 0.036 41.863 42.059 -0.386 0.000 0.953 183 L HN 0.057 nan 8.230 nan 0.000 0.454 184 L N -1.706 119.429 121.223 -0.147 0.000 2.370 184 L HA 0.337 4.677 4.340 -0.000 0.000 0.266 184 L C 1.002 177.811 176.870 -0.103 0.000 1.002 184 L CA -0.409 54.358 54.840 -0.123 0.000 0.818 184 L CB 1.988 43.993 42.059 -0.089 0.000 1.325 184 L HN -0.202 nan 8.230 nan 0.000 0.418 185 T N -0.983 113.493 114.554 -0.129 0.000 2.896 185 T HA 0.005 4.354 4.350 -0.000 0.000 0.263 185 T C 0.334 175.000 174.700 -0.057 0.000 1.050 185 T CA 0.868 62.889 62.100 -0.133 0.000 1.140 185 T CB 0.140 68.831 68.868 -0.294 0.000 0.877 185 T HN 0.578 nan 8.240 nan 0.000 0.457 186 E N -0.035 120.144 120.200 -0.036 0.000 2.375 186 E HA 0.479 4.829 4.350 -0.000 0.000 0.280 186 E C -2.079 174.533 176.600 0.019 0.000 0.972 186 E CA -0.520 55.894 56.400 0.024 0.000 0.782 186 E CB 2.249 32.012 29.700 0.104 0.000 1.229 186 E HN -0.108 nan 8.360 nan 0.000 0.439 187 V N 3.719 123.647 119.914 0.024 0.000 2.417 187 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 187 V C 0.119 176.224 176.094 0.018 0.000 1.024 187 V CA -0.554 61.759 62.300 0.021 0.000 0.861 187 V CB 1.103 32.942 31.823 0.026 0.000 0.985 187 V HN 0.525 nan 8.190 nan 0.000 0.436 188 V N 1.106 121.025 119.914 0.009 0.000 3.158 188 V HA 0.706 4.826 4.120 -0.000 0.000 0.315 188 V C -0.178 175.909 176.094 -0.011 0.000 1.148 188 V CA -1.084 61.217 62.300 0.002 0.000 1.042 188 V CB 1.880 33.703 31.823 0.001 0.000 1.101 188 V HN 0.644 nan 8.190 nan 0.000 0.448 189 E N 1.518 121.709 120.200 -0.015 0.000 2.392 189 E HA 0.299 4.649 4.350 -0.000 0.000 0.264 189 E C -2.514 174.066 176.600 -0.033 0.000 1.024 189 E CA -1.733 54.653 56.400 -0.022 0.000 0.903 189 E CB 0.559 30.247 29.700 -0.021 0.000 0.963 189 E HN 0.541 nan 8.360 nan 0.000 0.432 190 P HA -0.016 nan 4.420 nan 0.000 0.262 190 P C 0.682 177.954 177.300 -0.048 0.000 1.182 190 P CA 1.079 64.147 63.100 -0.054 0.000 0.761 190 P CB 0.420 32.084 31.700 -0.060 0.000 0.795 191 G N 2.674 111.443 108.800 -0.051 0.000 2.217 191 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 191 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 191 G C 0.853 175.724 174.900 -0.047 0.000 0.990 191 G CA -0.172 44.900 45.100 -0.046 0.000 0.627 191 G HN 0.517 nan 8.290 nan 0.000 0.522 192 E N 0.483 120.657 120.200 -0.044 0.000 2.460 192 E HA 0.156 4.506 4.350 -0.000 0.000 0.200 192 E C 1.998 178.574 176.600 -0.041 0.000 1.011 192 E CA 0.975 57.350 56.400 -0.042 0.000 0.912 192 E CB 0.016 29.696 29.700 -0.033 0.000 0.953 192 E HN 0.665 nan 8.360 nan 0.000 0.494 193 E N 1.477 121.653 120.200 -0.040 0.000 2.058 193 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 193 E C 1.928 178.506 176.600 -0.037 0.000 0.997 193 E CA 0.693 57.075 56.400 -0.030 0.000 0.801 193 E CB -0.399 29.278 29.700 -0.037 0.000 0.746 193 E HN 0.062 nan 8.360 nan 0.000 0.450 194 L N 0.730 121.910 121.223 -0.072 0.000 2.042 194 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 194 L C 2.138 178.935 176.870 -0.120 0.000 1.076 194 L CA 2.146 56.905 54.840 -0.135 0.000 0.749 194 L CB -1.047 40.859 42.059 -0.254 0.000 0.893 194 L HN 0.163 nan 8.230 nan 0.000 0.432 195 A N -0.725 122.036 122.820 -0.098 0.000 1.873 195 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 195 A C 2.449 179.993 177.584 -0.066 0.000 1.186 195 A CA 1.580 53.564 52.037 -0.087 0.000 0.616 195 A CB -0.567 18.387 19.000 -0.078 0.000 0.823 195 A HN 0.410 nan 8.150 nan 0.000 0.442 196 R N 0.174 120.647 120.500 -0.043 0.000 2.091 196 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 196 R C 2.167 178.499 176.300 0.053 0.000 1.136 196 R CA 1.899 57.984 56.100 -0.025 0.000 0.959 196 R CB -0.838 29.475 30.300 0.021 0.000 0.856 196 R HN 0.421 nan 8.270 nan 0.000 0.437 197 A N 0.357 123.225 122.820 0.079 0.000 1.908 197 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 197 A C 2.234 179.872 177.584 0.090 0.000 1.181 197 A CA 1.624 53.738 52.037 0.128 0.000 0.627 197 A CB -0.688 18.342 19.000 0.050 0.000 0.818 197 A HN 0.358 nan 8.150 nan 0.000 0.445 198 L N -0.636 120.588 121.223 0.002 0.000 2.079 198 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 198 L C 2.571 179.429 176.870 -0.020 0.000 1.081 198 L CA 1.697 56.526 54.840 -0.018 0.000 0.752 198 L CB -0.644 41.376 42.059 -0.065 0.000 0.896 198 L HN 0.485 nan 8.230 nan 0.000 0.433 199 E N -0.734 119.425 120.200 -0.069 0.000 2.085 199 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 199 E C 2.136 178.654 176.600 -0.136 0.000 0.994 199 E CA 1.539 57.854 56.400 -0.142 0.000 0.801 199 E CB -0.193 29.358 29.700 -0.249 0.000 0.743 199 E HN 0.455 nan 8.360 nan 0.000 0.453 200 Y N 0.494 120.785 120.300 -0.016 0.000 2.200 200 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 200 Y C 2.410 178.311 175.900 0.001 0.000 1.137 200 Y CA 1.089 59.183 58.100 -0.009 0.000 1.163 200 Y CB -0.563 37.889 38.460 -0.013 0.000 0.988 200 Y HN 0.043 nan 8.280 nan 0.000 0.518 201 A N 0.030 122.946 122.820 0.160 0.000 1.933 201 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 201 A C 2.050 179.687 177.584 0.088 0.000 1.175 201 A CA 1.796 53.898 52.037 0.108 0.000 0.628 201 A CB -0.603 18.446 19.000 0.081 0.000 0.814 201 A HN 0.519 nan 8.150 nan 0.000 0.444 202 E N -0.312 119.923 120.200 0.059 0.000 2.051 202 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 202 E C 2.318 178.948 176.600 0.050 0.000 0.991 202 E CA 1.255 57.684 56.400 0.048 0.000 0.799 202 E CB -0.187 29.521 29.700 0.014 0.000 0.748 202 E HN 0.563 nan 8.360 nan 0.000 0.449 203 R N 0.465 120.988 120.500 0.039 0.000 2.083 203 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 203 R C 2.433 178.767 176.300 0.057 0.000 1.137 203 R CA 1.347 57.472 56.100 0.042 0.000 0.951 203 R CB -0.542 29.783 30.300 0.042 0.000 0.851 203 R HN 0.213 nan 8.270 nan 0.000 0.434 204 I N 0.943 121.558 120.570 0.075 0.000 2.226 204 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 204 I C 2.587 178.738 176.117 0.057 0.000 1.100 204 I CA 1.323 62.662 61.300 0.064 0.000 1.374 204 I CB -0.385 37.660 38.000 0.074 0.000 1.057 204 I HN 0.211 nan 8.210 nan 0.000 0.413 205 A N 0.244 123.110 122.820 0.077 0.000 2.070 205 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 205 A C 2.297 179.924 177.584 0.070 0.000 1.159 205 A CA 1.372 53.461 52.037 0.085 0.000 0.656 205 A CB -0.476 18.614 19.000 0.150 0.000 0.800 205 A HN 0.277 nan 8.150 nan 0.000 0.453 206 R N -0.220 120.317 120.500 0.062 0.000 2.119 206 R HA 0.223 4.563 4.340 -0.000 0.000 0.222 206 R C 1.260 177.576 176.300 0.027 0.000 1.088 206 R CA 0.718 56.848 56.100 0.051 0.000 0.984 206 R CB -0.381 29.943 30.300 0.040 0.000 0.884 206 R HN 0.492 nan 8.270 nan 0.000 0.447 207 A N 0.417 123.249 122.820 0.019 0.000 2.409 207 A HA 0.485 4.804 4.320 -0.000 0.000 0.246 207 A C -0.201 177.377 177.584 -0.010 0.000 1.099 207 A CA 0.135 52.175 52.037 0.006 0.000 0.789 207 A CB 0.051 19.055 19.000 0.006 0.000 1.053 207 A HN 0.368 nan 8.150 nan 0.000 0.503 208 A N 1.482 124.293 122.820 -0.015 0.000 2.279 208 A HA 0.569 4.889 4.320 -0.000 0.000 0.306 208 A C -1.498 176.066 177.584 -0.032 0.000 1.300 208 A CA -1.399 50.623 52.037 -0.024 0.000 0.925 208 A CB -0.119 18.871 19.000 -0.017 0.000 1.152 208 A HN 0.536 nan 8.150 nan 0.000 0.544 209 P HA -0.199 nan 4.420 nan 0.000 0.216 209 P C 1.325 178.600 177.300 -0.042 0.000 1.154 209 P CA 0.951 64.019 63.100 -0.054 0.000 0.865 209 P CB 0.178 31.829 31.700 -0.081 0.000 0.789 210 L N -1.336 119.865 121.223 -0.037 0.000 2.156 210 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 210 L C 2.322 179.176 176.870 -0.028 0.000 1.095 210 L CA 1.546 56.368 54.840 -0.030 0.000 0.770 210 L CB -1.896 40.148 42.059 -0.025 0.000 0.914 210 L HN -0.108 nan 8.230 nan 0.000 0.439 211 A N -0.913 121.891 122.820 -0.026 0.000 1.841 211 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 211 A C 2.359 179.924 177.584 -0.032 0.000 1.195 211 A CA 1.804 53.825 52.037 -0.025 0.000 0.611 211 A CB -1.017 17.971 19.000 -0.020 0.000 0.835 211 A HN 0.150 nan 8.150 nan 0.000 0.443 212 V N 0.325 120.220 119.914 -0.032 0.000 2.313 212 V HA -0.359 3.761 4.120 -0.000 0.000 0.253 212 V C 2.715 178.778 176.094 -0.051 0.000 1.070 212 V CA 2.539 64.817 62.300 -0.037 0.000 1.057 212 V CB -0.876 30.933 31.823 -0.022 0.000 0.653 212 V HN 0.518 nan 8.190 nan 0.000 0.450 213 R N -0.523 119.952 120.500 -0.042 0.000 2.073 213 R HA -0.040 4.299 4.340 -0.000 0.000 0.229 213 R C 2.471 178.742 176.300 -0.048 0.000 1.120 213 R CA 1.299 57.374 56.100 -0.041 0.000 0.967 213 R CB -0.553 29.730 30.300 -0.029 0.000 0.862 213 R HN 0.547 nan 8.270 nan 0.000 0.436 214 A N 1.432 124.228 122.820 -0.040 0.000 1.908 214 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 214 A C 2.380 179.929 177.584 -0.059 0.000 1.181 214 A CA 1.819 53.834 52.037 -0.037 0.000 0.627 214 A CB -0.660 18.323 19.000 -0.027 0.000 0.818 214 A HN 0.400 nan 8.150 nan 0.000 0.445 215 A N -0.379 122.398 122.820 -0.071 0.000 1.883 215 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 215 A C 2.224 179.708 177.584 -0.165 0.000 1.186 215 A CA 1.536 53.517 52.037 -0.093 0.000 0.624 215 A CB -0.659 18.295 19.000 -0.077 0.000 0.822 215 A HN 0.476 nan 8.150 nan 0.000 0.444 216 L N -1.014 120.074 121.223 -0.226 0.000 2.012 216 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 216 L C 3.010 179.570 176.870 -0.517 0.000 1.073 216 L CA 1.541 56.093 54.840 -0.481 0.000 0.748 216 L CB -0.470 41.323 42.059 -0.444 0.000 0.891 216 L HN 0.426 nan 8.230 nan 0.000 0.431 217 Q N -0.718 118.972 119.800 -0.184 0.000 2.061 217 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 217 Q C 2.404 178.401 176.000 -0.005 0.000 0.984 217 Q CA 1.942 57.745 55.803 0.000 0.000 0.846 217 Q CB -0.522 28.239 28.738 0.038 0.000 0.902 217 Q HN 0.362 nan 8.270 nan 0.000 0.421 218 S N -0.033 115.636 115.700 -0.053 0.000 2.353 218 S HA -0.183 4.286 4.470 -0.000 0.000 0.222 218 S C 1.863 176.445 174.600 -0.030 0.000 1.035 218 S CA 1.464 59.647 58.200 -0.029 0.000 1.025 218 S CB -0.179 62.997 63.200 -0.041 0.000 0.902 218 S HN 0.494 nan 8.310 nan 0.000 0.440 219 A N 0.381 123.138 122.820 -0.106 0.000 1.930 219 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 219 A C 1.843 179.439 177.584 0.021 0.000 1.175 219 A CA 1.290 53.274 52.037 -0.089 0.000 0.627 219 A CB -0.850 18.043 19.000 -0.178 0.000 0.815 219 A HN 0.553 nan 8.150 nan 0.000 0.443 220 F N 0.178 120.135 119.950 0.012 0.000 2.171 220 F HA -0.140 4.386 4.527 -0.000 0.000 0.300 220 F C 2.595 178.405 175.800 0.017 0.000 1.090 220 F CA 1.356 59.365 58.000 0.015 0.000 1.293 220 F CB -0.841 38.168 39.000 0.014 0.000 1.013 220 F HN 0.337 nan 8.300 nan 0.000 0.486 221 Q N -0.628 119.289 119.800 0.195 0.000 2.311 221 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 221 Q C 2.524 178.574 176.000 0.083 0.000 0.954 221 Q CA 0.797 56.669 55.803 0.115 0.000 0.885 221 Q CB -0.443 28.344 28.738 0.082 0.000 0.963 221 Q HN 0.476 nan 8.270 nan 0.000 0.471 222 G N 1.909 110.755 108.800 0.076 0.000 2.418 222 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 222 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 222 G C 0.942 175.883 174.900 0.069 0.000 1.158 222 G CA 0.541 45.675 45.100 0.058 0.000 0.771 222 G HN 0.321 nan 8.290 nan 0.000 0.545 223 R N 0.519 121.078 120.500 0.097 0.000 3.863 223 R HA 0.512 4.852 4.340 -0.000 0.000 0.304 223 R C -0.714 175.641 176.300 0.091 0.000 1.485 223 R CA -0.025 56.133 56.100 0.097 0.000 1.355 223 R CB -0.228 30.141 30.300 0.115 0.000 1.457 223 R HN 0.385 nan 8.270 nan 0.000 0.669 224 D N 0.000 120.445 120.400 0.074 0.000 6.856 224 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 224 D CA 0.000 54.035 54.000 0.058 0.000 0.868 224 D CB 0.000 40.834 40.800 0.056 0.000 0.688 224 D HN 0.000 nan 8.370 nan 0.000 0.683