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 1p7g_1_G DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.588 174.600 -0.020 0.000 1.055 12 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 12 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 13 V N 4.279 124.180 119.914 -0.021 0.000 2.540 13 V HA 0.879 4.998 4.120 -0.001 0.000 0.302 13 V C 0.150 176.238 176.094 -0.009 0.000 1.035 13 V CA -0.150 62.139 62.300 -0.018 0.000 0.873 13 V CB 1.738 33.544 31.823 -0.029 0.000 0.992 13 V HN 1.066 nan 8.190 nan 0.000 0.428 14 T N 0.142 114.694 114.554 -0.004 0.000 2.883 14 T HA 0.823 5.173 4.350 -0.001 0.000 0.301 14 T C -0.561 174.141 174.700 0.003 0.000 1.158 14 T CA -0.633 61.465 62.100 -0.003 0.000 1.007 14 T CB 2.196 71.058 68.868 -0.010 0.000 1.186 14 T HN 0.803 nan 8.240 nan 0.000 0.499 15 T N -0.402 114.152 114.554 -0.001 0.000 2.916 15 T HA 0.622 4.972 4.350 -0.001 0.000 0.298 15 T C -0.913 173.761 174.700 -0.043 0.000 1.031 15 T CA -1.173 60.927 62.100 0.000 0.000 0.993 15 T CB 1.572 70.458 68.868 0.031 0.000 1.045 15 T HN 0.624 nan 8.240 nan 0.000 0.454 16 K N 2.778 123.127 120.400 -0.084 0.000 2.322 16 K HA 0.384 4.704 4.320 -0.001 0.000 0.283 16 K C 0.174 176.595 176.600 -0.299 0.000 1.042 16 K CA -0.685 55.499 56.287 -0.172 0.000 0.958 16 K CB 0.782 33.164 32.500 -0.196 0.000 0.984 16 K HN 0.475 nan 8.250 nan 0.000 0.473 17 R N 1.907 122.251 120.500 -0.259 0.000 2.532 17 R HA 0.322 4.662 4.340 -0.001 0.000 0.272 17 R C -0.150 175.911 176.300 -0.399 0.000 1.032 17 R CA -0.636 55.314 56.100 -0.250 0.000 1.089 17 R CB 0.249 30.495 30.300 -0.091 0.000 1.098 17 R HN 0.433 nan 8.270 nan 0.000 0.526 18 Y N -0.535 119.770 120.300 0.009 0.000 2.419 18 Y HA 0.379 4.928 4.550 -0.001 0.000 0.328 18 Y C 0.940 176.799 175.900 -0.069 0.000 1.162 18 Y CA -0.280 57.826 58.100 0.010 0.000 1.174 18 Y CB 1.731 40.166 38.460 -0.043 0.000 1.228 18 Y HN 0.559 nan 8.280 nan 0.000 0.473 19 T N -0.271 114.353 114.554 0.117 0.000 2.906 19 T HA 0.514 4.864 4.350 -0.001 0.000 0.295 19 T C -1.265 173.456 174.700 0.035 0.000 1.061 19 T CA -0.988 61.126 62.100 0.023 0.000 1.000 19 T CB 1.470 70.358 68.868 0.033 0.000 1.103 19 T HN 0.486 nan 8.240 nan 0.000 0.486 20 L N 3.912 125.096 121.223 -0.065 0.000 2.361 20 L HA 0.462 4.802 4.340 -0.001 0.000 0.278 20 L C -2.026 174.875 176.870 0.051 0.000 1.113 20 L CA -1.270 53.503 54.840 -0.112 0.000 0.849 20 L CB 0.173 42.080 42.059 -0.254 0.000 1.155 20 L HN 0.555 nan 8.230 nan 0.000 0.452 21 P HA 0.424 nan 4.420 nan 0.000 0.281 21 P C -2.814 174.614 177.300 0.214 0.000 1.249 21 P CA -1.665 61.562 63.100 0.211 0.000 0.810 21 P CB 0.548 32.422 31.700 0.289 0.000 1.008 22 P HA 0.263 nan 4.420 nan 0.000 0.276 22 P C -0.229 176.947 177.300 -0.206 0.000 1.252 22 P CA -0.282 62.818 63.100 0.001 0.000 0.802 22 P CB 0.489 32.165 31.700 -0.040 0.000 1.035 23 L N 3.057 124.014 121.223 -0.444 0.000 2.395 23 L HA 0.232 4.572 4.340 -0.001 0.000 0.269 23 L C -1.359 175.149 176.870 -0.603 0.000 1.133 23 L CA -1.548 52.872 54.840 -0.701 0.000 0.812 23 L CB 0.502 42.081 42.059 -0.799 0.000 1.125 23 L HN 0.308 nan 8.230 nan 0.000 0.452 24 P HA 0.023 nan 4.420 nan 0.000 0.252 24 P C -1.386 175.614 177.300 -0.499 0.000 1.265 24 P CA 0.616 63.366 63.100 -0.584 0.000 0.775 24 P CB -0.043 31.363 31.700 -0.491 0.000 1.128 25 Y N -4.268 115.960 120.300 -0.119 0.000 2.779 25 Y HA 0.675 5.224 4.550 -0.001 0.000 0.340 25 Y C -0.557 175.241 175.900 -0.170 0.000 1.252 25 Y CA -2.961 55.075 58.100 -0.107 0.000 1.072 25 Y CB -0.124 38.301 38.460 -0.058 0.000 1.343 25 Y HN -0.202 nan 8.280 nan 0.000 0.450 26 A N 0.129 123.024 122.820 0.125 0.000 2.346 26 A HA 0.379 4.698 4.320 -0.001 0.000 0.252 26 A C 0.033 177.660 177.584 0.071 0.000 1.089 26 A CA -0.221 51.801 52.037 -0.025 0.000 0.797 26 A CB -0.269 18.730 19.000 -0.001 0.000 1.047 26 A HN 0.775 nan 8.150 nan 0.000 0.494 27 Y N 0.386 120.734 120.300 0.080 0.000 2.274 27 Y HA -0.198 4.352 4.550 -0.001 0.000 0.290 27 Y C 2.133 178.073 175.900 0.067 0.000 1.145 27 Y CA 2.082 60.227 58.100 0.075 0.000 1.203 27 Y CB -0.504 37.995 38.460 0.066 0.000 0.984 27 Y HN 0.886 nan 8.280 nan 0.000 0.533 28 N N -0.651 118.169 118.700 0.200 0.000 2.268 28 N HA 0.226 4.966 4.740 -0.001 0.000 0.204 28 N C 1.548 177.096 175.510 0.062 0.000 1.124 28 N CA 0.513 53.637 53.050 0.122 0.000 0.838 28 N CB 0.080 38.625 38.487 0.097 0.000 0.994 28 N HN 0.123 nan 8.380 nan 0.000 0.489 29 A N 0.558 123.395 122.820 0.028 0.000 2.067 29 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 29 A C 1.654 179.184 177.584 -0.090 0.000 1.158 29 A CA 0.754 52.761 52.037 -0.049 0.000 0.661 29 A CB -0.130 18.810 19.000 -0.100 0.000 0.801 29 A HN 0.257 nan 8.150 nan 0.000 0.452 30 L N 0.106 121.291 121.223 -0.064 0.000 2.640 30 L HA 0.207 4.547 4.340 -0.001 0.000 0.230 30 L C 0.543 177.514 176.870 0.167 0.000 1.123 30 L CA 0.032 54.887 54.840 0.024 0.000 0.900 30 L CB -0.333 41.723 42.059 -0.005 0.000 1.146 30 L HN 0.328 nan 8.230 nan 0.000 0.484 31 E N 1.751 122.001 120.200 0.083 0.000 2.422 31 E HA 0.023 4.372 4.350 -0.001 0.000 0.260 31 E C -1.390 175.124 176.600 -0.144 0.000 1.108 31 E CA -1.077 55.332 56.400 0.014 0.000 0.943 31 E CB 0.449 30.153 29.700 0.007 0.000 0.961 31 E HN 0.013 nan 8.360 nan 0.000 0.443 32 P HA -0.058 nan 4.420 nan 0.000 0.255 32 P C 0.315 177.519 177.300 -0.160 0.000 1.248 32 P CA 0.639 63.590 63.100 -0.248 0.000 0.807 32 P CB 0.134 31.670 31.700 -0.273 0.000 1.150 33 Y N 1.159 121.556 120.300 0.162 0.000 2.165 33 Y HA -0.024 4.526 4.550 -0.001 0.000 0.286 33 Y C 1.645 177.781 175.900 0.393 0.000 1.155 33 Y CA 0.933 59.188 58.100 0.259 0.000 1.164 33 Y CB -0.582 37.980 38.460 0.169 0.000 0.978 33 Y HN -0.106 nan 8.280 nan 0.000 0.513 34 I N -0.118 120.716 120.570 0.439 0.000 2.548 34 I HA 0.185 4.354 4.170 -0.001 0.000 0.287 34 I C -0.366 175.926 176.117 0.291 0.000 1.103 34 I CA -1.045 60.526 61.300 0.451 0.000 1.049 34 I CB 1.772 40.070 38.000 0.496 0.000 1.232 34 I HN -0.121 nan 8.210 nan 0.000 0.429 35 S N 4.211 120.060 115.700 0.249 0.000 2.568 35 S HA 0.299 4.769 4.470 -0.001 0.000 0.282 35 S C 1.258 175.959 174.600 0.169 0.000 1.338 35 S CA 0.079 58.376 58.200 0.162 0.000 1.045 35 S CB 1.657 64.929 63.200 0.119 0.000 0.873 35 S HN 0.768 nan 8.310 nan 0.000 0.516 36 A N 1.455 124.354 122.820 0.133 0.000 2.067 36 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 36 A C 2.102 179.727 177.584 0.068 0.000 1.158 36 A CA 1.424 53.545 52.037 0.140 0.000 0.661 36 A CB -0.955 18.134 19.000 0.149 0.000 0.801 36 A HN 1.038 nan 8.150 nan 0.000 0.452 37 E N 0.035 120.277 120.200 0.070 0.000 2.031 37 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 37 E C 0.690 177.328 176.600 0.063 0.000 0.994 37 E CA 0.614 57.041 56.400 0.045 0.000 0.800 37 E CB -0.205 29.529 29.700 0.058 0.000 0.752 37 E HN 0.646 nan 8.360 nan 0.000 0.447 41 L N 0.949 122.149 121.223 -0.039 0.000 2.046 41 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 41 L C 2.272 179.305 176.870 0.271 0.000 1.077 41 L CA 1.985 56.868 54.840 0.073 0.000 0.747 41 L CB -0.437 41.688 42.059 0.110 0.000 0.896 41 L HN 0.440 nan 8.230 nan 0.000 0.432 42 H N -1.736 117.501 119.070 0.280 0.000 2.387 42 H HA -0.213 4.342 4.556 -0.001 0.000 0.299 42 H C 2.333 178.008 175.328 0.579 0.000 1.090 42 H CA 1.592 57.899 56.048 0.432 0.000 1.332 42 H CB 0.296 30.383 29.762 0.542 0.000 1.386 42 H HN 0.398 nan 8.280 nan 0.000 0.516 43 H N -0.058 119.247 119.070 0.392 0.000 2.306 43 H HA -0.041 4.514 4.556 -0.001 0.000 0.307 43 H C 2.117 177.542 175.328 0.162 0.000 1.061 43 H CA 0.835 57.047 56.048 0.274 0.000 1.359 43 H CB 0.405 30.113 29.762 -0.089 0.000 1.407 43 H HN 0.436 nan 8.280 nan 0.000 0.517 44 Q N 0.019 119.799 119.800 -0.034 0.000 2.119 44 Q HA -0.104 4.236 4.340 -0.001 0.000 0.201 44 Q C 2.049 177.958 176.000 -0.151 0.000 0.972 44 Q CA 0.991 56.696 55.803 -0.163 0.000 0.847 44 Q CB 0.351 29.030 28.738 -0.099 0.000 0.903 44 Q HN 0.324 nan 8.270 nan 0.000 0.433 45 K N -0.458 119.863 120.400 -0.132 0.000 2.159 45 K HA 0.047 4.367 4.320 -0.001 0.000 0.210 45 K C 1.975 178.362 176.600 -0.354 0.000 1.026 45 K CA 0.766 56.895 56.287 -0.264 0.000 0.959 45 K CB -0.700 31.580 32.500 -0.367 0.000 0.890 45 K HN 0.262 nan 8.250 nan 0.000 0.459 46 H N 0.481 119.434 119.070 -0.196 0.000 2.253 46 H HA -0.140 4.415 4.556 -0.001 0.000 0.296 46 H C 2.285 177.241 175.328 -0.619 0.000 1.074 46 H CA 1.900 57.690 56.048 -0.430 0.000 1.263 46 H CB -0.535 28.964 29.762 -0.438 0.000 1.363 46 H HN 0.463 nan 8.280 nan 0.000 0.489 47 H N 0.426 119.400 119.070 -0.161 0.000 2.321 47 H HA -0.179 4.376 4.556 -0.001 0.000 0.300 47 H C 2.567 177.795 175.328 -0.166 0.000 1.087 47 H CA 1.299 57.276 56.048 -0.118 0.000 1.319 47 H CB 0.362 30.340 29.762 0.361 0.000 1.379 47 H HN 0.173 nan 8.280 nan 0.000 0.501 48 Q N 0.723 120.450 119.800 -0.121 0.000 2.112 48 Q HA -0.106 4.233 4.340 -0.001 0.000 0.206 48 Q C 2.481 178.364 176.000 -0.196 0.000 0.987 48 Q CA 1.980 57.656 55.803 -0.212 0.000 0.858 48 Q CB -0.932 27.677 28.738 -0.214 0.000 0.905 48 Q HN 0.569 nan 8.270 nan 0.000 0.420 49 G N -1.270 107.369 108.800 -0.268 0.000 2.432 49 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 49 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 49 G C 0.818 175.657 174.900 -0.102 0.000 1.135 49 G CA 1.010 45.971 45.100 -0.232 0.000 0.767 49 G HN 0.420 nan 8.290 nan 0.000 0.550 50 Y N 0.416 120.786 120.300 0.117 0.000 2.263 50 Y HA 0.039 4.588 4.550 -0.001 0.000 0.292 50 Y C 2.928 178.833 175.900 0.009 0.000 1.130 50 Y CA -0.116 58.099 58.100 0.192 0.000 1.179 50 Y CB -0.928 37.526 38.460 -0.010 0.000 0.998 50 Y HN 0.036 nan 8.280 nan 0.000 0.532 51 V N 0.681 120.600 119.914 0.007 0.000 2.295 51 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 51 V C 2.035 178.060 176.094 -0.115 0.000 1.049 51 V CA 2.058 64.225 62.300 -0.223 0.000 1.024 51 V CB -0.648 30.974 31.823 -0.334 0.000 0.648 51 V HN 0.392 nan 8.190 nan 0.000 0.447 52 N N 1.087 119.717 118.700 -0.117 0.000 2.043 52 N HA -0.146 4.594 4.740 -0.001 0.000 0.193 52 N C 1.892 177.295 175.510 -0.178 0.000 1.037 52 N CA 1.881 54.857 53.050 -0.123 0.000 0.851 52 N CB -0.994 37.420 38.487 -0.122 0.000 1.027 52 N HN 0.506 nan 8.380 nan 0.000 0.422 53 G N 0.132 108.705 108.800 -0.379 0.000 2.422 53 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.218 53 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.218 53 G C 1.618 176.306 174.900 -0.354 0.000 1.140 53 G CA 1.072 45.699 45.100 -0.787 0.000 0.775 53 G HN 0.472 nan 8.290 nan 0.000 0.545 54 A N 1.436 124.191 122.820 -0.108 0.000 1.877 54 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 54 A C 2.278 179.924 177.584 0.102 0.000 1.186 54 A CA 1.777 53.848 52.037 0.057 0.000 0.620 54 A CB -0.409 18.573 19.000 -0.029 0.000 0.822 54 A HN 0.336 nan 8.150 nan 0.000 0.443 55 N N 0.434 119.186 118.700 0.086 0.000 2.244 55 N HA -0.066 4.673 4.740 -0.001 0.000 0.183 55 N C 1.835 177.375 175.510 0.051 0.000 1.016 55 N CA 1.381 54.491 53.050 0.100 0.000 0.866 55 N CB -0.531 37.992 38.487 0.060 0.000 0.980 55 N HN 0.474 nan 8.380 nan 0.000 0.430 56 A N 1.020 123.841 122.820 0.003 0.000 1.933 56 A HA 0.034 4.354 4.320 -0.001 0.000 0.218 56 A C 2.365 179.972 177.584 0.038 0.000 1.175 56 A CA 1.783 53.822 52.037 0.002 0.000 0.628 56 A CB -0.657 18.321 19.000 -0.036 0.000 0.814 56 A HN 0.307 nan 8.150 nan 0.000 0.444 57 A N -0.254 122.601 122.820 0.059 0.000 1.898 57 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 57 A C 2.145 179.789 177.584 0.099 0.000 1.181 57 A CA 1.389 53.480 52.037 0.091 0.000 0.620 57 A CB -0.579 18.498 19.000 0.129 0.000 0.819 57 A HN 0.458 nan 8.150 nan 0.000 0.442 58 L N -0.667 120.625 121.223 0.115 0.000 2.083 58 L HA -0.203 4.137 4.340 -0.001 0.000 0.209 58 L C 2.666 179.590 176.870 0.091 0.000 1.083 58 L CA 1.703 56.614 54.840 0.119 0.000 0.752 58 L CB -0.428 41.716 42.059 0.141 0.000 0.899 58 L HN 0.544 nan 8.230 nan 0.000 0.433 59 E N 1.083 121.326 120.200 0.072 0.000 2.031 59 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 59 E C 2.037 178.681 176.600 0.072 0.000 0.994 59 E CA 1.667 58.102 56.400 0.058 0.000 0.800 59 E CB -0.042 29.682 29.700 0.040 0.000 0.752 59 E HN 0.251 nan 8.360 nan 0.000 0.447 60 K N -0.015 120.429 120.400 0.072 0.000 2.074 60 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 60 K C 2.293 178.968 176.600 0.125 0.000 1.048 60 K CA 1.575 57.911 56.287 0.081 0.000 0.926 60 K CB -0.305 32.230 32.500 0.060 0.000 0.713 60 K HN 0.206 nan 8.250 nan 0.000 0.444 61 L N 0.658 121.960 121.223 0.131 0.000 2.201 61 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 61 L C 2.547 179.548 176.870 0.218 0.000 1.105 61 L CA 1.050 56.008 54.840 0.198 0.000 0.775 61 L CB -0.225 41.931 42.059 0.161 0.000 0.913 61 L HN 0.295 nan 8.230 nan 0.000 0.440 62 E N 0.471 120.752 120.200 0.134 0.000 2.076 62 E HA -0.179 4.170 4.350 -0.001 0.000 0.190 62 E C 1.937 178.583 176.600 0.077 0.000 0.979 62 E CA 0.701 57.152 56.400 0.085 0.000 0.807 62 E CB 0.214 29.948 29.700 0.056 0.000 0.761 62 E HN 0.302 nan 8.360 nan 0.000 0.454 63 K N -0.251 120.207 120.400 0.097 0.000 2.515 63 K HA -0.118 4.201 4.320 -0.001 0.000 0.196 63 K C 1.604 178.285 176.600 0.135 0.000 1.038 63 K CA 0.556 56.896 56.287 0.088 0.000 0.967 63 K CB -0.020 32.528 32.500 0.081 0.000 0.780 63 K HN 0.183 nan 8.250 nan 0.000 0.483 64 F N 1.005 120.966 119.950 0.019 0.000 2.274 64 F HA 0.060 4.586 4.527 -0.001 0.000 0.288 64 F C 1.601 177.411 175.800 0.017 0.000 1.069 64 F CA 0.621 58.632 58.000 0.019 0.000 1.343 64 F CB 0.010 39.024 39.000 0.023 0.000 1.089 64 F HN -0.269 nan 8.300 nan 0.000 0.517 65 R N 0.598 120.907 120.500 -0.318 0.000 2.328 65 R HA -0.004 4.335 4.340 -0.001 0.000 0.207 65 R C 0.971 177.129 176.300 -0.236 0.000 1.056 65 R CA 0.872 56.732 56.100 -0.401 0.000 1.016 65 R CB -0.266 29.947 30.300 -0.146 0.000 0.872 65 R HN 0.300 nan 8.270 nan 0.000 0.471 66 K N -0.344 119.969 120.400 -0.145 0.000 2.455 66 K HA 0.144 4.464 4.320 -0.001 0.000 0.206 66 K C 0.552 177.109 176.600 -0.073 0.000 1.027 66 K CA 0.286 56.523 56.287 -0.084 0.000 1.113 66 K CB 1.345 33.824 32.500 -0.035 0.000 0.850 66 K HN 0.214 nan 8.250 nan 0.000 0.503 67 G N 2.309 111.040 108.800 -0.115 0.000 2.309 67 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.286 67 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.286 67 G C 0.615 175.512 174.900 -0.004 0.000 1.002 67 G CA 1.006 46.069 45.100 -0.062 0.000 0.786 67 G HN 0.521 nan 8.290 nan 0.000 0.511 68 E N -0.468 119.739 120.200 0.011 0.000 2.216 68 E HA 0.365 4.714 4.350 -0.001 0.000 0.192 68 E C 1.399 178.026 176.600 0.046 0.000 0.988 68 E CA 0.929 57.344 56.400 0.025 0.000 0.834 68 E CB 0.117 29.832 29.700 0.025 0.000 0.772 68 E HN 0.935 nan 8.360 nan 0.000 0.479 69 A N 0.105 122.972 122.820 0.078 0.000 2.493 69 A HA 0.361 4.680 4.320 -0.001 0.000 0.300 69 A C -1.246 176.426 177.584 0.148 0.000 1.152 69 A CA -0.858 51.233 52.037 0.090 0.000 0.643 69 A CB 1.137 20.181 19.000 0.073 0.000 1.316 69 A HN -0.133 nan 8.150 nan 0.000 0.469 70 Q N -0.303 119.563 119.800 0.111 0.000 2.249 70 Q HA 0.650 4.989 4.340 -0.001 0.000 0.226 70 Q C -0.984 175.051 176.000 0.058 0.000 0.983 70 Q CA -0.164 55.703 55.803 0.107 0.000 0.930 70 Q CB 1.897 30.667 28.738 0.054 0.000 1.193 70 Q HN 0.684 nan 8.270 nan 0.000 0.508 71 I N 0.542 121.078 120.570 -0.056 0.000 2.692 71 I HA 0.098 4.267 4.170 -0.001 0.000 0.293 71 I C -1.184 174.823 176.117 -0.184 0.000 1.200 71 I CA -0.501 60.707 61.300 -0.153 0.000 1.036 71 I CB 2.150 39.950 38.000 -0.334 0.000 1.258 71 I HN 0.441 nan 8.210 nan 0.000 0.421 72 D N 7.343 127.678 120.400 -0.110 0.000 2.470 72 D HA 0.043 4.682 4.640 -0.001 0.000 0.226 72 D C 1.144 177.379 176.300 -0.109 0.000 1.196 72 D CA -0.040 53.908 54.000 -0.087 0.000 0.979 72 D CB 0.596 41.370 40.800 -0.043 0.000 1.059 72 D HN 0.566 nan 8.370 nan 0.000 0.515 73 I N 4.196 124.667 120.570 -0.165 0.000 2.113 73 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 73 I C 2.288 178.362 176.117 -0.072 0.000 1.057 73 I CA 1.732 62.937 61.300 -0.159 0.000 1.314 73 I CB -0.113 37.785 38.000 -0.169 0.000 1.022 73 I HN 0.356 nan 8.210 nan 0.000 0.408 74 R N 0.041 120.512 120.500 -0.049 0.000 2.092 74 R HA -0.119 4.221 4.340 -0.001 0.000 0.231 74 R C 2.207 178.504 176.300 -0.006 0.000 1.119 74 R CA 1.436 57.524 56.100 -0.019 0.000 0.970 74 R CB -0.386 29.904 30.300 -0.016 0.000 0.864 74 R HN 0.501 nan 8.270 nan 0.000 0.440 75 A N 0.166 122.979 122.820 -0.011 0.000 1.854 75 A HA -0.065 4.255 4.320 -0.001 0.000 0.214 75 A C 2.235 179.833 177.584 0.024 0.000 1.192 75 A CA 1.415 53.455 52.037 0.005 0.000 0.611 75 A CB -0.571 18.428 19.000 -0.001 0.000 0.832 75 A HN 0.202 nan 8.150 nan 0.000 0.442 76 V N 0.423 120.344 119.914 0.012 0.000 2.343 76 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 76 V C 2.546 178.676 176.094 0.060 0.000 1.051 76 V CA 1.955 64.276 62.300 0.035 0.000 1.036 76 V CB -0.794 31.032 31.823 0.006 0.000 0.654 76 V HN 0.550 nan 8.190 nan 0.000 0.451 77 L N -0.827 120.421 121.223 0.041 0.000 2.141 77 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 77 L C 2.744 179.662 176.870 0.081 0.000 1.094 77 L CA 1.356 56.231 54.840 0.059 0.000 0.763 77 L CB -0.589 41.493 42.059 0.038 0.000 0.908 77 L HN 0.235 nan 8.230 nan 0.000 0.437 78 R N 0.064 120.607 120.500 0.071 0.000 2.081 78 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 78 R C 1.903 178.285 176.300 0.138 0.000 1.131 78 R CA 1.487 57.638 56.100 0.084 0.000 0.960 78 R CB -0.198 30.131 30.300 0.049 0.000 0.856 78 R HN 0.396 nan 8.270 nan 0.000 0.436 79 D N 0.696 121.185 120.400 0.149 0.000 2.084 79 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 79 D C 1.903 178.410 176.300 0.344 0.000 0.985 79 D CA 0.809 54.959 54.000 0.251 0.000 0.826 79 D CB -0.325 40.612 40.800 0.228 0.000 0.978 79 D HN 0.054 nan 8.370 nan 0.000 0.456 80 L N 1.045 122.408 121.223 0.234 0.000 2.013 80 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 80 L C 2.315 179.288 176.870 0.171 0.000 1.073 80 L CA 1.807 56.767 54.840 0.201 0.000 0.753 80 L CB -0.938 41.204 42.059 0.138 0.000 0.890 80 L HN -0.084 nan 8.230 nan 0.000 0.432 81 S N -1.394 114.398 115.700 0.153 0.000 2.370 81 S HA -0.266 4.204 4.470 -0.001 0.000 0.226 81 S C 1.992 176.676 174.600 0.140 0.000 1.033 81 S CA 1.616 59.888 58.200 0.121 0.000 1.011 81 S CB -0.713 62.559 63.200 0.120 0.000 0.852 81 S HN 0.580 nan 8.310 nan 0.000 0.457 82 F N 1.424 121.406 119.950 0.053 0.000 2.060 82 F HA -0.004 4.523 4.527 -0.001 0.000 0.295 82 F C 2.119 177.921 175.800 0.002 0.000 1.120 82 F CA 2.257 60.273 58.000 0.026 0.000 1.205 82 F CB -0.847 38.120 39.000 -0.055 0.000 0.986 82 F HN 0.325 nan 8.300 nan 0.000 0.470 83 H N -0.583 118.551 119.070 0.107 0.000 2.357 83 H HA -0.117 4.439 4.556 -0.001 0.000 0.301 83 H C 1.948 177.190 175.328 -0.143 0.000 1.082 83 H CA 1.664 57.702 56.048 -0.017 0.000 1.342 83 H CB -0.374 29.517 29.762 0.215 0.000 1.389 83 H HN 0.321 nan 8.280 nan 0.000 0.511 84 L N 0.909 122.128 121.223 -0.008 0.000 2.046 84 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 84 L C 1.421 178.172 176.870 -0.199 0.000 1.077 84 L CA 1.810 56.554 54.840 -0.160 0.000 0.747 84 L CB -0.653 41.308 42.059 -0.163 0.000 0.896 84 L HN 0.166 nan 8.230 nan 0.000 0.432 85 N N -0.665 117.910 118.700 -0.209 0.000 2.188 85 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 85 N C 1.780 177.021 175.510 -0.449 0.000 1.018 85 N CA 1.116 54.007 53.050 -0.264 0.000 0.858 85 N CB -0.440 37.980 38.487 -0.112 0.000 0.989 85 N HN 0.525 nan 8.380 nan 0.000 0.426 86 G N -0.356 107.998 108.800 -0.744 0.000 2.422 86 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 86 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 86 G C 1.372 175.947 174.900 -0.543 0.000 1.146 86 G CA 1.041 45.279 45.100 -1.436 0.000 0.769 86 G HN 0.381 nan 8.290 nan 0.000 0.547 87 H N 0.757 119.630 119.070 -0.328 0.000 2.363 87 H HA 0.132 4.687 4.556 -0.001 0.000 0.301 87 H C 2.472 177.752 175.328 -0.081 0.000 1.074 87 H CA 1.203 57.228 56.048 -0.039 0.000 1.354 87 H CB -0.242 29.520 29.762 0.000 0.000 1.397 87 H HN 0.335 nan 8.280 nan 0.000 0.516 88 I N -0.141 120.249 120.570 -0.299 0.000 2.163 88 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 88 I C 2.333 178.234 176.117 -0.361 0.000 1.081 88 I CA 1.106 62.197 61.300 -0.348 0.000 1.353 88 I CB -0.321 37.493 38.000 -0.309 0.000 1.054 88 I HN 0.203 nan 8.210 nan 0.000 0.407 89 L N -0.190 120.738 121.223 -0.490 0.000 2.042 89 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 89 L C 2.640 179.123 176.870 -0.645 0.000 1.076 89 L CA 1.560 55.941 54.840 -0.764 0.000 0.749 89 L CB -0.957 40.239 42.059 -1.438 0.000 0.893 89 L HN 0.297 nan 8.230 nan 0.000 0.432 90 H N -1.152 117.567 119.070 -0.584 0.000 2.389 90 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 90 H C 2.537 177.546 175.328 -0.532 0.000 1.081 90 H CA 1.328 56.985 56.048 -0.651 0.000 1.345 90 H CB -0.085 29.064 29.762 -1.021 0.000 1.393 90 H HN 0.162 nan 8.280 nan 0.000 0.520 91 S N -0.269 115.353 115.700 -0.130 0.000 2.419 91 S HA -0.084 4.386 4.470 -0.001 0.000 0.233 91 S C 2.038 176.652 174.600 0.025 0.000 1.016 91 S CA 1.034 59.288 58.200 0.090 0.000 0.974 91 S CB -0.072 63.112 63.200 -0.027 0.000 0.786 91 S HN 0.331 nan 8.310 nan 0.000 0.492 92 I N -0.345 120.178 120.570 -0.080 0.000 2.585 92 I HA -0.009 4.160 4.170 -0.001 0.000 0.254 92 I C 1.966 178.097 176.117 0.023 0.000 1.129 92 I CA 0.490 61.770 61.300 -0.034 0.000 1.455 92 I CB -0.216 37.738 38.000 -0.076 0.000 1.111 92 I HN 0.196 nan 8.210 nan 0.000 0.433 93 F N 1.405 121.219 119.950 -0.227 0.000 2.120 93 F HA -0.247 4.279 4.527 -0.001 0.000 0.300 93 F C 1.994 177.777 175.800 -0.027 0.000 1.095 93 F CA 1.587 59.483 58.000 -0.173 0.000 1.249 93 F CB -0.506 38.268 39.000 -0.376 0.000 0.995 93 F HN 0.037 nan 8.300 nan 0.000 0.480 94 W N 1.380 122.726 121.300 0.076 0.000 2.354 94 W HA -0.125 4.534 4.660 -0.001 0.000 0.315 94 W C -0.158 176.330 176.519 -0.053 0.000 1.206 94 W CA 0.826 58.151 57.345 -0.034 0.000 1.290 94 W CB -2.211 27.228 29.460 -0.035 0.000 1.152 94 W HN 0.017 nan 8.180 nan 0.000 0.489 95 P HA -0.095 nan 4.420 nan 0.000 0.229 95 P C -0.208 177.110 177.300 0.031 0.000 1.160 95 P CA 1.085 64.227 63.100 0.068 0.000 0.777 95 P CB -0.233 31.494 31.700 0.044 0.000 0.814 99 P HA 0.211 nan 4.420 nan 0.000 0.264 99 P C -2.447 174.824 177.300 -0.048 0.000 1.179 99 P CA 0.046 63.077 63.100 -0.115 0.000 0.763 99 P CB -0.289 31.378 31.700 -0.055 0.000 0.806 100 P HA -0.093 nan 4.420 nan 0.000 0.259 100 P C 1.046 178.365 177.300 0.031 0.000 1.155 100 P CA 2.037 65.171 63.100 0.057 0.000 0.759 100 P CB -0.082 31.764 31.700 0.244 0.000 0.753 101 G N 3.293 112.098 108.800 0.008 0.000 3.700 101 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.211 101 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.211 101 G C 1.302 176.202 174.900 0.001 0.000 1.777 101 G CA 0.313 45.421 45.100 0.013 0.000 1.460 101 G HN 0.588 nan 8.290 nan 0.000 0.615 102 K N 1.836 122.235 120.400 -0.001 0.000 2.103 102 K HA 0.152 4.471 4.320 -0.001 0.000 0.207 102 K C 1.437 178.028 176.600 -0.015 0.000 1.048 102 K CA 1.785 58.072 56.287 -0.000 0.000 0.930 102 K CB -0.620 31.884 32.500 0.006 0.000 0.716 102 K HN 0.773 nan 8.250 nan 0.000 0.444 103 G N -0.547 108.221 108.800 -0.054 0.000 2.462 103 G HA2 0.513 4.472 3.960 -0.001 0.000 0.319 103 G HA3 0.513 4.472 3.960 -0.001 0.000 0.319 103 G C -0.385 174.452 174.900 -0.104 0.000 1.171 103 G CA -0.182 44.849 45.100 -0.114 0.000 0.920 103 G HN 0.570 nan 8.290 nan 0.000 0.499 104 G N -1.549 107.183 108.800 -0.115 0.000 2.661 104 G HA2 0.570 4.529 3.960 -0.001 0.000 0.685 104 G HA3 0.570 4.529 3.960 -0.001 0.000 0.685 104 G C 0.538 175.525 174.900 0.146 0.000 1.298 104 G CA 0.405 45.489 45.100 -0.026 0.000 0.855 104 G HN 2.882 nan 8.290 nan 0.000 0.560 105 G N -0.576 108.317 108.800 0.155 0.000 2.627 105 G HA2 0.228 4.188 3.960 -0.001 0.000 0.214 105 G HA3 0.228 4.188 3.960 -0.001 0.000 0.214 105 G C -0.052 174.799 174.900 -0.082 0.000 1.331 105 G CA 0.438 45.577 45.100 0.065 0.000 0.891 105 G HN 1.203 nan 8.290 nan 0.000 0.539 106 K N 1.403 121.561 120.400 -0.404 0.000 2.090 106 K HA 0.540 4.859 4.320 -0.001 0.000 0.250 106 K C -1.778 174.090 176.600 -1.220 0.000 1.004 106 K CA -1.058 54.603 56.287 -1.043 0.000 0.919 106 K CB 1.303 33.369 32.500 -0.723 0.000 1.045 106 K HN 0.468 nan 8.250 nan 0.000 0.471 107 P HA 0.193 nan 4.420 nan 0.000 0.277 107 P C -0.473 176.401 177.300 -0.709 0.000 1.271 107 P CA -0.334 61.861 63.100 -1.508 0.000 0.795 107 P CB 1.083 31.705 31.700 -1.796 0.000 1.101 108 G N -2.261 106.271 108.800 -0.446 0.000 3.085 108 G HA2 0.565 4.525 3.960 -0.001 0.000 0.264 108 G HA3 0.565 4.525 3.960 -0.001 0.000 0.264 108 G C 0.161 174.958 174.900 -0.172 0.000 1.206 108 G CA -0.116 44.831 45.100 -0.255 0.000 0.809 108 G HN 0.731 nan 8.290 nan 0.000 0.592 109 G N -0.189 108.547 108.800 -0.106 0.000 2.546 109 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.346 109 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.346 109 G C 1.001 175.864 174.900 -0.062 0.000 1.334 109 G CA 0.745 45.805 45.100 -0.067 0.000 0.925 109 G HN 0.684 nan 8.290 nan 0.000 0.537 110 K N -0.621 119.759 120.400 -0.034 0.000 2.515 110 K HA 0.053 4.372 4.320 -0.001 0.000 0.196 110 K C 2.321 178.918 176.600 -0.006 0.000 1.038 110 K CA 1.007 57.286 56.287 -0.013 0.000 0.967 110 K CB -0.278 32.222 32.500 0.000 0.000 0.780 110 K HN 0.425 nan 8.250 nan 0.000 0.483 111 I N 0.207 120.754 120.570 -0.039 0.000 2.429 111 I HA -0.060 4.109 4.170 -0.001 0.000 0.247 111 I C 1.808 177.826 176.117 -0.165 0.000 1.099 111 I CA 0.921 62.190 61.300 -0.051 0.000 1.422 111 I CB -0.261 37.738 38.000 -0.003 0.000 1.112 111 I HN 0.025 nan 8.210 nan 0.000 0.430 112 A N -0.180 122.488 122.820 -0.253 0.000 1.972 112 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 112 A C 1.862 179.351 177.584 -0.159 0.000 1.169 112 A CA 2.108 53.950 52.037 -0.325 0.000 0.635 112 A CB -0.896 17.889 19.000 -0.358 0.000 0.810 112 A HN 0.482 nan 8.150 nan 0.000 0.446 113 D N -0.417 119.929 120.400 -0.089 0.000 2.091 113 D HA -0.059 4.580 4.640 -0.001 0.000 0.199 113 D C 1.643 177.970 176.300 0.045 0.000 0.980 113 D CA 0.911 54.897 54.000 -0.025 0.000 0.831 113 D CB -0.204 40.587 40.800 -0.015 0.000 0.987 113 D HN 0.281 nan 8.370 nan 0.000 0.460 114 L N 0.322 121.605 121.223 0.100 0.000 2.217 114 L HA 0.016 4.356 4.340 -0.001 0.000 0.211 114 L C 2.064 179.147 176.870 0.356 0.000 1.107 114 L CA 0.824 55.824 54.840 0.267 0.000 0.783 114 L CB -0.223 42.038 42.059 0.336 0.000 0.919 114 L HN 0.119 nan 8.230 nan 0.000 0.442 115 I N -0.923 119.736 120.570 0.149 0.000 2.353 115 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 115 I C 2.118 178.384 176.117 0.248 0.000 1.119 115 I CA 0.693 62.056 61.300 0.106 0.000 1.417 115 I CB -0.238 37.561 38.000 -0.335 0.000 1.078 115 I HN 0.332 nan 8.210 nan 0.000 0.421 116 N N 1.050 119.825 118.700 0.124 0.000 2.244 116 N HA -0.188 4.552 4.740 -0.001 0.000 0.183 116 N C 1.685 177.273 175.510 0.131 0.000 1.016 116 N CA 1.086 54.204 53.050 0.113 0.000 0.866 116 N CB -0.000 38.506 38.487 0.033 0.000 0.980 116 N HN 0.371 nan 8.380 nan 0.000 0.430 117 K N 0.239 120.706 120.400 0.111 0.000 1.975 117 K HA -0.083 4.236 4.320 -0.001 0.000 0.217 117 K C 1.781 178.369 176.600 -0.020 0.000 1.037 117 K CA 1.219 57.483 56.287 -0.039 0.000 0.971 117 K CB -0.391 31.975 32.500 -0.224 0.000 0.749 117 K HN -0.067 nan 8.250 nan 0.000 0.444 118 F N 0.013 120.019 119.950 0.094 0.000 2.287 118 F HA -0.157 4.370 4.527 -0.001 0.000 0.301 118 F C 1.715 177.350 175.800 -0.274 0.000 1.069 118 F CA 1.062 59.009 58.000 -0.089 0.000 1.372 118 F CB -0.154 38.756 39.000 -0.150 0.000 1.056 118 F HN 0.123 nan 8.300 nan 0.000 0.523 119 F N -1.504 118.605 119.950 0.266 0.000 2.724 119 F HA 0.392 4.918 4.527 -0.001 0.000 0.306 119 F C 1.949 177.830 175.800 0.135 0.000 1.100 119 F CA 0.324 58.457 58.000 0.221 0.000 1.255 119 F CB -0.115 39.071 39.000 0.310 0.000 1.072 119 F HN -0.038 nan 8.300 nan 0.000 0.589 120 G N 1.037 109.983 108.800 0.244 0.000 2.184 120 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.264 120 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.264 120 G C 0.203 175.186 174.900 0.137 0.000 0.975 120 G CA 0.430 45.613 45.100 0.138 0.000 0.642 120 G HN 0.954 nan 8.290 nan 0.000 0.536 121 S N -2.927 112.891 115.700 0.196 0.000 2.719 121 S HA 0.394 4.863 4.470 -0.001 0.000 0.272 121 S C 0.056 174.776 174.600 0.200 0.000 0.964 121 S CA 0.329 58.620 58.200 0.151 0.000 0.944 121 S CB -0.017 63.243 63.200 0.100 0.000 1.199 121 S HN 1.341 nan 8.310 nan 0.000 0.461 122 F N 2.413 122.353 119.950 -0.017 0.000 2.206 122 F HA 0.109 4.636 4.527 -0.001 0.000 0.298 122 F C 2.380 178.175 175.800 -0.009 0.000 1.090 122 F CA 2.002 59.974 58.000 -0.047 0.000 1.323 122 F CB -0.462 38.448 39.000 -0.150 0.000 1.028 122 F HN 0.746 nan 8.300 nan 0.000 0.492 123 E N 0.570 120.675 120.200 -0.158 0.000 2.085 123 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 123 E C 2.038 178.524 176.600 -0.191 0.000 0.994 123 E CA 1.477 57.719 56.400 -0.263 0.000 0.801 123 E CB -0.723 28.913 29.700 -0.108 0.000 0.743 123 E HN 0.301 nan 8.360 nan 0.000 0.453 124 K N 1.244 121.633 120.400 -0.018 0.000 2.025 124 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 124 K C 1.996 178.669 176.600 0.121 0.000 1.049 124 K CA 1.019 57.352 56.287 0.077 0.000 0.933 124 K CB -0.815 31.793 32.500 0.181 0.000 0.714 124 K HN 0.152 nan 8.250 nan 0.000 0.438 125 F N 1.598 121.544 119.950 -0.007 0.000 2.095 125 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 125 F C 1.980 177.683 175.800 -0.163 0.000 1.104 125 F CA 2.150 60.041 58.000 -0.181 0.000 1.232 125 F CB -0.365 38.327 39.000 -0.512 0.000 0.987 125 F HN 0.075 nan 8.300 nan 0.000 0.475 126 K N 0.255 120.309 120.400 -0.578 0.000 2.152 126 K HA -0.263 4.056 4.320 -0.001 0.000 0.206 126 K C 2.230 178.595 176.600 -0.393 0.000 1.048 126 K CA 1.760 57.525 56.287 -0.871 0.000 0.933 126 K CB -0.317 31.385 32.500 -1.331 0.000 0.721 126 K HN 0.596 nan 8.250 nan 0.000 0.447 127 E N 0.335 120.387 120.200 -0.246 0.000 2.076 127 E HA -0.192 4.157 4.350 -0.001 0.000 0.190 127 E C 1.805 178.389 176.600 -0.027 0.000 0.979 127 E CA 0.848 57.188 56.400 -0.100 0.000 0.807 127 E CB 0.092 29.753 29.700 -0.065 0.000 0.761 127 E HN 0.350 nan 8.360 nan 0.000 0.454 128 E N -0.640 119.563 120.200 0.007 0.000 2.152 128 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 128 E C 1.698 178.320 176.600 0.036 0.000 0.983 128 E CA 0.599 57.042 56.400 0.072 0.000 0.818 128 E CB -0.071 29.773 29.700 0.241 0.000 0.758 128 E HN 0.291 nan 8.360 nan 0.000 0.467 129 F N 0.345 120.174 119.950 -0.201 0.000 2.234 129 F HA -0.047 4.480 4.527 -0.001 0.000 0.296 129 F C 2.333 178.130 175.800 -0.005 0.000 1.089 129 F CA 1.080 58.994 58.000 -0.142 0.000 1.343 129 F CB 0.010 38.832 39.000 -0.297 0.000 1.040 129 F HN -0.056 nan 8.300 nan 0.000 0.498 130 S N -0.110 115.728 115.700 0.230 0.000 2.368 130 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 130 S C 1.890 176.485 174.600 -0.009 0.000 1.029 130 S CA 0.986 59.291 58.200 0.176 0.000 0.988 130 S CB -0.280 63.034 63.200 0.190 0.000 0.838 130 S HN 0.390 nan 8.310 nan 0.000 0.462 131 Q N 0.864 120.647 119.800 -0.028 0.000 2.123 131 Q HA 0.113 4.452 4.340 -0.001 0.000 0.199 131 Q C 2.440 178.380 176.000 -0.099 0.000 0.966 131 Q CA 1.242 57.012 55.803 -0.054 0.000 0.845 131 Q CB -0.629 28.090 28.738 -0.032 0.000 0.907 131 Q HN 0.558 nan 8.270 nan 0.000 0.439 132 A N 0.827 123.562 122.820 -0.142 0.000 1.933 132 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 132 A C 2.271 179.707 177.584 -0.246 0.000 1.175 132 A CA 1.791 53.712 52.037 -0.193 0.000 0.628 132 A CB -0.533 18.317 19.000 -0.250 0.000 0.814 132 A HN 0.350 nan 8.150 nan 0.000 0.444 133 A N 0.053 122.685 122.820 -0.314 0.000 1.854 133 A HA -0.108 4.211 4.320 -0.001 0.000 0.214 133 A C 2.061 179.518 177.584 -0.212 0.000 1.192 133 A CA 1.634 53.484 52.037 -0.312 0.000 0.611 133 A CB -0.449 18.328 19.000 -0.371 0.000 0.832 133 A HN 0.500 nan 8.150 nan 0.000 0.442 134 K N 0.072 120.373 120.400 -0.165 0.000 2.280 134 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 134 K C 0.498 177.030 176.600 -0.113 0.000 1.047 134 K CA 1.124 57.332 56.287 -0.133 0.000 0.942 134 K CB -0.109 32.334 32.500 -0.096 0.000 0.739 134 K HN 0.380 nan 8.250 nan 0.000 0.457 135 N N 0.654 119.286 118.700 -0.114 0.000 2.235 135 N HA 0.026 4.766 4.740 -0.001 0.000 0.209 135 N C -0.475 174.970 175.510 -0.109 0.000 1.122 135 N CA 0.082 53.074 53.050 -0.097 0.000 0.845 135 N CB 0.662 39.100 38.487 -0.081 0.000 1.004 135 N HN -0.118 nan 8.380 nan 0.000 0.499 136 V N 1.751 121.585 119.914 -0.133 0.000 2.529 136 V HA -0.032 4.087 4.120 -0.001 0.000 0.292 136 V C 0.835 176.846 176.094 -0.139 0.000 1.028 136 V CA -0.252 61.963 62.300 -0.143 0.000 1.074 136 V CB 0.771 32.490 31.823 -0.173 0.000 0.958 136 V HN 0.207 nan 8.190 nan 0.000 0.481 137 E N 4.679 124.800 120.200 -0.131 0.000 2.129 137 E HA 0.476 4.826 4.350 -0.001 0.000 0.283 137 E C 0.739 177.238 176.600 -0.169 0.000 1.080 137 E CA 0.717 57.041 56.400 -0.127 0.000 0.867 137 E CB 0.196 29.833 29.700 -0.104 0.000 1.056 137 E HN 0.958 nan 8.360 nan 0.000 0.404 138 G N 2.417 111.109 108.800 -0.179 0.000 2.488 138 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.237 138 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.237 138 G C -0.197 174.492 174.900 -0.352 0.000 1.209 138 G CA -0.303 44.648 45.100 -0.248 0.000 0.929 138 G HN 1.140 nan 8.290 nan 0.000 0.578 139 V N -1.075 118.494 119.914 -0.575 0.000 2.713 139 V HA 1.019 5.138 4.120 -0.001 0.000 0.307 139 V C 0.907 176.497 176.094 -0.841 0.000 1.052 139 V CA 0.861 62.614 62.300 -0.911 0.000 0.967 139 V CB 0.872 31.669 31.823 -1.711 0.000 1.019 139 V HN 2.835 nan 8.190 nan 0.000 0.459 140 G N 1.692 110.072 108.800 -0.701 0.000 2.399 140 G HA2 0.432 4.391 3.960 -0.001 0.000 0.256 140 G HA3 0.432 4.391 3.960 -0.001 0.000 0.256 140 G C -2.346 172.439 174.900 -0.192 0.000 1.236 140 G CA -0.464 44.505 45.100 -0.219 0.000 0.914 140 G HN 0.876 nan 8.290 nan 0.000 0.482 141 W N -0.411 120.823 121.300 -0.110 0.000 3.062 141 W HA 0.787 5.447 4.660 -0.001 0.000 0.336 141 W C -0.073 176.306 176.519 -0.234 0.000 1.224 141 W CA -0.302 56.952 57.345 -0.152 0.000 1.159 141 W CB 2.185 31.579 29.460 -0.110 0.000 1.454 141 W HN 0.993 nan 8.180 nan 0.000 0.569 142 A N 2.659 125.438 122.820 -0.068 0.000 2.318 142 A HA 0.900 5.219 4.320 -0.001 0.000 0.317 142 A C -0.957 176.546 177.584 -0.136 0.000 1.159 142 A CA -0.731 51.094 52.037 -0.353 0.000 0.799 142 A CB 0.402 18.857 19.000 -0.909 0.000 1.194 142 A HN 0.712 nan 8.150 nan 0.000 0.479 143 I N -0.026 120.553 120.570 0.016 0.000 2.828 143 I HA 0.791 4.960 4.170 -0.001 0.000 0.302 143 I C -1.334 175.034 176.117 0.418 0.000 1.101 143 I CA -1.249 60.215 61.300 0.274 0.000 1.031 143 I CB 2.063 40.163 38.000 0.168 0.000 1.231 143 I HN 0.459 nan 8.210 nan 0.000 0.427 144 L N 6.740 128.277 121.223 0.523 0.000 2.294 144 L HA 0.689 5.029 4.340 -0.001 0.000 0.283 144 L C -0.415 176.643 176.870 0.313 0.000 1.015 144 L CA -0.391 54.743 54.840 0.491 0.000 0.831 144 L CB 1.253 43.636 42.059 0.539 0.000 1.217 144 L HN 0.640 nan 8.230 nan 0.000 0.420 145 V N 2.796 122.861 119.914 0.252 0.000 2.994 145 V HA 0.574 4.694 4.120 -0.001 0.000 0.318 145 V C -1.174 175.031 176.094 0.185 0.000 1.085 145 V CA -0.872 61.542 62.300 0.191 0.000 0.998 145 V CB 1.621 33.526 31.823 0.137 0.000 1.063 145 V HN 0.702 nan 8.190 nan 0.000 0.447 146 Y N 1.232 121.565 120.300 0.055 0.000 2.356 146 Y HA 0.516 5.066 4.550 -0.001 0.000 0.334 146 Y C 0.226 176.134 175.900 0.013 0.000 0.958 146 Y CA -0.523 57.590 58.100 0.023 0.000 1.196 146 Y CB 1.175 39.652 38.460 0.028 0.000 1.137 146 Y HN 0.891 nan 8.280 nan 0.000 0.485 147 E N 8.674 128.658 120.200 -0.360 0.000 2.129 147 E HA 0.170 4.519 4.350 -0.001 0.000 0.283 147 E C -2.137 174.306 176.600 -0.262 0.000 1.080 147 E CA -2.147 54.119 56.400 -0.224 0.000 0.867 147 E CB 1.464 31.042 29.700 -0.203 0.000 1.056 147 E HN 0.529 nan 8.360 nan 0.000 0.404 148 P HA -0.202 nan 4.420 nan 0.000 0.208 148 P C 1.522 178.830 177.300 0.014 0.000 1.189 148 P CA 0.492 63.626 63.100 0.056 0.000 0.931 148 P CB 0.065 31.812 31.700 0.079 0.000 0.783 149 L N -0.234 120.991 121.223 0.004 0.000 2.056 149 L HA -0.252 4.088 4.340 -0.001 0.000 0.237 149 L C 1.766 178.637 176.870 0.000 0.000 1.106 149 L CA 2.166 57.009 54.840 0.005 0.000 0.829 149 L CB -1.306 40.752 42.059 -0.002 0.000 0.924 149 L HN 0.037 nan 8.230 nan 0.000 0.447 150 E N -0.435 119.748 120.200 -0.028 0.000 2.476 150 E HA 0.068 4.418 4.350 -0.001 0.000 0.196 150 E C -0.240 176.343 176.600 -0.029 0.000 1.029 150 E CA 0.093 56.485 56.400 -0.012 0.000 0.896 150 E CB 0.087 29.783 29.700 -0.007 0.000 1.012 150 E HN 0.534 nan 8.360 nan 0.000 0.475 151 E N 1.559 121.695 120.200 -0.107 0.000 2.291 151 E HA -0.237 4.112 4.350 -0.001 0.000 0.181 151 E C -0.107 176.278 176.600 -0.359 0.000 1.480 151 E CA 0.473 56.742 56.400 -0.219 0.000 0.674 151 E CB -1.278 28.491 29.700 0.115 0.000 1.108 151 E HN 0.401 nan 8.360 nan 0.000 0.357 152 Q N -0.194 119.212 119.800 -0.657 0.000 2.544 152 Q HA 0.680 5.019 4.340 -0.001 0.000 0.291 152 Q C -0.701 174.769 176.000 -0.884 0.000 1.068 152 Q CA -1.158 54.172 55.803 -0.787 0.000 0.785 152 Q CB 1.413 29.829 28.738 -0.537 0.000 1.481 152 Q HN 0.207 nan 8.270 nan 0.000 0.430 153 L N 2.277 122.863 121.223 -1.062 0.000 2.261 153 L HA 0.433 4.772 4.340 -0.001 0.000 0.289 153 L C -0.771 176.008 176.870 -0.151 0.000 1.059 153 L CA -0.372 54.254 54.840 -0.358 0.000 0.816 153 L CB 0.451 42.489 42.059 -0.034 0.000 1.191 153 L HN 0.463 nan 8.230 nan 0.000 0.431 154 L N 4.747 125.973 121.223 0.005 0.000 2.342 154 L HA 0.588 4.928 4.340 -0.001 0.000 0.271 154 L C -0.352 176.669 176.870 0.251 0.000 1.008 154 L CA -0.669 54.229 54.840 0.096 0.000 0.818 154 L CB 2.730 44.791 42.059 0.004 0.000 1.296 154 L HN 0.470 nan 8.230 nan 0.000 0.427 155 I N 3.323 124.072 120.570 0.297 0.000 2.412 155 I HA 0.478 4.647 4.170 -0.001 0.000 0.296 155 I C -0.601 175.597 176.117 0.134 0.000 0.987 155 I CA -0.459 61.019 61.300 0.296 0.000 1.180 155 I CB 1.740 39.958 38.000 0.364 0.000 1.340 155 I HN 0.345 nan 8.210 nan 0.000 0.455 156 L N 5.410 126.681 121.223 0.080 0.000 2.371 156 L HA 0.472 4.811 4.340 -0.001 0.000 0.262 156 L C -0.669 176.172 176.870 -0.049 0.000 1.006 156 L CA -0.810 54.037 54.840 0.011 0.000 0.818 156 L CB 2.274 44.343 42.059 0.016 0.000 1.354 156 L HN 0.507 nan 8.230 nan 0.000 0.415 157 Q N 2.373 122.130 119.800 -0.070 0.000 2.278 157 Q HA 0.530 4.870 4.340 -0.001 0.000 0.257 157 Q C -1.125 174.813 176.000 -0.103 0.000 0.928 157 Q CA -0.614 55.132 55.803 -0.095 0.000 0.932 157 Q CB 2.268 30.949 28.738 -0.095 0.000 1.221 157 Q HN 0.304 nan 8.270 nan 0.000 0.434 158 I N 2.360 122.877 120.570 -0.087 0.000 2.433 158 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 158 I C -0.022 176.076 176.117 -0.031 0.000 1.001 158 I CA -0.473 60.756 61.300 -0.118 0.000 1.119 158 I CB 1.772 39.662 38.000 -0.184 0.000 1.289 158 I HN 0.566 nan 8.210 nan 0.000 0.438 159 E N 5.546 125.711 120.200 -0.058 0.000 2.179 159 E HA 0.414 4.764 4.350 -0.001 0.000 0.275 159 E C -0.262 176.331 176.600 -0.012 0.000 0.945 159 E CA -0.558 55.795 56.400 -0.079 0.000 0.792 159 E CB 1.915 31.551 29.700 -0.107 0.000 1.125 159 E HN 0.423 nan 8.360 nan 0.000 0.397 160 K N 0.452 120.805 120.400 -0.079 0.000 1.941 160 K HA -0.327 3.993 4.320 -0.001 0.000 0.187 160 K C 0.664 177.475 176.600 0.352 0.000 1.490 160 K CA 1.814 58.168 56.287 0.112 0.000 0.446 160 K CB -0.728 31.905 32.500 0.221 0.000 0.688 160 K HN 0.743 nan 8.250 nan 0.000 0.803 161 H N 0.053 119.362 119.070 0.399 0.000 3.058 161 H HA 0.115 4.670 4.556 -0.001 0.000 0.258 161 H C 0.805 176.168 175.328 0.060 0.000 1.015 161 H CA 0.367 56.498 56.048 0.138 0.000 1.210 161 H CB 0.236 29.836 29.762 -0.270 0.000 1.481 161 H HN 0.469 nan 8.280 nan 0.000 0.492 162 N N 0.928 119.743 118.700 0.193 0.000 2.291 162 N HA 0.105 4.844 4.740 -0.001 0.000 0.244 162 N C -0.380 175.191 175.510 0.103 0.000 1.216 162 N CA -0.028 53.139 53.050 0.195 0.000 0.879 162 N CB 0.449 39.049 38.487 0.189 0.000 1.167 162 N HN 0.208 nan 8.380 nan 0.000 0.515 166 A N 1.345 124.253 122.820 0.147 0.000 2.260 166 A HA 0.680 5.000 4.320 -0.001 0.000 0.308 166 A C 0.453 178.074 177.584 0.061 0.000 1.254 166 A CA 0.099 52.181 52.037 0.076 0.000 0.874 166 A CB 0.264 19.297 19.000 0.055 0.000 1.153 166 A HN 0.758 nan 8.150 nan 0.000 0.527 167 A N 3.015 125.861 122.820 0.044 0.000 2.565 167 A HA 0.369 4.689 4.320 -0.001 0.000 0.237 167 A C 0.842 178.440 177.584 0.024 0.000 1.053 167 A CA 0.832 52.886 52.037 0.029 0.000 0.755 167 A CB -0.214 18.802 19.000 0.026 0.000 0.980 167 A HN 1.108 nan 8.150 nan 0.000 0.506 168 D N -1.177 119.232 120.400 0.016 0.000 2.673 168 D HA -0.243 4.396 4.640 -0.001 0.000 0.186 168 D C 0.643 176.964 176.300 0.034 0.000 1.079 168 D CA 2.090 56.103 54.000 0.022 0.000 1.050 168 D CB -1.925 38.892 40.800 0.029 0.000 1.118 168 D HN 1.288 nan 8.370 nan 0.000 0.426 169 A N 0.548 123.390 122.820 0.037 0.000 2.498 169 A HA 0.266 4.586 4.320 -0.001 0.000 0.239 169 A C 0.591 178.212 177.584 0.061 0.000 1.068 169 A CA 0.352 52.423 52.037 0.058 0.000 0.766 169 A CB 0.440 19.474 19.000 0.056 0.000 1.003 169 A HN 0.022 nan 8.150 nan 0.000 0.497 170 Q N 1.429 121.292 119.800 0.106 0.000 2.314 170 Q HA 0.356 4.696 4.340 -0.001 0.000 0.259 170 Q C -0.586 175.475 176.000 0.102 0.000 0.951 170 Q CA -0.464 55.391 55.803 0.086 0.000 0.909 170 Q CB 1.483 30.278 28.738 0.095 0.000 1.236 170 Q HN 0.474 nan 8.270 nan 0.000 0.444 171 V N 5.087 125.033 119.914 0.054 0.000 2.521 171 V HA 0.017 4.136 4.120 -0.001 0.000 0.286 171 V C 1.473 177.617 176.094 0.083 0.000 1.034 171 V CA 0.413 62.756 62.300 0.071 0.000 1.045 171 V CB 0.133 31.960 31.823 0.006 0.000 0.974 171 V HN 0.720 nan 8.190 nan 0.000 0.480 172 L N 4.480 125.783 121.223 0.133 0.000 2.362 172 L HA 0.364 4.704 4.340 -0.001 0.000 0.204 172 L C 0.210 177.150 176.870 0.116 0.000 1.060 172 L CA 0.548 55.462 54.840 0.122 0.000 0.827 172 L CB 0.178 42.333 42.059 0.159 0.000 1.027 172 L HN 0.443 nan 8.230 nan 0.000 0.474 173 L N 0.188 121.518 121.223 0.179 0.000 2.408 173 L HA 0.804 5.144 4.340 -0.001 0.000 0.268 173 L C -1.143 175.929 176.870 0.338 0.000 0.986 173 L CA -0.501 54.456 54.840 0.194 0.000 0.820 173 L CB 1.808 43.943 42.059 0.126 0.000 1.303 173 L HN -0.037 nan 8.230 nan 0.000 0.411 174 A N 4.434 127.488 122.820 0.391 0.000 2.398 174 A HA 0.772 5.091 4.320 -0.001 0.000 0.301 174 A C -2.093 175.830 177.584 0.566 0.000 1.041 174 A CA -0.443 51.869 52.037 0.459 0.000 0.711 174 A CB 1.512 20.662 19.000 0.251 0.000 1.240 174 A HN 0.735 nan 8.150 nan 0.000 0.420 175 L N 2.068 123.477 121.223 0.310 0.000 2.343 175 L HA 0.546 4.886 4.340 -0.001 0.000 0.278 175 L C -0.901 175.748 176.870 -0.367 0.000 0.996 175 L CA -0.281 54.403 54.840 -0.260 0.000 0.831 175 L CB 1.618 43.099 42.059 -0.964 0.000 1.232 175 L HN 0.678 nan 8.230 nan 0.000 0.413 176 D N 3.659 123.504 120.400 -0.924 0.000 2.343 176 D HA 0.197 4.837 4.640 -0.001 0.000 0.255 176 D C 0.466 176.378 176.300 -0.648 0.000 1.187 176 D CA 0.033 53.058 54.000 -1.624 0.000 0.875 176 D CB 1.386 40.921 40.800 -2.108 0.000 1.136 176 D HN 0.436 nan 8.370 nan 0.000 0.469 177 V N 1.679 121.282 119.914 -0.518 0.000 3.006 177 V HA 0.366 4.486 4.120 -0.001 0.000 0.357 177 V C 0.138 176.168 176.094 -0.106 0.000 1.377 177 V CA -1.082 61.130 62.300 -0.147 0.000 1.198 177 V CB -1.140 30.590 31.823 -0.155 0.000 1.216 177 V HN 0.276 nan 8.190 nan 0.000 0.520 178 W N 1.442 122.425 121.300 -0.528 0.000 2.170 178 W HA 0.365 5.024 4.660 -0.001 0.000 0.336 178 W C 1.559 177.663 176.519 -0.690 0.000 1.283 178 W CA 0.021 56.985 57.345 -0.635 0.000 1.224 178 W CB 0.571 29.420 29.460 -1.019 0.000 1.132 178 W HN 0.257 nan 8.180 nan 0.000 0.571 179 E N 0.379 120.282 120.200 -0.495 0.000 2.209 179 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 179 E C 1.760 177.960 176.600 -0.667 0.000 0.993 179 E CA 1.515 57.439 56.400 -0.794 0.000 0.819 179 E CB -0.246 29.189 29.700 -0.442 0.000 0.745 179 E HN 0.660 nan 8.360 nan 0.000 0.477 180 H N -1.190 117.644 119.070 -0.394 0.000 2.563 180 H HA 0.251 4.806 4.556 -0.001 0.000 0.272 180 H C 1.555 176.558 175.328 -0.541 0.000 1.005 180 H CA 0.411 56.193 56.048 -0.444 0.000 1.171 180 H CB 0.143 29.491 29.762 -0.689 0.000 1.351 180 H HN 0.100 nan 8.280 nan 0.000 0.602 181 A N 0.680 123.291 122.820 -0.348 0.000 2.195 181 A HA 0.055 4.374 4.320 -0.001 0.000 0.210 181 A C 1.226 178.642 177.584 -0.280 0.000 1.165 181 A CA 0.368 52.234 52.037 -0.285 0.000 0.806 181 A CB -0.295 18.555 19.000 -0.248 0.000 0.847 181 A HN 0.720 nan 8.150 nan 0.000 0.482 182 Y N -7.359 112.722 120.300 -0.365 0.000 2.580 182 Y HA 0.291 4.840 4.550 -0.001 0.000 0.290 182 Y C 1.424 177.322 175.900 -0.005 0.000 0.981 182 Y CA -0.519 57.378 58.100 -0.339 0.000 1.120 182 Y CB -0.303 37.568 38.460 -0.982 0.000 1.415 182 Y HN -0.030 nan 8.280 nan 0.000 0.588 183 Y N 1.962 122.025 120.300 -0.395 0.000 2.151 183 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 183 Y C 2.126 178.035 175.900 0.016 0.000 1.166 183 Y CA 2.519 60.528 58.100 -0.151 0.000 1.163 183 Y CB -0.235 38.059 38.460 -0.277 0.000 0.974 183 Y HN 0.233 nan 8.280 nan 0.000 0.511 184 L N -0.401 120.931 121.223 0.181 0.000 2.127 184 L HA -0.284 4.056 4.340 -0.001 0.000 0.211 184 L C 2.483 179.401 176.870 0.081 0.000 1.089 184 L CA 1.909 56.832 54.840 0.139 0.000 0.757 184 L CB -0.392 41.735 42.059 0.114 0.000 0.899 184 L HN 0.364 nan 8.230 nan 0.000 0.434 185 Q N -1.347 118.510 119.800 0.095 0.000 2.388 185 Q HA -0.073 4.267 4.340 -0.001 0.000 0.204 185 Q C 1.698 177.621 176.000 -0.128 0.000 0.946 185 Q CA 0.597 56.392 55.803 -0.014 0.000 0.880 185 Q CB 0.200 28.944 28.738 0.009 0.000 0.997 185 Q HN 0.430 nan 8.270 nan 0.000 0.552 186 Y N 0.689 121.016 120.300 0.045 0.000 2.462 186 Y HA 0.240 4.789 4.550 -0.001 0.000 0.261 186 Y C 0.595 176.419 175.900 -0.126 0.000 1.146 186 Y CA 0.003 58.117 58.100 0.023 0.000 1.283 186 Y CB 0.478 39.005 38.460 0.112 0.000 1.090 186 Y HN 0.056 nan 8.280 nan 0.000 0.526 187 K N -0.015 120.252 120.400 -0.221 0.000 1.844 187 K HA -0.336 3.983 4.320 -0.001 0.000 0.160 187 K C 0.968 176.997 176.600 -0.952 0.000 1.448 187 K CA 1.496 57.242 56.287 -0.901 0.000 0.446 187 K CB -1.326 30.928 32.500 -0.410 0.000 0.635 187 K HN 0.425 nan 8.250 nan 0.000 0.848 188 N N 1.844 120.241 118.700 -0.504 0.000 2.550 188 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 188 N C 0.090 175.619 175.510 0.031 0.000 1.110 188 N CA 1.058 54.074 53.050 -0.057 0.000 0.912 188 N CB -0.081 38.441 38.487 0.058 0.000 0.968 188 N HN 0.342 nan 8.380 nan 0.000 0.448 189 D N 1.724 122.127 120.400 0.005 0.000 2.608 189 D HA 0.047 4.686 4.640 -0.001 0.000 0.224 189 D C 1.170 177.403 176.300 -0.111 0.000 1.123 189 D CA -0.217 53.787 54.000 0.008 0.000 1.030 189 D CB 0.109 40.956 40.800 0.078 0.000 1.093 189 D HN 0.229 nan 8.370 nan 0.000 0.497 190 R N 1.374 121.711 120.500 -0.271 0.000 2.096 190 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 190 R C 1.913 178.005 176.300 -0.346 0.000 1.127 190 R CA 1.550 57.256 56.100 -0.657 0.000 0.968 190 R CB -0.226 29.763 30.300 -0.518 0.000 0.861 190 R HN 0.391 nan 8.270 nan 0.000 0.440 191 G N -0.266 108.427 108.800 -0.179 0.000 2.476 191 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 191 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 191 G C 1.429 176.285 174.900 -0.074 0.000 1.164 191 G CA 1.064 46.102 45.100 -0.103 0.000 0.768 191 G HN 0.364 nan 8.290 nan 0.000 0.560 192 S N -0.350 115.333 115.700 -0.028 0.000 2.402 192 S HA -0.090 4.379 4.470 -0.001 0.000 0.229 192 S C 1.927 176.457 174.600 -0.117 0.000 1.021 192 S CA 1.113 59.349 58.200 0.061 0.000 0.974 192 S CB -0.381 62.971 63.200 0.253 0.000 0.800 192 S HN 0.566 nan 8.310 nan 0.000 0.484 193 Y N 2.815 122.730 120.300 -0.642 0.000 2.145 193 Y HA -0.160 4.389 4.550 -0.001 0.000 0.286 193 Y C 2.097 177.767 175.900 -0.383 0.000 1.145 193 Y CA 1.101 58.557 58.100 -1.073 0.000 1.148 193 Y CB -0.865 36.943 38.460 -1.087 0.000 0.981 193 Y HN 0.024 nan 8.280 nan 0.000 0.507 194 V N 1.032 120.594 119.914 -0.586 0.000 2.287 194 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 194 V C 2.175 178.238 176.094 -0.051 0.000 1.053 194 V CA 2.262 64.290 62.300 -0.454 0.000 1.027 194 V CB -0.796 30.888 31.823 -0.231 0.000 0.646 194 V HN 0.372 nan 8.190 nan 0.000 0.447 195 D N 0.191 120.628 120.400 0.060 0.000 2.092 195 D HA -0.166 4.473 4.640 -0.001 0.000 0.193 195 D C 2.041 178.512 176.300 0.285 0.000 0.994 195 D CA 1.449 55.596 54.000 0.246 0.000 0.828 195 D CB -0.505 40.389 40.800 0.157 0.000 0.963 195 D HN 0.330 nan 8.370 nan 0.000 0.450 196 N N -0.573 118.243 118.700 0.193 0.000 2.453 196 N HA -0.105 4.635 4.740 -0.001 0.000 0.183 196 N C 1.286 176.906 175.510 0.183 0.000 1.041 196 N CA 0.265 53.486 53.050 0.285 0.000 0.900 196 N CB -0.208 38.553 38.487 0.457 0.000 0.961 196 N HN 0.309 nan 8.380 nan 0.000 0.443 197 W N -0.200 120.990 121.300 -0.183 0.000 2.388 197 W HA -0.084 4.576 4.660 -0.001 0.000 0.294 197 W C 0.975 177.308 176.519 -0.310 0.000 1.212 197 W CA 0.824 57.972 57.345 -0.328 0.000 1.271 197 W CB -0.643 28.450 29.460 -0.612 0.000 1.126 197 W HN 0.099 nan 8.180 nan 0.000 0.535 198 W N 0.691 121.913 121.300 -0.131 0.000 2.480 198 W HA -0.121 4.538 4.660 -0.001 0.000 0.257 198 W C 1.796 178.103 176.519 -0.353 0.000 1.235 198 W CA 1.406 58.583 57.345 -0.280 0.000 1.218 198 W CB -0.955 28.525 29.460 0.033 0.000 1.131 198 W HN -0.018 nan 8.180 nan 0.000 0.606 199 N N -0.397 118.130 118.700 -0.287 0.000 2.457 199 N HA -0.076 4.664 4.740 -0.001 0.000 0.180 199 N C 1.382 176.526 175.510 -0.611 0.000 1.050 199 N CA 1.140 53.864 53.050 -0.543 0.000 0.906 199 N CB 0.043 37.797 38.487 -1.223 0.000 0.968 199 N HN 0.083 nan 8.380 nan 0.000 0.445 200 V N -2.831 116.712 119.914 -0.618 0.000 3.427 200 V HA 0.295 4.414 4.120 -0.001 0.000 0.305 200 V C 0.393 176.126 176.094 -0.601 0.000 1.412 200 V CA -0.409 61.590 62.300 -0.501 0.000 1.086 200 V CB -0.254 31.358 31.823 -0.351 0.000 0.964 200 V HN -0.206 nan 8.190 nan 0.000 0.439 201 V N 2.949 122.378 119.914 -0.809 0.000 2.540 201 V HA 0.034 4.153 4.120 -0.001 0.000 0.297 201 V C 0.813 176.489 176.094 -0.697 0.000 1.024 201 V CA 0.599 62.306 62.300 -0.987 0.000 1.105 201 V CB 0.341 31.391 31.823 -1.288 0.000 0.938 201 V HN 0.760 nan 8.190 nan 0.000 0.482 202 N N 3.872 122.237 118.700 -0.558 0.000 2.868 202 N HA 0.108 4.847 4.740 -0.001 0.000 0.252 202 N C 0.658 175.990 175.510 -0.297 0.000 1.130 202 N CA -0.492 52.377 53.050 -0.302 0.000 1.026 202 N CB 0.217 38.611 38.487 -0.154 0.000 1.335 202 N HN 0.760 nan 8.380 nan 0.000 0.516 203 W N 1.689 122.921 121.300 -0.112 0.000 2.364 203 W HA -0.137 4.522 4.660 -0.001 0.000 0.281 203 W C 1.635 178.108 176.519 -0.076 0.000 1.219 203 W CA 0.150 57.434 57.345 -0.103 0.000 1.220 203 W CB 0.208 29.588 29.460 -0.134 0.000 1.127 203 W HN 0.535 nan 8.180 nan 0.000 0.556 204 D N -0.176 120.298 120.400 0.123 0.000 2.178 204 D HA -0.196 4.444 4.640 -0.001 0.000 0.202 204 D C 1.379 177.703 176.300 0.041 0.000 0.974 204 D CA 1.826 55.868 54.000 0.070 0.000 0.841 204 D CB -0.460 40.364 40.800 0.040 0.000 0.953 204 D HN 0.298 nan 8.370 nan 0.000 0.478 205 D N 0.463 120.868 120.400 0.009 0.000 2.097 205 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 205 D C 2.150 178.456 176.300 0.009 0.000 0.984 205 D CA 0.769 54.767 54.000 -0.004 0.000 0.826 205 D CB 0.160 40.941 40.800 -0.031 0.000 0.973 205 D HN -0.118 nan 8.370 nan 0.000 0.460 206 V N 0.342 120.262 119.914 0.010 0.000 2.332 206 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 206 V C 2.403 178.550 176.094 0.087 0.000 1.055 206 V CA 2.095 64.430 62.300 0.058 0.000 1.038 206 V CB -0.744 31.150 31.823 0.119 0.000 0.651 206 V HN 0.266 nan 8.190 nan 0.000 0.450 207 E N 0.571 120.831 120.200 0.100 0.000 2.038 207 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 207 E C 2.362 178.975 176.600 0.022 0.000 1.000 207 E CA 1.592 58.028 56.400 0.060 0.000 0.803 207 E CB -0.275 29.456 29.700 0.053 0.000 0.750 207 E HN 0.467 nan 8.360 nan 0.000 0.448 208 R N -0.211 120.299 120.500 0.018 0.000 2.103 208 R HA -0.132 4.207 4.340 -0.001 0.000 0.242 208 R C 2.575 178.871 176.300 -0.007 0.000 1.142 208 R CA 1.831 57.932 56.100 0.002 0.000 0.960 208 R CB -0.287 30.015 30.300 0.004 0.000 0.858 208 R HN 0.171 nan 8.270 nan 0.000 0.439 209 R N 0.107 120.607 120.500 0.001 0.000 2.073 209 R HA -0.090 4.250 4.340 -0.001 0.000 0.229 209 R C 2.308 178.588 176.300 -0.034 0.000 1.120 209 R CA 0.906 57.003 56.100 -0.006 0.000 0.967 209 R CB -0.402 29.907 30.300 0.015 0.000 0.862 209 R HN 0.108 nan 8.270 nan 0.000 0.436 210 L N 1.236 122.443 121.223 -0.026 0.000 2.056 210 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 210 L C 2.135 178.915 176.870 -0.151 0.000 1.078 210 L CA 1.773 56.561 54.840 -0.088 0.000 0.749 210 L CB -0.414 41.636 42.059 -0.016 0.000 0.901 210 L HN 0.079 nan 8.230 nan 0.000 0.433 211 Q N 0.250 120.000 119.800 -0.082 0.000 2.077 211 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 211 Q C 2.235 178.176 176.000 -0.098 0.000 0.989 211 Q CA 1.995 57.751 55.803 -0.078 0.000 0.853 211 Q CB -0.346 28.367 28.738 -0.041 0.000 0.907 211 Q HN 0.606 nan 8.270 nan 0.000 0.418 212 K N 0.173 120.523 120.400 -0.084 0.000 2.057 212 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 212 K C 2.136 178.664 176.600 -0.120 0.000 1.050 212 K CA 1.066 57.308 56.287 -0.075 0.000 0.935 212 K CB -0.167 32.306 32.500 -0.046 0.000 0.715 212 K HN 0.136 nan 8.250 nan 0.000 0.439 213 A N 1.762 124.466 122.820 -0.193 0.000 1.877 213 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 213 A C 2.154 179.431 177.584 -0.512 0.000 1.186 213 A CA 1.245 53.084 52.037 -0.330 0.000 0.620 213 A CB -0.754 17.972 19.000 -0.457 0.000 0.822 213 A HN 0.164 nan 8.150 nan 0.000 0.443 214 L N -0.545 120.356 121.223 -0.536 0.000 2.129 214 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 214 L C 1.826 178.619 176.870 -0.129 0.000 1.087 214 L CA 1.547 56.171 54.840 -0.361 0.000 0.757 214 L CB -0.478 41.463 42.059 -0.197 0.000 0.896 214 L HN 0.481 nan 8.230 nan 0.000 0.434 215 N N 0.272 118.911 118.700 -0.101 0.000 2.346 215 N HA 0.091 4.831 4.740 -0.001 0.000 0.225 215 N C 0.842 176.343 175.510 -0.015 0.000 1.144 215 N CA 0.564 53.592 53.050 -0.036 0.000 0.837 215 N CB 0.098 38.567 38.487 -0.031 0.000 1.069 215 N HN 0.224 nan 8.380 nan 0.000 0.487 216 G N 0.695 109.490 108.800 -0.009 0.000 2.341 216 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.292 216 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.292 216 G C -0.405 174.506 174.900 0.019 0.000 1.021 216 G CA 0.481 45.601 45.100 0.034 0.000 0.905 216 G HN 0.549 nan 8.290 nan 0.000 0.508 217 Q N -1.214 118.582 119.800 -0.006 0.000 2.297 217 Q HA 0.682 5.021 4.340 -0.001 0.000 0.268 217 Q C 0.714 176.714 176.000 0.000 0.000 1.045 217 Q CA -1.182 54.620 55.803 -0.002 0.000 0.861 217 Q CB 1.806 30.536 28.738 -0.013 0.000 1.344 217 Q HN 0.363 nan 8.270 nan 0.000 0.452 218 I N 1.146 121.720 120.570 0.006 0.000 2.692 218 I HA 0.040 4.209 4.170 -0.001 0.000 0.284 218 I C 0.291 176.406 176.117 -0.003 0.000 1.159 218 I CA 0.227 61.531 61.300 0.007 0.000 1.423 218 I CB 0.639 38.642 38.000 0.006 0.000 1.380 218 I HN 0.720 nan 8.210 nan 0.000 0.580 219 A N 6.420 129.238 122.820 -0.003 0.000 3.041 219 A HA 0.334 4.653 4.320 -0.001 0.000 0.307 219 A C 0.497 178.076 177.584 -0.009 0.000 1.116 219 A CA -0.293 51.739 52.037 -0.009 0.000 1.001 219 A CB 0.093 19.086 19.000 -0.011 0.000 1.112 219 A HN 0.695 nan 8.150 nan 0.000 0.556 220 L N -0.734 120.483 121.223 -0.011 0.000 2.435 220 L HA 0.376 4.716 4.340 -0.001 0.000 0.195 220 L C 0.423 177.289 176.870 -0.006 0.000 1.072 220 L CA 1.288 56.118 54.840 -0.016 0.000 0.833 220 L CB 0.060 42.104 42.059 -0.025 0.000 1.081 220 L HN 0.114 nan 8.230 nan 0.000 0.485 221 K N 2.543 122.943 120.400 0.000 0.000 2.284 221 K HA 0.348 4.667 4.320 -0.001 0.000 0.287 221 K C -0.419 176.183 176.600 0.004 0.000 1.081 221 K CA -0.508 55.783 56.287 0.007 0.000 0.910 221 K CB 0.465 32.971 32.500 0.010 0.000 1.088 221 K HN 0.112 nan 8.250 nan 0.000 0.478 222 L N 0.000 121.227 121.223 0.006 0.000 2.949 222 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 222 L CA 0.000 54.842 54.840 0.004 0.000 0.813 222 L CB 0.000 42.061 42.059 0.003 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502