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 3ak1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVSFKRYELP PLPYNYNALE PYIIEEIMKL HHQKHHNTYV KGANAALEKI DATA SEQUENCE EKHLKGEIQI DVRAVMRDFS FNYAGHIMHT IFWPNMAPPG KGGGTPGGRV DATA SEQUENCE ADLIEKQFGG FEKFKALFSA AAKTVEGVGW GVLAFDPLTE ELRILQVEKH DATA SEQUENCE NVLMTAGLVP ILVIDVWEHA YYLQYKNDRG SYVENWWNVV NWDDVEKRLE DATA SEQUENCE QALNNAKPLY LLP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 3.534 123.456 119.914 0.012 0.000 2.581 2 V HA 0.680 4.806 4.120 0.009 0.000 0.303 2 V C -0.129 175.972 176.094 0.011 0.000 1.041 2 V CA -0.102 62.199 62.300 0.002 0.000 0.907 2 V CB 2.166 33.986 31.823 -0.005 0.000 0.994 2 V HN 0.933 nan 8.190 nan 0.000 0.442 3 S N 5.526 121.213 115.700 -0.022 0.000 2.560 3 S HA 0.265 4.740 4.470 0.009 0.000 0.284 3 S C -0.059 174.490 174.600 -0.084 0.000 1.327 3 S CA -0.401 57.767 58.200 -0.052 0.000 1.055 3 S CB -0.146 62.960 63.200 -0.158 0.000 0.868 3 S HN 0.783 nan 8.310 nan 0.000 0.506 4 F N 3.141 123.073 119.950 -0.030 0.000 2.595 4 F HA 0.352 4.885 4.527 0.011 0.000 0.359 4 F C 0.542 176.298 175.800 -0.073 0.000 1.147 4 F CA -0.670 57.300 58.000 -0.051 0.000 1.341 4 F CB 0.154 39.123 39.000 -0.053 0.000 1.104 4 F HN 0.387 nan 8.300 nan 0.000 0.603 5 K N 2.873 123.278 120.400 0.008 0.000 2.416 5 K HA 0.164 4.490 4.320 0.009 0.000 0.283 5 K C -0.090 176.458 176.600 -0.088 0.000 1.037 5 K CA -0.357 55.876 56.287 -0.090 0.000 0.995 5 K CB 0.505 32.977 32.500 -0.048 0.000 0.938 5 K HN 0.575 nan 8.250 nan 0.000 0.475 6 R N 2.146 122.552 120.500 -0.157 0.000 2.490 6 R HA 0.131 4.477 4.340 0.009 0.000 0.280 6 R C -0.658 175.583 176.300 -0.099 0.000 1.077 6 R CA -0.000 56.064 56.100 -0.059 0.000 1.065 6 R CB 0.196 30.461 30.300 -0.059 0.000 1.003 6 R HN 0.394 nan 8.270 nan 0.000 0.470 7 Y N 0.892 121.306 120.300 0.189 0.000 2.326 7 Y HA 0.196 4.751 4.550 0.008 0.000 0.333 7 Y C 0.571 176.450 175.900 -0.035 0.000 1.240 7 Y CA 0.237 58.381 58.100 0.074 0.000 1.365 7 Y CB 0.842 39.276 38.460 -0.043 0.000 1.289 7 Y HN 0.398 nan 8.280 nan 0.000 0.548 8 E N 1.757 122.025 120.200 0.113 0.000 2.317 8 E HA 0.317 4.673 4.350 0.009 0.000 0.270 8 E C -1.682 174.913 176.600 -0.009 0.000 0.885 8 E CA -1.299 55.118 56.400 0.028 0.000 0.760 8 E CB 2.515 32.249 29.700 0.057 0.000 1.227 8 E HN 0.372 nan 8.360 nan 0.000 0.434 9 L N 4.613 125.776 121.223 -0.100 0.000 2.456 9 L HA 0.242 4.587 4.340 0.009 0.000 0.277 9 L C -2.215 174.645 176.870 -0.016 0.000 1.124 9 L CA -1.105 53.627 54.840 -0.181 0.000 0.880 9 L CB 0.060 41.934 42.059 -0.308 0.000 1.192 9 L HN 0.329 nan 8.230 nan 0.000 0.463 10 P HA 0.336 nan 4.420 nan 0.000 0.278 10 P C -2.794 174.597 177.300 0.151 0.000 1.238 10 P CA -1.429 61.752 63.100 0.135 0.000 0.794 10 P CB 0.243 32.064 31.700 0.202 0.000 0.955 11 P HA 0.131 nan 4.420 nan 0.000 0.274 11 P C -0.187 176.873 177.300 -0.401 0.000 1.246 11 P CA -0.442 62.577 63.100 -0.136 0.000 0.795 11 P CB 0.508 32.126 31.700 -0.137 0.000 1.006 12 L N 2.974 123.689 121.223 -0.846 0.000 2.483 12 L HA 0.107 4.453 4.340 0.009 0.000 0.276 12 L C -1.267 175.151 176.870 -0.753 0.000 1.213 12 L CA -0.949 53.286 54.840 -1.007 0.000 0.843 12 L CB -0.790 40.473 42.059 -1.326 0.000 1.107 12 L HN 0.361 nan 8.230 nan 0.000 0.487 13 P HA 0.086 nan 4.420 nan 0.000 0.255 13 P C -1.558 175.532 177.300 -0.351 0.000 1.301 13 P CA 0.405 63.228 63.100 -0.461 0.000 0.817 13 P CB -0.087 31.456 31.700 -0.261 0.000 1.259 14 Y N -4.227 115.951 120.300 -0.204 0.000 2.725 14 Y HA 0.520 5.076 4.550 0.009 0.000 0.333 14 Y C -0.354 175.385 175.900 -0.268 0.000 1.242 14 Y CA -2.116 55.878 58.100 -0.176 0.000 1.059 14 Y CB -0.255 38.134 38.460 -0.117 0.000 1.306 14 Y HN -0.422 nan 8.280 nan 0.000 0.454 15 N N 0.084 118.812 118.700 0.046 0.000 2.453 15 N HA 0.092 4.838 4.740 0.009 0.000 0.253 15 N C 0.277 175.783 175.510 -0.006 0.000 1.252 15 N CA -0.143 52.877 53.050 -0.050 0.000 0.917 15 N CB 0.160 38.663 38.487 0.026 0.000 1.117 15 N HN 0.717 nan 8.380 nan 0.000 0.442 16 Y N 0.079 120.407 120.300 0.047 0.000 2.315 16 Y HA -0.155 4.401 4.550 0.009 0.000 0.288 16 Y C 1.788 177.744 175.900 0.093 0.000 1.154 16 Y CA 1.080 59.215 58.100 0.058 0.000 1.229 16 Y CB -0.230 38.242 38.460 0.021 0.000 0.980 16 Y HN 0.615 nan 8.280 nan 0.000 0.540 17 N N -0.182 118.639 118.700 0.201 0.000 2.270 17 N HA 0.108 4.854 4.740 0.009 0.000 0.198 17 N C 1.325 176.885 175.510 0.085 0.000 1.117 17 N CA 0.746 53.877 53.050 0.135 0.000 0.845 17 N CB -0.237 38.310 38.487 0.101 0.000 0.980 17 N HN 0.205 nan 8.380 nan 0.000 0.486 18 A N 0.619 123.480 122.820 0.068 0.000 2.066 18 A HA 0.128 4.454 4.320 0.009 0.000 0.218 18 A C 1.929 179.470 177.584 -0.071 0.000 1.157 18 A CA 0.476 52.505 52.037 -0.014 0.000 0.670 18 A CB -0.330 18.648 19.000 -0.037 0.000 0.804 18 A HN 0.315 nan 8.150 nan 0.000 0.453 19 L N -0.166 121.037 121.223 -0.034 0.000 2.628 19 L HA 0.157 4.502 4.340 0.009 0.000 0.229 19 L C 0.085 177.037 176.870 0.137 0.000 1.137 19 L CA -0.301 54.552 54.840 0.021 0.000 0.909 19 L CB -0.181 41.894 42.059 0.026 0.000 1.137 19 L HN 0.328 nan 8.230 nan 0.000 0.470 20 E N 2.206 122.452 120.200 0.076 0.000 2.398 20 E HA 0.019 4.375 4.350 0.009 0.000 0.263 20 E C -1.374 175.166 176.600 -0.100 0.000 1.046 20 E CA -1.247 55.164 56.400 0.020 0.000 0.908 20 E CB 0.743 30.453 29.700 0.017 0.000 0.963 20 E HN 0.003 nan 8.360 nan 0.000 0.431 21 P HA -0.057 nan 4.420 nan 0.000 0.249 21 P C 0.250 177.453 177.300 -0.161 0.000 1.229 21 P CA 0.777 63.726 63.100 -0.251 0.000 0.788 21 P CB 0.145 31.651 31.700 -0.323 0.000 1.072 22 Y N 0.675 121.073 120.300 0.162 0.000 2.220 22 Y HA 0.089 4.644 4.550 0.009 0.000 0.291 22 Y C 1.563 177.699 175.900 0.394 0.000 1.129 22 Y CA 0.497 58.756 58.100 0.265 0.000 1.161 22 Y CB -0.111 38.464 38.460 0.192 0.000 0.997 22 Y HN -0.183 nan 8.280 nan 0.000 0.522 23 I N 1.566 122.404 120.570 0.448 0.000 2.468 23 I HA 0.222 4.398 4.170 0.009 0.000 0.285 23 I C -0.406 175.889 176.117 0.298 0.000 1.039 23 I CA -1.086 60.486 61.300 0.452 0.000 1.074 23 I CB 1.593 39.907 38.000 0.524 0.000 1.228 23 I HN -0.004 nan 8.210 nan 0.000 0.436 24 I N 1.810 122.522 120.570 0.237 0.000 2.938 24 I HA 0.139 4.315 4.170 0.009 0.000 0.285 24 I C 1.234 177.465 176.117 0.190 0.000 1.182 24 I CA -0.075 61.320 61.300 0.159 0.000 1.388 24 I CB 0.829 38.887 38.000 0.096 0.000 1.390 24 I HN 0.801 nan 8.210 nan 0.000 0.600 25 E N 2.330 122.620 120.200 0.150 0.000 2.085 25 E HA -0.292 4.063 4.350 0.009 0.000 0.194 25 E C 1.853 178.540 176.600 0.145 0.000 0.994 25 E CA 1.994 58.493 56.400 0.165 0.000 0.801 25 E CB 0.006 29.779 29.700 0.121 0.000 0.743 25 E HN 0.882 nan 8.360 nan 0.000 0.453 26 E N 0.328 120.592 120.200 0.107 0.000 2.085 26 E HA -0.210 4.146 4.350 0.009 0.000 0.194 26 E C 2.184 178.865 176.600 0.135 0.000 0.994 26 E CA 1.407 57.856 56.400 0.082 0.000 0.801 26 E CB -0.126 29.614 29.700 0.066 0.000 0.743 26 E HN 0.366 nan 8.360 nan 0.000 0.453 27 I N 0.445 121.134 120.570 0.198 0.000 2.142 27 I HA -0.301 3.874 4.170 0.009 0.000 0.240 27 I C 2.512 178.868 176.117 0.398 0.000 1.078 27 I CA 0.855 62.325 61.300 0.283 0.000 1.343 27 I CB -0.306 37.880 38.000 0.311 0.000 1.046 27 I HN 0.272 nan 8.210 nan 0.000 0.405 28 M N 0.370 120.214 119.600 0.407 0.000 2.108 28 M HA -0.193 4.292 4.480 0.009 0.000 0.261 28 M C 2.228 178.768 176.300 0.401 0.000 1.066 28 M CA 1.696 57.284 55.300 0.480 0.000 1.107 28 M CB -1.178 31.700 32.600 0.462 0.000 1.356 28 M HN 0.168 nan 8.290 nan 0.000 0.406 29 K N 0.028 120.514 120.400 0.143 0.000 2.002 29 K HA -0.117 4.209 4.320 0.009 0.000 0.209 29 K C 2.109 178.696 176.600 -0.021 0.000 1.048 29 K CA 1.121 57.255 56.287 -0.255 0.000 0.930 29 K CB -0.617 31.666 32.500 -0.362 0.000 0.714 29 K HN 0.196 nan 8.250 nan 0.000 0.438 30 L N 0.670 121.942 121.223 0.081 0.000 2.017 30 L HA -0.173 4.173 4.340 0.009 0.000 0.208 30 L C 2.415 179.438 176.870 0.256 0.000 1.073 30 L CA 1.724 56.624 54.840 0.101 0.000 0.745 30 L CB -1.192 40.945 42.059 0.129 0.000 0.894 30 L HN 0.378 nan 8.230 nan 0.000 0.432 31 H N -2.145 117.122 119.070 0.329 0.000 2.319 31 H HA -0.211 4.351 4.556 0.009 0.000 0.299 31 H C 2.399 178.025 175.328 0.496 0.000 1.092 31 H CA 1.705 58.045 56.048 0.486 0.000 1.302 31 H CB 0.236 30.424 29.762 0.711 0.000 1.373 31 H HN 0.411 nan 8.280 nan 0.000 0.497 32 H N 0.098 119.393 119.070 0.375 0.000 2.294 32 H HA -0.061 4.500 4.556 0.010 0.000 0.306 32 H C 2.005 177.390 175.328 0.096 0.000 1.065 32 H CA 1.282 57.437 56.048 0.179 0.000 1.343 32 H CB 0.387 30.077 29.762 -0.120 0.000 1.396 32 H HN 0.487 nan 8.280 nan 0.000 0.506 33 Q N 0.127 119.924 119.800 -0.004 0.000 2.230 33 Q HA -0.057 4.289 4.340 0.009 0.000 0.202 33 Q C 1.901 177.790 176.000 -0.186 0.000 0.963 33 Q CA 0.695 56.415 55.803 -0.138 0.000 0.866 33 Q CB 0.364 29.050 28.738 -0.085 0.000 0.931 33 Q HN 0.398 nan 8.270 nan 0.000 0.452 34 K N -0.336 119.949 120.400 -0.191 0.000 2.214 34 K HA 0.080 4.406 4.320 0.009 0.000 0.210 34 K C 1.984 178.324 176.600 -0.434 0.000 1.036 34 K CA 0.642 56.730 56.287 -0.332 0.000 0.958 34 K CB -0.454 31.783 32.500 -0.438 0.000 0.973 34 K HN 0.251 nan 8.250 nan 0.000 0.466 35 H N 0.351 119.259 119.070 -0.269 0.000 2.299 35 H HA -0.065 4.497 4.556 0.009 0.000 0.302 35 H C 2.242 177.098 175.328 -0.786 0.000 1.078 35 H CA 1.556 57.285 56.048 -0.531 0.000 1.323 35 H CB -0.390 29.035 29.762 -0.560 0.000 1.381 35 H HN 0.437 nan 8.280 nan 0.000 0.498 36 H N 0.625 119.468 119.070 -0.379 0.000 2.319 36 H HA -0.160 4.402 4.556 0.009 0.000 0.299 36 H C 2.354 177.481 175.328 -0.336 0.000 1.092 36 H CA 1.065 56.899 56.048 -0.357 0.000 1.302 36 H CB 0.293 30.039 29.762 -0.026 0.000 1.373 36 H HN 0.158 nan 8.280 nan 0.000 0.497 37 N N -0.239 118.298 118.700 -0.271 0.000 2.104 37 N HA -0.139 4.607 4.740 0.009 0.000 0.190 37 N C 1.795 177.164 175.510 -0.235 0.000 1.024 37 N CA 2.008 54.886 53.050 -0.286 0.000 0.853 37 N CB -0.439 37.889 38.487 -0.265 0.000 1.008 37 N HN 0.260 nan 8.380 nan 0.000 0.424 38 T N -0.288 114.071 114.554 -0.324 0.000 2.720 38 T HA -0.140 4.215 4.350 0.009 0.000 0.268 38 T C 1.206 175.831 174.700 -0.126 0.000 1.037 38 T CA 1.446 63.391 62.100 -0.258 0.000 1.144 38 T CB -0.428 68.238 68.868 -0.336 0.000 0.864 38 T HN 0.299 nan 8.240 nan 0.000 0.444 39 Y N 0.947 121.245 120.300 -0.003 0.000 2.242 39 Y HA -0.017 4.539 4.550 0.009 0.000 0.291 39 Y C 2.559 178.420 175.900 -0.065 0.000 1.137 39 Y CA -0.468 57.611 58.100 -0.035 0.000 1.181 39 Y CB -1.426 36.953 38.460 -0.134 0.000 0.989 39 Y HN 0.028 nan 8.280 nan 0.000 0.527 40 V N 0.602 120.519 119.914 0.004 0.000 2.295 40 V HA -0.311 3.815 4.120 0.009 0.000 0.246 40 V C 2.231 178.330 176.094 0.008 0.000 1.049 40 V CA 2.066 64.282 62.300 -0.140 0.000 1.024 40 V CB -0.631 31.035 31.823 -0.261 0.000 0.648 40 V HN 0.364 nan 8.190 nan 0.000 0.447 41 K N 0.311 120.717 120.400 0.009 0.000 2.057 41 K HA -0.122 4.204 4.320 0.009 0.000 0.207 41 K C 2.277 178.946 176.600 0.115 0.000 1.049 41 K CA 1.547 57.867 56.287 0.056 0.000 0.931 41 K CB -0.693 31.817 32.500 0.017 0.000 0.714 41 K HN 0.561 nan 8.250 nan 0.000 0.440 42 G N 1.254 110.132 108.800 0.131 0.000 2.408 42 G HA2 -0.238 3.727 3.960 0.009 0.000 0.217 42 G HA3 -0.238 3.727 3.960 0.009 0.000 0.217 42 G C 1.652 176.671 174.900 0.199 0.000 1.150 42 G CA 0.912 46.120 45.100 0.181 0.000 0.776 42 G HN 0.349 nan 8.290 nan 0.000 0.542 43 A N 1.350 124.280 122.820 0.184 0.000 1.877 43 A HA -0.091 4.234 4.320 0.009 0.000 0.216 43 A C 2.298 180.099 177.584 0.361 0.000 1.186 43 A CA 1.869 54.050 52.037 0.238 0.000 0.620 43 A CB -0.437 18.598 19.000 0.058 0.000 0.822 43 A HN 0.340 nan 8.150 nan 0.000 0.443 44 N N 0.512 119.422 118.700 0.350 0.000 2.142 44 N HA -0.093 4.652 4.740 0.009 0.000 0.186 44 N C 1.901 177.547 175.510 0.227 0.000 1.023 44 N CA 1.541 54.802 53.050 0.351 0.000 0.852 44 N CB -0.646 38.075 38.487 0.389 0.000 0.998 44 N HN 0.459 nan 8.380 nan 0.000 0.424 45 A N 1.041 123.977 122.820 0.194 0.000 1.940 45 A HA -0.038 4.288 4.320 0.009 0.000 0.219 45 A C 2.361 180.013 177.584 0.113 0.000 1.176 45 A CA 2.035 54.162 52.037 0.150 0.000 0.631 45 A CB -0.782 18.297 19.000 0.132 0.000 0.814 45 A HN 0.332 nan 8.150 nan 0.000 0.446 46 A N -0.412 122.486 122.820 0.129 0.000 1.898 46 A HA 0.025 4.351 4.320 0.009 0.000 0.216 46 A C 2.150 179.718 177.584 -0.026 0.000 1.181 46 A CA 1.371 53.471 52.037 0.105 0.000 0.620 46 A CB -0.535 18.603 19.000 0.230 0.000 0.819 46 A HN 0.467 nan 8.150 nan 0.000 0.442 47 L N -0.888 120.235 121.223 -0.166 0.000 2.093 47 L HA -0.181 4.165 4.340 0.009 0.000 0.208 47 L C 2.605 179.234 176.870 -0.401 0.000 1.085 47 L CA 1.690 56.189 54.840 -0.568 0.000 0.755 47 L CB -0.471 40.775 42.059 -1.355 0.000 0.904 47 L HN 0.579 nan 8.230 nan 0.000 0.435 48 E N 0.234 120.381 120.200 -0.089 0.000 2.110 48 E HA -0.224 4.132 4.350 0.009 0.000 0.193 48 E C 2.144 178.806 176.600 0.103 0.000 0.988 48 E CA 0.991 57.507 56.400 0.194 0.000 0.804 48 E CB 0.259 30.106 29.700 0.245 0.000 0.745 48 E HN 0.242 nan 8.360 nan 0.000 0.458 49 K N 0.344 120.776 120.400 0.052 0.000 2.057 49 K HA -0.118 4.208 4.320 0.009 0.000 0.207 49 K C 2.194 178.821 176.600 0.045 0.000 1.049 49 K CA 1.007 57.324 56.287 0.051 0.000 0.931 49 K CB -0.296 32.227 32.500 0.037 0.000 0.714 49 K HN 0.310 nan 8.250 nan 0.000 0.440 50 I N 0.991 121.552 120.570 -0.013 0.000 2.286 50 I HA -0.245 3.930 4.170 0.009 0.000 0.248 50 I C 2.616 178.769 176.117 0.059 0.000 1.115 50 I CA 1.086 62.374 61.300 -0.020 0.000 1.392 50 I CB -0.235 37.691 38.000 -0.124 0.000 1.065 50 I HN 0.293 nan 8.210 nan 0.000 0.418 51 E N 1.641 121.876 120.200 0.058 0.000 2.058 51 E HA -0.271 4.085 4.350 0.009 0.000 0.194 51 E C 2.138 178.798 176.600 0.101 0.000 0.997 51 E CA 1.471 57.936 56.400 0.108 0.000 0.801 51 E CB 0.080 29.897 29.700 0.195 0.000 0.746 51 E HN 0.395 nan 8.360 nan 0.000 0.450 52 K N -0.773 119.689 120.400 0.104 0.000 2.097 52 K HA -0.206 4.119 4.320 0.009 0.000 0.206 52 K C 2.203 178.853 176.600 0.085 0.000 1.049 52 K CA 1.526 57.863 56.287 0.084 0.000 0.933 52 K CB -0.294 32.255 32.500 0.081 0.000 0.717 52 K HN 0.286 nan 8.250 nan 0.000 0.442 53 H N 0.784 119.864 119.070 0.016 0.000 2.357 53 H HA -0.017 4.541 4.556 0.003 0.000 0.301 53 H C 1.806 177.138 175.328 0.006 0.000 1.082 53 H CA 1.423 57.476 56.048 0.009 0.000 1.342 53 H CB 0.007 29.770 29.762 0.001 0.000 1.389 53 H HN 0.026 nan 8.280 nan 0.000 0.511 54 L N 0.286 121.560 121.223 0.085 0.000 2.093 54 L HA -0.119 4.226 4.340 0.009 0.000 0.208 54 L C 2.131 178.988 176.870 -0.023 0.000 1.085 54 L CA 1.235 56.091 54.840 0.026 0.000 0.755 54 L CB -0.223 41.875 42.059 0.065 0.000 0.904 54 L HN 0.269 nan 8.230 nan 0.000 0.435 55 K N 0.178 120.576 120.400 -0.005 0.000 2.504 55 K HA 0.040 4.365 4.320 0.009 0.000 0.195 55 K C 1.223 177.800 176.600 -0.037 0.000 1.036 55 K CA 0.700 56.981 56.287 -0.010 0.000 0.984 55 K CB -0.015 32.492 32.500 0.012 0.000 0.788 55 K HN 0.439 nan 8.250 nan 0.000 0.488 56 G N 1.993 110.743 108.800 -0.083 0.000 2.143 56 G HA2 -0.296 3.669 3.960 0.009 0.000 0.248 56 G HA3 -0.296 3.669 3.960 0.009 0.000 0.248 56 G C 0.494 175.356 174.900 -0.064 0.000 0.991 56 G CA 0.611 45.647 45.100 -0.107 0.000 0.689 56 G HN 0.461 nan 8.290 nan 0.000 0.522 57 E N -0.657 119.521 120.200 -0.036 0.000 2.190 57 E HA 0.277 4.633 4.350 0.009 0.000 0.191 57 E C 1.511 178.113 176.600 0.004 0.000 0.978 57 E CA 1.062 57.458 56.400 -0.007 0.000 0.839 57 E CB 0.248 29.955 29.700 0.012 0.000 0.787 57 E HN 0.893 nan 8.360 nan 0.000 0.473 58 I N -2.364 118.214 120.570 0.013 0.000 2.934 58 I HA 0.385 4.561 4.170 0.009 0.000 0.306 58 I C -1.177 174.988 176.117 0.080 0.000 1.110 58 I CA -1.164 60.166 61.300 0.049 0.000 1.019 58 I CB 2.043 40.091 38.000 0.079 0.000 1.227 58 I HN -0.302 nan 8.210 nan 0.000 0.434 59 Q N 4.920 124.789 119.800 0.115 0.000 2.372 59 Q HA 0.563 4.908 4.340 0.009 0.000 0.259 59 Q C -0.602 175.525 176.000 0.211 0.000 0.993 59 Q CA -0.693 55.239 55.803 0.215 0.000 0.854 59 Q CB 2.408 31.211 28.738 0.109 0.000 1.231 59 Q HN 0.677 nan 8.270 nan 0.000 0.462 60 I N -1.550 119.175 120.570 0.258 0.000 2.664 60 I HA 0.422 4.598 4.170 0.009 0.000 0.308 60 I C 0.003 176.101 176.117 -0.031 0.000 0.984 60 I CA -0.826 60.490 61.300 0.028 0.000 1.213 60 I CB 1.275 39.221 38.000 -0.090 0.000 1.379 60 I HN 0.368 nan 8.210 nan 0.000 0.501 61 D N 4.071 124.457 120.400 -0.022 0.000 2.383 61 D HA 0.111 4.757 4.640 0.009 0.000 0.245 61 D C 1.056 177.321 176.300 -0.059 0.000 1.263 61 D CA -0.075 53.910 54.000 -0.026 0.000 0.936 61 D CB 1.244 42.042 40.800 -0.003 0.000 1.053 61 D HN 0.499 nan 8.370 nan 0.000 0.507 62 V N 5.244 125.100 119.914 -0.096 0.000 2.287 62 V HA -0.261 3.865 4.120 0.009 0.000 0.248 62 V C 2.659 178.721 176.094 -0.054 0.000 1.053 62 V CA 2.102 64.329 62.300 -0.121 0.000 1.027 62 V CB -0.537 31.209 31.823 -0.127 0.000 0.646 62 V HN 0.586 nan 8.190 nan 0.000 0.447 63 R N 0.214 120.698 120.500 -0.026 0.000 2.091 63 R HA -0.178 4.168 4.340 0.009 0.000 0.238 63 R C 2.248 178.558 176.300 0.016 0.000 1.136 63 R CA 1.817 57.917 56.100 0.001 0.000 0.959 63 R CB -0.449 29.853 30.300 0.004 0.000 0.856 63 R HN 0.483 nan 8.270 nan 0.000 0.437 64 A N 0.219 123.045 122.820 0.010 0.000 1.873 64 A HA -0.068 4.257 4.320 0.009 0.000 0.215 64 A C 2.261 179.870 177.584 0.043 0.000 1.186 64 A CA 1.509 53.560 52.037 0.024 0.000 0.616 64 A CB -0.486 18.524 19.000 0.016 0.000 0.823 64 A HN 0.228 nan 8.150 nan 0.000 0.442 65 V N -0.138 119.792 119.914 0.027 0.000 2.427 65 V HA -0.278 3.847 4.120 0.009 0.000 0.248 65 V C 2.588 178.739 176.094 0.095 0.000 1.051 65 V CA 2.139 64.467 62.300 0.047 0.000 1.048 65 V CB -0.725 31.096 31.823 -0.003 0.000 0.666 65 V HN 0.551 nan 8.190 nan 0.000 0.456 66 M N -0.931 118.712 119.600 0.072 0.000 2.254 66 M HA -0.101 4.384 4.480 0.009 0.000 0.265 66 M C 2.434 178.846 176.300 0.187 0.000 1.066 66 M CA 1.540 56.919 55.300 0.132 0.000 1.123 66 M CB -0.356 32.282 32.600 0.063 0.000 1.388 66 M HN 0.176 nan 8.290 nan 0.000 0.425 67 R N 0.457 121.034 120.500 0.128 0.000 2.091 67 R HA -0.153 4.193 4.340 0.009 0.000 0.238 67 R C 1.690 178.096 176.300 0.177 0.000 1.136 67 R CA 1.519 57.697 56.100 0.131 0.000 0.959 67 R CB -0.390 29.958 30.300 0.080 0.000 0.856 67 R HN 0.343 nan 8.270 nan 0.000 0.437 68 D N 0.058 120.562 120.400 0.174 0.000 2.097 68 D HA -0.190 4.456 4.640 0.009 0.000 0.195 68 D C 1.556 178.014 176.300 0.265 0.000 0.989 68 D CA 1.074 55.203 54.000 0.215 0.000 0.827 68 D CB -0.315 40.590 40.800 0.175 0.000 0.966 68 D HN 0.132 nan 8.370 nan 0.000 0.456 69 F N 1.265 121.288 119.950 0.121 0.000 2.102 69 F HA -0.235 4.299 4.527 0.011 0.000 0.298 69 F C 2.563 178.450 175.800 0.146 0.000 1.105 69 F CA 1.778 59.844 58.000 0.110 0.000 1.239 69 F CB -0.318 38.705 39.000 0.039 0.000 0.991 69 F HN -0.124 nan 8.300 nan 0.000 0.474 70 S N 0.197 115.927 115.700 0.050 0.000 2.359 70 S HA -0.331 4.145 4.470 0.009 0.000 0.222 70 S C 2.087 176.698 174.600 0.019 0.000 1.038 70 S CA 1.879 60.075 58.200 -0.008 0.000 1.051 70 S CB -1.146 62.133 63.200 0.131 0.000 0.944 70 S HN 0.532 nan 8.310 nan 0.000 0.433 71 F N 2.761 122.717 119.950 0.011 0.000 2.095 71 F HA -0.080 4.452 4.527 0.008 0.000 0.298 71 F C 2.255 178.063 175.800 0.013 0.000 1.104 71 F CA 2.126 60.167 58.000 0.068 0.000 1.232 71 F CB -0.570 38.504 39.000 0.123 0.000 0.987 71 F HN 0.288 nan 8.300 nan 0.000 0.475 72 N N -0.920 117.771 118.700 -0.015 0.000 2.207 72 N HA -0.191 4.555 4.740 0.009 0.000 0.182 72 N C 1.867 177.213 175.510 -0.273 0.000 1.020 72 N CA 1.252 54.232 53.050 -0.116 0.000 0.858 72 N CB -0.818 37.766 38.487 0.160 0.000 0.991 72 N HN 0.431 nan 8.380 nan 0.000 0.427 73 Y N 2.231 122.216 120.300 -0.525 0.000 2.128 73 Y HA -0.221 4.337 4.550 0.012 0.000 0.284 73 Y C 2.411 178.017 175.900 -0.490 0.000 1.154 73 Y CA 1.936 59.641 58.100 -0.658 0.000 1.149 73 Y CB -0.420 37.347 38.460 -1.154 0.000 0.976 73 Y HN 0.055 nan 8.280 nan 0.000 0.505 74 A N 0.198 122.803 122.820 -0.358 0.000 1.883 74 A HA -0.146 4.180 4.320 0.009 0.000 0.217 74 A C 2.493 179.665 177.584 -0.687 0.000 1.186 74 A CA 1.872 53.665 52.037 -0.408 0.000 0.624 74 A CB -1.784 17.098 19.000 -0.197 0.000 0.822 74 A HN 0.623 nan 8.150 nan 0.000 0.444 75 G N -1.211 107.002 108.800 -0.977 0.000 2.440 75 G HA2 -0.321 3.644 3.960 0.009 0.000 0.218 75 G HA3 -0.321 3.644 3.960 0.009 0.000 0.218 75 G C 1.519 176.052 174.900 -0.611 0.000 1.154 75 G CA 1.576 45.724 45.100 -1.587 0.000 0.767 75 G HN 0.738 nan 8.290 nan 0.000 0.552 76 H N 0.556 119.331 119.070 -0.492 0.000 2.270 76 H HA 0.045 4.606 4.556 0.009 0.000 0.299 76 H C 2.359 177.485 175.328 -0.336 0.000 1.077 76 H CA 1.662 57.567 56.048 -0.237 0.000 1.294 76 H CB -0.498 29.092 29.762 -0.287 0.000 1.371 76 H HN 0.255 nan 8.280 nan 0.000 0.491 77 I N -0.428 119.665 120.570 -0.795 0.000 2.286 77 I HA -0.265 3.911 4.170 0.009 0.000 0.248 77 I C 1.624 177.385 176.117 -0.594 0.000 1.115 77 I CA 1.133 61.989 61.300 -0.740 0.000 1.392 77 I CB -0.048 37.510 38.000 -0.735 0.000 1.065 77 I HN 0.321 nan 8.210 nan 0.000 0.418 78 M N -0.438 118.726 119.600 -0.726 0.000 2.159 78 M HA -0.232 4.254 4.480 0.009 0.000 0.263 78 M C 2.153 177.931 176.300 -0.871 0.000 1.063 78 M CA 1.855 56.550 55.300 -1.009 0.000 1.110 78 M CB -1.718 29.854 32.600 -1.714 0.000 1.374 78 M HN 0.335 nan 8.290 nan 0.000 0.411 79 H N -0.178 118.492 119.070 -0.666 0.000 2.428 79 H HA -0.052 4.510 4.556 0.009 0.000 0.296 79 H C 2.164 177.201 175.328 -0.483 0.000 1.062 79 H CA 2.146 57.794 56.048 -0.666 0.000 1.350 79 H CB -0.232 28.897 29.762 -1.055 0.000 1.403 79 H HN 0.499 nan 8.280 nan 0.000 0.533 80 T N -1.416 113.028 114.554 -0.183 0.000 2.881 80 T HA -0.100 4.255 4.350 0.009 0.000 0.270 80 T C 1.921 176.610 174.700 -0.019 0.000 1.068 80 T CA 1.221 63.328 62.100 0.012 0.000 1.131 80 T CB -0.281 68.513 68.868 -0.123 0.000 0.871 80 T HN 0.293 nan 8.240 nan 0.000 0.479 81 I N -0.691 119.803 120.570 -0.127 0.000 2.494 81 I HA 0.137 4.312 4.170 0.009 0.000 0.250 81 I C 2.178 178.302 176.117 0.011 0.000 1.112 81 I CA 0.462 61.725 61.300 -0.063 0.000 1.438 81 I CB -0.436 37.495 38.000 -0.114 0.000 1.111 81 I HN 0.086 nan 8.210 nan 0.000 0.431 82 F N 1.578 121.380 119.950 -0.246 0.000 2.065 82 F HA -0.262 4.270 4.527 0.010 0.000 0.298 82 F C 2.070 177.863 175.800 -0.012 0.000 1.112 82 F CA 1.589 59.480 58.000 -0.181 0.000 1.212 82 F CB -0.663 38.094 39.000 -0.405 0.000 0.975 82 F HN 0.031 nan 8.300 nan 0.000 0.476 83 W N 1.278 122.618 121.300 0.067 0.000 2.353 83 W HA -0.132 4.533 4.660 0.010 0.000 0.319 83 W C -0.200 176.320 176.519 0.002 0.000 1.207 83 W CA 0.883 58.207 57.345 -0.034 0.000 1.291 83 W CB -2.233 27.223 29.460 -0.008 0.000 1.159 83 W HN 0.019 nan 8.180 nan 0.000 0.478 84 P HA -0.127 nan 4.420 nan 0.000 0.230 84 P C 0.315 177.659 177.300 0.073 0.000 1.158 84 P CA 1.433 64.616 63.100 0.138 0.000 0.769 84 P CB -0.325 31.430 31.700 0.091 0.000 0.807 85 N N -0.982 117.739 118.700 0.035 0.000 2.443 85 N HA -0.010 4.735 4.740 0.009 0.000 0.184 85 N C 0.868 176.290 175.510 -0.146 0.000 1.037 85 N CA 0.459 53.485 53.050 -0.040 0.000 0.896 85 N CB -0.166 38.346 38.487 0.041 0.000 0.959 85 N HN 0.247 nan 8.380 nan 0.000 0.442 86 M N -0.287 119.266 119.600 -0.079 0.000 2.724 86 M HA 0.636 5.122 4.480 0.009 0.000 0.310 86 M C -0.994 175.242 176.300 -0.106 0.000 1.217 86 M CA -0.745 54.447 55.300 -0.179 0.000 0.894 86 M CB 2.488 34.976 32.600 -0.187 0.000 1.719 86 M HN -0.192 nan 8.290 nan 0.000 0.479 87 A N 0.897 123.550 122.820 -0.277 0.000 2.605 87 A HA 0.798 5.123 4.320 0.009 0.000 0.294 87 A C -2.989 174.409 177.584 -0.310 0.000 1.062 87 A CA -1.417 50.462 52.037 -0.264 0.000 0.682 87 A CB 1.081 20.018 19.000 -0.104 0.000 1.278 87 A HN 0.424 nan 8.150 nan 0.000 0.410 88 P HA 0.248 nan 4.420 nan 0.000 0.265 88 P C -2.499 174.756 177.300 -0.075 0.000 1.187 88 P CA -0.335 62.666 63.100 -0.165 0.000 0.766 88 P CB -0.378 31.264 31.700 -0.098 0.000 0.820 89 P HA -0.045 nan 4.420 nan 0.000 0.261 89 P C 1.051 178.363 177.300 0.019 0.000 1.165 89 P CA 1.820 64.943 63.100 0.038 0.000 0.759 89 P CB -0.050 31.745 31.700 0.159 0.000 0.772 90 G N 3.196 112.002 108.800 0.010 0.000 3.141 90 G HA2 -0.239 3.727 3.960 0.009 0.000 0.205 90 G HA3 -0.239 3.727 3.960 0.009 0.000 0.205 90 G C 1.248 176.148 174.900 -0.000 0.000 1.924 90 G CA 0.262 45.367 45.100 0.008 0.000 1.573 90 G HN 0.540 nan 8.290 nan 0.000 0.591 91 K N 1.663 122.058 120.400 -0.009 0.000 2.097 91 K HA 0.183 4.508 4.320 0.009 0.000 0.205 91 K C 1.433 178.015 176.600 -0.029 0.000 1.050 91 K CA 1.260 57.541 56.287 -0.010 0.000 0.938 91 K CB -0.462 32.032 32.500 -0.010 0.000 0.718 91 K HN 0.595 nan 8.250 nan 0.000 0.442 92 G N -0.223 108.536 108.800 -0.068 0.000 2.389 92 G HA2 0.505 4.471 3.960 0.009 0.000 0.317 92 G HA3 0.505 4.471 3.960 0.009 0.000 0.317 92 G C -0.244 174.595 174.900 -0.101 0.000 1.137 92 G CA 0.011 45.032 45.100 -0.132 0.000 0.870 92 G HN 0.508 nan 8.290 nan 0.000 0.496 93 G N -0.463 108.266 108.800 -0.119 0.000 2.526 93 G HA2 0.528 4.494 3.960 0.009 0.000 0.250 93 G HA3 0.528 4.494 3.960 0.009 0.000 0.250 93 G C 0.740 175.718 174.900 0.130 0.000 1.289 93 G CA 0.457 45.536 45.100 -0.036 0.000 0.947 93 G HN 2.804 nan 8.290 nan 0.000 0.517 94 G N -2.020 106.839 108.800 0.098 0.000 2.601 94 G HA2 0.407 4.372 3.960 0.009 0.000 0.252 94 G HA3 0.407 4.372 3.960 0.009 0.000 0.252 94 G C 0.580 175.476 174.900 -0.007 0.000 1.294 94 G CA 1.374 46.499 45.100 0.042 0.000 0.912 94 G HN 2.985 nan 8.290 nan 0.000 0.574 95 T N -0.463 113.906 114.554 -0.307 0.000 2.885 95 T HA 0.776 5.132 4.350 0.009 0.000 0.285 95 T C -2.386 171.754 174.700 -0.934 0.000 1.019 95 T CA -0.676 60.900 62.100 -0.873 0.000 1.010 95 T CB 2.611 70.931 68.868 -0.915 0.000 1.022 95 T HN 0.781 nan 8.240 nan 0.000 0.466 96 P HA 0.511 nan 4.420 nan 0.000 0.277 96 P C 0.145 177.108 177.300 -0.561 0.000 1.240 96 P CA -0.182 62.296 63.100 -1.037 0.000 0.798 96 P CB 1.174 32.024 31.700 -1.416 0.000 0.979 97 G N -0.861 107.743 108.800 -0.327 0.000 3.119 97 G HA2 0.635 4.601 3.960 0.009 0.000 0.206 97 G HA3 0.635 4.601 3.960 0.009 0.000 0.206 97 G C 0.137 174.946 174.900 -0.153 0.000 1.313 97 G CA -0.325 44.648 45.100 -0.212 0.000 1.010 97 G HN 0.802 nan 8.290 nan 0.000 0.578 98 G N -0.365 108.376 108.800 -0.099 0.000 2.569 98 G HA2 -0.248 3.717 3.960 0.009 0.000 0.259 98 G HA3 -0.248 3.717 3.960 0.009 0.000 0.259 98 G C 1.062 175.927 174.900 -0.057 0.000 1.263 98 G CA 1.057 46.119 45.100 -0.063 0.000 0.928 98 G HN 0.892 nan 8.290 nan 0.000 0.572 99 R N 0.124 120.603 120.500 -0.035 0.000 2.115 99 R HA 0.095 4.440 4.340 0.009 0.000 0.226 99 R C 2.893 179.182 176.300 -0.018 0.000 1.100 99 R CA 2.682 58.770 56.100 -0.020 0.000 0.980 99 R CB -0.722 29.572 30.300 -0.009 0.000 0.875 99 R HN 1.219 nan 8.270 nan 0.000 0.445 100 V N -1.823 118.075 119.914 -0.027 0.000 2.295 100 V HA -0.135 3.990 4.120 0.009 0.000 0.246 100 V C 2.168 178.198 176.094 -0.107 0.000 1.049 100 V CA 1.809 64.088 62.300 -0.036 0.000 1.024 100 V CB -1.427 30.392 31.823 -0.005 0.000 0.648 100 V HN 0.274 nan 8.190 nan 0.000 0.447 101 A N 0.868 123.593 122.820 -0.159 0.000 1.933 101 A HA -0.269 4.057 4.320 0.009 0.000 0.218 101 A C 2.003 179.539 177.584 -0.079 0.000 1.175 101 A CA 2.193 54.132 52.037 -0.163 0.000 0.628 101 A CB -0.990 17.890 19.000 -0.200 0.000 0.814 101 A HN 0.705 nan 8.150 nan 0.000 0.444 102 D N -0.764 119.601 120.400 -0.058 0.000 2.097 102 D HA -0.147 4.499 4.640 0.009 0.000 0.195 102 D C 1.669 177.957 176.300 -0.020 0.000 0.989 102 D CA 1.188 55.169 54.000 -0.032 0.000 0.827 102 D CB -0.160 40.625 40.800 -0.024 0.000 0.966 102 D HN 0.200 nan 8.370 nan 0.000 0.456 103 L N 0.321 121.537 121.223 -0.011 0.000 2.156 103 L HA 0.097 4.442 4.340 0.009 0.000 0.208 103 L C 2.202 179.058 176.870 -0.024 0.000 1.095 103 L CA 1.026 55.862 54.840 -0.007 0.000 0.770 103 L CB -0.481 41.605 42.059 0.046 0.000 0.914 103 L HN 0.253 nan 8.230 nan 0.000 0.439 104 I N -0.858 119.721 120.570 0.015 0.000 2.226 104 I HA -0.282 3.894 4.170 0.009 0.000 0.245 104 I C 2.444 178.641 176.117 0.132 0.000 1.100 104 I CA 1.096 62.474 61.300 0.131 0.000 1.374 104 I CB -0.081 37.919 38.000 -0.000 0.000 1.057 104 I HN 0.278 nan 8.210 nan 0.000 0.413 105 E N 1.591 121.821 120.200 0.050 0.000 2.051 105 E HA -0.223 4.133 4.350 0.009 0.000 0.192 105 E C 2.071 178.674 176.600 0.006 0.000 0.991 105 E CA 1.682 58.106 56.400 0.040 0.000 0.799 105 E CB -0.015 29.692 29.700 0.012 0.000 0.748 105 E HN 0.286 nan 8.360 nan 0.000 0.449 106 K N -0.510 119.868 120.400 -0.036 0.000 2.062 106 K HA -0.108 4.218 4.320 0.009 0.000 0.205 106 K C 2.362 178.881 176.600 -0.136 0.000 1.051 106 K CA 1.344 57.590 56.287 -0.067 0.000 0.941 106 K CB -0.051 32.411 32.500 -0.062 0.000 0.719 106 K HN 0.091 nan 8.250 nan 0.000 0.440 107 Q N -0.703 118.934 119.800 -0.272 0.000 2.123 107 Q HA 0.029 4.375 4.340 0.009 0.000 0.196 107 Q C 1.095 176.772 176.000 -0.538 0.000 0.958 107 Q CA 1.251 56.719 55.803 -0.558 0.000 0.841 107 Q CB 0.297 28.417 28.738 -1.031 0.000 0.915 107 Q HN 0.205 nan 8.270 nan 0.000 0.455 108 F N -2.273 117.724 119.950 0.078 0.000 2.706 108 F HA 0.406 4.938 4.527 0.009 0.000 0.308 108 F C 1.174 177.018 175.800 0.075 0.000 1.095 108 F CA 0.264 58.327 58.000 0.105 0.000 1.244 108 F CB 0.759 39.878 39.000 0.199 0.000 1.063 108 F HN 0.053 nan 8.300 nan 0.000 0.582 109 G N 0.433 109.335 108.800 0.170 0.000 2.149 109 G HA2 0.211 4.177 3.960 0.009 0.000 0.235 109 G HA3 0.211 4.177 3.960 0.009 0.000 0.235 109 G C 0.520 175.494 174.900 0.122 0.000 1.018 109 G CA 0.183 45.351 45.100 0.113 0.000 0.728 109 G HN 1.190 nan 8.290 nan 0.000 0.508 110 G N -2.588 106.310 108.800 0.164 0.000 2.459 110 G HA2 0.303 4.269 3.960 0.009 0.000 0.685 110 G HA3 0.303 4.269 3.960 0.009 0.000 0.685 110 G C 0.196 175.226 174.900 0.216 0.000 1.303 110 G CA 0.047 45.239 45.100 0.153 0.000 0.907 110 G HN 1.395 nan 8.290 nan 0.000 0.632 111 F N 0.949 120.927 119.950 0.047 0.000 2.161 111 F HA -0.001 4.531 4.527 0.009 0.000 0.300 111 F C 2.412 178.256 175.800 0.073 0.000 1.089 111 F CA 2.747 60.789 58.000 0.071 0.000 1.282 111 F CB 0.025 38.987 39.000 -0.063 0.000 1.010 111 F HN 0.623 nan 8.300 nan 0.000 0.485 112 E N 0.630 120.825 120.200 -0.009 0.000 2.038 112 E HA -0.210 4.145 4.350 0.009 0.000 0.195 112 E C 2.130 178.621 176.600 -0.181 0.000 1.000 112 E CA 1.839 58.157 56.400 -0.136 0.000 0.803 112 E CB -0.373 29.313 29.700 -0.024 0.000 0.750 112 E HN 0.377 nan 8.360 nan 0.000 0.448 113 K N -0.215 120.153 120.400 -0.054 0.000 2.057 113 K HA -0.105 4.221 4.320 0.009 0.000 0.206 113 K C 2.132 178.687 176.600 -0.074 0.000 1.050 113 K CA 1.146 57.416 56.287 -0.028 0.000 0.935 113 K CB -0.319 32.223 32.500 0.070 0.000 0.715 113 K HN 0.124 nan 8.250 nan 0.000 0.439 114 F N 2.705 122.542 119.950 -0.188 0.000 2.095 114 F HA -0.236 4.297 4.527 0.009 0.000 0.298 114 F C 2.248 177.831 175.800 -0.363 0.000 1.104 114 F CA 1.647 59.425 58.000 -0.370 0.000 1.232 114 F CB -0.187 38.641 39.000 -0.286 0.000 0.987 114 F HN -0.174 nan 8.300 nan 0.000 0.475 115 K N 0.435 120.270 120.400 -0.941 0.000 2.063 115 K HA -0.180 4.146 4.320 0.009 0.000 0.208 115 K C 2.257 178.508 176.600 -0.582 0.000 1.048 115 K CA 1.309 56.904 56.287 -1.153 0.000 0.928 115 K CB -0.542 31.100 32.500 -1.429 0.000 0.713 115 K HN 0.392 nan 8.250 nan 0.000 0.442 116 A N 1.509 124.081 122.820 -0.414 0.000 1.902 116 A HA -0.161 4.164 4.320 0.009 0.000 0.217 116 A C 2.135 179.616 177.584 -0.172 0.000 1.181 116 A CA 1.263 53.163 52.037 -0.228 0.000 0.623 116 A CB -0.605 18.297 19.000 -0.164 0.000 0.818 116 A HN 0.412 nan 8.150 nan 0.000 0.443 117 L N -2.155 118.942 121.223 -0.211 0.000 2.072 117 L HA -0.091 4.255 4.340 0.009 0.000 0.205 117 L C 2.442 179.220 176.870 -0.152 0.000 1.079 117 L CA 1.689 56.433 54.840 -0.160 0.000 0.752 117 L CB -0.313 41.651 42.059 -0.158 0.000 0.906 117 L HN 0.525 nan 8.230 nan 0.000 0.436 118 F N -0.056 119.661 119.950 -0.389 0.000 2.146 118 F HA -0.216 4.317 4.527 0.009 0.000 0.298 118 F C 2.584 178.326 175.800 -0.096 0.000 1.096 118 F CA 1.695 59.535 58.000 -0.267 0.000 1.275 118 F CB -0.048 38.700 39.000 -0.421 0.000 1.008 118 F HN -0.018 nan 8.300 nan 0.000 0.480 119 S N 0.458 116.287 115.700 0.215 0.000 2.359 119 S HA -0.219 4.257 4.470 0.009 0.000 0.224 119 S C 2.298 176.863 174.600 -0.058 0.000 1.035 119 S CA 1.144 59.439 58.200 0.159 0.000 1.018 119 S CB -0.882 62.442 63.200 0.207 0.000 0.876 119 S HN 0.525 nan 8.310 nan 0.000 0.448 120 A N 1.650 124.420 122.820 -0.083 0.000 1.902 120 A HA 0.052 4.377 4.320 0.009 0.000 0.217 120 A C 2.375 179.870 177.584 -0.149 0.000 1.181 120 A CA 1.825 53.799 52.037 -0.104 0.000 0.623 120 A CB -1.186 17.762 19.000 -0.087 0.000 0.818 120 A HN 0.523 nan 8.150 nan 0.000 0.443 121 A N -0.115 122.584 122.820 -0.203 0.000 1.883 121 A HA 0.094 4.420 4.320 0.009 0.000 0.217 121 A C 2.542 179.944 177.584 -0.303 0.000 1.186 121 A CA 2.436 54.322 52.037 -0.253 0.000 0.624 121 A CB -1.123 17.683 19.000 -0.324 0.000 0.822 121 A HN 1.107 nan 8.150 nan 0.000 0.444 122 A N -0.368 122.207 122.820 -0.408 0.000 1.873 122 A HA -0.145 4.181 4.320 0.009 0.000 0.215 122 A C 2.112 179.534 177.584 -0.269 0.000 1.186 122 A CA 1.784 53.581 52.037 -0.401 0.000 0.616 122 A CB -0.438 18.258 19.000 -0.507 0.000 0.823 122 A HN 0.544 nan 8.150 nan 0.000 0.442 123 K N -0.526 119.745 120.400 -0.214 0.000 2.148 123 K HA -0.081 4.245 4.320 0.009 0.000 0.204 123 K C 1.440 177.955 176.600 -0.142 0.000 1.050 123 K CA 1.584 57.771 56.287 -0.168 0.000 0.942 123 K CB -0.214 32.211 32.500 -0.126 0.000 0.724 123 K HN 0.682 nan 8.250 nan 0.000 0.446 124 T N -1.666 112.805 114.554 -0.139 0.000 3.186 124 T HA 0.189 4.544 4.350 0.009 0.000 0.257 124 T C 0.361 174.989 174.700 -0.120 0.000 1.029 124 T CA -0.555 61.476 62.100 -0.114 0.000 0.916 124 T CB -0.116 68.695 68.868 -0.095 0.000 1.041 124 T HN -0.253 nan 8.240 nan 0.000 0.562 125 V N 2.350 122.177 119.914 -0.145 0.000 2.540 125 V HA 0.105 4.231 4.120 0.009 0.000 0.297 125 V C 0.676 176.686 176.094 -0.140 0.000 1.024 125 V CA -0.127 62.084 62.300 -0.148 0.000 1.105 125 V CB 0.451 32.166 31.823 -0.180 0.000 0.938 125 V HN 0.594 nan 8.190 nan 0.000 0.482 126 E N 4.213 124.335 120.200 -0.129 0.000 2.152 126 E HA 0.493 4.848 4.350 0.009 0.000 0.285 126 E C 0.688 177.191 176.600 -0.162 0.000 1.043 126 E CA 0.665 56.991 56.400 -0.123 0.000 0.839 126 E CB 0.499 30.140 29.700 -0.098 0.000 1.069 126 E HN 0.978 nan 8.360 nan 0.000 0.399 127 G N 2.206 110.900 108.800 -0.176 0.000 2.512 127 G HA2 -0.264 3.702 3.960 0.009 0.000 0.240 127 G HA3 -0.264 3.702 3.960 0.009 0.000 0.240 127 G C -0.128 174.564 174.900 -0.347 0.000 1.246 127 G CA -0.345 44.607 45.100 -0.247 0.000 0.919 127 G HN 1.041 nan 8.290 nan 0.000 0.577 128 V N -1.030 118.546 119.914 -0.563 0.000 2.863 128 V HA 0.997 5.123 4.120 0.009 0.000 0.307 128 V C 1.055 176.647 176.094 -0.838 0.000 1.061 128 V CA 0.954 62.718 62.300 -0.894 0.000 1.024 128 V CB 0.882 31.722 31.823 -1.638 0.000 1.049 128 V HN 2.892 nan 8.190 nan 0.000 0.471 129 G N 1.548 109.884 108.800 -0.774 0.000 2.455 129 G HA2 0.330 4.296 3.960 0.009 0.000 0.223 129 G HA3 0.330 4.296 3.960 0.009 0.000 0.223 129 G C -2.260 172.424 174.900 -0.359 0.000 1.226 129 G CA -0.471 44.435 45.100 -0.325 0.000 0.948 129 G HN 0.926 nan 8.290 nan 0.000 0.478 130 W N -0.169 121.063 121.300 -0.114 0.000 3.138 130 W HA 0.637 5.303 4.660 0.010 0.000 0.331 130 W C 0.243 176.614 176.519 -0.246 0.000 1.166 130 W CA -0.187 57.056 57.345 -0.169 0.000 1.212 130 W CB 2.238 31.617 29.460 -0.135 0.000 1.399 130 W HN 0.921 nan 8.180 nan 0.000 0.514 131 G N 1.105 109.816 108.800 -0.147 0.000 2.332 131 G HA2 0.603 4.569 3.960 0.009 0.000 0.310 131 G HA3 0.603 4.569 3.960 0.009 0.000 0.310 131 G C -1.635 173.140 174.900 -0.208 0.000 1.123 131 G CA -0.522 44.330 45.100 -0.413 0.000 0.873 131 G HN 0.308 nan 8.290 nan 0.000 0.460 132 V N 3.218 123.071 119.914 -0.101 0.000 2.577 132 V HA 0.385 4.511 4.120 0.009 0.000 0.303 132 V C -0.588 175.721 176.094 0.358 0.000 1.042 132 V CA -0.851 61.551 62.300 0.170 0.000 0.872 132 V CB 1.657 33.531 31.823 0.084 0.000 0.998 132 V HN 0.713 nan 8.190 nan 0.000 0.423 133 L N 4.962 126.527 121.223 0.569 0.000 2.272 133 L HA 0.913 5.259 4.340 0.009 0.000 0.289 133 L C 0.115 177.193 176.870 0.346 0.000 1.032 133 L CA 0.171 55.325 54.840 0.524 0.000 0.810 133 L CB 0.885 43.293 42.059 0.582 0.000 1.205 133 L HN 0.823 nan 8.230 nan 0.000 0.422 134 A N 4.469 127.472 122.820 0.305 0.000 2.413 134 A HA 0.665 4.991 4.320 0.009 0.000 0.307 134 A C -1.455 176.294 177.584 0.275 0.000 1.087 134 A CA -0.542 51.642 52.037 0.246 0.000 0.750 134 A CB 0.928 20.029 19.000 0.168 0.000 1.296 134 A HN 0.635 nan 8.150 nan 0.000 0.423 135 F N 1.528 121.548 119.950 0.116 0.000 2.410 135 F HA 0.474 5.006 4.527 0.009 0.000 0.349 135 F C -0.124 175.721 175.800 0.074 0.000 1.117 135 F CA -0.495 57.562 58.000 0.095 0.000 1.104 135 F CB 1.093 40.145 39.000 0.087 0.000 1.122 135 F HN 0.569 nan 8.300 nan 0.000 0.483 136 D N 8.713 128.801 120.400 -0.520 0.000 2.347 136 D HA 0.268 4.914 4.640 0.009 0.000 0.235 136 D C -1.834 174.165 176.300 -0.502 0.000 1.149 136 D CA -2.616 51.161 54.000 -0.373 0.000 0.850 136 D CB 1.579 42.213 40.800 -0.278 0.000 1.061 136 D HN 0.248 nan 8.370 nan 0.000 0.487 137 P HA -0.075 nan 4.420 nan 0.000 0.223 137 P C 1.570 178.855 177.300 -0.025 0.000 1.151 137 P CA 0.582 63.702 63.100 0.035 0.000 0.787 137 P CB 0.432 32.265 31.700 0.221 0.000 0.788 138 L N -0.255 120.906 121.223 -0.103 0.000 2.156 138 L HA -0.037 4.309 4.340 0.009 0.000 0.208 138 L C 2.224 179.046 176.870 -0.079 0.000 1.095 138 L CA 2.103 56.897 54.840 -0.076 0.000 0.770 138 L CB -1.080 40.922 42.059 -0.095 0.000 0.914 138 L HN 0.155 nan 8.230 nan 0.000 0.439 139 T N -6.017 108.451 114.554 -0.142 0.000 2.975 139 T HA 0.138 4.493 4.350 0.009 0.000 0.261 139 T C 0.573 175.172 174.700 -0.167 0.000 0.984 139 T CA -0.323 61.698 62.100 -0.131 0.000 0.911 139 T CB 0.326 69.113 68.868 -0.136 0.000 1.127 139 T HN 0.233 nan 8.240 nan 0.000 0.514 140 E N 1.267 121.283 120.200 -0.307 0.000 2.360 140 E HA -0.168 4.188 4.350 0.009 0.000 0.238 140 E C -0.607 175.778 176.600 -0.358 0.000 1.186 140 E CA 0.581 56.743 56.400 -0.396 0.000 0.719 140 E CB -1.306 28.458 29.700 0.106 0.000 1.236 140 E HN 0.753 nan 8.360 nan 0.000 0.386 141 E N -0.302 119.603 120.200 -0.492 0.000 2.359 141 E HA 0.532 4.887 4.350 0.009 0.000 0.266 141 E C -0.131 176.324 176.600 -0.243 0.000 0.920 141 E CA -0.952 55.291 56.400 -0.260 0.000 0.788 141 E CB 1.581 31.167 29.700 -0.189 0.000 1.279 141 E HN 0.030 nan 8.360 nan 0.000 0.438 142 L N 1.917 123.099 121.223 -0.067 0.000 2.395 142 L HA 0.431 4.776 4.340 0.009 0.000 0.269 142 L C 0.154 177.108 176.870 0.141 0.000 1.133 142 L CA -0.408 54.497 54.840 0.108 0.000 0.812 142 L CB 0.257 42.474 42.059 0.262 0.000 1.125 142 L HN 0.259 nan 8.230 nan 0.000 0.452 143 R N 3.184 123.839 120.500 0.259 0.000 2.673 143 R HA 0.619 4.965 4.340 0.009 0.000 0.281 143 R C -1.106 175.405 176.300 0.351 0.000 0.991 143 R CA -0.727 55.535 56.100 0.270 0.000 0.896 143 R CB 2.286 32.659 30.300 0.121 0.000 1.201 143 R HN 0.507 nan 8.270 nan 0.000 0.457 144 I N 4.004 124.777 120.570 0.338 0.000 2.441 144 I HA 0.458 4.633 4.170 0.009 0.000 0.295 144 I C -0.456 175.733 176.117 0.120 0.000 0.994 144 I CA -0.955 60.492 61.300 0.247 0.000 1.144 144 I CB 1.455 39.577 38.000 0.203 0.000 1.314 144 I HN 0.372 nan 8.210 nan 0.000 0.445 145 L N 3.612 124.873 121.223 0.063 0.000 2.502 145 L HA 0.623 4.968 4.340 0.009 0.000 0.253 145 L C -1.156 175.687 176.870 -0.045 0.000 1.070 145 L CA -0.904 53.941 54.840 0.009 0.000 0.871 145 L CB 1.225 43.300 42.059 0.025 0.000 1.487 145 L HN 0.502 nan 8.230 nan 0.000 0.408 146 Q N 0.030 119.802 119.800 -0.048 0.000 2.257 146 Q HA 0.841 5.186 4.340 0.009 0.000 0.262 146 Q C -1.373 174.623 176.000 -0.008 0.000 0.997 146 Q CA -1.066 54.703 55.803 -0.057 0.000 0.873 146 Q CB 2.809 31.500 28.738 -0.078 0.000 1.312 146 Q HN 0.538 nan 8.270 nan 0.000 0.450 147 V N 1.950 121.887 119.914 0.038 0.000 2.487 147 V HA 0.249 4.374 4.120 0.009 0.000 0.298 147 V C -0.581 175.571 176.094 0.096 0.000 1.028 147 V CA -0.697 61.650 62.300 0.080 0.000 0.860 147 V CB 1.839 33.724 31.823 0.103 0.000 0.991 147 V HN 0.725 nan 8.190 nan 0.000 0.427 148 E N 3.748 123.972 120.200 0.039 0.000 2.277 148 E HA 0.472 4.827 4.350 0.009 0.000 0.274 148 E C 0.020 176.638 176.600 0.029 0.000 1.022 148 E CA -0.509 55.876 56.400 -0.026 0.000 0.853 148 E CB 1.382 31.041 29.700 -0.068 0.000 1.086 148 E HN 0.584 nan 8.360 nan 0.000 0.397 149 K N 0.438 120.779 120.400 -0.098 0.000 1.699 149 K HA -0.355 3.971 4.320 0.009 0.000 0.127 149 K C 0.917 177.717 176.600 0.334 0.000 1.157 149 K CA 2.053 58.361 56.287 0.035 0.000 0.341 149 K CB -0.735 31.891 32.500 0.210 0.000 0.645 149 K HN 0.723 nan 8.250 nan 0.000 0.848 150 H N 0.418 119.775 119.070 0.479 0.000 3.046 150 H HA 0.131 4.692 4.556 0.009 0.000 0.262 150 H C 0.498 175.844 175.328 0.030 0.000 1.044 150 H CA 0.364 56.532 56.048 0.200 0.000 1.209 150 H CB 0.287 29.921 29.762 -0.213 0.000 1.507 150 H HN 0.465 nan 8.280 nan 0.000 0.507 151 N N 0.314 119.134 118.700 0.199 0.000 2.475 151 N HA 0.082 4.828 4.740 0.009 0.000 0.272 151 N C -1.237 174.334 175.510 0.102 0.000 1.482 151 N CA 0.036 53.161 53.050 0.125 0.000 0.863 151 N CB 0.251 38.830 38.487 0.153 0.000 1.400 151 N HN -0.067 nan 8.380 nan 0.000 0.489 152 V N 1.252 121.218 119.914 0.086 0.000 2.638 152 V HA 0.456 4.582 4.120 0.009 0.000 0.306 152 V C 0.444 176.557 176.094 0.032 0.000 1.052 152 V CA -0.690 61.640 62.300 0.050 0.000 0.885 152 V CB 1.750 33.593 31.823 0.034 0.000 0.999 152 V HN 0.110 nan 8.190 nan 0.000 0.424 153 L N 1.839 123.073 121.223 0.019 0.000 3.803 153 L HA -0.124 4.221 4.340 0.009 0.000 0.407 153 L C 0.402 177.279 176.870 0.010 0.000 0.735 153 L CA 1.193 56.039 54.840 0.009 0.000 2.621 153 L CB -1.450 40.610 42.059 0.001 0.000 1.075 153 L HN 0.797 nan 8.230 nan 0.000 0.644 154 M N 0.843 120.452 119.600 0.015 0.000 2.245 154 M HA 0.464 4.949 4.480 0.009 0.000 0.344 154 M C 0.922 177.229 176.300 0.011 0.000 1.170 154 M CA 0.853 56.157 55.300 0.007 0.000 1.135 154 M CB 0.597 33.194 32.600 -0.005 0.000 1.574 154 M HN 0.389 nan 8.290 nan 0.000 0.452 155 T N 2.100 116.658 114.554 0.008 0.000 2.940 155 T HA 0.915 5.271 4.350 0.009 0.000 0.288 155 T C -0.131 174.574 174.700 0.009 0.000 1.045 155 T CA -0.713 61.389 62.100 0.003 0.000 1.018 155 T CB 1.077 69.938 68.868 -0.011 0.000 1.151 155 T HN 0.918 nan 8.240 nan 0.000 0.529 156 A N 0.045 122.866 122.820 0.001 0.000 2.346 156 A HA 0.656 4.982 4.320 0.009 0.000 0.252 156 A C 1.613 179.159 177.584 -0.063 0.000 1.089 156 A CA 0.378 52.420 52.037 0.009 0.000 0.797 156 A CB -1.046 17.962 19.000 0.013 0.000 1.047 156 A HN 2.352 nan 8.150 nan 0.000 0.494 157 G N -0.766 107.996 108.800 -0.063 0.000 4.526 157 G HA2 -0.194 3.772 3.960 0.009 0.000 0.217 157 G HA3 -0.194 3.772 3.960 0.009 0.000 0.217 157 G C 0.178 175.084 174.900 0.011 0.000 1.428 157 G CA 0.259 45.209 45.100 -0.249 0.000 0.928 157 G HN 1.167 nan 8.290 nan 0.000 0.639 158 L N 1.578 122.799 121.223 -0.003 0.000 2.640 158 L HA 0.341 4.687 4.340 0.009 0.000 0.280 158 L C 0.821 177.761 176.870 0.115 0.000 1.229 158 L CA 0.339 55.212 54.840 0.056 0.000 0.919 158 L CB 0.803 42.883 42.059 0.035 0.000 1.168 158 L HN 0.352 nan 8.230 nan 0.000 0.496 159 V N 6.782 126.803 119.914 0.178 0.000 2.311 159 V HA 0.290 4.415 4.120 0.009 0.000 0.275 159 V C -2.045 174.144 176.094 0.159 0.000 1.022 159 V CA -1.770 60.637 62.300 0.179 0.000 0.830 159 V CB 1.268 33.231 31.823 0.234 0.000 1.012 159 V HN 0.661 nan 8.190 nan 0.000 0.452 160 P HA 0.176 nan 4.420 nan 0.000 0.266 160 P C 0.807 178.164 177.300 0.096 0.000 1.215 160 P CA 0.219 63.370 63.100 0.084 0.000 0.763 160 P CB 0.506 32.199 31.700 -0.013 0.000 0.806 161 I N 1.021 121.680 120.570 0.148 0.000 4.139 161 I HA 0.362 4.538 4.170 0.009 0.000 0.320 161 I C -0.108 176.092 176.117 0.139 0.000 1.290 161 I CA 0.272 61.652 61.300 0.133 0.000 1.253 161 I CB 0.401 38.494 38.000 0.155 0.000 1.122 161 I HN 0.071 nan 8.210 nan 0.000 0.421 162 L N 3.027 124.366 121.223 0.193 0.000 2.516 162 L HA 0.674 5.020 4.340 0.009 0.000 0.267 162 L C -0.916 176.149 176.870 0.326 0.000 0.957 162 L CA -0.794 54.171 54.840 0.209 0.000 0.860 162 L CB 1.937 44.091 42.059 0.158 0.000 1.265 162 L HN 0.118 nan 8.230 nan 0.000 0.403 163 V N 3.247 123.365 119.914 0.340 0.000 2.789 163 V HA 0.694 4.820 4.120 0.009 0.000 0.311 163 V C -0.948 175.395 176.094 0.416 0.000 1.073 163 V CA -0.675 61.843 62.300 0.363 0.000 0.921 163 V CB 1.888 33.815 31.823 0.174 0.000 1.009 163 V HN 0.832 nan 8.190 nan 0.000 0.426 164 I N 2.719 123.350 120.570 0.101 0.000 2.406 164 I HA 0.509 4.685 4.170 0.009 0.000 0.290 164 I C -0.847 175.050 176.117 -0.366 0.000 0.999 164 I CA -0.306 60.766 61.300 -0.381 0.000 1.124 164 I CB 1.604 38.810 38.000 -1.324 0.000 1.289 164 I HN 0.897 nan 8.210 nan 0.000 0.441 165 D N 6.783 126.711 120.400 -0.786 0.000 2.325 165 D HA 0.133 4.779 4.640 0.009 0.000 0.251 165 D C 0.513 176.498 176.300 -0.524 0.000 1.196 165 D CA -0.049 53.174 54.000 -1.294 0.000 0.866 165 D CB 1.457 41.159 40.800 -1.830 0.000 1.101 165 D HN 0.380 nan 8.370 nan 0.000 0.476 166 V N 1.830 121.470 119.914 -0.457 0.000 3.121 166 V HA 0.363 4.489 4.120 0.009 0.000 0.344 166 V C 0.218 176.234 176.094 -0.131 0.000 1.390 166 V CA -1.022 61.205 62.300 -0.122 0.000 1.177 166 V CB -1.101 30.638 31.823 -0.139 0.000 1.163 166 V HN 0.257 nan 8.190 nan 0.000 0.484 167 W N 1.547 122.474 121.300 -0.623 0.000 2.170 167 W HA 0.288 4.953 4.660 0.008 0.000 0.342 167 W C 1.627 177.691 176.519 -0.759 0.000 1.294 167 W CA 0.258 57.170 57.345 -0.721 0.000 1.246 167 W CB 0.387 29.169 29.460 -1.131 0.000 1.156 167 W HN 0.286 nan 8.180 nan 0.000 0.572 168 E N 0.532 120.425 120.200 -0.512 0.000 2.118 168 E HA -0.280 4.076 4.350 0.009 0.000 0.195 168 E C 1.903 178.102 176.600 -0.668 0.000 0.992 168 E CA 1.641 57.599 56.400 -0.736 0.000 0.804 168 E CB -0.327 29.109 29.700 -0.440 0.000 0.741 168 E HN 0.662 nan 8.360 nan 0.000 0.458 169 H N -0.726 118.126 119.070 -0.364 0.000 2.560 169 H HA 0.164 4.725 4.556 0.009 0.000 0.283 169 H C 1.618 176.708 175.328 -0.395 0.000 1.028 169 H CA 0.675 56.508 56.048 -0.359 0.000 1.221 169 H CB 0.056 29.485 29.762 -0.555 0.000 1.363 169 H HN 0.103 nan 8.280 nan 0.000 0.594 170 A N 0.704 123.280 122.820 -0.407 0.000 2.178 170 A HA 0.030 4.355 4.320 0.009 0.000 0.211 170 A C 1.372 178.848 177.584 -0.179 0.000 1.157 170 A CA 0.567 52.462 52.037 -0.238 0.000 0.780 170 A CB -0.363 18.486 19.000 -0.251 0.000 0.828 170 A HN 0.717 nan 8.150 nan 0.000 0.476 171 Y N -7.294 112.826 120.300 -0.299 0.000 2.449 171 Y HA 0.300 4.856 4.550 0.009 0.000 0.278 171 Y C 1.592 177.516 175.900 0.039 0.000 1.066 171 Y CA -0.416 57.527 58.100 -0.263 0.000 1.166 171 Y CB -0.248 37.701 38.460 -0.851 0.000 1.346 171 Y HN -0.011 nan 8.280 nan 0.000 0.562 172 Y N 1.911 121.991 120.300 -0.367 0.000 2.151 172 Y HA -0.211 4.344 4.550 0.010 0.000 0.284 172 Y C 2.087 177.995 175.900 0.013 0.000 1.166 172 Y CA 2.377 60.383 58.100 -0.157 0.000 1.163 172 Y CB -0.172 38.126 38.460 -0.270 0.000 0.974 172 Y HN 0.222 nan 8.280 nan 0.000 0.511 173 L N -0.398 120.923 121.223 0.163 0.000 2.127 173 L HA -0.271 4.075 4.340 0.009 0.000 0.211 173 L C 2.482 179.376 176.870 0.041 0.000 1.089 173 L CA 1.877 56.788 54.840 0.118 0.000 0.757 173 L CB -0.386 41.741 42.059 0.113 0.000 0.899 173 L HN 0.350 nan 8.230 nan 0.000 0.434 174 Q N -1.261 118.556 119.800 0.028 0.000 2.274 174 Q HA -0.085 4.260 4.340 0.009 0.000 0.198 174 Q C 1.706 177.559 176.000 -0.246 0.000 0.955 174 Q CA 0.748 56.472 55.803 -0.131 0.000 0.859 174 Q CB 0.142 28.769 28.738 -0.185 0.000 0.956 174 Q HN 0.437 nan 8.270 nan 0.000 0.516 175 Y N 0.783 121.113 120.300 0.049 0.000 2.462 175 Y HA 0.139 4.695 4.550 0.009 0.000 0.261 175 Y C 0.538 176.369 175.900 -0.114 0.000 1.146 175 Y CA -0.213 57.907 58.100 0.032 0.000 1.283 175 Y CB 0.609 39.144 38.460 0.124 0.000 1.090 175 Y HN -0.025 nan 8.280 nan 0.000 0.526 176 K N 0.091 120.356 120.400 -0.225 0.000 1.844 176 K HA -0.335 3.990 4.320 0.009 0.000 0.160 176 K C 0.920 176.997 176.600 -0.871 0.000 1.448 176 K CA 1.631 57.410 56.287 -0.846 0.000 0.446 176 K CB -1.709 30.551 32.500 -0.400 0.000 0.635 176 K HN 0.489 nan 8.250 nan 0.000 0.848 177 N N 2.325 120.751 118.700 -0.457 0.000 2.550 177 N HA -0.119 4.627 4.740 0.009 0.000 0.186 177 N C 0.193 175.730 175.510 0.046 0.000 1.110 177 N CA 0.940 53.969 53.050 -0.035 0.000 0.912 177 N CB -0.165 38.356 38.487 0.058 0.000 0.968 177 N HN 0.387 nan 8.380 nan 0.000 0.448 178 D N 1.733 122.145 120.400 0.021 0.000 2.688 178 D HA 0.055 4.701 4.640 0.009 0.000 0.228 178 D C 1.253 177.500 176.300 -0.088 0.000 1.116 178 D CA -0.286 53.727 54.000 0.021 0.000 1.023 178 D CB -0.039 40.813 40.800 0.087 0.000 1.100 178 D HN 0.187 nan 8.370 nan 0.000 0.487 179 R N 1.172 121.526 120.500 -0.243 0.000 2.127 179 R HA -0.121 4.224 4.340 0.009 0.000 0.238 179 R C 1.886 177.989 176.300 -0.327 0.000 1.134 179 R CA 1.527 57.272 56.100 -0.592 0.000 0.975 179 R CB -0.201 29.783 30.300 -0.527 0.000 0.865 179 R HN 0.406 nan 8.270 nan 0.000 0.447 180 G N -0.427 108.266 108.800 -0.179 0.000 2.446 180 G HA2 -0.254 3.712 3.960 0.009 0.000 0.217 180 G HA3 -0.254 3.712 3.960 0.009 0.000 0.217 180 G C 1.417 176.255 174.900 -0.103 0.000 1.168 180 G CA 0.947 45.978 45.100 -0.116 0.000 0.771 180 G HN 0.344 nan 8.290 nan 0.000 0.551 181 S N -0.402 115.251 115.700 -0.078 0.000 2.383 181 S HA -0.077 4.399 4.470 0.009 0.000 0.227 181 S C 1.918 176.351 174.600 -0.277 0.000 1.026 181 S CA 1.026 59.208 58.200 -0.031 0.000 0.981 181 S CB -0.373 62.926 63.200 0.165 0.000 0.818 181 S HN 0.547 nan 8.310 nan 0.000 0.472 182 Y N 2.770 122.579 120.300 -0.819 0.000 2.097 182 Y HA -0.183 4.373 4.550 0.009 0.000 0.282 182 Y C 2.100 177.765 175.900 -0.391 0.000 1.152 182 Y CA 1.217 58.663 58.100 -1.090 0.000 1.136 182 Y CB -0.850 37.015 38.460 -0.992 0.000 0.975 182 Y HN 0.028 nan 8.280 nan 0.000 0.498 183 V N 1.022 120.606 119.914 -0.550 0.000 2.343 183 V HA -0.268 3.857 4.120 0.009 0.000 0.247 183 V C 2.457 178.529 176.094 -0.037 0.000 1.051 183 V CA 2.238 64.270 62.300 -0.446 0.000 1.036 183 V CB -0.654 31.005 31.823 -0.274 0.000 0.654 183 V HN 0.383 nan 8.190 nan 0.000 0.451 184 E N 0.278 120.517 120.200 0.065 0.000 2.085 184 E HA -0.217 4.138 4.350 0.009 0.000 0.194 184 E C 2.023 178.780 176.600 0.263 0.000 0.994 184 E CA 1.514 58.066 56.400 0.253 0.000 0.801 184 E CB -0.532 29.249 29.700 0.134 0.000 0.743 184 E HN 0.715 nan 8.360 nan 0.000 0.453 185 N N -0.513 118.261 118.700 0.123 0.000 2.354 185 N HA -0.125 4.621 4.740 0.009 0.000 0.179 185 N C 1.572 177.101 175.510 0.033 0.000 1.021 185 N CA 0.382 53.527 53.050 0.159 0.000 0.887 185 N CB -0.134 38.583 38.487 0.383 0.000 0.974 185 N HN 0.190 nan 8.380 nan 0.000 0.437 186 W N 0.725 121.871 121.300 -0.257 0.000 2.374 186 W HA -0.136 4.530 4.660 0.010 0.000 0.288 186 W C 0.758 177.085 176.519 -0.320 0.000 1.218 186 W CA 0.869 58.005 57.345 -0.349 0.000 1.245 186 W CB -0.456 28.628 29.460 -0.627 0.000 1.126 186 W HN 0.126 nan 8.180 nan 0.000 0.545 187 W N 0.969 122.142 121.300 -0.212 0.000 2.387 187 W HA -0.199 4.467 4.660 0.010 0.000 0.272 187 W C 1.924 178.193 176.519 -0.418 0.000 1.224 187 W CA 1.080 58.212 57.345 -0.355 0.000 1.210 187 W CB -0.725 28.720 29.460 -0.026 0.000 1.125 187 W HN -0.124 nan 8.180 nan 0.000 0.572 188 N N -0.046 118.466 118.700 -0.313 0.000 2.467 188 N HA -0.057 4.688 4.740 0.009 0.000 0.184 188 N C 1.396 176.617 175.510 -0.481 0.000 1.106 188 N CA 1.409 54.163 53.050 -0.493 0.000 0.892 188 N CB 0.035 37.873 38.487 -1.082 0.000 0.969 188 N HN 0.256 nan 8.380 nan 0.000 0.454 189 V N -2.857 116.751 119.914 -0.509 0.000 3.380 189 V HA 0.287 4.413 4.120 0.009 0.000 0.307 189 V C 0.608 176.370 176.094 -0.553 0.000 1.434 189 V CA -0.336 61.714 62.300 -0.417 0.000 1.075 189 V CB -0.138 31.519 31.823 -0.277 0.000 0.954 189 V HN -0.260 nan 8.190 nan 0.000 0.444 190 V N 3.284 122.740 119.914 -0.763 0.000 2.529 190 V HA 0.143 4.269 4.120 0.009 0.000 0.292 190 V C 0.745 176.431 176.094 -0.680 0.000 1.028 190 V CA 0.482 62.209 62.300 -0.955 0.000 1.074 190 V CB 0.472 31.481 31.823 -1.357 0.000 0.958 190 V HN 0.639 nan 8.190 nan 0.000 0.481 191 N N 4.535 122.925 118.700 -0.516 0.000 2.807 191 N HA 0.126 4.872 4.740 0.009 0.000 0.259 191 N C 0.583 175.966 175.510 -0.212 0.000 1.149 191 N CA -0.176 52.715 53.050 -0.266 0.000 1.042 191 N CB 0.014 38.421 38.487 -0.133 0.000 1.367 191 N HN 0.699 nan 8.380 nan 0.000 0.516 192 W N 1.010 122.270 121.300 -0.068 0.000 2.392 192 W HA -0.123 4.543 4.660 0.009 0.000 0.279 192 W C 1.834 178.332 176.519 -0.036 0.000 1.225 192 W CA 0.202 57.517 57.345 -0.049 0.000 1.233 192 W CB 0.157 29.576 29.460 -0.069 0.000 1.122 192 W HN 0.481 nan 8.180 nan 0.000 0.561 193 D N 0.357 120.857 120.400 0.167 0.000 2.117 193 D HA -0.259 4.387 4.640 0.009 0.000 0.197 193 D C 1.600 177.943 176.300 0.072 0.000 0.987 193 D CA 1.969 56.026 54.000 0.096 0.000 0.829 193 D CB -0.246 40.589 40.800 0.058 0.000 0.961 193 D HN 0.138 nan 8.370 nan 0.000 0.460 194 D N -1.025 119.403 120.400 0.047 0.000 2.097 194 D HA -0.140 4.506 4.640 0.009 0.000 0.195 194 D C 2.039 178.368 176.300 0.048 0.000 0.989 194 D CA 1.555 55.575 54.000 0.033 0.000 0.827 194 D CB 0.064 40.871 40.800 0.011 0.000 0.966 194 D HN 0.129 nan 8.370 nan 0.000 0.456 195 V N 0.259 120.213 119.914 0.067 0.000 2.343 195 V HA -0.200 3.926 4.120 0.009 0.000 0.247 195 V C 2.403 178.577 176.094 0.134 0.000 1.051 195 V CA 1.997 64.367 62.300 0.118 0.000 1.036 195 V CB -0.771 31.173 31.823 0.201 0.000 0.654 195 V HN 0.264 nan 8.190 nan 0.000 0.451 196 E N 0.880 121.164 120.200 0.141 0.000 2.077 196 E HA -0.217 4.139 4.350 0.009 0.000 0.193 196 E C 2.145 178.769 176.600 0.040 0.000 0.989 196 E CA 1.605 58.058 56.400 0.087 0.000 0.800 196 E CB -0.270 29.475 29.700 0.075 0.000 0.746 196 E HN 0.544 nan 8.360 nan 0.000 0.452 197 K N -0.234 120.188 120.400 0.037 0.000 2.097 197 K HA -0.072 4.254 4.320 0.009 0.000 0.206 197 K C 2.381 178.982 176.600 0.001 0.000 1.049 197 K CA 1.342 57.638 56.287 0.015 0.000 0.933 197 K CB -0.086 32.425 32.500 0.019 0.000 0.717 197 K HN 0.054 nan 8.250 nan 0.000 0.442 198 R N 0.429 120.937 120.500 0.014 0.000 2.075 198 R HA -0.105 4.240 4.340 0.009 0.000 0.232 198 R C 2.318 178.595 176.300 -0.039 0.000 1.126 198 R CA 0.961 57.062 56.100 0.002 0.000 0.963 198 R CB -0.387 29.931 30.300 0.030 0.000 0.858 198 R HN 0.095 nan 8.270 nan 0.000 0.435 199 L N 1.724 122.930 121.223 -0.028 0.000 2.046 199 L HA -0.142 4.204 4.340 0.009 0.000 0.208 199 L C 1.729 178.490 176.870 -0.181 0.000 1.077 199 L CA 1.815 56.593 54.840 -0.103 0.000 0.747 199 L CB -0.335 41.716 42.059 -0.014 0.000 0.896 199 L HN 0.119 nan 8.230 nan 0.000 0.432 200 E N -0.991 119.151 120.200 -0.097 0.000 2.077 200 E HA -0.243 4.113 4.350 0.009 0.000 0.193 200 E C 2.121 178.654 176.600 -0.112 0.000 0.989 200 E CA 1.259 57.604 56.400 -0.093 0.000 0.800 200 E CB -0.137 29.536 29.700 -0.045 0.000 0.746 200 E HN 0.548 nan 8.360 nan 0.000 0.452 201 Q N 0.008 119.752 119.800 -0.092 0.000 2.124 201 Q HA -0.134 4.212 4.340 0.009 0.000 0.202 201 Q C 2.146 178.068 176.000 -0.131 0.000 0.977 201 Q CA 1.440 57.194 55.803 -0.081 0.000 0.850 201 Q CB -0.338 28.374 28.738 -0.044 0.000 0.901 201 Q HN 0.269 nan 8.270 nan 0.000 0.429 202 A N 0.587 123.267 122.820 -0.234 0.000 1.897 202 A HA -0.077 4.249 4.320 0.009 0.000 0.215 202 A C 2.274 179.520 177.584 -0.563 0.000 1.181 202 A CA 0.759 52.563 52.037 -0.387 0.000 0.620 202 A CB -0.639 18.025 19.000 -0.560 0.000 0.821 202 A HN 0.294 nan 8.150 nan 0.000 0.443 203 L N -0.007 120.856 121.223 -0.601 0.000 2.079 203 L HA -0.218 4.128 4.340 0.009 0.000 0.210 203 L C 2.078 178.883 176.870 -0.108 0.000 1.081 203 L CA 1.245 55.881 54.840 -0.340 0.000 0.752 203 L CB -0.448 41.491 42.059 -0.200 0.000 0.896 203 L HN 0.373 nan 8.230 nan 0.000 0.433 204 N N -0.454 118.186 118.700 -0.099 0.000 2.376 204 N HA -0.068 4.678 4.740 0.009 0.000 0.177 204 N C 1.234 176.737 175.510 -0.013 0.000 1.024 204 N CA 1.030 54.058 53.050 -0.037 0.000 0.893 204 N CB -0.068 38.397 38.487 -0.036 0.000 0.980 204 N HN 0.463 nan 8.380 nan 0.000 0.439 205 N N -0.369 118.319 118.700 -0.021 0.000 2.382 205 N HA 0.229 4.975 4.740 0.009 0.000 0.200 205 N C 1.499 177.039 175.510 0.049 0.000 1.122 205 N CA 0.290 53.344 53.050 0.007 0.000 0.870 205 N CB 0.450 38.934 38.487 -0.004 0.000 1.176 205 N HN 0.023 nan 8.380 nan 0.000 0.474 206 A N 1.879 124.754 122.820 0.093 0.000 1.845 206 A HA -0.164 4.162 4.320 0.009 0.000 0.215 206 A C 1.998 179.747 177.584 0.276 0.000 1.195 206 A CA 1.496 53.667 52.037 0.224 0.000 0.616 206 A CB -0.515 18.716 19.000 0.385 0.000 0.832 206 A HN 0.161 nan 8.150 nan 0.000 0.443 207 K N -0.260 120.310 120.400 0.282 0.000 2.032 207 K HA -0.100 4.226 4.320 0.009 0.000 0.209 207 K C -1.107 175.591 176.600 0.163 0.000 1.048 207 K CA 1.544 57.975 56.287 0.238 0.000 0.927 207 K CB -0.766 31.852 32.500 0.198 0.000 0.712 207 K HN 0.380 nan 8.250 nan 0.000 0.441 208 P HA -0.111 nan 4.420 nan 0.000 0.244 208 P C 0.749 178.052 177.300 0.006 0.000 1.211 208 P CA 0.681 63.812 63.100 0.053 0.000 0.760 208 P CB 0.152 31.873 31.700 0.037 0.000 0.961 209 L N -1.912 119.299 121.223 -0.020 0.000 2.408 209 L HA 0.170 4.515 4.340 0.009 0.000 0.215 209 L C 1.197 177.831 176.870 -0.393 0.000 1.081 209 L CA 1.280 55.989 54.840 -0.218 0.000 0.840 209 L CB -0.306 41.578 42.059 -0.291 0.000 1.002 209 L HN -0.185 nan 8.230 nan 0.000 0.468 210 Y N -2.060 118.269 120.300 0.048 0.000 2.682 210 Y HA 0.259 4.814 4.550 0.008 0.000 0.251 210 Y C 1.467 177.387 175.900 0.033 0.000 1.172 210 Y CA -0.397 57.726 58.100 0.039 0.000 1.186 210 Y CB 0.068 38.552 38.460 0.039 0.000 1.216 210 Y HN -0.023 nan 8.280 nan 0.000 0.540 211 L N -0.313 120.986 121.223 0.126 0.000 1.925 211 L HA -0.125 4.220 4.340 0.009 0.000 0.214 211 L C 0.283 177.195 176.870 0.070 0.000 1.091 211 L CA 0.950 55.845 54.840 0.092 0.000 0.768 211 L CB -0.359 41.738 42.059 0.064 0.000 0.887 211 L HN 0.190 nan 8.230 nan 0.000 0.433 212 L N 0.271 121.522 121.223 0.047 0.000 3.639 212 L HA -0.161 4.185 4.340 0.009 0.000 0.648 212 L C -1.707 175.183 176.870 0.033 0.000 1.130 212 L CA -0.319 54.542 54.840 0.036 0.000 1.057 212 L CB -2.115 39.967 42.059 0.039 0.000 1.428 212 L HN 0.340 nan 8.230 nan 0.000 0.829 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.115 63.100 0.025 0.000 0.800 213 P CB 0.000 31.713 31.700 0.022 0.000 0.726