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 3ak3_1_B 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 V N -0.897 119.019 119.914 0.003 0.000 3.426 2 V HA 0.545 4.659 4.120 -0.011 0.000 0.271 2 V C 0.747 176.835 176.094 -0.010 0.000 1.530 2 V CA 0.835 63.128 62.300 -0.012 0.000 1.021 2 V CB 0.110 31.918 31.823 -0.024 0.000 0.824 2 V HN 1.071 nan 8.190 nan 0.000 0.432 3 S N 0.923 116.638 115.700 0.025 0.000 4.145 3 S HA -0.181 4.283 4.470 -0.011 0.000 0.625 3 S C -0.225 174.449 174.600 0.124 0.000 1.885 3 S CA 0.943 59.195 58.200 0.086 0.000 4.225 3 S CB -1.367 61.907 63.200 0.123 0.000 0.204 3 S HN 1.648 nan 8.310 nan 0.000 0.483 4 F N 2.391 122.324 119.950 -0.028 0.000 2.546 4 F HA 0.857 5.378 4.527 -0.011 0.000 0.320 4 F C -0.605 175.157 175.800 -0.065 0.000 1.076 4 F CA -1.084 56.889 58.000 -0.046 0.000 0.928 4 F CB 1.243 40.216 39.000 -0.044 0.000 1.189 4 F HN 0.266 nan 8.300 nan 0.000 0.465 5 K N 3.217 123.578 120.400 -0.065 0.000 2.234 5 K HA 0.378 4.692 4.320 -0.011 0.000 0.282 5 K C -0.432 176.063 176.600 -0.174 0.000 1.039 5 K CA -0.670 55.505 56.287 -0.188 0.000 0.928 5 K CB 0.916 33.360 32.500 -0.094 0.000 1.039 5 K HN 0.580 nan 8.250 nan 0.000 0.470 6 R N 1.868 122.213 120.500 -0.258 0.000 2.539 6 R HA 0.148 4.482 4.340 -0.011 0.000 0.275 6 R C -0.694 175.506 176.300 -0.165 0.000 1.077 6 R CA 0.052 56.096 56.100 -0.095 0.000 1.097 6 R CB 0.225 30.486 30.300 -0.065 0.000 1.018 6 R HN 0.430 nan 8.270 nan 0.000 0.483 7 Y N 0.611 121.036 120.300 0.208 0.000 2.301 7 Y HA 0.259 4.802 4.550 -0.011 0.000 0.328 7 Y C 0.539 176.437 175.900 -0.004 0.000 1.242 7 Y CA 0.031 58.192 58.100 0.102 0.000 1.323 7 Y CB 0.972 39.417 38.460 -0.024 0.000 1.266 7 Y HN 0.392 nan 8.280 nan 0.000 0.527 8 E N 1.434 121.723 120.200 0.148 0.000 2.317 8 E HA 0.324 4.667 4.350 -0.011 0.000 0.270 8 E C -1.710 174.906 176.600 0.026 0.000 0.885 8 E CA -1.306 55.127 56.400 0.056 0.000 0.760 8 E CB 2.573 32.317 29.700 0.073 0.000 1.227 8 E HN 0.362 nan 8.360 nan 0.000 0.434 9 L N 4.515 125.702 121.223 -0.061 0.000 2.361 9 L HA 0.259 4.592 4.340 -0.011 0.000 0.278 9 L C -2.203 174.673 176.870 0.011 0.000 1.113 9 L CA -1.152 53.606 54.840 -0.136 0.000 0.849 9 L CB 0.135 42.047 42.059 -0.245 0.000 1.155 9 L HN 0.330 nan 8.230 nan 0.000 0.452 10 P HA 0.308 nan 4.420 nan 0.000 0.275 10 P C -2.784 174.609 177.300 0.155 0.000 1.228 10 P CA -1.386 61.801 63.100 0.145 0.000 0.786 10 P CB 0.085 31.917 31.700 0.219 0.000 0.927 11 P HA 0.143 nan 4.420 nan 0.000 0.272 11 P C 0.189 177.283 177.300 -0.343 0.000 1.230 11 P CA -0.104 62.933 63.100 -0.106 0.000 0.788 11 P CB 0.703 32.332 31.700 -0.118 0.000 0.949 12 L N 2.821 123.591 121.223 -0.755 0.000 2.473 12 L HA 0.085 4.419 4.340 -0.011 0.000 0.268 12 L C -1.070 175.368 176.870 -0.719 0.000 1.215 12 L CA -1.358 52.921 54.840 -0.935 0.000 0.823 12 L CB -0.163 41.151 42.059 -1.241 0.000 1.099 12 L HN 0.309 nan 8.230 nan 0.000 0.483 13 P HA 0.061 nan 4.420 nan 0.000 0.253 13 P C -1.354 175.719 177.300 -0.378 0.000 1.260 13 P CA 0.525 63.322 63.100 -0.505 0.000 0.800 13 P CB 0.085 31.600 31.700 -0.308 0.000 1.162 14 Y N -3.731 116.455 120.300 -0.190 0.000 2.713 14 Y HA 0.393 4.936 4.550 -0.011 0.000 0.335 14 Y C -0.505 175.244 175.900 -0.251 0.000 1.222 14 Y CA -2.269 55.733 58.100 -0.164 0.000 1.061 14 Y CB -0.266 38.131 38.460 -0.105 0.000 1.314 14 Y HN -0.330 nan 8.280 nan 0.000 0.453 15 N N 0.079 118.813 118.700 0.057 0.000 2.416 15 N HA 0.020 4.754 4.740 -0.011 0.000 0.246 15 N C -0.169 175.349 175.510 0.013 0.000 1.260 15 N CA -0.256 52.768 53.050 -0.043 0.000 0.897 15 N CB 0.553 39.054 38.487 0.024 0.000 1.110 15 N HN 0.605 nan 8.380 nan 0.000 0.439 16 Y N 0.512 120.849 120.300 0.061 0.000 2.256 16 Y HA -0.166 4.379 4.550 -0.008 0.000 0.288 16 Y C 1.944 177.899 175.900 0.091 0.000 1.155 16 Y CA 1.024 59.165 58.100 0.067 0.000 1.203 16 Y CB -0.308 38.175 38.460 0.038 0.000 0.980 16 Y HN 0.643 nan 8.280 nan 0.000 0.530 17 N N -0.265 118.558 118.700 0.204 0.000 2.322 17 N HA 0.115 4.848 4.740 -0.011 0.000 0.194 17 N C 1.289 176.845 175.510 0.077 0.000 1.126 17 N CA 0.733 53.862 53.050 0.132 0.000 0.845 17 N CB -0.422 38.124 38.487 0.099 0.000 0.976 17 N HN 0.175 nan 8.380 nan 0.000 0.475 18 A N 0.501 123.357 122.820 0.060 0.000 2.066 18 A HA 0.127 4.440 4.320 -0.011 0.000 0.218 18 A C 1.858 179.385 177.584 -0.096 0.000 1.157 18 A CA 0.497 52.519 52.037 -0.024 0.000 0.670 18 A CB -0.379 18.603 19.000 -0.030 0.000 0.804 18 A HN 0.325 nan 8.150 nan 0.000 0.453 19 L N -0.147 121.034 121.223 -0.071 0.000 2.628 19 L HA 0.145 4.478 4.340 -0.011 0.000 0.229 19 L C 0.076 177.009 176.870 0.104 0.000 1.137 19 L CA -0.266 54.562 54.840 -0.020 0.000 0.909 19 L CB -0.239 41.812 42.059 -0.014 0.000 1.137 19 L HN 0.352 nan 8.230 nan 0.000 0.470 20 E N 2.099 122.333 120.200 0.057 0.000 2.398 20 E HA 0.022 4.365 4.350 -0.011 0.000 0.263 20 E C -1.347 175.200 176.600 -0.088 0.000 1.046 20 E CA -1.290 55.112 56.400 0.004 0.000 0.908 20 E CB 0.777 30.479 29.700 0.003 0.000 0.963 20 E HN 0.001 nan 8.360 nan 0.000 0.431 21 P HA -0.078 nan 4.420 nan 0.000 0.245 21 P C 0.340 177.479 177.300 -0.270 0.000 1.206 21 P CA 0.901 63.801 63.100 -0.333 0.000 0.781 21 P CB 0.156 31.594 31.700 -0.435 0.000 0.994 22 Y N 0.697 121.089 120.300 0.153 0.000 2.263 22 Y HA 0.081 4.624 4.550 -0.011 0.000 0.292 22 Y C 1.598 177.732 175.900 0.389 0.000 1.130 22 Y CA 0.532 58.788 58.100 0.259 0.000 1.179 22 Y CB -0.197 38.372 38.460 0.181 0.000 0.998 22 Y HN -0.176 nan 8.280 nan 0.000 0.532 23 I N 1.526 122.350 120.570 0.422 0.000 2.468 23 I HA 0.239 4.402 4.170 -0.011 0.000 0.285 23 I C -0.516 175.767 176.117 0.277 0.000 1.039 23 I CA -1.170 60.390 61.300 0.433 0.000 1.074 23 I CB 1.650 39.958 38.000 0.514 0.000 1.228 23 I HN -0.036 nan 8.210 nan 0.000 0.436 24 I N 1.720 122.425 120.570 0.223 0.000 2.836 24 I HA 0.163 4.327 4.170 -0.011 0.000 0.285 24 I C 1.303 177.523 176.117 0.171 0.000 1.174 24 I CA -0.123 61.263 61.300 0.144 0.000 1.405 24 I CB 0.753 38.805 38.000 0.087 0.000 1.385 24 I HN 0.782 nan 8.210 nan 0.000 0.594 25 E N 2.522 122.804 120.200 0.136 0.000 2.097 25 E HA -0.312 4.031 4.350 -0.011 0.000 0.196 25 E C 1.824 178.495 176.600 0.118 0.000 1.000 25 E CA 2.186 58.675 56.400 0.148 0.000 0.804 25 E CB 0.047 29.814 29.700 0.112 0.000 0.740 25 E HN 0.887 nan 8.360 nan 0.000 0.454 26 E N 0.221 120.474 120.200 0.089 0.000 2.051 26 E HA -0.200 4.144 4.350 -0.011 0.000 0.192 26 E C 2.210 178.872 176.600 0.103 0.000 0.991 26 E CA 1.331 57.768 56.400 0.062 0.000 0.799 26 E CB -0.120 29.611 29.700 0.052 0.000 0.748 26 E HN 0.345 nan 8.360 nan 0.000 0.449 27 I N 0.599 121.265 120.570 0.160 0.000 2.127 27 I HA -0.318 3.846 4.170 -0.011 0.000 0.241 27 I C 2.516 178.829 176.117 0.327 0.000 1.075 27 I CA 0.918 62.354 61.300 0.226 0.000 1.334 27 I CB -0.296 37.857 38.000 0.255 0.000 1.040 27 I HN 0.281 nan 8.210 nan 0.000 0.405 28 M N 0.371 120.179 119.600 0.346 0.000 2.108 28 M HA -0.224 4.250 4.480 -0.011 0.000 0.261 28 M C 2.203 178.671 176.300 0.280 0.000 1.066 28 M CA 1.766 57.314 55.300 0.412 0.000 1.107 28 M CB -1.207 31.651 32.600 0.430 0.000 1.356 28 M HN 0.207 nan 8.290 nan 0.000 0.406 29 K N 0.193 120.594 120.400 0.001 0.000 2.001 29 K HA -0.071 4.243 4.320 -0.011 0.000 0.208 29 K C 2.148 178.689 176.600 -0.098 0.000 1.048 29 K CA 1.113 57.159 56.287 -0.402 0.000 0.932 29 K CB -0.324 31.904 32.500 -0.455 0.000 0.715 29 K HN 0.277 nan 8.250 nan 0.000 0.437 30 L N -0.221 121.029 121.223 0.044 0.000 2.046 30 L HA -0.226 4.108 4.340 -0.011 0.000 0.208 30 L C 2.577 179.627 176.870 0.301 0.000 1.077 30 L CA 1.417 56.325 54.840 0.113 0.000 0.747 30 L CB -0.534 41.609 42.059 0.140 0.000 0.896 30 L HN 0.376 nan 8.230 nan 0.000 0.432 31 H N -1.604 117.641 119.070 0.292 0.000 2.353 31 H HA -0.221 4.328 4.556 -0.011 0.000 0.300 31 H C 2.410 178.013 175.328 0.459 0.000 1.090 31 H CA 1.666 57.958 56.048 0.406 0.000 1.327 31 H CB 0.251 30.370 29.762 0.596 0.000 1.383 31 H HN 0.371 nan 8.280 nan 0.000 0.508 32 H N 0.224 119.477 119.070 0.305 0.000 2.329 32 H HA -0.042 4.508 4.556 -0.009 0.000 0.306 32 H C 1.937 177.329 175.328 0.106 0.000 1.062 32 H CA 1.161 57.293 56.048 0.139 0.000 1.364 32 H CB 0.377 30.071 29.762 -0.112 0.000 1.409 32 H HN 0.487 nan 8.280 nan 0.000 0.519 33 Q N -0.208 119.560 119.800 -0.055 0.000 2.230 33 Q HA -0.048 4.286 4.340 -0.011 0.000 0.202 33 Q C 1.901 177.805 176.000 -0.159 0.000 0.963 33 Q CA 0.669 56.372 55.803 -0.167 0.000 0.866 33 Q CB 0.552 29.223 28.738 -0.111 0.000 0.931 33 Q HN 0.276 nan 8.270 nan 0.000 0.452 34 K N -0.648 119.678 120.400 -0.124 0.000 2.267 34 K HA 0.089 4.402 4.320 -0.011 0.000 0.213 34 K C 1.933 178.350 176.600 -0.305 0.000 1.060 34 K CA 0.565 56.719 56.287 -0.222 0.000 0.935 34 K CB -0.192 32.144 32.500 -0.273 0.000 1.096 34 K HN 0.232 nan 8.250 nan 0.000 0.468 35 H N 0.135 119.077 119.070 -0.213 0.000 2.299 35 H HA -0.103 4.449 4.556 -0.006 0.000 0.302 35 H C 2.191 177.148 175.328 -0.618 0.000 1.078 35 H CA 1.729 57.514 56.048 -0.437 0.000 1.323 35 H CB -0.228 29.287 29.762 -0.411 0.000 1.381 35 H HN 0.422 nan 8.280 nan 0.000 0.498 36 H N 0.521 119.453 119.070 -0.229 0.000 2.321 36 H HA -0.141 4.408 4.556 -0.012 0.000 0.300 36 H C 2.370 177.597 175.328 -0.169 0.000 1.087 36 H CA 0.975 56.947 56.048 -0.127 0.000 1.319 36 H CB 0.281 30.178 29.762 0.226 0.000 1.379 36 H HN 0.159 nan 8.280 nan 0.000 0.501 37 N N -0.270 118.348 118.700 -0.137 0.000 2.137 37 N HA -0.139 4.595 4.740 -0.011 0.000 0.190 37 N C 1.739 177.153 175.510 -0.160 0.000 1.017 37 N CA 2.015 54.949 53.050 -0.194 0.000 0.859 37 N CB -0.338 38.024 38.487 -0.209 0.000 1.002 37 N HN 0.260 nan 8.380 nan 0.000 0.428 38 T N -0.461 113.945 114.554 -0.246 0.000 2.788 38 T HA -0.118 4.225 4.350 -0.011 0.000 0.268 38 T C 1.179 175.803 174.700 -0.127 0.000 1.044 38 T CA 1.275 63.240 62.100 -0.226 0.000 1.139 38 T CB -0.405 68.274 68.868 -0.316 0.000 0.867 38 T HN 0.297 nan 8.240 nan 0.000 0.454 39 Y N 0.955 121.260 120.300 0.008 0.000 2.200 39 Y HA -0.025 4.520 4.550 -0.007 0.000 0.290 39 Y C 2.565 178.434 175.900 -0.053 0.000 1.137 39 Y CA -0.356 57.733 58.100 -0.017 0.000 1.163 39 Y CB -1.340 37.067 38.460 -0.088 0.000 0.988 39 Y HN 0.008 nan 8.280 nan 0.000 0.518 40 V N 0.557 120.500 119.914 0.048 0.000 2.287 40 V HA -0.327 3.786 4.120 -0.011 0.000 0.248 40 V C 2.221 178.334 176.094 0.031 0.000 1.053 40 V CA 2.105 64.343 62.300 -0.104 0.000 1.027 40 V CB -0.595 31.106 31.823 -0.202 0.000 0.646 40 V HN 0.379 nan 8.190 nan 0.000 0.447 41 K N 0.106 120.523 120.400 0.028 0.000 2.057 41 K HA -0.109 4.205 4.320 -0.011 0.000 0.207 41 K C 2.252 178.916 176.600 0.107 0.000 1.049 41 K CA 1.465 57.789 56.287 0.061 0.000 0.931 41 K CB -0.635 31.878 32.500 0.022 0.000 0.714 41 K HN 0.567 nan 8.250 nan 0.000 0.440 42 G N 1.175 110.047 108.800 0.121 0.000 2.402 42 G HA2 -0.226 3.728 3.960 -0.011 0.000 0.216 42 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.216 42 G C 1.635 176.646 174.900 0.185 0.000 1.162 42 G CA 0.872 46.069 45.100 0.162 0.000 0.777 42 G HN 0.342 nan 8.290 nan 0.000 0.539 43 A N 1.345 124.273 122.820 0.180 0.000 1.873 43 A HA -0.074 4.239 4.320 -0.011 0.000 0.215 43 A C 2.281 180.070 177.584 0.343 0.000 1.186 43 A CA 1.830 54.013 52.037 0.243 0.000 0.616 43 A CB -0.450 18.600 19.000 0.083 0.000 0.823 43 A HN 0.326 nan 8.150 nan 0.000 0.442 44 N N 0.526 119.426 118.700 0.333 0.000 2.166 44 N HA -0.099 4.635 4.740 -0.011 0.000 0.186 44 N C 1.824 177.437 175.510 0.172 0.000 1.019 44 N CA 1.523 54.763 53.050 0.316 0.000 0.856 44 N CB -0.556 38.138 38.487 0.344 0.000 0.993 44 N HN 0.476 nan 8.380 nan 0.000 0.426 45 A N 0.783 123.694 122.820 0.153 0.000 1.930 45 A HA 0.083 4.396 4.320 -0.011 0.000 0.217 45 A C 2.338 179.963 177.584 0.069 0.000 1.175 45 A CA 1.714 53.818 52.037 0.111 0.000 0.627 45 A CB -0.656 18.407 19.000 0.104 0.000 0.815 45 A HN 0.306 nan 8.150 nan 0.000 0.443 46 A N -0.202 122.672 122.820 0.091 0.000 1.898 46 A HA 0.010 4.323 4.320 -0.011 0.000 0.216 46 A C 2.127 179.667 177.584 -0.074 0.000 1.181 46 A CA 1.380 53.460 52.037 0.072 0.000 0.620 46 A CB -0.547 18.576 19.000 0.206 0.000 0.819 46 A HN 0.459 nan 8.150 nan 0.000 0.442 47 L N -0.769 120.308 121.223 -0.243 0.000 2.141 47 L HA -0.175 4.159 4.340 -0.011 0.000 0.209 47 L C 2.607 179.118 176.870 -0.597 0.000 1.094 47 L CA 1.635 56.045 54.840 -0.717 0.000 0.763 47 L CB -0.468 40.639 42.059 -1.587 0.000 0.908 47 L HN 0.625 nan 8.230 nan 0.000 0.437 48 E N 0.877 120.926 120.200 -0.251 0.000 2.077 48 E HA -0.257 4.087 4.350 -0.011 0.000 0.193 48 E C 2.105 178.739 176.600 0.057 0.000 0.989 48 E CA 1.362 57.823 56.400 0.103 0.000 0.800 48 E CB 0.147 29.954 29.700 0.180 0.000 0.746 48 E HN 0.396 nan 8.360 nan 0.000 0.452 49 K N 0.256 120.666 120.400 0.016 0.000 2.057 49 K HA -0.120 4.193 4.320 -0.011 0.000 0.207 49 K C 2.199 178.820 176.600 0.035 0.000 1.049 49 K CA 1.316 57.623 56.287 0.033 0.000 0.931 49 K CB -0.082 32.434 32.500 0.026 0.000 0.714 49 K HN 0.217 nan 8.250 nan 0.000 0.440 50 I N 1.837 122.390 120.570 -0.029 0.000 2.208 50 I HA -0.250 3.914 4.170 -0.011 0.000 0.245 50 I C 2.179 178.331 176.117 0.058 0.000 1.097 50 I CA 1.569 62.852 61.300 -0.028 0.000 1.363 50 I CB -0.928 36.993 38.000 -0.133 0.000 1.051 50 I HN 0.300 nan 8.210 nan 0.000 0.413 51 E N 1.092 121.324 120.200 0.054 0.000 2.033 51 E HA -0.261 4.083 4.350 -0.011 0.000 0.199 51 E C 2.188 178.849 176.600 0.102 0.000 1.011 51 E CA 1.577 58.044 56.400 0.112 0.000 0.815 51 E CB -0.094 29.717 29.700 0.186 0.000 0.755 51 E HN 0.494 nan 8.360 nan 0.000 0.451 52 K N -0.393 120.066 120.400 0.100 0.000 2.097 52 K HA -0.205 4.109 4.320 -0.011 0.000 0.206 52 K C 2.156 178.803 176.600 0.079 0.000 1.049 52 K CA 1.399 57.734 56.287 0.080 0.000 0.933 52 K CB -0.298 32.247 32.500 0.074 0.000 0.717 52 K HN 0.222 nan 8.250 nan 0.000 0.442 53 H N 1.039 120.117 119.070 0.013 0.000 2.319 53 H HA -0.059 4.490 4.556 -0.011 0.000 0.299 53 H C 1.855 177.187 175.328 0.006 0.000 1.092 53 H CA 1.642 57.694 56.048 0.007 0.000 1.302 53 H CB -0.089 29.672 29.762 -0.001 0.000 1.373 53 H HN 0.028 nan 8.280 nan 0.000 0.497 54 L N 0.111 121.394 121.223 0.101 0.000 2.131 54 L HA -0.131 4.202 4.340 -0.011 0.000 0.210 54 L C 2.133 178.995 176.870 -0.013 0.000 1.092 54 L CA 1.373 56.239 54.840 0.043 0.000 0.759 54 L CB -0.217 41.890 42.059 0.081 0.000 0.903 54 L HN 0.268 nan 8.230 nan 0.000 0.435 55 K N -0.068 120.331 120.400 -0.000 0.000 2.525 55 K HA 0.064 4.378 4.320 -0.011 0.000 0.192 55 K C 1.248 177.827 176.600 -0.036 0.000 1.029 55 K CA 0.567 56.849 56.287 -0.007 0.000 1.029 55 K CB 0.040 32.548 32.500 0.014 0.000 0.814 55 K HN 0.401 nan 8.250 nan 0.000 0.503 56 G N 1.676 110.426 108.800 -0.082 0.000 2.155 56 G HA2 -0.322 3.631 3.960 -0.011 0.000 0.257 56 G HA3 -0.322 3.631 3.960 -0.011 0.000 0.257 56 G C 0.538 175.400 174.900 -0.063 0.000 0.983 56 G CA 0.703 45.741 45.100 -0.103 0.000 0.676 56 G HN 0.476 nan 8.290 nan 0.000 0.528 57 E N -0.687 119.493 120.200 -0.034 0.000 2.158 57 E HA 0.209 4.552 4.350 -0.011 0.000 0.191 57 E C 1.351 177.950 176.600 -0.002 0.000 0.982 57 E CA 0.989 57.384 56.400 -0.008 0.000 0.823 57 E CB 0.254 29.961 29.700 0.011 0.000 0.766 57 E HN 0.730 nan 8.360 nan 0.000 0.468 58 I N -0.473 120.098 120.570 0.002 0.000 3.279 58 I HA 0.268 4.431 4.170 -0.011 0.000 0.315 58 I C -0.642 175.492 176.117 0.028 0.000 1.187 58 I CA -1.078 60.237 61.300 0.025 0.000 0.953 58 I CB 1.970 40.003 38.000 0.055 0.000 1.279 58 I HN -0.215 nan 8.210 nan 0.000 0.465 59 Q N 3.471 123.319 119.800 0.080 0.000 2.339 59 Q HA 0.524 4.857 4.340 -0.011 0.000 0.268 59 Q C -0.829 175.301 176.000 0.217 0.000 1.027 59 Q CA -0.524 55.390 55.803 0.186 0.000 0.759 59 Q CB 2.935 31.725 28.738 0.086 0.000 1.244 59 Q HN 0.595 nan 8.270 nan 0.000 0.464 60 I N -1.546 119.210 120.570 0.309 0.000 2.797 60 I HA 0.397 4.561 4.170 -0.011 0.000 0.310 60 I C 0.285 176.409 176.117 0.011 0.000 0.990 60 I CA -0.714 60.635 61.300 0.081 0.000 1.228 60 I CB 0.930 38.925 38.000 -0.009 0.000 1.406 60 I HN 0.268 nan 8.210 nan 0.000 0.534 61 D N 3.345 123.743 120.400 -0.002 0.000 2.374 61 D HA 0.134 4.768 4.640 -0.011 0.000 0.240 61 D C 0.931 177.200 176.300 -0.051 0.000 1.229 61 D CA -0.168 53.823 54.000 -0.014 0.000 0.895 61 D CB 1.331 42.132 40.800 0.003 0.000 1.046 61 D HN 0.470 nan 8.370 nan 0.000 0.498 62 V N 5.285 125.144 119.914 -0.091 0.000 2.332 62 V HA -0.237 3.877 4.120 -0.011 0.000 0.248 62 V C 2.629 178.689 176.094 -0.056 0.000 1.055 62 V CA 2.005 64.228 62.300 -0.128 0.000 1.038 62 V CB -0.547 31.184 31.823 -0.153 0.000 0.651 62 V HN 0.590 nan 8.190 nan 0.000 0.450 63 R N 0.308 120.792 120.500 -0.026 0.000 2.083 63 R HA -0.188 4.146 4.340 -0.011 0.000 0.237 63 R C 2.268 178.578 176.300 0.016 0.000 1.137 63 R CA 1.879 57.979 56.100 0.001 0.000 0.951 63 R CB -0.483 29.820 30.300 0.005 0.000 0.851 63 R HN 0.474 nan 8.270 nan 0.000 0.434 64 A N 0.192 123.018 122.820 0.011 0.000 1.873 64 A HA -0.082 4.232 4.320 -0.011 0.000 0.215 64 A C 2.284 179.892 177.584 0.041 0.000 1.186 64 A CA 1.594 53.645 52.037 0.024 0.000 0.616 64 A CB -0.566 18.444 19.000 0.017 0.000 0.823 64 A HN 0.234 nan 8.150 nan 0.000 0.442 65 V N -0.101 119.828 119.914 0.025 0.000 2.427 65 V HA -0.294 3.819 4.120 -0.011 0.000 0.248 65 V C 2.610 178.756 176.094 0.088 0.000 1.051 65 V CA 2.182 64.507 62.300 0.041 0.000 1.048 65 V CB -0.744 31.075 31.823 -0.006 0.000 0.666 65 V HN 0.555 nan 8.190 nan 0.000 0.456 66 M N -0.884 118.755 119.600 0.065 0.000 2.229 66 M HA -0.135 4.339 4.480 -0.011 0.000 0.264 66 M C 2.426 178.839 176.300 0.187 0.000 1.063 66 M CA 1.640 57.016 55.300 0.127 0.000 1.114 66 M CB -0.388 32.248 32.600 0.058 0.000 1.387 66 M HN 0.185 nan 8.290 nan 0.000 0.420 67 R N 0.384 120.962 120.500 0.130 0.000 2.081 67 R HA -0.146 4.188 4.340 -0.011 0.000 0.235 67 R C 1.676 178.085 176.300 0.182 0.000 1.131 67 R CA 1.458 57.640 56.100 0.136 0.000 0.960 67 R CB -0.365 29.987 30.300 0.086 0.000 0.856 67 R HN 0.356 nan 8.270 nan 0.000 0.436 68 D N 0.060 120.565 120.400 0.176 0.000 2.117 68 D HA -0.179 4.455 4.640 -0.011 0.000 0.198 68 D C 1.552 178.008 176.300 0.260 0.000 0.982 68 D CA 1.004 55.130 54.000 0.211 0.000 0.828 68 D CB -0.320 40.580 40.800 0.166 0.000 0.967 68 D HN 0.130 nan 8.370 nan 0.000 0.464 69 F N 1.382 121.405 119.950 0.122 0.000 2.102 69 F HA -0.253 4.267 4.527 -0.011 0.000 0.298 69 F C 2.560 178.452 175.800 0.153 0.000 1.105 69 F CA 1.836 59.904 58.000 0.113 0.000 1.239 69 F CB -0.256 38.770 39.000 0.044 0.000 0.991 69 F HN -0.111 nan 8.300 nan 0.000 0.474 70 S N 0.114 115.854 115.700 0.067 0.000 2.359 70 S HA -0.316 4.147 4.470 -0.011 0.000 0.223 70 S C 2.085 176.694 174.600 0.015 0.000 1.039 70 S CA 1.773 59.969 58.200 -0.007 0.000 1.042 70 S CB -1.127 62.156 63.200 0.138 0.000 0.915 70 S HN 0.527 nan 8.310 nan 0.000 0.439 71 F N 2.863 122.824 119.950 0.018 0.000 2.102 71 F HA -0.055 4.466 4.527 -0.010 0.000 0.298 71 F C 2.262 178.081 175.800 0.032 0.000 1.105 71 F CA 2.082 60.134 58.000 0.086 0.000 1.239 71 F CB -0.597 38.494 39.000 0.151 0.000 0.991 71 F HN 0.286 nan 8.300 nan 0.000 0.474 72 N N -0.827 117.896 118.700 0.040 0.000 2.171 72 N HA -0.211 4.523 4.740 -0.011 0.000 0.184 72 N C 1.879 177.218 175.510 -0.286 0.000 1.021 72 N CA 1.366 54.376 53.050 -0.067 0.000 0.854 72 N CB -0.843 37.749 38.487 0.176 0.000 0.994 72 N HN 0.435 nan 8.380 nan 0.000 0.426 73 Y N 2.160 122.133 120.300 -0.545 0.000 2.128 73 Y HA -0.205 4.339 4.550 -0.011 0.000 0.284 73 Y C 2.431 178.020 175.900 -0.518 0.000 1.154 73 Y CA 1.878 59.569 58.100 -0.681 0.000 1.149 73 Y CB -0.398 37.359 38.460 -1.172 0.000 0.976 73 Y HN 0.053 nan 8.280 nan 0.000 0.505 74 A N 0.213 122.808 122.820 -0.375 0.000 1.883 74 A HA -0.138 4.176 4.320 -0.011 0.000 0.217 74 A C 2.487 179.611 177.584 -0.766 0.000 1.186 74 A CA 1.833 53.611 52.037 -0.432 0.000 0.624 74 A CB -1.781 17.089 19.000 -0.216 0.000 0.822 74 A HN 0.620 nan 8.150 nan 0.000 0.444 75 G N -1.206 106.942 108.800 -1.087 0.000 2.440 75 G HA2 -0.327 3.627 3.960 -0.011 0.000 0.218 75 G HA3 -0.327 3.627 3.960 -0.011 0.000 0.218 75 G C 1.534 175.874 174.900 -0.934 0.000 1.154 75 G CA 1.585 45.578 45.100 -1.845 0.000 0.767 75 G HN 0.746 nan 8.290 nan 0.000 0.552 76 H N 0.464 119.113 119.070 -0.702 0.000 2.293 76 H HA 0.085 4.635 4.556 -0.010 0.000 0.300 76 H C 2.316 177.383 175.328 -0.434 0.000 1.082 76 H CA 1.534 57.375 56.048 -0.345 0.000 1.308 76 H CB -0.402 29.163 29.762 -0.329 0.000 1.375 76 H HN 0.278 nan 8.280 nan 0.000 0.495 77 I N -0.531 119.533 120.570 -0.844 0.000 2.315 77 I HA -0.235 3.929 4.170 -0.011 0.000 0.248 77 I C 1.542 177.273 176.117 -0.642 0.000 1.117 77 I CA 0.919 61.752 61.300 -0.779 0.000 1.404 77 I CB -0.031 37.519 38.000 -0.749 0.000 1.071 77 I HN 0.282 nan 8.210 nan 0.000 0.419 78 M N -0.225 118.900 119.600 -0.792 0.000 2.117 78 M HA -0.220 4.253 4.480 -0.011 0.000 0.262 78 M C 2.209 177.933 176.300 -0.959 0.000 1.065 78 M CA 1.896 56.550 55.300 -1.076 0.000 1.114 78 M CB -1.764 29.793 32.600 -1.738 0.000 1.361 78 M HN 0.327 nan 8.290 nan 0.000 0.408 79 H N -0.579 118.037 119.070 -0.756 0.000 2.428 79 H HA -0.015 4.536 4.556 -0.009 0.000 0.296 79 H C 2.070 177.009 175.328 -0.648 0.000 1.062 79 H CA 1.737 57.317 56.048 -0.780 0.000 1.350 79 H CB -0.419 28.734 29.762 -1.015 0.000 1.403 79 H HN 0.300 nan 8.280 nan 0.000 0.533 80 T N 0.262 114.655 114.554 -0.268 0.000 2.803 80 T HA -0.108 4.236 4.350 -0.011 0.000 0.269 80 T C 1.970 176.629 174.700 -0.070 0.000 1.052 80 T CA 1.309 63.391 62.100 -0.030 0.000 1.136 80 T CB -0.149 68.616 68.868 -0.172 0.000 0.864 80 T HN 0.278 nan 8.240 nan 0.000 0.467 81 I N -0.223 120.237 120.570 -0.183 0.000 2.400 81 I HA 0.014 4.177 4.170 -0.011 0.000 0.248 81 I C 2.009 178.109 176.117 -0.029 0.000 1.109 81 I CA 0.579 61.817 61.300 -0.103 0.000 1.425 81 I CB -0.323 37.588 38.000 -0.149 0.000 1.094 81 I HN 0.108 nan 8.210 nan 0.000 0.425 82 F N 1.473 121.240 119.950 -0.305 0.000 2.065 82 F HA -0.264 4.256 4.527 -0.011 0.000 0.298 82 F C 2.058 177.837 175.800 -0.035 0.000 1.112 82 F CA 1.578 59.444 58.000 -0.223 0.000 1.212 82 F CB -0.677 38.062 39.000 -0.436 0.000 0.975 82 F HN 0.039 nan 8.300 nan 0.000 0.476 83 W N 1.266 122.612 121.300 0.076 0.000 2.354 83 W HA -0.133 4.518 4.660 -0.014 0.000 0.315 83 W C -0.241 176.277 176.519 -0.002 0.000 1.206 83 W CA 0.857 58.185 57.345 -0.028 0.000 1.290 83 W CB -2.281 27.161 29.460 -0.030 0.000 1.152 83 W HN 0.024 nan 8.180 nan 0.000 0.489 84 P HA -0.108 nan 4.420 nan 0.000 0.233 84 P C 0.346 177.684 177.300 0.063 0.000 1.167 84 P CA 1.373 64.548 63.100 0.125 0.000 0.770 84 P CB -0.302 31.443 31.700 0.075 0.000 0.837 85 N N -0.968 117.746 118.700 0.024 0.000 2.453 85 N HA 0.009 4.743 4.740 -0.011 0.000 0.183 85 N C 0.845 176.263 175.510 -0.153 0.000 1.041 85 N CA 0.404 53.424 53.050 -0.050 0.000 0.900 85 N CB -0.144 38.363 38.487 0.033 0.000 0.961 85 N HN 0.234 nan 8.380 nan 0.000 0.443 86 M N -0.134 119.416 119.600 -0.084 0.000 2.705 86 M HA 0.610 5.084 4.480 -0.011 0.000 0.311 86 M C -0.882 175.368 176.300 -0.084 0.000 1.214 86 M CA -0.674 54.521 55.300 -0.175 0.000 0.920 86 M CB 2.404 34.894 32.600 -0.183 0.000 1.687 86 M HN -0.176 nan 8.290 nan 0.000 0.481 87 A N 1.143 123.819 122.820 -0.239 0.000 2.612 87 A HA 0.838 5.151 4.320 -0.011 0.000 0.293 87 A C -2.956 174.457 177.584 -0.286 0.000 1.075 87 A CA -1.467 50.437 52.037 -0.221 0.000 0.680 87 A CB 1.124 20.073 19.000 -0.086 0.000 1.279 87 A HN 0.427 nan 8.150 nan 0.000 0.411 88 P HA 0.246 nan 4.420 nan 0.000 0.265 88 P C -2.545 174.709 177.300 -0.077 0.000 1.187 88 P CA -0.484 62.520 63.100 -0.161 0.000 0.766 88 P CB -0.475 31.166 31.700 -0.097 0.000 0.820 89 P HA 0.005 nan 4.420 nan 0.000 0.260 89 P C 1.031 178.338 177.300 0.011 0.000 1.172 89 P CA 1.621 64.735 63.100 0.023 0.000 0.760 89 P CB -0.102 31.692 31.700 0.157 0.000 0.773 90 G N 3.383 112.181 108.800 -0.004 0.000 2.882 90 G HA2 -0.230 3.724 3.960 -0.011 0.000 0.198 90 G HA3 -0.230 3.724 3.960 -0.011 0.000 0.198 90 G C 1.239 176.136 174.900 -0.006 0.000 1.977 90 G CA 0.255 45.355 45.100 0.001 0.000 1.541 90 G HN 0.533 nan 8.290 nan 0.000 0.567 91 K N 1.589 121.981 120.400 -0.013 0.000 2.057 91 K HA 0.173 4.486 4.320 -0.011 0.000 0.206 91 K C 1.531 178.115 176.600 -0.028 0.000 1.050 91 K CA 1.338 57.618 56.287 -0.012 0.000 0.935 91 K CB -0.574 31.920 32.500 -0.010 0.000 0.715 91 K HN 0.599 nan 8.250 nan 0.000 0.439 92 G N -0.175 108.584 108.800 -0.069 0.000 2.507 92 G HA2 0.470 4.423 3.960 -0.011 0.000 0.271 92 G HA3 0.470 4.423 3.960 -0.011 0.000 0.271 92 G C -0.149 174.695 174.900 -0.095 0.000 1.189 92 G CA -0.004 45.019 45.100 -0.127 0.000 0.859 92 G HN 0.580 nan 8.290 nan 0.000 0.542 93 G N -0.890 107.844 108.800 -0.109 0.000 2.610 93 G HA2 0.522 4.476 3.960 -0.011 0.000 0.304 93 G HA3 0.522 4.476 3.960 -0.011 0.000 0.304 93 G C 0.763 175.746 174.900 0.138 0.000 1.309 93 G CA 0.429 45.514 45.100 -0.025 0.000 0.906 93 G HN 2.839 nan 8.290 nan 0.000 0.521 94 G N -2.079 106.778 108.800 0.096 0.000 2.553 94 G HA2 0.334 4.288 3.960 -0.011 0.000 0.242 94 G HA3 0.334 4.288 3.960 -0.011 0.000 0.242 94 G C 0.124 174.954 174.900 -0.117 0.000 1.277 94 G CA 0.844 45.949 45.100 0.007 0.000 0.910 94 G HN 2.235 nan 8.290 nan 0.000 0.576 95 T N 3.631 117.937 114.554 -0.413 0.000 2.841 95 T HA 0.695 5.039 4.350 -0.011 0.000 0.283 95 T C -2.146 171.961 174.700 -0.989 0.000 1.000 95 T CA -0.225 61.285 62.100 -0.983 0.000 0.977 95 T CB 2.242 70.612 68.868 -0.830 0.000 0.979 95 T HN 0.707 nan 8.240 nan 0.000 0.446 96 P HA 0.442 nan 4.420 nan 0.000 0.272 96 P C -0.011 176.975 177.300 -0.524 0.000 1.230 96 P CA -0.200 62.299 63.100 -1.002 0.000 0.788 96 P CB 0.849 31.795 31.700 -1.257 0.000 0.949 97 G N -1.171 107.454 108.800 -0.291 0.000 3.217 97 G HA2 0.603 4.557 3.960 -0.011 0.000 0.213 97 G HA3 0.603 4.557 3.960 -0.011 0.000 0.213 97 G C 0.210 175.036 174.900 -0.124 0.000 1.294 97 G CA -0.198 44.791 45.100 -0.186 0.000 0.987 97 G HN 0.773 nan 8.290 nan 0.000 0.584 98 G N -0.261 108.492 108.800 -0.079 0.000 2.594 98 G HA2 -0.305 3.648 3.960 -0.011 0.000 0.297 98 G HA3 -0.305 3.648 3.960 -0.011 0.000 0.297 98 G C 1.284 176.160 174.900 -0.040 0.000 1.273 98 G CA 0.784 45.856 45.100 -0.047 0.000 0.974 98 G HN 0.687 nan 8.290 nan 0.000 0.552 99 R N -0.325 120.163 120.500 -0.020 0.000 2.115 99 R HA 0.000 4.334 4.340 -0.011 0.000 0.230 99 R C 2.790 179.091 176.300 0.002 0.000 1.111 99 R CA 1.589 57.687 56.100 -0.004 0.000 0.976 99 R CB -0.789 29.513 30.300 0.003 0.000 0.870 99 R HN 0.390 nan 8.270 nan 0.000 0.445 100 V N 1.150 121.060 119.914 -0.006 0.000 2.358 100 V HA -0.192 3.921 4.120 -0.011 0.000 0.246 100 V C 2.594 178.639 176.094 -0.081 0.000 1.047 100 V CA 1.838 64.132 62.300 -0.011 0.000 1.035 100 V CB -0.839 31.000 31.823 0.026 0.000 0.658 100 V HN 0.300 nan 8.190 nan 0.000 0.452 101 A N 0.228 122.971 122.820 -0.129 0.000 1.902 101 A HA -0.305 4.008 4.320 -0.011 0.000 0.217 101 A C 2.037 179.585 177.584 -0.061 0.000 1.181 101 A CA 2.215 54.171 52.037 -0.135 0.000 0.623 101 A CB -0.732 18.170 19.000 -0.164 0.000 0.818 101 A HN 0.590 nan 8.150 nan 0.000 0.443 102 D N -0.015 120.360 120.400 -0.041 0.000 2.092 102 D HA -0.153 4.481 4.640 -0.011 0.000 0.193 102 D C 1.824 178.121 176.300 -0.005 0.000 0.994 102 D CA 1.567 55.556 54.000 -0.018 0.000 0.828 102 D CB -0.259 40.535 40.800 -0.010 0.000 0.963 102 D HN 0.397 nan 8.370 nan 0.000 0.450 103 L N 0.029 121.257 121.223 0.009 0.000 2.141 103 L HA -0.075 4.258 4.340 -0.011 0.000 0.209 103 L C 2.598 179.475 176.870 0.010 0.000 1.094 103 L CA 0.484 55.334 54.840 0.016 0.000 0.763 103 L CB -0.301 41.798 42.059 0.067 0.000 0.908 103 L HN 0.184 nan 8.230 nan 0.000 0.437 104 I N -0.152 120.445 120.570 0.045 0.000 2.315 104 I HA -0.269 3.894 4.170 -0.011 0.000 0.248 104 I C 2.582 178.787 176.117 0.147 0.000 1.117 104 I CA 1.038 62.431 61.300 0.156 0.000 1.404 104 I CB -0.064 37.937 38.000 0.001 0.000 1.071 104 I HN 0.254 nan 8.210 nan 0.000 0.419 105 E N 1.539 121.775 120.200 0.060 0.000 2.047 105 E HA -0.215 4.129 4.350 -0.011 0.000 0.191 105 E C 2.072 178.681 176.600 0.014 0.000 0.987 105 E CA 1.626 58.054 56.400 0.046 0.000 0.799 105 E CB 0.029 29.739 29.700 0.017 0.000 0.752 105 E HN 0.273 nan 8.360 nan 0.000 0.449 106 K N -0.466 119.921 120.400 -0.022 0.000 2.025 106 K HA -0.141 4.173 4.320 -0.011 0.000 0.207 106 K C 2.399 178.922 176.600 -0.129 0.000 1.049 106 K CA 1.561 57.814 56.287 -0.058 0.000 0.933 106 K CB -0.090 32.377 32.500 -0.054 0.000 0.714 106 K HN 0.053 nan 8.250 nan 0.000 0.438 107 Q N -0.725 118.923 119.800 -0.253 0.000 2.096 107 Q HA 0.005 4.339 4.340 -0.011 0.000 0.197 107 Q C 1.074 176.716 176.000 -0.597 0.000 0.964 107 Q CA 1.359 56.819 55.803 -0.571 0.000 0.838 107 Q CB 0.281 28.422 28.738 -0.994 0.000 0.906 107 Q HN 0.232 nan 8.270 nan 0.000 0.444 108 F N -2.400 117.597 119.950 0.079 0.000 2.706 108 F HA 0.406 4.927 4.527 -0.010 0.000 0.313 108 F C 1.123 176.965 175.800 0.071 0.000 1.096 108 F CA 0.216 58.277 58.000 0.102 0.000 1.219 108 F CB 0.844 39.961 39.000 0.195 0.000 1.051 108 F HN 0.045 nan 8.300 nan 0.000 0.568 109 G N 0.515 109.413 108.800 0.163 0.000 2.160 109 G HA2 0.203 4.157 3.960 -0.011 0.000 0.244 109 G HA3 0.203 4.157 3.960 -0.011 0.000 0.244 109 G C 0.543 175.513 174.900 0.116 0.000 1.022 109 G CA 0.189 45.354 45.100 0.109 0.000 0.741 109 G HN 1.203 nan 8.290 nan 0.000 0.508 110 G N -2.567 106.325 108.800 0.154 0.000 2.440 110 G HA2 0.294 4.247 3.960 -0.011 0.000 0.684 110 G HA3 0.294 4.247 3.960 -0.011 0.000 0.684 110 G C 0.201 175.215 174.900 0.190 0.000 1.309 110 G CA 0.043 45.227 45.100 0.140 0.000 0.931 110 G HN 1.371 nan 8.290 nan 0.000 0.612 111 F N 0.642 120.606 119.950 0.023 0.000 2.186 111 F HA 0.071 4.591 4.527 -0.011 0.000 0.299 111 F C 2.497 178.323 175.800 0.043 0.000 1.090 111 F CA 2.436 60.452 58.000 0.027 0.000 1.307 111 F CB 0.172 39.108 39.000 -0.106 0.000 1.019 111 F HN 0.475 nan 8.300 nan 0.000 0.489 112 E N 0.726 120.898 120.200 -0.047 0.000 2.072 112 E HA -0.177 4.167 4.350 -0.011 0.000 0.191 112 E C 2.192 178.674 176.600 -0.196 0.000 0.985 112 E CA 1.116 57.412 56.400 -0.174 0.000 0.801 112 E CB -0.360 29.310 29.700 -0.050 0.000 0.750 112 E HN 0.478 nan 8.360 nan 0.000 0.452 113 K N 0.022 120.381 120.400 -0.069 0.000 2.025 113 K HA -0.116 4.198 4.320 -0.011 0.000 0.207 113 K C 2.154 178.705 176.600 -0.081 0.000 1.049 113 K CA 1.008 57.275 56.287 -0.032 0.000 0.933 113 K CB -0.405 32.137 32.500 0.070 0.000 0.714 113 K HN 0.074 nan 8.250 nan 0.000 0.438 114 F N 2.780 122.605 119.950 -0.208 0.000 2.065 114 F HA -0.295 4.226 4.527 -0.011 0.000 0.298 114 F C 2.312 177.876 175.800 -0.394 0.000 1.112 114 F CA 1.858 59.621 58.000 -0.395 0.000 1.212 114 F CB -0.249 38.549 39.000 -0.336 0.000 0.975 114 F HN -0.134 nan 8.300 nan 0.000 0.476 115 K N 0.344 120.205 120.400 -0.899 0.000 2.057 115 K HA -0.160 4.154 4.320 -0.011 0.000 0.207 115 K C 2.259 178.528 176.600 -0.552 0.000 1.049 115 K CA 1.311 56.943 56.287 -1.092 0.000 0.931 115 K CB -0.548 31.117 32.500 -1.391 0.000 0.714 115 K HN 0.373 nan 8.250 nan 0.000 0.440 116 A N 1.212 123.797 122.820 -0.391 0.000 1.908 116 A HA -0.167 4.147 4.320 -0.011 0.000 0.218 116 A C 2.050 179.534 177.584 -0.166 0.000 1.181 116 A CA 1.475 53.384 52.037 -0.213 0.000 0.627 116 A CB -0.619 18.290 19.000 -0.153 0.000 0.818 116 A HN 0.397 nan 8.150 nan 0.000 0.445 117 L N -1.867 119.230 121.223 -0.211 0.000 2.044 117 L HA 0.018 4.351 4.340 -0.011 0.000 0.205 117 L C 2.191 178.958 176.870 -0.171 0.000 1.075 117 L CA 2.000 56.740 54.840 -0.167 0.000 0.747 117 L CB -0.817 41.150 42.059 -0.154 0.000 0.903 117 L HN 0.417 nan 8.230 nan 0.000 0.435 118 F N -0.297 119.399 119.950 -0.425 0.000 2.095 118 F HA -0.242 4.278 4.527 -0.011 0.000 0.298 118 F C 2.509 178.251 175.800 -0.097 0.000 1.104 118 F CA 1.929 59.753 58.000 -0.293 0.000 1.232 118 F CB -0.317 38.408 39.000 -0.458 0.000 0.987 118 F HN 0.087 nan 8.300 nan 0.000 0.475 119 S N 0.275 116.102 115.700 0.210 0.000 2.368 119 S HA -0.197 4.267 4.470 -0.011 0.000 0.225 119 S C 2.278 176.851 174.600 -0.045 0.000 1.030 119 S CA 1.045 59.348 58.200 0.171 0.000 0.999 119 S CB -0.838 62.503 63.200 0.235 0.000 0.844 119 S HN 0.530 nan 8.310 nan 0.000 0.459 120 A N 1.627 124.401 122.820 -0.077 0.000 1.902 120 A HA 0.072 4.385 4.320 -0.011 0.000 0.217 120 A C 2.368 179.865 177.584 -0.144 0.000 1.181 120 A CA 1.770 53.748 52.037 -0.097 0.000 0.623 120 A CB -1.147 17.803 19.000 -0.083 0.000 0.818 120 A HN 0.517 nan 8.150 nan 0.000 0.443 121 A N -0.099 122.600 122.820 -0.202 0.000 1.883 121 A HA 0.109 4.423 4.320 -0.011 0.000 0.217 121 A C 2.536 179.942 177.584 -0.296 0.000 1.186 121 A CA 2.360 54.246 52.037 -0.252 0.000 0.624 121 A CB -1.104 17.700 19.000 -0.327 0.000 0.822 121 A HN 1.092 nan 8.150 nan 0.000 0.444 122 A N -0.401 122.181 122.820 -0.397 0.000 1.898 122 A HA -0.145 4.169 4.320 -0.011 0.000 0.216 122 A C 2.110 179.548 177.584 -0.243 0.000 1.181 122 A CA 1.806 53.621 52.037 -0.370 0.000 0.620 122 A CB -0.433 18.290 19.000 -0.462 0.000 0.819 122 A HN 0.538 nan 8.150 nan 0.000 0.442 123 K N -0.580 119.704 120.400 -0.193 0.000 2.148 123 K HA -0.085 4.229 4.320 -0.011 0.000 0.204 123 K C 1.444 177.967 176.600 -0.130 0.000 1.050 123 K CA 1.596 57.793 56.287 -0.150 0.000 0.942 123 K CB -0.185 32.249 32.500 -0.110 0.000 0.724 123 K HN 0.686 nan 8.250 nan 0.000 0.446 124 T N -1.823 112.654 114.554 -0.128 0.000 3.176 124 T HA 0.195 4.538 4.350 -0.011 0.000 0.263 124 T C 0.335 174.969 174.700 -0.110 0.000 1.021 124 T CA -0.571 61.466 62.100 -0.105 0.000 0.905 124 T CB -0.088 68.727 68.868 -0.088 0.000 1.057 124 T HN -0.256 nan 8.240 nan 0.000 0.558 125 V N 2.332 122.166 119.914 -0.133 0.000 2.617 125 V HA 0.092 4.206 4.120 -0.011 0.000 0.304 125 V C 0.717 176.735 176.094 -0.126 0.000 1.040 125 V CA -0.107 62.113 62.300 -0.133 0.000 1.149 125 V CB 0.462 32.189 31.823 -0.159 0.000 0.914 125 V HN 0.601 nan 8.190 nan 0.000 0.487 126 E N 4.134 124.265 120.200 -0.116 0.000 2.180 126 E HA 0.472 4.816 4.350 -0.011 0.000 0.283 126 E C 0.805 177.315 176.600 -0.151 0.000 1.061 126 E CA 0.675 57.007 56.400 -0.112 0.000 0.861 126 E CB 0.442 30.089 29.700 -0.089 0.000 1.056 126 E HN 0.964 nan 8.360 nan 0.000 0.407 127 G N 2.457 111.161 108.800 -0.160 0.000 2.528 127 G HA2 -0.289 3.665 3.960 -0.011 0.000 0.262 127 G HA3 -0.289 3.665 3.960 -0.011 0.000 0.262 127 G C -0.097 174.609 174.900 -0.323 0.000 1.200 127 G CA -0.176 44.789 45.100 -0.225 0.000 0.951 127 G HN 1.077 nan 8.290 nan 0.000 0.566 128 V N -1.127 118.466 119.914 -0.534 0.000 2.713 128 V HA 1.002 5.115 4.120 -0.011 0.000 0.307 128 V C 0.931 176.533 176.094 -0.821 0.000 1.052 128 V CA 0.875 62.655 62.300 -0.868 0.000 0.967 128 V CB 0.891 31.757 31.823 -1.595 0.000 1.019 128 V HN 2.826 nan 8.190 nan 0.000 0.459 129 G N 1.884 110.259 108.800 -0.708 0.000 2.399 129 G HA2 0.406 4.359 3.960 -0.011 0.000 0.256 129 G HA3 0.406 4.359 3.960 -0.011 0.000 0.256 129 G C -2.377 172.331 174.900 -0.321 0.000 1.236 129 G CA -0.526 44.428 45.100 -0.243 0.000 0.914 129 G HN 0.898 nan 8.290 nan 0.000 0.482 130 W N -0.335 120.920 121.300 -0.075 0.000 3.032 130 W HA 0.647 5.300 4.660 -0.012 0.000 0.335 130 W C 0.274 176.654 176.519 -0.231 0.000 1.154 130 W CA -0.262 56.992 57.345 -0.151 0.000 1.204 130 W CB 2.130 31.509 29.460 -0.135 0.000 1.416 130 W HN 0.905 nan 8.180 nan 0.000 0.521 131 G N 0.896 109.620 108.800 -0.126 0.000 2.356 131 G HA2 0.606 4.559 3.960 -0.011 0.000 0.298 131 G HA3 0.606 4.559 3.960 -0.011 0.000 0.298 131 G C -1.654 173.135 174.900 -0.186 0.000 1.145 131 G CA -0.531 44.336 45.100 -0.388 0.000 0.850 131 G HN 0.320 nan 8.290 nan 0.000 0.487 132 V N 3.020 122.868 119.914 -0.110 0.000 2.577 132 V HA 0.369 4.483 4.120 -0.011 0.000 0.303 132 V C -0.697 175.600 176.094 0.339 0.000 1.042 132 V CA -0.793 61.603 62.300 0.160 0.000 0.872 132 V CB 1.660 33.524 31.823 0.068 0.000 0.998 132 V HN 0.717 nan 8.190 nan 0.000 0.423 133 L N 5.029 126.585 121.223 0.555 0.000 2.272 133 L HA 0.930 5.264 4.340 -0.011 0.000 0.289 133 L C 0.099 177.177 176.870 0.346 0.000 1.032 133 L CA 0.162 55.318 54.840 0.526 0.000 0.810 133 L CB 0.965 43.391 42.059 0.611 0.000 1.205 133 L HN 0.818 nan 8.230 nan 0.000 0.422 134 A N 4.426 127.429 122.820 0.305 0.000 2.423 134 A HA 0.668 4.982 4.320 -0.011 0.000 0.304 134 A C -1.460 176.290 177.584 0.278 0.000 1.104 134 A CA -0.548 51.636 52.037 0.244 0.000 0.757 134 A CB 0.942 20.038 19.000 0.161 0.000 1.313 134 A HN 0.638 nan 8.150 nan 0.000 0.423 135 F N 1.545 121.561 119.950 0.111 0.000 2.410 135 F HA 0.471 4.991 4.527 -0.011 0.000 0.349 135 F C -0.135 175.704 175.800 0.065 0.000 1.117 135 F CA -0.471 57.584 58.000 0.092 0.000 1.104 135 F CB 1.083 40.133 39.000 0.084 0.000 1.122 135 F HN 0.555 nan 8.300 nan 0.000 0.483 136 D N 8.806 128.905 120.400 -0.501 0.000 2.347 136 D HA 0.249 4.883 4.640 -0.011 0.000 0.235 136 D C -1.787 174.202 176.300 -0.518 0.000 1.149 136 D CA -2.668 51.109 54.000 -0.371 0.000 0.850 136 D CB 1.567 42.202 40.800 -0.275 0.000 1.061 136 D HN 0.268 nan 8.370 nan 0.000 0.487 137 P HA -0.096 nan 4.420 nan 0.000 0.223 137 P C 1.530 178.808 177.300 -0.037 0.000 1.151 137 P CA 0.630 63.734 63.100 0.006 0.000 0.787 137 P CB 0.420 32.251 31.700 0.218 0.000 0.788 138 L N -0.252 120.907 121.223 -0.107 0.000 2.217 138 L HA -0.024 4.310 4.340 -0.011 0.000 0.211 138 L C 2.257 179.079 176.870 -0.081 0.000 1.107 138 L CA 2.038 56.836 54.840 -0.069 0.000 0.783 138 L CB -1.193 40.816 42.059 -0.082 0.000 0.919 138 L HN 0.150 nan 8.230 nan 0.000 0.442 139 T N -5.929 108.535 114.554 -0.150 0.000 2.975 139 T HA 0.144 4.488 4.350 -0.011 0.000 0.261 139 T C 0.566 175.158 174.700 -0.180 0.000 0.984 139 T CA -0.308 61.710 62.100 -0.137 0.000 0.911 139 T CB 0.310 69.097 68.868 -0.135 0.000 1.127 139 T HN 0.256 nan 8.240 nan 0.000 0.514 140 E N 1.182 121.174 120.200 -0.346 0.000 2.389 140 E HA -0.166 4.178 4.350 -0.011 0.000 0.243 140 E C -0.604 175.776 176.600 -0.367 0.000 1.154 140 E CA 0.602 56.728 56.400 -0.458 0.000 0.723 140 E CB -1.414 28.325 29.700 0.065 0.000 1.261 140 E HN 0.757 nan 8.360 nan 0.000 0.390 141 E N -0.270 119.648 120.200 -0.470 0.000 2.336 141 E HA 0.532 4.876 4.350 -0.011 0.000 0.267 141 E C -0.042 176.440 176.600 -0.197 0.000 0.906 141 E CA -0.951 55.311 56.400 -0.230 0.000 0.781 141 E CB 1.551 31.147 29.700 -0.174 0.000 1.261 141 E HN 0.031 nan 8.360 nan 0.000 0.436 142 L N 1.910 123.121 121.223 -0.021 0.000 2.417 142 L HA 0.381 4.715 4.340 -0.011 0.000 0.268 142 L C 0.206 177.166 176.870 0.149 0.000 1.158 142 L CA -0.262 54.666 54.840 0.145 0.000 0.819 142 L CB 0.165 42.417 42.059 0.323 0.000 1.112 142 L HN 0.259 nan 8.230 nan 0.000 0.458 143 R N 3.129 123.786 120.500 0.263 0.000 2.673 143 R HA 0.601 4.935 4.340 -0.011 0.000 0.281 143 R C -1.081 175.435 176.300 0.360 0.000 0.991 143 R CA -0.723 55.542 56.100 0.276 0.000 0.896 143 R CB 2.188 32.561 30.300 0.122 0.000 1.201 143 R HN 0.505 nan 8.270 nan 0.000 0.457 144 I N 4.123 124.911 120.570 0.363 0.000 2.460 144 I HA 0.527 4.691 4.170 -0.011 0.000 0.298 144 I C 0.211 176.399 176.117 0.120 0.000 0.989 144 I CA -0.758 60.694 61.300 0.252 0.000 1.173 144 I CB 1.418 39.536 38.000 0.196 0.000 1.338 144 I HN 0.446 nan 8.210 nan 0.000 0.456 145 L N 2.808 124.064 121.223 0.055 0.000 2.630 145 L HA 0.619 4.952 4.340 -0.011 0.000 0.258 145 L C -1.522 175.319 176.870 -0.048 0.000 1.072 145 L CA -1.001 53.842 54.840 0.005 0.000 0.885 145 L CB 1.967 44.040 42.059 0.023 0.000 1.502 145 L HN 0.474 nan 8.230 nan 0.000 0.406 146 Q N 0.571 120.343 119.800 -0.047 0.000 2.226 146 Q HA 0.742 5.075 4.340 -0.011 0.000 0.256 146 Q C -1.298 174.704 176.000 0.003 0.000 0.962 146 Q CA -1.023 54.751 55.803 -0.048 0.000 0.887 146 Q CB 2.972 31.670 28.738 -0.067 0.000 1.282 146 Q HN 0.509 nan 8.270 nan 0.000 0.449 147 V N 1.625 121.574 119.914 0.058 0.000 2.540 147 V HA 0.274 4.387 4.120 -0.011 0.000 0.302 147 V C -0.526 175.647 176.094 0.132 0.000 1.035 147 V CA -0.747 61.615 62.300 0.102 0.000 0.873 147 V CB 1.853 33.748 31.823 0.119 0.000 0.992 147 V HN 0.722 nan 8.190 nan 0.000 0.428 148 E N 3.010 123.251 120.200 0.069 0.000 2.248 148 E HA 0.510 4.854 4.350 -0.011 0.000 0.272 148 E C -0.025 176.617 176.600 0.070 0.000 1.008 148 E CA -0.586 55.816 56.400 0.004 0.000 0.856 148 E CB 1.541 31.211 29.700 -0.050 0.000 1.120 148 E HN 0.597 nan 8.360 nan 0.000 0.397 149 K N 0.145 120.510 120.400 -0.059 0.000 1.824 149 K HA -0.354 3.959 4.320 -0.011 0.000 0.120 149 K C 0.881 177.727 176.600 0.410 0.000 1.268 149 K CA 2.107 58.461 56.287 0.111 0.000 0.420 149 K CB -0.671 31.982 32.500 0.256 0.000 0.586 149 K HN 0.701 nan 8.250 nan 0.000 0.907 150 H N 0.138 119.526 119.070 0.529 0.000 2.874 150 H HA 0.141 4.690 4.556 -0.012 0.000 0.264 150 H C 0.309 175.659 175.328 0.036 0.000 1.007 150 H CA 0.323 56.499 56.048 0.214 0.000 1.207 150 H CB 0.317 29.949 29.762 -0.215 0.000 1.487 150 H HN 0.463 nan 8.280 nan 0.000 0.505 151 N N 0.242 119.069 118.700 0.213 0.000 2.471 151 N HA 0.080 4.813 4.740 -0.011 0.000 0.270 151 N C -1.296 174.283 175.510 0.116 0.000 1.490 151 N CA 0.024 53.154 53.050 0.133 0.000 0.850 151 N CB 0.135 38.715 38.487 0.156 0.000 1.411 151 N HN -0.076 nan 8.380 nan 0.000 0.488 152 V N 1.327 121.303 119.914 0.102 0.000 2.638 152 V HA 0.465 4.579 4.120 -0.011 0.000 0.306 152 V C 1.031 177.151 176.094 0.043 0.000 1.052 152 V CA -0.841 61.498 62.300 0.064 0.000 0.885 152 V CB 1.631 33.486 31.823 0.052 0.000 0.999 152 V HN 0.268 nan 8.190 nan 0.000 0.424 153 L N 0.930 122.169 121.223 0.026 0.000 4.808 153 L HA -0.165 4.169 4.340 -0.011 0.000 0.396 153 L C 0.682 177.559 176.870 0.011 0.000 0.811 153 L CA 0.593 55.441 54.840 0.014 0.000 2.140 153 L CB -1.061 41.002 42.059 0.007 0.000 1.363 153 L HN 0.688 nan 8.230 nan 0.000 0.611 154 M N 1.863 121.472 119.600 0.015 0.000 2.248 154 M HA 0.362 4.836 4.480 -0.011 0.000 0.337 154 M C 0.785 177.088 176.300 0.004 0.000 1.121 154 M CA 0.942 56.243 55.300 0.001 0.000 1.155 154 M CB 0.766 33.358 32.600 -0.013 0.000 1.514 154 M HN 0.242 nan 8.290 nan 0.000 0.452 155 T N 2.087 116.639 114.554 -0.003 0.000 2.930 155 T HA 0.907 5.251 4.350 -0.011 0.000 0.290 155 T C -0.140 174.554 174.700 -0.011 0.000 1.052 155 T CA -0.717 61.378 62.100 -0.009 0.000 1.017 155 T CB 1.082 69.936 68.868 -0.024 0.000 1.137 155 T HN 0.938 nan 8.240 nan 0.000 0.511 156 A N 0.246 123.056 122.820 -0.017 0.000 2.429 156 A HA 0.609 4.923 4.320 -0.011 0.000 0.242 156 A C 1.663 179.169 177.584 -0.130 0.000 1.088 156 A CA 0.476 52.498 52.037 -0.024 0.000 0.784 156 A CB -1.202 17.794 19.000 -0.006 0.000 1.038 156 A HN 2.392 nan 8.150 nan 0.000 0.501 157 G N -0.558 108.126 108.800 -0.193 0.000 4.039 157 G HA2 -0.252 3.702 3.960 -0.011 0.000 0.220 157 G HA3 -0.252 3.702 3.960 -0.011 0.000 0.220 157 G C 0.405 175.245 174.900 -0.100 0.000 1.391 157 G CA 0.264 45.088 45.100 -0.459 0.000 0.920 157 G HN 1.129 nan 8.290 nan 0.000 0.599 158 L N 1.601 122.785 121.223 -0.064 0.000 2.601 158 L HA 0.304 4.638 4.340 -0.011 0.000 0.277 158 L C 0.455 177.375 176.870 0.084 0.000 1.219 158 L CA -0.060 54.791 54.840 0.018 0.000 0.915 158 L CB 0.653 42.719 42.059 0.012 0.000 1.160 158 L HN 0.171 nan 8.230 nan 0.000 0.494 159 V N 5.686 125.694 119.914 0.157 0.000 2.311 159 V HA 0.239 4.352 4.120 -0.011 0.000 0.275 159 V C -2.011 174.169 176.094 0.144 0.000 1.022 159 V CA -1.758 60.639 62.300 0.162 0.000 0.830 159 V CB 1.210 33.166 31.823 0.222 0.000 1.012 159 V HN 0.598 nan 8.190 nan 0.000 0.452 160 P HA 0.187 nan 4.420 nan 0.000 0.267 160 P C 0.762 178.111 177.300 0.082 0.000 1.209 160 P CA 0.208 63.348 63.100 0.068 0.000 0.763 160 P CB 0.505 32.184 31.700 -0.034 0.000 0.816 161 I N 0.911 121.562 120.570 0.135 0.000 4.187 161 I HA 0.385 4.549 4.170 -0.011 0.000 0.326 161 I C -0.187 176.001 176.117 0.118 0.000 1.302 161 I CA 0.202 61.572 61.300 0.118 0.000 1.196 161 I CB 0.445 38.530 38.000 0.142 0.000 1.095 161 I HN 0.072 nan 8.210 nan 0.000 0.411 162 L N 2.986 124.312 121.223 0.171 0.000 2.505 162 L HA 0.697 5.030 4.340 -0.011 0.000 0.266 162 L C -0.929 176.121 176.870 0.300 0.000 0.954 162 L CA -0.775 54.173 54.840 0.181 0.000 0.852 162 L CB 1.986 44.119 42.059 0.123 0.000 1.282 162 L HN 0.116 nan 8.230 nan 0.000 0.403 163 V N 3.100 123.205 119.914 0.319 0.000 2.876 163 V HA 0.700 4.813 4.120 -0.011 0.000 0.312 163 V C -1.020 175.325 176.094 0.418 0.000 1.085 163 V CA -0.676 61.828 62.300 0.340 0.000 0.945 163 V CB 1.939 33.827 31.823 0.109 0.000 1.017 163 V HN 0.836 nan 8.190 nan 0.000 0.428 164 I N 2.556 123.217 120.570 0.151 0.000 2.436 164 I HA 0.509 4.673 4.170 -0.011 0.000 0.289 164 I C -1.000 174.899 176.117 -0.362 0.000 1.010 164 I CA -0.299 60.805 61.300 -0.327 0.000 1.098 164 I CB 1.647 38.900 38.000 -1.245 0.000 1.266 164 I HN 0.941 nan 8.210 nan 0.000 0.434 165 D N 6.644 126.537 120.400 -0.844 0.000 2.325 165 D HA 0.145 4.779 4.640 -0.011 0.000 0.251 165 D C 0.510 176.478 176.300 -0.554 0.000 1.196 165 D CA -0.082 53.112 54.000 -1.343 0.000 0.866 165 D CB 1.322 41.033 40.800 -1.815 0.000 1.101 165 D HN 0.342 nan 8.370 nan 0.000 0.476 166 V N 1.651 121.282 119.914 -0.471 0.000 3.085 166 V HA 0.393 4.507 4.120 -0.011 0.000 0.345 166 V C 0.183 176.200 176.094 -0.128 0.000 1.397 166 V CA -1.028 61.195 62.300 -0.128 0.000 1.165 166 V CB -1.170 30.577 31.823 -0.126 0.000 1.153 166 V HN 0.258 nan 8.190 nan 0.000 0.495 167 W N 1.516 122.435 121.300 -0.636 0.000 2.148 167 W HA 0.289 4.940 4.660 -0.016 0.000 0.347 167 W C 1.644 177.673 176.519 -0.817 0.000 1.288 167 W CA 0.252 57.177 57.345 -0.700 0.000 1.252 167 W CB 0.329 29.180 29.460 -1.016 0.000 1.156 167 W HN 0.275 nan 8.180 nan 0.000 0.580 168 E N 0.375 120.276 120.200 -0.498 0.000 2.110 168 E HA -0.280 4.063 4.350 -0.011 0.000 0.193 168 E C 1.981 178.128 176.600 -0.755 0.000 0.988 168 E CA 1.670 57.617 56.400 -0.755 0.000 0.804 168 E CB -0.346 29.112 29.700 -0.403 0.000 0.745 168 E HN 0.635 nan 8.360 nan 0.000 0.458 169 H N -0.388 118.461 119.070 -0.369 0.000 2.518 169 H HA 0.106 4.656 4.556 -0.010 0.000 0.289 169 H C 1.767 176.794 175.328 -0.502 0.000 1.051 169 H CA 0.873 56.686 56.048 -0.392 0.000 1.280 169 H CB -0.045 29.402 29.762 -0.524 0.000 1.380 169 H HN 0.117 nan 8.280 nan 0.000 0.566 170 A N 0.898 123.320 122.820 -0.664 0.000 2.119 170 A HA -0.061 4.253 4.320 -0.011 0.000 0.217 170 A C 1.475 178.854 177.584 -0.342 0.000 1.153 170 A CA 1.035 52.818 52.037 -0.425 0.000 0.692 170 A CB -0.522 18.260 19.000 -0.364 0.000 0.799 170 A HN 0.750 nan 8.150 nan 0.000 0.458 171 Y N -7.519 112.545 120.300 -0.394 0.000 2.449 171 Y HA 0.321 4.867 4.550 -0.007 0.000 0.278 171 Y C 1.586 177.489 175.900 0.005 0.000 1.066 171 Y CA -0.519 57.395 58.100 -0.311 0.000 1.166 171 Y CB -0.282 37.682 38.460 -0.827 0.000 1.346 171 Y HN -0.003 nan 8.280 nan 0.000 0.562 172 Y N 1.840 121.933 120.300 -0.346 0.000 2.151 172 Y HA -0.211 4.335 4.550 -0.006 0.000 0.284 172 Y C 2.123 178.035 175.900 0.019 0.000 1.166 172 Y CA 2.374 60.398 58.100 -0.126 0.000 1.163 172 Y CB -0.200 38.116 38.460 -0.240 0.000 0.974 172 Y HN 0.216 nan 8.280 nan 0.000 0.511 173 L N -0.379 120.931 121.223 0.146 0.000 2.127 173 L HA -0.269 4.064 4.340 -0.011 0.000 0.211 173 L C 2.449 179.338 176.870 0.032 0.000 1.089 173 L CA 1.928 56.831 54.840 0.104 0.000 0.757 173 L CB -0.344 41.771 42.059 0.094 0.000 0.899 173 L HN 0.365 nan 8.230 nan 0.000 0.434 174 Q N -1.439 118.376 119.800 0.025 0.000 2.387 174 Q HA -0.067 4.267 4.340 -0.011 0.000 0.208 174 Q C 1.557 177.396 176.000 -0.269 0.000 0.935 174 Q CA 0.516 56.244 55.803 -0.126 0.000 0.891 174 Q CB 0.205 28.861 28.738 -0.135 0.000 1.007 174 Q HN 0.442 nan 8.270 nan 0.000 0.548 175 Y N 0.485 120.810 120.300 0.043 0.000 2.458 175 Y HA 0.235 4.778 4.550 -0.012 0.000 0.256 175 Y C 0.401 176.232 175.900 -0.114 0.000 1.159 175 Y CA -0.124 57.989 58.100 0.023 0.000 1.261 175 Y CB 0.637 39.158 38.460 0.102 0.000 1.119 175 Y HN 0.034 nan 8.280 nan 0.000 0.524 176 K N 0.184 120.460 120.400 -0.207 0.000 1.844 176 K HA -0.335 3.978 4.320 -0.011 0.000 0.160 176 K C 1.006 177.110 176.600 -0.826 0.000 1.448 176 K CA 1.729 57.560 56.287 -0.759 0.000 0.446 176 K CB -1.328 30.957 32.500 -0.357 0.000 0.635 176 K HN 0.408 nan 8.250 nan 0.000 0.848 177 N N 1.378 119.809 118.700 -0.448 0.000 2.512 177 N HA -0.118 4.615 4.740 -0.011 0.000 0.183 177 N C -0.039 175.489 175.510 0.030 0.000 1.073 177 N CA 1.163 54.201 53.050 -0.020 0.000 0.911 177 N CB -0.102 38.433 38.487 0.080 0.000 0.964 177 N HN 0.424 nan 8.380 nan 0.000 0.447 178 D N 1.810 122.203 120.400 -0.011 0.000 2.608 178 D HA 0.039 4.672 4.640 -0.011 0.000 0.224 178 D C 1.278 177.480 176.300 -0.164 0.000 1.123 178 D CA -0.237 53.750 54.000 -0.022 0.000 1.030 178 D CB -0.002 40.832 40.800 0.056 0.000 1.093 178 D HN 0.222 nan 8.370 nan 0.000 0.497 179 R N 1.300 121.581 120.500 -0.365 0.000 2.117 179 R HA -0.151 4.183 4.340 -0.011 0.000 0.243 179 R C 1.888 177.975 176.300 -0.355 0.000 1.143 179 R CA 1.698 57.367 56.100 -0.718 0.000 0.968 179 R CB -0.273 29.663 30.300 -0.605 0.000 0.863 179 R HN 0.394 nan 8.270 nan 0.000 0.444 180 G N -0.383 108.299 108.800 -0.196 0.000 2.446 180 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.217 180 G HA3 -0.334 3.619 3.960 -0.011 0.000 0.217 180 G C 1.412 176.257 174.900 -0.092 0.000 1.168 180 G CA 0.981 46.012 45.100 -0.114 0.000 0.771 180 G HN 0.438 nan 8.290 nan 0.000 0.551 181 S N -0.690 114.970 115.700 -0.068 0.000 2.368 181 S HA -0.162 4.302 4.470 -0.011 0.000 0.225 181 S C 2.100 176.552 174.600 -0.246 0.000 1.030 181 S CA 1.532 59.728 58.200 -0.008 0.000 0.999 181 S CB -0.472 62.843 63.200 0.192 0.000 0.844 181 S HN 0.524 nan 8.310 nan 0.000 0.459 182 Y N 2.288 122.130 120.300 -0.763 0.000 2.097 182 Y HA -0.130 4.415 4.550 -0.008 0.000 0.282 182 Y C 2.136 177.803 175.900 -0.388 0.000 1.152 182 Y CA 1.838 59.300 58.100 -1.062 0.000 1.136 182 Y CB -0.914 36.986 38.460 -0.932 0.000 0.975 182 Y HN 0.109 nan 8.280 nan 0.000 0.498 183 V N 1.021 120.638 119.914 -0.494 0.000 2.287 183 V HA -0.288 3.826 4.120 -0.011 0.000 0.248 183 V C 2.462 178.534 176.094 -0.037 0.000 1.053 183 V CA 2.279 64.338 62.300 -0.402 0.000 1.027 183 V CB -0.658 31.028 31.823 -0.228 0.000 0.646 183 V HN 0.397 nan 8.190 nan 0.000 0.447 184 E N 0.237 120.480 120.200 0.072 0.000 2.085 184 E HA -0.189 4.155 4.350 -0.011 0.000 0.194 184 E C 2.109 178.865 176.600 0.260 0.000 0.994 184 E CA 1.161 57.715 56.400 0.258 0.000 0.801 184 E CB -0.530 29.259 29.700 0.149 0.000 0.743 184 E HN 0.619 nan 8.360 nan 0.000 0.453 185 N N -0.147 118.631 118.700 0.130 0.000 2.270 185 N HA -0.144 4.589 4.740 -0.011 0.000 0.181 185 N C 1.661 177.213 175.510 0.071 0.000 1.016 185 N CA 0.632 53.797 53.050 0.192 0.000 0.870 185 N CB -0.284 38.449 38.487 0.409 0.000 0.979 185 N HN 0.262 nan 8.380 nan 0.000 0.431 186 W N 1.131 122.277 121.300 -0.255 0.000 2.350 186 W HA -0.157 4.497 4.660 -0.010 0.000 0.289 186 W C 1.288 177.626 176.519 -0.301 0.000 1.215 186 W CA 0.974 58.108 57.345 -0.352 0.000 1.236 186 W CB -0.642 28.419 29.460 -0.665 0.000 1.130 186 W HN 0.082 nan 8.180 nan 0.000 0.541 187 W N 0.886 122.087 121.300 -0.166 0.000 2.364 187 W HA -0.205 4.449 4.660 -0.009 0.000 0.281 187 W C 2.038 178.322 176.519 -0.392 0.000 1.219 187 W CA 1.147 58.306 57.345 -0.310 0.000 1.220 187 W CB -0.833 28.633 29.460 0.009 0.000 1.127 187 W HN -0.142 nan 8.180 nan 0.000 0.556 188 N N 0.116 118.654 118.700 -0.271 0.000 2.550 188 N HA -0.072 4.661 4.740 -0.011 0.000 0.186 188 N C 1.291 176.535 175.510 -0.444 0.000 1.110 188 N CA 1.524 54.298 53.050 -0.461 0.000 0.912 188 N CB 0.065 37.886 38.487 -1.112 0.000 0.968 188 N HN 0.255 nan 8.380 nan 0.000 0.448 189 V N -3.061 116.564 119.914 -0.482 0.000 3.253 189 V HA 0.291 4.405 4.120 -0.011 0.000 0.320 189 V C 0.465 176.222 176.094 -0.561 0.000 1.442 189 V CA -0.389 61.664 62.300 -0.412 0.000 1.097 189 V CB -0.024 31.633 31.823 -0.277 0.000 1.008 189 V HN -0.273 nan 8.190 nan 0.000 0.463 190 V N 3.107 122.572 119.914 -0.749 0.000 2.529 190 V HA 0.176 4.290 4.120 -0.011 0.000 0.292 190 V C 0.719 176.410 176.094 -0.672 0.000 1.028 190 V CA 0.480 62.221 62.300 -0.932 0.000 1.074 190 V CB 0.599 31.665 31.823 -1.262 0.000 0.958 190 V HN 0.635 nan 8.190 nan 0.000 0.481 191 N N 4.366 122.746 118.700 -0.533 0.000 2.868 191 N HA 0.143 4.877 4.740 -0.011 0.000 0.252 191 N C 0.546 175.912 175.510 -0.240 0.000 1.130 191 N CA -0.269 52.614 53.050 -0.278 0.000 1.026 191 N CB 0.083 38.483 38.487 -0.144 0.000 1.335 191 N HN 0.692 nan 8.380 nan 0.000 0.516 192 W N 1.117 122.376 121.300 -0.068 0.000 2.392 192 W HA -0.085 4.569 4.660 -0.009 0.000 0.279 192 W C 1.497 177.993 176.519 -0.039 0.000 1.225 192 W CA 0.010 57.324 57.345 -0.051 0.000 1.233 192 W CB 0.301 29.716 29.460 -0.075 0.000 1.122 192 W HN 0.388 nan 8.180 nan 0.000 0.561 193 D N -0.034 120.457 120.400 0.151 0.000 2.117 193 D HA -0.233 4.401 4.640 -0.011 0.000 0.197 193 D C 1.757 178.092 176.300 0.059 0.000 0.987 193 D CA 1.724 55.775 54.000 0.085 0.000 0.829 193 D CB -0.759 40.071 40.800 0.049 0.000 0.961 193 D HN 0.258 nan 8.370 nan 0.000 0.460 194 D N 0.597 121.015 120.400 0.030 0.000 2.097 194 D HA -0.122 4.512 4.640 -0.011 0.000 0.197 194 D C 2.116 178.433 176.300 0.029 0.000 0.984 194 D CA 0.790 54.800 54.000 0.016 0.000 0.826 194 D CB 0.251 41.047 40.800 -0.006 0.000 0.973 194 D HN -0.007 nan 8.370 nan 0.000 0.460 195 V N 0.956 120.893 119.914 0.039 0.000 2.332 195 V HA -0.226 3.887 4.120 -0.011 0.000 0.248 195 V C 2.556 178.721 176.094 0.119 0.000 1.055 195 V CA 2.054 64.409 62.300 0.091 0.000 1.038 195 V CB -0.682 31.228 31.823 0.145 0.000 0.651 195 V HN 0.202 nan 8.190 nan 0.000 0.450 196 E N 0.736 121.015 120.200 0.132 0.000 2.077 196 E HA -0.225 4.119 4.350 -0.011 0.000 0.193 196 E C 2.165 178.787 176.600 0.036 0.000 0.989 196 E CA 1.621 58.072 56.400 0.085 0.000 0.800 196 E CB -0.240 29.505 29.700 0.076 0.000 0.746 196 E HN 0.546 nan 8.360 nan 0.000 0.452 197 K N -0.223 120.195 120.400 0.030 0.000 2.057 197 K HA -0.086 4.227 4.320 -0.011 0.000 0.207 197 K C 2.382 178.977 176.600 -0.008 0.000 1.049 197 K CA 1.381 57.672 56.287 0.008 0.000 0.931 197 K CB -0.109 32.398 32.500 0.011 0.000 0.714 197 K HN 0.062 nan 8.250 nan 0.000 0.440 198 R N 0.498 121.000 120.500 0.003 0.000 2.081 198 R HA -0.118 4.216 4.340 -0.011 0.000 0.235 198 R C 2.318 178.585 176.300 -0.055 0.000 1.131 198 R CA 0.964 57.058 56.100 -0.011 0.000 0.960 198 R CB -0.406 29.904 30.300 0.016 0.000 0.856 198 R HN 0.092 nan 8.270 nan 0.000 0.436 199 L N 1.656 122.854 121.223 -0.042 0.000 2.046 199 L HA -0.148 4.185 4.340 -0.011 0.000 0.208 199 L C 1.906 178.663 176.870 -0.188 0.000 1.077 199 L CA 1.803 56.573 54.840 -0.117 0.000 0.747 199 L CB -0.456 41.594 42.059 -0.015 0.000 0.896 199 L HN 0.135 nan 8.230 nan 0.000 0.432 200 E N -1.073 119.067 120.200 -0.100 0.000 2.070 200 E HA -0.268 4.076 4.350 -0.011 0.000 0.197 200 E C 2.119 178.648 176.600 -0.120 0.000 1.004 200 E CA 1.446 57.790 56.400 -0.093 0.000 0.805 200 E CB -0.017 29.655 29.700 -0.046 0.000 0.744 200 E HN 0.543 nan 8.360 nan 0.000 0.451 201 Q N -0.310 119.427 119.800 -0.105 0.000 2.084 201 Q HA -0.132 4.201 4.340 -0.011 0.000 0.202 201 Q C 2.103 178.012 176.000 -0.152 0.000 0.978 201 Q CA 1.364 57.111 55.803 -0.093 0.000 0.844 201 Q CB -0.439 28.267 28.738 -0.054 0.000 0.898 201 Q HN 0.270 nan 8.270 nan 0.000 0.426 202 A N 0.848 123.503 122.820 -0.275 0.000 1.877 202 A HA -0.136 4.177 4.320 -0.011 0.000 0.216 202 A C 2.294 179.494 177.584 -0.640 0.000 1.186 202 A CA 1.145 52.891 52.037 -0.485 0.000 0.620 202 A CB -0.807 17.720 19.000 -0.790 0.000 0.822 202 A HN 0.320 nan 8.150 nan 0.000 0.443 203 L N -0.151 120.674 121.223 -0.663 0.000 2.127 203 L HA -0.219 4.114 4.340 -0.011 0.000 0.211 203 L C 2.149 178.967 176.870 -0.086 0.000 1.089 203 L CA 1.247 55.898 54.840 -0.316 0.000 0.757 203 L CB -0.472 41.481 42.059 -0.177 0.000 0.899 203 L HN 0.392 nan 8.230 nan 0.000 0.434 204 N N -0.481 118.163 118.700 -0.093 0.000 2.333 204 N HA -0.069 4.664 4.740 -0.011 0.000 0.178 204 N C 1.248 176.756 175.510 -0.003 0.000 1.018 204 N CA 0.958 53.990 53.050 -0.030 0.000 0.882 204 N CB -0.017 38.450 38.487 -0.033 0.000 0.984 204 N HN 0.356 nan 8.380 nan 0.000 0.434 205 N N -0.471 118.223 118.700 -0.009 0.000 2.360 205 N HA 0.238 4.972 4.740 -0.011 0.000 0.211 205 N C 1.275 176.824 175.510 0.065 0.000 1.147 205 N CA 0.332 53.392 53.050 0.018 0.000 0.866 205 N CB 0.229 38.717 38.487 0.003 0.000 1.206 205 N HN 0.047 nan 8.380 nan 0.000 0.478 206 A N 1.327 124.220 122.820 0.122 0.000 1.854 206 A HA -0.081 4.233 4.320 -0.011 0.000 0.214 206 A C 1.982 179.738 177.584 0.288 0.000 1.192 206 A CA 1.335 53.519 52.037 0.246 0.000 0.611 206 A CB -0.443 18.799 19.000 0.405 0.000 0.832 206 A HN 0.180 nan 8.150 nan 0.000 0.442 207 K N -0.150 120.424 120.400 0.290 0.000 2.044 207 K HA -0.151 4.162 4.320 -0.011 0.000 0.210 207 K C -1.038 175.666 176.600 0.173 0.000 1.049 207 K CA 1.897 58.330 56.287 0.243 0.000 0.927 207 K CB -0.942 31.673 32.500 0.192 0.000 0.713 207 K HN 0.312 nan 8.250 nan 0.000 0.443 208 P HA -0.124 nan 4.420 nan 0.000 0.223 208 P C 0.836 178.115 177.300 -0.036 0.000 1.144 208 P CA 1.010 64.133 63.100 0.038 0.000 0.783 208 P CB -0.003 31.711 31.700 0.024 0.000 0.771 209 L N -3.334 117.819 121.223 -0.116 0.000 2.275 209 L HA -0.147 4.187 4.340 -0.011 0.000 0.215 209 L C 1.624 178.115 176.870 -0.633 0.000 1.119 209 L CA 1.483 56.065 54.840 -0.430 0.000 0.790 209 L CB -0.539 41.108 42.059 -0.687 0.000 0.919 209 L HN 0.062 nan 8.230 nan 0.000 0.443 210 Y N -2.045 118.279 120.300 0.041 0.000 2.723 210 Y HA 0.297 4.840 4.550 -0.011 0.000 0.272 210 Y C 0.656 176.572 175.900 0.026 0.000 1.142 210 Y CA -0.650 57.469 58.100 0.032 0.000 1.217 210 Y CB 0.512 38.992 38.460 0.033 0.000 1.391 210 Y HN -0.192 nan 8.280 nan 0.000 0.479 211 L N 2.378 123.706 121.223 0.174 0.000 2.283 211 L HA 0.374 4.707 4.340 -0.011 0.000 0.281 211 L C -0.904 176.004 176.870 0.063 0.000 1.033 211 L CA -0.318 54.583 54.840 0.102 0.000 0.848 211 L CB 0.831 42.947 42.059 0.094 0.000 1.226 211 L HN -0.003 nan 8.230 nan 0.000 0.429 212 L N 5.119 126.367 121.223 0.042 0.000 2.499 212 L HA 0.195 4.528 4.340 -0.011 0.000 0.273 212 L C -1.315 175.569 176.870 0.023 0.000 1.195 212 L CA -1.192 53.661 54.840 0.022 0.000 0.882 212 L CB -0.171 41.896 42.059 0.014 0.000 1.133 212 L HN 0.471 nan 8.230 nan 0.000 0.483 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.112 63.100 0.020 0.000 0.800 213 P CB 0.000 31.712 31.700 0.020 0.000 0.726