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 3ak2_1_A 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 L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 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 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 1.957 121.881 119.914 0.016 0.000 2.604 2 V HA 0.490 4.608 4.120 -0.003 0.000 0.305 2 V C 0.120 176.228 176.094 0.023 0.000 1.043 2 V CA -0.728 61.577 62.300 0.009 0.000 0.888 2 V CB 1.926 33.750 31.823 0.003 0.000 0.995 2 V HN 0.874 nan 8.190 nan 0.000 0.429 3 S N 4.020 119.719 115.700 -0.002 0.000 2.549 3 S HA 0.264 4.732 4.470 -0.003 0.000 0.286 3 S C 0.013 174.588 174.600 -0.041 0.000 1.314 3 S CA -0.506 57.688 58.200 -0.011 0.000 1.062 3 S CB -0.153 62.985 63.200 -0.102 0.000 0.865 3 S HN 0.590 nan 8.310 nan 0.000 0.498 4 F N 3.417 123.349 119.950 -0.030 0.000 2.595 4 F HA 0.300 4.826 4.527 -0.002 0.000 0.359 4 F C 0.420 176.177 175.800 -0.073 0.000 1.147 4 F CA -0.704 57.265 58.000 -0.051 0.000 1.341 4 F CB 0.269 39.237 39.000 -0.052 0.000 1.104 4 F HN 0.509 nan 8.300 nan 0.000 0.603 5 K N 3.387 123.769 120.400 -0.031 0.000 2.383 5 K HA 0.199 4.518 4.320 -0.003 0.000 0.286 5 K C -0.249 176.257 176.600 -0.156 0.000 1.051 5 K CA -0.535 55.672 56.287 -0.135 0.000 0.974 5 K CB 0.409 32.872 32.500 -0.061 0.000 0.968 5 K HN 0.707 nan 8.250 nan 0.000 0.475 6 R N 2.910 123.261 120.500 -0.248 0.000 2.543 6 R HA 0.106 4.445 4.340 -0.003 0.000 0.277 6 R C -0.750 175.474 176.300 -0.127 0.000 1.074 6 R CA 0.107 56.133 56.100 -0.124 0.000 1.076 6 R CB 0.185 30.414 30.300 -0.119 0.000 0.993 6 R HN 0.449 nan 8.270 nan 0.000 0.459 7 Y N 0.935 121.359 120.300 0.207 0.000 2.379 7 Y HA 0.155 4.704 4.550 -0.002 0.000 0.337 7 Y C 0.577 176.465 175.900 -0.020 0.000 1.238 7 Y CA 0.309 58.467 58.100 0.095 0.000 1.405 7 Y CB 0.757 39.204 38.460 -0.022 0.000 1.310 7 Y HN 0.422 nan 8.280 nan 0.000 0.569 8 E N 1.607 121.885 120.200 0.130 0.000 2.317 8 E HA 0.333 4.682 4.350 -0.003 0.000 0.270 8 E C -1.698 174.907 176.600 0.008 0.000 0.885 8 E CA -1.291 55.132 56.400 0.039 0.000 0.760 8 E CB 2.379 32.115 29.700 0.060 0.000 1.227 8 E HN 0.355 nan 8.360 nan 0.000 0.434 9 L N 4.547 125.719 121.223 -0.085 0.000 2.433 9 L HA 0.243 4.581 4.340 -0.003 0.000 0.275 9 L C -2.179 174.687 176.870 -0.008 0.000 1.128 9 L CA -1.083 53.660 54.840 -0.161 0.000 0.875 9 L CB 0.055 41.947 42.059 -0.279 0.000 1.171 9 L HN 0.361 nan 8.230 nan 0.000 0.463 10 P HA 0.343 nan 4.420 nan 0.000 0.277 10 P C -2.805 174.586 177.300 0.151 0.000 1.240 10 P CA -1.451 61.733 63.100 0.141 0.000 0.798 10 P CB 0.123 31.954 31.700 0.218 0.000 0.979 11 P HA 0.172 nan 4.420 nan 0.000 0.274 11 P C 0.069 177.183 177.300 -0.311 0.000 1.246 11 P CA -0.193 62.853 63.100 -0.091 0.000 0.795 11 P CB 0.741 32.372 31.700 -0.116 0.000 1.006 12 L N 2.257 123.064 121.223 -0.695 0.000 2.473 12 L HA 0.106 4.444 4.340 -0.003 0.000 0.268 12 L C -1.062 175.399 176.870 -0.681 0.000 1.215 12 L CA -1.444 52.875 54.840 -0.868 0.000 0.823 12 L CB -0.222 41.151 42.059 -1.144 0.000 1.099 12 L HN 0.298 nan 8.230 nan 0.000 0.483 13 P HA 0.021 nan 4.420 nan 0.000 0.245 13 P C -1.308 175.761 177.300 -0.385 0.000 1.212 13 P CA 0.716 63.519 63.100 -0.495 0.000 0.774 13 P CB 0.081 31.599 31.700 -0.304 0.000 0.999 14 Y N -3.960 116.242 120.300 -0.163 0.000 2.689 14 Y HA 0.408 4.956 4.550 -0.003 0.000 0.333 14 Y C -0.304 175.454 175.900 -0.236 0.000 1.208 14 Y CA -1.981 56.031 58.100 -0.147 0.000 1.055 14 Y CB -0.027 38.380 38.460 -0.089 0.000 1.304 14 Y HN -0.352 nan 8.280 nan 0.000 0.455 15 N N -0.104 118.622 118.700 0.044 0.000 2.399 15 N HA 0.056 4.795 4.740 -0.003 0.000 0.250 15 N C -0.122 175.391 175.510 0.005 0.000 1.272 15 N CA -0.440 52.554 53.050 -0.095 0.000 0.928 15 N CB 0.511 38.978 38.487 -0.032 0.000 1.158 15 N HN 0.616 nan 8.380 nan 0.000 0.463 16 Y N 0.566 120.898 120.300 0.054 0.000 2.256 16 Y HA -0.155 4.394 4.550 -0.003 0.000 0.288 16 Y C 1.952 177.904 175.900 0.087 0.000 1.155 16 Y CA 0.968 59.107 58.100 0.065 0.000 1.203 16 Y CB -0.387 38.098 38.460 0.041 0.000 0.980 16 Y HN 0.606 nan 8.280 nan 0.000 0.530 17 N N -0.176 118.645 118.700 0.201 0.000 2.322 17 N HA 0.117 4.855 4.740 -0.003 0.000 0.194 17 N C 1.237 176.793 175.510 0.077 0.000 1.126 17 N CA 0.723 53.851 53.050 0.129 0.000 0.845 17 N CB -0.456 38.088 38.487 0.096 0.000 0.976 17 N HN 0.160 nan 8.380 nan 0.000 0.475 18 A N 0.263 123.120 122.820 0.062 0.000 2.168 18 A HA 0.173 4.491 4.320 -0.003 0.000 0.215 18 A C 1.756 179.287 177.584 -0.087 0.000 1.152 18 A CA 0.396 52.423 52.037 -0.017 0.000 0.716 18 A CB -0.344 18.647 19.000 -0.015 0.000 0.794 18 A HN 0.327 nan 8.150 nan 0.000 0.465 19 L N -0.127 121.064 121.223 -0.055 0.000 2.667 19 L HA 0.147 4.486 4.340 -0.003 0.000 0.232 19 L C 0.047 176.983 176.870 0.109 0.000 1.138 19 L CA -0.243 54.591 54.840 -0.009 0.000 0.921 19 L CB -0.148 41.906 42.059 -0.009 0.000 1.180 19 L HN 0.359 nan 8.230 nan 0.000 0.487 20 E N 2.140 122.374 120.200 0.057 0.000 2.398 20 E HA 0.018 4.366 4.350 -0.003 0.000 0.263 20 E C -1.414 175.123 176.600 -0.105 0.000 1.046 20 E CA -1.268 55.133 56.400 0.001 0.000 0.908 20 E CB 0.749 30.449 29.700 0.000 0.000 0.963 20 E HN 0.005 nan 8.360 nan 0.000 0.431 21 P HA -0.049 nan 4.420 nan 0.000 0.255 21 P C 0.312 177.480 177.300 -0.220 0.000 1.248 21 P CA 0.763 63.687 63.100 -0.293 0.000 0.807 21 P CB 0.122 31.603 31.700 -0.364 0.000 1.150 22 Y N 0.610 121.001 120.300 0.152 0.000 2.263 22 Y HA 0.094 4.642 4.550 -0.003 0.000 0.292 22 Y C 1.551 177.680 175.900 0.382 0.000 1.130 22 Y CA 0.508 58.761 58.100 0.254 0.000 1.179 22 Y CB -0.104 38.466 38.460 0.183 0.000 0.998 22 Y HN -0.177 nan 8.280 nan 0.000 0.532 23 I N 1.374 122.199 120.570 0.425 0.000 2.468 23 I HA 0.233 4.401 4.170 -0.003 0.000 0.285 23 I C -0.527 175.754 176.117 0.274 0.000 1.039 23 I CA -1.162 60.398 61.300 0.434 0.000 1.074 23 I CB 1.769 40.079 38.000 0.516 0.000 1.228 23 I HN -0.037 nan 8.210 nan 0.000 0.436 24 I N 1.704 122.403 120.570 0.214 0.000 2.779 24 I HA 0.184 4.352 4.170 -0.003 0.000 0.285 24 I C 1.282 177.495 176.117 0.160 0.000 1.134 24 I CA -0.127 61.255 61.300 0.135 0.000 1.398 24 I CB 0.790 38.834 38.000 0.073 0.000 1.404 24 I HN 0.794 nan 8.210 nan 0.000 0.587 25 E N 2.526 122.801 120.200 0.126 0.000 2.097 25 E HA -0.299 4.050 4.350 -0.003 0.000 0.196 25 E C 1.832 178.491 176.600 0.098 0.000 1.000 25 E CA 2.021 58.504 56.400 0.138 0.000 0.804 25 E CB 0.025 29.792 29.700 0.112 0.000 0.740 25 E HN 0.883 nan 8.360 nan 0.000 0.454 26 E N 0.169 120.412 120.200 0.071 0.000 2.110 26 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 26 E C 2.173 178.816 176.600 0.072 0.000 0.988 26 E CA 1.151 57.574 56.400 0.039 0.000 0.804 26 E CB -0.076 29.646 29.700 0.037 0.000 0.745 26 E HN 0.373 nan 8.360 nan 0.000 0.458 27 I N 0.536 121.189 120.570 0.140 0.000 2.142 27 I HA -0.305 3.864 4.170 -0.003 0.000 0.240 27 I C 2.497 178.799 176.117 0.308 0.000 1.078 27 I CA 0.823 62.253 61.300 0.217 0.000 1.343 27 I CB -0.250 37.904 38.000 0.258 0.000 1.046 27 I HN 0.249 nan 8.210 nan 0.000 0.405 28 M N 0.390 120.180 119.600 0.316 0.000 2.108 28 M HA -0.250 4.229 4.480 -0.003 0.000 0.261 28 M C 2.278 178.675 176.300 0.163 0.000 1.066 28 M CA 1.760 57.285 55.300 0.374 0.000 1.107 28 M CB -1.244 31.599 32.600 0.405 0.000 1.356 28 M HN 0.194 nan 8.290 nan 0.000 0.406 29 K N 0.531 120.814 120.400 -0.194 0.000 2.001 29 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 29 K C 2.056 178.510 176.600 -0.243 0.000 1.048 29 K CA 1.074 56.919 56.287 -0.737 0.000 0.932 29 K CB -0.096 31.964 32.500 -0.734 0.000 0.715 29 K HN 0.232 nan 8.250 nan 0.000 0.437 30 L N -0.262 120.932 121.223 -0.048 0.000 2.046 30 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 30 L C 2.602 179.592 176.870 0.201 0.000 1.077 30 L CA 1.614 56.471 54.840 0.029 0.000 0.747 30 L CB -0.579 41.520 42.059 0.067 0.000 0.896 30 L HN 0.432 nan 8.230 nan 0.000 0.432 31 H N -1.484 117.742 119.070 0.261 0.000 2.353 31 H HA -0.223 4.331 4.556 -0.003 0.000 0.300 31 H C 2.421 178.040 175.328 0.484 0.000 1.090 31 H CA 1.682 58.009 56.048 0.465 0.000 1.327 31 H CB 0.239 30.412 29.762 0.684 0.000 1.383 31 H HN 0.376 nan 8.280 nan 0.000 0.508 32 H N 0.136 119.388 119.070 0.304 0.000 2.317 32 H HA -0.054 4.501 4.556 -0.003 0.000 0.304 32 H C 1.990 177.366 175.328 0.079 0.000 1.067 32 H CA 1.206 57.338 56.048 0.140 0.000 1.352 32 H CB 0.372 30.098 29.762 -0.061 0.000 1.398 32 H HN 0.484 nan 8.280 nan 0.000 0.510 33 Q N -0.192 119.564 119.800 -0.073 0.000 2.172 33 Q HA -0.061 4.277 4.340 -0.003 0.000 0.200 33 Q C 1.984 177.866 176.000 -0.197 0.000 0.964 33 Q CA 0.744 56.433 55.803 -0.189 0.000 0.855 33 Q CB 0.468 29.131 28.738 -0.126 0.000 0.918 33 Q HN 0.301 nan 8.270 nan 0.000 0.444 34 K N -0.540 119.743 120.400 -0.195 0.000 2.214 34 K HA 0.076 4.395 4.320 -0.003 0.000 0.210 34 K C 1.942 178.284 176.600 -0.430 0.000 1.036 34 K CA 0.763 56.851 56.287 -0.332 0.000 0.958 34 K CB -0.381 31.857 32.500 -0.436 0.000 0.973 34 K HN 0.241 nan 8.250 nan 0.000 0.466 35 H N 0.285 119.208 119.070 -0.245 0.000 2.284 35 H HA -0.063 4.492 4.556 -0.002 0.000 0.304 35 H C 2.239 177.150 175.328 -0.694 0.000 1.069 35 H CA 1.581 57.328 56.048 -0.502 0.000 1.327 35 H CB -0.392 29.075 29.762 -0.491 0.000 1.387 35 H HN 0.433 nan 8.280 nan 0.000 0.498 36 H N 0.628 119.534 119.070 -0.273 0.000 2.353 36 H HA -0.152 4.403 4.556 -0.002 0.000 0.300 36 H C 2.330 177.525 175.328 -0.223 0.000 1.090 36 H CA 0.994 56.916 56.048 -0.210 0.000 1.327 36 H CB 0.296 30.172 29.762 0.190 0.000 1.383 36 H HN 0.150 nan 8.280 nan 0.000 0.508 37 N N -0.249 118.341 118.700 -0.183 0.000 2.094 37 N HA -0.139 4.599 4.740 -0.003 0.000 0.191 37 N C 1.779 177.170 175.510 -0.199 0.000 1.023 37 N CA 2.039 54.949 53.050 -0.233 0.000 0.857 37 N CB -0.412 37.931 38.487 -0.241 0.000 1.013 37 N HN 0.270 nan 8.380 nan 0.000 0.426 38 T N -0.394 113.981 114.554 -0.298 0.000 2.788 38 T HA -0.117 4.232 4.350 -0.003 0.000 0.268 38 T C 1.212 175.829 174.700 -0.138 0.000 1.044 38 T CA 1.295 63.241 62.100 -0.256 0.000 1.139 38 T CB -0.393 68.269 68.868 -0.343 0.000 0.867 38 T HN 0.291 nan 8.240 nan 0.000 0.454 39 Y N 0.990 121.293 120.300 0.005 0.000 2.200 39 Y HA -0.015 4.534 4.550 -0.002 0.000 0.290 39 Y C 2.561 178.432 175.900 -0.047 0.000 1.137 39 Y CA -0.446 57.640 58.100 -0.023 0.000 1.163 39 Y CB -1.406 36.971 38.460 -0.139 0.000 0.988 39 Y HN 0.011 nan 8.280 nan 0.000 0.518 40 V N 0.591 120.527 119.914 0.037 0.000 2.255 40 V HA -0.334 3.784 4.120 -0.003 0.000 0.247 40 V C 2.221 178.329 176.094 0.023 0.000 1.051 40 V CA 2.166 64.395 62.300 -0.117 0.000 1.018 40 V CB -0.658 31.029 31.823 -0.228 0.000 0.641 40 V HN 0.364 nan 8.190 nan 0.000 0.445 41 K N 0.246 120.659 120.400 0.022 0.000 2.063 41 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 41 K C 2.267 178.940 176.600 0.122 0.000 1.048 41 K CA 1.521 57.847 56.287 0.065 0.000 0.928 41 K CB -0.703 31.810 32.500 0.023 0.000 0.713 41 K HN 0.565 nan 8.250 nan 0.000 0.442 42 G N 1.132 110.015 108.800 0.138 0.000 2.422 42 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.218 42 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.218 42 G C 1.623 176.649 174.900 0.210 0.000 1.146 42 G CA 0.921 46.134 45.100 0.188 0.000 0.769 42 G HN 0.355 nan 8.290 nan 0.000 0.547 43 A N 1.305 124.244 122.820 0.200 0.000 1.898 43 A HA -0.065 4.253 4.320 -0.003 0.000 0.216 43 A C 2.292 180.110 177.584 0.391 0.000 1.181 43 A CA 1.796 53.993 52.037 0.267 0.000 0.620 43 A CB -0.428 18.628 19.000 0.093 0.000 0.819 43 A HN 0.329 nan 8.150 nan 0.000 0.442 44 N N 0.632 119.559 118.700 0.378 0.000 2.120 44 N HA -0.116 4.622 4.740 -0.003 0.000 0.188 44 N C 1.867 177.520 175.510 0.239 0.000 1.024 44 N CA 1.583 54.863 53.050 0.383 0.000 0.852 44 N CB -0.603 38.123 38.487 0.398 0.000 1.003 44 N HN 0.470 nan 8.380 nan 0.000 0.424 45 A N 0.938 123.877 122.820 0.198 0.000 1.933 45 A HA 0.030 4.348 4.320 -0.003 0.000 0.218 45 A C 2.367 180.015 177.584 0.107 0.000 1.175 45 A CA 1.882 54.008 52.037 0.148 0.000 0.628 45 A CB -0.764 18.314 19.000 0.131 0.000 0.814 45 A HN 0.319 nan 8.150 nan 0.000 0.444 46 A N -0.255 122.643 122.820 0.130 0.000 1.902 46 A HA -0.020 4.298 4.320 -0.003 0.000 0.217 46 A C 2.142 179.705 177.584 -0.034 0.000 1.181 46 A CA 1.447 53.548 52.037 0.107 0.000 0.623 46 A CB -0.575 18.570 19.000 0.242 0.000 0.818 46 A HN 0.467 nan 8.150 nan 0.000 0.443 47 L N -0.875 120.241 121.223 -0.179 0.000 2.141 47 L HA -0.171 4.168 4.340 -0.003 0.000 0.209 47 L C 2.599 179.173 176.870 -0.494 0.000 1.094 47 L CA 1.608 56.088 54.840 -0.600 0.000 0.763 47 L CB -0.442 40.815 42.059 -1.337 0.000 0.908 47 L HN 0.604 nan 8.230 nan 0.000 0.437 48 E N 0.734 120.827 120.200 -0.179 0.000 2.077 48 E HA -0.240 4.109 4.350 -0.003 0.000 0.193 48 E C 2.102 178.747 176.600 0.075 0.000 0.989 48 E CA 1.195 57.674 56.400 0.133 0.000 0.800 48 E CB 0.180 30.012 29.700 0.219 0.000 0.746 48 E HN 0.391 nan 8.360 nan 0.000 0.452 49 K N 0.208 120.630 120.400 0.036 0.000 2.057 49 K HA -0.124 4.195 4.320 -0.003 0.000 0.207 49 K C 2.188 178.815 176.600 0.044 0.000 1.049 49 K CA 1.465 57.778 56.287 0.044 0.000 0.931 49 K CB -0.132 32.388 32.500 0.034 0.000 0.714 49 K HN 0.216 nan 8.250 nan 0.000 0.440 50 I N 1.086 121.647 120.570 -0.015 0.000 2.226 50 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 50 I C 2.633 178.792 176.117 0.071 0.000 1.100 50 I CA 1.300 62.597 61.300 -0.004 0.000 1.374 50 I CB -0.256 37.678 38.000 -0.111 0.000 1.057 50 I HN 0.285 nan 8.210 nan 0.000 0.413 51 E N 1.570 121.800 120.200 0.049 0.000 2.038 51 E HA -0.274 4.075 4.350 -0.003 0.000 0.195 51 E C 2.168 178.822 176.600 0.089 0.000 1.000 51 E CA 1.526 57.984 56.400 0.097 0.000 0.803 51 E CB 0.068 29.876 29.700 0.181 0.000 0.750 51 E HN 0.382 nan 8.360 nan 0.000 0.448 52 K N -0.731 119.726 120.400 0.095 0.000 2.097 52 K HA -0.219 4.099 4.320 -0.003 0.000 0.206 52 K C 2.236 178.880 176.600 0.073 0.000 1.049 52 K CA 1.551 57.884 56.287 0.076 0.000 0.933 52 K CB -0.349 32.198 32.500 0.077 0.000 0.717 52 K HN 0.304 nan 8.250 nan 0.000 0.442 53 H N 1.071 120.149 119.070 0.013 0.000 2.319 53 H HA -0.071 4.483 4.556 -0.002 0.000 0.299 53 H C 1.785 177.116 175.328 0.005 0.000 1.092 53 H CA 1.656 57.708 56.048 0.006 0.000 1.302 53 H CB -0.201 29.560 29.762 -0.002 0.000 1.373 53 H HN 0.039 nan 8.280 nan 0.000 0.497 54 L N 0.094 121.265 121.223 -0.086 0.000 2.201 54 L HA -0.103 4.235 4.340 -0.003 0.000 0.212 54 L C 2.069 178.871 176.870 -0.112 0.000 1.105 54 L CA 1.309 56.070 54.840 -0.132 0.000 0.775 54 L CB -0.209 41.857 42.059 0.012 0.000 0.913 54 L HN 0.292 nan 8.230 nan 0.000 0.440 55 K N 0.022 120.386 120.400 -0.061 0.000 2.487 55 K HA 0.129 4.448 4.320 -0.003 0.000 0.192 55 K C 1.067 177.633 176.600 -0.056 0.000 1.027 55 K CA 0.549 56.812 56.287 -0.040 0.000 1.054 55 K CB 0.226 32.724 32.500 -0.004 0.000 0.824 55 K HN 0.348 nan 8.250 nan 0.000 0.510 56 G N 2.190 110.929 108.800 -0.101 0.000 2.198 56 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.257 56 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.257 56 G C 0.302 175.179 174.900 -0.038 0.000 1.042 56 G CA 0.483 45.530 45.100 -0.088 0.000 0.791 56 G HN 0.475 nan 8.290 nan 0.000 0.502 57 E N -0.990 119.200 120.200 -0.018 0.000 2.340 57 E HA 0.340 4.689 4.350 -0.003 0.000 0.198 57 E C 1.417 178.030 176.600 0.023 0.000 0.961 57 E CA 0.900 57.305 56.400 0.007 0.000 0.905 57 E CB 0.490 30.200 29.700 0.017 0.000 0.884 57 E HN 0.886 nan 8.360 nan 0.000 0.491 58 I N -2.479 118.114 120.570 0.039 0.000 3.191 58 I HA 0.379 4.548 4.170 -0.003 0.000 0.313 58 I C -1.197 174.973 176.117 0.089 0.000 1.193 58 I CA -1.308 60.026 61.300 0.057 0.000 0.968 58 I CB 1.912 39.950 38.000 0.063 0.000 1.262 58 I HN -0.333 nan 8.210 nan 0.000 0.456 59 Q N 3.652 123.500 119.800 0.081 0.000 2.241 59 Q HA 0.644 4.982 4.340 -0.003 0.000 0.254 59 Q C -0.639 175.409 176.000 0.080 0.000 0.917 59 Q CA -0.453 55.409 55.803 0.098 0.000 0.919 59 Q CB 2.532 31.307 28.738 0.062 0.000 1.237 59 Q HN 0.748 nan 8.270 nan 0.000 0.434 60 I N -2.110 118.499 120.570 0.065 0.000 2.785 60 I HA 0.485 4.653 4.170 -0.003 0.000 0.302 60 I C -0.505 175.587 176.117 -0.041 0.000 1.069 60 I CA -1.105 60.190 61.300 -0.009 0.000 1.045 60 I CB 2.394 40.353 38.000 -0.067 0.000 1.236 60 I HN 0.225 nan 8.210 nan 0.000 0.429 61 D N 4.065 124.446 120.400 -0.032 0.000 2.380 61 D HA 0.220 4.858 4.640 -0.003 0.000 0.230 61 D C 0.902 177.169 176.300 -0.055 0.000 1.154 61 D CA -0.243 53.738 54.000 -0.032 0.000 0.859 61 D CB 1.783 42.577 40.800 -0.009 0.000 1.045 61 D HN 0.481 nan 8.370 nan 0.000 0.495 62 V N 5.309 125.170 119.914 -0.087 0.000 2.287 62 V HA -0.241 3.877 4.120 -0.003 0.000 0.248 62 V C 2.639 178.705 176.094 -0.047 0.000 1.053 62 V CA 2.060 64.296 62.300 -0.106 0.000 1.027 62 V CB -0.540 31.207 31.823 -0.126 0.000 0.646 62 V HN 0.596 nan 8.190 nan 0.000 0.447 63 R N 0.299 120.785 120.500 -0.024 0.000 2.083 63 R HA -0.184 4.155 4.340 -0.003 0.000 0.237 63 R C 2.274 178.584 176.300 0.018 0.000 1.137 63 R CA 1.864 57.965 56.100 0.001 0.000 0.951 63 R CB -0.506 29.796 30.300 0.003 0.000 0.851 63 R HN 0.471 nan 8.270 nan 0.000 0.434 64 A N 0.230 123.057 122.820 0.012 0.000 1.877 64 A HA -0.092 4.226 4.320 -0.003 0.000 0.216 64 A C 2.287 179.898 177.584 0.045 0.000 1.186 64 A CA 1.641 53.693 52.037 0.025 0.000 0.620 64 A CB -0.568 18.442 19.000 0.016 0.000 0.822 64 A HN 0.240 nan 8.150 nan 0.000 0.443 65 V N -0.128 119.804 119.914 0.030 0.000 2.427 65 V HA -0.292 3.827 4.120 -0.003 0.000 0.248 65 V C 2.605 178.758 176.094 0.098 0.000 1.051 65 V CA 2.188 64.517 62.300 0.049 0.000 1.048 65 V CB -0.717 31.107 31.823 0.001 0.000 0.666 65 V HN 0.564 nan 8.190 nan 0.000 0.456 66 M N -0.944 118.701 119.600 0.076 0.000 2.254 66 M HA -0.114 4.364 4.480 -0.003 0.000 0.265 66 M C 2.412 178.826 176.300 0.189 0.000 1.066 66 M CA 1.578 56.959 55.300 0.135 0.000 1.123 66 M CB -0.388 32.254 32.600 0.070 0.000 1.388 66 M HN 0.171 nan 8.290 nan 0.000 0.425 67 R N 0.448 121.027 120.500 0.132 0.000 2.081 67 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 67 R C 1.671 178.080 176.300 0.182 0.000 1.131 67 R CA 1.431 57.613 56.100 0.136 0.000 0.960 67 R CB -0.339 30.011 30.300 0.084 0.000 0.856 67 R HN 0.346 nan 8.270 nan 0.000 0.436 68 D N 0.051 120.559 120.400 0.179 0.000 2.097 68 D HA -0.182 4.456 4.640 -0.003 0.000 0.195 68 D C 1.546 178.010 176.300 0.274 0.000 0.989 68 D CA 1.031 55.161 54.000 0.218 0.000 0.827 68 D CB -0.328 40.578 40.800 0.176 0.000 0.966 68 D HN 0.121 nan 8.370 nan 0.000 0.456 69 F N 1.331 121.360 119.950 0.131 0.000 2.095 69 F HA -0.252 4.273 4.527 -0.003 0.000 0.298 69 F C 2.567 178.462 175.800 0.159 0.000 1.104 69 F CA 1.812 59.886 58.000 0.124 0.000 1.232 69 F CB -0.253 38.780 39.000 0.054 0.000 0.987 69 F HN -0.114 nan 8.300 nan 0.000 0.475 70 S N 0.077 115.825 115.700 0.081 0.000 2.359 70 S HA -0.316 4.152 4.470 -0.003 0.000 0.223 70 S C 2.082 176.698 174.600 0.027 0.000 1.039 70 S CA 1.786 59.990 58.200 0.006 0.000 1.042 70 S CB -1.102 62.181 63.200 0.139 0.000 0.915 70 S HN 0.525 nan 8.310 nan 0.000 0.439 71 F N 2.785 122.747 119.950 0.021 0.000 2.102 71 F HA -0.036 4.489 4.527 -0.003 0.000 0.298 71 F C 2.247 178.070 175.800 0.038 0.000 1.105 71 F CA 2.029 60.079 58.000 0.084 0.000 1.239 71 F CB -0.570 38.514 39.000 0.140 0.000 0.991 71 F HN 0.282 nan 8.300 nan 0.000 0.474 72 N N -0.857 117.868 118.700 0.040 0.000 2.250 72 N HA -0.199 4.539 4.740 -0.003 0.000 0.181 72 N C 1.870 177.228 175.510 -0.254 0.000 1.017 72 N CA 1.292 54.304 53.050 -0.064 0.000 0.866 72 N CB -0.815 37.788 38.487 0.193 0.000 0.985 72 N HN 0.435 nan 8.380 nan 0.000 0.429 73 Y N 2.198 122.191 120.300 -0.511 0.000 2.128 73 Y HA -0.206 4.343 4.550 -0.003 0.000 0.284 73 Y C 2.428 178.031 175.900 -0.495 0.000 1.154 73 Y CA 1.896 59.602 58.100 -0.657 0.000 1.149 73 Y CB -0.388 37.370 38.460 -1.169 0.000 0.976 73 Y HN 0.051 nan 8.280 nan 0.000 0.505 74 A N 0.253 122.868 122.820 -0.341 0.000 1.883 74 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 74 A C 2.484 179.639 177.584 -0.716 0.000 1.186 74 A CA 1.879 53.675 52.037 -0.401 0.000 0.624 74 A CB -1.793 17.088 19.000 -0.197 0.000 0.822 74 A HN 0.625 nan 8.150 nan 0.000 0.444 75 G N -1.219 106.972 108.800 -1.014 0.000 2.440 75 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.218 75 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.218 75 G C 1.527 176.007 174.900 -0.699 0.000 1.154 75 G CA 1.576 45.687 45.100 -1.648 0.000 0.767 75 G HN 0.737 nan 8.290 nan 0.000 0.552 76 H N 0.562 119.296 119.070 -0.560 0.000 2.270 76 H HA 0.045 4.599 4.556 -0.003 0.000 0.299 76 H C 2.353 177.438 175.328 -0.405 0.000 1.077 76 H CA 1.648 57.512 56.048 -0.306 0.000 1.294 76 H CB -0.478 29.085 29.762 -0.332 0.000 1.371 76 H HN 0.275 nan 8.280 nan 0.000 0.491 77 I N -0.508 119.565 120.570 -0.829 0.000 2.286 77 I HA -0.257 3.912 4.170 -0.003 0.000 0.248 77 I C 1.654 177.399 176.117 -0.621 0.000 1.115 77 I CA 1.059 61.902 61.300 -0.762 0.000 1.392 77 I CB -0.039 37.526 38.000 -0.725 0.000 1.065 77 I HN 0.291 nan 8.210 nan 0.000 0.418 78 M N -0.337 118.808 119.600 -0.759 0.000 2.117 78 M HA -0.227 4.252 4.480 -0.003 0.000 0.262 78 M C 2.232 177.985 176.300 -0.912 0.000 1.065 78 M CA 1.892 56.566 55.300 -1.044 0.000 1.114 78 M CB -1.805 29.736 32.600 -1.765 0.000 1.361 78 M HN 0.324 nan 8.290 nan 0.000 0.408 79 H N -0.397 118.222 119.070 -0.751 0.000 2.423 79 H HA -0.028 4.526 4.556 -0.003 0.000 0.297 79 H C 2.089 177.006 175.328 -0.686 0.000 1.075 79 H CA 1.877 57.454 56.048 -0.785 0.000 1.342 79 H CB -0.463 28.654 29.762 -1.075 0.000 1.395 79 H HN 0.310 nan 8.280 nan 0.000 0.530 80 T N 0.350 114.734 114.554 -0.283 0.000 2.759 80 T HA -0.111 4.237 4.350 -0.003 0.000 0.269 80 T C 2.015 176.680 174.700 -0.059 0.000 1.042 80 T CA 1.315 63.405 62.100 -0.017 0.000 1.140 80 T CB -0.162 68.620 68.868 -0.144 0.000 0.864 80 T HN 0.281 nan 8.240 nan 0.000 0.455 81 I N -0.127 120.339 120.570 -0.172 0.000 2.333 81 I HA -0.012 4.157 4.170 -0.003 0.000 0.246 81 I C 2.060 178.166 176.117 -0.017 0.000 1.106 81 I CA 0.706 61.951 61.300 -0.092 0.000 1.411 81 I CB -0.342 37.577 38.000 -0.135 0.000 1.082 81 I HN 0.118 nan 8.210 nan 0.000 0.420 82 F N 1.479 121.257 119.950 -0.287 0.000 2.091 82 F HA -0.245 4.281 4.527 -0.002 0.000 0.299 82 F C 2.044 177.833 175.800 -0.019 0.000 1.103 82 F CA 1.476 59.354 58.000 -0.202 0.000 1.228 82 F CB -0.648 38.106 39.000 -0.409 0.000 0.984 82 F HN 0.036 nan 8.300 nan 0.000 0.477 83 W N 1.348 122.686 121.300 0.063 0.000 2.353 83 W HA -0.128 4.531 4.660 -0.002 0.000 0.319 83 W C -0.218 176.298 176.519 -0.005 0.000 1.207 83 W CA 0.866 58.192 57.345 -0.032 0.000 1.291 83 W CB -2.307 27.140 29.460 -0.021 0.000 1.159 83 W HN 0.011 nan 8.180 nan 0.000 0.478 84 P HA -0.115 nan 4.420 nan 0.000 0.226 84 P C 0.322 177.660 177.300 0.063 0.000 1.153 84 P CA 1.402 64.575 63.100 0.122 0.000 0.777 84 P CB -0.323 31.424 31.700 0.078 0.000 0.794 85 N N -0.966 117.751 118.700 0.028 0.000 2.519 85 N HA -0.003 4.735 4.740 -0.003 0.000 0.186 85 N C 0.814 176.235 175.510 -0.147 0.000 1.062 85 N CA 0.417 53.440 53.050 -0.045 0.000 0.910 85 N CB -0.168 38.344 38.487 0.041 0.000 0.958 85 N HN 0.251 nan 8.380 nan 0.000 0.445 86 M N -0.253 119.304 119.600 -0.072 0.000 2.724 86 M HA 0.629 5.107 4.480 -0.003 0.000 0.310 86 M C -1.002 175.268 176.300 -0.050 0.000 1.217 86 M CA -0.707 54.500 55.300 -0.155 0.000 0.894 86 M CB 2.534 35.037 32.600 -0.161 0.000 1.719 86 M HN -0.191 nan 8.290 nan 0.000 0.479 87 A N 1.102 123.796 122.820 -0.210 0.000 2.612 87 A HA 0.833 5.151 4.320 -0.003 0.000 0.293 87 A C -2.983 174.442 177.584 -0.264 0.000 1.075 87 A CA -1.469 50.457 52.037 -0.185 0.000 0.680 87 A CB 1.148 20.109 19.000 -0.064 0.000 1.279 87 A HN 0.428 nan 8.150 nan 0.000 0.411 88 P HA 0.235 nan 4.420 nan 0.000 0.265 88 P C -2.503 174.759 177.300 -0.064 0.000 1.187 88 P CA -0.314 62.698 63.100 -0.147 0.000 0.766 88 P CB -0.355 31.296 31.700 -0.082 0.000 0.820 89 P HA 0.004 nan 4.420 nan 0.000 0.261 89 P C 1.052 178.368 177.300 0.027 0.000 1.173 89 P CA 1.510 64.637 63.100 0.045 0.000 0.760 89 P CB 0.051 31.871 31.700 0.199 0.000 0.783 90 G N 3.151 111.959 108.800 0.012 0.000 3.141 90 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.205 90 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.205 90 G C 1.262 176.164 174.900 0.003 0.000 1.924 90 G CA 0.293 45.400 45.100 0.012 0.000 1.573 90 G HN 0.565 nan 8.290 nan 0.000 0.591 91 K N 1.785 122.183 120.400 -0.004 0.000 2.097 91 K HA 0.166 4.484 4.320 -0.003 0.000 0.206 91 K C 1.475 178.063 176.600 -0.021 0.000 1.049 91 K CA 1.431 57.715 56.287 -0.004 0.000 0.933 91 K CB -0.574 31.924 32.500 -0.002 0.000 0.717 91 K HN 0.654 nan 8.250 nan 0.000 0.442 92 G N -0.218 108.547 108.800 -0.057 0.000 2.448 92 G HA2 0.482 4.441 3.960 -0.003 0.000 0.285 92 G HA3 0.482 4.441 3.960 -0.003 0.000 0.285 92 G C -0.136 174.712 174.900 -0.087 0.000 1.176 92 G CA -0.068 44.961 45.100 -0.118 0.000 0.852 92 G HN 0.563 nan 8.290 nan 0.000 0.530 93 G N -0.677 108.058 108.800 -0.108 0.000 2.627 93 G HA2 0.505 4.463 3.960 -0.003 0.000 0.214 93 G HA3 0.505 4.463 3.960 -0.003 0.000 0.214 93 G C 0.815 175.802 174.900 0.144 0.000 1.331 93 G CA 0.476 45.567 45.100 -0.014 0.000 0.891 93 G HN 2.860 nan 8.290 nan 0.000 0.539 94 G N -2.282 106.578 108.800 0.099 0.000 2.598 94 G HA2 0.422 4.381 3.960 -0.003 0.000 0.244 94 G HA3 0.422 4.381 3.960 -0.003 0.000 0.244 94 G C 0.487 175.332 174.900 -0.091 0.000 1.302 94 G CA 1.235 46.345 45.100 0.017 0.000 0.903 94 G HN 3.014 nan 8.290 nan 0.000 0.575 95 T N -0.382 113.944 114.554 -0.380 0.000 2.841 95 T HA 0.755 5.103 4.350 -0.003 0.000 0.283 95 T C -2.191 171.961 174.700 -0.912 0.000 1.000 95 T CA -0.659 60.876 62.100 -0.942 0.000 0.977 95 T CB 2.521 70.862 68.868 -0.878 0.000 0.979 95 T HN 0.784 nan 8.240 nan 0.000 0.446 96 P HA 0.473 nan 4.420 nan 0.000 0.274 96 P C 0.249 177.241 177.300 -0.514 0.000 1.237 96 P CA -0.129 62.401 63.100 -0.950 0.000 0.793 96 P CB 0.937 31.877 31.700 -1.268 0.000 0.977 97 G N -0.979 107.647 108.800 -0.291 0.000 3.122 97 G HA2 0.612 4.570 3.960 -0.003 0.000 0.180 97 G HA3 0.612 4.570 3.960 -0.003 0.000 0.180 97 G C 0.196 175.020 174.900 -0.127 0.000 1.279 97 G CA -0.232 44.756 45.100 -0.187 0.000 0.987 97 G HN 0.791 nan 8.290 nan 0.000 0.589 98 G N -0.376 108.376 108.800 -0.080 0.000 2.574 98 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.282 98 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.282 98 G C 1.208 176.085 174.900 -0.039 0.000 1.257 98 G CA 0.691 45.763 45.100 -0.047 0.000 0.956 98 G HN 0.680 nan 8.290 nan 0.000 0.560 99 R N -0.374 120.116 120.500 -0.016 0.000 2.115 99 R HA 0.038 4.377 4.340 -0.003 0.000 0.230 99 R C 2.849 179.152 176.300 0.006 0.000 1.111 99 R CA 1.474 57.574 56.100 0.001 0.000 0.976 99 R CB -1.254 29.054 30.300 0.013 0.000 0.870 99 R HN 0.412 nan 8.270 nan 0.000 0.445 100 V N 1.540 121.453 119.914 -0.002 0.000 2.255 100 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 100 V C 2.577 178.618 176.094 -0.088 0.000 1.051 100 V CA 2.053 64.346 62.300 -0.012 0.000 1.018 100 V CB -0.919 30.913 31.823 0.016 0.000 0.641 100 V HN 0.324 nan 8.190 nan 0.000 0.445 101 A N -0.127 122.609 122.820 -0.140 0.000 1.933 101 A HA -0.308 4.010 4.320 -0.003 0.000 0.218 101 A C 2.024 179.568 177.584 -0.067 0.000 1.175 101 A CA 2.252 54.198 52.037 -0.151 0.000 0.628 101 A CB -0.723 18.166 19.000 -0.184 0.000 0.814 101 A HN 0.635 nan 8.150 nan 0.000 0.444 102 D N -0.195 120.179 120.400 -0.043 0.000 2.097 102 D HA -0.126 4.513 4.640 -0.003 0.000 0.195 102 D C 1.840 178.140 176.300 -0.000 0.000 0.989 102 D CA 1.357 55.347 54.000 -0.018 0.000 0.827 102 D CB -0.193 40.601 40.800 -0.010 0.000 0.966 102 D HN 0.403 nan 8.370 nan 0.000 0.456 103 L N 0.076 121.309 121.223 0.016 0.000 2.093 103 L HA -0.081 4.258 4.340 -0.003 0.000 0.208 103 L C 2.558 179.453 176.870 0.041 0.000 1.085 103 L CA 0.541 55.399 54.840 0.029 0.000 0.755 103 L CB -0.335 41.771 42.059 0.077 0.000 0.904 103 L HN 0.190 nan 8.230 nan 0.000 0.435 104 I N -0.097 120.515 120.570 0.070 0.000 2.226 104 I HA -0.288 3.881 4.170 -0.003 0.000 0.245 104 I C 2.608 178.825 176.117 0.167 0.000 1.100 104 I CA 1.135 62.546 61.300 0.184 0.000 1.374 104 I CB -0.099 37.883 38.000 -0.029 0.000 1.057 104 I HN 0.268 nan 8.210 nan 0.000 0.413 105 E N 1.564 121.804 120.200 0.068 0.000 2.051 105 E HA -0.218 4.130 4.350 -0.003 0.000 0.192 105 E C 2.053 178.667 176.600 0.024 0.000 0.991 105 E CA 1.667 58.097 56.400 0.050 0.000 0.799 105 E CB -0.017 29.693 29.700 0.017 0.000 0.748 105 E HN 0.282 nan 8.360 nan 0.000 0.449 106 K N -0.516 119.879 120.400 -0.009 0.000 2.155 106 K HA -0.055 4.264 4.320 -0.003 0.000 0.203 106 K C 2.309 178.852 176.600 -0.094 0.000 1.052 106 K CA 1.372 57.635 56.287 -0.040 0.000 0.948 106 K CB 0.045 32.521 32.500 -0.040 0.000 0.728 106 K HN 0.221 nan 8.250 nan 0.000 0.448 107 Q N -1.140 118.553 119.800 -0.178 0.000 2.387 107 Q HA 0.091 4.430 4.340 -0.003 0.000 0.212 107 Q C 1.091 176.825 176.000 -0.445 0.000 0.925 107 Q CA 0.624 56.181 55.803 -0.411 0.000 0.901 107 Q CB 0.389 28.689 28.738 -0.729 0.000 1.020 107 Q HN 0.211 nan 8.270 nan 0.000 0.545 108 F N -0.530 119.464 119.950 0.074 0.000 2.695 108 F HA 0.348 4.873 4.527 -0.003 0.000 0.303 108 F C 1.171 177.012 175.800 0.070 0.000 1.091 108 F CA 0.431 58.492 58.000 0.101 0.000 1.300 108 F CB 0.865 39.983 39.000 0.198 0.000 1.071 108 F HN 0.114 nan 8.300 nan 0.000 0.578 109 G N 0.466 109.362 108.800 0.160 0.000 2.160 109 G HA2 0.180 4.139 3.960 -0.003 0.000 0.244 109 G HA3 0.180 4.139 3.960 -0.003 0.000 0.244 109 G C 0.542 175.511 174.900 0.115 0.000 1.022 109 G CA 0.166 45.328 45.100 0.105 0.000 0.741 109 G HN 1.160 nan 8.290 nan 0.000 0.508 110 G N -2.525 106.365 108.800 0.150 0.000 2.497 110 G HA2 0.258 4.217 3.960 -0.003 0.000 0.686 110 G HA3 0.258 4.217 3.960 -0.003 0.000 0.686 110 G C 0.254 175.263 174.900 0.181 0.000 1.288 110 G CA 0.070 45.252 45.100 0.136 0.000 0.899 110 G HN 1.406 nan 8.290 nan 0.000 0.608 111 F N 0.753 120.711 119.950 0.013 0.000 2.134 111 F HA 0.024 4.550 4.527 -0.002 0.000 0.299 111 F C 2.545 178.369 175.800 0.039 0.000 1.097 111 F CA 2.571 60.578 58.000 0.012 0.000 1.264 111 F CB 0.138 39.070 39.000 -0.113 0.000 1.001 111 F HN 0.498 nan 8.300 nan 0.000 0.479 112 E N 0.672 120.834 120.200 -0.063 0.000 2.072 112 E HA -0.189 4.160 4.350 -0.003 0.000 0.191 112 E C 2.181 178.661 176.600 -0.200 0.000 0.985 112 E CA 1.198 57.483 56.400 -0.193 0.000 0.801 112 E CB -0.404 29.261 29.700 -0.058 0.000 0.750 112 E HN 0.490 nan 8.360 nan 0.000 0.452 113 K N 0.098 120.459 120.400 -0.066 0.000 2.057 113 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 113 K C 2.121 178.689 176.600 -0.054 0.000 1.049 113 K CA 1.173 57.448 56.287 -0.021 0.000 0.931 113 K CB -0.345 32.200 32.500 0.077 0.000 0.714 113 K HN 0.073 nan 8.250 nan 0.000 0.440 114 F N 2.508 122.341 119.950 -0.196 0.000 2.095 114 F HA -0.227 4.299 4.527 -0.003 0.000 0.298 114 F C 2.243 177.825 175.800 -0.363 0.000 1.104 114 F CA 1.649 59.428 58.000 -0.367 0.000 1.232 114 F CB -0.175 38.599 39.000 -0.376 0.000 0.987 114 F HN -0.170 nan 8.300 nan 0.000 0.475 115 K N 0.473 120.357 120.400 -0.859 0.000 2.057 115 K HA -0.162 4.157 4.320 -0.003 0.000 0.207 115 K C 2.250 178.518 176.600 -0.553 0.000 1.049 115 K CA 1.321 56.959 56.287 -1.082 0.000 0.931 115 K CB -0.536 31.128 32.500 -1.393 0.000 0.714 115 K HN 0.370 nan 8.250 nan 0.000 0.440 116 A N 1.168 123.754 122.820 -0.390 0.000 1.902 116 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 116 A C 2.037 179.530 177.584 -0.152 0.000 1.181 116 A CA 1.381 53.292 52.037 -0.209 0.000 0.623 116 A CB -0.572 18.337 19.000 -0.152 0.000 0.818 116 A HN 0.395 nan 8.150 nan 0.000 0.443 117 L N -1.830 119.280 121.223 -0.189 0.000 2.044 117 L HA 0.020 4.359 4.340 -0.003 0.000 0.205 117 L C 2.183 178.967 176.870 -0.143 0.000 1.075 117 L CA 2.003 56.761 54.840 -0.138 0.000 0.747 117 L CB -0.799 41.196 42.059 -0.107 0.000 0.903 117 L HN 0.413 nan 8.230 nan 0.000 0.435 118 F N -0.292 119.421 119.950 -0.394 0.000 2.134 118 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 118 F C 2.487 178.235 175.800 -0.086 0.000 1.097 118 F CA 1.880 59.714 58.000 -0.276 0.000 1.264 118 F CB -0.284 38.452 39.000 -0.441 0.000 1.001 118 F HN 0.092 nan 8.300 nan 0.000 0.479 119 S N 0.258 116.090 115.700 0.221 0.000 2.368 119 S HA -0.189 4.279 4.470 -0.003 0.000 0.225 119 S C 2.271 176.843 174.600 -0.046 0.000 1.030 119 S CA 1.035 59.339 58.200 0.174 0.000 0.999 119 S CB -0.797 62.551 63.200 0.245 0.000 0.844 119 S HN 0.526 nan 8.310 nan 0.000 0.459 120 A N 1.600 124.375 122.820 -0.076 0.000 1.898 120 A HA 0.131 4.449 4.320 -0.003 0.000 0.216 120 A C 2.370 179.866 177.584 -0.147 0.000 1.181 120 A CA 1.667 53.645 52.037 -0.098 0.000 0.620 120 A CB -1.128 17.825 19.000 -0.079 0.000 0.819 120 A HN 0.508 nan 8.150 nan 0.000 0.442 121 A N -0.030 122.669 122.820 -0.201 0.000 1.883 121 A HA 0.097 4.415 4.320 -0.003 0.000 0.217 121 A C 2.523 179.926 177.584 -0.302 0.000 1.186 121 A CA 2.353 54.240 52.037 -0.251 0.000 0.624 121 A CB -1.075 17.733 19.000 -0.320 0.000 0.822 121 A HN 1.071 nan 8.150 nan 0.000 0.444 122 A N -0.385 122.192 122.820 -0.404 0.000 1.873 122 A HA -0.144 4.174 4.320 -0.003 0.000 0.215 122 A C 2.116 179.542 177.584 -0.262 0.000 1.186 122 A CA 1.794 53.596 52.037 -0.391 0.000 0.616 122 A CB -0.438 18.270 19.000 -0.487 0.000 0.823 122 A HN 0.537 nan 8.150 nan 0.000 0.442 123 K N -0.554 119.722 120.400 -0.208 0.000 2.147 123 K HA -0.093 4.225 4.320 -0.003 0.000 0.205 123 K C 1.567 178.083 176.600 -0.141 0.000 1.049 123 K CA 1.651 57.839 56.287 -0.164 0.000 0.936 123 K CB -0.234 32.192 32.500 -0.122 0.000 0.722 123 K HN 0.692 nan 8.250 nan 0.000 0.446 124 T N -1.653 112.819 114.554 -0.136 0.000 3.206 124 T HA 0.176 4.524 4.350 -0.003 0.000 0.253 124 T C 0.417 175.047 174.700 -0.117 0.000 1.042 124 T CA -0.534 61.499 62.100 -0.111 0.000 0.931 124 T CB -0.120 68.692 68.868 -0.093 0.000 1.029 124 T HN -0.247 nan 8.240 nan 0.000 0.564 125 V N 2.376 122.205 119.914 -0.141 0.000 2.557 125 V HA 0.085 4.203 4.120 -0.003 0.000 0.301 125 V C 0.677 176.691 176.094 -0.134 0.000 1.026 125 V CA -0.076 62.138 62.300 -0.142 0.000 1.137 125 V CB 0.373 32.093 31.823 -0.171 0.000 0.917 125 V HN 0.589 nan 8.190 nan 0.000 0.484 126 E N 4.196 124.322 120.200 -0.123 0.000 2.152 126 E HA 0.491 4.840 4.350 -0.003 0.000 0.285 126 E C 0.728 177.234 176.600 -0.156 0.000 1.043 126 E CA 0.627 56.957 56.400 -0.118 0.000 0.839 126 E CB 0.611 30.255 29.700 -0.093 0.000 1.069 126 E HN 0.978 nan 8.360 nan 0.000 0.399 127 G N 2.280 110.980 108.800 -0.168 0.000 2.525 127 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.248 127 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.248 127 G C -0.107 174.588 174.900 -0.341 0.000 1.238 127 G CA -0.265 44.692 45.100 -0.238 0.000 0.926 127 G HN 1.065 nan 8.290 nan 0.000 0.574 128 V N -1.105 118.474 119.914 -0.559 0.000 2.716 128 V HA 0.991 5.110 4.120 -0.003 0.000 0.304 128 V C 1.012 176.618 176.094 -0.813 0.000 1.053 128 V CA 0.936 62.699 62.300 -0.895 0.000 0.984 128 V CB 0.872 31.694 31.823 -1.669 0.000 1.021 128 V HN 2.846 nan 8.190 nan 0.000 0.467 129 G N 1.804 110.182 108.800 -0.704 0.000 2.452 129 G HA2 0.382 4.340 3.960 -0.003 0.000 0.224 129 G HA3 0.382 4.340 3.960 -0.003 0.000 0.224 129 G C -2.320 172.355 174.900 -0.375 0.000 1.208 129 G CA -0.503 44.439 45.100 -0.264 0.000 0.946 129 G HN 0.902 nan 8.290 nan 0.000 0.481 130 W N -0.273 120.969 121.300 -0.097 0.000 3.127 130 W HA 0.636 5.294 4.660 -0.004 0.000 0.330 130 W C 0.245 176.621 176.519 -0.238 0.000 1.187 130 W CA -0.237 57.009 57.345 -0.166 0.000 1.198 130 W CB 2.156 31.531 29.460 -0.142 0.000 1.408 130 W HN 0.909 nan 8.180 nan 0.000 0.529 131 G N 1.028 109.747 108.800 -0.136 0.000 2.338 131 G HA2 0.595 4.553 3.960 -0.003 0.000 0.298 131 G HA3 0.595 4.553 3.960 -0.003 0.000 0.298 131 G C -1.621 173.168 174.900 -0.184 0.000 1.140 131 G CA -0.502 44.360 45.100 -0.396 0.000 0.860 131 G HN 0.314 nan 8.290 nan 0.000 0.470 132 V N 3.228 123.084 119.914 -0.097 0.000 2.577 132 V HA 0.366 4.484 4.120 -0.003 0.000 0.303 132 V C -0.620 175.683 176.094 0.350 0.000 1.042 132 V CA -0.818 61.584 62.300 0.170 0.000 0.872 132 V CB 1.645 33.516 31.823 0.080 0.000 0.998 132 V HN 0.710 nan 8.190 nan 0.000 0.423 133 L N 5.057 126.614 121.223 0.557 0.000 2.272 133 L HA 0.912 5.251 4.340 -0.003 0.000 0.289 133 L C 0.139 177.210 176.870 0.335 0.000 1.032 133 L CA 0.190 55.333 54.840 0.505 0.000 0.810 133 L CB 0.915 43.313 42.059 0.565 0.000 1.205 133 L HN 0.813 nan 8.230 nan 0.000 0.422 134 A N 4.441 127.438 122.820 0.295 0.000 2.423 134 A HA 0.653 4.971 4.320 -0.003 0.000 0.304 134 A C -1.396 176.353 177.584 0.275 0.000 1.104 134 A CA -0.551 51.630 52.037 0.241 0.000 0.757 134 A CB 0.893 19.991 19.000 0.162 0.000 1.313 134 A HN 0.632 nan 8.150 nan 0.000 0.423 135 F N 1.576 121.596 119.950 0.116 0.000 2.405 135 F HA 0.442 4.968 4.527 -0.002 0.000 0.355 135 F C -0.066 175.777 175.800 0.072 0.000 1.121 135 F CA -0.445 57.614 58.000 0.098 0.000 1.112 135 F CB 0.999 40.052 39.000 0.089 0.000 1.126 135 F HN 0.564 nan 8.300 nan 0.000 0.481 136 D N 8.907 129.034 120.400 -0.456 0.000 2.347 136 D HA 0.240 4.878 4.640 -0.003 0.000 0.235 136 D C -1.771 174.267 176.300 -0.437 0.000 1.149 136 D CA -2.639 51.163 54.000 -0.330 0.000 0.850 136 D CB 1.525 42.174 40.800 -0.251 0.000 1.061 136 D HN 0.258 nan 8.370 nan 0.000 0.487 137 P HA -0.100 nan 4.420 nan 0.000 0.223 137 P C 1.550 178.843 177.300 -0.011 0.000 1.151 137 P CA 0.645 63.779 63.100 0.057 0.000 0.787 137 P CB 0.419 32.254 31.700 0.224 0.000 0.788 138 L N -0.293 120.876 121.223 -0.091 0.000 2.217 138 L HA -0.025 4.314 4.340 -0.003 0.000 0.211 138 L C 2.217 179.043 176.870 -0.073 0.000 1.107 138 L CA 2.043 56.845 54.840 -0.064 0.000 0.783 138 L CB -1.114 40.896 42.059 -0.083 0.000 0.919 138 L HN 0.154 nan 8.230 nan 0.000 0.442 139 T N -5.871 108.601 114.554 -0.137 0.000 3.004 139 T HA 0.141 4.489 4.350 -0.003 0.000 0.266 139 T C 0.558 175.153 174.700 -0.175 0.000 0.986 139 T CA -0.325 61.695 62.100 -0.132 0.000 0.902 139 T CB 0.299 69.086 68.868 -0.135 0.000 1.118 139 T HN 0.254 nan 8.240 nan 0.000 0.522 140 E N 1.331 121.342 120.200 -0.314 0.000 2.360 140 E HA -0.171 4.177 4.350 -0.003 0.000 0.238 140 E C -0.535 175.816 176.600 -0.416 0.000 1.186 140 E CA 0.646 56.795 56.400 -0.418 0.000 0.719 140 E CB -1.306 28.450 29.700 0.092 0.000 1.236 140 E HN 0.755 nan 8.360 nan 0.000 0.386 141 E N -0.326 119.544 120.200 -0.550 0.000 2.359 141 E HA 0.521 4.870 4.350 -0.003 0.000 0.266 141 E C -0.048 176.406 176.600 -0.243 0.000 0.920 141 E CA -1.000 55.237 56.400 -0.272 0.000 0.788 141 E CB 1.564 31.152 29.700 -0.186 0.000 1.279 141 E HN 0.018 nan 8.360 nan 0.000 0.438 142 L N 1.734 122.943 121.223 -0.024 0.000 2.417 142 L HA 0.401 4.740 4.340 -0.003 0.000 0.268 142 L C 0.219 177.191 176.870 0.171 0.000 1.158 142 L CA -0.319 54.617 54.840 0.160 0.000 0.819 142 L CB 0.204 42.483 42.059 0.367 0.000 1.112 142 L HN 0.239 nan 8.230 nan 0.000 0.458 143 R N 3.074 123.734 120.500 0.267 0.000 2.673 143 R HA 0.608 4.947 4.340 -0.003 0.000 0.281 143 R C -1.116 175.393 176.300 0.348 0.000 0.991 143 R CA -0.724 55.539 56.100 0.272 0.000 0.896 143 R CB 2.264 32.636 30.300 0.120 0.000 1.201 143 R HN 0.507 nan 8.270 nan 0.000 0.457 144 I N 4.099 124.876 120.570 0.345 0.000 2.412 144 I HA 0.525 4.694 4.170 -0.003 0.000 0.296 144 I C 0.175 176.366 176.117 0.123 0.000 0.987 144 I CA -0.785 60.665 61.300 0.250 0.000 1.180 144 I CB 1.477 39.605 38.000 0.214 0.000 1.340 144 I HN 0.441 nan 8.210 nan 0.000 0.455 145 L N 2.907 124.169 121.223 0.063 0.000 2.502 145 L HA 0.629 4.968 4.340 -0.003 0.000 0.253 145 L C -1.466 175.378 176.870 -0.043 0.000 1.070 145 L CA -0.977 53.868 54.840 0.010 0.000 0.871 145 L CB 1.984 44.058 42.059 0.026 0.000 1.487 145 L HN 0.473 nan 8.230 nan 0.000 0.408 146 Q N 0.549 120.321 119.800 -0.046 0.000 2.226 146 Q HA 0.740 5.078 4.340 -0.003 0.000 0.256 146 Q C -1.320 174.681 176.000 0.000 0.000 0.962 146 Q CA -1.000 54.773 55.803 -0.050 0.000 0.887 146 Q CB 2.932 31.628 28.738 -0.071 0.000 1.282 146 Q HN 0.516 nan 8.270 nan 0.000 0.449 147 V N 1.685 121.629 119.914 0.051 0.000 2.540 147 V HA 0.276 4.394 4.120 -0.003 0.000 0.302 147 V C -0.553 175.613 176.094 0.119 0.000 1.035 147 V CA -0.749 61.608 62.300 0.095 0.000 0.873 147 V CB 1.870 33.764 31.823 0.117 0.000 0.992 147 V HN 0.725 nan 8.190 nan 0.000 0.428 148 E N 3.305 123.542 120.200 0.061 0.000 2.248 148 E HA 0.488 4.836 4.350 -0.003 0.000 0.272 148 E C -0.036 176.600 176.600 0.059 0.000 1.008 148 E CA -0.586 55.812 56.400 -0.003 0.000 0.856 148 E CB 1.461 31.130 29.700 -0.052 0.000 1.120 148 E HN 0.586 nan 8.360 nan 0.000 0.397 149 K N 0.336 120.702 120.400 -0.057 0.000 1.824 149 K HA -0.354 3.965 4.320 -0.003 0.000 0.120 149 K C 0.916 177.731 176.600 0.359 0.000 1.268 149 K CA 2.054 58.402 56.287 0.102 0.000 0.420 149 K CB -0.717 31.936 32.500 0.255 0.000 0.586 149 K HN 0.727 nan 8.250 nan 0.000 0.907 150 H N 0.483 119.826 119.070 0.455 0.000 3.046 150 H HA 0.126 4.680 4.556 -0.003 0.000 0.262 150 H C 0.484 175.819 175.328 0.011 0.000 1.044 150 H CA 0.360 56.502 56.048 0.157 0.000 1.209 150 H CB 0.287 29.890 29.762 -0.264 0.000 1.507 150 H HN 0.475 nan 8.280 nan 0.000 0.507 151 N N 0.176 118.991 118.700 0.192 0.000 2.471 151 N HA 0.072 4.810 4.740 -0.003 0.000 0.270 151 N C -1.288 174.288 175.510 0.109 0.000 1.490 151 N CA 0.045 53.169 53.050 0.125 0.000 0.850 151 N CB 0.152 38.731 38.487 0.154 0.000 1.411 151 N HN -0.072 nan 8.380 nan 0.000 0.488 152 V N 1.425 121.396 119.914 0.095 0.000 2.577 152 V HA 0.465 4.584 4.120 -0.003 0.000 0.303 152 V C 0.997 177.115 176.094 0.039 0.000 1.042 152 V CA -0.822 61.513 62.300 0.059 0.000 0.872 152 V CB 1.575 33.426 31.823 0.046 0.000 0.998 152 V HN 0.265 nan 8.190 nan 0.000 0.423 153 L N 1.047 122.284 121.223 0.024 0.000 4.610 153 L HA -0.157 4.181 4.340 -0.003 0.000 0.397 153 L C 0.657 177.534 176.870 0.012 0.000 0.806 153 L CA 0.544 55.392 54.840 0.013 0.000 2.169 153 L CB -1.079 40.983 42.059 0.005 0.000 1.402 153 L HN 0.685 nan 8.230 nan 0.000 0.603 154 M N 1.904 121.513 119.600 0.016 0.000 2.248 154 M HA 0.384 4.862 4.480 -0.003 0.000 0.337 154 M C 0.774 177.079 176.300 0.007 0.000 1.121 154 M CA 0.900 56.203 55.300 0.004 0.000 1.155 154 M CB 0.766 33.360 32.600 -0.009 0.000 1.514 154 M HN 0.240 nan 8.290 nan 0.000 0.452 155 T N 2.065 116.620 114.554 0.002 0.000 2.930 155 T HA 0.906 5.254 4.350 -0.003 0.000 0.290 155 T C -0.173 174.524 174.700 -0.004 0.000 1.052 155 T CA -0.713 61.385 62.100 -0.004 0.000 1.017 155 T CB 1.083 69.940 68.868 -0.018 0.000 1.137 155 T HN 0.943 nan 8.240 nan 0.000 0.511 156 A N 0.293 123.107 122.820 -0.010 0.000 2.448 156 A HA 0.604 4.923 4.320 -0.003 0.000 0.239 156 A C 1.654 179.175 177.584 -0.105 0.000 1.080 156 A CA 0.489 52.519 52.037 -0.013 0.000 0.779 156 A CB -1.188 17.810 19.000 -0.002 0.000 1.026 156 A HN 2.392 nan 8.150 nan 0.000 0.499 157 G N -0.338 108.379 108.800 -0.138 0.000 3.909 157 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.218 157 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.218 157 G C 0.403 175.267 174.900 -0.060 0.000 1.404 157 G CA 0.233 45.116 45.100 -0.362 0.000 0.905 157 G HN 1.126 nan 8.290 nan 0.000 0.589 158 L N 1.641 122.839 121.223 -0.041 0.000 2.601 158 L HA 0.300 4.638 4.340 -0.003 0.000 0.277 158 L C 0.458 177.385 176.870 0.095 0.000 1.219 158 L CA -0.051 54.809 54.840 0.034 0.000 0.915 158 L CB 0.636 42.709 42.059 0.023 0.000 1.160 158 L HN 0.170 nan 8.230 nan 0.000 0.494 159 V N 5.582 125.594 119.914 0.164 0.000 2.311 159 V HA 0.237 4.355 4.120 -0.003 0.000 0.275 159 V C -2.012 174.170 176.094 0.148 0.000 1.022 159 V CA -1.784 60.614 62.300 0.165 0.000 0.830 159 V CB 1.158 33.112 31.823 0.219 0.000 1.012 159 V HN 0.601 nan 8.190 nan 0.000 0.452 160 P HA 0.180 nan 4.420 nan 0.000 0.267 160 P C 0.765 178.118 177.300 0.090 0.000 1.209 160 P CA 0.195 63.340 63.100 0.076 0.000 0.763 160 P CB 0.513 32.201 31.700 -0.021 0.000 0.816 161 I N 0.985 121.640 120.570 0.141 0.000 4.139 161 I HA 0.379 4.548 4.170 -0.003 0.000 0.320 161 I C -0.116 176.076 176.117 0.125 0.000 1.290 161 I CA 0.237 61.613 61.300 0.126 0.000 1.253 161 I CB 0.411 38.501 38.000 0.150 0.000 1.122 161 I HN 0.070 nan 8.210 nan 0.000 0.421 162 L N 2.922 124.251 121.223 0.176 0.000 2.505 162 L HA 0.695 5.033 4.340 -0.003 0.000 0.266 162 L C -0.945 176.109 176.870 0.306 0.000 0.954 162 L CA -0.780 54.173 54.840 0.189 0.000 0.852 162 L CB 1.996 44.134 42.059 0.131 0.000 1.282 162 L HN 0.113 nan 8.230 nan 0.000 0.403 163 V N 3.131 123.242 119.914 0.329 0.000 2.876 163 V HA 0.702 4.821 4.120 -0.003 0.000 0.312 163 V C -0.982 175.356 176.094 0.407 0.000 1.085 163 V CA -0.678 61.832 62.300 0.350 0.000 0.945 163 V CB 1.904 33.816 31.823 0.148 0.000 1.017 163 V HN 0.849 nan 8.190 nan 0.000 0.428 164 I N 2.530 123.169 120.570 0.116 0.000 2.436 164 I HA 0.529 4.698 4.170 -0.003 0.000 0.289 164 I C -0.975 174.913 176.117 -0.382 0.000 1.010 164 I CA -0.302 60.777 61.300 -0.369 0.000 1.098 164 I CB 1.665 38.886 38.000 -1.297 0.000 1.266 164 I HN 0.926 nan 8.210 nan 0.000 0.434 165 D N 6.509 126.409 120.400 -0.834 0.000 2.325 165 D HA 0.162 4.801 4.640 -0.003 0.000 0.251 165 D C 0.505 176.460 176.300 -0.575 0.000 1.196 165 D CA -0.091 53.103 54.000 -1.344 0.000 0.866 165 D CB 1.397 41.103 40.800 -1.822 0.000 1.101 165 D HN 0.348 nan 8.370 nan 0.000 0.476 166 V N 1.559 121.175 119.914 -0.496 0.000 3.085 166 V HA 0.384 4.502 4.120 -0.003 0.000 0.345 166 V C 0.224 176.233 176.094 -0.142 0.000 1.397 166 V CA -1.025 61.188 62.300 -0.145 0.000 1.165 166 V CB -1.154 30.579 31.823 -0.150 0.000 1.153 166 V HN 0.269 nan 8.190 nan 0.000 0.495 167 W N 1.657 122.564 121.300 -0.654 0.000 2.209 167 W HA 0.261 4.920 4.660 -0.002 0.000 0.344 167 W C 1.640 177.701 176.519 -0.763 0.000 1.285 167 W CA 0.343 57.259 57.345 -0.715 0.000 1.267 167 W CB 0.330 29.134 29.460 -1.093 0.000 1.167 167 W HN 0.286 nan 8.180 nan 0.000 0.574 168 E N 0.486 120.391 120.200 -0.492 0.000 2.118 168 E HA -0.287 4.062 4.350 -0.003 0.000 0.195 168 E C 1.994 178.150 176.600 -0.740 0.000 0.992 168 E CA 1.674 57.617 56.400 -0.761 0.000 0.804 168 E CB -0.348 29.106 29.700 -0.410 0.000 0.741 168 E HN 0.652 nan 8.360 nan 0.000 0.458 169 H N -0.400 118.440 119.070 -0.384 0.000 2.518 169 H HA 0.091 4.645 4.556 -0.002 0.000 0.289 169 H C 1.754 176.801 175.328 -0.469 0.000 1.051 169 H CA 0.861 56.673 56.048 -0.394 0.000 1.280 169 H CB -0.035 29.385 29.762 -0.569 0.000 1.380 169 H HN 0.115 nan 8.280 nan 0.000 0.566 170 A N 0.817 123.298 122.820 -0.564 0.000 2.119 170 A HA -0.049 4.270 4.320 -0.003 0.000 0.216 170 A C 1.417 178.843 177.584 -0.263 0.000 1.152 170 A CA 0.948 52.777 52.037 -0.346 0.000 0.708 170 A CB -0.528 18.302 19.000 -0.283 0.000 0.805 170 A HN 0.767 nan 8.150 nan 0.000 0.460 171 Y N -7.552 112.546 120.300 -0.338 0.000 2.532 171 Y HA 0.321 4.870 4.550 -0.003 0.000 0.282 171 Y C 1.524 177.437 175.900 0.022 0.000 1.013 171 Y CA -0.531 57.407 58.100 -0.269 0.000 1.159 171 Y CB -0.286 37.696 38.460 -0.796 0.000 1.393 171 Y HN -0.001 nan 8.280 nan 0.000 0.580 172 Y N 1.805 121.903 120.300 -0.337 0.000 2.165 172 Y HA -0.166 4.382 4.550 -0.003 0.000 0.286 172 Y C 2.084 177.988 175.900 0.008 0.000 1.155 172 Y CA 2.252 60.270 58.100 -0.137 0.000 1.164 172 Y CB -0.123 38.190 38.460 -0.245 0.000 0.978 172 Y HN 0.208 nan 8.280 nan 0.000 0.513 173 L N -0.346 120.966 121.223 0.150 0.000 2.127 173 L HA -0.268 4.070 4.340 -0.003 0.000 0.211 173 L C 2.438 179.324 176.870 0.027 0.000 1.089 173 L CA 1.872 56.774 54.840 0.103 0.000 0.757 173 L CB -0.372 41.742 42.059 0.090 0.000 0.899 173 L HN 0.354 nan 8.230 nan 0.000 0.434 174 Q N -1.280 118.525 119.800 0.008 0.000 2.287 174 Q HA -0.078 4.260 4.340 -0.003 0.000 0.201 174 Q C 1.610 177.448 176.000 -0.270 0.000 0.946 174 Q CA 0.672 56.380 55.803 -0.159 0.000 0.868 174 Q CB 0.187 28.788 28.738 -0.228 0.000 0.967 174 Q HN 0.431 nan 8.270 nan 0.000 0.516 175 Y N 0.801 121.125 120.300 0.041 0.000 2.458 175 Y HA 0.168 4.717 4.550 -0.002 0.000 0.256 175 Y C 0.464 176.294 175.900 -0.118 0.000 1.159 175 Y CA -0.296 57.818 58.100 0.023 0.000 1.261 175 Y CB 0.635 39.159 38.460 0.106 0.000 1.119 175 Y HN -0.035 nan 8.280 nan 0.000 0.524 176 K N 0.140 120.408 120.400 -0.220 0.000 1.867 176 K HA -0.332 3.987 4.320 -0.003 0.000 0.140 176 K C 0.923 177.000 176.600 -0.871 0.000 1.408 176 K CA 1.618 57.421 56.287 -0.806 0.000 0.461 176 K CB -1.676 30.599 32.500 -0.374 0.000 0.594 176 K HN 0.488 nan 8.250 nan 0.000 0.888 177 N N 2.285 120.703 118.700 -0.470 0.000 2.512 177 N HA -0.122 4.617 4.740 -0.003 0.000 0.183 177 N C 0.221 175.745 175.510 0.023 0.000 1.073 177 N CA 0.954 53.974 53.050 -0.050 0.000 0.911 177 N CB -0.200 38.318 38.487 0.051 0.000 0.964 177 N HN 0.393 nan 8.380 nan 0.000 0.447 178 D N 1.708 122.103 120.400 -0.007 0.000 2.608 178 D HA 0.052 4.691 4.640 -0.003 0.000 0.224 178 D C 1.247 177.466 176.300 -0.135 0.000 1.123 178 D CA -0.270 53.722 54.000 -0.012 0.000 1.030 178 D CB -0.024 40.811 40.800 0.058 0.000 1.093 178 D HN 0.188 nan 8.370 nan 0.000 0.497 179 R N 1.232 121.552 120.500 -0.301 0.000 2.105 179 R HA -0.123 4.215 4.340 -0.003 0.000 0.239 179 R C 1.894 177.984 176.300 -0.351 0.000 1.135 179 R CA 1.544 57.252 56.100 -0.653 0.000 0.967 179 R CB -0.227 29.723 30.300 -0.583 0.000 0.861 179 R HN 0.405 nan 8.270 nan 0.000 0.442 180 G N -0.400 108.281 108.800 -0.199 0.000 2.446 180 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.217 180 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.217 180 G C 1.390 176.223 174.900 -0.112 0.000 1.168 180 G CA 0.963 45.987 45.100 -0.127 0.000 0.771 180 G HN 0.430 nan 8.290 nan 0.000 0.551 181 S N -0.676 114.968 115.700 -0.092 0.000 2.382 181 S HA -0.162 4.306 4.470 -0.003 0.000 0.228 181 S C 2.102 176.526 174.600 -0.294 0.000 1.027 181 S CA 1.510 59.679 58.200 -0.050 0.000 0.991 181 S CB -0.468 62.812 63.200 0.133 0.000 0.823 181 S HN 0.525 nan 8.310 nan 0.000 0.469 182 Y N 2.275 122.089 120.300 -0.810 0.000 2.128 182 Y HA -0.124 4.424 4.550 -0.003 0.000 0.284 182 Y C 2.117 177.779 175.900 -0.397 0.000 1.154 182 Y CA 1.845 59.300 58.100 -1.076 0.000 1.149 182 Y CB -0.891 36.987 38.460 -0.969 0.000 0.976 182 Y HN 0.118 nan 8.280 nan 0.000 0.505 183 V N 0.993 120.582 119.914 -0.541 0.000 2.343 183 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 183 V C 2.444 178.498 176.094 -0.066 0.000 1.051 183 V CA 2.221 64.250 62.300 -0.450 0.000 1.036 183 V CB -0.633 31.030 31.823 -0.267 0.000 0.654 183 V HN 0.387 nan 8.190 nan 0.000 0.451 184 E N 0.266 120.496 120.200 0.050 0.000 2.077 184 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 184 E C 2.106 178.862 176.600 0.260 0.000 0.989 184 E CA 1.086 57.636 56.400 0.251 0.000 0.800 184 E CB -0.495 29.288 29.700 0.138 0.000 0.746 184 E HN 0.603 nan 8.360 nan 0.000 0.452 185 N N -0.080 118.692 118.700 0.120 0.000 2.270 185 N HA -0.144 4.594 4.740 -0.003 0.000 0.181 185 N C 1.635 177.171 175.510 0.043 0.000 1.016 185 N CA 0.613 53.764 53.050 0.169 0.000 0.870 185 N CB -0.282 38.428 38.487 0.371 0.000 0.979 185 N HN 0.267 nan 8.380 nan 0.000 0.431 186 W N 1.095 122.236 121.300 -0.265 0.000 2.350 186 W HA -0.157 4.501 4.660 -0.002 0.000 0.289 186 W C 1.306 177.626 176.519 -0.331 0.000 1.215 186 W CA 0.977 58.105 57.345 -0.363 0.000 1.236 186 W CB -0.659 28.413 29.460 -0.646 0.000 1.130 186 W HN 0.079 nan 8.180 nan 0.000 0.541 187 W N 0.961 122.152 121.300 -0.181 0.000 2.364 187 W HA -0.230 4.428 4.660 -0.003 0.000 0.281 187 W C 2.069 178.348 176.519 -0.400 0.000 1.219 187 W CA 1.265 58.417 57.345 -0.321 0.000 1.220 187 W CB -0.910 28.544 29.460 -0.009 0.000 1.127 187 W HN -0.138 nan 8.180 nan 0.000 0.556 188 N N 0.156 118.683 118.700 -0.288 0.000 2.550 188 N HA -0.079 4.659 4.740 -0.003 0.000 0.186 188 N C 1.345 176.574 175.510 -0.468 0.000 1.110 188 N CA 1.595 54.350 53.050 -0.491 0.000 0.912 188 N CB -0.027 37.764 38.487 -1.159 0.000 0.968 188 N HN 0.272 nan 8.380 nan 0.000 0.448 189 V N -3.200 116.415 119.914 -0.499 0.000 3.346 189 V HA 0.280 4.398 4.120 -0.003 0.000 0.309 189 V C 0.570 176.331 176.094 -0.556 0.000 1.457 189 V CA -0.352 61.700 62.300 -0.414 0.000 1.069 189 V CB -0.035 31.621 31.823 -0.279 0.000 0.944 189 V HN -0.264 nan 8.190 nan 0.000 0.449 190 V N 3.292 122.745 119.914 -0.768 0.000 2.540 190 V HA 0.150 4.269 4.120 -0.003 0.000 0.297 190 V C 0.700 176.373 176.094 -0.702 0.000 1.024 190 V CA 0.530 62.252 62.300 -0.964 0.000 1.105 190 V CB 0.505 31.535 31.823 -1.322 0.000 0.938 190 V HN 0.643 nan 8.190 nan 0.000 0.482 191 N N 4.523 122.895 118.700 -0.546 0.000 2.719 191 N HA 0.139 4.878 4.740 -0.003 0.000 0.243 191 N C 0.525 175.878 175.510 -0.263 0.000 1.104 191 N CA -0.234 52.640 53.050 -0.293 0.000 0.981 191 N CB 0.099 38.499 38.487 -0.144 0.000 1.290 191 N HN 0.680 nan 8.380 nan 0.000 0.513 192 W N 1.173 122.435 121.300 -0.063 0.000 2.392 192 W HA -0.108 4.550 4.660 -0.003 0.000 0.279 192 W C 1.846 178.345 176.519 -0.034 0.000 1.225 192 W CA 0.241 57.558 57.345 -0.046 0.000 1.233 192 W CB 0.111 29.531 29.460 -0.067 0.000 1.122 192 W HN 0.504 nan 8.180 nan 0.000 0.561 193 D N 0.391 120.882 120.400 0.151 0.000 2.117 193 D HA -0.268 4.370 4.640 -0.003 0.000 0.197 193 D C 1.607 177.945 176.300 0.063 0.000 0.987 193 D CA 2.016 56.069 54.000 0.089 0.000 0.829 193 D CB -0.220 40.612 40.800 0.053 0.000 0.961 193 D HN 0.116 nan 8.370 nan 0.000 0.460 194 D N -1.094 119.326 120.400 0.034 0.000 2.117 194 D HA -0.132 4.507 4.640 -0.003 0.000 0.197 194 D C 2.074 178.396 176.300 0.037 0.000 0.987 194 D CA 1.434 55.448 54.000 0.022 0.000 0.829 194 D CB 0.069 40.869 40.800 0.000 0.000 0.961 194 D HN 0.134 nan 8.370 nan 0.000 0.460 195 V N 0.274 120.218 119.914 0.050 0.000 2.332 195 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 195 V C 2.399 178.569 176.094 0.126 0.000 1.055 195 V CA 2.046 64.408 62.300 0.103 0.000 1.038 195 V CB -0.750 31.177 31.823 0.173 0.000 0.651 195 V HN 0.256 nan 8.190 nan 0.000 0.450 196 E N 0.719 121.002 120.200 0.138 0.000 2.085 196 E HA -0.230 4.119 4.350 -0.003 0.000 0.194 196 E C 2.166 178.791 176.600 0.041 0.000 0.994 196 E CA 1.648 58.101 56.400 0.089 0.000 0.801 196 E CB -0.246 29.502 29.700 0.079 0.000 0.743 196 E HN 0.546 nan 8.360 nan 0.000 0.453 197 K N -0.271 120.150 120.400 0.036 0.000 2.097 197 K HA -0.081 4.238 4.320 -0.003 0.000 0.206 197 K C 2.381 178.981 176.600 -0.001 0.000 1.049 197 K CA 1.314 57.609 56.287 0.014 0.000 0.933 197 K CB -0.091 32.419 32.500 0.016 0.000 0.717 197 K HN 0.055 nan 8.250 nan 0.000 0.442 198 R N 0.495 121.002 120.500 0.011 0.000 2.075 198 R HA -0.116 4.222 4.340 -0.003 0.000 0.232 198 R C 2.331 178.605 176.300 -0.043 0.000 1.126 198 R CA 1.014 57.113 56.100 -0.002 0.000 0.963 198 R CB -0.423 29.892 30.300 0.025 0.000 0.858 198 R HN 0.093 nan 8.270 nan 0.000 0.435 199 L N 1.675 122.883 121.223 -0.026 0.000 2.046 199 L HA -0.178 4.161 4.340 -0.003 0.000 0.208 199 L C 2.230 178.994 176.870 -0.177 0.000 1.077 199 L CA 1.839 56.622 54.840 -0.096 0.000 0.747 199 L CB -0.569 41.494 42.059 0.007 0.000 0.896 199 L HN 0.192 nan 8.230 nan 0.000 0.432 200 E N -1.146 118.999 120.200 -0.092 0.000 2.058 200 E HA -0.280 4.069 4.350 -0.003 0.000 0.194 200 E C 2.020 178.551 176.600 -0.116 0.000 0.997 200 E CA 1.475 57.822 56.400 -0.087 0.000 0.801 200 E CB -0.037 29.639 29.700 -0.041 0.000 0.746 200 E HN 0.568 nan 8.360 nan 0.000 0.450 201 Q N -0.051 119.689 119.800 -0.100 0.000 2.084 201 Q HA -0.134 4.205 4.340 -0.003 0.000 0.202 201 Q C 2.090 177.999 176.000 -0.151 0.000 0.978 201 Q CA 1.441 57.190 55.803 -0.090 0.000 0.844 201 Q CB -0.516 28.191 28.738 -0.051 0.000 0.898 201 Q HN 0.384 nan 8.270 nan 0.000 0.426 202 A N 0.749 123.408 122.820 -0.269 0.000 1.902 202 A HA -0.128 4.191 4.320 -0.003 0.000 0.217 202 A C 2.292 179.471 177.584 -0.674 0.000 1.181 202 A CA 1.083 52.832 52.037 -0.480 0.000 0.623 202 A CB -0.761 17.803 19.000 -0.727 0.000 0.818 202 A HN 0.318 nan 8.150 nan 0.000 0.443 203 L N -0.407 120.409 121.223 -0.678 0.000 2.079 203 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 203 L C 2.231 179.037 176.870 -0.107 0.000 1.081 203 L CA 1.760 56.393 54.840 -0.345 0.000 0.752 203 L CB -0.525 41.425 42.059 -0.182 0.000 0.896 203 L HN 0.518 nan 8.230 nan 0.000 0.433 204 N N -0.865 117.772 118.700 -0.105 0.000 2.333 204 N HA -0.072 4.666 4.740 -0.003 0.000 0.178 204 N C 1.139 176.642 175.510 -0.012 0.000 1.018 204 N CA 0.976 54.003 53.050 -0.038 0.000 0.882 204 N CB 0.130 38.595 38.487 -0.037 0.000 0.984 204 N HN 0.380 nan 8.380 nan 0.000 0.434 205 N N -0.411 118.276 118.700 -0.021 0.000 2.382 205 N HA 0.205 4.943 4.740 -0.003 0.000 0.200 205 N C 1.323 176.867 175.510 0.056 0.000 1.122 205 N CA 0.111 53.167 53.050 0.010 0.000 0.870 205 N CB 0.373 38.859 38.487 -0.002 0.000 1.176 205 N HN 0.045 nan 8.380 nan 0.000 0.474 206 A N 1.539 124.423 122.820 0.106 0.000 1.854 206 A HA -0.096 4.222 4.320 -0.003 0.000 0.214 206 A C 1.967 179.716 177.584 0.275 0.000 1.192 206 A CA 1.295 53.468 52.037 0.227 0.000 0.611 206 A CB -0.429 18.794 19.000 0.371 0.000 0.832 206 A HN 0.144 nan 8.150 nan 0.000 0.442 207 K N -0.200 120.365 120.400 0.274 0.000 2.020 207 K HA -0.149 4.169 4.320 -0.003 0.000 0.212 207 K C -1.002 175.704 176.600 0.176 0.000 1.050 207 K CA 1.881 58.313 56.287 0.241 0.000 0.929 207 K CB -0.959 31.654 32.500 0.188 0.000 0.714 207 K HN 0.297 nan 8.250 nan 0.000 0.443 208 P HA -0.141 nan 4.420 nan 0.000 0.223 208 P C 0.838 178.118 177.300 -0.032 0.000 1.144 208 P CA 1.054 64.178 63.100 0.040 0.000 0.783 208 P CB -0.003 31.711 31.700 0.024 0.000 0.771 209 L N -3.364 117.792 121.223 -0.112 0.000 2.265 209 L HA -0.157 4.181 4.340 -0.003 0.000 0.215 209 L C 1.625 178.136 176.870 -0.599 0.000 1.117 209 L CA 1.513 56.104 54.840 -0.416 0.000 0.782 209 L CB -0.530 41.127 42.059 -0.670 0.000 0.914 209 L HN 0.075 nan 8.230 nan 0.000 0.441 210 Y N -2.256 118.070 120.300 0.042 0.000 2.652 210 Y HA 0.288 4.837 4.550 -0.002 0.000 0.274 210 Y C 0.522 176.440 175.900 0.029 0.000 1.148 210 Y CA -0.664 57.457 58.100 0.035 0.000 1.219 210 Y CB 0.342 38.824 38.460 0.037 0.000 1.337 210 Y HN -0.145 nan 8.280 nan 0.000 0.490 211 L N 0.000 121.327 121.223 0.174 0.000 2.949 211 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 211 L CA 0.000 54.904 54.840 0.107 0.000 0.813 211 L CB 0.000 42.119 42.059 0.101 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502