REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p7g_1_F DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.597 174.600 -0.005 0.000 1.055 12 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 12 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 13 V N 3.856 123.764 119.914 -0.009 0.000 2.529 13 V HA 0.490 4.610 4.120 0.000 0.000 0.292 13 V C 0.041 176.139 176.094 0.006 0.000 1.028 13 V CA 1.037 63.336 62.300 -0.002 0.000 1.074 13 V CB 0.176 31.993 31.823 -0.010 0.000 0.958 13 V HN 0.887 nan 8.190 nan 0.000 0.481 14 T N 0.639 115.201 114.554 0.014 0.000 3.483 14 T HA 0.503 4.853 4.350 0.000 0.000 0.329 14 T C -0.535 174.180 174.700 0.025 0.000 1.014 14 T CA -0.387 61.723 62.100 0.016 0.000 1.056 14 T CB 1.363 70.236 68.868 0.009 0.000 1.090 14 T HN 0.816 nan 8.240 nan 0.000 0.460 15 T N 0.749 115.323 114.554 0.034 0.000 2.952 15 T HA 0.750 5.100 4.350 0.000 0.000 0.286 15 T C -0.476 174.244 174.700 0.034 0.000 1.024 15 T CA -1.053 61.075 62.100 0.047 0.000 1.029 15 T CB 1.361 70.273 68.868 0.073 0.000 1.094 15 T HN 0.589 nan 8.240 nan 0.000 0.515 16 K N 1.595 122.014 120.400 0.032 0.000 2.110 16 K HA 0.561 4.881 4.320 0.000 0.000 0.263 16 K C -0.108 176.480 176.600 -0.019 0.000 0.975 16 K CA -0.902 55.368 56.287 -0.029 0.000 0.895 16 K CB 1.233 33.679 32.500 -0.090 0.000 1.060 16 K HN 0.507 nan 8.250 nan 0.000 0.448 17 R N 1.077 121.529 120.500 -0.081 0.000 2.856 17 R HA 0.467 4.807 4.340 0.000 0.000 0.258 17 R C -0.335 175.855 176.300 -0.183 0.000 1.066 17 R CA -0.837 55.267 56.100 0.007 0.000 1.045 17 R CB 0.373 30.697 30.300 0.040 0.000 1.178 17 R HN 0.473 nan 8.270 nan 0.000 0.499 18 Y N -0.922 119.372 120.300 -0.010 0.000 2.567 18 Y HA 0.594 5.145 4.550 0.001 0.000 0.333 18 Y C 0.820 176.655 175.900 -0.109 0.000 1.106 18 Y CA -0.666 57.416 58.100 -0.030 0.000 1.157 18 Y CB 1.758 40.177 38.460 -0.069 0.000 1.277 18 Y HN 0.647 nan 8.280 nan 0.000 0.490 19 T N -1.379 113.185 114.554 0.016 0.000 2.868 19 T HA 0.476 4.826 4.350 0.000 0.000 0.306 19 T C -1.563 173.081 174.700 -0.093 0.000 1.224 19 T CA -0.940 61.126 62.100 -0.056 0.000 1.012 19 T CB 1.294 70.156 68.868 -0.010 0.000 1.221 19 T HN 0.529 nan 8.240 nan 0.000 0.499 20 L N 2.918 124.046 121.223 -0.158 0.000 2.407 20 L HA 0.447 4.787 4.340 0.000 0.000 0.282 20 L C -2.297 174.559 176.870 -0.024 0.000 1.110 20 L CA -1.190 53.497 54.840 -0.255 0.000 0.863 20 L CB -0.467 41.367 42.059 -0.375 0.000 1.207 20 L HN 0.512 nan 8.230 nan 0.000 0.454 21 P HA 0.031 nan 4.420 nan 0.000 0.271 21 P C -2.074 175.382 177.300 0.261 0.000 1.228 21 P CA -0.700 62.548 63.100 0.247 0.000 0.797 21 P CB -0.023 31.906 31.700 0.382 0.000 0.914 22 P HA -0.175 nan 4.420 nan 0.000 0.214 22 P C 0.761 177.941 177.300 -0.200 0.000 1.163 22 P CA 1.416 64.528 63.100 0.019 0.000 0.889 22 P CB -0.012 31.687 31.700 -0.001 0.000 0.790 23 L N -7.563 113.414 121.223 -0.410 0.000 2.058 23 L HA -0.046 4.294 4.340 0.000 0.000 0.485 23 L C -2.256 174.243 176.870 -0.618 0.000 0.735 23 L CA 0.404 54.699 54.840 -0.909 0.000 2.852 23 L CB -2.749 38.610 42.059 -1.167 0.000 0.918 23 L HN -0.087 nan 8.230 nan 0.000 0.669 24 P HA 0.047 nan 4.420 nan 0.000 0.267 24 P C -0.098 177.129 177.300 -0.122 0.000 1.145 24 P CA 2.035 65.028 63.100 -0.178 0.000 0.753 24 P CB -0.106 31.569 31.700 -0.041 0.000 0.748 25 Y N -0.313 119.950 120.300 -0.061 0.000 4.888 25 Y HA -0.117 4.433 4.550 0.000 0.000 0.284 25 Y C 0.248 176.115 175.900 -0.055 0.000 0.824 25 Y CA 0.062 58.135 58.100 -0.045 0.000 1.672 25 Y CB -2.504 35.929 38.460 -0.044 0.000 1.061 25 Y HN 0.538 nan 8.280 nan 0.000 0.499 26 A N 0.868 123.515 122.820 -0.288 0.000 2.606 26 A HA 0.081 4.401 4.320 0.000 0.000 0.224 26 A C 0.464 177.992 177.584 -0.093 0.000 1.349 26 A CA 1.120 52.997 52.037 -0.267 0.000 1.243 26 A CB -0.677 18.287 19.000 -0.060 0.000 1.027 26 A HN 1.114 nan 8.150 nan 0.000 0.488 27 Y N 0.454 120.640 120.300 -0.190 0.000 2.963 27 Y HA -0.309 4.241 4.550 0.000 0.000 0.398 27 Y C 1.441 177.336 175.900 -0.009 0.000 1.012 27 Y CA 2.128 60.179 58.100 -0.081 0.000 1.488 27 Y CB -0.444 37.977 38.460 -0.065 0.000 0.976 27 Y HN 1.082 nan 8.280 nan 0.000 0.532 28 N N 0.149 118.919 118.700 0.117 0.000 2.602 28 N HA -0.339 4.402 4.740 0.000 0.000 0.242 28 N C 0.199 175.767 175.510 0.097 0.000 1.200 28 N CA 0.682 53.798 53.050 0.110 0.000 0.848 28 N CB -0.291 38.266 38.487 0.118 0.000 1.195 28 N HN 0.734 nan 8.380 nan 0.000 0.585 29 A N 0.488 123.375 122.820 0.112 0.000 3.077 29 A HA 0.497 4.817 4.320 0.000 0.000 0.255 29 A C -0.205 177.491 177.584 0.188 0.000 1.728 29 A CA 0.183 52.294 52.037 0.122 0.000 1.383 29 A CB -0.156 18.923 19.000 0.131 0.000 1.097 29 A HN 0.422 nan 8.150 nan 0.000 0.634 30 L N -0.304 121.001 121.223 0.136 0.000 3.729 30 L HA 0.188 4.528 4.340 0.000 0.000 0.263 30 L C -0.210 176.715 176.870 0.093 0.000 0.992 30 L CA -0.364 54.574 54.840 0.164 0.000 1.118 30 L CB 0.687 42.913 42.059 0.277 0.000 1.885 30 L HN 0.730 nan 8.230 nan 0.000 0.531 31 E N 4.100 124.328 120.200 0.046 0.000 3.593 31 E HA -0.195 4.155 4.350 0.000 0.000 0.311 31 E C -1.933 174.596 176.600 -0.119 0.000 0.834 31 E CA -0.052 56.263 56.400 -0.141 0.000 1.014 31 E CB -0.051 29.689 29.700 0.066 0.000 1.006 31 E HN 0.542 nan 8.360 nan 0.000 0.521 32 P HA -0.092 nan 4.420 nan 0.000 0.239 32 P C -0.037 177.281 177.300 0.029 0.000 1.184 32 P CA 0.768 63.806 63.100 -0.103 0.000 0.760 32 P CB -0.046 31.568 31.700 -0.142 0.000 0.884 33 Y N -0.784 119.638 120.300 0.202 0.000 2.497 33 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 33 Y C 1.192 177.364 175.900 0.454 0.000 1.137 33 Y CA 0.087 58.387 58.100 0.332 0.000 1.285 33 Y CB -0.636 38.059 38.460 0.392 0.000 0.991 33 Y HN -0.031 nan 8.280 nan 0.000 0.556 34 I N -0.405 120.441 120.570 0.460 0.000 2.517 34 I HA 0.167 4.337 4.170 0.000 0.000 0.280 34 I C -0.145 176.141 176.117 0.282 0.000 1.061 34 I CA -0.633 60.944 61.300 0.461 0.000 1.091 34 I CB 1.191 39.523 38.000 0.554 0.000 1.205 34 I HN -0.217 nan 8.210 nan 0.000 0.459 35 S N 2.926 118.767 115.700 0.234 0.000 2.537 35 S HA -0.029 4.441 4.470 0.000 0.000 0.280 35 S C 1.396 176.104 174.600 0.179 0.000 1.335 35 S CA 0.450 58.755 58.200 0.174 0.000 1.025 35 S CB 0.883 64.174 63.200 0.153 0.000 0.836 35 S HN 0.799 nan 8.310 nan 0.000 0.523 36 A N 0.649 123.593 122.820 0.207 0.000 1.970 36 A HA -0.012 4.308 4.320 0.000 0.000 0.216 36 A C 2.014 179.837 177.584 0.399 0.000 1.170 36 A CA 1.158 53.412 52.037 0.362 0.000 0.645 36 A CB -0.423 18.836 19.000 0.432 0.000 0.816 36 A HN 0.904 nan 8.150 nan 0.000 0.447 37 E N -0.202 120.144 120.200 0.242 0.000 2.072 37 E HA -0.021 4.330 4.350 0.000 0.000 0.190 37 E C 0.632 177.345 176.600 0.189 0.000 0.982 37 E CA 0.010 56.527 56.400 0.195 0.000 0.803 37 E CB -0.129 29.648 29.700 0.129 0.000 0.755 37 E HN 0.620 nan 8.360 nan 0.000 0.453 41 L N 1.092 122.403 121.223 0.146 0.000 2.191 41 L HA -0.129 4.211 4.340 0.000 0.000 0.212 41 L C 2.143 179.065 176.870 0.088 0.000 1.103 41 L CA 1.708 56.573 54.840 0.041 0.000 0.769 41 L CB -0.357 41.712 42.059 0.017 0.000 0.908 41 L HN 0.419 nan 8.230 nan 0.000 0.438 42 H N -1.865 117.317 119.070 0.187 0.000 2.403 42 H HA -0.178 4.378 4.556 0.000 0.000 0.298 42 H C 2.273 177.870 175.328 0.448 0.000 1.059 42 H CA 1.348 57.608 56.048 0.354 0.000 1.363 42 H CB 0.454 30.541 29.762 0.541 0.000 1.410 42 H HN 0.300 nan 8.280 nan 0.000 0.528 43 H N -0.143 119.134 119.070 0.346 0.000 2.320 43 H HA 0.075 4.631 4.556 0.000 0.000 0.309 43 H C 2.215 177.623 175.328 0.133 0.000 1.057 43 H CA 1.268 57.467 56.048 0.252 0.000 1.374 43 H CB 0.320 29.965 29.762 -0.195 0.000 1.421 43 H HN 0.238 nan 8.280 nan 0.000 0.532 44 Q N -0.374 119.449 119.800 0.039 0.000 2.311 44 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 44 Q C 1.417 177.358 176.000 -0.098 0.000 0.954 44 Q CA 0.721 56.487 55.803 -0.061 0.000 0.885 44 Q CB 0.456 29.205 28.738 0.019 0.000 0.963 44 Q HN 0.255 nan 8.270 nan 0.000 0.471 45 K N -0.601 119.738 120.400 -0.102 0.000 2.159 45 K HA 0.052 4.373 4.320 0.000 0.000 0.210 45 K C 1.915 178.361 176.600 -0.256 0.000 1.026 45 K CA 0.758 56.922 56.287 -0.206 0.000 0.959 45 K CB -0.493 31.823 32.500 -0.307 0.000 0.890 45 K HN 0.188 nan 8.250 nan 0.000 0.459 46 H N 0.521 119.497 119.070 -0.157 0.000 2.253 46 H HA -0.095 4.461 4.556 0.000 0.000 0.299 46 H C 2.220 177.217 175.328 -0.551 0.000 1.064 46 H CA 1.791 57.619 56.048 -0.367 0.000 1.264 46 H CB -0.759 28.793 29.762 -0.350 0.000 1.371 46 H HN 0.448 nan 8.280 nan 0.000 0.493 47 H N 0.359 119.274 119.070 -0.259 0.000 2.325 47 H HA -0.259 4.297 4.556 0.000 0.000 0.293 47 H C 2.516 177.716 175.328 -0.215 0.000 1.106 47 H CA 1.747 57.662 56.048 -0.221 0.000 1.247 47 H CB 0.327 30.080 29.762 -0.016 0.000 1.359 47 H HN 0.202 nan 8.280 nan 0.000 0.488 48 Q N 0.498 120.201 119.800 -0.161 0.000 2.096 48 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 48 Q C 2.541 178.437 176.000 -0.173 0.000 0.982 48 Q CA 1.834 57.516 55.803 -0.202 0.000 0.850 48 Q CB -0.856 27.768 28.738 -0.190 0.000 0.901 48 Q HN 0.551 nan 8.270 nan 0.000 0.422 49 G N -0.906 107.750 108.800 -0.239 0.000 2.442 49 G HA2 -0.274 3.687 3.960 0.000 0.000 0.219 49 G HA3 -0.274 3.687 3.960 0.000 0.000 0.219 49 G C 0.870 175.705 174.900 -0.108 0.000 1.141 49 G CA 1.137 46.111 45.100 -0.210 0.000 0.763 49 G HN 0.442 nan 8.290 nan 0.000 0.554 50 Y N 0.519 120.879 120.300 0.100 0.000 2.242 50 Y HA -0.001 4.549 4.550 0.000 0.000 0.291 50 Y C 2.976 178.867 175.900 -0.014 0.000 1.137 50 Y CA 0.074 58.269 58.100 0.157 0.000 1.181 50 Y CB -0.961 37.522 38.460 0.038 0.000 0.989 50 Y HN 0.045 nan 8.280 nan 0.000 0.527 51 V N 0.783 120.709 119.914 0.021 0.000 2.343 51 V HA -0.309 3.812 4.120 0.000 0.000 0.247 51 V C 1.995 178.025 176.094 -0.107 0.000 1.051 51 V CA 2.055 64.270 62.300 -0.142 0.000 1.036 51 V CB -0.574 31.114 31.823 -0.225 0.000 0.654 51 V HN 0.464 nan 8.190 nan 0.000 0.451 52 N N 0.951 119.585 118.700 -0.108 0.000 2.142 52 N HA -0.109 4.632 4.740 0.000 0.000 0.186 52 N C 1.956 177.355 175.510 -0.185 0.000 1.023 52 N CA 1.658 54.639 53.050 -0.115 0.000 0.852 52 N CB -0.814 37.614 38.487 -0.099 0.000 0.998 52 N HN 0.513 nan 8.380 nan 0.000 0.424 53 G N 1.043 109.617 108.800 -0.375 0.000 2.459 53 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 53 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 53 G C 1.710 176.387 174.900 -0.372 0.000 1.183 53 G CA 1.559 46.172 45.100 -0.811 0.000 0.776 53 G HN 0.459 nan 8.290 nan 0.000 0.552 54 A N 1.517 124.226 122.820 -0.186 0.000 1.873 54 A HA -0.178 4.142 4.320 0.000 0.000 0.218 54 A C 2.255 179.823 177.584 -0.027 0.000 1.193 54 A CA 2.280 54.279 52.037 -0.065 0.000 0.629 54 A CB -0.777 18.118 19.000 -0.175 0.000 0.826 54 A HN 0.418 nan 8.150 nan 0.000 0.447 55 N N 0.317 119.008 118.700 -0.015 0.000 2.104 55 N HA -0.096 4.644 4.740 0.000 0.000 0.190 55 N C 1.784 177.304 175.510 0.016 0.000 1.024 55 N CA 1.764 54.836 53.050 0.036 0.000 0.853 55 N CB -0.423 38.078 38.487 0.024 0.000 1.008 55 N HN 0.514 nan 8.380 nan 0.000 0.424 56 A N 0.478 123.283 122.820 -0.025 0.000 1.902 56 A HA 0.043 4.363 4.320 0.000 0.000 0.217 56 A C 2.270 179.863 177.584 0.014 0.000 1.181 56 A CA 1.789 53.817 52.037 -0.015 0.000 0.623 56 A CB -0.965 18.005 19.000 -0.049 0.000 0.818 56 A HN 0.332 nan 8.150 nan 0.000 0.443 57 A N -0.231 122.602 122.820 0.021 0.000 1.873 57 A HA 0.014 4.334 4.320 0.000 0.000 0.215 57 A C 2.138 179.760 177.584 0.064 0.000 1.186 57 A CA 1.362 53.432 52.037 0.055 0.000 0.616 57 A CB -0.612 18.439 19.000 0.084 0.000 0.823 57 A HN 0.457 nan 8.150 nan 0.000 0.442 58 L N -0.769 120.494 121.223 0.068 0.000 2.079 58 L HA -0.206 4.134 4.340 0.000 0.000 0.210 58 L C 2.620 179.538 176.870 0.080 0.000 1.081 58 L CA 1.715 56.607 54.840 0.086 0.000 0.752 58 L CB -0.426 41.698 42.059 0.108 0.000 0.896 58 L HN 0.438 nan 8.230 nan 0.000 0.433 59 E N 0.667 120.906 120.200 0.064 0.000 2.150 59 E HA -0.179 4.171 4.350 0.000 0.000 0.193 59 E C 2.049 178.690 176.600 0.069 0.000 0.985 59 E CA 1.278 57.713 56.400 0.058 0.000 0.814 59 E CB 0.081 29.805 29.700 0.041 0.000 0.752 59 E HN 0.284 nan 8.360 nan 0.000 0.466 60 K N -0.351 120.090 120.400 0.069 0.000 2.155 60 K HA -0.033 4.287 4.320 0.000 0.000 0.203 60 K C 2.083 178.755 176.600 0.121 0.000 1.052 60 K CA 0.980 57.314 56.287 0.077 0.000 0.948 60 K CB -0.022 32.511 32.500 0.054 0.000 0.728 60 K HN 0.191 nan 8.250 nan 0.000 0.448 61 L N 0.620 121.920 121.223 0.128 0.000 2.095 61 L HA -0.089 4.251 4.340 0.000 0.000 0.204 61 L C 2.495 179.497 176.870 0.220 0.000 1.080 61 L CA 0.998 55.959 54.840 0.200 0.000 0.759 61 L CB -0.262 41.890 42.059 0.155 0.000 0.914 61 L HN 0.187 nan 8.230 nan 0.000 0.439 62 E N 0.713 120.993 120.200 0.133 0.000 2.038 62 E HA -0.257 4.093 4.350 0.000 0.000 0.195 62 E C 2.119 178.765 176.600 0.076 0.000 1.000 62 E CA 1.397 57.850 56.400 0.088 0.000 0.803 62 E CB 0.130 29.870 29.700 0.065 0.000 0.750 62 E HN 0.353 nan 8.360 nan 0.000 0.448 63 K N -0.241 120.215 120.400 0.093 0.000 2.147 63 K HA -0.174 4.147 4.320 0.000 0.000 0.205 63 K C 2.032 178.697 176.600 0.109 0.000 1.049 63 K CA 1.221 57.557 56.287 0.082 0.000 0.936 63 K CB -0.273 32.278 32.500 0.083 0.000 0.722 63 K HN 0.177 nan 8.250 nan 0.000 0.446 64 F N 2.114 122.076 119.950 0.020 0.000 2.113 64 F HA -0.100 4.427 4.527 0.001 0.000 0.297 64 F C 2.004 177.814 175.800 0.018 0.000 1.103 64 F CA 1.264 59.275 58.000 0.019 0.000 1.248 64 F CB -0.152 38.861 39.000 0.022 0.000 0.999 64 F HN -0.208 nan 8.300 nan 0.000 0.475 65 R N 0.647 120.983 120.500 -0.274 0.000 2.081 65 R HA -0.114 4.226 4.340 0.000 0.000 0.235 65 R C 2.244 178.403 176.300 -0.235 0.000 1.131 65 R CA 1.768 57.658 56.100 -0.351 0.000 0.960 65 R CB -0.342 29.897 30.300 -0.101 0.000 0.856 65 R HN 0.290 nan 8.270 nan 0.000 0.436 66 K N -0.918 119.410 120.400 -0.119 0.000 2.097 66 K HA -0.034 4.287 4.320 0.000 0.000 0.206 66 K C 1.013 177.556 176.600 -0.095 0.000 1.049 66 K CA 1.233 57.474 56.287 -0.078 0.000 0.933 66 K CB 0.099 32.581 32.500 -0.030 0.000 0.717 66 K HN 0.456 nan 8.250 nan 0.000 0.442 67 G N 1.279 110.010 108.800 -0.114 0.000 2.151 67 G HA2 -0.186 3.775 3.960 0.000 0.000 0.156 67 G HA3 -0.186 3.775 3.960 0.000 0.000 0.156 67 G C 0.295 175.180 174.900 -0.027 0.000 1.017 67 G CA 0.164 45.208 45.100 -0.094 0.000 0.686 67 G HN 0.333 nan 8.290 nan 0.000 0.503 68 E N -0.251 119.949 120.200 -0.000 0.000 2.045 68 E HA 0.471 4.821 4.350 0.000 0.000 0.190 68 E C 1.459 178.087 176.600 0.047 0.000 0.968 68 E CA 1.022 57.436 56.400 0.023 0.000 0.813 68 E CB 0.252 29.969 29.700 0.027 0.000 0.780 68 E HN 0.825 nan 8.360 nan 0.000 0.455 69 A N 0.513 123.382 122.820 0.082 0.000 2.479 69 A HA 0.420 4.740 4.320 0.000 0.000 0.296 69 A C -0.603 177.085 177.584 0.174 0.000 1.121 69 A CA -0.703 51.394 52.037 0.100 0.000 0.743 69 A CB 1.409 20.458 19.000 0.081 0.000 1.323 69 A HN 0.001 nan 8.150 nan 0.000 0.415 70 Q N -0.616 119.270 119.800 0.143 0.000 2.527 70 Q HA 0.619 4.960 4.340 0.000 0.000 0.189 70 Q C -0.637 175.421 176.000 0.098 0.000 1.116 70 Q CA 0.120 56.023 55.803 0.168 0.000 1.169 70 Q CB 0.829 29.620 28.738 0.088 0.000 1.211 70 Q HN 0.661 nan 8.270 nan 0.000 0.649 71 I N -0.628 119.910 120.570 -0.053 0.000 2.828 71 I HA 0.113 4.284 4.170 0.000 0.000 0.295 71 I C -1.965 174.030 176.117 -0.204 0.000 1.459 71 I CA -0.476 60.708 61.300 -0.193 0.000 1.015 71 I CB 2.333 40.031 38.000 -0.505 0.000 1.345 71 I HN 0.559 nan 8.210 nan 0.000 0.449 72 D N 6.734 127.049 120.400 -0.142 0.000 2.485 72 D HA 0.150 4.791 4.640 0.000 0.000 0.221 72 D C 0.856 177.079 176.300 -0.129 0.000 1.112 72 D CA -0.272 53.663 54.000 -0.108 0.000 0.911 72 D CB 1.084 41.850 40.800 -0.057 0.000 1.019 72 D HN 0.555 nan 8.370 nan 0.000 0.516 73 I N 4.361 124.824 120.570 -0.179 0.000 2.151 73 I HA -0.235 3.936 4.170 0.000 0.000 0.243 73 I C 2.391 178.462 176.117 -0.075 0.000 1.080 73 I CA 1.473 62.676 61.300 -0.161 0.000 1.339 73 I CB -0.135 37.762 38.000 -0.172 0.000 1.039 73 I HN 0.393 nan 8.210 nan 0.000 0.409 74 R N 0.240 120.707 120.500 -0.055 0.000 2.081 74 R HA -0.175 4.166 4.340 0.000 0.000 0.235 74 R C 2.215 178.506 176.300 -0.015 0.000 1.131 74 R CA 1.582 57.666 56.100 -0.027 0.000 0.960 74 R CB -0.408 29.878 30.300 -0.024 0.000 0.856 74 R HN 0.455 nan 8.270 nan 0.000 0.436 75 A N 0.188 122.996 122.820 -0.021 0.000 1.873 75 A HA -0.075 4.245 4.320 0.000 0.000 0.215 75 A C 2.251 179.845 177.584 0.017 0.000 1.186 75 A CA 1.523 53.557 52.037 -0.004 0.000 0.616 75 A CB -0.485 18.509 19.000 -0.009 0.000 0.823 75 A HN 0.221 nan 8.150 nan 0.000 0.442 76 V N 0.314 120.230 119.914 0.004 0.000 2.307 76 V HA -0.240 3.880 4.120 0.000 0.000 0.245 76 V C 2.536 178.661 176.094 0.052 0.000 1.045 76 V CA 1.905 64.222 62.300 0.028 0.000 1.024 76 V CB -0.837 30.985 31.823 -0.002 0.000 0.651 76 V HN 0.557 nan 8.190 nan 0.000 0.449 77 L N -0.710 120.531 121.223 0.031 0.000 2.141 77 L HA -0.130 4.210 4.340 0.000 0.000 0.209 77 L C 2.753 179.663 176.870 0.067 0.000 1.094 77 L CA 1.387 56.255 54.840 0.047 0.000 0.763 77 L CB -0.617 41.459 42.059 0.028 0.000 0.908 77 L HN 0.231 nan 8.230 nan 0.000 0.437 78 R N 0.091 120.625 120.500 0.057 0.000 2.081 78 R HA -0.150 4.191 4.340 0.000 0.000 0.235 78 R C 1.924 178.295 176.300 0.118 0.000 1.131 78 R CA 1.578 57.717 56.100 0.065 0.000 0.960 78 R CB -0.230 30.087 30.300 0.029 0.000 0.856 78 R HN 0.381 nan 8.270 nan 0.000 0.436 79 D N 0.605 121.091 120.400 0.143 0.000 2.097 79 D HA -0.145 4.495 4.640 0.000 0.000 0.197 79 D C 1.883 178.391 176.300 0.347 0.000 0.984 79 D CA 0.779 54.939 54.000 0.266 0.000 0.826 79 D CB -0.284 40.684 40.800 0.280 0.000 0.973 79 D HN 0.050 nan 8.370 nan 0.000 0.460 80 L N 0.937 122.293 121.223 0.221 0.000 2.012 80 L HA -0.187 4.153 4.340 0.000 0.000 0.210 80 L C 2.342 179.288 176.870 0.128 0.000 1.073 80 L CA 1.790 56.729 54.840 0.164 0.000 0.748 80 L CB -0.884 41.231 42.059 0.094 0.000 0.891 80 L HN -0.072 nan 8.230 nan 0.000 0.431 81 S N -1.282 114.488 115.700 0.117 0.000 2.359 81 S HA -0.272 4.198 4.470 0.000 0.000 0.224 81 S C 2.052 176.720 174.600 0.112 0.000 1.035 81 S CA 1.595 59.850 58.200 0.091 0.000 1.018 81 S CB -0.761 62.498 63.200 0.097 0.000 0.876 81 S HN 0.552 nan 8.310 nan 0.000 0.448 82 F N 1.736 121.689 119.950 0.004 0.000 2.075 82 F HA -0.078 4.449 4.527 0.000 0.000 0.297 82 F C 2.074 177.830 175.800 -0.073 0.000 1.113 82 F CA 2.414 60.390 58.000 -0.040 0.000 1.218 82 F CB -1.001 37.915 39.000 -0.139 0.000 0.984 82 F HN 0.378 nan 8.300 nan 0.000 0.472 83 H N -0.859 118.190 119.070 -0.035 0.000 2.357 83 H HA -0.095 4.461 4.556 0.000 0.000 0.301 83 H C 1.964 177.183 175.328 -0.182 0.000 1.082 83 H CA 1.492 57.456 56.048 -0.140 0.000 1.342 83 H CB -0.400 29.413 29.762 0.085 0.000 1.389 83 H HN 0.298 nan 8.280 nan 0.000 0.511 84 L N 0.876 122.074 121.223 -0.042 0.000 2.191 84 L HA -0.137 4.204 4.340 0.000 0.000 0.212 84 L C 1.062 177.830 176.870 -0.169 0.000 1.103 84 L CA 1.695 56.446 54.840 -0.149 0.000 0.769 84 L CB -0.399 41.566 42.059 -0.157 0.000 0.908 84 L HN 0.177 nan 8.230 nan 0.000 0.438 85 N N -1.149 117.425 118.700 -0.210 0.000 2.415 85 N HA 0.026 4.766 4.740 0.000 0.000 0.176 85 N C 1.733 176.959 175.510 -0.473 0.000 1.042 85 N CA 0.765 53.645 53.050 -0.283 0.000 0.902 85 N CB -0.205 38.192 38.487 -0.150 0.000 0.986 85 N HN 0.406 nan 8.380 nan 0.000 0.447 86 G N -0.604 107.788 108.800 -0.680 0.000 2.443 86 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 86 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 86 G C 1.322 175.921 174.900 -0.501 0.000 1.131 86 G CA 0.861 45.172 45.100 -1.316 0.000 0.775 86 G HN 0.367 nan 8.290 nan 0.000 0.547 87 H N 0.552 119.459 119.070 -0.273 0.000 2.320 87 H HA 0.207 4.763 4.556 0.000 0.000 0.309 87 H C 2.469 177.785 175.328 -0.020 0.000 1.057 87 H CA 0.807 56.882 56.048 0.044 0.000 1.374 87 H CB -0.395 29.424 29.762 0.095 0.000 1.421 87 H HN 0.194 nan 8.280 nan 0.000 0.532 88 I N 0.413 120.820 120.570 -0.272 0.000 2.185 88 I HA -0.307 3.864 4.170 0.000 0.000 0.246 88 I C 2.286 178.175 176.117 -0.380 0.000 1.088 88 I CA 1.364 62.454 61.300 -0.350 0.000 1.347 88 I CB -0.276 37.558 38.000 -0.276 0.000 1.041 88 I HN 0.282 nan 8.210 nan 0.000 0.415 89 L N -0.770 120.135 121.223 -0.531 0.000 2.109 89 L HA -0.199 4.141 4.340 0.000 0.000 0.207 89 L C 2.540 178.981 176.870 -0.715 0.000 1.086 89 L CA 1.292 55.637 54.840 -0.825 0.000 0.760 89 L CB -0.706 40.407 42.059 -1.577 0.000 0.910 89 L HN 0.260 nan 8.230 nan 0.000 0.437 90 H N -0.876 117.824 119.070 -0.616 0.000 2.357 90 H HA -0.087 4.469 4.556 0.000 0.000 0.301 90 H C 2.431 177.433 175.328 -0.543 0.000 1.082 90 H CA 1.525 57.130 56.048 -0.739 0.000 1.342 90 H CB 0.033 29.017 29.762 -1.297 0.000 1.389 90 H HN 0.151 nan 8.280 nan 0.000 0.511 91 S N -0.321 115.348 115.700 -0.052 0.000 2.493 91 S HA -0.082 4.388 4.470 0.000 0.000 0.243 91 S C 1.768 176.415 174.600 0.078 0.000 0.991 91 S CA 1.001 59.306 58.200 0.176 0.000 0.957 91 S CB -0.052 63.149 63.200 0.001 0.000 0.756 91 S HN 0.368 nan 8.310 nan 0.000 0.521 92 I N -1.159 119.376 120.570 -0.057 0.000 3.445 92 I HA 0.103 4.274 4.170 0.000 0.000 0.288 92 I C 1.799 177.940 176.117 0.041 0.000 1.198 92 I CA 0.189 61.480 61.300 -0.015 0.000 1.417 92 I CB -0.182 37.770 38.000 -0.079 0.000 1.205 92 I HN 0.184 nan 8.210 nan 0.000 0.448 93 F N 1.731 121.553 119.950 -0.213 0.000 2.154 93 F HA -0.224 4.303 4.527 0.000 0.000 0.301 93 F C 1.947 177.788 175.800 0.069 0.000 1.087 93 F CA 1.606 59.528 58.000 -0.131 0.000 1.274 93 F CB -0.355 38.432 39.000 -0.355 0.000 1.009 93 F HN 0.034 nan 8.300 nan 0.000 0.485 94 W N 0.709 122.099 121.300 0.151 0.000 2.381 94 W HA -0.112 4.548 4.660 0.000 0.000 0.321 94 W C -0.123 176.501 176.519 0.174 0.000 1.196 94 W CA 0.520 57.947 57.345 0.137 0.000 1.304 94 W CB -2.124 27.438 29.460 0.171 0.000 1.166 94 W HN -0.071 nan 8.180 nan 0.000 0.473 95 P HA -0.160 nan 4.420 nan 0.000 0.217 95 P C -0.018 177.282 177.300 0.000 0.000 1.148 95 P CA 1.357 64.563 63.100 0.176 0.000 0.828 95 P CB -0.165 31.619 31.700 0.141 0.000 0.783 99 P HA 0.252 nan 4.420 nan 0.000 0.264 99 P C -2.360 174.906 177.300 -0.056 0.000 1.183 99 P CA -0.034 63.039 63.100 -0.045 0.000 0.763 99 P CB -0.240 31.488 31.700 0.046 0.000 0.807 100 P HA -0.152 nan 4.420 nan 0.000 0.271 100 P C 1.236 178.535 177.300 -0.001 0.000 1.212 100 P CA 1.672 64.771 63.100 -0.002 0.000 0.788 100 P CB 0.076 31.786 31.700 0.017 0.000 0.865 101 G N 1.026 109.832 108.800 0.010 0.000 5.431 101 G HA2 -0.440 3.521 3.960 0.000 0.000 0.322 101 G HA3 -0.440 3.521 3.960 0.000 0.000 0.322 101 G C 1.452 176.351 174.900 -0.001 0.000 1.370 101 G CA 0.820 45.925 45.100 0.008 0.000 0.963 101 G HN 0.641 nan 8.290 nan 0.000 0.797 102 K N 1.973 122.366 120.400 -0.010 0.000 2.218 102 K HA 0.151 4.471 4.320 0.000 0.000 0.205 102 K C 1.107 177.687 176.600 -0.033 0.000 1.046 102 K CA 1.744 58.019 56.287 -0.019 0.000 0.933 102 K CB -0.479 32.008 32.500 -0.022 0.000 0.728 102 K HN 1.238 nan 8.250 nan 0.000 0.454 103 G N -1.885 106.888 108.800 -0.046 0.000 2.732 103 G HA2 0.462 4.422 3.960 0.000 0.000 0.296 103 G HA3 0.462 4.422 3.960 0.000 0.000 0.296 103 G C -0.728 174.147 174.900 -0.041 0.000 1.448 103 G CA -0.191 44.874 45.100 -0.059 0.000 0.911 103 G HN 0.263 nan 8.290 nan 0.000 0.528 104 G N -0.720 108.098 108.800 0.030 0.000 2.766 104 G HA2 0.513 4.473 3.960 0.000 0.000 0.208 104 G HA3 0.513 4.473 3.960 0.000 0.000 0.208 104 G C 0.368 175.363 174.900 0.158 0.000 0.991 104 G CA 0.638 45.780 45.100 0.070 0.000 1.212 104 G HN 1.956 nan 8.290 nan 0.000 0.617 105 G N -0.098 108.860 108.800 0.262 0.000 3.433 105 G HA2 0.707 4.667 3.960 0.000 0.000 0.173 105 G HA3 0.707 4.667 3.960 0.000 0.000 0.173 105 G C -0.324 174.561 174.900 -0.026 0.000 1.196 105 G CA -0.195 44.971 45.100 0.110 0.000 1.062 105 G HN 0.483 nan 8.290 nan 0.000 0.699 106 K N 0.515 120.682 120.400 -0.388 0.000 2.295 106 K HA 0.534 4.854 4.320 0.000 0.000 0.239 106 K C -2.718 173.013 176.600 -1.449 0.000 0.991 106 K CA -1.592 54.117 56.287 -0.964 0.000 0.845 106 K CB 2.134 34.244 32.500 -0.650 0.000 1.197 106 K HN 0.075 nan 8.250 nan 0.000 0.441 107 P HA -0.036 nan 4.420 nan 0.000 0.266 107 P C -0.288 176.575 177.300 -0.729 0.000 1.195 107 P CA 0.147 62.345 63.100 -1.502 0.000 0.768 107 P CB 0.753 31.659 31.700 -1.324 0.000 0.838 108 G N 1.869 110.410 108.800 -0.433 0.000 3.380 108 G HA2 0.380 4.340 3.960 0.000 0.000 0.188 108 G HA3 0.380 4.340 3.960 0.000 0.000 0.188 108 G C 0.955 175.752 174.900 -0.171 0.000 1.892 108 G CA 0.260 45.216 45.100 -0.240 0.000 0.912 108 G HN 0.578 nan 8.290 nan 0.000 0.609 109 G N -0.029 108.711 108.800 -0.101 0.000 2.081 109 G HA2 -0.091 3.869 3.960 0.000 0.000 0.190 109 G HA3 -0.091 3.869 3.960 0.000 0.000 0.190 109 G C 1.452 176.309 174.900 -0.072 0.000 1.552 109 G CA 1.293 46.349 45.100 -0.075 0.000 1.019 109 G HN 0.519 nan 8.290 nan 0.000 0.394 110 K N -0.624 119.749 120.400 -0.044 0.000 2.211 110 K HA -0.062 4.258 4.320 0.000 0.000 0.204 110 K C 2.292 178.879 176.600 -0.021 0.000 1.047 110 K CA 1.062 57.331 56.287 -0.030 0.000 0.935 110 K CB -0.500 31.990 32.500 -0.016 0.000 0.728 110 K HN 0.320 nan 8.250 nan 0.000 0.452 111 I N 0.095 120.651 120.570 -0.024 0.000 2.226 111 I HA -0.157 4.013 4.170 0.000 0.000 0.245 111 I C 1.780 177.841 176.117 -0.094 0.000 1.100 111 I CA 1.588 62.883 61.300 -0.008 0.000 1.374 111 I CB -0.571 37.458 38.000 0.048 0.000 1.057 111 I HN 0.180 nan 8.210 nan 0.000 0.413 112 A N -0.183 122.530 122.820 -0.178 0.000 1.930 112 A HA -0.167 4.153 4.320 0.000 0.000 0.217 112 A C 2.020 179.521 177.584 -0.139 0.000 1.175 112 A CA 1.766 53.650 52.037 -0.255 0.000 0.627 112 A CB -0.821 17.993 19.000 -0.310 0.000 0.815 112 A HN 0.487 nan 8.150 nan 0.000 0.443 113 D N 0.517 120.859 120.400 -0.097 0.000 2.087 113 D HA -0.166 4.475 4.640 0.000 0.000 0.192 113 D C 2.037 178.304 176.300 -0.055 0.000 0.993 113 D CA 1.517 55.474 54.000 -0.072 0.000 0.828 113 D CB -0.473 40.290 40.800 -0.061 0.000 0.968 113 D HN 0.443 nan 8.370 nan 0.000 0.448 114 L N 0.768 121.985 121.223 -0.010 0.000 2.042 114 L HA -0.151 4.189 4.340 0.000 0.000 0.210 114 L C 2.711 179.676 176.870 0.160 0.000 1.076 114 L CA 0.740 55.606 54.840 0.043 0.000 0.749 114 L CB -0.457 41.743 42.059 0.235 0.000 0.893 114 L HN 0.023 nan 8.230 nan 0.000 0.432 115 I N 0.200 120.853 120.570 0.140 0.000 2.423 115 I HA -0.293 3.877 4.170 0.000 0.000 0.254 115 I C 1.952 178.239 176.117 0.283 0.000 1.151 115 I CA 1.197 62.608 61.300 0.186 0.000 1.421 115 I CB -0.279 37.598 38.000 -0.205 0.000 1.079 115 I HN 0.376 nan 8.210 nan 0.000 0.431 116 N N 0.634 119.396 118.700 0.103 0.000 2.148 116 N HA -0.145 4.595 4.740 0.000 0.000 0.186 116 N C 1.773 177.295 175.510 0.020 0.000 1.031 116 N CA 0.913 54.005 53.050 0.070 0.000 0.848 116 N CB -0.164 38.318 38.487 -0.008 0.000 1.005 116 N HN 0.160 nan 8.380 nan 0.000 0.427 117 K N -0.088 120.235 120.400 -0.129 0.000 2.020 117 K HA -0.157 4.163 4.320 0.000 0.000 0.212 117 K C 1.201 177.621 176.600 -0.300 0.000 1.050 117 K CA 1.541 57.641 56.287 -0.312 0.000 0.929 117 K CB -0.205 31.924 32.500 -0.619 0.000 0.714 117 K HN 0.098 nan 8.250 nan 0.000 0.443 118 F N -0.762 119.175 119.950 -0.021 0.000 2.335 118 F HA 0.073 4.601 4.527 0.000 0.000 0.296 118 F C 1.378 176.901 175.800 -0.462 0.000 1.091 118 F CA 0.537 58.370 58.000 -0.278 0.000 1.399 118 F CB -0.009 38.728 39.000 -0.438 0.000 1.067 118 F HN -0.042 nan 8.300 nan 0.000 0.520 119 F N -0.898 119.213 119.950 0.269 0.000 2.661 119 F HA 0.467 4.994 4.527 0.000 0.000 0.306 119 F C 1.862 177.752 175.800 0.150 0.000 1.094 119 F CA 0.156 58.300 58.000 0.240 0.000 1.254 119 F CB -0.032 39.182 39.000 0.357 0.000 1.040 119 F HN 0.080 nan 8.300 nan 0.000 0.562 120 G N 0.742 109.664 108.800 0.204 0.000 3.163 120 G HA2 -0.360 3.600 3.960 0.000 0.000 0.227 120 G HA3 -0.360 3.600 3.960 0.000 0.000 0.227 120 G C 0.536 175.512 174.900 0.127 0.000 1.300 120 G CA 0.691 45.865 45.100 0.124 0.000 0.867 120 G HN 0.678 nan 8.290 nan 0.000 0.533 121 S N -1.326 114.481 115.700 0.180 0.000 2.685 121 S HA 0.704 5.174 4.470 0.000 0.000 0.282 121 S C 0.287 175.020 174.600 0.222 0.000 1.159 121 S CA 0.281 58.570 58.200 0.149 0.000 0.833 121 S CB 1.579 64.835 63.200 0.093 0.000 1.151 121 S HN 1.129 nan 8.310 nan 0.000 0.485 122 F N 1.329 121.279 119.950 -0.000 0.000 2.367 122 F HA 0.285 4.812 4.527 0.000 0.000 0.298 122 F C 1.820 177.619 175.800 -0.001 0.000 1.094 122 F CA 1.124 59.108 58.000 -0.026 0.000 1.409 122 F CB -0.523 38.377 39.000 -0.167 0.000 1.064 122 F HN 0.660 nan 8.300 nan 0.000 0.528 123 E N 0.373 120.482 120.200 -0.151 0.000 2.107 123 E HA -0.147 4.204 4.350 0.000 0.000 0.191 123 E C 2.020 178.521 176.600 -0.164 0.000 0.982 123 E CA 1.046 57.287 56.400 -0.265 0.000 0.809 123 E CB -0.205 29.418 29.700 -0.129 0.000 0.756 123 E HN 0.150 nan 8.360 nan 0.000 0.459 124 K N 0.197 120.594 120.400 -0.005 0.000 2.097 124 K HA -0.092 4.229 4.320 0.000 0.000 0.205 124 K C 1.779 178.448 176.600 0.115 0.000 1.050 124 K CA 0.955 57.288 56.287 0.077 0.000 0.938 124 K CB -0.544 32.055 32.500 0.165 0.000 0.718 124 K HN 0.181 nan 8.250 nan 0.000 0.442 125 F N 1.375 121.316 119.950 -0.014 0.000 2.113 125 F HA -0.043 4.484 4.527 0.000 0.000 0.297 125 F C 1.959 177.659 175.800 -0.166 0.000 1.103 125 F CA 1.848 59.754 58.000 -0.156 0.000 1.248 125 F CB -0.352 38.459 39.000 -0.316 0.000 0.999 125 F HN 0.029 nan 8.300 nan 0.000 0.475 126 K N 0.435 120.499 120.400 -0.560 0.000 2.152 126 K HA -0.271 4.049 4.320 0.000 0.000 0.206 126 K C 2.224 178.612 176.600 -0.352 0.000 1.048 126 K CA 1.785 57.578 56.287 -0.823 0.000 0.933 126 K CB -0.339 31.423 32.500 -1.230 0.000 0.721 126 K HN 0.607 nan 8.250 nan 0.000 0.447 127 E N 0.580 120.639 120.200 -0.235 0.000 2.028 127 E HA -0.235 4.115 4.350 0.000 0.000 0.190 127 E C 1.916 178.488 176.600 -0.047 0.000 0.984 127 E CA 1.194 57.537 56.400 -0.094 0.000 0.800 127 E CB -0.022 29.644 29.700 -0.057 0.000 0.758 127 E HN 0.377 nan 8.360 nan 0.000 0.448 128 E N -0.363 119.807 120.200 -0.050 0.000 2.051 128 E HA -0.215 4.136 4.350 0.000 0.000 0.192 128 E C 1.921 178.490 176.600 -0.051 0.000 0.991 128 E CA 1.257 57.654 56.400 -0.005 0.000 0.799 128 E CB -0.277 29.495 29.700 0.120 0.000 0.748 128 E HN 0.316 nan 8.360 nan 0.000 0.449 129 F N 1.081 120.847 119.950 -0.307 0.000 2.126 129 F HA -0.232 4.295 4.527 0.000 0.000 0.299 129 F C 2.569 178.349 175.800 -0.034 0.000 1.096 129 F CA 1.998 59.881 58.000 -0.195 0.000 1.255 129 F CB -0.247 38.599 39.000 -0.258 0.000 0.997 129 F HN 0.125 nan 8.300 nan 0.000 0.479 130 S N -1.049 114.804 115.700 0.256 0.000 2.425 130 S HA -0.169 4.301 4.470 0.000 0.000 0.225 130 S C 1.923 176.512 174.600 -0.020 0.000 1.024 130 S CA 0.707 59.001 58.200 0.156 0.000 0.951 130 S CB -0.632 62.790 63.200 0.370 0.000 0.796 130 S HN 0.624 nan 8.310 nan 0.000 0.498 131 Q N 1.106 120.893 119.800 -0.022 0.000 2.224 131 Q HA 0.082 4.423 4.340 0.000 0.000 0.203 131 Q C 2.032 177.978 176.000 -0.089 0.000 0.970 131 Q CA 1.164 56.938 55.803 -0.047 0.000 0.865 131 Q CB -0.375 28.346 28.738 -0.028 0.000 0.922 131 Q HN 0.737 nan 8.270 nan 0.000 0.445 132 A N 0.149 122.888 122.820 -0.134 0.000 1.911 132 A HA 0.166 4.486 4.320 0.000 0.000 0.212 132 A C 2.217 179.661 177.584 -0.234 0.000 1.189 132 A CA 0.926 52.859 52.037 -0.173 0.000 0.639 132 A CB -0.702 18.180 19.000 -0.198 0.000 0.839 132 A HN 0.475 nan 8.150 nan 0.000 0.449 133 A N 0.503 123.129 122.820 -0.323 0.000 1.883 133 A HA -0.196 4.124 4.320 0.000 0.000 0.217 133 A C 2.104 179.535 177.584 -0.255 0.000 1.186 133 A CA 1.968 53.789 52.037 -0.359 0.000 0.624 133 A CB -0.457 18.270 19.000 -0.455 0.000 0.822 133 A HN 0.527 nan 8.150 nan 0.000 0.444 134 K N -0.316 119.963 120.400 -0.201 0.000 2.062 134 K HA -0.018 4.303 4.320 0.000 0.000 0.205 134 K C 0.867 177.384 176.600 -0.139 0.000 1.051 134 K CA 1.056 57.242 56.287 -0.170 0.000 0.941 134 K CB -0.157 32.266 32.500 -0.129 0.000 0.719 134 K HN 0.343 nan 8.250 nan 0.000 0.440 135 N N 1.400 120.025 118.700 -0.124 0.000 2.471 135 N HA -0.012 4.728 4.740 0.000 0.000 0.205 135 N C -0.721 174.720 175.510 -0.114 0.000 1.251 135 N CA 0.291 53.279 53.050 -0.103 0.000 0.843 135 N CB 0.365 38.802 38.487 -0.084 0.000 1.044 135 N HN -0.086 nan 8.380 nan 0.000 0.461 136 V N 1.711 121.542 119.914 -0.138 0.000 2.370 136 V HA -0.001 4.119 4.120 0.000 0.000 0.257 136 V C 0.850 176.856 176.094 -0.146 0.000 1.064 136 V CA -0.498 61.715 62.300 -0.146 0.000 0.975 136 V CB 0.183 31.904 31.823 -0.170 0.000 1.067 136 V HN 0.209 nan 8.190 nan 0.000 0.485 137 E N 5.199 125.320 120.200 -0.131 0.000 2.406 137 E HA 0.353 4.703 4.350 0.000 0.000 0.247 137 E C 0.815 177.310 176.600 -0.175 0.000 1.160 137 E CA 0.887 57.208 56.400 -0.132 0.000 0.950 137 E CB -0.300 29.333 29.700 -0.111 0.000 0.993 137 E HN 0.977 nan 8.360 nan 0.000 0.472 138 G N 1.877 110.558 108.800 -0.197 0.000 2.627 138 G HA2 -0.233 3.727 3.960 0.000 0.000 0.214 138 G HA3 -0.233 3.727 3.960 0.000 0.000 0.214 138 G C -0.220 174.447 174.900 -0.389 0.000 1.331 138 G CA -0.526 44.405 45.100 -0.282 0.000 0.891 138 G HN 1.110 nan 8.290 nan 0.000 0.539 139 V N -0.847 118.687 119.914 -0.634 0.000 2.498 139 V HA 0.901 5.022 4.120 0.000 0.000 0.279 139 V C 0.992 176.483 176.094 -1.005 0.000 1.048 139 V CA 1.339 63.025 62.300 -1.024 0.000 0.967 139 V CB 0.639 31.350 31.823 -1.853 0.000 0.988 139 V HN 2.712 nan 8.190 nan 0.000 0.473 140 G N 3.267 111.679 108.800 -0.647 0.000 2.565 140 G HA2 0.509 4.469 3.960 0.000 0.000 0.142 140 G HA3 0.509 4.469 3.960 0.000 0.000 0.142 140 G C -1.927 172.900 174.900 -0.122 0.000 1.181 140 G CA -0.419 44.614 45.100 -0.111 0.000 1.066 140 G HN 0.772 nan 8.290 nan 0.000 0.530 141 W N -0.817 120.459 121.300 -0.041 0.000 3.003 141 W HA 0.797 5.457 4.660 0.001 0.000 0.362 141 W C -0.328 176.056 176.519 -0.226 0.000 1.213 141 W CA -0.281 56.995 57.345 -0.115 0.000 1.157 141 W CB 1.809 31.220 29.460 -0.082 0.000 1.493 141 W HN 1.014 nan 8.180 nan 0.000 0.589 142 A N 2.030 124.821 122.820 -0.049 0.000 2.375 142 A HA 0.858 5.178 4.320 0.000 0.000 0.295 142 A C -1.160 176.254 177.584 -0.282 0.000 1.066 142 A CA -0.695 51.113 52.037 -0.382 0.000 0.722 142 A CB 0.637 19.155 19.000 -0.803 0.000 1.206 142 A HN 0.776 nan 8.150 nan 0.000 0.435 143 I N -0.152 120.357 120.570 -0.102 0.000 2.934 143 I HA 0.859 5.029 4.170 0.000 0.000 0.306 143 I C -1.564 174.814 176.117 0.435 0.000 1.110 143 I CA -1.326 60.120 61.300 0.242 0.000 1.019 143 I CB 2.111 40.210 38.000 0.164 0.000 1.227 143 I HN 0.503 nan 8.210 nan 0.000 0.434 144 L N 5.988 127.563 121.223 0.587 0.000 2.319 144 L HA 0.754 5.094 4.340 0.000 0.000 0.281 144 L C -0.597 176.480 176.870 0.346 0.000 1.005 144 L CA -0.414 54.749 54.840 0.538 0.000 0.828 144 L CB 1.403 43.820 42.059 0.596 0.000 1.227 144 L HN 0.649 nan 8.230 nan 0.000 0.415 145 V N 2.573 122.662 119.914 0.291 0.000 3.046 145 V HA 0.591 4.711 4.120 0.000 0.000 0.316 145 V C -1.333 174.902 176.094 0.236 0.000 1.104 145 V CA -0.929 61.508 62.300 0.227 0.000 1.006 145 V CB 1.681 33.602 31.823 0.163 0.000 1.058 145 V HN 0.711 nan 8.190 nan 0.000 0.440 146 Y N 1.313 121.670 120.300 0.095 0.000 2.342 146 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 146 Y C 0.263 176.187 175.900 0.041 0.000 0.965 146 Y CA -0.504 57.638 58.100 0.070 0.000 1.159 146 Y CB 1.264 39.769 38.460 0.074 0.000 1.157 146 Y HN 0.893 nan 8.280 nan 0.000 0.486 147 E N 9.271 129.230 120.200 -0.401 0.000 1.996 147 E HA 0.156 4.507 4.350 0.000 0.000 0.280 147 E C -1.991 174.374 176.600 -0.392 0.000 1.092 147 E CA -2.279 53.951 56.400 -0.283 0.000 0.862 147 E CB 1.209 30.766 29.700 -0.238 0.000 1.066 147 E HN 0.504 nan 8.360 nan 0.000 0.396 148 P HA -0.180 nan 4.420 nan 0.000 0.218 148 P C 1.546 178.825 177.300 -0.035 0.000 1.148 148 P CA 0.489 63.574 63.100 -0.025 0.000 0.822 148 P CB 0.429 32.185 31.700 0.094 0.000 0.784 149 L N 0.734 121.926 121.223 -0.051 0.000 1.955 149 L HA -0.102 4.238 4.340 0.000 0.000 0.213 149 L C 1.698 178.543 176.870 -0.042 0.000 1.072 149 L CA 2.102 56.923 54.840 -0.033 0.000 0.755 149 L CB -1.125 40.914 42.059 -0.033 0.000 0.888 149 L HN -0.165 nan 8.230 nan 0.000 0.432 150 E N 0.382 120.534 120.200 -0.081 0.000 2.496 150 E HA 0.087 4.438 4.350 0.000 0.000 0.202 150 E C -0.584 175.954 176.600 -0.104 0.000 1.021 150 E CA -0.040 56.320 56.400 -0.068 0.000 1.015 150 E CB -0.125 29.538 29.700 -0.062 0.000 1.102 150 E HN 0.533 nan 8.360 nan 0.000 0.452 151 E N 1.564 121.663 120.200 -0.169 0.000 2.272 151 E HA -0.273 4.077 4.350 0.000 0.000 0.160 151 E C 0.077 176.504 176.600 -0.288 0.000 1.627 151 E CA 0.516 56.756 56.400 -0.267 0.000 0.641 151 E CB -1.510 28.229 29.700 0.065 0.000 1.060 151 E HN 0.458 nan 8.360 nan 0.000 0.324 152 Q N 0.036 119.477 119.800 -0.598 0.000 2.565 152 Q HA 0.677 5.017 4.340 0.000 0.000 0.294 152 Q C -1.051 174.500 176.000 -0.748 0.000 1.005 152 Q CA -1.149 54.191 55.803 -0.772 0.000 0.771 152 Q CB 1.306 29.515 28.738 -0.882 0.000 1.486 152 Q HN 0.229 nan 8.270 nan 0.000 0.422 153 L N 1.601 122.291 121.223 -0.889 0.000 2.312 153 L HA 0.581 4.921 4.340 0.000 0.000 0.281 153 L C -0.659 176.154 176.870 -0.095 0.000 1.070 153 L CA -0.679 54.074 54.840 -0.145 0.000 0.805 153 L CB 0.889 43.181 42.059 0.387 0.000 1.174 153 L HN 0.509 nan 8.230 nan 0.000 0.434 154 L N 4.114 125.420 121.223 0.137 0.000 2.422 154 L HA 0.552 4.892 4.340 0.000 0.000 0.264 154 L C -0.755 176.317 176.870 0.337 0.000 0.984 154 L CA -0.543 54.409 54.840 0.187 0.000 0.819 154 L CB 2.907 44.987 42.059 0.034 0.000 1.330 154 L HN 0.473 nan 8.230 nan 0.000 0.410 155 I N 3.470 124.265 120.570 0.375 0.000 2.321 155 I HA 0.429 4.600 4.170 0.000 0.000 0.291 155 I C -0.586 175.613 176.117 0.137 0.000 0.998 155 I CA -0.298 61.189 61.300 0.311 0.000 1.227 155 I CB 1.363 39.554 38.000 0.318 0.000 1.368 155 I HN 0.320 nan 8.210 nan 0.000 0.466 156 L N 5.879 127.147 121.223 0.074 0.000 2.333 156 L HA 0.516 4.856 4.340 0.000 0.000 0.269 156 L C -0.380 176.450 176.870 -0.067 0.000 1.010 156 L CA -0.735 54.106 54.840 0.002 0.000 0.818 156 L CB 2.007 44.069 42.059 0.004 0.000 1.306 156 L HN 0.539 nan 8.230 nan 0.000 0.430 157 Q N 2.351 122.101 119.800 -0.084 0.000 2.293 157 Q HA 0.494 4.835 4.340 0.000 0.000 0.261 157 Q C -1.451 174.487 176.000 -0.104 0.000 0.960 157 Q CA -0.656 55.083 55.803 -0.108 0.000 0.882 157 Q CB 1.595 30.270 28.738 -0.106 0.000 1.275 157 Q HN 0.408 nan 8.270 nan 0.000 0.445 158 I N 3.739 124.264 120.570 -0.075 0.000 2.389 158 I HA 0.303 4.473 4.170 0.000 0.000 0.288 158 I C -0.259 175.866 176.117 0.014 0.000 0.999 158 I CA -0.472 60.779 61.300 -0.081 0.000 1.129 158 I CB 1.527 39.460 38.000 -0.111 0.000 1.288 158 I HN 0.738 nan 8.210 nan 0.000 0.444 159 E N 6.552 126.732 120.200 -0.034 0.000 2.259 159 E HA 0.347 4.698 4.350 0.000 0.000 0.281 159 E C -0.015 176.600 176.600 0.025 0.000 1.027 159 E CA -0.485 55.882 56.400 -0.055 0.000 0.838 159 E CB 1.567 31.209 29.700 -0.096 0.000 1.066 159 E HN 0.405 nan 8.360 nan 0.000 0.401 160 K N 0.866 121.240 120.400 -0.042 0.000 2.075 160 K HA -0.345 3.975 4.320 0.000 0.000 0.144 160 K C 0.683 177.596 176.600 0.520 0.000 1.038 160 K CA 1.890 58.247 56.287 0.116 0.000 0.321 160 K CB -0.745 31.852 32.500 0.161 0.000 0.709 160 K HN 0.761 nan 8.250 nan 0.000 0.762 161 H N -0.077 119.307 119.070 0.523 0.000 3.622 161 H HA 0.123 4.679 4.556 0.000 0.000 0.259 161 H C 0.758 176.195 175.328 0.181 0.000 1.145 161 H CA 0.316 56.532 56.048 0.280 0.000 1.178 161 H CB 0.405 30.090 29.762 -0.128 0.000 1.542 161 H HN 0.482 nan 8.280 nan 0.000 0.586 162 N N 0.382 119.272 118.700 0.316 0.000 2.118 162 N HA 0.074 4.815 4.740 0.000 0.000 0.226 162 N C -0.103 175.517 175.510 0.184 0.000 1.305 162 N CA -0.057 53.167 53.050 0.291 0.000 0.890 162 N CB 0.602 39.225 38.487 0.226 0.000 1.118 162 N HN 0.154 nan 8.380 nan 0.000 0.511 166 A N 1.415 124.317 122.820 0.136 0.000 2.276 166 A HA 0.645 4.965 4.320 0.000 0.000 0.300 166 A C 0.493 178.114 177.584 0.063 0.000 1.235 166 A CA 0.109 52.188 52.037 0.070 0.000 0.867 166 A CB 0.117 19.145 19.000 0.046 0.000 1.137 166 A HN 0.732 nan 8.150 nan 0.000 0.527 167 A N 3.349 126.195 122.820 0.044 0.000 2.566 167 A HA 0.386 4.707 4.320 0.000 0.000 0.245 167 A C 0.781 178.380 177.584 0.024 0.000 1.056 167 A CA 0.836 52.891 52.037 0.030 0.000 0.757 167 A CB -0.269 18.745 19.000 0.024 0.000 0.979 167 A HN 1.083 nan 8.150 nan 0.000 0.508 168 D N -1.007 119.405 120.400 0.020 0.000 2.705 168 D HA -0.209 4.431 4.640 0.000 0.000 0.187 168 D C 0.637 176.961 176.300 0.040 0.000 1.015 168 D CA 1.990 56.005 54.000 0.026 0.000 1.030 168 D CB -1.939 38.878 40.800 0.028 0.000 1.100 168 D HN 1.280 nan 8.370 nan 0.000 0.439 169 A N 0.270 123.115 122.820 0.042 0.000 2.448 169 A HA 0.328 4.649 4.320 0.000 0.000 0.239 169 A C 0.550 178.179 177.584 0.076 0.000 1.080 169 A CA 0.436 52.512 52.037 0.065 0.000 0.779 169 A CB 0.436 19.474 19.000 0.062 0.000 1.026 169 A HN 0.032 nan 8.150 nan 0.000 0.499 170 Q N 0.613 120.487 119.800 0.123 0.000 2.331 170 Q HA 0.404 4.744 4.340 0.000 0.000 0.267 170 Q C -0.884 175.184 176.000 0.113 0.000 1.006 170 Q CA -0.593 55.271 55.803 0.102 0.000 0.818 170 Q CB 1.660 30.468 28.738 0.116 0.000 1.276 170 Q HN 0.455 nan 8.270 nan 0.000 0.450 171 V N 4.984 124.936 119.914 0.064 0.000 2.470 171 V HA 0.058 4.179 4.120 0.000 0.000 0.276 171 V C 1.390 177.534 176.094 0.082 0.000 1.040 171 V CA 0.334 62.679 62.300 0.074 0.000 1.008 171 V CB 0.002 31.827 31.823 0.003 0.000 0.990 171 V HN 0.687 nan 8.190 nan 0.000 0.477 172 L N 4.618 125.919 121.223 0.130 0.000 2.425 172 L HA 0.421 4.761 4.340 0.000 0.000 0.215 172 L C 0.162 177.090 176.870 0.097 0.000 1.065 172 L CA 0.427 55.334 54.840 0.112 0.000 0.842 172 L CB 0.196 42.345 42.059 0.149 0.000 1.033 172 L HN 0.476 nan 8.230 nan 0.000 0.474 173 L N 0.722 122.044 121.223 0.164 0.000 2.528 173 L HA 0.764 5.105 4.340 0.000 0.000 0.267 173 L C -1.138 175.939 176.870 0.344 0.000 0.961 173 L CA -0.542 54.406 54.840 0.181 0.000 0.866 173 L CB 1.595 43.714 42.059 0.100 0.000 1.248 173 L HN -0.032 nan 8.230 nan 0.000 0.404 174 A N 4.711 127.736 122.820 0.342 0.000 2.318 174 A HA 0.790 5.111 4.320 0.000 0.000 0.317 174 A C -1.712 176.235 177.584 0.605 0.000 1.159 174 A CA -0.472 51.804 52.037 0.398 0.000 0.799 174 A CB 1.308 20.378 19.000 0.117 0.000 1.194 174 A HN 0.772 nan 8.150 nan 0.000 0.479 175 L N 2.411 123.885 121.223 0.419 0.000 2.342 175 L HA 0.447 4.788 4.340 0.000 0.000 0.276 175 L C -0.741 176.004 176.870 -0.207 0.000 0.997 175 L CA -0.347 54.462 54.840 -0.051 0.000 0.838 175 L CB 1.431 43.000 42.059 -0.816 0.000 1.224 175 L HN 0.664 nan 8.230 nan 0.000 0.416 176 D N 3.487 123.474 120.400 -0.688 0.000 2.382 176 D HA 0.093 4.733 4.640 0.000 0.000 0.259 176 D C 0.833 176.841 176.300 -0.486 0.000 1.224 176 D CA 0.255 53.468 54.000 -1.313 0.000 0.894 176 D CB 1.287 41.030 40.800 -1.762 0.000 1.127 176 D HN 0.487 nan 8.370 nan 0.000 0.487 177 V N 1.668 121.327 119.914 -0.424 0.000 3.319 177 V HA 0.318 4.438 4.120 0.000 0.000 0.317 177 V C 0.304 176.377 176.094 -0.036 0.000 1.411 177 V CA -0.943 61.269 62.300 -0.147 0.000 1.112 177 V CB -0.918 30.782 31.823 -0.204 0.000 1.031 177 V HN 0.258 nan 8.190 nan 0.000 0.448 178 W N 1.791 122.841 121.300 -0.418 0.000 2.181 178 W HA 0.352 5.012 4.660 0.000 0.000 0.335 178 W C 1.566 177.853 176.519 -0.386 0.000 1.310 178 W CA 0.055 57.122 57.345 -0.464 0.000 1.226 178 W CB 0.466 29.484 29.460 -0.737 0.000 1.155 178 W HN 0.226 nan 8.180 nan 0.000 0.565 179 E N 0.463 120.493 120.200 -0.284 0.000 2.171 179 E HA -0.271 4.080 4.350 0.000 0.000 0.197 179 E C 1.412 177.746 176.600 -0.442 0.000 0.997 179 E CA 1.577 57.610 56.400 -0.612 0.000 0.810 179 E CB -0.273 29.115 29.700 -0.521 0.000 0.738 179 E HN 0.653 nan 8.360 nan 0.000 0.467 180 H N -1.738 117.177 119.070 -0.257 0.000 2.689 180 H HA 0.418 4.975 4.556 0.000 0.000 0.290 180 H C 0.796 175.909 175.328 -0.359 0.000 1.089 180 H CA 0.040 55.956 56.048 -0.219 0.000 1.194 180 H CB 0.204 29.837 29.762 -0.215 0.000 1.289 180 H HN 0.099 nan 8.280 nan 0.000 0.616 181 A N 0.223 122.949 122.820 -0.157 0.000 2.606 181 A HA 0.129 4.449 4.320 0.000 0.000 0.230 181 A C 0.799 178.170 177.584 -0.356 0.000 1.279 181 A CA -0.066 51.842 52.037 -0.215 0.000 1.010 181 A CB 0.010 18.911 19.000 -0.165 0.000 1.271 181 A HN 0.612 nan 8.150 nan 0.000 0.584 182 Y N -4.736 115.336 120.300 -0.381 0.000 2.713 182 Y HA 0.463 5.013 4.550 0.000 0.000 0.265 182 Y C 0.195 176.155 175.900 0.100 0.000 1.177 182 Y CA -1.034 56.892 58.100 -0.289 0.000 1.144 182 Y CB 0.163 38.190 38.460 -0.723 0.000 1.360 182 Y HN -0.046 nan 8.280 nan 0.000 0.491 183 Y N 3.336 123.249 120.300 -0.646 0.000 2.632 183 Y HA 0.340 4.890 4.550 0.000 0.000 0.329 183 Y C 0.787 176.634 175.900 -0.089 0.000 1.174 183 Y CA 1.274 59.180 58.100 -0.323 0.000 1.469 183 Y CB 1.024 39.207 38.460 -0.461 0.000 1.242 183 Y HN 0.456 nan 8.280 nan 0.000 0.540 184 L N 2.512 123.749 121.223 0.024 0.000 1.563 184 L HA -0.176 4.165 4.340 0.000 0.000 0.500 184 L C 0.733 177.617 176.870 0.023 0.000 0.755 184 L CA 1.915 56.794 54.840 0.065 0.000 2.668 184 L CB -1.253 40.867 42.059 0.101 0.000 1.029 184 L HN 0.679 nan 8.230 nan 0.000 0.617 185 Q N -1.746 118.070 119.800 0.027 0.000 2.620 185 Q HA 0.196 4.536 4.340 0.000 0.000 0.232 185 Q C 1.269 177.180 176.000 -0.149 0.000 0.836 185 Q CA 0.722 56.488 55.803 -0.063 0.000 0.938 185 Q CB -0.131 28.562 28.738 -0.075 0.000 1.242 185 Q HN 0.480 nan 8.270 nan 0.000 0.624 186 Y N 0.915 121.254 120.300 0.066 0.000 2.500 186 Y HA 0.325 4.875 4.550 0.000 0.000 0.270 186 Y C 0.482 176.336 175.900 -0.077 0.000 1.134 186 Y CA 0.213 58.356 58.100 0.071 0.000 1.293 186 Y CB 0.432 39.011 38.460 0.198 0.000 1.063 186 Y HN 0.045 nan 8.280 nan 0.000 0.534 187 K N -0.082 120.185 120.400 -0.222 0.000 1.844 187 K HA -0.359 3.962 4.320 0.000 0.000 0.160 187 K C 0.631 176.883 176.600 -0.579 0.000 1.448 187 K CA 1.843 57.628 56.287 -0.837 0.000 0.446 187 K CB -1.424 30.843 32.500 -0.388 0.000 0.635 187 K HN 0.510 nan 8.250 nan 0.000 0.848 188 N N 0.926 119.513 118.700 -0.189 0.000 2.575 188 N HA -0.030 4.710 4.740 0.000 0.000 0.192 188 N C -0.468 175.134 175.510 0.154 0.000 1.200 188 N CA 0.900 54.054 53.050 0.174 0.000 0.897 188 N CB 0.200 38.787 38.487 0.166 0.000 0.990 188 N HN 0.379 nan 8.380 nan 0.000 0.449 189 D N 0.709 121.187 120.400 0.131 0.000 2.505 189 D HA 0.121 4.761 4.640 0.000 0.000 0.242 189 D C 0.364 176.644 176.300 -0.034 0.000 1.136 189 D CA -0.347 53.702 54.000 0.081 0.000 0.954 189 D CB 0.346 41.219 40.800 0.122 0.000 1.002 189 D HN 0.231 nan 8.370 nan 0.000 0.512 190 R N 1.655 122.006 120.500 -0.248 0.000 2.115 190 R HA -0.009 4.331 4.340 0.000 0.000 0.226 190 R C 1.460 177.510 176.300 -0.417 0.000 1.100 190 R CA 0.741 56.391 56.100 -0.750 0.000 0.980 190 R CB -0.032 29.780 30.300 -0.812 0.000 0.875 190 R HN 0.302 nan 8.270 nan 0.000 0.445 191 G N -0.617 108.052 108.800 -0.218 0.000 3.356 191 G HA2 0.007 3.968 3.960 0.000 0.000 0.239 191 G HA3 0.007 3.968 3.960 0.000 0.000 0.239 191 G C 0.130 174.980 174.900 -0.084 0.000 1.252 191 G CA 0.037 45.057 45.100 -0.133 0.000 1.611 191 G HN 0.265 nan 8.290 nan 0.000 0.580 192 S N -1.906 113.703 115.700 -0.152 0.000 2.348 192 S HA 0.017 4.487 4.470 0.000 0.000 0.276 192 S C 1.091 175.488 174.600 -0.340 0.000 1.027 192 S CA -0.405 57.763 58.200 -0.054 0.000 1.386 192 S CB -0.253 63.072 63.200 0.208 0.000 1.122 192 S HN 0.483 nan 8.310 nan 0.000 0.573 193 Y N 2.714 122.452 120.300 -0.937 0.000 2.420 193 Y HA 0.195 4.745 4.550 0.000 0.000 0.292 193 Y C 1.632 177.299 175.900 -0.389 0.000 1.119 193 Y CA 0.805 58.205 58.100 -1.167 0.000 1.229 193 Y CB -0.161 37.662 38.460 -1.063 0.000 1.026 193 Y HN 0.055 nan 8.280 nan 0.000 0.554 194 V N 0.900 120.531 119.914 -0.472 0.000 2.302 194 V HA -0.193 3.927 4.120 0.000 0.000 0.243 194 V C 2.079 178.111 176.094 -0.104 0.000 1.036 194 V CA 1.928 63.988 62.300 -0.400 0.000 1.020 194 V CB -0.710 30.953 31.823 -0.268 0.000 0.657 194 V HN 0.346 nan 8.190 nan 0.000 0.453 195 D N 0.907 121.328 120.400 0.035 0.000 2.088 195 D HA -0.203 4.437 4.640 0.000 0.000 0.191 195 D C 1.689 178.073 176.300 0.140 0.000 0.992 195 D CA 1.467 55.622 54.000 0.259 0.000 0.831 195 D CB -0.914 39.965 40.800 0.132 0.000 0.973 195 D HN 0.362 nan 8.370 nan 0.000 0.447 196 N N 0.076 118.707 118.700 -0.115 0.000 2.651 196 N HA -0.146 4.594 4.740 0.000 0.000 0.193 196 N C 1.491 176.842 175.510 -0.264 0.000 1.149 196 N CA 0.400 53.138 53.050 -0.520 0.000 0.933 196 N CB -0.173 37.907 38.487 -0.678 0.000 0.974 196 N HN 0.433 nan 8.380 nan 0.000 0.448 197 W N 0.322 121.439 121.300 -0.305 0.000 2.494 197 W HA 0.002 4.662 4.660 0.000 0.000 0.286 197 W C 1.408 177.819 176.519 -0.179 0.000 1.218 197 W CA 0.349 57.501 57.345 -0.322 0.000 1.313 197 W CB -0.658 28.415 29.460 -0.646 0.000 1.105 197 W HN 0.002 nan 8.180 nan 0.000 0.561 198 W N 1.426 122.618 121.300 -0.181 0.000 2.350 198 W HA -0.219 4.442 4.660 0.000 0.000 0.289 198 W C 1.753 178.146 176.519 -0.211 0.000 1.215 198 W CA 1.103 58.256 57.345 -0.321 0.000 1.236 198 W CB -1.008 28.465 29.460 0.021 0.000 1.130 198 W HN -0.193 nan 8.180 nan 0.000 0.541 199 N N 0.187 118.967 118.700 0.134 0.000 2.680 199 N HA -0.048 4.692 4.740 0.000 0.000 0.197 199 N C 0.442 176.019 175.510 0.112 0.000 1.288 199 N CA 0.810 53.971 53.050 0.185 0.000 0.924 199 N CB 0.108 38.801 38.487 0.344 0.000 1.025 199 N HN 0.081 nan 8.380 nan 0.000 0.447 200 V N -0.385 119.466 119.914 -0.105 0.000 3.486 200 V HA 0.081 4.202 4.120 0.000 0.000 0.335 200 V C 0.061 175.894 176.094 -0.434 0.000 1.506 200 V CA -0.142 62.041 62.300 -0.196 0.000 1.206 200 V CB 1.098 32.858 31.823 -0.105 0.000 1.049 200 V HN -0.196 nan 8.190 nan 0.000 0.502 201 V N 1.922 121.511 119.914 -0.542 0.000 2.488 201 V HA 0.180 4.300 4.120 0.000 0.000 0.277 201 V C 0.660 176.371 176.094 -0.638 0.000 1.046 201 V CA 0.071 61.898 62.300 -0.789 0.000 0.986 201 V CB 1.182 32.320 31.823 -1.141 0.000 0.989 201 V HN 0.620 nan 8.190 nan 0.000 0.475 202 N N 3.809 122.175 118.700 -0.557 0.000 2.663 202 N HA 0.090 4.830 4.740 0.000 0.000 0.250 202 N C 0.417 175.734 175.510 -0.321 0.000 1.129 202 N CA -0.466 52.377 53.050 -0.345 0.000 0.995 202 N CB 0.268 38.585 38.487 -0.283 0.000 1.324 202 N HN 0.744 nan 8.380 nan 0.000 0.512 203 W N 1.649 122.876 121.300 -0.121 0.000 2.468 203 W HA -0.055 4.606 4.660 0.000 0.000 0.262 203 W C 1.510 177.977 176.519 -0.086 0.000 1.241 203 W CA -0.114 57.167 57.345 -0.106 0.000 1.232 203 W CB 0.191 29.569 29.460 -0.137 0.000 1.124 203 W HN 0.514 nan 8.180 nan 0.000 0.597 204 D N -0.264 120.189 120.400 0.088 0.000 2.183 204 D HA -0.156 4.484 4.640 0.000 0.000 0.203 204 D C 1.360 177.668 176.300 0.014 0.000 0.969 204 D CA 1.509 55.535 54.000 0.044 0.000 0.842 204 D CB -0.270 40.539 40.800 0.016 0.000 0.957 204 D HN 0.244 nan 8.370 nan 0.000 0.484 205 D N -0.072 120.316 120.400 -0.021 0.000 2.162 205 D HA -0.085 4.555 4.640 0.000 0.000 0.203 205 D C 2.041 178.330 176.300 -0.020 0.000 0.967 205 D CA 0.388 54.371 54.000 -0.028 0.000 0.840 205 D CB 0.313 41.079 40.800 -0.057 0.000 0.972 205 D HN -0.121 nan 8.370 nan 0.000 0.482 206 V N 0.375 120.268 119.914 -0.035 0.000 2.515 206 V HA -0.145 3.975 4.120 0.000 0.000 0.250 206 V C 2.268 178.397 176.094 0.059 0.000 1.058 206 V CA 1.611 63.910 62.300 -0.001 0.000 1.064 206 V CB -0.468 31.338 31.823 -0.027 0.000 0.675 206 V HN 0.204 nan 8.190 nan 0.000 0.461 207 E N 0.978 121.219 120.200 0.069 0.000 2.028 207 E HA -0.205 4.146 4.350 0.000 0.000 0.191 207 E C 2.332 178.943 176.600 0.018 0.000 0.988 207 E CA 1.517 57.949 56.400 0.052 0.000 0.799 207 E CB -0.219 29.508 29.700 0.045 0.000 0.755 207 E HN 0.531 nan 8.360 nan 0.000 0.447 208 R N -0.047 120.460 120.500 0.011 0.000 2.091 208 R HA -0.078 4.263 4.340 0.000 0.000 0.238 208 R C 2.599 178.895 176.300 -0.007 0.000 1.136 208 R CA 1.729 57.829 56.100 -0.001 0.000 0.959 208 R CB -0.361 29.941 30.300 0.002 0.000 0.856 208 R HN 0.125 nan 8.270 nan 0.000 0.437 209 R N 0.345 120.847 120.500 0.002 0.000 2.081 209 R HA -0.116 4.224 4.340 0.000 0.000 0.235 209 R C 2.275 178.565 176.300 -0.018 0.000 1.131 209 R CA 1.171 57.272 56.100 0.002 0.000 0.960 209 R CB -0.499 29.812 30.300 0.019 0.000 0.856 209 R HN 0.130 nan 8.270 nan 0.000 0.436 210 L N 0.987 122.203 121.223 -0.013 0.000 2.093 210 L HA -0.126 4.214 4.340 0.000 0.000 0.208 210 L C 2.261 179.052 176.870 -0.132 0.000 1.085 210 L CA 1.756 56.560 54.840 -0.060 0.000 0.755 210 L CB -0.415 41.647 42.059 0.005 0.000 0.904 210 L HN 0.066 nan 8.230 nan 0.000 0.435 211 Q N 0.189 119.944 119.800 -0.075 0.000 2.079 211 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 211 Q C 2.211 178.157 176.000 -0.089 0.000 0.974 211 Q CA 1.612 57.369 55.803 -0.077 0.000 0.840 211 Q CB -0.060 28.654 28.738 -0.041 0.000 0.898 211 Q HN 0.556 nan 8.270 nan 0.000 0.430 212 K N -0.395 119.963 120.400 -0.070 0.000 2.097 212 K HA -0.051 4.269 4.320 0.000 0.000 0.205 212 K C 1.986 178.535 176.600 -0.086 0.000 1.050 212 K CA 1.020 57.273 56.287 -0.056 0.000 0.938 212 K CB -0.062 32.420 32.500 -0.029 0.000 0.718 212 K HN 0.133 nan 8.250 nan 0.000 0.442 213 A N 1.564 124.296 122.820 -0.147 0.000 1.898 213 A HA -0.090 4.230 4.320 0.000 0.000 0.216 213 A C 2.091 179.449 177.584 -0.375 0.000 1.181 213 A CA 1.040 52.940 52.037 -0.228 0.000 0.620 213 A CB -0.590 18.213 19.000 -0.329 0.000 0.819 213 A HN 0.147 nan 8.150 nan 0.000 0.442 214 L N -0.082 120.876 121.223 -0.443 0.000 2.191 214 L HA -0.163 4.178 4.340 0.000 0.000 0.212 214 L C 1.384 178.183 176.870 -0.118 0.000 1.103 214 L CA 0.870 55.518 54.840 -0.320 0.000 0.769 214 L CB -0.507 41.423 42.059 -0.214 0.000 0.908 214 L HN 0.356 nan 8.230 nan 0.000 0.438 215 N N 0.155 118.801 118.700 -0.090 0.000 2.398 215 N HA 0.043 4.784 4.740 0.000 0.000 0.188 215 N C 1.248 176.751 175.510 -0.011 0.000 1.122 215 N CA 0.898 53.927 53.050 -0.035 0.000 0.866 215 N CB 0.533 39.003 38.487 -0.030 0.000 0.970 215 N HN 0.332 nan 8.380 nan 0.000 0.462 216 G N 0.786 109.582 108.800 -0.007 0.000 2.160 216 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 216 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 216 G C -0.242 174.672 174.900 0.023 0.000 1.022 216 G CA 0.013 45.133 45.100 0.033 0.000 0.741 216 G HN 0.401 nan 8.290 nan 0.000 0.508 217 Q N -0.770 119.033 119.800 0.003 0.000 2.351 217 Q HA 0.667 5.007 4.340 0.000 0.000 0.273 217 Q C 0.521 176.526 176.000 0.009 0.000 1.077 217 Q CA -1.329 54.477 55.803 0.006 0.000 0.843 217 Q CB 1.615 30.350 28.738 -0.004 0.000 1.367 217 Q HN 0.174 nan 8.270 nan 0.000 0.449 218 I N 1.394 121.972 120.570 0.013 0.000 2.752 218 I HA -0.024 4.146 4.170 0.000 0.000 0.287 218 I C 0.656 176.777 176.117 0.007 0.000 1.188 218 I CA 0.401 61.710 61.300 0.014 0.000 1.427 218 I CB 0.543 38.550 38.000 0.012 0.000 1.365 218 I HN 0.799 nan 8.210 nan 0.000 0.585 219 A N 7.935 130.761 122.820 0.009 0.000 2.840 219 A HA 0.506 4.827 4.320 0.000 0.000 0.269 219 A C 0.183 177.769 177.584 0.003 0.000 1.439 219 A CA -0.079 51.962 52.037 0.006 0.000 1.083 219 A CB -0.546 18.463 19.000 0.016 0.000 1.019 219 A HN 0.626 nan 8.150 nan 0.000 0.607 220 L N -1.528 119.697 121.223 0.004 0.000 2.359 220 L HA 0.494 4.834 4.340 0.000 0.000 0.256 220 L C 0.874 177.750 176.870 0.010 0.000 1.026 220 L CA -1.091 53.752 54.840 0.005 0.000 0.828 220 L CB 1.667 43.727 42.059 0.001 0.000 1.406 220 L HN 0.416 nan 8.230 nan 0.000 0.413 221 K N 0.468 120.878 120.400 0.016 0.000 3.446 221 K HA -0.171 4.149 4.320 0.000 0.000 0.312 221 K C -1.041 175.568 176.600 0.016 0.000 1.329 221 K CA 0.668 56.966 56.287 0.017 0.000 0.935 221 K CB -0.178 32.329 32.500 0.012 0.000 1.281 221 K HN 0.473 nan 8.250 nan 0.000 0.457 222 L N 0.000 121.233 121.223 0.017 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.849 54.840 0.014 0.000 0.813 222 L CB 0.000 42.064 42.059 0.008 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502