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_U 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 0.000 174.592 174.600 -0.013 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 12 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 13 V N 4.241 124.147 119.914 -0.013 0.000 2.617 13 V HA 0.868 4.988 4.120 0.000 0.000 0.298 13 V C 0.589 176.683 176.094 -0.000 0.000 1.048 13 V CA -0.027 62.269 62.300 -0.007 0.000 0.964 13 V CB 1.839 33.657 31.823 -0.008 0.000 1.004 13 V HN 0.949 nan 8.190 nan 0.000 0.466 14 T N -0.228 114.329 114.554 0.005 0.000 2.900 14 T HA 0.770 5.120 4.350 0.000 0.000 0.303 14 T C -0.614 174.091 174.700 0.008 0.000 1.142 14 T CA -0.617 61.484 62.100 0.002 0.000 1.007 14 T CB 2.024 70.889 68.868 -0.005 0.000 1.156 14 T HN 0.844 nan 8.240 nan 0.000 0.490 15 T N -0.181 114.375 114.554 0.002 0.000 2.916 15 T HA 0.625 4.975 4.350 0.000 0.000 0.298 15 T C -0.978 173.698 174.700 -0.040 0.000 1.031 15 T CA -1.196 60.906 62.100 0.003 0.000 0.993 15 T CB 1.480 70.367 68.868 0.031 0.000 1.045 15 T HN 0.579 nan 8.240 nan 0.000 0.454 16 K N 3.242 123.595 120.400 -0.079 0.000 2.297 16 K HA 0.397 4.717 4.320 0.000 0.000 0.286 16 K C 0.223 176.635 176.600 -0.312 0.000 1.053 16 K CA -0.616 55.569 56.287 -0.171 0.000 0.940 16 K CB 0.642 33.029 32.500 -0.190 0.000 1.019 16 K HN 0.486 nan 8.250 nan 0.000 0.475 17 R N 2.041 122.381 120.500 -0.267 0.000 2.532 17 R HA 0.337 4.677 4.340 0.000 0.000 0.272 17 R C -0.000 176.030 176.300 -0.449 0.000 1.032 17 R CA -0.651 55.286 56.100 -0.271 0.000 1.089 17 R CB 0.167 30.410 30.300 -0.094 0.000 1.098 17 R HN 0.427 nan 8.270 nan 0.000 0.526 18 Y N -0.623 119.679 120.300 0.003 0.000 2.403 18 Y HA 0.404 4.954 4.550 0.000 0.000 0.323 18 Y C 0.946 176.791 175.900 -0.092 0.000 1.226 18 Y CA -0.267 57.826 58.100 -0.013 0.000 1.235 18 Y CB 1.606 40.024 38.460 -0.070 0.000 1.248 18 Y HN 0.565 nan 8.280 nan 0.000 0.489 19 T N -0.664 113.929 114.554 0.065 0.000 2.903 19 T HA 0.485 4.835 4.350 0.000 0.000 0.299 19 T C -1.357 173.338 174.700 -0.009 0.000 1.093 19 T CA -0.971 61.126 62.100 -0.006 0.000 1.002 19 T CB 1.420 70.303 68.868 0.024 0.000 1.127 19 T HN 0.477 nan 8.240 nan 0.000 0.488 20 L N 3.986 125.161 121.223 -0.079 0.000 2.369 20 L HA 0.436 4.776 4.340 0.000 0.000 0.279 20 L C -2.000 174.892 176.870 0.038 0.000 1.108 20 L CA -1.329 53.440 54.840 -0.118 0.000 0.852 20 L CB 0.166 42.077 42.059 -0.247 0.000 1.169 20 L HN 0.534 nan 8.230 nan 0.000 0.452 21 P HA 0.370 nan 4.420 nan 0.000 0.277 21 P C -2.794 174.612 177.300 0.177 0.000 1.240 21 P CA -1.617 61.599 63.100 0.194 0.000 0.798 21 P CB 0.401 32.271 31.700 0.284 0.000 0.979 22 P HA 0.252 nan 4.420 nan 0.000 0.277 22 P C -0.051 177.093 177.300 -0.261 0.000 1.240 22 P CA -0.231 62.844 63.100 -0.043 0.000 0.798 22 P CB 0.500 32.163 31.700 -0.061 0.000 0.979 23 L N 4.146 125.038 121.223 -0.551 0.000 2.452 23 L HA 0.174 4.514 4.340 0.000 0.000 0.267 23 L C -1.194 175.294 176.870 -0.637 0.000 1.188 23 L CA -1.311 53.044 54.840 -0.807 0.000 0.821 23 L CB 0.220 41.658 42.059 -1.036 0.000 1.102 23 L HN 0.351 nan 8.230 nan 0.000 0.470 24 P HA 0.059 nan 4.420 nan 0.000 0.249 24 P C -1.323 175.687 177.300 -0.483 0.000 1.229 24 P CA 0.574 63.333 63.100 -0.569 0.000 0.788 24 P CB 0.196 31.617 31.700 -0.465 0.000 1.072 25 Y N -3.323 116.878 120.300 -0.164 0.000 2.744 25 Y HA 0.749 5.299 4.550 0.000 0.000 0.330 25 Y C -0.252 175.516 175.900 -0.220 0.000 1.263 25 Y CA -3.065 54.951 58.100 -0.140 0.000 1.065 25 Y CB -0.064 38.344 38.460 -0.086 0.000 1.306 25 Y HN -0.211 nan 8.280 nan 0.000 0.459 26 A N -0.085 122.797 122.820 0.103 0.000 2.327 26 A HA 0.335 4.655 4.320 0.000 0.000 0.255 26 A C -0.069 177.533 177.584 0.030 0.000 1.099 26 A CA -0.249 51.772 52.037 -0.026 0.000 0.801 26 A CB -0.310 18.707 19.000 0.028 0.000 1.062 26 A HN 0.809 nan 8.150 nan 0.000 0.496 27 Y N 0.336 120.692 120.300 0.093 0.000 2.421 27 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 27 Y C 1.986 177.936 175.900 0.085 0.000 1.136 27 Y CA 1.962 60.117 58.100 0.092 0.000 1.255 27 Y CB -0.267 38.237 38.460 0.074 0.000 0.991 27 Y HN 0.827 nan 8.280 nan 0.000 0.552 28 N N -0.807 118.008 118.700 0.193 0.000 2.236 28 N HA 0.143 4.883 4.740 0.000 0.000 0.196 28 N C 1.330 176.872 175.510 0.054 0.000 1.114 28 N CA 0.648 53.769 53.050 0.118 0.000 0.859 28 N CB -0.521 38.022 38.487 0.094 0.000 0.982 28 N HN 0.086 nan 8.380 nan 0.000 0.493 29 A N 0.470 123.304 122.820 0.023 0.000 2.070 29 A HA 0.076 4.396 4.320 0.000 0.000 0.220 29 A C 1.624 179.132 177.584 -0.127 0.000 1.159 29 A CA 0.714 52.715 52.037 -0.059 0.000 0.656 29 A CB -0.473 18.481 19.000 -0.077 0.000 0.800 29 A HN 0.353 nan 8.150 nan 0.000 0.453 30 L N -0.095 121.061 121.223 -0.112 0.000 2.700 30 L HA 0.162 4.502 4.340 0.000 0.000 0.234 30 L C 0.024 176.956 176.870 0.104 0.000 1.156 30 L CA -0.327 54.493 54.840 -0.033 0.000 0.946 30 L CB -0.132 41.887 42.059 -0.066 0.000 1.216 30 L HN 0.358 nan 8.230 nan 0.000 0.493 31 E N 2.068 122.289 120.200 0.036 0.000 2.374 31 E HA 0.077 4.427 4.350 0.000 0.000 0.260 31 E C -1.460 175.018 176.600 -0.203 0.000 1.101 31 E CA -1.444 54.938 56.400 -0.030 0.000 0.907 31 E CB 0.834 30.524 29.700 -0.018 0.000 1.014 31 E HN -0.024 nan 8.360 nan 0.000 0.427 32 P HA -0.048 nan 4.420 nan 0.000 0.255 32 P C 0.360 177.547 177.300 -0.188 0.000 1.248 32 P CA 0.594 63.530 63.100 -0.274 0.000 0.807 32 P CB 0.138 31.671 31.700 -0.278 0.000 1.150 33 Y N 1.162 121.556 120.300 0.157 0.000 2.097 33 Y HA -0.030 4.520 4.550 0.000 0.000 0.282 33 Y C 1.707 177.840 175.900 0.390 0.000 1.152 33 Y CA 0.888 59.143 58.100 0.258 0.000 1.136 33 Y CB -0.695 37.867 38.460 0.169 0.000 0.975 33 Y HN -0.116 nan 8.280 nan 0.000 0.498 34 I N 0.248 121.078 120.570 0.433 0.000 2.478 34 I HA 0.205 4.375 4.170 0.000 0.000 0.287 34 I C -0.181 176.108 176.117 0.286 0.000 1.042 34 I CA -1.041 60.527 61.300 0.447 0.000 1.067 34 I CB 1.682 39.983 38.000 0.502 0.000 1.233 34 I HN -0.061 nan 8.210 nan 0.000 0.431 35 S N 4.360 120.206 115.700 0.244 0.000 2.584 35 S HA 0.292 4.762 4.470 0.000 0.000 0.270 35 S C 1.223 175.933 174.600 0.183 0.000 1.346 35 S CA 0.048 58.345 58.200 0.161 0.000 1.018 35 S CB 1.621 64.889 63.200 0.114 0.000 0.899 35 S HN 0.751 nan 8.310 nan 0.000 0.542 36 A N 0.966 123.872 122.820 0.144 0.000 2.015 36 A HA -0.040 4.280 4.320 0.000 0.000 0.219 36 A C 2.120 179.773 177.584 0.115 0.000 1.163 36 A CA 1.401 53.536 52.037 0.164 0.000 0.646 36 A CB -1.019 18.066 19.000 0.140 0.000 0.806 36 A HN 1.039 nan 8.150 nan 0.000 0.448 37 E N 0.050 120.305 120.200 0.092 0.000 2.038 37 E HA -0.134 4.216 4.350 0.000 0.000 0.195 37 E C 0.737 177.397 176.600 0.100 0.000 1.000 37 E CA 0.646 57.084 56.400 0.064 0.000 0.803 37 E CB -0.227 29.510 29.700 0.060 0.000 0.750 37 E HN 0.629 nan 8.360 nan 0.000 0.448 41 L N 0.975 122.217 121.223 0.032 0.000 2.012 41 L HA -0.189 4.151 4.340 0.000 0.000 0.210 41 L C 2.269 179.313 176.870 0.291 0.000 1.073 41 L CA 2.078 56.976 54.840 0.096 0.000 0.748 41 L CB -0.544 41.592 42.059 0.129 0.000 0.891 41 L HN 0.437 nan 8.230 nan 0.000 0.431 42 H N -1.614 117.659 119.070 0.339 0.000 2.387 42 H HA -0.230 4.326 4.556 0.000 0.000 0.299 42 H C 2.373 178.080 175.328 0.632 0.000 1.099 42 H CA 1.711 58.056 56.048 0.495 0.000 1.315 42 H CB 0.248 30.375 29.762 0.608 0.000 1.380 42 H HN 0.401 nan 8.280 nan 0.000 0.513 43 H N -0.101 119.263 119.070 0.490 0.000 2.306 43 H HA -0.054 4.502 4.556 0.000 0.000 0.307 43 H C 2.168 177.612 175.328 0.193 0.000 1.061 43 H CA 0.895 57.154 56.048 0.352 0.000 1.359 43 H CB 0.415 30.225 29.762 0.079 0.000 1.407 43 H HN 0.464 nan 8.280 nan 0.000 0.517 44 Q N 0.128 119.924 119.800 -0.007 0.000 2.084 44 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 44 Q C 2.083 177.988 176.000 -0.158 0.000 0.978 44 Q CA 1.141 56.847 55.803 -0.161 0.000 0.844 44 Q CB 0.275 28.931 28.738 -0.137 0.000 0.898 44 Q HN 0.310 nan 8.270 nan 0.000 0.426 45 K N -0.424 119.887 120.400 -0.149 0.000 2.159 45 K HA 0.056 4.376 4.320 0.000 0.000 0.210 45 K C 1.998 178.387 176.600 -0.351 0.000 1.026 45 K CA 0.836 56.955 56.287 -0.281 0.000 0.959 45 K CB -0.807 31.446 32.500 -0.412 0.000 0.890 45 K HN 0.258 nan 8.250 nan 0.000 0.459 46 H N 0.626 119.591 119.070 -0.176 0.000 2.253 46 H HA -0.141 4.415 4.556 0.000 0.000 0.296 46 H C 2.297 177.286 175.328 -0.565 0.000 1.074 46 H CA 1.974 57.785 56.048 -0.395 0.000 1.263 46 H CB -0.578 28.954 29.762 -0.384 0.000 1.363 46 H HN 0.470 nan 8.280 nan 0.000 0.489 47 H N 0.403 119.412 119.070 -0.102 0.000 2.319 47 H HA -0.184 4.372 4.556 0.000 0.000 0.299 47 H C 2.584 177.831 175.328 -0.135 0.000 1.092 47 H CA 1.397 57.400 56.048 -0.076 0.000 1.302 47 H CB 0.343 30.344 29.762 0.399 0.000 1.373 47 H HN 0.187 nan 8.280 nan 0.000 0.497 48 Q N 0.548 120.301 119.800 -0.079 0.000 2.077 48 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 48 Q C 2.511 178.410 176.000 -0.169 0.000 0.989 48 Q CA 1.997 57.694 55.803 -0.177 0.000 0.853 48 Q CB -0.876 27.742 28.738 -0.200 0.000 0.907 48 Q HN 0.579 nan 8.270 nan 0.000 0.418 49 G N -1.199 107.447 108.800 -0.256 0.000 2.450 49 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 49 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 49 G C 0.818 175.656 174.900 -0.104 0.000 1.130 49 G CA 1.125 46.085 45.100 -0.232 0.000 0.760 49 G HN 0.422 nan 8.290 nan 0.000 0.557 50 Y N 0.400 120.780 120.300 0.132 0.000 2.220 50 Y HA 0.025 4.575 4.550 0.000 0.000 0.291 50 Y C 2.964 178.887 175.900 0.038 0.000 1.129 50 Y CA -0.013 58.219 58.100 0.220 0.000 1.161 50 Y CB -0.978 37.486 38.460 0.008 0.000 0.997 50 Y HN 0.037 nan 8.280 nan 0.000 0.522 51 V N 0.762 120.712 119.914 0.060 0.000 2.332 51 V HA -0.312 3.808 4.120 0.000 0.000 0.248 51 V C 2.011 178.057 176.094 -0.079 0.000 1.055 51 V CA 2.074 64.285 62.300 -0.147 0.000 1.038 51 V CB -0.625 31.034 31.823 -0.274 0.000 0.651 51 V HN 0.417 nan 8.190 nan 0.000 0.450 52 N N 1.052 119.696 118.700 -0.093 0.000 2.058 52 N HA -0.122 4.618 4.740 0.000 0.000 0.191 52 N C 1.947 177.358 175.510 -0.165 0.000 1.037 52 N CA 1.765 54.752 53.050 -0.105 0.000 0.848 52 N CB -1.008 37.414 38.487 -0.109 0.000 1.021 52 N HN 0.495 nan 8.380 nan 0.000 0.422 53 G N 0.504 109.091 108.800 -0.355 0.000 2.442 53 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 53 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 53 G C 1.644 176.333 174.900 -0.351 0.000 1.141 53 G CA 1.306 45.912 45.100 -0.823 0.000 0.763 53 G HN 0.477 nan 8.290 nan 0.000 0.554 54 A N 1.306 124.069 122.820 -0.095 0.000 1.877 54 A HA -0.095 4.225 4.320 0.000 0.000 0.216 54 A C 2.297 179.943 177.584 0.103 0.000 1.186 54 A CA 1.874 53.945 52.037 0.057 0.000 0.620 54 A CB -0.451 18.531 19.000 -0.030 0.000 0.822 54 A HN 0.348 nan 8.150 nan 0.000 0.443 55 N N 0.450 119.203 118.700 0.088 0.000 2.188 55 N HA -0.079 4.661 4.740 0.000 0.000 0.184 55 N C 1.842 177.382 175.510 0.050 0.000 1.018 55 N CA 1.439 54.548 53.050 0.097 0.000 0.858 55 N CB -0.569 37.951 38.487 0.054 0.000 0.989 55 N HN 0.477 nan 8.380 nan 0.000 0.426 56 A N 0.988 123.811 122.820 0.005 0.000 1.902 56 A HA 0.024 4.344 4.320 0.000 0.000 0.217 56 A C 2.353 179.959 177.584 0.037 0.000 1.181 56 A CA 1.854 53.893 52.037 0.004 0.000 0.623 56 A CB -0.721 18.260 19.000 -0.031 0.000 0.818 56 A HN 0.310 nan 8.150 nan 0.000 0.443 57 A N -0.371 122.483 122.820 0.056 0.000 1.930 57 A HA 0.029 4.349 4.320 0.000 0.000 0.217 57 A C 2.140 179.778 177.584 0.091 0.000 1.175 57 A CA 1.336 53.422 52.037 0.083 0.000 0.627 57 A CB -0.528 18.542 19.000 0.117 0.000 0.815 57 A HN 0.465 nan 8.150 nan 0.000 0.443 58 L N -0.781 120.506 121.223 0.107 0.000 2.093 58 L HA -0.181 4.159 4.340 0.000 0.000 0.208 58 L C 2.623 179.546 176.870 0.087 0.000 1.085 58 L CA 1.654 56.562 54.840 0.113 0.000 0.755 58 L CB -0.428 41.711 42.059 0.134 0.000 0.904 58 L HN 0.472 nan 8.230 nan 0.000 0.435 59 E N 0.892 121.133 120.200 0.069 0.000 2.153 59 E HA -0.218 4.132 4.350 0.000 0.000 0.194 59 E C 2.005 178.645 176.600 0.068 0.000 0.988 59 E CA 1.508 57.941 56.400 0.056 0.000 0.811 59 E CB 0.051 29.774 29.700 0.039 0.000 0.746 59 E HN 0.313 nan 8.360 nan 0.000 0.466 60 K N -0.355 120.088 120.400 0.072 0.000 2.062 60 K HA -0.001 4.319 4.320 0.000 0.000 0.205 60 K C 2.247 178.921 176.600 0.122 0.000 1.051 60 K CA 1.157 57.491 56.287 0.079 0.000 0.941 60 K CB -0.116 32.416 32.500 0.055 0.000 0.719 60 K HN 0.155 nan 8.250 nan 0.000 0.440 61 L N 1.052 122.350 121.223 0.125 0.000 2.027 61 L HA -0.175 4.165 4.340 0.000 0.000 0.206 61 L C 2.667 179.666 176.870 0.215 0.000 1.074 61 L CA 1.290 56.243 54.840 0.189 0.000 0.745 61 L CB -0.355 41.794 42.059 0.149 0.000 0.898 61 L HN 0.279 nan 8.230 nan 0.000 0.433 62 E N 0.662 120.942 120.200 0.133 0.000 2.070 62 E HA -0.279 4.071 4.350 0.000 0.000 0.197 62 E C 2.151 178.800 176.600 0.080 0.000 1.004 62 E CA 1.544 57.998 56.400 0.090 0.000 0.805 62 E CB 0.089 29.826 29.700 0.061 0.000 0.744 62 E HN 0.355 nan 8.360 nan 0.000 0.451 63 K N -0.291 120.166 120.400 0.095 0.000 2.057 63 K HA -0.172 4.148 4.320 0.000 0.000 0.207 63 K C 2.119 178.782 176.600 0.106 0.000 1.049 63 K CA 1.422 57.759 56.287 0.082 0.000 0.931 63 K CB -0.374 32.177 32.500 0.084 0.000 0.714 63 K HN 0.205 nan 8.250 nan 0.000 0.440 64 F N 2.246 122.207 119.950 0.019 0.000 2.102 64 F HA -0.139 4.388 4.527 0.000 0.000 0.298 64 F C 1.881 177.692 175.800 0.017 0.000 1.105 64 F CA 1.370 59.381 58.000 0.019 0.000 1.239 64 F CB -0.137 38.877 39.000 0.023 0.000 0.991 64 F HN -0.180 nan 8.300 nan 0.000 0.474 65 R N 0.307 120.698 120.500 -0.182 0.000 2.293 65 R HA -0.065 4.275 4.340 0.000 0.000 0.219 65 R C 1.159 177.336 176.300 -0.206 0.000 1.091 65 R CA 1.117 57.050 56.100 -0.278 0.000 1.004 65 R CB -0.278 29.995 30.300 -0.045 0.000 0.865 65 R HN 0.322 nan 8.270 nan 0.000 0.469 66 K N -0.467 119.853 120.400 -0.133 0.000 2.440 66 K HA 0.151 4.471 4.320 0.000 0.000 0.206 66 K C 0.526 177.073 176.600 -0.088 0.000 1.025 66 K CA 0.308 56.543 56.287 -0.087 0.000 1.135 66 K CB 1.299 33.778 32.500 -0.036 0.000 0.856 66 K HN 0.222 nan 8.250 nan 0.000 0.502 67 G N 2.049 110.762 108.800 -0.145 0.000 2.212 67 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 67 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 67 G C 0.501 175.381 174.900 -0.033 0.000 1.002 67 G CA 0.853 45.893 45.100 -0.101 0.000 0.729 67 G HN 0.524 nan 8.290 nan 0.000 0.517 68 E N -0.442 119.750 120.200 -0.012 0.000 2.447 68 E HA 0.488 4.839 4.350 0.000 0.000 0.195 68 E C 1.122 177.747 176.600 0.042 0.000 1.028 68 E CA 0.670 57.079 56.400 0.014 0.000 0.876 68 E CB 0.332 30.040 29.700 0.015 0.000 0.885 68 E HN 0.952 nan 8.360 nan 0.000 0.500 69 A N 0.332 123.197 122.820 0.075 0.000 2.601 69 A HA 0.354 4.674 4.320 0.000 0.000 0.291 69 A C -1.019 176.688 177.584 0.205 0.000 1.075 69 A CA -0.941 51.162 52.037 0.111 0.000 0.671 69 A CB 1.196 20.257 19.000 0.101 0.000 1.277 69 A HN -0.135 nan 8.150 nan 0.000 0.417 70 Q N -0.361 119.539 119.800 0.167 0.000 2.225 70 Q HA 0.727 5.067 4.340 0.000 0.000 0.177 70 Q C -0.531 175.533 176.000 0.106 0.000 1.073 70 Q CA -0.317 55.597 55.803 0.186 0.000 1.134 70 Q CB 1.082 29.875 28.738 0.091 0.000 1.210 70 Q HN 0.923 nan 8.270 nan 0.000 0.599 71 I N 0.423 120.961 120.570 -0.054 0.000 2.744 71 I HA -0.003 4.167 4.170 0.000 0.000 0.285 71 I C -1.607 174.397 176.117 -0.188 0.000 1.530 71 I CA -0.343 60.845 61.300 -0.186 0.000 1.064 71 I CB 1.880 39.593 38.000 -0.478 0.000 1.429 71 I HN 0.435 nan 8.210 nan 0.000 0.425 72 D N 7.483 127.818 120.400 -0.108 0.000 2.455 72 D HA 0.047 4.687 4.640 0.000 0.000 0.234 72 D C 1.077 177.314 176.300 -0.105 0.000 1.224 72 D CA 0.012 53.963 54.000 -0.081 0.000 0.999 72 D CB 0.652 41.427 40.800 -0.041 0.000 1.072 72 D HN 0.549 nan 8.370 nan 0.000 0.514 73 I N 4.074 124.552 120.570 -0.153 0.000 2.194 73 I HA -0.249 3.921 4.170 0.000 0.000 0.246 73 I C 2.256 178.331 176.117 -0.071 0.000 1.093 73 I CA 1.508 62.716 61.300 -0.152 0.000 1.355 73 I CB -0.141 37.757 38.000 -0.170 0.000 1.046 73 I HN 0.370 nan 8.210 nan 0.000 0.413 74 R N 0.127 120.598 120.500 -0.047 0.000 2.075 74 R HA -0.138 4.202 4.340 0.000 0.000 0.232 74 R C 2.275 178.571 176.300 -0.007 0.000 1.126 74 R CA 1.466 57.554 56.100 -0.019 0.000 0.963 74 R CB -0.413 29.878 30.300 -0.015 0.000 0.858 74 R HN 0.454 nan 8.270 nan 0.000 0.435 75 A N 0.249 123.062 122.820 -0.012 0.000 1.877 75 A HA -0.115 4.205 4.320 0.000 0.000 0.216 75 A C 2.245 179.843 177.584 0.023 0.000 1.186 75 A CA 1.768 53.807 52.037 0.004 0.000 0.620 75 A CB -0.627 18.372 19.000 -0.002 0.000 0.822 75 A HN 0.225 nan 8.150 nan 0.000 0.443 76 V N 0.324 120.243 119.914 0.009 0.000 2.343 76 V HA -0.242 3.878 4.120 0.000 0.000 0.247 76 V C 2.520 178.648 176.094 0.057 0.000 1.051 76 V CA 1.847 64.166 62.300 0.032 0.000 1.036 76 V CB -0.932 30.892 31.823 0.001 0.000 0.654 76 V HN 0.547 nan 8.190 nan 0.000 0.451 77 L N -0.620 120.625 121.223 0.036 0.000 2.141 77 L HA -0.123 4.217 4.340 0.000 0.000 0.209 77 L C 2.797 179.714 176.870 0.078 0.000 1.094 77 L CA 1.439 56.311 54.840 0.053 0.000 0.763 77 L CB -0.612 41.466 42.059 0.031 0.000 0.908 77 L HN 0.254 nan 8.230 nan 0.000 0.437 78 R N 0.018 120.560 120.500 0.070 0.000 2.075 78 R HA -0.133 4.207 4.340 0.000 0.000 0.232 78 R C 1.910 178.297 176.300 0.144 0.000 1.126 78 R CA 1.408 57.560 56.100 0.086 0.000 0.963 78 R CB -0.198 30.132 30.300 0.049 0.000 0.858 78 R HN 0.341 nan 8.270 nan 0.000 0.435 79 D N 0.763 121.255 120.400 0.153 0.000 2.084 79 D HA -0.159 4.481 4.640 0.000 0.000 0.196 79 D C 1.839 178.346 176.300 0.345 0.000 0.985 79 D CA 0.853 55.011 54.000 0.263 0.000 0.826 79 D CB -0.344 40.598 40.800 0.238 0.000 0.978 79 D HN 0.026 nan 8.370 nan 0.000 0.456 80 L N 0.783 122.141 121.223 0.225 0.000 1.989 80 L HA -0.187 4.153 4.340 0.000 0.000 0.211 80 L C 2.324 179.285 176.870 0.151 0.000 1.071 80 L CA 1.867 56.816 54.840 0.183 0.000 0.749 80 L CB -1.027 41.106 42.059 0.124 0.000 0.890 80 L HN -0.047 nan 8.230 nan 0.000 0.431 81 S N -1.299 114.482 115.700 0.135 0.000 2.365 81 S HA -0.288 4.182 4.470 0.000 0.000 0.225 81 S C 2.045 176.718 174.600 0.123 0.000 1.039 81 S CA 1.728 59.990 58.200 0.103 0.000 1.033 81 S CB -0.773 62.492 63.200 0.107 0.000 0.887 81 S HN 0.544 nan 8.310 nan 0.000 0.447 82 F N 1.529 121.503 119.950 0.040 0.000 2.046 82 F HA -0.100 4.428 4.527 0.000 0.000 0.297 82 F C 2.153 177.937 175.800 -0.028 0.000 1.123 82 F CA 2.481 60.487 58.000 0.011 0.000 1.199 82 F CB -0.934 38.029 39.000 -0.061 0.000 0.972 82 F HN 0.364 nan 8.300 nan 0.000 0.474 83 H N -0.667 118.469 119.070 0.109 0.000 2.326 83 H HA -0.131 4.425 4.556 0.000 0.000 0.301 83 H C 1.973 177.202 175.328 -0.164 0.000 1.081 83 H CA 1.692 57.722 56.048 -0.029 0.000 1.334 83 H CB -0.504 29.384 29.762 0.211 0.000 1.385 83 H HN 0.322 nan 8.280 nan 0.000 0.504 84 L N 1.094 122.301 121.223 -0.026 0.000 1.990 84 L HA -0.236 4.104 4.340 0.000 0.000 0.213 84 L C 1.449 178.186 176.870 -0.223 0.000 1.072 84 L CA 1.928 56.655 54.840 -0.189 0.000 0.755 84 L CB -0.761 41.187 42.059 -0.186 0.000 0.889 84 L HN 0.199 nan 8.230 nan 0.000 0.432 85 N N -0.608 117.948 118.700 -0.239 0.000 2.166 85 N HA -0.128 4.612 4.740 0.000 0.000 0.186 85 N C 1.784 177.015 175.510 -0.466 0.000 1.019 85 N CA 1.275 54.143 53.050 -0.302 0.000 0.856 85 N CB -0.547 37.838 38.487 -0.171 0.000 0.993 85 N HN 0.551 nan 8.380 nan 0.000 0.426 86 G N -0.278 108.070 108.800 -0.753 0.000 2.442 86 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 86 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 86 G C 1.383 175.958 174.900 -0.542 0.000 1.141 86 G CA 1.180 45.458 45.100 -1.372 0.000 0.763 86 G HN 0.397 nan 8.290 nan 0.000 0.554 87 H N 0.771 119.642 119.070 -0.332 0.000 2.333 87 H HA 0.127 4.684 4.556 0.000 0.000 0.302 87 H C 2.489 177.768 175.328 -0.081 0.000 1.075 87 H CA 1.264 57.283 56.048 -0.050 0.000 1.348 87 H CB -0.309 29.466 29.762 0.022 0.000 1.393 87 H HN 0.321 nan 8.280 nan 0.000 0.509 88 I N -0.075 120.296 120.570 -0.331 0.000 2.179 88 I HA -0.273 3.897 4.170 0.000 0.000 0.242 88 I C 2.400 178.299 176.117 -0.363 0.000 1.088 88 I CA 1.204 62.283 61.300 -0.369 0.000 1.357 88 I CB -0.317 37.491 38.000 -0.320 0.000 1.051 88 I HN 0.228 nan 8.210 nan 0.000 0.409 89 L N -0.311 120.620 121.223 -0.487 0.000 2.017 89 L HA -0.248 4.092 4.340 0.000 0.000 0.208 89 L C 2.668 179.198 176.870 -0.567 0.000 1.073 89 L CA 1.541 55.934 54.840 -0.745 0.000 0.745 89 L CB -0.853 40.309 42.059 -1.497 0.000 0.894 89 L HN 0.282 nan 8.230 nan 0.000 0.432 90 H N -1.142 117.603 119.070 -0.541 0.000 2.387 90 H HA -0.098 4.458 4.556 0.000 0.000 0.299 90 H C 2.504 177.510 175.328 -0.536 0.000 1.090 90 H CA 1.459 57.134 56.048 -0.621 0.000 1.332 90 H CB -0.129 29.005 29.762 -1.046 0.000 1.386 90 H HN 0.168 nan 8.280 nan 0.000 0.516 91 S N -0.394 115.253 115.700 -0.088 0.000 2.442 91 S HA -0.062 4.408 4.470 0.000 0.000 0.236 91 S C 1.967 176.601 174.600 0.056 0.000 1.007 91 S CA 0.940 59.228 58.200 0.147 0.000 0.965 91 S CB -0.039 63.168 63.200 0.010 0.000 0.773 91 S HN 0.337 nan 8.310 nan 0.000 0.504 92 I N -0.606 119.930 120.570 -0.056 0.000 2.927 92 I HA 0.036 4.206 4.170 0.000 0.000 0.268 92 I C 1.889 178.032 176.117 0.044 0.000 1.153 92 I CA 0.340 61.632 61.300 -0.014 0.000 1.459 92 I CB -0.155 37.806 38.000 -0.065 0.000 1.149 92 I HN 0.193 nan 8.210 nan 0.000 0.443 93 F N 1.462 121.289 119.950 -0.205 0.000 2.126 93 F HA -0.235 4.292 4.527 0.000 0.000 0.299 93 F C 1.980 177.768 175.800 -0.020 0.000 1.096 93 F CA 1.597 59.501 58.000 -0.161 0.000 1.255 93 F CB -0.507 38.274 39.000 -0.365 0.000 0.997 93 F HN 0.040 nan 8.300 nan 0.000 0.479 94 W N 1.317 122.670 121.300 0.087 0.000 2.354 94 W HA -0.131 4.529 4.660 0.000 0.000 0.315 94 W C -0.190 176.296 176.519 -0.054 0.000 1.206 94 W CA 0.793 58.119 57.345 -0.032 0.000 1.290 94 W CB -2.159 27.282 29.460 -0.031 0.000 1.152 94 W HN 0.022 nan 8.180 nan 0.000 0.489 95 P HA -0.062 nan 4.420 nan 0.000 0.233 95 P C -0.290 177.039 177.300 0.047 0.000 1.167 95 P CA 0.983 64.133 63.100 0.084 0.000 0.770 95 P CB -0.192 31.544 31.700 0.060 0.000 0.837 99 P HA 0.229 nan 4.420 nan 0.000 0.266 99 P C -2.503 174.777 177.300 -0.033 0.000 1.186 99 P CA -0.165 62.868 63.100 -0.111 0.000 0.767 99 P CB -0.270 31.398 31.700 -0.053 0.000 0.820 100 P HA 0.009 nan 4.420 nan 0.000 0.256 100 P C 0.884 178.211 177.300 0.044 0.000 1.173 100 P CA 1.674 64.823 63.100 0.081 0.000 0.768 100 P CB -0.157 31.686 31.700 0.238 0.000 0.758 101 G N 3.621 112.434 108.800 0.022 0.000 2.169 101 G HA2 -0.189 3.771 3.960 0.000 0.000 0.173 101 G HA3 -0.189 3.771 3.960 0.000 0.000 0.173 101 G C 1.154 176.060 174.900 0.010 0.000 2.429 101 G CA 0.164 45.276 45.100 0.021 0.000 1.467 101 G HN 0.489 nan 8.290 nan 0.000 0.454 102 K N 1.672 122.076 120.400 0.007 0.000 2.148 102 K HA 0.175 4.495 4.320 0.000 0.000 0.204 102 K C 1.400 177.996 176.600 -0.007 0.000 1.050 102 K CA 1.339 57.631 56.287 0.008 0.000 0.942 102 K CB -0.502 32.007 32.500 0.015 0.000 0.724 102 K HN 0.557 nan 8.250 nan 0.000 0.446 103 G N -0.214 108.560 108.800 -0.042 0.000 2.477 103 G HA2 0.483 4.443 3.960 0.000 0.000 0.304 103 G HA3 0.483 4.443 3.960 0.000 0.000 0.304 103 G C -0.225 174.619 174.900 -0.094 0.000 1.175 103 G CA -0.043 44.992 45.100 -0.108 0.000 0.907 103 G HN 0.526 nan 8.290 nan 0.000 0.509 104 G N -1.220 107.506 108.800 -0.124 0.000 2.728 104 G HA2 0.537 4.497 3.960 0.000 0.000 0.294 104 G HA3 0.537 4.497 3.960 0.000 0.000 0.294 104 G C 0.646 175.631 174.900 0.142 0.000 1.342 104 G CA 0.404 45.485 45.100 -0.033 0.000 0.866 104 G HN 2.897 nan 8.290 nan 0.000 0.534 105 G N -1.106 107.777 108.800 0.138 0.000 2.828 105 G HA2 0.187 4.147 3.960 0.000 0.000 0.463 105 G HA3 0.187 4.147 3.960 0.000 0.000 0.463 105 G C -0.000 174.893 174.900 -0.012 0.000 1.394 105 G CA 0.610 45.755 45.100 0.076 0.000 0.862 105 G HN 1.230 nan 8.290 nan 0.000 0.540 106 K N 1.403 121.626 120.400 -0.295 0.000 2.126 106 K HA 0.503 4.823 4.320 0.000 0.000 0.257 106 K C -1.669 174.324 176.600 -1.012 0.000 1.007 106 K CA -0.825 54.953 56.287 -0.849 0.000 0.928 106 K CB 0.877 33.001 32.500 -0.628 0.000 1.013 106 K HN 0.477 nan 8.250 nan 0.000 0.473 107 P HA 0.218 nan 4.420 nan 0.000 0.281 107 P C -0.595 176.312 177.300 -0.656 0.000 1.264 107 P CA -0.439 61.865 63.100 -1.326 0.000 0.824 107 P CB 1.542 32.092 31.700 -1.917 0.000 1.092 108 G N -1.337 107.225 108.800 -0.397 0.000 3.252 108 G HA2 0.583 4.543 3.960 0.000 0.000 0.181 108 G HA3 0.583 4.543 3.960 0.000 0.000 0.181 108 G C 0.254 175.050 174.900 -0.173 0.000 1.187 108 G CA -0.188 44.766 45.100 -0.244 0.000 0.886 108 G HN 0.740 nan 8.290 nan 0.000 0.615 109 G N -0.139 108.596 108.800 -0.108 0.000 2.546 109 G HA2 -0.275 3.685 3.960 0.000 0.000 0.346 109 G HA3 -0.275 3.685 3.960 0.000 0.000 0.346 109 G C 1.068 175.927 174.900 -0.069 0.000 1.334 109 G CA 0.787 45.844 45.100 -0.071 0.000 0.925 109 G HN 0.654 nan 8.290 nan 0.000 0.537 110 K N -0.802 119.573 120.400 -0.041 0.000 2.209 110 K HA -0.020 4.300 4.320 0.000 0.000 0.204 110 K C 2.495 179.084 176.600 -0.018 0.000 1.048 110 K CA 1.336 57.608 56.287 -0.025 0.000 0.940 110 K CB -0.423 32.069 32.500 -0.013 0.000 0.729 110 K HN 0.439 nan 8.250 nan 0.000 0.451 111 I N 1.385 121.936 120.570 -0.033 0.000 2.163 111 I HA -0.203 3.967 4.170 0.000 0.000 0.240 111 I C 2.010 178.044 176.117 -0.139 0.000 1.081 111 I CA 1.385 62.664 61.300 -0.036 0.000 1.353 111 I CB -0.590 37.417 38.000 0.010 0.000 1.054 111 I HN 0.101 nan 8.210 nan 0.000 0.407 112 A N 0.140 122.816 122.820 -0.241 0.000 1.978 112 A HA -0.237 4.083 4.320 0.000 0.000 0.220 112 A C 1.946 179.440 177.584 -0.151 0.000 1.170 112 A CA 2.163 54.020 52.037 -0.301 0.000 0.636 112 A CB -0.954 17.845 19.000 -0.336 0.000 0.810 112 A HN 0.585 nan 8.150 nan 0.000 0.448 113 D N -0.041 120.304 120.400 -0.091 0.000 2.084 113 D HA -0.103 4.538 4.640 0.000 0.000 0.196 113 D C 1.783 178.083 176.300 -0.000 0.000 0.985 113 D CA 1.148 55.120 54.000 -0.047 0.000 0.826 113 D CB -0.487 40.291 40.800 -0.037 0.000 0.978 113 D HN 0.355 nan 8.370 nan 0.000 0.456 114 L N 0.889 122.152 121.223 0.067 0.000 2.191 114 L HA -0.091 4.249 4.340 0.000 0.000 0.212 114 L C 2.477 179.542 176.870 0.325 0.000 1.103 114 L CA 0.727 55.696 54.840 0.214 0.000 0.769 114 L CB -0.268 42.011 42.059 0.367 0.000 0.908 114 L HN 0.030 nan 8.230 nan 0.000 0.438 115 I N -0.867 119.814 120.570 0.184 0.000 2.286 115 I HA -0.245 3.925 4.170 0.000 0.000 0.245 115 I C 2.071 178.362 176.117 0.290 0.000 1.104 115 I CA 0.778 62.217 61.300 0.233 0.000 1.397 115 I CB -0.322 37.566 38.000 -0.186 0.000 1.072 115 I HN 0.331 nan 8.210 nan 0.000 0.417 116 N N 1.143 119.907 118.700 0.107 0.000 2.120 116 N HA -0.222 4.518 4.740 0.000 0.000 0.188 116 N C 1.782 177.311 175.510 0.033 0.000 1.024 116 N CA 1.284 54.377 53.050 0.072 0.000 0.852 116 N CB -0.284 38.203 38.487 -0.000 0.000 1.003 116 N HN 0.339 nan 8.380 nan 0.000 0.424 117 K N -0.262 120.096 120.400 -0.070 0.000 2.026 117 K HA -0.072 4.248 4.320 0.000 0.000 0.208 117 K C 1.470 177.860 176.600 -0.350 0.000 1.048 117 K CA 1.179 57.298 56.287 -0.280 0.000 0.929 117 K CB -0.102 32.083 32.500 -0.524 0.000 0.713 117 K HN 0.026 nan 8.250 nan 0.000 0.439 118 F N -0.748 119.193 119.950 -0.016 0.000 2.473 118 F HA 0.101 4.628 4.527 0.000 0.000 0.294 118 F C 1.087 176.605 175.800 -0.471 0.000 1.103 118 F CA 0.465 58.305 58.000 -0.268 0.000 1.442 118 F CB 0.218 38.983 39.000 -0.391 0.000 1.097 118 F HN -0.059 nan 8.300 nan 0.000 0.547 119 F N -1.001 119.098 119.950 0.248 0.000 2.683 119 F HA 0.466 4.993 4.527 0.000 0.000 0.306 119 F C 1.774 177.652 175.800 0.129 0.000 1.102 119 F CA 0.108 58.236 58.000 0.214 0.000 1.244 119 F CB 0.082 39.270 39.000 0.313 0.000 1.029 119 F HN 0.055 nan 8.300 nan 0.000 0.545 120 G N 0.843 109.756 108.800 0.189 0.000 2.855 120 G HA2 -0.331 3.629 3.960 0.000 0.000 0.231 120 G HA3 -0.331 3.629 3.960 0.000 0.000 0.231 120 G C 0.454 175.426 174.900 0.120 0.000 1.242 120 G CA 0.628 45.796 45.100 0.114 0.000 0.789 120 G HN 0.838 nan 8.290 nan 0.000 0.517 121 S N -1.773 114.034 115.700 0.178 0.000 2.611 121 S HA 0.622 5.092 4.470 0.000 0.000 0.268 121 S C 0.277 174.998 174.600 0.201 0.000 1.156 121 S CA 0.386 58.673 58.200 0.145 0.000 0.817 121 S CB 0.932 64.187 63.200 0.091 0.000 1.122 121 S HN 1.272 nan 8.310 nan 0.000 0.466 122 F N 1.955 121.902 119.950 -0.005 0.000 2.171 122 F HA 0.094 4.621 4.527 0.000 0.000 0.300 122 F C 1.933 177.742 175.800 0.015 0.000 1.090 122 F CA 2.057 60.042 58.000 -0.026 0.000 1.293 122 F CB -0.798 38.122 39.000 -0.134 0.000 1.013 122 F HN 0.794 nan 8.300 nan 0.000 0.486 123 E N 0.299 120.407 120.200 -0.153 0.000 2.085 123 E HA -0.248 4.102 4.350 0.000 0.000 0.194 123 E C 2.059 178.537 176.600 -0.202 0.000 0.994 123 E CA 1.667 57.906 56.400 -0.268 0.000 0.801 123 E CB -0.319 29.313 29.700 -0.113 0.000 0.743 123 E HN 0.175 nan 8.360 nan 0.000 0.453 124 K N 0.437 120.818 120.400 -0.033 0.000 2.097 124 K HA -0.112 4.208 4.320 0.000 0.000 0.205 124 K C 1.756 178.393 176.600 0.063 0.000 1.050 124 K CA 0.950 57.264 56.287 0.046 0.000 0.938 124 K CB -0.495 32.096 32.500 0.152 0.000 0.718 124 K HN 0.186 nan 8.250 nan 0.000 0.442 125 F N 1.451 121.337 119.950 -0.106 0.000 2.102 125 F HA -0.095 4.432 4.527 0.000 0.000 0.298 125 F C 1.970 177.618 175.800 -0.253 0.000 1.105 125 F CA 1.937 59.768 58.000 -0.283 0.000 1.239 125 F CB -0.315 38.450 39.000 -0.392 0.000 0.991 125 F HN 0.044 nan 8.300 nan 0.000 0.474 126 K N 0.374 120.388 120.400 -0.643 0.000 2.147 126 K HA -0.238 4.082 4.320 0.000 0.000 0.205 126 K C 2.238 178.592 176.600 -0.409 0.000 1.049 126 K CA 1.646 57.398 56.287 -0.892 0.000 0.936 126 K CB -0.351 31.358 32.500 -1.318 0.000 0.722 126 K HN 0.534 nan 8.250 nan 0.000 0.446 127 E N 0.654 120.687 120.200 -0.278 0.000 2.047 127 E HA -0.228 4.122 4.350 0.000 0.000 0.191 127 E C 1.874 178.433 176.600 -0.067 0.000 0.987 127 E CA 1.158 57.480 56.400 -0.131 0.000 0.799 127 E CB 0.049 29.698 29.700 -0.085 0.000 0.752 127 E HN 0.375 nan 8.360 nan 0.000 0.449 128 E N -0.619 119.548 120.200 -0.055 0.000 2.106 128 E HA -0.176 4.174 4.350 0.000 0.000 0.192 128 E C 1.868 178.448 176.600 -0.035 0.000 0.984 128 E CA 0.751 57.152 56.400 0.001 0.000 0.806 128 E CB -0.137 29.639 29.700 0.127 0.000 0.750 128 E HN 0.255 nan 8.360 nan 0.000 0.458 129 F N 0.683 120.470 119.950 -0.272 0.000 2.128 129 F HA -0.125 4.402 4.527 0.000 0.000 0.295 129 F C 2.419 178.199 175.800 -0.032 0.000 1.100 129 F CA 1.493 59.379 58.000 -0.191 0.000 1.260 129 F CB -0.115 38.710 39.000 -0.291 0.000 1.009 129 F HN -0.038 nan 8.300 nan 0.000 0.476 130 S N -0.170 115.672 115.700 0.237 0.000 2.368 130 S HA -0.186 4.284 4.470 0.000 0.000 0.224 130 S C 1.875 176.463 174.600 -0.020 0.000 1.029 130 S CA 0.962 59.264 58.200 0.171 0.000 0.988 130 S CB -0.333 63.004 63.200 0.227 0.000 0.838 130 S HN 0.388 nan 8.310 nan 0.000 0.462 131 Q N 1.050 120.827 119.800 -0.039 0.000 2.119 131 Q HA 0.084 4.424 4.340 0.000 0.000 0.201 131 Q C 2.477 178.414 176.000 -0.106 0.000 0.972 131 Q CA 1.340 57.105 55.803 -0.063 0.000 0.847 131 Q CB -0.703 28.010 28.738 -0.042 0.000 0.903 131 Q HN 0.566 nan 8.270 nan 0.000 0.433 132 A N 0.883 123.614 122.820 -0.148 0.000 1.902 132 A HA -0.096 4.224 4.320 0.000 0.000 0.217 132 A C 2.301 179.738 177.584 -0.245 0.000 1.181 132 A CA 1.948 53.867 52.037 -0.197 0.000 0.623 132 A CB -0.657 18.187 19.000 -0.261 0.000 0.818 132 A HN 0.360 nan 8.150 nan 0.000 0.443 133 A N -0.054 122.576 122.820 -0.316 0.000 1.873 133 A HA -0.142 4.178 4.320 0.000 0.000 0.215 133 A C 2.088 179.543 177.584 -0.216 0.000 1.186 133 A CA 1.741 53.591 52.037 -0.313 0.000 0.616 133 A CB -0.447 18.326 19.000 -0.378 0.000 0.823 133 A HN 0.536 nan 8.150 nan 0.000 0.442 134 K N 0.014 120.313 120.400 -0.168 0.000 2.209 134 K HA -0.051 4.269 4.320 0.000 0.000 0.204 134 K C 0.594 177.124 176.600 -0.117 0.000 1.048 134 K CA 1.167 57.372 56.287 -0.136 0.000 0.940 134 K CB -0.133 32.308 32.500 -0.099 0.000 0.729 134 K HN 0.410 nan 8.250 nan 0.000 0.451 135 N N 0.930 119.561 118.700 -0.116 0.000 2.268 135 N HA 0.026 4.766 4.740 0.000 0.000 0.204 135 N C -0.468 174.976 175.510 -0.111 0.000 1.124 135 N CA 0.099 53.089 53.050 -0.099 0.000 0.838 135 N CB 0.634 39.072 38.487 -0.082 0.000 0.994 135 N HN -0.103 nan 8.380 nan 0.000 0.489 136 V N 1.675 121.508 119.914 -0.135 0.000 2.585 136 V HA -0.039 4.082 4.120 0.000 0.000 0.296 136 V C 0.841 176.851 176.094 -0.140 0.000 1.035 136 V CA -0.109 62.105 62.300 -0.145 0.000 1.084 136 V CB 0.838 32.557 31.823 -0.173 0.000 0.953 136 V HN 0.202 nan 8.190 nan 0.000 0.483 137 E N 4.251 124.371 120.200 -0.133 0.000 2.180 137 E HA 0.482 4.832 4.350 0.000 0.000 0.283 137 E C 0.732 177.229 176.600 -0.173 0.000 1.061 137 E CA 0.716 57.039 56.400 -0.129 0.000 0.861 137 E CB 0.338 29.974 29.700 -0.106 0.000 1.056 137 E HN 0.961 nan 8.360 nan 0.000 0.407 138 G N 2.383 111.073 108.800 -0.183 0.000 2.498 138 G HA2 -0.269 3.691 3.960 0.000 0.000 0.245 138 G HA3 -0.269 3.691 3.960 0.000 0.000 0.245 138 G C -0.173 174.510 174.900 -0.361 0.000 1.204 138 G CA -0.297 44.651 45.100 -0.254 0.000 0.933 138 G HN 1.072 nan 8.290 nan 0.000 0.574 139 V N -1.000 118.560 119.914 -0.590 0.000 2.716 139 V HA 1.004 5.124 4.120 0.000 0.000 0.304 139 V C 0.961 176.553 176.094 -0.836 0.000 1.053 139 V CA 0.886 62.627 62.300 -0.932 0.000 0.984 139 V CB 0.835 31.584 31.823 -1.789 0.000 1.021 139 V HN 2.822 nan 8.190 nan 0.000 0.467 140 G N 1.578 109.963 108.800 -0.691 0.000 2.399 140 G HA2 0.436 4.396 3.960 0.000 0.000 0.256 140 G HA3 0.436 4.396 3.960 0.000 0.000 0.256 140 G C -2.322 172.469 174.900 -0.181 0.000 1.236 140 G CA -0.475 44.496 45.100 -0.216 0.000 0.914 140 G HN 0.870 nan 8.290 nan 0.000 0.482 141 W N -0.517 120.713 121.300 -0.118 0.000 3.062 141 W HA 0.791 5.451 4.660 0.000 0.000 0.336 141 W C -0.080 176.285 176.519 -0.258 0.000 1.224 141 W CA -0.280 56.963 57.345 -0.170 0.000 1.159 141 W CB 2.135 31.514 29.460 -0.135 0.000 1.454 141 W HN 1.007 nan 8.180 nan 0.000 0.569 142 A N 2.458 125.225 122.820 -0.087 0.000 2.343 142 A HA 0.912 5.232 4.320 0.000 0.000 0.316 142 A C -1.057 176.396 177.584 -0.218 0.000 1.104 142 A CA -0.777 51.027 52.037 -0.388 0.000 0.768 142 A CB 0.514 18.980 19.000 -0.890 0.000 1.213 142 A HN 0.734 nan 8.150 nan 0.000 0.456 143 I N 0.208 120.732 120.570 -0.076 0.000 2.647 143 I HA 0.739 4.909 4.170 0.000 0.000 0.295 143 I C -1.341 174.991 176.117 0.359 0.000 1.078 143 I CA -1.145 60.275 61.300 0.201 0.000 1.048 143 I CB 1.982 40.050 38.000 0.114 0.000 1.239 143 I HN 0.482 nan 8.210 nan 0.000 0.421 144 L N 7.596 129.138 121.223 0.532 0.000 2.264 144 L HA 0.735 5.075 4.340 0.000 0.000 0.289 144 L C -0.388 176.679 176.870 0.329 0.000 1.044 144 L CA -0.214 54.932 54.840 0.509 0.000 0.807 144 L CB 1.315 43.717 42.059 0.572 0.000 1.192 144 L HN 0.640 nan 8.230 nan 0.000 0.425 145 V N 2.837 122.916 119.914 0.274 0.000 3.046 145 V HA 0.574 4.694 4.120 0.000 0.000 0.316 145 V C -1.282 174.940 176.094 0.214 0.000 1.104 145 V CA -0.934 61.491 62.300 0.208 0.000 1.006 145 V CB 1.606 33.514 31.823 0.141 0.000 1.058 145 V HN 0.712 nan 8.190 nan 0.000 0.440 146 Y N 1.331 121.676 120.300 0.075 0.000 2.342 146 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 146 Y C 0.160 176.071 175.900 0.018 0.000 0.965 146 Y CA -0.528 57.596 58.100 0.040 0.000 1.159 146 Y CB 1.354 39.844 38.460 0.049 0.000 1.157 146 Y HN 0.899 nan 8.280 nan 0.000 0.486 147 E N 8.574 128.526 120.200 -0.414 0.000 2.089 147 E HA 0.222 4.572 4.350 0.000 0.000 0.284 147 E C -2.225 174.166 176.600 -0.349 0.000 1.023 147 E CA -2.272 53.968 56.400 -0.267 0.000 0.819 147 E CB 1.623 31.187 29.700 -0.227 0.000 1.076 147 E HN 0.529 nan 8.360 nan 0.000 0.396 148 P HA -0.127 nan 4.420 nan 0.000 0.220 148 P C 1.342 178.637 177.300 -0.010 0.000 1.148 148 P CA 0.353 63.465 63.100 0.020 0.000 0.803 148 P CB 0.308 32.064 31.700 0.093 0.000 0.782 149 L N 0.122 121.321 121.223 -0.040 0.000 1.961 149 L HA -0.101 4.239 4.340 0.000 0.000 0.210 149 L C 1.630 178.480 176.870 -0.032 0.000 1.072 149 L CA 2.119 56.944 54.840 -0.025 0.000 0.749 149 L CB -1.068 40.975 42.059 -0.026 0.000 0.889 149 L HN -0.148 nan 8.230 nan 0.000 0.432 150 E N 0.091 120.249 120.200 -0.070 0.000 2.465 150 E HA 0.076 4.426 4.350 0.000 0.000 0.195 150 E C -0.464 176.086 176.600 -0.083 0.000 1.028 150 E CA -0.033 56.334 56.400 -0.055 0.000 0.899 150 E CB 0.065 29.734 29.700 -0.052 0.000 1.032 150 E HN 0.477 nan 8.360 nan 0.000 0.468 151 E N 1.502 121.604 120.200 -0.164 0.000 2.369 151 E HA -0.245 4.105 4.350 0.000 0.000 0.165 151 E C -0.130 176.252 176.600 -0.364 0.000 1.622 151 E CA 0.497 56.737 56.400 -0.267 0.000 0.660 151 E CB -1.276 28.481 29.700 0.095 0.000 1.085 151 E HN 0.384 nan 8.360 nan 0.000 0.346 152 Q N 0.037 119.391 119.800 -0.743 0.000 2.462 152 Q HA 0.657 4.997 4.340 0.000 0.000 0.285 152 Q C -0.854 174.588 176.000 -0.929 0.000 1.035 152 Q CA -1.115 54.112 55.803 -0.960 0.000 0.799 152 Q CB 1.341 29.575 28.738 -0.841 0.000 1.452 152 Q HN 0.198 nan 8.270 nan 0.000 0.404 153 L N 1.767 122.394 121.223 -0.993 0.000 2.371 153 L HA 0.530 4.870 4.340 0.000 0.000 0.272 153 L C -0.489 176.296 176.870 -0.142 0.000 1.124 153 L CA -0.457 54.240 54.840 -0.239 0.000 0.816 153 L CB 0.628 42.812 42.059 0.210 0.000 1.129 153 L HN 0.525 nan 8.230 nan 0.000 0.448 154 L N 3.746 125.038 121.223 0.114 0.000 2.434 154 L HA 0.544 4.884 4.340 0.000 0.000 0.260 154 L C -0.817 176.241 176.870 0.314 0.000 0.983 154 L CA -0.539 54.403 54.840 0.171 0.000 0.820 154 L CB 2.859 44.933 42.059 0.025 0.000 1.361 154 L HN 0.473 nan 8.230 nan 0.000 0.410 155 I N 2.999 123.773 120.570 0.341 0.000 2.412 155 I HA 0.535 4.705 4.170 0.000 0.000 0.296 155 I C -0.778 175.412 176.117 0.121 0.000 0.987 155 I CA -0.508 60.962 61.300 0.283 0.000 1.180 155 I CB 1.804 39.982 38.000 0.296 0.000 1.340 155 I HN 0.334 nan 8.210 nan 0.000 0.455 156 L N 5.389 126.641 121.223 0.048 0.000 2.393 156 L HA 0.455 4.795 4.340 0.000 0.000 0.260 156 L C -0.757 176.064 176.870 -0.082 0.000 1.002 156 L CA -0.779 54.053 54.840 -0.015 0.000 0.818 156 L CB 2.272 44.325 42.059 -0.010 0.000 1.369 156 L HN 0.494 nan 8.230 nan 0.000 0.412 157 Q N 2.428 122.171 119.800 -0.095 0.000 2.278 157 Q HA 0.530 4.870 4.340 0.000 0.000 0.257 157 Q C -1.090 174.837 176.000 -0.122 0.000 0.928 157 Q CA -0.609 55.124 55.803 -0.117 0.000 0.932 157 Q CB 2.196 30.869 28.738 -0.109 0.000 1.221 157 Q HN 0.298 nan 8.270 nan 0.000 0.434 158 I N 2.484 122.990 120.570 -0.107 0.000 2.441 158 I HA 0.321 4.491 4.170 0.000 0.000 0.295 158 I C 0.077 176.172 176.117 -0.036 0.000 0.994 158 I CA -0.470 60.748 61.300 -0.137 0.000 1.144 158 I CB 1.732 39.600 38.000 -0.221 0.000 1.314 158 I HN 0.576 nan 8.210 nan 0.000 0.445 159 E N 5.374 125.541 120.200 -0.056 0.000 2.204 159 E HA 0.411 4.761 4.350 0.000 0.000 0.276 159 E C -0.174 176.428 176.600 0.003 0.000 0.974 159 E CA -0.645 55.712 56.400 -0.071 0.000 0.815 159 E CB 1.900 31.542 29.700 -0.097 0.000 1.119 159 E HN 0.389 nan 8.360 nan 0.000 0.393 160 K N 0.342 120.697 120.400 -0.075 0.000 1.867 160 K HA -0.336 3.984 4.320 0.000 0.000 0.140 160 K C 0.711 177.511 176.600 0.334 0.000 1.408 160 K CA 1.907 58.256 56.287 0.105 0.000 0.461 160 K CB -0.707 31.933 32.500 0.234 0.000 0.594 160 K HN 0.747 nan 8.250 nan 0.000 0.888 161 H N 0.183 119.501 119.070 0.413 0.000 3.046 161 H HA 0.118 4.674 4.556 0.000 0.000 0.262 161 H C 0.861 176.246 175.328 0.095 0.000 1.044 161 H CA 0.369 56.517 56.048 0.166 0.000 1.209 161 H CB 0.229 29.822 29.762 -0.281 0.000 1.507 161 H HN 0.472 nan 8.280 nan 0.000 0.507 162 N N 0.748 119.584 118.700 0.226 0.000 2.238 162 N HA 0.092 4.832 4.740 0.000 0.000 0.235 162 N C -0.337 175.268 175.510 0.159 0.000 1.209 162 N CA -0.025 53.165 53.050 0.233 0.000 0.879 162 N CB 0.527 39.129 38.487 0.192 0.000 1.136 162 N HN 0.196 nan 8.380 nan 0.000 0.517 166 A N 1.295 124.195 122.820 0.132 0.000 2.252 166 A HA 0.667 4.987 4.320 0.000 0.000 0.309 166 A C 0.414 178.031 177.584 0.053 0.000 1.285 166 A CA 0.067 52.143 52.037 0.065 0.000 0.900 166 A CB 0.234 19.259 19.000 0.041 0.000 1.157 166 A HN 0.752 nan 8.150 nan 0.000 0.536 167 A N 3.303 126.145 122.820 0.037 0.000 2.567 167 A HA 0.371 4.691 4.320 0.000 0.000 0.240 167 A C 0.848 178.442 177.584 0.018 0.000 1.053 167 A CA 0.939 52.990 52.037 0.023 0.000 0.755 167 A CB -0.268 18.743 19.000 0.019 0.000 0.978 167 A HN 1.101 nan 8.150 nan 0.000 0.507 168 D N -0.900 119.507 120.400 0.012 0.000 2.304 168 D HA -0.225 4.415 4.640 0.000 0.000 0.162 168 D C 0.681 177.000 176.300 0.031 0.000 1.458 168 D CA 2.153 56.164 54.000 0.019 0.000 1.334 168 D CB -1.986 38.828 40.800 0.023 0.000 1.250 168 D HN 1.390 nan 8.370 nan 0.000 0.458 169 A N 0.792 123.632 122.820 0.034 0.000 2.520 169 A HA 0.255 4.575 4.320 0.000 0.000 0.235 169 A C 0.570 178.194 177.584 0.067 0.000 1.065 169 A CA 0.537 52.606 52.037 0.055 0.000 0.764 169 A CB 0.371 19.399 19.000 0.047 0.000 1.002 169 A HN 0.060 nan 8.150 nan 0.000 0.502 170 Q N 1.026 120.894 119.800 0.113 0.000 2.307 170 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 170 Q C -0.577 175.492 176.000 0.114 0.000 0.961 170 Q CA -0.528 55.334 55.803 0.097 0.000 0.882 170 Q CB 1.565 30.369 28.738 0.109 0.000 1.264 170 Q HN 0.474 nan 8.270 nan 0.000 0.446 171 V N 4.735 124.691 119.914 0.069 0.000 2.572 171 V HA 0.053 4.173 4.120 0.000 0.000 0.291 171 V C 1.421 177.577 176.094 0.102 0.000 1.039 171 V CA 0.342 62.694 62.300 0.086 0.000 1.055 171 V CB 0.310 32.144 31.823 0.019 0.000 0.969 171 V HN 0.720 nan 8.190 nan 0.000 0.482 172 L N 4.293 125.609 121.223 0.155 0.000 2.467 172 L HA 0.392 4.732 4.340 0.000 0.000 0.213 172 L C 0.079 177.035 176.870 0.144 0.000 1.053 172 L CA 0.498 55.428 54.840 0.150 0.000 0.847 172 L CB 0.295 42.472 42.059 0.197 0.000 1.075 172 L HN 0.448 nan 8.230 nan 0.000 0.479 173 L N 0.222 121.564 121.223 0.199 0.000 2.455 173 L HA 0.803 5.143 4.340 0.000 0.000 0.264 173 L C -1.211 175.857 176.870 0.329 0.000 0.968 173 L CA -0.493 54.468 54.840 0.203 0.000 0.827 173 L CB 1.822 43.959 42.059 0.131 0.000 1.317 173 L HN -0.050 nan 8.230 nan 0.000 0.407 174 A N 4.291 127.328 122.820 0.362 0.000 2.393 174 A HA 0.824 5.144 4.320 0.000 0.000 0.306 174 A C -2.042 175.841 177.584 0.499 0.000 1.050 174 A CA -0.472 51.812 52.037 0.412 0.000 0.724 174 A CB 1.585 20.717 19.000 0.221 0.000 1.248 174 A HN 0.779 nan 8.150 nan 0.000 0.424 175 L N 1.921 123.306 121.223 0.271 0.000 2.372 175 L HA 0.524 4.864 4.340 0.000 0.000 0.274 175 L C -1.035 175.622 176.870 -0.355 0.000 0.988 175 L CA -0.305 54.377 54.840 -0.262 0.000 0.833 175 L CB 1.698 43.233 42.059 -0.873 0.000 1.236 175 L HN 0.691 nan 8.230 nan 0.000 0.410 176 D N 3.568 123.428 120.400 -0.900 0.000 2.312 176 D HA 0.239 4.879 4.640 0.000 0.000 0.252 176 D C 0.443 176.427 176.300 -0.527 0.000 1.150 176 D CA 0.063 53.181 54.000 -1.469 0.000 0.870 176 D CB 1.544 41.163 40.800 -1.969 0.000 1.153 176 D HN 0.454 nan 8.370 nan 0.000 0.457 177 V N 1.574 121.235 119.914 -0.423 0.000 3.006 177 V HA 0.370 4.490 4.120 0.000 0.000 0.357 177 V C 0.094 176.164 176.094 -0.039 0.000 1.377 177 V CA -1.040 61.219 62.300 -0.067 0.000 1.198 177 V CB -1.046 30.706 31.823 -0.119 0.000 1.216 177 V HN 0.270 nan 8.190 nan 0.000 0.520 178 W N 1.472 122.489 121.300 -0.470 0.000 2.158 178 W HA 0.358 5.018 4.660 0.000 0.000 0.339 178 W C 1.588 177.719 176.519 -0.646 0.000 1.294 178 W CA 0.123 57.110 57.345 -0.597 0.000 1.231 178 W CB 0.541 29.420 29.460 -0.968 0.000 1.143 178 W HN 0.264 nan 8.180 nan 0.000 0.571 179 E N 0.249 120.159 120.200 -0.484 0.000 2.204 179 E HA -0.257 4.093 4.350 0.000 0.000 0.195 179 E C 1.798 177.990 176.600 -0.681 0.000 0.990 179 E CA 1.477 57.405 56.400 -0.786 0.000 0.821 179 E CB -0.250 29.167 29.700 -0.471 0.000 0.750 179 E HN 0.661 nan 8.360 nan 0.000 0.477 180 H N -1.002 117.829 119.070 -0.399 0.000 2.561 180 H HA 0.227 4.783 4.556 0.000 0.000 0.278 180 H C 1.689 176.695 175.328 -0.537 0.000 1.014 180 H CA 0.447 56.231 56.048 -0.440 0.000 1.211 180 H CB 0.108 29.465 29.762 -0.674 0.000 1.365 180 H HN 0.101 nan 8.280 nan 0.000 0.594 181 A N 0.890 123.508 122.820 -0.337 0.000 2.123 181 A HA -0.007 4.313 4.320 0.000 0.000 0.214 181 A C 1.333 178.742 177.584 -0.293 0.000 1.152 181 A CA 0.685 52.551 52.037 -0.285 0.000 0.728 181 A CB -0.395 18.499 19.000 -0.177 0.000 0.814 181 A HN 0.749 nan 8.150 nan 0.000 0.464 182 Y N -7.492 112.594 120.300 -0.357 0.000 2.617 182 Y HA 0.314 4.864 4.550 0.000 0.000 0.280 182 Y C 1.411 177.320 175.900 0.014 0.000 1.005 182 Y CA -0.600 57.313 58.100 -0.311 0.000 1.194 182 Y CB -0.338 37.593 38.460 -0.881 0.000 1.405 182 Y HN -0.014 nan 8.280 nan 0.000 0.580 183 Y N 1.939 121.971 120.300 -0.448 0.000 2.165 183 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 183 Y C 2.058 177.959 175.900 0.001 0.000 1.155 183 Y CA 2.483 60.480 58.100 -0.172 0.000 1.164 183 Y CB -0.156 38.141 38.460 -0.272 0.000 0.978 183 Y HN 0.223 nan 8.280 nan 0.000 0.513 184 L N -0.354 120.953 121.223 0.140 0.000 2.187 184 L HA -0.256 4.084 4.340 0.000 0.000 0.213 184 L C 2.419 179.312 176.870 0.039 0.000 1.100 184 L CA 1.731 56.634 54.840 0.104 0.000 0.765 184 L CB -0.384 41.734 42.059 0.098 0.000 0.904 184 L HN 0.362 nan 8.230 nan 0.000 0.437 185 Q N -1.086 118.743 119.800 0.048 0.000 2.389 185 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 185 Q C 1.691 177.583 176.000 -0.181 0.000 0.956 185 Q CA 0.592 56.356 55.803 -0.066 0.000 0.871 185 Q CB 0.119 28.833 28.738 -0.040 0.000 0.990 185 Q HN 0.415 nan 8.270 nan 0.000 0.554 186 Y N 1.011 121.334 120.300 0.038 0.000 2.466 186 Y HA 0.121 4.671 4.550 0.000 0.000 0.272 186 Y C 0.513 176.344 175.900 -0.116 0.000 1.169 186 Y CA -0.161 57.955 58.100 0.026 0.000 1.285 186 Y CB 0.502 39.036 38.460 0.124 0.000 1.078 186 Y HN 0.008 nan 8.280 nan 0.000 0.523 187 K N 0.036 120.290 120.400 -0.244 0.000 1.844 187 K HA -0.331 3.989 4.320 0.000 0.000 0.160 187 K C 0.922 177.023 176.600 -0.831 0.000 1.448 187 K CA 1.640 57.386 56.287 -0.902 0.000 0.446 187 K CB -1.711 30.525 32.500 -0.440 0.000 0.635 187 K HN 0.489 nan 8.250 nan 0.000 0.848 188 N N 2.298 120.754 118.700 -0.407 0.000 2.515 188 N HA -0.109 4.631 4.740 0.000 0.000 0.185 188 N C 0.096 175.653 175.510 0.080 0.000 1.109 188 N CA 0.798 53.867 53.050 0.031 0.000 0.903 188 N CB -0.148 38.396 38.487 0.096 0.000 0.969 188 N HN 0.374 nan 8.380 nan 0.000 0.450 189 D N 1.748 122.174 120.400 0.043 0.000 2.608 189 D HA 0.052 4.692 4.640 0.000 0.000 0.224 189 D C 1.187 177.433 176.300 -0.090 0.000 1.123 189 D CA -0.230 53.789 54.000 0.031 0.000 1.030 189 D CB 0.055 40.913 40.800 0.096 0.000 1.093 189 D HN 0.198 nan 8.370 nan 0.000 0.497 190 R N 1.351 121.701 120.500 -0.251 0.000 2.096 190 R HA -0.105 4.235 4.340 0.000 0.000 0.235 190 R C 1.894 177.978 176.300 -0.359 0.000 1.127 190 R CA 1.433 57.134 56.100 -0.664 0.000 0.968 190 R CB -0.198 29.777 30.300 -0.541 0.000 0.861 190 R HN 0.400 nan 8.270 nan 0.000 0.440 191 G N -0.328 108.361 108.800 -0.184 0.000 2.440 191 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 191 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 191 G C 1.403 176.252 174.900 -0.084 0.000 1.154 191 G CA 0.986 46.019 45.100 -0.111 0.000 0.767 191 G HN 0.348 nan 8.290 nan 0.000 0.552 192 S N -0.429 115.241 115.700 -0.050 0.000 2.406 192 S HA -0.072 4.398 4.470 0.000 0.000 0.228 192 S C 1.912 176.400 174.600 -0.187 0.000 1.020 192 S CA 0.991 59.206 58.200 0.026 0.000 0.965 192 S CB -0.349 62.988 63.200 0.230 0.000 0.798 192 S HN 0.564 nan 8.310 nan 0.000 0.488 193 Y N 2.716 122.575 120.300 -0.736 0.000 2.145 193 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 193 Y C 2.103 177.774 175.900 -0.382 0.000 1.145 193 Y CA 0.983 58.438 58.100 -1.075 0.000 1.148 193 Y CB -0.857 36.997 38.460 -1.010 0.000 0.981 193 Y HN 0.017 nan 8.280 nan 0.000 0.507 194 V N 1.029 120.637 119.914 -0.510 0.000 2.255 194 V HA -0.313 3.807 4.120 0.000 0.000 0.247 194 V C 2.139 178.214 176.094 -0.031 0.000 1.051 194 V CA 2.358 64.413 62.300 -0.408 0.000 1.018 194 V CB -0.739 30.950 31.823 -0.223 0.000 0.641 194 V HN 0.381 nan 8.190 nan 0.000 0.445 195 D N -0.114 120.330 120.400 0.072 0.000 2.117 195 D HA -0.147 4.494 4.640 0.000 0.000 0.197 195 D C 2.004 178.470 176.300 0.276 0.000 0.987 195 D CA 1.310 55.460 54.000 0.250 0.000 0.829 195 D CB -0.450 40.441 40.800 0.153 0.000 0.961 195 D HN 0.367 nan 8.370 nan 0.000 0.460 196 N N -0.731 118.076 118.700 0.178 0.000 2.494 196 N HA -0.077 4.663 4.740 0.000 0.000 0.182 196 N C 1.241 176.842 175.510 0.152 0.000 1.076 196 N CA 0.241 53.445 53.050 0.258 0.000 0.908 196 N CB -0.093 38.654 38.487 0.434 0.000 0.967 196 N HN 0.265 nan 8.380 nan 0.000 0.449 197 W N -0.440 120.742 121.300 -0.196 0.000 2.436 197 W HA -0.018 4.642 4.660 0.000 0.000 0.284 197 W C 0.846 177.149 176.519 -0.360 0.000 1.225 197 W CA 0.654 57.788 57.345 -0.352 0.000 1.271 197 W CB -0.514 28.562 29.460 -0.639 0.000 1.114 197 W HN 0.094 nan 8.180 nan 0.000 0.559 198 W N 0.887 122.090 121.300 -0.161 0.000 2.424 198 W HA -0.155 4.505 4.660 0.000 0.000 0.264 198 W C 1.784 178.055 176.519 -0.413 0.000 1.229 198 W CA 1.491 58.637 57.345 -0.331 0.000 1.208 198 W CB -1.004 28.458 29.460 0.002 0.000 1.127 198 W HN -0.061 nan 8.180 nan 0.000 0.588 199 N N -0.368 118.129 118.700 -0.338 0.000 2.396 199 N HA -0.108 4.633 4.740 0.000 0.000 0.180 199 N C 1.432 176.597 175.510 -0.576 0.000 1.028 199 N CA 1.536 54.253 53.050 -0.555 0.000 0.893 199 N CB -0.132 37.572 38.487 -1.304 0.000 0.967 199 N HN 0.094 nan 8.380 nan 0.000 0.440 200 V N -2.978 116.554 119.914 -0.637 0.000 3.483 200 V HA 0.301 4.421 4.120 0.000 0.000 0.301 200 V C 0.426 176.149 176.094 -0.618 0.000 1.389 200 V CA -0.401 61.594 62.300 -0.509 0.000 1.101 200 V CB -0.365 31.240 31.823 -0.363 0.000 0.971 200 V HN -0.187 nan 8.190 nan 0.000 0.434 201 V N 2.959 122.372 119.914 -0.835 0.000 2.529 201 V HA 0.027 4.147 4.120 0.000 0.000 0.292 201 V C 0.903 176.608 176.094 -0.648 0.000 1.028 201 V CA 0.532 62.241 62.300 -0.985 0.000 1.074 201 V CB 0.361 31.371 31.823 -1.355 0.000 0.958 201 V HN 0.756 nan 8.190 nan 0.000 0.481 202 N N 4.106 122.518 118.700 -0.481 0.000 3.034 202 N HA 0.086 4.826 4.740 0.000 0.000 0.265 202 N C 0.694 176.091 175.510 -0.187 0.000 1.166 202 N CA -0.446 52.467 53.050 -0.229 0.000 1.081 202 N CB 0.153 38.573 38.487 -0.111 0.000 1.378 202 N HN 0.781 nan 8.380 nan 0.000 0.520 203 W N 1.242 122.487 121.300 -0.090 0.000 2.424 203 W HA -0.130 4.530 4.660 0.000 0.000 0.264 203 W C 1.410 177.894 176.519 -0.059 0.000 1.229 203 W CA -0.003 57.294 57.345 -0.079 0.000 1.208 203 W CB 0.266 29.658 29.460 -0.113 0.000 1.127 203 W HN 0.512 nan 8.180 nan 0.000 0.588 204 D N -0.556 119.929 120.400 0.142 0.000 2.234 204 D HA -0.149 4.491 4.640 0.000 0.000 0.205 204 D C 1.305 177.641 176.300 0.059 0.000 0.962 204 D CA 1.436 55.487 54.000 0.084 0.000 0.855 204 D CB -0.305 40.525 40.800 0.050 0.000 0.951 204 D HN 0.274 nan 8.370 nan 0.000 0.500 205 D N 0.116 120.538 120.400 0.037 0.000 2.162 205 D HA -0.089 4.551 4.640 0.000 0.000 0.203 205 D C 2.125 178.448 176.300 0.040 0.000 0.967 205 D CA 0.400 54.414 54.000 0.023 0.000 0.840 205 D CB 0.339 41.138 40.800 -0.002 0.000 0.972 205 D HN -0.134 nan 8.370 nan 0.000 0.482 206 V N 0.494 120.442 119.914 0.056 0.000 2.343 206 V HA -0.194 3.926 4.120 0.000 0.000 0.247 206 V C 2.345 178.513 176.094 0.123 0.000 1.051 206 V CA 1.853 64.217 62.300 0.107 0.000 1.036 206 V CB -0.645 31.296 31.823 0.197 0.000 0.654 206 V HN 0.222 nan 8.190 nan 0.000 0.451 207 E N 0.940 121.217 120.200 0.129 0.000 2.038 207 E HA -0.254 4.096 4.350 0.000 0.000 0.195 207 E C 2.273 178.897 176.600 0.039 0.000 1.000 207 E CA 1.727 58.174 56.400 0.078 0.000 0.803 207 E CB -0.307 29.430 29.700 0.061 0.000 0.750 207 E HN 0.450 nan 8.360 nan 0.000 0.448 208 R N -0.298 120.222 120.500 0.034 0.000 2.127 208 R HA -0.029 4.311 4.340 0.000 0.000 0.238 208 R C 2.545 178.852 176.300 0.011 0.000 1.134 208 R CA 1.735 57.845 56.100 0.017 0.000 0.975 208 R CB -0.149 30.161 30.300 0.017 0.000 0.865 208 R HN 0.143 nan 8.270 nan 0.000 0.447 209 R N -0.435 120.079 120.500 0.023 0.000 2.073 209 R HA -0.061 4.279 4.340 0.000 0.000 0.229 209 R C 2.075 178.374 176.300 -0.003 0.000 1.120 209 R CA 0.930 57.042 56.100 0.020 0.000 0.967 209 R CB -0.376 29.950 30.300 0.042 0.000 0.862 209 R HN 0.115 nan 8.270 nan 0.000 0.436 210 L N 1.250 122.474 121.223 0.002 0.000 2.056 210 L HA -0.146 4.194 4.340 0.000 0.000 0.207 210 L C 2.094 178.891 176.870 -0.121 0.000 1.078 210 L CA 1.752 56.557 54.840 -0.058 0.000 0.749 210 L CB -0.396 41.663 42.059 -0.001 0.000 0.901 210 L HN 0.065 nan 8.230 nan 0.000 0.433 211 Q N 0.314 120.075 119.800 -0.064 0.000 2.077 211 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 211 Q C 2.201 178.152 176.000 -0.081 0.000 0.989 211 Q CA 2.016 57.780 55.803 -0.065 0.000 0.853 211 Q CB -0.380 28.339 28.738 -0.032 0.000 0.907 211 Q HN 0.605 nan 8.270 nan 0.000 0.418 212 K N 0.226 120.587 120.400 -0.064 0.000 2.057 212 K HA -0.033 4.287 4.320 0.000 0.000 0.206 212 K C 2.161 178.708 176.600 -0.089 0.000 1.050 212 K CA 1.074 57.329 56.287 -0.054 0.000 0.935 212 K CB -0.211 32.273 32.500 -0.027 0.000 0.715 212 K HN 0.140 nan 8.250 nan 0.000 0.439 213 A N 2.002 124.736 122.820 -0.144 0.000 1.883 213 A HA -0.154 4.166 4.320 0.000 0.000 0.217 213 A C 2.182 179.521 177.584 -0.408 0.000 1.186 213 A CA 1.332 53.226 52.037 -0.238 0.000 0.624 213 A CB -0.836 17.965 19.000 -0.332 0.000 0.822 213 A HN 0.176 nan 8.150 nan 0.000 0.444 214 L N -0.691 120.243 121.223 -0.482 0.000 2.189 214 L HA -0.190 4.150 4.340 0.000 0.000 0.214 214 L C 1.758 178.557 176.870 -0.119 0.000 1.097 214 L CA 1.563 56.190 54.840 -0.355 0.000 0.764 214 L CB -0.500 41.431 42.059 -0.213 0.000 0.900 214 L HN 0.496 nan 8.230 nan 0.000 0.436 215 N N 0.050 118.700 118.700 -0.084 0.000 2.320 215 N HA 0.123 4.863 4.740 0.000 0.000 0.237 215 N C 0.851 176.361 175.510 0.001 0.000 1.129 215 N CA 0.600 53.636 53.050 -0.024 0.000 0.854 215 N CB 0.270 38.745 38.487 -0.021 0.000 1.083 215 N HN 0.221 nan 8.380 nan 0.000 0.504 216 G N 0.264 109.074 108.800 0.017 0.000 2.198 216 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 216 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 216 G C -0.168 174.752 174.900 0.033 0.000 1.025 216 G CA 0.311 45.441 45.100 0.049 0.000 0.769 216 G HN 0.514 nan 8.290 nan 0.000 0.507 217 Q N -1.184 118.624 119.800 0.012 0.000 2.241 217 Q HA 0.686 5.026 4.340 0.000 0.000 0.262 217 Q C 0.568 176.578 176.000 0.017 0.000 1.014 217 Q CA -1.013 54.796 55.803 0.010 0.000 0.885 217 Q CB 1.616 30.352 28.738 -0.003 0.000 1.311 217 Q HN 0.378 nan 8.270 nan 0.000 0.461 218 I N 1.225 121.805 120.570 0.017 0.000 2.441 218 I HA 0.132 4.302 4.170 0.000 0.000 0.287 218 I C 0.174 176.297 176.117 0.011 0.000 1.049 218 I CA -0.102 61.209 61.300 0.018 0.000 1.381 218 I CB 1.062 39.071 38.000 0.015 0.000 1.409 218 I HN 0.651 nan 8.210 nan 0.000 0.523 219 A N 7.601 130.429 122.820 0.013 0.000 3.260 219 A HA 0.403 4.723 4.320 0.000 0.000 0.268 219 A C 0.778 178.366 177.584 0.007 0.000 1.491 219 A CA -0.182 51.861 52.037 0.009 0.000 1.181 219 A CB -0.237 18.773 19.000 0.017 0.000 1.137 219 A HN 0.829 nan 8.150 nan 0.000 0.642 220 L N -1.085 120.141 121.223 0.005 0.000 2.630 220 L HA 0.226 4.566 4.340 0.000 0.000 0.180 220 L C 0.334 177.210 176.870 0.010 0.000 1.221 220 L CA 0.048 54.889 54.840 0.002 0.000 0.853 220 L CB -0.101 41.957 42.059 -0.001 0.000 1.172 220 L HN 0.211 nan 8.230 nan 0.000 0.508 221 K N 2.310 122.718 120.400 0.012 0.000 2.250 221 K HA 0.253 4.573 4.320 0.000 0.000 0.277 221 K C -0.748 175.859 176.600 0.012 0.000 1.091 221 K CA 0.398 56.694 56.287 0.015 0.000 1.046 221 K CB -0.667 31.842 32.500 0.014 0.000 0.982 221 K HN 0.076 nan 8.250 nan 0.000 0.429 222 L N 0.000 121.231 121.223 0.014 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.847 54.840 0.012 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