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 1ozr_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.291 177.300 -0.016 0.000 1.155 10 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 10 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 11 Q N -0.033 119.759 119.800 -0.015 0.000 2.123 11 Q HA 0.078 4.421 4.340 0.005 0.000 0.196 11 Q C -0.114 175.874 176.000 -0.020 0.000 0.958 11 Q CA 1.432 57.226 55.803 -0.016 0.000 0.841 11 Q CB -0.122 28.609 28.738 -0.013 0.000 0.915 11 Q HN 0.346 nan 8.270 nan 0.000 0.455 12 D N 0.542 120.929 120.400 -0.020 0.000 2.389 12 D HA -0.036 4.607 4.640 0.005 0.000 0.247 12 D C 1.063 177.342 176.300 -0.035 0.000 1.128 12 D CA -0.069 53.915 54.000 -0.026 0.000 0.884 12 D CB 1.378 42.165 40.800 -0.021 0.000 1.194 12 D HN 0.138 nan 8.370 nan 0.000 0.441 13 L N 3.780 124.976 121.223 -0.045 0.000 2.042 13 L HA -0.269 4.074 4.340 0.005 0.000 0.210 13 L C 2.355 179.169 176.870 -0.093 0.000 1.076 13 L CA 1.996 56.797 54.840 -0.066 0.000 0.749 13 L CB -0.841 41.178 42.059 -0.068 0.000 0.893 13 L HN 0.498 nan 8.230 nan 0.000 0.432 14 S N -1.480 114.178 115.700 -0.071 0.000 2.370 14 S HA -0.198 4.275 4.470 0.005 0.000 0.226 14 S C 1.838 176.415 174.600 -0.038 0.000 1.033 14 S CA 1.238 59.403 58.200 -0.058 0.000 1.011 14 S CB -0.680 62.528 63.200 0.012 0.000 0.852 14 S HN 0.544 nan 8.310 nan 0.000 0.457 15 E N 1.881 122.068 120.200 -0.022 0.000 2.107 15 E HA 0.084 4.437 4.350 0.005 0.000 0.191 15 E C 2.486 179.073 176.600 -0.022 0.000 0.982 15 E CA 1.090 57.484 56.400 -0.009 0.000 0.809 15 E CB -0.743 28.953 29.700 -0.007 0.000 0.756 15 E HN 0.657 nan 8.360 nan 0.000 0.459 16 A N 1.364 124.160 122.820 -0.040 0.000 1.877 16 A HA -0.150 4.173 4.320 0.005 0.000 0.216 16 A C 2.397 179.950 177.584 -0.051 0.000 1.186 16 A CA 1.100 53.113 52.037 -0.041 0.000 0.620 16 A CB -0.760 18.213 19.000 -0.045 0.000 0.822 16 A HN 0.164 nan 8.150 nan 0.000 0.443 17 L N -0.633 120.528 121.223 -0.104 0.000 1.970 17 L HA -0.241 4.102 4.340 0.005 0.000 0.212 17 L C 2.683 179.551 176.870 -0.002 0.000 1.071 17 L CA 2.141 56.895 54.840 -0.143 0.000 0.751 17 L CB -0.493 41.263 42.059 -0.505 0.000 0.889 17 L HN 0.457 nan 8.230 nan 0.000 0.432 18 K N 0.057 120.484 120.400 0.045 0.000 2.063 18 K HA -0.282 4.041 4.320 0.005 0.000 0.208 18 K C 2.064 178.687 176.600 0.039 0.000 1.048 18 K CA 1.949 58.309 56.287 0.122 0.000 0.928 18 K CB 0.041 32.609 32.500 0.112 0.000 0.713 18 K HN 0.146 nan 8.250 nan 0.000 0.442 19 E N 0.360 120.565 120.200 0.009 0.000 2.028 19 E HA -0.109 4.244 4.350 0.005 0.000 0.191 19 E C 1.629 178.217 176.600 -0.020 0.000 0.988 19 E CA 1.659 58.054 56.400 -0.009 0.000 0.799 19 E CB -0.301 29.392 29.700 -0.012 0.000 0.755 19 E HN 0.357 nan 8.360 nan 0.000 0.447 20 A N -0.351 122.458 122.820 -0.017 0.000 2.067 20 A HA -0.095 4.228 4.320 0.005 0.000 0.219 20 A C 2.154 179.712 177.584 -0.043 0.000 1.158 20 A CA 1.946 53.969 52.037 -0.023 0.000 0.661 20 A CB -0.794 18.198 19.000 -0.014 0.000 0.801 20 A HN 0.445 nan 8.150 nan 0.000 0.452 21 T N -3.738 110.783 114.554 -0.055 0.000 3.069 21 T HA 0.207 4.560 4.350 0.005 0.000 0.252 21 T C 1.401 175.938 174.700 -0.271 0.000 1.053 21 T CA 0.532 62.514 62.100 -0.197 0.000 0.964 21 T CB 0.111 68.874 68.868 -0.175 0.000 1.005 21 T HN 0.431 nan 8.240 nan 0.000 0.532 22 K N 1.772 122.093 120.400 -0.132 0.000 2.103 22 K HA -0.186 4.137 4.320 0.005 0.000 0.207 22 K C 2.466 179.013 176.600 -0.090 0.000 1.048 22 K CA 1.755 57.978 56.287 -0.106 0.000 0.930 22 K CB -0.007 32.454 32.500 -0.066 0.000 0.716 22 K HN 0.536 nan 8.250 nan 0.000 0.444 23 E N 0.981 121.128 120.200 -0.089 0.000 2.047 23 E HA -0.147 4.206 4.350 0.005 0.000 0.191 23 E C 1.931 178.490 176.600 -0.068 0.000 0.987 23 E CA 1.932 58.297 56.400 -0.058 0.000 0.799 23 E CB -0.813 28.861 29.700 -0.043 0.000 0.752 23 E HN 0.258 nan 8.360 nan 0.000 0.449 24 V N -0.552 119.272 119.914 -0.149 0.000 2.667 24 V HA -0.143 3.980 4.120 0.005 0.000 0.252 24 V C 2.732 178.722 176.094 -0.173 0.000 1.065 24 V CA 1.826 64.037 62.300 -0.148 0.000 1.083 24 V CB -1.051 30.672 31.823 -0.166 0.000 0.692 24 V HN 0.280 nan 8.190 nan 0.000 0.468 25 H N 1.510 120.311 119.070 -0.448 0.000 2.357 25 H HA -0.105 4.453 4.556 0.005 0.000 0.301 25 H C 2.212 177.549 175.328 0.014 0.000 1.082 25 H CA 2.297 58.212 56.048 -0.223 0.000 1.342 25 H CB -0.275 29.349 29.762 -0.231 0.000 1.389 25 H HN 0.494 nan 8.280 nan 0.000 0.511 26 T N 1.106 115.761 114.554 0.168 0.000 2.777 26 T HA -0.129 4.224 4.350 0.005 0.000 0.266 26 T C 2.088 176.849 174.700 0.102 0.000 1.040 26 T CA 1.320 63.506 62.100 0.144 0.000 1.141 26 T CB -0.090 68.825 68.868 0.078 0.000 0.868 26 T HN 0.478 nan 8.240 nan 0.000 0.444 27 Q N 0.588 120.435 119.800 0.079 0.000 2.124 27 Q HA -0.032 4.311 4.340 0.005 0.000 0.202 27 Q C 2.727 178.809 176.000 0.137 0.000 0.977 27 Q CA 1.375 57.233 55.803 0.090 0.000 0.850 27 Q CB -0.313 28.470 28.738 0.076 0.000 0.901 27 Q HN 0.561 nan 8.270 nan 0.000 0.429 28 A N 1.504 124.423 122.820 0.166 0.000 1.877 28 A HA -0.229 4.094 4.320 0.005 0.000 0.216 28 A C 1.837 179.515 177.584 0.157 0.000 1.186 28 A CA 1.501 53.696 52.037 0.264 0.000 0.620 28 A CB -0.427 18.751 19.000 0.297 0.000 0.822 28 A HN 0.335 nan 8.150 nan 0.000 0.443 29 E N -0.010 120.240 120.200 0.084 0.000 2.153 29 E HA -0.175 4.178 4.350 0.005 0.000 0.194 29 E C 1.454 178.080 176.600 0.043 0.000 0.988 29 E CA 1.306 57.737 56.400 0.052 0.000 0.811 29 E CB -0.319 29.444 29.700 0.104 0.000 0.746 29 E HN 0.749 nan 8.360 nan 0.000 0.466 30 N N 0.566 119.306 118.700 0.068 0.000 2.463 30 N HA 0.071 4.814 4.740 0.005 0.000 0.181 30 N C 0.148 175.697 175.510 0.065 0.000 1.078 30 N CA -0.357 52.728 53.050 0.059 0.000 0.902 30 N CB 0.266 38.790 38.487 0.062 0.000 0.970 30 N HN -0.005 nan 8.380 nan 0.000 0.451 31 A N 1.481 124.354 122.820 0.089 0.000 2.548 31 A HA -0.059 4.264 4.320 0.005 0.000 0.247 31 A C 1.309 178.940 177.584 0.079 0.000 1.067 31 A CA -0.045 52.067 52.037 0.125 0.000 0.757 31 A CB 0.294 19.436 19.000 0.238 0.000 0.996 31 A HN 0.235 nan 8.150 nan 0.000 0.504 32 E N 2.783 123.045 120.200 0.102 0.000 2.095 32 E HA -0.296 4.057 4.350 0.005 0.000 0.212 32 E C 1.313 177.958 176.600 0.074 0.000 1.044 32 E CA 2.669 59.120 56.400 0.083 0.000 0.857 32 E CB -0.469 29.293 29.700 0.103 0.000 0.764 32 E HN 0.798 nan 8.360 nan 0.000 0.462 33 F N -0.230 119.718 119.950 -0.003 0.000 2.095 33 F HA -0.216 4.314 4.527 0.005 0.000 0.298 33 F C 2.209 177.966 175.800 -0.071 0.000 1.104 33 F CA 1.894 59.885 58.000 -0.016 0.000 1.232 33 F CB -0.203 38.815 39.000 0.030 0.000 0.987 33 F HN 0.118 nan 8.300 nan 0.000 0.475 34 M N -0.255 119.299 119.600 -0.078 0.000 2.200 34 M HA -0.123 4.360 4.480 0.005 0.000 0.265 34 M C 2.341 178.592 176.300 -0.081 0.000 1.066 34 M CA 1.303 56.487 55.300 -0.193 0.000 1.127 34 M CB -1.117 31.214 32.600 -0.448 0.000 1.379 34 M HN 0.178 nan 8.290 nan 0.000 0.420 35 R N 0.334 120.800 120.500 -0.056 0.000 2.081 35 R HA -0.134 4.209 4.340 0.005 0.000 0.235 35 R C 1.762 178.043 176.300 -0.032 0.000 1.131 35 R CA 1.741 57.828 56.100 -0.023 0.000 0.960 35 R CB -0.170 30.128 30.300 -0.004 0.000 0.856 35 R HN 0.534 nan 8.270 nan 0.000 0.436 36 N N -0.699 117.953 118.700 -0.081 0.000 2.244 36 N HA -0.166 4.577 4.740 0.005 0.000 0.183 36 N C 1.519 176.957 175.510 -0.120 0.000 1.016 36 N CA 0.721 53.699 53.050 -0.121 0.000 0.866 36 N CB -0.125 38.247 38.487 -0.191 0.000 0.980 36 N HN 0.089 nan 8.380 nan 0.000 0.430 37 F N 2.388 122.159 119.950 -0.298 0.000 2.102 37 F HA -0.114 4.416 4.527 0.005 0.000 0.298 37 F C 2.333 178.056 175.800 -0.129 0.000 1.105 37 F CA 1.434 59.290 58.000 -0.241 0.000 1.239 37 F CB -0.336 38.524 39.000 -0.234 0.000 0.991 37 F HN 0.011 nan 8.300 nan 0.000 0.474 38 Q N -0.262 119.655 119.800 0.195 0.000 2.224 38 Q HA -0.171 4.172 4.340 0.005 0.000 0.203 38 Q C 1.553 177.590 176.000 0.061 0.000 0.970 38 Q CA 1.205 57.074 55.803 0.110 0.000 0.865 38 Q CB -0.176 28.589 28.738 0.045 0.000 0.922 38 Q HN 0.410 nan 8.270 nan 0.000 0.445 39 K N -0.555 119.859 120.400 0.024 0.000 2.458 39 K HA 0.084 4.407 4.320 0.005 0.000 0.194 39 K C 0.749 177.333 176.600 -0.027 0.000 1.024 39 K CA 0.429 56.712 56.287 -0.007 0.000 1.108 39 K CB 0.471 32.958 32.500 -0.022 0.000 0.846 39 K HN 0.306 nan 8.250 nan 0.000 0.518 40 G N 1.841 110.627 108.800 -0.024 0.000 2.148 40 G HA2 -0.316 3.647 3.960 0.005 0.000 0.254 40 G HA3 -0.316 3.647 3.960 0.005 0.000 0.254 40 G C -0.156 174.660 174.900 -0.139 0.000 0.981 40 G CA -0.013 45.044 45.100 -0.071 0.000 0.670 40 G HN 0.438 nan 8.290 nan 0.000 0.528 41 Q N -0.109 119.597 119.800 -0.157 0.000 2.673 41 Q HA 0.584 4.927 4.340 0.005 0.000 0.224 41 Q C -0.525 175.288 176.000 -0.312 0.000 1.226 41 Q CA -0.212 55.478 55.803 -0.188 0.000 1.019 41 Q CB 1.934 30.591 28.738 -0.135 0.000 1.312 41 Q HN 0.381 nan 8.270 nan 0.000 0.566 42 V N 1.383 121.072 119.914 -0.374 0.000 2.733 42 V HA 0.538 4.661 4.120 0.005 0.000 0.306 42 V C -0.389 175.522 176.094 -0.305 0.000 1.084 42 V CA -0.395 61.610 62.300 -0.491 0.000 0.905 42 V CB 2.400 33.639 31.823 -0.973 0.000 1.010 42 V HN 0.719 nan 8.190 nan 0.000 0.424 43 T N 3.154 117.592 114.554 -0.193 0.000 2.936 43 T HA 0.498 4.851 4.350 0.005 0.000 0.282 43 T C 1.069 175.729 174.700 -0.066 0.000 1.003 43 T CA -0.517 61.520 62.100 -0.105 0.000 1.005 43 T CB 1.460 70.296 68.868 -0.053 0.000 1.097 43 T HN 0.691 nan 8.240 nan 0.000 0.532 44 R N 0.291 120.771 120.500 -0.033 0.000 2.081 44 R HA -0.082 4.261 4.340 0.005 0.000 0.235 44 R C 1.796 178.080 176.300 -0.027 0.000 1.131 44 R CA 1.795 57.886 56.100 -0.016 0.000 0.960 44 R CB -0.373 29.987 30.300 0.100 0.000 0.856 44 R HN 0.691 nan 8.270 nan 0.000 0.436 45 D N -0.236 120.164 120.400 0.000 0.000 2.117 45 D HA -0.111 4.532 4.640 0.005 0.000 0.197 45 D C 1.919 178.252 176.300 0.056 0.000 0.987 45 D CA 1.585 55.592 54.000 0.011 0.000 0.829 45 D CB -0.482 40.333 40.800 0.024 0.000 0.961 45 D HN 0.383 nan 8.370 nan 0.000 0.460 46 G N 0.144 109.005 108.800 0.101 0.000 2.402 46 G HA2 -0.254 3.709 3.960 0.005 0.000 0.216 46 G HA3 -0.254 3.709 3.960 0.005 0.000 0.216 46 G C 1.460 176.526 174.900 0.276 0.000 1.162 46 G CA 0.121 45.372 45.100 0.251 0.000 0.777 46 G HN 0.199 nan 8.290 nan 0.000 0.539 47 F N 1.703 121.630 119.950 -0.039 0.000 2.146 47 F HA 0.068 4.598 4.527 0.005 0.000 0.298 47 F C 2.654 178.337 175.800 -0.196 0.000 1.096 47 F CA 1.486 59.422 58.000 -0.108 0.000 1.275 47 F CB 0.007 38.797 39.000 -0.350 0.000 1.008 47 F HN 0.020 nan 8.300 nan 0.000 0.480 48 K N 0.137 120.406 120.400 -0.220 0.000 2.097 48 K HA -0.158 4.165 4.320 0.005 0.000 0.206 48 K C 2.130 178.731 176.600 0.002 0.000 1.049 48 K CA 1.575 57.731 56.287 -0.218 0.000 0.933 48 K CB -0.487 31.867 32.500 -0.243 0.000 0.717 48 K HN 0.359 nan 8.250 nan 0.000 0.442 49 L N 0.707 121.948 121.223 0.031 0.000 2.093 49 L HA -0.169 4.174 4.340 0.005 0.000 0.208 49 L C 2.375 179.225 176.870 -0.033 0.000 1.085 49 L CA 0.732 55.603 54.840 0.052 0.000 0.755 49 L CB -0.355 41.727 42.059 0.040 0.000 0.904 49 L HN -0.024 nan 8.230 nan 0.000 0.435 50 V N -0.467 119.396 119.914 -0.085 0.000 2.295 50 V HA -0.302 3.821 4.120 0.005 0.000 0.246 50 V C 2.558 178.514 176.094 -0.230 0.000 1.049 50 V CA 1.566 63.799 62.300 -0.112 0.000 1.024 50 V CB -0.346 31.486 31.823 0.016 0.000 0.648 50 V HN 0.363 nan 8.190 nan 0.000 0.447 51 M N -0.277 119.095 119.600 -0.381 0.000 2.175 51 M HA -0.089 4.394 4.480 0.005 0.000 0.264 51 M C 2.412 178.598 176.300 -0.191 0.000 1.063 51 M CA 2.099 57.167 55.300 -0.387 0.000 1.119 51 M CB -1.497 30.838 32.600 -0.441 0.000 1.377 51 M HN 0.405 nan 8.290 nan 0.000 0.415 52 A N -0.032 122.744 122.820 -0.072 0.000 1.902 52 A HA -0.120 4.203 4.320 0.005 0.000 0.217 52 A C 2.520 180.131 177.584 0.046 0.000 1.181 52 A CA 2.129 54.148 52.037 -0.029 0.000 0.623 52 A CB -0.807 18.219 19.000 0.043 0.000 0.818 52 A HN 0.476 nan 8.150 nan 0.000 0.443 53 S N -0.021 115.704 115.700 0.042 0.000 2.353 53 S HA -0.135 4.338 4.470 0.005 0.000 0.222 53 S C 1.841 176.409 174.600 -0.054 0.000 1.035 53 S CA 1.576 59.807 58.200 0.051 0.000 1.025 53 S CB -0.525 62.655 63.200 -0.034 0.000 0.902 53 S HN 0.505 nan 8.310 nan 0.000 0.440 54 L N -0.041 121.091 121.223 -0.151 0.000 2.079 54 L HA -0.169 4.174 4.340 0.005 0.000 0.210 54 L C 2.365 179.187 176.870 -0.081 0.000 1.081 54 L CA 1.608 56.330 54.840 -0.197 0.000 0.752 54 L CB -0.607 41.192 42.059 -0.433 0.000 0.896 54 L HN 0.360 nan 8.230 nan 0.000 0.433 55 Y N 0.489 120.664 120.300 -0.209 0.000 2.097 55 Y HA -0.325 4.227 4.550 0.004 0.000 0.282 55 Y C 2.605 178.421 175.900 -0.139 0.000 1.152 55 Y CA 1.981 59.969 58.100 -0.187 0.000 1.136 55 Y CB -0.548 37.739 38.460 -0.287 0.000 0.975 55 Y HN 0.195 nan 8.280 nan 0.000 0.498 56 H N -0.492 118.491 119.070 -0.144 0.000 2.352 56 H HA -0.159 4.400 4.556 0.005 0.000 0.299 56 H C 2.283 177.428 175.328 -0.306 0.000 1.097 56 H CA 2.096 58.003 56.048 -0.236 0.000 1.311 56 H CB -0.234 29.537 29.762 0.015 0.000 1.377 56 H HN 0.352 nan 8.280 nan 0.000 0.504 57 I N -0.398 120.027 120.570 -0.241 0.000 2.179 57 I HA -0.300 3.873 4.170 0.005 0.000 0.242 57 I C 1.621 177.445 176.117 -0.488 0.000 1.088 57 I CA 1.274 62.254 61.300 -0.534 0.000 1.357 57 I CB -0.238 37.242 38.000 -0.867 0.000 1.051 57 I HN 0.251 nan 8.210 nan 0.000 0.409 58 Y N 0.059 120.165 120.300 -0.324 0.000 2.314 58 Y HA -0.149 4.404 4.550 0.005 0.000 0.293 58 Y C 2.464 178.239 175.900 -0.209 0.000 1.129 58 Y CA 0.964 58.926 58.100 -0.230 0.000 1.201 58 Y CB -0.539 37.836 38.460 -0.141 0.000 0.999 58 Y HN -0.099 nan 8.280 nan 0.000 0.541 59 V N -0.420 119.382 119.914 -0.186 0.000 2.295 59 V HA -0.360 3.763 4.120 0.005 0.000 0.246 59 V C 2.475 178.502 176.094 -0.112 0.000 1.049 59 V CA 1.867 64.049 62.300 -0.197 0.000 1.024 59 V CB -1.276 30.305 31.823 -0.403 0.000 0.648 59 V HN 0.453 nan 8.190 nan 0.000 0.447 60 A N -0.306 122.403 122.820 -0.186 0.000 1.877 60 A HA -0.193 4.130 4.320 0.005 0.000 0.216 60 A C 2.158 179.576 177.584 -0.276 0.000 1.186 60 A CA 2.105 53.967 52.037 -0.292 0.000 0.620 60 A CB -0.650 18.037 19.000 -0.522 0.000 0.822 60 A HN 0.452 nan 8.150 nan 0.000 0.443 61 L N 0.300 121.370 121.223 -0.254 0.000 2.012 61 L HA -0.170 4.173 4.340 0.005 0.000 0.210 61 L C 2.119 178.979 176.870 -0.016 0.000 1.073 61 L CA 2.553 57.290 54.840 -0.172 0.000 0.748 61 L CB -0.704 41.219 42.059 -0.227 0.000 0.891 61 L HN 0.536 nan 8.230 nan 0.000 0.431 62 E N -0.862 119.384 120.200 0.076 0.000 2.274 62 E HA -0.225 4.128 4.350 0.005 0.000 0.194 62 E C 1.940 178.596 176.600 0.094 0.000 0.996 62 E CA 0.892 57.393 56.400 0.167 0.000 0.840 62 E CB -0.052 29.795 29.700 0.244 0.000 0.772 62 E HN 0.665 nan 8.360 nan 0.000 0.491 63 E N 1.093 121.322 120.200 0.048 0.000 2.072 63 E HA -0.195 4.158 4.350 0.005 0.000 0.191 63 E C 1.729 178.345 176.600 0.026 0.000 0.985 63 E CA 0.816 57.248 56.400 0.054 0.000 0.801 63 E CB 0.264 30.026 29.700 0.103 0.000 0.750 63 E HN 0.086 nan 8.360 nan 0.000 0.452 64 E N 0.549 120.743 120.200 -0.010 0.000 2.152 64 E HA -0.109 4.244 4.350 0.005 0.000 0.192 64 E C 2.190 178.703 176.600 -0.146 0.000 0.983 64 E CA 0.524 56.889 56.400 -0.058 0.000 0.818 64 E CB -0.104 29.541 29.700 -0.092 0.000 0.758 64 E HN 0.447 nan 8.360 nan 0.000 0.467 65 I N 1.296 121.777 120.570 -0.148 0.000 2.226 65 I HA -0.220 3.952 4.170 0.005 0.000 0.245 65 I C 2.176 178.199 176.117 -0.157 0.000 1.100 65 I CA 0.985 62.126 61.300 -0.265 0.000 1.374 65 I CB -0.120 37.888 38.000 0.012 0.000 1.057 65 I HN -0.014 nan 8.210 nan 0.000 0.413 66 E N 0.503 120.684 120.200 -0.031 0.000 2.204 66 E HA -0.223 4.129 4.350 0.005 0.000 0.195 66 E C 2.127 178.676 176.600 -0.085 0.000 0.990 66 E CA 0.791 57.170 56.400 -0.036 0.000 0.821 66 E CB -0.309 29.412 29.700 0.035 0.000 0.750 66 E HN 0.438 nan 8.360 nan 0.000 0.477 67 R N 0.822 121.276 120.500 -0.078 0.000 2.090 67 R HA -0.055 4.288 4.340 0.005 0.000 0.228 67 R C 0.495 176.740 176.300 -0.092 0.000 1.110 67 R CA 1.294 57.353 56.100 -0.068 0.000 0.973 67 R CB 0.073 30.346 30.300 -0.046 0.000 0.869 67 R HN 0.051 nan 8.270 nan 0.000 0.440 68 N N 0.262 118.878 118.700 -0.140 0.000 2.234 68 N HA 0.010 4.753 4.740 0.005 0.000 0.227 68 N C 0.512 175.953 175.510 -0.116 0.000 1.151 68 N CA -0.167 52.811 53.050 -0.121 0.000 0.865 68 N CB 0.851 39.262 38.487 -0.127 0.000 1.066 68 N HN 0.280 nan 8.380 nan 0.000 0.515 69 K N 0.791 121.062 120.400 -0.216 0.000 2.209 69 K HA -0.080 4.243 4.320 0.005 0.000 0.204 69 K C 0.867 177.337 176.600 -0.217 0.000 1.048 69 K CA 1.241 57.317 56.287 -0.352 0.000 0.940 69 K CB 0.064 31.991 32.500 -0.955 0.000 0.729 69 K HN 0.276 nan 8.250 nan 0.000 0.451 70 E N 1.171 121.291 120.200 -0.132 0.000 2.447 70 E HA 0.025 4.378 4.350 0.005 0.000 0.195 70 E C 0.138 176.726 176.600 -0.020 0.000 1.028 70 E CA -0.227 56.131 56.400 -0.069 0.000 0.876 70 E CB 0.581 30.246 29.700 -0.059 0.000 0.885 70 E HN 0.228 nan 8.360 nan 0.000 0.500 71 S N 1.777 117.477 115.700 0.000 0.000 2.576 71 S HA 0.052 4.525 4.470 0.005 0.000 0.276 71 S C -1.491 173.135 174.600 0.045 0.000 1.339 71 S CA -1.421 56.793 58.200 0.024 0.000 1.039 71 S CB 0.796 64.016 63.200 0.033 0.000 0.902 71 S HN -0.075 nan 8.310 nan 0.000 0.516 72 P HA -0.055 nan 4.420 nan 0.000 0.228 72 P C 1.329 178.653 177.300 0.039 0.000 1.151 72 P CA 0.915 64.029 63.100 0.023 0.000 0.770 72 P CB -0.377 31.330 31.700 0.012 0.000 0.786 73 V N -6.340 113.619 119.914 0.075 0.000 3.461 73 V HA 0.097 4.220 4.120 0.005 0.000 0.267 73 V C 1.625 177.830 176.094 0.185 0.000 1.186 73 V CA 0.992 63.354 62.300 0.104 0.000 1.154 73 V CB -1.317 30.573 31.823 0.111 0.000 0.802 73 V HN -0.055 nan 8.190 nan 0.000 0.474 74 F N -0.124 119.832 119.950 0.010 0.000 2.767 74 F HA 0.614 5.143 4.527 0.004 0.000 0.329 74 F C 2.256 178.066 175.800 0.017 0.000 0.912 74 F CA 0.389 58.408 58.000 0.032 0.000 1.115 74 F CB 0.079 39.107 39.000 0.048 0.000 0.936 74 F HN 0.075 nan 8.300 nan 0.000 0.624 75 A N 1.635 124.507 122.820 0.087 0.000 1.929 75 A HA -0.236 4.087 4.320 0.005 0.000 0.221 75 A C -0.435 177.087 177.584 -0.104 0.000 1.211 75 A CA 2.618 54.663 52.037 0.012 0.000 0.657 75 A CB -2.195 16.804 19.000 -0.001 0.000 0.827 75 A HN 0.363 nan 8.150 nan 0.000 0.462 76 P HA -0.089 nan 4.420 nan 0.000 0.219 76 P C 0.977 178.085 177.300 -0.320 0.000 1.146 76 P CA 1.716 64.695 63.100 -0.200 0.000 0.808 76 P CB -0.110 31.498 31.700 -0.153 0.000 0.779 77 V N -6.388 113.257 119.914 -0.448 0.000 3.121 77 V HA 0.256 4.379 4.120 0.005 0.000 0.344 77 V C -0.006 175.899 176.094 -0.315 0.000 1.390 77 V CA -0.803 61.211 62.300 -0.477 0.000 1.177 77 V CB -1.444 29.971 31.823 -0.680 0.000 1.163 77 V HN -0.085 nan 8.190 nan 0.000 0.484 78 Y N 1.935 121.943 120.300 -0.487 0.000 2.486 78 Y HA 0.640 5.193 4.550 0.004 0.000 0.348 78 Y C -0.731 174.936 175.900 -0.388 0.000 1.000 78 Y CA -1.889 56.121 58.100 -0.150 0.000 1.253 78 Y CB 0.599 39.057 38.460 -0.003 0.000 1.140 78 Y HN 0.286 nan 8.280 nan 0.000 0.526 79 F N 8.907 128.804 119.950 -0.089 0.000 2.646 79 F HA 0.310 4.840 4.527 0.005 0.000 0.336 79 F C -1.678 173.990 175.800 -0.220 0.000 1.437 79 F CA -2.000 55.939 58.000 -0.101 0.000 1.142 79 F CB 0.787 39.931 39.000 0.239 0.000 1.530 79 F HN 0.383 nan 8.300 nan 0.000 0.591 80 P HA -0.207 nan 4.420 nan 0.000 0.214 80 P C 1.224 178.537 177.300 0.022 0.000 1.163 80 P CA 1.780 64.753 63.100 -0.212 0.000 0.883 80 P CB 0.564 32.028 31.700 -0.393 0.000 0.788 81 E N 0.328 120.533 120.200 0.009 0.000 2.077 81 E HA -0.170 4.183 4.350 0.005 0.000 0.193 81 E C 2.018 178.695 176.600 0.129 0.000 0.989 81 E CA 1.257 57.724 56.400 0.112 0.000 0.800 81 E CB -0.607 29.125 29.700 0.054 0.000 0.746 81 E HN 0.371 nan 8.360 nan 0.000 0.452 82 E N 0.248 120.468 120.200 0.034 0.000 2.150 82 E HA -0.051 4.302 4.350 0.005 0.000 0.193 82 E C 2.010 178.499 176.600 -0.185 0.000 0.985 82 E CA 0.708 57.017 56.400 -0.152 0.000 0.814 82 E CB -0.008 29.475 29.700 -0.361 0.000 0.752 82 E HN 0.204 nan 8.360 nan 0.000 0.466 83 L N 0.193 121.347 121.223 -0.115 0.000 2.642 83 L HA 0.121 4.464 4.340 0.005 0.000 0.233 83 L C 0.694 177.565 176.870 0.002 0.000 1.077 83 L CA -0.330 54.429 54.840 -0.135 0.000 0.879 83 L CB -0.227 41.446 42.059 -0.644 0.000 1.151 83 L HN 0.272 nan 8.230 nan 0.000 0.495 84 H N 1.163 120.222 119.070 -0.018 0.000 3.140 84 H HA 0.012 4.571 4.556 0.005 0.000 0.316 84 H C 0.074 175.360 175.328 -0.070 0.000 0.986 84 H CA 0.286 56.368 56.048 0.056 0.000 1.397 84 H CB 0.764 30.557 29.762 0.050 0.000 1.377 84 H HN 0.125 nan 8.280 nan 0.000 0.585 85 R N 3.008 123.419 120.500 -0.148 0.000 2.419 85 R HA 0.029 4.372 4.340 0.005 0.000 0.235 85 R C 2.068 178.243 176.300 -0.208 0.000 0.899 85 R CA -0.016 55.831 56.100 -0.422 0.000 1.048 85 R CB 0.018 29.788 30.300 -0.883 0.000 1.182 85 R HN 0.686 nan 8.270 nan 0.000 0.544 86 K N 1.520 121.913 120.400 -0.011 0.000 2.020 86 K HA -0.130 4.192 4.320 0.005 0.000 0.212 86 K C 1.878 178.535 176.600 0.095 0.000 1.050 86 K CA 1.879 58.215 56.287 0.080 0.000 0.929 86 K CB -0.034 32.547 32.500 0.136 0.000 0.714 86 K HN 0.070 nan 8.250 nan 0.000 0.443 87 A N 0.944 123.829 122.820 0.108 0.000 1.908 87 A HA -0.154 4.169 4.320 0.005 0.000 0.218 87 A C 2.339 179.912 177.584 -0.017 0.000 1.181 87 A CA 2.119 54.203 52.037 0.078 0.000 0.627 87 A CB -0.889 18.189 19.000 0.131 0.000 0.818 87 A HN 0.544 nan 8.150 nan 0.000 0.445 88 A N -0.450 122.311 122.820 -0.099 0.000 1.902 88 A HA -0.044 4.279 4.320 0.005 0.000 0.217 88 A C 2.163 179.702 177.584 -0.074 0.000 1.181 88 A CA 1.539 53.502 52.037 -0.123 0.000 0.623 88 A CB -0.577 18.283 19.000 -0.233 0.000 0.818 88 A HN 0.478 nan 8.150 nan 0.000 0.443 89 L N -0.734 120.454 121.223 -0.057 0.000 2.141 89 L HA -0.174 4.169 4.340 0.005 0.000 0.209 89 L C 2.550 179.277 176.870 -0.239 0.000 1.094 89 L CA 1.349 56.138 54.840 -0.084 0.000 0.763 89 L CB -0.494 41.553 42.059 -0.019 0.000 0.908 89 L HN 0.479 nan 8.230 nan 0.000 0.437 90 E N -0.488 119.585 120.200 -0.212 0.000 2.051 90 E HA -0.235 4.118 4.350 0.005 0.000 0.192 90 E C 2.254 178.575 176.600 -0.464 0.000 0.991 90 E CA 0.910 57.023 56.400 -0.477 0.000 0.799 90 E CB -0.063 29.608 29.700 -0.048 0.000 0.748 90 E HN 0.444 nan 8.360 nan 0.000 0.449 91 Q N 0.917 120.598 119.800 -0.197 0.000 2.061 91 Q HA -0.192 4.151 4.340 0.005 0.000 0.204 91 Q C 1.832 177.763 176.000 -0.115 0.000 0.984 91 Q CA 1.328 57.056 55.803 -0.124 0.000 0.846 91 Q CB -0.336 28.364 28.738 -0.063 0.000 0.902 91 Q HN 0.330 nan 8.270 nan 0.000 0.421 92 D N 0.466 120.825 120.400 -0.068 0.000 2.117 92 D HA -0.092 4.551 4.640 0.005 0.000 0.197 92 D C 2.144 178.547 176.300 0.171 0.000 0.987 92 D CA 0.676 54.750 54.000 0.124 0.000 0.829 92 D CB -0.191 40.755 40.800 0.242 0.000 0.961 92 D HN 0.200 nan 8.370 nan 0.000 0.460 93 L N 0.624 121.732 121.223 -0.191 0.000 2.201 93 L HA -0.097 4.246 4.340 0.005 0.000 0.212 93 L C 2.452 179.157 176.870 -0.275 0.000 1.105 93 L CA 0.779 55.465 54.840 -0.257 0.000 0.775 93 L CB -0.344 41.186 42.059 -0.881 0.000 0.913 93 L HN -0.025 nan 8.230 nan 0.000 0.440 94 A N -0.253 122.269 122.820 -0.498 0.000 1.969 94 A HA -0.242 4.081 4.320 0.005 0.000 0.218 94 A C 2.107 179.721 177.584 0.049 0.000 1.169 94 A CA 1.294 53.246 52.037 -0.142 0.000 0.635 94 A CB -0.585 18.383 19.000 -0.053 0.000 0.810 94 A HN 0.426 nan 8.150 nan 0.000 0.445 95 F N -1.210 118.675 119.950 -0.109 0.000 2.149 95 F HA -0.025 4.504 4.527 0.004 0.000 0.294 95 F C 1.856 177.528 175.800 -0.212 0.000 1.095 95 F CA 1.219 59.097 58.000 -0.202 0.000 1.276 95 F CB -0.424 38.359 39.000 -0.361 0.000 1.023 95 F HN 0.339 nan 8.300 nan 0.000 0.480 96 W N -1.463 119.811 121.300 -0.044 0.000 2.436 96 W HA -0.101 4.561 4.660 0.005 0.000 0.284 96 W C 1.510 177.874 176.519 -0.258 0.000 1.225 96 W CA 1.003 58.237 57.345 -0.185 0.000 1.271 96 W CB -0.398 29.089 29.460 0.044 0.000 1.114 96 W HN 0.031 nan 8.180 nan 0.000 0.559 97 Y N -0.758 119.632 120.300 0.149 0.000 2.430 97 Y HA 0.422 4.975 4.550 0.005 0.000 0.248 97 Y C 1.300 177.267 175.900 0.111 0.000 1.108 97 Y CA 0.392 58.578 58.100 0.143 0.000 1.264 97 Y CB 0.380 38.968 38.460 0.213 0.000 1.172 97 Y HN -0.105 nan 8.280 nan 0.000 0.520 98 G N 0.433 109.362 108.800 0.216 0.000 2.655 98 G HA2 -0.186 3.777 3.960 0.005 0.000 0.680 98 G HA3 -0.186 3.777 3.960 0.005 0.000 0.680 98 G C -2.226 172.837 174.900 0.271 0.000 1.302 98 G CA -0.660 44.537 45.100 0.162 0.000 0.872 98 G HN -0.042 nan 8.290 nan 0.000 0.540 99 P HA -0.055 nan 4.420 nan 0.000 0.217 99 P C 1.388 178.761 177.300 0.120 0.000 1.148 99 P CA 1.387 64.597 63.100 0.182 0.000 0.828 99 P CB -0.006 31.749 31.700 0.091 0.000 0.783 100 R N -0.728 119.814 120.500 0.071 0.000 2.586 100 R HA 0.093 4.436 4.340 0.005 0.000 0.306 100 R C 1.650 177.888 176.300 -0.103 0.000 1.079 100 R CA -0.284 55.775 56.100 -0.069 0.000 1.083 100 R CB -0.526 29.753 30.300 -0.035 0.000 1.306 100 R HN 0.410 nan 8.270 nan 0.000 0.567 101 W N 0.871 122.159 121.300 -0.021 0.000 2.321 101 W HA -0.283 4.379 4.660 0.003 0.000 0.306 101 W C 1.104 177.506 176.519 -0.196 0.000 1.217 101 W CA 0.991 58.287 57.345 -0.081 0.000 1.257 101 W CB -0.794 28.622 29.460 -0.073 0.000 1.145 101 W HN 0.224 nan 8.180 nan 0.000 0.509 102 Q N 1.643 120.714 119.800 -1.216 0.000 2.297 102 Q HA -0.221 4.122 4.340 0.005 0.000 0.208 102 Q C 2.076 177.808 176.000 -0.446 0.000 0.981 102 Q CA 2.528 57.685 55.803 -1.076 0.000 0.876 102 Q CB -0.133 27.776 28.738 -1.381 0.000 0.921 102 Q HN 0.657 nan 8.270 nan 0.000 0.446 103 E N -1.072 118.935 120.200 -0.322 0.000 2.481 103 E HA -0.008 4.345 4.350 0.005 0.000 0.198 103 E C 1.254 177.806 176.600 -0.081 0.000 1.027 103 E CA 0.654 56.955 56.400 -0.165 0.000 0.900 103 E CB 0.761 30.378 29.700 -0.138 0.000 0.993 103 E HN 0.296 nan 8.360 nan 0.000 0.482 104 V N -1.011 118.861 119.914 -0.071 0.000 3.562 104 V HA 0.263 4.386 4.120 0.005 0.000 0.270 104 V C 0.971 177.048 176.094 -0.028 0.000 1.418 104 V CA -0.528 61.775 62.300 0.005 0.000 1.033 104 V CB -0.486 31.393 31.823 0.093 0.000 0.820 104 V HN 0.277 nan 8.190 nan 0.000 0.441 105 I N 1.364 121.824 120.570 -0.183 0.000 2.752 105 I HA 0.431 4.604 4.170 0.005 0.000 0.287 105 I C -1.589 174.537 176.117 0.015 0.000 1.188 105 I CA -1.484 59.630 61.300 -0.310 0.000 1.427 105 I CB -0.060 37.704 38.000 -0.394 0.000 1.365 105 I HN 0.079 nan 8.210 nan 0.000 0.585 106 P HA 0.125 nan 4.420 nan 0.000 0.274 106 P C -1.493 175.985 177.300 0.297 0.000 1.237 106 P CA 0.047 63.251 63.100 0.172 0.000 0.793 106 P CB 0.740 32.531 31.700 0.152 0.000 0.977 107 Y N 0.907 121.214 120.300 0.010 0.000 2.475 107 Y HA 0.257 4.811 4.550 0.006 0.000 0.343 107 Y C -0.219 175.615 175.900 -0.109 0.000 1.068 107 Y CA -0.624 57.376 58.100 -0.166 0.000 1.307 107 Y CB 0.321 38.618 38.460 -0.271 0.000 1.097 107 Y HN 0.429 nan 8.280 nan 0.000 0.530 108 T N 2.340 116.755 114.554 -0.232 0.000 2.847 108 T HA 0.394 4.747 4.350 0.005 0.000 0.279 108 T C -1.996 172.485 174.700 -0.366 0.000 0.984 108 T CA -1.943 60.017 62.100 -0.233 0.000 0.988 108 T CB 1.784 70.587 68.868 -0.109 0.000 1.040 108 T HN 0.283 nan 8.240 nan 0.000 0.528 109 P HA -0.066 nan 4.420 nan 0.000 0.216 109 P C 1.624 178.805 177.300 -0.199 0.000 1.153 109 P CA 1.678 64.644 63.100 -0.222 0.000 0.858 109 P CB -0.294 31.325 31.700 -0.135 0.000 0.789 110 A N -1.350 121.379 122.820 -0.151 0.000 1.930 110 A HA -0.166 4.157 4.320 0.005 0.000 0.217 110 A C 2.159 179.683 177.584 -0.100 0.000 1.175 110 A CA 1.631 53.601 52.037 -0.112 0.000 0.627 110 A CB -1.334 17.611 19.000 -0.091 0.000 0.815 110 A HN 0.106 nan 8.150 nan 0.000 0.443 111 M N -1.199 118.311 119.600 -0.151 0.000 2.086 111 M HA -0.208 4.275 4.480 0.005 0.000 0.261 111 M C 2.518 178.734 176.300 -0.140 0.000 1.067 111 M CA 1.982 57.216 55.300 -0.111 0.000 1.116 111 M CB -0.384 32.147 32.600 -0.114 0.000 1.348 111 M HN 0.607 nan 8.290 nan 0.000 0.407 112 Q N 0.575 120.131 119.800 -0.407 0.000 2.124 112 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 112 Q C 2.029 177.980 176.000 -0.082 0.000 0.977 112 Q CA 1.422 57.031 55.803 -0.324 0.000 0.850 112 Q CB 0.085 28.494 28.738 -0.547 0.000 0.901 112 Q HN 0.456 nan 8.270 nan 0.000 0.429 113 R N -0.776 119.674 120.500 -0.084 0.000 2.096 113 R HA -0.182 4.161 4.340 0.005 0.000 0.235 113 R C 2.189 178.503 176.300 0.023 0.000 1.127 113 R CA 1.438 57.516 56.100 -0.037 0.000 0.968 113 R CB -0.419 29.844 30.300 -0.061 0.000 0.861 113 R HN 0.332 nan 8.270 nan 0.000 0.440 114 Y N 1.288 121.520 120.300 -0.114 0.000 2.133 114 Y HA -0.179 4.374 4.550 0.006 0.000 0.287 114 Y C 2.272 178.083 175.900 -0.148 0.000 1.134 114 Y CA 0.789 58.812 58.100 -0.128 0.000 1.133 114 Y CB -0.572 37.800 38.460 -0.146 0.000 0.987 114 Y HN -0.259 nan 8.280 nan 0.000 0.502 115 V N 0.787 120.752 119.914 0.084 0.000 2.332 115 V HA -0.352 3.771 4.120 0.005 0.000 0.248 115 V C 2.481 178.570 176.094 -0.007 0.000 1.055 115 V CA 2.377 64.661 62.300 -0.026 0.000 1.038 115 V CB -0.705 31.177 31.823 0.098 0.000 0.651 115 V HN 0.331 nan 8.190 nan 0.000 0.450 116 K N 0.115 120.554 120.400 0.064 0.000 2.032 116 K HA -0.283 4.040 4.320 0.005 0.000 0.209 116 K C 2.361 178.978 176.600 0.029 0.000 1.048 116 K CA 2.012 58.344 56.287 0.075 0.000 0.927 116 K CB -0.179 32.348 32.500 0.044 0.000 0.712 116 K HN 0.217 nan 8.250 nan 0.000 0.441 117 R N 1.126 121.622 120.500 -0.006 0.000 2.096 117 R HA -0.026 4.317 4.340 0.005 0.000 0.235 117 R C 2.127 178.353 176.300 -0.123 0.000 1.127 117 R CA 1.268 57.346 56.100 -0.036 0.000 0.968 117 R CB -0.607 29.676 30.300 -0.028 0.000 0.861 117 R HN 0.304 nan 8.270 nan 0.000 0.440 118 L N -0.564 120.531 121.223 -0.215 0.000 2.017 118 L HA -0.224 4.119 4.340 0.005 0.000 0.208 118 L C 2.393 179.109 176.870 -0.256 0.000 1.073 118 L CA 1.519 56.142 54.840 -0.362 0.000 0.745 118 L CB -0.636 41.159 42.059 -0.439 0.000 0.894 118 L HN 0.360 nan 8.230 nan 0.000 0.432 119 H N -0.204 118.816 119.070 -0.082 0.000 2.389 119 H HA -0.126 4.433 4.556 0.005 0.000 0.299 119 H C 2.184 177.485 175.328 -0.045 0.000 1.081 119 H CA 1.220 57.232 56.048 -0.059 0.000 1.345 119 H CB -0.010 29.727 29.762 -0.042 0.000 1.393 119 H HN 0.445 nan 8.280 nan 0.000 0.520 120 E N 0.161 120.403 120.200 0.071 0.000 2.058 120 E HA -0.121 4.232 4.350 0.005 0.000 0.194 120 E C 2.426 179.042 176.600 0.027 0.000 0.997 120 E CA 1.221 57.645 56.400 0.041 0.000 0.801 120 E CB 0.090 29.807 29.700 0.028 0.000 0.746 120 E HN 0.100 nan 8.360 nan 0.000 0.450 121 V N 0.585 120.504 119.914 0.007 0.000 2.261 121 V HA -0.213 3.910 4.120 0.005 0.000 0.246 121 V C 2.344 178.447 176.094 0.014 0.000 1.047 121 V CA 2.077 64.391 62.300 0.023 0.000 1.015 121 V CB -0.973 30.871 31.823 0.035 0.000 0.642 121 V HN 0.450 nan 8.190 nan 0.000 0.446 122 G N -0.620 108.172 108.800 -0.013 0.000 2.432 122 G HA2 -0.225 3.738 3.960 0.005 0.000 0.219 122 G HA3 -0.225 3.738 3.960 0.005 0.000 0.219 122 G C 1.766 176.667 174.900 0.002 0.000 1.135 122 G CA 0.695 45.783 45.100 -0.020 0.000 0.767 122 G HN 0.473 nan 8.290 nan 0.000 0.550 123 R N -0.631 119.882 120.500 0.022 0.000 2.156 123 R HA 0.093 4.436 4.340 0.005 0.000 0.207 123 R C 2.639 178.946 176.300 0.012 0.000 1.040 123 R CA 1.456 57.565 56.100 0.016 0.000 1.013 123 R CB 0.038 30.350 30.300 0.020 0.000 0.931 123 R HN 0.475 nan 8.270 nan 0.000 0.465 124 T N -1.976 112.588 114.554 0.018 0.000 2.969 124 T HA 0.065 4.418 4.350 0.005 0.000 0.250 124 T C 0.526 175.240 174.700 0.022 0.000 1.021 124 T CA -0.191 61.920 62.100 0.017 0.000 1.003 124 T CB 0.407 69.286 68.868 0.018 0.000 1.040 124 T HN 0.304 nan 8.240 nan 0.000 0.492 125 E N 0.793 121.011 120.200 0.030 0.000 3.832 125 E HA 0.299 4.652 4.350 0.005 0.000 0.250 125 E C -2.612 174.019 176.600 0.052 0.000 1.215 125 E CA -1.731 54.692 56.400 0.039 0.000 1.179 125 E CB 1.172 30.899 29.700 0.044 0.000 1.270 125 E HN 0.155 nan 8.360 nan 0.000 0.405 126 P HA -0.260 nan 4.420 nan 0.000 0.220 126 P C 1.322 178.679 177.300 0.096 0.000 1.144 126 P CA 1.258 64.386 63.100 0.047 0.000 0.800 126 P CB 0.103 31.816 31.700 0.022 0.000 0.772 127 E N 0.039 120.293 120.200 0.089 0.000 2.401 127 E HA -0.137 4.216 4.350 0.005 0.000 0.199 127 E C 1.360 178.036 176.600 0.126 0.000 1.023 127 E CA 0.991 57.453 56.400 0.104 0.000 0.859 127 E CB -0.958 28.784 29.700 0.069 0.000 0.780 127 E HN 0.352 nan 8.360 nan 0.000 0.523 128 L N 0.061 121.363 121.223 0.131 0.000 2.616 128 L HA 0.119 4.462 4.340 0.005 0.000 0.229 128 L C 2.122 179.130 176.870 0.231 0.000 1.110 128 L CA -0.261 54.670 54.840 0.152 0.000 0.884 128 L CB -0.105 42.033 42.059 0.132 0.000 1.115 128 L HN 0.042 nan 8.230 nan 0.000 0.481 129 L N 0.161 121.529 121.223 0.242 0.000 2.079 129 L HA -0.196 4.147 4.340 0.005 0.000 0.210 129 L C 2.454 179.602 176.870 0.464 0.000 1.081 129 L CA 1.523 56.532 54.840 0.281 0.000 0.752 129 L CB -0.402 41.698 42.059 0.069 0.000 0.896 129 L HN 0.089 nan 8.230 nan 0.000 0.433 130 V N -0.457 119.764 119.914 0.512 0.000 2.453 130 V HA -0.316 3.807 4.120 0.005 0.000 0.252 130 V C 2.526 178.850 176.094 0.384 0.000 1.068 130 V CA 1.881 64.469 62.300 0.480 0.000 1.070 130 V CB -0.548 31.423 31.823 0.247 0.000 0.664 130 V HN 0.568 nan 8.190 nan 0.000 0.461 131 A N -1.448 121.525 122.820 0.255 0.000 1.930 131 A HA -0.214 4.109 4.320 0.005 0.000 0.217 131 A C 2.093 179.774 177.584 0.161 0.000 1.175 131 A CA 1.746 53.877 52.037 0.157 0.000 0.627 131 A CB -0.790 18.214 19.000 0.007 0.000 0.815 131 A HN 0.762 nan 8.150 nan 0.000 0.443 132 H N -0.771 118.439 119.070 0.234 0.000 2.403 132 H HA 0.090 4.649 4.556 0.005 0.000 0.298 132 H C 2.565 177.997 175.328 0.174 0.000 1.059 132 H CA 1.224 57.366 56.048 0.157 0.000 1.363 132 H CB -0.263 29.560 29.762 0.101 0.000 1.410 132 H HN 0.525 nan 8.280 nan 0.000 0.528 133 A N 0.940 124.035 122.820 0.458 0.000 1.902 133 A HA -0.219 4.103 4.320 0.005 0.000 0.217 133 A C 2.289 180.187 177.584 0.522 0.000 1.181 133 A CA 1.492 53.866 52.037 0.561 0.000 0.623 133 A CB -1.007 18.544 19.000 0.919 0.000 0.818 133 A HN 0.498 nan 8.150 nan 0.000 0.443 134 Y N 1.239 121.774 120.300 0.393 0.000 2.089 134 Y HA -0.210 4.342 4.550 0.005 0.000 0.282 134 Y C 2.571 178.578 175.900 0.178 0.000 1.139 134 Y CA 2.539 60.831 58.100 0.320 0.000 1.123 134 Y CB -0.923 37.715 38.460 0.297 0.000 0.980 134 Y HN 0.272 nan 8.280 nan 0.000 0.493 135 T N 1.620 116.182 114.554 0.013 0.000 2.652 135 T HA -0.183 4.170 4.350 0.005 0.000 0.267 135 T C 1.978 176.541 174.700 -0.228 0.000 1.039 135 T CA 1.712 63.671 62.100 -0.236 0.000 1.153 135 T CB -0.214 68.523 68.868 -0.218 0.000 0.863 135 T HN 0.262 nan 8.240 nan 0.000 0.428 136 R N -0.201 120.219 120.500 -0.134 0.000 2.056 136 R HA -0.002 4.341 4.340 0.005 0.000 0.227 136 R C 2.409 178.707 176.300 -0.003 0.000 1.149 136 R CA 1.406 57.411 56.100 -0.159 0.000 0.937 136 R CB -0.937 29.113 30.300 -0.417 0.000 0.835 136 R HN 0.435 nan 8.270 nan 0.000 0.430 137 Y N 1.440 121.821 120.300 0.135 0.000 2.097 137 Y HA -0.164 4.388 4.550 0.005 0.000 0.282 137 Y C 2.462 178.293 175.900 -0.114 0.000 1.152 137 Y CA 1.217 59.376 58.100 0.098 0.000 1.136 137 Y CB -0.805 37.685 38.460 0.051 0.000 0.975 137 Y HN 0.003 nan 8.280 nan 0.000 0.498 138 L N -1.219 119.977 121.223 -0.046 0.000 2.141 138 L HA -0.104 4.239 4.340 0.005 0.000 0.209 138 L C 2.560 179.372 176.870 -0.097 0.000 1.094 138 L CA 1.122 55.871 54.840 -0.152 0.000 0.763 138 L CB -1.171 40.748 42.059 -0.234 0.000 0.908 138 L HN 0.340 nan 8.230 nan 0.000 0.437 139 G N -0.070 108.685 108.800 -0.075 0.000 2.404 139 G HA2 -0.218 3.745 3.960 0.005 0.000 0.215 139 G HA3 -0.218 3.745 3.960 0.005 0.000 0.215 139 G C 1.126 176.083 174.900 0.094 0.000 1.174 139 G CA 0.637 45.748 45.100 0.018 0.000 0.780 139 G HN 0.280 nan 8.290 nan 0.000 0.537 140 D N 0.084 120.573 120.400 0.149 0.000 2.183 140 D HA -0.053 4.590 4.640 0.005 0.000 0.203 140 D C 2.356 178.758 176.300 0.170 0.000 0.969 140 D CA 0.333 54.483 54.000 0.249 0.000 0.842 140 D CB -0.182 40.869 40.800 0.419 0.000 0.957 140 D HN 0.236 nan 8.370 nan 0.000 0.484 141 L N 0.684 121.885 121.223 -0.036 0.000 2.056 141 L HA -0.084 4.259 4.340 0.005 0.000 0.207 141 L C 2.120 178.932 176.870 -0.096 0.000 1.078 141 L CA 1.467 56.127 54.840 -0.301 0.000 0.749 141 L CB -0.457 41.222 42.059 -0.632 0.000 0.901 141 L HN -0.169 nan 8.230 nan 0.000 0.433 142 S N -0.457 115.223 115.700 -0.033 0.000 2.345 142 S HA -0.042 4.431 4.470 0.005 0.000 0.220 142 S C 1.636 176.271 174.600 0.058 0.000 1.031 142 S CA 1.183 59.391 58.200 0.013 0.000 0.996 142 S CB -0.702 62.519 63.200 0.034 0.000 0.882 142 S HN 0.636 nan 8.310 nan 0.000 0.445 143 G N 0.148 109.007 108.800 0.100 0.000 3.088 143 G HA2 0.333 4.296 3.960 0.005 0.000 0.217 143 G HA3 0.333 4.296 3.960 0.005 0.000 0.217 143 G C 1.148 176.131 174.900 0.138 0.000 1.159 143 G CA 0.440 45.605 45.100 0.108 0.000 0.760 143 G HN 0.509 nan 8.290 nan 0.000 0.550 144 G N 0.745 109.658 108.800 0.189 0.000 2.440 144 G HA2 -0.206 3.757 3.960 0.005 0.000 0.218 144 G HA3 -0.206 3.757 3.960 0.005 0.000 0.218 144 G C 1.762 176.781 174.900 0.200 0.000 1.154 144 G CA 0.769 46.058 45.100 0.314 0.000 0.767 144 G HN 0.348 nan 8.290 nan 0.000 0.552 145 Q N 0.261 120.129 119.800 0.113 0.000 2.050 145 Q HA -0.065 4.278 4.340 0.005 0.000 0.202 145 Q C 2.997 179.005 176.000 0.013 0.000 0.980 145 Q CA 1.151 56.989 55.803 0.057 0.000 0.840 145 Q CB -1.023 27.739 28.738 0.040 0.000 0.898 145 Q HN 0.399 nan 8.270 nan 0.000 0.424 146 V N 1.440 121.364 119.914 0.017 0.000 2.261 146 V HA -0.246 3.877 4.120 0.005 0.000 0.246 146 V C 2.508 178.581 176.094 -0.035 0.000 1.047 146 V CA 1.534 63.834 62.300 -0.001 0.000 1.015 146 V CB -0.702 31.129 31.823 0.015 0.000 0.642 146 V HN 0.264 nan 8.190 nan 0.000 0.446 147 L N -0.250 120.937 121.223 -0.060 0.000 2.131 147 L HA -0.172 4.171 4.340 0.005 0.000 0.210 147 L C 2.680 179.365 176.870 -0.309 0.000 1.092 147 L CA 1.381 56.129 54.840 -0.153 0.000 0.759 147 L CB -0.649 41.301 42.059 -0.181 0.000 0.903 147 L HN 0.290 nan 8.230 nan 0.000 0.435 148 K N 1.126 121.279 120.400 -0.412 0.000 2.057 148 K HA -0.218 4.105 4.320 0.005 0.000 0.206 148 K C 2.094 178.569 176.600 -0.209 0.000 1.050 148 K CA 1.530 57.522 56.287 -0.492 0.000 0.935 148 K CB -0.049 32.319 32.500 -0.219 0.000 0.715 148 K HN 0.207 nan 8.250 nan 0.000 0.439 149 K N 0.572 120.906 120.400 -0.110 0.000 2.057 149 K HA -0.087 4.236 4.320 0.005 0.000 0.207 149 K C 2.238 178.806 176.600 -0.052 0.000 1.049 149 K CA 1.219 57.469 56.287 -0.061 0.000 0.931 149 K CB -0.092 32.387 32.500 -0.034 0.000 0.714 149 K HN 0.102 nan 8.250 nan 0.000 0.440 150 I N 0.884 121.437 120.570 -0.028 0.000 2.202 150 I HA -0.234 3.939 4.170 0.005 0.000 0.242 150 I C 2.508 178.611 176.117 -0.024 0.000 1.091 150 I CA 1.132 62.440 61.300 0.013 0.000 1.368 150 I CB -0.391 37.678 38.000 0.114 0.000 1.058 150 I HN 0.252 nan 8.210 nan 0.000 0.410 151 A N 0.031 122.837 122.820 -0.023 0.000 1.933 151 A HA -0.288 4.035 4.320 0.005 0.000 0.218 151 A C 2.301 179.771 177.584 -0.191 0.000 1.175 151 A CA 1.777 53.711 52.037 -0.172 0.000 0.628 151 A CB -0.713 18.148 19.000 -0.231 0.000 0.814 151 A HN 0.488 nan 8.150 nan 0.000 0.444 152 Q N -0.436 119.287 119.800 -0.129 0.000 2.061 152 Q HA -0.240 4.103 4.340 0.005 0.000 0.204 152 Q C 2.175 178.131 176.000 -0.073 0.000 0.984 152 Q CA 2.152 57.903 55.803 -0.087 0.000 0.846 152 Q CB -0.143 28.555 28.738 -0.066 0.000 0.902 152 Q HN 0.707 nan 8.270 nan 0.000 0.421 153 K N -0.861 119.497 120.400 -0.070 0.000 2.155 153 K HA -0.062 4.261 4.320 0.005 0.000 0.203 153 K C 1.737 178.294 176.600 -0.072 0.000 1.052 153 K CA 1.004 57.256 56.287 -0.059 0.000 0.948 153 K CB -0.054 32.418 32.500 -0.048 0.000 0.728 153 K HN 0.225 nan 8.250 nan 0.000 0.448 154 A N 0.628 123.386 122.820 -0.104 0.000 1.975 154 A HA 0.071 4.394 4.320 0.005 0.000 0.215 154 A C 1.858 179.369 177.584 -0.121 0.000 1.170 154 A CA 0.579 52.539 52.037 -0.128 0.000 0.656 154 A CB -0.173 18.711 19.000 -0.194 0.000 0.821 154 A HN 0.272 nan 8.150 nan 0.000 0.449 155 L N -1.019 120.130 121.223 -0.123 0.000 2.446 155 L HA 0.049 4.392 4.340 0.005 0.000 0.219 155 L C -0.344 176.535 176.870 0.016 0.000 1.116 155 L CA 0.226 55.035 54.840 -0.053 0.000 0.844 155 L CB -0.560 41.470 42.059 -0.048 0.000 0.970 155 L HN 0.292 nan 8.230 nan 0.000 0.457 156 D N 1.214 121.608 120.400 -0.011 0.000 2.803 156 D HA -0.175 4.468 4.640 0.005 0.000 0.233 156 D C -0.192 176.121 176.300 0.022 0.000 1.182 156 D CA 0.552 54.551 54.000 -0.002 0.000 0.726 156 D CB -1.099 39.698 40.800 -0.005 0.000 0.987 156 D HN 0.169 nan 8.370 nan 0.000 0.412 157 L N 0.366 121.603 121.223 0.022 0.000 2.473 157 L HA 0.324 4.667 4.340 0.005 0.000 0.268 157 L C -0.727 176.146 176.870 0.004 0.000 1.215 157 L CA -1.406 53.450 54.840 0.027 0.000 0.823 157 L CB -0.243 41.795 42.059 -0.035 0.000 1.099 157 L HN 0.125 nan 8.230 nan 0.000 0.483 158 P HA 0.078 nan 4.420 nan 0.000 0.274 158 P C -0.509 176.774 177.300 -0.028 0.000 1.256 158 P CA -0.557 62.550 63.100 0.011 0.000 0.795 158 P CB 0.732 32.459 31.700 0.047 0.000 1.038 159 S N -1.514 114.169 115.700 -0.028 0.000 3.697 159 S HA 0.115 4.588 4.470 0.005 0.000 0.207 159 S C 0.802 175.371 174.600 -0.053 0.000 1.459 159 S CA -0.215 57.958 58.200 -0.046 0.000 1.122 159 S CB -1.442 61.739 63.200 -0.032 0.000 1.311 159 S HN 0.459 nan 8.310 nan 0.000 0.487 160 S N -0.143 115.510 115.700 -0.079 0.000 2.568 160 S HA 0.491 4.964 4.470 0.005 0.000 0.232 160 S C 1.415 175.934 174.600 -0.134 0.000 0.975 160 S CA -0.055 58.099 58.200 -0.076 0.000 0.949 160 S CB -0.354 62.841 63.200 -0.009 0.000 0.829 160 S HN 1.459 nan 8.310 nan 0.000 0.479 161 G N 1.444 110.146 108.800 -0.163 0.000 2.203 161 G HA2 -0.259 3.704 3.960 0.005 0.000 0.263 161 G HA3 -0.259 3.704 3.960 0.005 0.000 0.263 161 G C -0.269 174.496 174.900 -0.225 0.000 1.012 161 G CA 0.635 45.638 45.100 -0.161 0.000 0.749 161 G HN 0.793 nan 8.290 nan 0.000 0.512 162 E N -3.102 116.847 120.200 -0.418 0.000 2.458 162 E HA 0.680 5.033 4.350 0.005 0.000 0.278 162 E C 0.812 176.865 176.600 -0.912 0.000 1.004 162 E CA -0.823 55.275 56.400 -0.504 0.000 0.823 162 E CB 1.191 30.663 29.700 -0.380 0.000 1.396 162 E HN 1.403 nan 8.360 nan 0.000 0.463 163 G N -0.115 108.358 108.800 -0.545 0.000 2.253 163 G HA2 -0.216 3.747 3.960 0.005 0.000 0.209 163 G HA3 -0.216 3.747 3.960 0.005 0.000 0.209 163 G C 0.356 175.485 174.900 0.380 0.000 0.997 163 G CA 0.103 45.028 45.100 -0.291 0.000 0.640 163 G HN 0.352 nan 8.290 nan 0.000 0.496 164 L N 0.546 121.908 121.223 0.232 0.000 3.358 164 L HA 0.538 4.881 4.340 0.005 0.000 0.301 164 L C 2.294 179.349 176.870 0.307 0.000 1.276 164 L CA 0.426 55.542 54.840 0.460 0.000 1.028 164 L CB 0.520 42.831 42.059 0.420 0.000 1.421 164 L HN 0.244 nan 8.230 nan 0.000 0.604 165 A N 0.615 123.515 122.820 0.133 0.000 1.978 165 A HA -0.264 4.059 4.320 0.005 0.000 0.220 165 A C 1.982 179.515 177.584 -0.084 0.000 1.170 165 A CA 1.547 53.589 52.037 0.007 0.000 0.636 165 A CB -0.537 18.437 19.000 -0.044 0.000 0.810 165 A HN 0.498 nan 8.150 nan 0.000 0.448 166 F N -0.102 119.719 119.950 -0.215 0.000 2.192 166 F HA -0.187 4.342 4.527 0.004 0.000 0.301 166 F C 1.379 176.851 175.800 -0.546 0.000 1.079 166 F CA 1.415 59.131 58.000 -0.473 0.000 1.303 166 F CB -0.369 38.283 39.000 -0.580 0.000 1.024 166 F HN 0.207 nan 8.300 nan 0.000 0.494 167 F N 0.106 119.956 119.950 -0.167 0.000 2.802 167 F HA 0.114 4.645 4.527 0.005 0.000 0.300 167 F C 0.656 176.362 175.800 -0.157 0.000 1.168 167 F CA 0.480 58.380 58.000 -0.167 0.000 1.433 167 F CB -0.714 38.340 39.000 0.090 0.000 1.115 167 F HN -0.280 nan 8.300 nan 0.000 0.582 168 T N 0.146 114.612 114.554 -0.145 0.000 2.840 168 T HA 0.347 4.700 4.350 0.005 0.000 0.287 168 T C -0.842 173.712 174.700 -0.244 0.000 0.991 168 T CA -0.339 61.714 62.100 -0.078 0.000 0.964 168 T CB 0.696 69.542 68.868 -0.037 0.000 0.954 168 T HN -0.252 nan 8.240 nan 0.000 0.438 169 F N 5.527 125.346 119.950 -0.218 0.000 2.351 169 F HA 0.295 4.825 4.527 0.005 0.000 0.362 169 F C -0.993 174.686 175.800 -0.202 0.000 1.131 169 F CA -2.356 55.486 58.000 -0.263 0.000 1.187 169 F CB 1.156 39.970 39.000 -0.310 0.000 1.434 169 F HN 0.402 nan 8.300 nan 0.000 0.553 170 P HA -0.156 nan 4.420 nan 0.000 0.222 170 P C 0.192 177.469 177.300 -0.038 0.000 1.147 170 P CA 1.359 64.429 63.100 -0.049 0.000 0.790 170 P CB 0.224 31.884 31.700 -0.067 0.000 0.780 171 N N -0.523 118.148 118.700 -0.048 0.000 2.314 171 N HA 0.186 4.929 4.740 0.005 0.000 0.200 171 N C 0.162 175.620 175.510 -0.087 0.000 1.135 171 N CA -0.120 52.902 53.050 -0.046 0.000 0.835 171 N CB -0.002 38.471 38.487 -0.024 0.000 0.989 171 N HN 0.203 nan 8.380 nan 0.000 0.478 172 I N 0.569 121.075 120.570 -0.108 0.000 2.420 172 I HA 0.255 4.428 4.170 0.005 0.000 0.282 172 I C 0.694 176.766 176.117 -0.074 0.000 1.019 172 I CA -0.428 60.777 61.300 -0.158 0.000 1.130 172 I CB 1.682 39.479 38.000 -0.337 0.000 1.262 172 I HN 0.011 nan 8.210 nan 0.000 0.454 173 A N 3.967 126.766 122.820 -0.036 0.000 1.929 173 A HA -0.001 4.322 4.320 0.005 0.000 0.216 173 A C 1.149 178.724 177.584 -0.014 0.000 1.176 173 A CA 0.983 53.010 52.037 -0.017 0.000 0.628 173 A CB 0.095 19.093 19.000 -0.003 0.000 0.816 173 A HN 0.543 nan 8.150 nan 0.000 0.444 174 S N -1.889 113.805 115.700 -0.009 0.000 2.756 174 S HA 0.558 5.030 4.470 0.005 0.000 0.303 174 S C 0.685 175.285 174.600 0.001 0.000 1.135 174 S CA -0.005 58.193 58.200 -0.003 0.000 1.066 174 S CB 1.287 64.492 63.200 0.007 0.000 1.008 174 S HN 0.744 nan 8.310 nan 0.000 0.482 175 A N 4.144 126.948 122.820 -0.027 0.000 1.940 175 A HA -0.018 4.305 4.320 0.005 0.000 0.219 175 A C 2.065 179.654 177.584 0.008 0.000 1.176 175 A CA 2.441 54.454 52.037 -0.040 0.000 0.631 175 A CB -1.374 17.581 19.000 -0.075 0.000 0.814 175 A HN 0.781 nan 8.150 nan 0.000 0.446 176 T N 0.050 114.605 114.554 0.002 0.000 2.708 176 T HA -0.146 4.207 4.350 0.005 0.000 0.266 176 T C 1.928 176.630 174.700 0.004 0.000 1.037 176 T CA 1.811 63.913 62.100 0.003 0.000 1.146 176 T CB -0.207 68.661 68.868 0.000 0.000 0.865 176 T HN 0.567 nan 8.240 nan 0.000 0.435 177 K N 0.057 120.464 120.400 0.011 0.000 2.097 177 K HA 0.007 4.330 4.320 0.005 0.000 0.205 177 K C 2.009 178.600 176.600 -0.015 0.000 1.050 177 K CA 0.956 57.243 56.287 0.000 0.000 0.938 177 K CB -0.287 32.219 32.500 0.011 0.000 0.718 177 K HN 0.267 nan 8.250 nan 0.000 0.442 178 F N 2.546 122.426 119.950 -0.118 0.000 2.113 178 F HA -0.147 4.383 4.527 0.005 0.000 0.297 178 F C 1.843 177.553 175.800 -0.149 0.000 1.103 178 F CA 1.515 59.409 58.000 -0.177 0.000 1.248 178 F CB 0.055 38.912 39.000 -0.239 0.000 0.999 178 F HN -0.182 nan 8.300 nan 0.000 0.475 179 K N -0.141 120.209 120.400 -0.084 0.000 2.147 179 K HA -0.213 4.110 4.320 0.005 0.000 0.205 179 K C 2.068 178.605 176.600 -0.105 0.000 1.049 179 K CA 1.706 57.934 56.287 -0.097 0.000 0.936 179 K CB -0.285 32.213 32.500 -0.003 0.000 0.722 179 K HN 0.472 nan 8.250 nan 0.000 0.446 180 Q N 0.437 120.176 119.800 -0.101 0.000 2.084 180 Q HA -0.163 4.180 4.340 0.005 0.000 0.202 180 Q C 2.158 178.085 176.000 -0.122 0.000 0.978 180 Q CA 1.071 56.828 55.803 -0.077 0.000 0.844 180 Q CB -0.106 28.599 28.738 -0.055 0.000 0.898 180 Q HN 0.187 nan 8.270 nan 0.000 0.426 181 L N -0.558 120.529 121.223 -0.226 0.000 2.072 181 L HA -0.158 4.185 4.340 0.005 0.000 0.205 181 L C 2.091 178.790 176.870 -0.286 0.000 1.079 181 L CA 1.668 56.352 54.840 -0.260 0.000 0.752 181 L CB -0.658 41.183 42.059 -0.363 0.000 0.906 181 L HN 0.145 nan 8.230 nan 0.000 0.436 182 Y N 0.484 120.421 120.300 -0.606 0.000 2.128 182 Y HA -0.251 4.302 4.550 0.004 0.000 0.284 182 Y C 2.710 178.528 175.900 -0.137 0.000 1.154 182 Y CA 1.963 59.803 58.100 -0.434 0.000 1.149 182 Y CB -0.099 38.057 38.460 -0.508 0.000 0.976 182 Y HN 0.152 nan 8.280 nan 0.000 0.505 183 R N -1.095 119.422 120.500 0.028 0.000 2.081 183 R HA -0.181 4.162 4.340 0.005 0.000 0.235 183 R C 2.658 178.928 176.300 -0.050 0.000 1.131 183 R CA 1.404 57.521 56.100 0.028 0.000 0.960 183 R CB -0.761 29.569 30.300 0.050 0.000 0.856 183 R HN 0.263 nan 8.270 nan 0.000 0.436 184 S N 0.469 116.129 115.700 -0.066 0.000 2.370 184 S HA -0.129 4.344 4.470 0.005 0.000 0.226 184 S C 1.979 176.532 174.600 -0.079 0.000 1.033 184 S CA 1.114 59.277 58.200 -0.062 0.000 1.011 184 S CB -0.005 63.162 63.200 -0.055 0.000 0.852 184 S HN 0.188 nan 8.310 nan 0.000 0.457 185 R N 0.525 120.960 120.500 -0.110 0.000 2.115 185 R HA 0.110 4.453 4.340 0.005 0.000 0.230 185 R C 2.343 178.538 176.300 -0.176 0.000 1.111 185 R CA 1.101 57.125 56.100 -0.126 0.000 0.976 185 R CB -0.849 29.388 30.300 -0.104 0.000 0.870 185 R HN 0.535 nan 8.270 nan 0.000 0.445 186 M N 0.710 120.183 119.600 -0.213 0.000 2.132 186 M HA -0.124 4.359 4.480 0.005 0.000 0.263 186 M C 1.226 177.464 176.300 -0.104 0.000 1.065 186 M CA 1.367 56.562 55.300 -0.175 0.000 1.122 186 M CB -0.304 32.221 32.600 -0.125 0.000 1.365 186 M HN 0.033 nan 8.290 nan 0.000 0.411 187 N N 0.172 118.823 118.700 -0.080 0.000 2.512 187 N HA -0.062 4.681 4.740 0.005 0.000 0.183 187 N C 1.651 177.130 175.510 -0.051 0.000 1.073 187 N CA 1.398 54.414 53.050 -0.056 0.000 0.911 187 N CB -0.251 38.210 38.487 -0.043 0.000 0.964 187 N HN 0.390 nan 8.380 nan 0.000 0.447 188 S N -0.472 115.191 115.700 -0.062 0.000 2.528 188 S HA 0.105 4.577 4.470 0.005 0.000 0.219 188 S C 0.715 175.285 174.600 -0.051 0.000 0.985 188 S CA -0.359 57.810 58.200 -0.051 0.000 0.914 188 S CB -0.064 63.105 63.200 -0.053 0.000 0.776 188 S HN 0.008 nan 8.310 nan 0.000 0.526 189 L N 3.026 124.212 121.223 -0.062 0.000 2.499 189 L HA 0.278 4.621 4.340 0.005 0.000 0.273 189 L C 0.070 176.922 176.870 -0.031 0.000 1.195 189 L CA 0.695 55.504 54.840 -0.051 0.000 0.882 189 L CB 0.240 42.264 42.059 -0.058 0.000 1.133 189 L HN 0.301 nan 8.230 nan 0.000 0.483 190 E N 6.472 126.660 120.200 -0.020 0.000 2.166 190 E HA 0.626 4.979 4.350 0.005 0.000 0.275 190 E C -0.666 175.932 176.600 -0.003 0.000 0.941 190 E CA -0.442 55.951 56.400 -0.012 0.000 0.784 190 E CB 1.683 31.377 29.700 -0.011 0.000 1.115 190 E HN 0.588 nan 8.360 nan 0.000 0.399 191 M N -0.880 118.719 119.600 -0.002 0.000 2.603 191 M HA 0.391 4.874 4.480 0.005 0.000 0.275 191 M C -0.336 175.966 176.300 0.002 0.000 1.226 191 M CA -1.125 54.178 55.300 0.004 0.000 0.870 191 M CB 1.647 34.252 32.600 0.008 0.000 1.716 191 M HN 0.330 nan 8.290 nan 0.000 0.482 192 T N -1.443 113.115 114.554 0.005 0.000 2.898 192 T HA 0.330 4.683 4.350 0.005 0.000 0.301 192 T C -1.688 173.014 174.700 0.003 0.000 1.049 192 T CA -0.964 61.138 62.100 0.004 0.000 1.095 192 T CB 0.157 69.028 68.868 0.006 0.000 0.976 192 T HN 0.667 nan 8.240 nan 0.000 0.539 193 P HA -0.142 nan 4.420 nan 0.000 0.218 193 P C 1.527 178.828 177.300 0.002 0.000 1.148 193 P CA 1.462 64.561 63.100 -0.001 0.000 0.822 193 P CB -0.280 31.419 31.700 -0.001 0.000 0.784 194 A N 0.099 122.921 122.820 0.004 0.000 1.873 194 A HA -0.099 4.224 4.320 0.005 0.000 0.215 194 A C 2.518 180.107 177.584 0.009 0.000 1.186 194 A CA 1.798 53.838 52.037 0.006 0.000 0.616 194 A CB -1.574 17.430 19.000 0.007 0.000 0.823 194 A HN 0.068 nan 8.150 nan 0.000 0.442 195 V N 0.179 120.100 119.914 0.011 0.000 2.343 195 V HA -0.249 3.874 4.120 0.005 0.000 0.247 195 V C 2.659 178.761 176.094 0.015 0.000 1.051 195 V CA 2.286 64.596 62.300 0.017 0.000 1.036 195 V CB -0.838 30.997 31.823 0.021 0.000 0.654 195 V HN 0.706 nan 8.190 nan 0.000 0.451 196 R N 0.092 120.596 120.500 0.007 0.000 2.096 196 R HA -0.253 4.090 4.340 0.005 0.000 0.235 196 R C 2.317 178.616 176.300 -0.002 0.000 1.127 196 R CA 1.980 58.080 56.100 0.000 0.000 0.968 196 R CB -0.241 30.055 30.300 -0.006 0.000 0.861 196 R HN 0.507 nan 8.270 nan 0.000 0.440 197 Q N 0.585 120.385 119.800 0.001 0.000 2.119 197 Q HA -0.083 4.260 4.340 0.005 0.000 0.201 197 Q C 1.836 177.839 176.000 0.005 0.000 0.972 197 Q CA 1.667 57.470 55.803 0.000 0.000 0.847 197 Q CB 0.032 28.771 28.738 0.002 0.000 0.903 197 Q HN 0.323 nan 8.270 nan 0.000 0.433 198 R N -0.855 119.651 120.500 0.011 0.000 2.115 198 R HA -0.027 4.316 4.340 0.005 0.000 0.226 198 R C 2.202 178.513 176.300 0.019 0.000 1.100 198 R CA 1.143 57.253 56.100 0.017 0.000 0.980 198 R CB -0.194 30.121 30.300 0.024 0.000 0.875 198 R HN 0.162 nan 8.270 nan 0.000 0.445 199 V N 1.515 121.440 119.914 0.018 0.000 2.295 199 V HA -0.250 3.873 4.120 0.005 0.000 0.246 199 V C 2.304 178.398 176.094 -0.000 0.000 1.049 199 V CA 1.474 63.785 62.300 0.018 0.000 1.024 199 V CB -0.344 31.488 31.823 0.015 0.000 0.648 199 V HN 0.243 nan 8.190 nan 0.000 0.447 200 I N 0.002 120.567 120.570 -0.009 0.000 2.286 200 I HA -0.200 3.973 4.170 0.005 0.000 0.248 200 I C 2.546 178.666 176.117 0.005 0.000 1.115 200 I CA 1.656 62.949 61.300 -0.012 0.000 1.392 200 I CB -1.086 36.904 38.000 -0.016 0.000 1.065 200 I HN 0.391 nan 8.210 nan 0.000 0.418 201 E N 1.055 121.259 120.200 0.007 0.000 2.072 201 E HA -0.250 4.103 4.350 0.005 0.000 0.191 201 E C 2.031 178.637 176.600 0.010 0.000 0.985 201 E CA 1.183 57.590 56.400 0.011 0.000 0.801 201 E CB -0.038 29.669 29.700 0.011 0.000 0.750 201 E HN 0.279 nan 8.360 nan 0.000 0.452 202 E N -0.235 119.965 120.200 0.000 0.000 2.153 202 E HA -0.081 4.272 4.350 0.005 0.000 0.194 202 E C 1.720 178.261 176.600 -0.098 0.000 0.988 202 E CA 1.175 57.553 56.400 -0.038 0.000 0.811 202 E CB -0.368 29.317 29.700 -0.024 0.000 0.746 202 E HN 0.302 nan 8.360 nan 0.000 0.466 203 A N 0.718 123.529 122.820 -0.015 0.000 1.933 203 A HA -0.209 4.114 4.320 0.005 0.000 0.218 203 A C 2.007 179.720 177.584 0.216 0.000 1.175 203 A CA 1.722 53.814 52.037 0.092 0.000 0.628 203 A CB -0.358 18.738 19.000 0.159 0.000 0.814 203 A HN 0.184 nan 8.150 nan 0.000 0.444 204 K N -0.992 119.494 120.400 0.144 0.000 2.097 204 K HA -0.071 4.252 4.320 0.005 0.000 0.205 204 K C 2.052 178.722 176.600 0.116 0.000 1.050 204 K CA 1.596 57.975 56.287 0.154 0.000 0.938 204 K CB -0.366 32.170 32.500 0.060 0.000 0.718 204 K HN 0.435 nan 8.250 nan 0.000 0.442 205 T N 1.243 115.816 114.554 0.031 0.000 2.788 205 T HA -0.151 4.202 4.350 0.005 0.000 0.268 205 T C 1.977 176.631 174.700 -0.076 0.000 1.044 205 T CA 1.354 63.445 62.100 -0.016 0.000 1.139 205 T CB -0.230 68.630 68.868 -0.013 0.000 0.867 205 T HN 0.327 nan 8.240 nan 0.000 0.454 206 A N 0.870 123.613 122.820 -0.127 0.000 1.883 206 A HA -0.050 4.273 4.320 0.005 0.000 0.217 206 A C 1.981 179.401 177.584 -0.274 0.000 1.186 206 A CA 1.452 53.340 52.037 -0.249 0.000 0.624 206 A CB -1.056 17.752 19.000 -0.319 0.000 0.822 206 A HN 0.469 nan 8.150 nan 0.000 0.444 207 F N -0.038 119.844 119.950 -0.114 0.000 2.134 207 F HA -0.122 4.408 4.527 0.006 0.000 0.299 207 F C 2.158 177.880 175.800 -0.129 0.000 1.097 207 F CA 1.481 59.430 58.000 -0.086 0.000 1.264 207 F CB -0.392 38.601 39.000 -0.011 0.000 1.001 207 F HN 0.095 nan 8.300 nan 0.000 0.479 208 L N -0.622 120.637 121.223 0.060 0.000 2.083 208 L HA -0.244 4.099 4.340 0.005 0.000 0.209 208 L C 2.322 179.107 176.870 -0.142 0.000 1.083 208 L CA 1.050 55.877 54.840 -0.021 0.000 0.752 208 L CB -0.704 41.345 42.059 -0.017 0.000 0.899 208 L HN 0.192 nan 8.230 nan 0.000 0.433 209 L N -0.510 120.547 121.223 -0.276 0.000 2.141 209 L HA -0.192 4.151 4.340 0.005 0.000 0.209 209 L C 2.363 178.964 176.870 -0.449 0.000 1.094 209 L CA 0.995 55.569 54.840 -0.444 0.000 0.763 209 L CB -0.519 41.032 42.059 -0.847 0.000 0.908 209 L HN 0.383 nan 8.230 nan 0.000 0.437 210 N N 0.147 118.578 118.700 -0.447 0.000 2.216 210 N HA -0.088 4.655 4.740 0.005 0.000 0.183 210 N C 1.949 177.045 175.510 -0.691 0.000 1.017 210 N CA 1.237 53.962 53.050 -0.542 0.000 0.861 210 N CB 0.047 38.264 38.487 -0.449 0.000 0.986 210 N HN 0.327 nan 8.380 nan 0.000 0.428 211 I N 1.818 122.222 120.570 -0.276 0.000 2.179 211 I HA -0.279 3.894 4.170 0.005 0.000 0.242 211 I C 2.353 178.434 176.117 -0.060 0.000 1.088 211 I CA 1.185 62.460 61.300 -0.042 0.000 1.357 211 I CB -0.279 37.762 38.000 0.068 0.000 1.051 211 I HN 0.121 nan 8.210 nan 0.000 0.409 212 Q N 0.143 119.877 119.800 -0.109 0.000 2.135 212 Q HA -0.243 4.100 4.340 0.005 0.000 0.204 212 Q C 2.283 178.225 176.000 -0.096 0.000 0.981 212 Q CA 1.419 57.175 55.803 -0.078 0.000 0.856 212 Q CB -0.246 28.436 28.738 -0.092 0.000 0.902 212 Q HN 0.397 nan 8.270 nan 0.000 0.425 213 L N -0.104 120.999 121.223 -0.199 0.000 2.017 213 L HA -0.150 4.193 4.340 0.005 0.000 0.208 213 L C 1.824 178.621 176.870 -0.120 0.000 1.073 213 L CA 1.703 56.424 54.840 -0.198 0.000 0.745 213 L CB -0.475 41.413 42.059 -0.284 0.000 0.894 213 L HN 0.061 nan 8.230 nan 0.000 0.432 214 F N 0.583 120.497 119.950 -0.060 0.000 2.134 214 F HA -0.157 4.373 4.527 0.005 0.000 0.299 214 F C 2.501 178.292 175.800 -0.015 0.000 1.097 214 F CA 1.409 59.369 58.000 -0.068 0.000 1.264 214 F CB -1.133 37.908 39.000 0.068 0.000 1.001 214 F HN 0.247 nan 8.300 nan 0.000 0.479 215 E N -0.156 120.160 120.200 0.194 0.000 2.110 215 E HA -0.231 4.122 4.350 0.005 0.000 0.193 215 E C 2.123 178.770 176.600 0.080 0.000 0.988 215 E CA 1.205 57.684 56.400 0.131 0.000 0.804 215 E CB -0.307 29.447 29.700 0.089 0.000 0.745 215 E HN 0.523 nan 8.360 nan 0.000 0.458 216 E N 1.111 121.331 120.200 0.033 0.000 2.047 216 E HA -0.168 4.185 4.350 0.005 0.000 0.191 216 E C 2.212 178.820 176.600 0.015 0.000 0.987 216 E CA 0.599 57.004 56.400 0.008 0.000 0.799 216 E CB 0.035 29.717 29.700 -0.030 0.000 0.752 216 E HN 0.206 nan 8.360 nan 0.000 0.449 217 L N 0.684 121.890 121.223 -0.030 0.000 2.079 217 L HA -0.217 4.126 4.340 0.005 0.000 0.210 217 L C 2.815 179.724 176.870 0.066 0.000 1.081 217 L CA 1.216 56.011 54.840 -0.074 0.000 0.752 217 L CB -0.505 41.319 42.059 -0.391 0.000 0.896 217 L HN 0.226 nan 8.230 nan 0.000 0.433 218 Q N 0.573 120.459 119.800 0.142 0.000 2.124 218 Q HA -0.248 4.094 4.340 0.005 0.000 0.202 218 Q C 1.974 178.071 176.000 0.161 0.000 0.977 218 Q CA 1.783 57.723 55.803 0.229 0.000 0.850 218 Q CB -0.054 28.823 28.738 0.232 0.000 0.901 218 Q HN 0.349 nan 8.270 nan 0.000 0.429 219 E N -0.293 119.981 120.200 0.124 0.000 2.072 219 E HA -0.107 4.246 4.350 0.005 0.000 0.191 219 E C 1.777 178.483 176.600 0.175 0.000 0.985 219 E CA 1.168 57.640 56.400 0.120 0.000 0.801 219 E CB -0.374 29.370 29.700 0.073 0.000 0.750 219 E HN 0.492 nan 8.360 nan 0.000 0.452 220 L N -0.120 121.193 121.223 0.150 0.000 2.131 220 L HA -0.128 4.215 4.340 0.005 0.000 0.210 220 L C 2.252 179.234 176.870 0.187 0.000 1.092 220 L CA 0.817 55.772 54.840 0.190 0.000 0.759 220 L CB -0.260 41.868 42.059 0.116 0.000 0.903 220 L HN 0.214 nan 8.230 nan 0.000 0.435 221 L N -1.171 120.139 121.223 0.144 0.000 2.375 221 L HA -0.025 4.318 4.340 0.005 0.000 0.215 221 L C 1.998 178.894 176.870 0.043 0.000 1.108 221 L CA 1.178 56.073 54.840 0.092 0.000 0.830 221 L CB -0.261 41.885 42.059 0.145 0.000 0.959 221 L HN 0.366 nan 8.230 nan 0.000 0.457 222 T N -6.066 108.543 114.554 0.091 0.000 3.058 222 T HA 0.199 4.552 4.350 0.005 0.000 0.278 222 T C 0.488 175.269 174.700 0.135 0.000 0.974 222 T CA -0.431 61.709 62.100 0.067 0.000 0.893 222 T CB -0.106 68.808 68.868 0.077 0.000 1.138 222 T HN 0.251 nan 8.240 nan 0.000 0.529 223 H N 0.000 119.093 119.070 0.039 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.066 56.048 0.030 0.000 1.023 223 H CB 0.000 29.777 29.762 0.026 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496