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 1ozw_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 0.000 177.288 177.300 -0.019 0.000 1.155 10 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 10 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 11 Q N 0.082 119.871 119.800 -0.018 0.000 2.020 11 Q HA 0.020 4.363 4.340 0.005 0.000 0.198 11 Q C -0.013 175.973 176.000 -0.023 0.000 0.974 11 Q CA 1.617 57.409 55.803 -0.018 0.000 0.829 11 Q CB -0.052 28.677 28.738 -0.015 0.000 0.894 11 Q HN 0.467 nan 8.270 nan 0.000 0.433 12 D N 0.342 120.728 120.400 -0.024 0.000 2.389 12 D HA -0.035 4.608 4.640 0.005 0.000 0.247 12 D C 1.082 177.357 176.300 -0.042 0.000 1.128 12 D CA -0.087 53.895 54.000 -0.031 0.000 0.884 12 D CB 1.247 42.031 40.800 -0.027 0.000 1.194 12 D HN 0.128 nan 8.370 nan 0.000 0.441 13 L N 3.446 124.638 121.223 -0.052 0.000 2.042 13 L HA -0.264 4.079 4.340 0.005 0.000 0.210 13 L C 2.304 179.112 176.870 -0.103 0.000 1.076 13 L CA 1.997 56.793 54.840 -0.074 0.000 0.749 13 L CB -0.797 41.217 42.059 -0.075 0.000 0.893 13 L HN 0.496 nan 8.230 nan 0.000 0.432 14 S N -1.566 114.087 115.700 -0.079 0.000 2.370 14 S HA -0.190 4.283 4.470 0.005 0.000 0.226 14 S C 1.852 176.423 174.600 -0.048 0.000 1.033 14 S CA 1.235 59.395 58.200 -0.066 0.000 1.011 14 S CB -0.642 62.559 63.200 0.002 0.000 0.852 14 S HN 0.549 nan 8.310 nan 0.000 0.457 15 E N 1.655 121.837 120.200 -0.031 0.000 2.158 15 E HA 0.156 4.509 4.350 0.005 0.000 0.191 15 E C 2.394 178.975 176.600 -0.031 0.000 0.982 15 E CA 0.980 57.371 56.400 -0.016 0.000 0.823 15 E CB -0.573 29.120 29.700 -0.011 0.000 0.766 15 E HN 0.664 nan 8.360 nan 0.000 0.468 16 A N 1.022 123.811 122.820 -0.052 0.000 1.930 16 A HA -0.096 4.227 4.320 0.005 0.000 0.217 16 A C 2.331 179.873 177.584 -0.071 0.000 1.175 16 A CA 0.824 52.829 52.037 -0.053 0.000 0.627 16 A CB -0.560 18.408 19.000 -0.054 0.000 0.815 16 A HN 0.158 nan 8.150 nan 0.000 0.443 17 L N -0.668 120.473 121.223 -0.137 0.000 2.027 17 L HA -0.172 4.171 4.340 0.005 0.000 0.206 17 L C 2.637 179.481 176.870 -0.044 0.000 1.074 17 L CA 1.905 56.624 54.840 -0.203 0.000 0.745 17 L CB -0.387 41.289 42.059 -0.639 0.000 0.898 17 L HN 0.453 nan 8.230 nan 0.000 0.433 18 K N 0.124 120.535 120.400 0.018 0.000 2.097 18 K HA -0.250 4.073 4.320 0.005 0.000 0.206 18 K C 2.077 178.701 176.600 0.039 0.000 1.049 18 K CA 1.595 57.959 56.287 0.128 0.000 0.933 18 K CB 0.125 32.701 32.500 0.127 0.000 0.717 18 K HN 0.067 nan 8.250 nan 0.000 0.442 19 E N 0.501 120.703 120.200 0.004 0.000 2.072 19 E HA -0.038 4.315 4.350 0.005 0.000 0.190 19 E C 1.569 178.154 176.600 -0.026 0.000 0.982 19 E CA 1.438 57.830 56.400 -0.014 0.000 0.803 19 E CB -0.198 29.492 29.700 -0.016 0.000 0.755 19 E HN 0.361 nan 8.360 nan 0.000 0.453 20 A N -0.297 122.507 122.820 -0.026 0.000 2.121 20 A HA -0.070 4.253 4.320 0.005 0.000 0.218 20 A C 2.057 179.610 177.584 -0.052 0.000 1.154 20 A CA 1.851 53.870 52.037 -0.031 0.000 0.679 20 A CB -0.665 18.320 19.000 -0.025 0.000 0.795 20 A HN 0.385 nan 8.150 nan 0.000 0.458 21 T N -3.905 110.609 114.554 -0.067 0.000 3.134 21 T HA 0.235 4.588 4.350 0.005 0.000 0.260 21 T C 1.311 175.845 174.700 -0.277 0.000 1.027 21 T CA 0.416 62.388 62.100 -0.214 0.000 0.913 21 T CB 0.153 68.892 68.868 -0.214 0.000 1.046 21 T HN 0.405 nan 8.240 nan 0.000 0.553 22 K N 1.757 122.077 120.400 -0.133 0.000 2.097 22 K HA -0.166 4.157 4.320 0.005 0.000 0.206 22 K C 2.407 178.956 176.600 -0.085 0.000 1.049 22 K CA 1.736 57.962 56.287 -0.103 0.000 0.933 22 K CB 0.048 32.509 32.500 -0.065 0.000 0.717 22 K HN 0.524 nan 8.250 nan 0.000 0.442 23 E N 0.921 121.068 120.200 -0.088 0.000 2.046 23 E HA -0.139 4.214 4.350 0.005 0.000 0.190 23 E C 1.991 178.552 176.600 -0.065 0.000 0.982 23 E CA 1.775 58.142 56.400 -0.055 0.000 0.800 23 E CB -0.925 28.750 29.700 -0.042 0.000 0.756 23 E HN 0.260 nan 8.360 nan 0.000 0.449 24 V N -0.299 119.527 119.914 -0.146 0.000 2.626 24 V HA -0.180 3.943 4.120 0.005 0.000 0.252 24 V C 2.702 178.705 176.094 -0.151 0.000 1.067 24 V CA 1.952 64.166 62.300 -0.142 0.000 1.081 24 V CB -1.141 30.575 31.823 -0.179 0.000 0.686 24 V HN 0.271 nan 8.190 nan 0.000 0.468 25 H N 1.384 120.203 119.070 -0.419 0.000 2.389 25 H HA -0.089 4.470 4.556 0.005 0.000 0.299 25 H C 2.195 177.539 175.328 0.027 0.000 1.081 25 H CA 2.196 58.136 56.048 -0.180 0.000 1.345 25 H CB -0.238 29.402 29.762 -0.204 0.000 1.393 25 H HN 0.506 nan 8.280 nan 0.000 0.520 26 T N 0.946 115.607 114.554 0.178 0.000 2.777 26 T HA -0.121 4.232 4.350 0.005 0.000 0.266 26 T C 2.084 176.848 174.700 0.107 0.000 1.040 26 T CA 1.280 63.469 62.100 0.149 0.000 1.141 26 T CB -0.074 68.841 68.868 0.077 0.000 0.868 26 T HN 0.463 nan 8.240 nan 0.000 0.444 27 Q N 0.649 120.499 119.800 0.083 0.000 2.124 27 Q HA -0.032 4.311 4.340 0.005 0.000 0.202 27 Q C 2.718 178.795 176.000 0.129 0.000 0.977 27 Q CA 1.400 57.257 55.803 0.089 0.000 0.850 27 Q CB -0.323 28.461 28.738 0.076 0.000 0.901 27 Q HN 0.556 nan 8.270 nan 0.000 0.429 28 A N 1.363 124.279 122.820 0.160 0.000 1.902 28 A HA -0.232 4.091 4.320 0.005 0.000 0.217 28 A C 1.827 179.483 177.584 0.120 0.000 1.181 28 A CA 1.501 53.682 52.037 0.239 0.000 0.623 28 A CB -0.390 18.781 19.000 0.285 0.000 0.818 28 A HN 0.337 nan 8.150 nan 0.000 0.443 29 E N 0.051 120.295 120.200 0.073 0.000 2.110 29 E HA -0.148 4.205 4.350 0.005 0.000 0.193 29 E C 1.223 177.844 176.600 0.034 0.000 0.988 29 E CA 1.036 57.464 56.400 0.047 0.000 0.804 29 E CB -0.210 29.556 29.700 0.111 0.000 0.745 29 E HN 0.546 nan 8.360 nan 0.000 0.458 30 N N 0.811 119.546 118.700 0.059 0.000 2.515 30 N HA 0.004 4.747 4.740 0.005 0.000 0.185 30 N C 0.123 175.665 175.510 0.053 0.000 1.109 30 N CA 0.289 53.370 53.050 0.052 0.000 0.903 30 N CB 0.036 38.558 38.487 0.058 0.000 0.969 30 N HN 0.017 nan 8.380 nan 0.000 0.450 31 A N 1.367 124.225 122.820 0.064 0.000 2.561 31 A HA -0.070 4.253 4.320 0.005 0.000 0.251 31 A C 1.454 179.072 177.584 0.056 0.000 1.062 31 A CA -0.073 52.020 52.037 0.093 0.000 0.761 31 A CB -0.002 19.085 19.000 0.146 0.000 0.986 31 A HN 0.337 nan 8.150 nan 0.000 0.510 32 E N 2.235 122.489 120.200 0.091 0.000 2.108 32 E HA -0.282 4.071 4.350 0.005 0.000 0.203 32 E C 1.312 177.957 176.600 0.076 0.000 1.022 32 E CA 2.143 58.590 56.400 0.078 0.000 0.823 32 E CB -0.204 29.554 29.700 0.096 0.000 0.744 32 E HN 0.870 nan 8.360 nan 0.000 0.456 33 F N 0.213 120.156 119.950 -0.011 0.000 2.134 33 F HA -0.187 4.343 4.527 0.005 0.000 0.299 33 F C 2.170 177.921 175.800 -0.082 0.000 1.097 33 F CA 1.323 59.315 58.000 -0.014 0.000 1.264 33 F CB -0.036 38.986 39.000 0.037 0.000 1.001 33 F HN 0.085 nan 8.300 nan 0.000 0.479 34 M N -0.070 119.478 119.600 -0.087 0.000 2.254 34 M HA -0.096 4.387 4.480 0.005 0.000 0.265 34 M C 2.212 178.460 176.300 -0.085 0.000 1.066 34 M CA 1.369 56.543 55.300 -0.210 0.000 1.123 34 M CB -0.959 31.373 32.600 -0.446 0.000 1.388 34 M HN 0.161 nan 8.290 nan 0.000 0.425 35 R N 0.007 120.472 120.500 -0.058 0.000 2.081 35 R HA -0.102 4.241 4.340 0.005 0.000 0.235 35 R C 1.826 178.107 176.300 -0.033 0.000 1.131 35 R CA 1.160 57.246 56.100 -0.024 0.000 0.960 35 R CB -0.314 29.980 30.300 -0.009 0.000 0.856 35 R HN 0.454 nan 8.270 nan 0.000 0.436 36 N N 0.274 118.925 118.700 -0.082 0.000 2.188 36 N HA -0.152 4.591 4.740 0.005 0.000 0.184 36 N C 1.531 176.967 175.510 -0.123 0.000 1.018 36 N CA 0.959 53.936 53.050 -0.122 0.000 0.858 36 N CB -0.259 38.112 38.487 -0.192 0.000 0.989 36 N HN 0.090 nan 8.380 nan 0.000 0.426 37 F N 2.234 122.004 119.950 -0.301 0.000 2.060 37 F HA -0.090 4.440 4.527 0.005 0.000 0.295 37 F C 2.604 178.333 175.800 -0.118 0.000 1.120 37 F CA 1.380 59.241 58.000 -0.232 0.000 1.205 37 F CB -0.597 38.269 39.000 -0.224 0.000 0.986 37 F HN 0.014 nan 8.300 nan 0.000 0.470 38 Q N 0.230 120.195 119.800 0.276 0.000 2.291 38 Q HA -0.247 4.096 4.340 0.005 0.000 0.206 38 Q C 1.805 177.853 176.000 0.081 0.000 0.976 38 Q CA 1.429 57.334 55.803 0.171 0.000 0.875 38 Q CB -0.200 28.584 28.738 0.077 0.000 0.927 38 Q HN 0.377 nan 8.270 nan 0.000 0.450 39 K N -1.061 119.357 120.400 0.031 0.000 2.458 39 K HA 0.044 4.367 4.320 0.005 0.000 0.194 39 K C 0.468 177.042 176.600 -0.042 0.000 1.024 39 K CA 0.612 56.894 56.287 -0.009 0.000 1.108 39 K CB 0.054 32.541 32.500 -0.023 0.000 0.846 39 K HN 0.362 nan 8.250 nan 0.000 0.518 40 G N 1.562 110.326 108.800 -0.060 0.000 2.179 40 G HA2 -0.295 3.668 3.960 0.005 0.000 0.257 40 G HA3 -0.295 3.668 3.960 0.005 0.000 0.257 40 G C 0.053 174.852 174.900 -0.169 0.000 1.010 40 G CA 0.414 45.438 45.100 -0.127 0.000 0.736 40 G HN 0.549 nan 8.290 nan 0.000 0.513 41 Q N -0.644 119.047 119.800 -0.181 0.000 2.225 41 Q HA 0.434 4.777 4.340 0.005 0.000 0.259 41 Q C 0.479 176.332 176.000 -0.245 0.000 0.872 41 Q CA -0.199 55.499 55.803 -0.175 0.000 1.042 41 Q CB 1.488 30.149 28.738 -0.128 0.000 1.142 41 Q HN 0.408 nan 8.270 nan 0.000 0.463 42 V N 1.461 121.161 119.914 -0.357 0.000 2.509 42 V HA 0.303 4.426 4.120 0.005 0.000 0.284 42 V C 0.290 176.228 176.094 -0.260 0.000 1.047 42 V CA -0.049 62.002 62.300 -0.415 0.000 0.952 42 V CB 1.484 32.828 31.823 -0.798 0.000 0.988 42 V HN 0.450 nan 8.190 nan 0.000 0.469 43 T N 3.775 118.238 114.554 -0.151 0.000 2.912 43 T HA 0.444 4.797 4.350 0.005 0.000 0.280 43 T C 1.089 175.762 174.700 -0.044 0.000 0.989 43 T CA -0.542 61.509 62.100 -0.081 0.000 0.995 43 T CB 1.159 70.006 68.868 -0.036 0.000 1.077 43 T HN 0.656 nan 8.240 nan 0.000 0.531 44 R N 0.190 120.681 120.500 -0.016 0.000 2.092 44 R HA -0.067 4.276 4.340 0.005 0.000 0.231 44 R C 1.812 178.109 176.300 -0.006 0.000 1.119 44 R CA 1.665 57.769 56.100 0.006 0.000 0.970 44 R CB -0.324 30.049 30.300 0.122 0.000 0.864 44 R HN 0.688 nan 8.270 nan 0.000 0.440 45 D N -0.239 120.173 120.400 0.019 0.000 2.117 45 D HA -0.103 4.540 4.640 0.005 0.000 0.197 45 D C 1.897 178.243 176.300 0.076 0.000 0.987 45 D CA 1.556 55.574 54.000 0.030 0.000 0.829 45 D CB -0.369 40.455 40.800 0.041 0.000 0.961 45 D HN 0.375 nan 8.370 nan 0.000 0.460 46 G N 0.186 109.058 108.800 0.120 0.000 2.402 46 G HA2 -0.253 3.710 3.960 0.005 0.000 0.216 46 G HA3 -0.253 3.710 3.960 0.005 0.000 0.216 46 G C 1.468 176.543 174.900 0.292 0.000 1.162 46 G CA 0.083 45.339 45.100 0.259 0.000 0.777 46 G HN 0.195 nan 8.290 nan 0.000 0.539 47 F N 1.655 121.600 119.950 -0.010 0.000 2.171 47 F HA 0.051 4.581 4.527 0.005 0.000 0.300 47 F C 2.656 178.345 175.800 -0.186 0.000 1.090 47 F CA 1.525 59.477 58.000 -0.080 0.000 1.293 47 F CB 0.021 38.820 39.000 -0.336 0.000 1.013 47 F HN 0.013 nan 8.300 nan 0.000 0.486 48 K N 0.104 120.388 120.400 -0.194 0.000 2.097 48 K HA -0.165 4.158 4.320 0.005 0.000 0.206 48 K C 2.141 178.757 176.600 0.026 0.000 1.049 48 K CA 1.562 57.731 56.287 -0.197 0.000 0.933 48 K CB -0.485 31.884 32.500 -0.218 0.000 0.717 48 K HN 0.358 nan 8.250 nan 0.000 0.442 49 L N 0.649 121.909 121.223 0.061 0.000 2.093 49 L HA -0.177 4.166 4.340 0.005 0.000 0.208 49 L C 2.349 179.215 176.870 -0.007 0.000 1.085 49 L CA 0.765 55.654 54.840 0.082 0.000 0.755 49 L CB -0.301 41.807 42.059 0.082 0.000 0.904 49 L HN -0.023 nan 8.230 nan 0.000 0.435 50 V N -0.574 119.307 119.914 -0.054 0.000 2.307 50 V HA -0.296 3.827 4.120 0.005 0.000 0.245 50 V C 2.543 178.502 176.094 -0.225 0.000 1.045 50 V CA 1.497 63.737 62.300 -0.099 0.000 1.024 50 V CB -0.345 31.487 31.823 0.016 0.000 0.651 50 V HN 0.360 nan 8.190 nan 0.000 0.449 51 M N -0.210 119.172 119.600 -0.363 0.000 2.117 51 M HA -0.102 4.381 4.480 0.005 0.000 0.262 51 M C 2.413 178.604 176.300 -0.182 0.000 1.065 51 M CA 2.135 57.216 55.300 -0.364 0.000 1.114 51 M CB -1.495 30.866 32.600 -0.399 0.000 1.361 51 M HN 0.405 nan 8.290 nan 0.000 0.408 52 A N -0.096 122.684 122.820 -0.067 0.000 1.902 52 A HA -0.118 4.205 4.320 0.005 0.000 0.217 52 A C 2.509 180.107 177.584 0.024 0.000 1.181 52 A CA 2.118 54.133 52.037 -0.036 0.000 0.623 52 A CB -0.798 18.222 19.000 0.033 0.000 0.818 52 A HN 0.482 nan 8.150 nan 0.000 0.443 53 S N 0.006 115.726 115.700 0.033 0.000 2.359 53 S HA -0.132 4.341 4.470 0.005 0.000 0.224 53 S C 1.840 176.398 174.600 -0.070 0.000 1.035 53 S CA 1.560 59.786 58.200 0.043 0.000 1.018 53 S CB -0.519 62.655 63.200 -0.043 0.000 0.876 53 S HN 0.504 nan 8.310 nan 0.000 0.448 54 L N -0.050 121.073 121.223 -0.167 0.000 2.079 54 L HA -0.166 4.177 4.340 0.005 0.000 0.210 54 L C 2.373 179.181 176.870 -0.102 0.000 1.081 54 L CA 1.618 56.325 54.840 -0.221 0.000 0.752 54 L CB -0.608 41.167 42.059 -0.473 0.000 0.896 54 L HN 0.354 nan 8.230 nan 0.000 0.433 55 Y N 0.507 120.673 120.300 -0.224 0.000 2.097 55 Y HA -0.331 4.221 4.550 0.004 0.000 0.282 55 Y C 2.600 178.411 175.900 -0.148 0.000 1.152 55 Y CA 2.015 59.998 58.100 -0.195 0.000 1.136 55 Y CB -0.531 37.756 38.460 -0.288 0.000 0.975 55 Y HN 0.203 nan 8.280 nan 0.000 0.498 56 H N -0.547 118.430 119.070 -0.154 0.000 2.353 56 H HA -0.140 4.420 4.556 0.005 0.000 0.300 56 H C 2.282 177.420 175.328 -0.316 0.000 1.090 56 H CA 2.000 57.899 56.048 -0.248 0.000 1.327 56 H CB -0.210 29.553 29.762 0.002 0.000 1.383 56 H HN 0.349 nan 8.280 nan 0.000 0.508 57 I N -0.356 120.062 120.570 -0.253 0.000 2.179 57 I HA -0.301 3.872 4.170 0.005 0.000 0.242 57 I C 1.621 177.435 176.117 -0.505 0.000 1.088 57 I CA 1.279 62.251 61.300 -0.548 0.000 1.357 57 I CB -0.237 37.237 38.000 -0.877 0.000 1.051 57 I HN 0.249 nan 8.210 nan 0.000 0.409 58 Y N 0.096 120.194 120.300 -0.337 0.000 2.293 58 Y HA -0.155 4.398 4.550 0.005 0.000 0.291 58 Y C 2.474 178.244 175.900 -0.217 0.000 1.137 58 Y CA 0.996 58.952 58.100 -0.239 0.000 1.202 58 Y CB -0.563 37.809 38.460 -0.147 0.000 0.990 58 Y HN -0.097 nan 8.280 nan 0.000 0.537 59 V N -0.436 119.363 119.914 -0.192 0.000 2.295 59 V HA -0.359 3.764 4.120 0.005 0.000 0.246 59 V C 2.467 178.490 176.094 -0.118 0.000 1.049 59 V CA 1.874 64.054 62.300 -0.200 0.000 1.024 59 V CB -1.272 30.314 31.823 -0.394 0.000 0.648 59 V HN 0.454 nan 8.190 nan 0.000 0.447 60 A N -0.376 122.325 122.820 -0.197 0.000 1.898 60 A HA -0.168 4.155 4.320 0.005 0.000 0.216 60 A C 2.141 179.541 177.584 -0.307 0.000 1.181 60 A CA 1.983 53.829 52.037 -0.318 0.000 0.620 60 A CB -0.578 18.101 19.000 -0.535 0.000 0.819 60 A HN 0.449 nan 8.150 nan 0.000 0.442 61 L N 0.283 121.345 121.223 -0.269 0.000 2.017 61 L HA -0.138 4.205 4.340 0.005 0.000 0.208 61 L C 2.067 178.919 176.870 -0.030 0.000 1.073 61 L CA 2.462 57.188 54.840 -0.190 0.000 0.745 61 L CB -0.701 41.208 42.059 -0.251 0.000 0.894 61 L HN 0.523 nan 8.230 nan 0.000 0.432 62 E N -0.807 119.432 120.200 0.066 0.000 2.274 62 E HA -0.183 4.170 4.350 0.005 0.000 0.194 62 E C 1.984 178.637 176.600 0.088 0.000 0.996 62 E CA 0.883 57.378 56.400 0.159 0.000 0.840 62 E CB -0.017 29.826 29.700 0.238 0.000 0.772 62 E HN 0.628 nan 8.360 nan 0.000 0.491 63 E N 0.724 120.949 120.200 0.042 0.000 2.047 63 E HA -0.166 4.187 4.350 0.005 0.000 0.191 63 E C 1.905 178.520 176.600 0.025 0.000 0.987 63 E CA 0.735 57.167 56.400 0.053 0.000 0.799 63 E CB 0.186 29.952 29.700 0.110 0.000 0.752 63 E HN 0.139 nan 8.360 nan 0.000 0.449 64 E N 0.452 120.643 120.200 -0.014 0.000 2.152 64 E HA -0.109 4.244 4.350 0.005 0.000 0.192 64 E C 2.091 178.602 176.600 -0.149 0.000 0.983 64 E CA 0.532 56.896 56.400 -0.061 0.000 0.818 64 E CB -0.042 29.599 29.700 -0.098 0.000 0.758 64 E HN 0.369 nan 8.360 nan 0.000 0.467 65 I N 1.199 121.678 120.570 -0.151 0.000 2.252 65 I HA -0.206 3.967 4.170 0.005 0.000 0.245 65 I C 2.188 178.216 176.117 -0.147 0.000 1.102 65 I CA 0.901 62.039 61.300 -0.270 0.000 1.385 65 I CB -0.088 37.906 38.000 -0.010 0.000 1.064 65 I HN -0.024 nan 8.210 nan 0.000 0.414 66 E N 0.578 120.764 120.200 -0.024 0.000 2.153 66 E HA -0.228 4.125 4.350 0.005 0.000 0.194 66 E C 2.139 178.689 176.600 -0.082 0.000 0.988 66 E CA 0.842 57.224 56.400 -0.029 0.000 0.811 66 E CB -0.325 29.398 29.700 0.038 0.000 0.746 66 E HN 0.421 nan 8.360 nan 0.000 0.466 67 R N 0.779 121.236 120.500 -0.072 0.000 2.115 67 R HA -0.062 4.281 4.340 0.005 0.000 0.230 67 R C 0.586 176.835 176.300 -0.086 0.000 1.111 67 R CA 1.337 57.399 56.100 -0.064 0.000 0.976 67 R CB 0.046 30.321 30.300 -0.041 0.000 0.870 67 R HN 0.068 nan 8.270 nan 0.000 0.445 68 N N 0.070 118.691 118.700 -0.131 0.000 2.204 68 N HA 0.005 4.748 4.740 0.005 0.000 0.219 68 N C 0.606 176.057 175.510 -0.098 0.000 1.151 68 N CA -0.152 52.832 53.050 -0.109 0.000 0.867 68 N CB 0.751 39.169 38.487 -0.115 0.000 1.043 68 N HN 0.271 nan 8.380 nan 0.000 0.516 69 K N 0.721 120.998 120.400 -0.205 0.000 2.281 69 K HA -0.073 4.250 4.320 0.005 0.000 0.203 69 K C 0.749 177.220 176.600 -0.215 0.000 1.046 69 K CA 1.111 57.191 56.287 -0.345 0.000 0.938 69 K CB 0.116 32.029 32.500 -0.978 0.000 0.737 69 K HN 0.152 nan 8.250 nan 0.000 0.458 70 E N 1.208 121.330 120.200 -0.130 0.000 2.385 70 E HA 0.012 4.365 4.350 0.005 0.000 0.194 70 E C 0.361 176.948 176.600 -0.021 0.000 1.013 70 E CA 0.150 56.508 56.400 -0.070 0.000 0.866 70 E CB 0.369 30.035 29.700 -0.058 0.000 0.832 70 E HN 0.249 nan 8.360 nan 0.000 0.500 71 S N 2.391 118.092 115.700 0.003 0.000 2.565 71 S HA 0.090 4.563 4.470 0.005 0.000 0.276 71 S C -1.507 173.122 174.600 0.047 0.000 1.326 71 S CA -1.395 56.821 58.200 0.028 0.000 1.045 71 S CB 1.064 64.287 63.200 0.040 0.000 0.918 71 S HN -0.131 nan 8.310 nan 0.000 0.505 72 P HA -0.063 nan 4.420 nan 0.000 0.228 72 P C 1.379 178.701 177.300 0.037 0.000 1.151 72 P CA 0.893 64.006 63.100 0.022 0.000 0.770 72 P CB -0.373 31.333 31.700 0.011 0.000 0.786 73 V N -6.096 113.862 119.914 0.074 0.000 3.041 73 V HA 0.047 4.170 4.120 0.005 0.000 0.260 73 V C 1.726 177.928 176.094 0.180 0.000 1.105 73 V CA 1.121 63.483 62.300 0.103 0.000 1.125 73 V CB -1.361 30.529 31.823 0.112 0.000 0.730 73 V HN -0.054 nan 8.190 nan 0.000 0.479 74 F N -0.054 119.905 119.950 0.015 0.000 2.815 74 F HA 0.631 5.161 4.527 0.005 0.000 0.328 74 F C 2.273 178.090 175.800 0.029 0.000 0.982 74 F CA 0.344 58.368 58.000 0.040 0.000 1.154 74 F CB 0.105 39.139 39.000 0.056 0.000 0.980 74 F HN 0.086 nan 8.300 nan 0.000 0.603 75 A N 1.634 124.504 122.820 0.084 0.000 1.929 75 A HA -0.233 4.090 4.320 0.005 0.000 0.221 75 A C -0.425 177.102 177.584 -0.096 0.000 1.211 75 A CA 2.584 54.629 52.037 0.013 0.000 0.657 75 A CB -2.187 16.812 19.000 -0.002 0.000 0.827 75 A HN 0.357 nan 8.150 nan 0.000 0.462 76 P HA -0.084 nan 4.420 nan 0.000 0.219 76 P C 0.994 178.123 177.300 -0.285 0.000 1.146 76 P CA 1.686 64.675 63.100 -0.186 0.000 0.808 76 P CB -0.115 31.498 31.700 -0.145 0.000 0.779 77 V N -6.345 113.320 119.914 -0.415 0.000 3.214 77 V HA 0.250 4.373 4.120 0.005 0.000 0.330 77 V C 0.039 175.994 176.094 -0.232 0.000 1.403 77 V CA -0.776 61.273 62.300 -0.418 0.000 1.143 77 V CB -1.493 29.933 31.823 -0.660 0.000 1.098 77 V HN -0.084 nan 8.190 nan 0.000 0.463 78 Y N 1.919 121.963 120.300 -0.427 0.000 2.486 78 Y HA 0.636 5.188 4.550 0.004 0.000 0.348 78 Y C -0.744 174.942 175.900 -0.357 0.000 1.000 78 Y CA -1.860 56.175 58.100 -0.110 0.000 1.253 78 Y CB 0.589 39.058 38.460 0.015 0.000 1.140 78 Y HN 0.279 nan 8.280 nan 0.000 0.526 79 F N 8.929 128.809 119.950 -0.116 0.000 2.710 79 F HA 0.307 4.837 4.527 0.005 0.000 0.345 79 F C -1.704 173.944 175.800 -0.253 0.000 1.362 79 F CA -1.970 55.954 58.000 -0.126 0.000 1.175 79 F CB 0.843 39.972 39.000 0.214 0.000 1.561 79 F HN 0.383 nan 8.300 nan 0.000 0.593 80 P HA -0.203 nan 4.420 nan 0.000 0.214 80 P C 1.191 178.497 177.300 0.009 0.000 1.163 80 P CA 1.783 64.746 63.100 -0.228 0.000 0.883 80 P CB 0.548 32.022 31.700 -0.377 0.000 0.788 81 E N 0.330 120.531 120.200 0.001 0.000 2.077 81 E HA -0.172 4.181 4.350 0.005 0.000 0.193 81 E C 2.011 178.684 176.600 0.121 0.000 0.989 81 E CA 1.247 57.711 56.400 0.107 0.000 0.800 81 E CB -0.590 29.140 29.700 0.050 0.000 0.746 81 E HN 0.375 nan 8.360 nan 0.000 0.452 82 E N 0.277 120.487 120.200 0.017 0.000 2.106 82 E HA -0.040 4.313 4.350 0.005 0.000 0.192 82 E C 2.034 178.507 176.600 -0.213 0.000 0.984 82 E CA 0.701 56.994 56.400 -0.178 0.000 0.806 82 E CB -0.012 29.444 29.700 -0.405 0.000 0.750 82 E HN 0.201 nan 8.360 nan 0.000 0.458 83 L N 0.301 121.431 121.223 -0.155 0.000 2.575 83 L HA 0.119 4.462 4.340 0.005 0.000 0.228 83 L C 0.688 177.532 176.870 -0.044 0.000 1.075 83 L CA -0.326 54.401 54.840 -0.188 0.000 0.867 83 L CB -0.256 41.356 42.059 -0.746 0.000 1.097 83 L HN 0.271 nan 8.230 nan 0.000 0.485 84 H N 1.094 120.133 119.070 -0.052 0.000 3.140 84 H HA 0.010 4.569 4.556 0.005 0.000 0.316 84 H C 0.098 175.377 175.328 -0.081 0.000 0.986 84 H CA 0.276 56.344 56.048 0.033 0.000 1.397 84 H CB 0.755 30.539 29.762 0.036 0.000 1.377 84 H HN 0.115 nan 8.280 nan 0.000 0.585 85 R N 3.030 123.441 120.500 -0.148 0.000 2.419 85 R HA 0.028 4.371 4.340 0.005 0.000 0.235 85 R C 2.079 178.252 176.300 -0.211 0.000 0.899 85 R CA 0.036 55.883 56.100 -0.422 0.000 1.048 85 R CB -0.012 29.748 30.300 -0.900 0.000 1.182 85 R HN 0.694 nan 8.270 nan 0.000 0.544 86 K N 1.435 121.828 120.400 -0.012 0.000 2.009 86 K HA -0.110 4.213 4.320 0.005 0.000 0.210 86 K C 1.855 178.513 176.600 0.097 0.000 1.049 86 K CA 1.787 58.120 56.287 0.076 0.000 0.929 86 K CB -0.013 32.565 32.500 0.130 0.000 0.714 86 K HN 0.065 nan 8.250 nan 0.000 0.440 87 A N 0.955 123.842 122.820 0.113 0.000 1.908 87 A HA -0.135 4.188 4.320 0.005 0.000 0.218 87 A C 2.327 179.905 177.584 -0.010 0.000 1.181 87 A CA 2.028 54.117 52.037 0.087 0.000 0.627 87 A CB -0.827 18.260 19.000 0.144 0.000 0.818 87 A HN 0.531 nan 8.150 nan 0.000 0.445 88 A N -0.511 122.252 122.820 -0.095 0.000 1.933 88 A HA 0.002 4.325 4.320 0.005 0.000 0.218 88 A C 2.150 179.692 177.584 -0.070 0.000 1.175 88 A CA 1.449 53.414 52.037 -0.119 0.000 0.628 88 A CB -0.530 18.330 19.000 -0.232 0.000 0.814 88 A HN 0.469 nan 8.150 nan 0.000 0.444 89 L N -0.784 120.408 121.223 -0.051 0.000 2.141 89 L HA -0.167 4.176 4.340 0.005 0.000 0.209 89 L C 2.542 179.278 176.870 -0.223 0.000 1.094 89 L CA 1.337 56.134 54.840 -0.073 0.000 0.763 89 L CB -0.459 41.597 42.059 -0.005 0.000 0.908 89 L HN 0.466 nan 8.230 nan 0.000 0.437 90 E N -0.530 119.557 120.200 -0.188 0.000 2.051 90 E HA -0.238 4.115 4.350 0.005 0.000 0.192 90 E C 2.272 178.592 176.600 -0.466 0.000 0.991 90 E CA 0.939 57.066 56.400 -0.455 0.000 0.799 90 E CB -0.036 29.661 29.700 -0.005 0.000 0.748 90 E HN 0.423 nan 8.360 nan 0.000 0.449 91 Q N 0.863 120.548 119.800 -0.193 0.000 2.061 91 Q HA -0.195 4.148 4.340 0.005 0.000 0.204 91 Q C 1.827 177.756 176.000 -0.119 0.000 0.984 91 Q CA 1.338 57.066 55.803 -0.124 0.000 0.846 91 Q CB -0.332 28.369 28.738 -0.062 0.000 0.902 91 Q HN 0.321 nan 8.270 nan 0.000 0.421 92 D N 0.441 120.799 120.400 -0.070 0.000 2.117 92 D HA -0.093 4.550 4.640 0.005 0.000 0.197 92 D C 2.158 178.566 176.300 0.180 0.000 0.987 92 D CA 0.694 54.767 54.000 0.122 0.000 0.829 92 D CB -0.222 40.723 40.800 0.241 0.000 0.961 92 D HN 0.191 nan 8.370 nan 0.000 0.460 93 L N 0.628 121.745 121.223 -0.176 0.000 2.131 93 L HA -0.112 4.231 4.340 0.005 0.000 0.210 93 L C 2.461 179.155 176.870 -0.293 0.000 1.092 93 L CA 0.855 55.548 54.840 -0.244 0.000 0.759 93 L CB -0.376 41.162 42.059 -0.868 0.000 0.903 93 L HN -0.023 nan 8.230 nan 0.000 0.435 94 A N -0.212 122.271 122.820 -0.563 0.000 1.972 94 A HA -0.255 4.068 4.320 0.005 0.000 0.219 94 A C 2.116 179.722 177.584 0.038 0.000 1.169 94 A CA 1.436 53.363 52.037 -0.183 0.000 0.635 94 A CB -0.627 18.330 19.000 -0.072 0.000 0.810 94 A HN 0.438 nan 8.150 nan 0.000 0.446 95 F N -1.212 118.664 119.950 -0.124 0.000 2.149 95 F HA -0.032 4.497 4.527 0.004 0.000 0.294 95 F C 1.891 177.561 175.800 -0.216 0.000 1.095 95 F CA 1.269 59.141 58.000 -0.213 0.000 1.276 95 F CB -0.471 38.304 39.000 -0.375 0.000 1.023 95 F HN 0.337 nan 8.300 nan 0.000 0.480 96 W N -1.347 119.925 121.300 -0.046 0.000 2.436 96 W HA -0.131 4.532 4.660 0.005 0.000 0.284 96 W C 1.564 177.921 176.519 -0.271 0.000 1.225 96 W CA 1.114 58.349 57.345 -0.183 0.000 1.271 96 W CB -0.424 29.070 29.460 0.057 0.000 1.114 96 W HN 0.048 nan 8.180 nan 0.000 0.559 97 Y N -0.875 119.519 120.300 0.158 0.000 2.430 97 Y HA 0.420 4.973 4.550 0.005 0.000 0.248 97 Y C 1.307 177.276 175.900 0.115 0.000 1.108 97 Y CA 0.400 58.591 58.100 0.151 0.000 1.264 97 Y CB 0.360 38.955 38.460 0.225 0.000 1.172 97 Y HN -0.099 nan 8.280 nan 0.000 0.520 98 G N 0.390 109.320 108.800 0.217 0.000 2.655 98 G HA2 -0.185 3.778 3.960 0.005 0.000 0.680 98 G HA3 -0.185 3.778 3.960 0.005 0.000 0.680 98 G C -2.243 172.823 174.900 0.277 0.000 1.302 98 G CA -0.652 44.544 45.100 0.161 0.000 0.872 98 G HN -0.051 nan 8.290 nan 0.000 0.540 99 P HA -0.050 nan 4.420 nan 0.000 0.217 99 P C 1.426 178.806 177.300 0.133 0.000 1.148 99 P CA 1.381 64.599 63.100 0.196 0.000 0.828 99 P CB -0.016 31.743 31.700 0.098 0.000 0.783 100 R N -0.627 119.920 120.500 0.078 0.000 2.568 100 R HA 0.082 4.425 4.340 0.005 0.000 0.288 100 R C 1.694 177.940 176.300 -0.091 0.000 1.077 100 R CA -0.246 55.818 56.100 -0.059 0.000 1.102 100 R CB -0.577 29.707 30.300 -0.026 0.000 1.278 100 R HN 0.425 nan 8.270 nan 0.000 0.560 101 W N 0.843 122.135 121.300 -0.014 0.000 2.321 101 W HA -0.271 4.391 4.660 0.003 0.000 0.306 101 W C 1.117 177.517 176.519 -0.198 0.000 1.217 101 W CA 0.962 58.263 57.345 -0.074 0.000 1.257 101 W CB -0.771 28.656 29.460 -0.056 0.000 1.145 101 W HN 0.226 nan 8.180 nan 0.000 0.509 102 Q N 1.011 120.059 119.800 -1.254 0.000 2.226 102 Q HA -0.197 4.146 4.340 0.005 0.000 0.204 102 Q C 2.046 177.775 176.000 -0.453 0.000 0.975 102 Q CA 2.185 57.332 55.803 -1.095 0.000 0.866 102 Q CB -0.086 27.821 28.738 -1.386 0.000 0.915 102 Q HN 0.490 nan 8.270 nan 0.000 0.440 103 E N -0.931 119.067 120.200 -0.337 0.000 2.230 103 E HA -0.091 4.262 4.350 0.005 0.000 0.192 103 E C 1.737 178.285 176.600 -0.087 0.000 0.987 103 E CA 1.069 57.366 56.400 -0.171 0.000 0.841 103 E CB 0.501 30.120 29.700 -0.135 0.000 0.783 103 E HN 0.354 nan 8.360 nan 0.000 0.481 104 V N -0.439 119.432 119.914 -0.071 0.000 3.661 104 V HA 0.199 4.322 4.120 0.005 0.000 0.271 104 V C 1.008 177.083 176.094 -0.032 0.000 1.315 104 V CA -0.424 61.878 62.300 0.003 0.000 1.072 104 V CB -0.701 31.179 31.823 0.095 0.000 0.830 104 V HN 0.113 nan 8.190 nan 0.000 0.443 105 I N 0.773 121.229 120.570 -0.189 0.000 2.813 105 I HA 0.397 4.570 4.170 0.005 0.000 0.287 105 I C -1.605 174.519 176.117 0.012 0.000 1.196 105 I CA -1.566 59.545 61.300 -0.316 0.000 1.421 105 I CB -0.218 37.532 38.000 -0.417 0.000 1.365 105 I HN 0.059 nan 8.210 nan 0.000 0.591 106 P HA 0.124 nan 4.420 nan 0.000 0.276 106 P C -1.519 175.965 177.300 0.306 0.000 1.244 106 P CA 0.046 63.252 63.100 0.177 0.000 0.801 106 P CB 0.782 32.578 31.700 0.159 0.000 1.006 107 Y N 1.291 121.600 120.300 0.015 0.000 2.475 107 Y HA 0.266 4.820 4.550 0.006 0.000 0.343 107 Y C -0.225 175.612 175.900 -0.105 0.000 1.068 107 Y CA -0.651 57.352 58.100 -0.161 0.000 1.307 107 Y CB 0.401 38.696 38.460 -0.275 0.000 1.097 107 Y HN 0.415 nan 8.280 nan 0.000 0.530 108 T N 2.557 116.975 114.554 -0.227 0.000 2.874 108 T HA 0.398 4.751 4.350 0.005 0.000 0.281 108 T C -2.020 172.458 174.700 -0.370 0.000 0.994 108 T CA -2.018 59.942 62.100 -0.234 0.000 1.015 108 T CB 1.841 70.645 68.868 -0.107 0.000 1.028 108 T HN 0.282 nan 8.240 nan 0.000 0.523 109 P HA -0.071 nan 4.420 nan 0.000 0.216 109 P C 1.614 178.791 177.300 -0.205 0.000 1.153 109 P CA 1.666 64.627 63.100 -0.231 0.000 0.858 109 P CB -0.283 31.332 31.700 -0.142 0.000 0.789 110 A N -1.406 121.320 122.820 -0.156 0.000 1.969 110 A HA -0.155 4.168 4.320 0.005 0.000 0.218 110 A C 2.147 179.670 177.584 -0.100 0.000 1.169 110 A CA 1.556 53.523 52.037 -0.117 0.000 0.635 110 A CB -1.309 17.631 19.000 -0.099 0.000 0.810 110 A HN 0.109 nan 8.150 nan 0.000 0.445 111 M N -1.174 118.339 119.600 -0.144 0.000 2.117 111 M HA -0.204 4.279 4.480 0.005 0.000 0.262 111 M C 2.503 178.737 176.300 -0.110 0.000 1.065 111 M CA 1.975 57.222 55.300 -0.089 0.000 1.114 111 M CB -0.378 32.177 32.600 -0.075 0.000 1.361 111 M HN 0.622 nan 8.290 nan 0.000 0.408 112 Q N 0.612 120.186 119.800 -0.377 0.000 2.124 112 Q HA -0.165 4.178 4.340 0.005 0.000 0.202 112 Q C 2.037 177.994 176.000 -0.073 0.000 0.977 112 Q CA 1.445 57.068 55.803 -0.300 0.000 0.850 112 Q CB 0.074 28.494 28.738 -0.530 0.000 0.901 112 Q HN 0.438 nan 8.270 nan 0.000 0.429 113 R N -0.815 119.637 120.500 -0.080 0.000 2.096 113 R HA -0.177 4.166 4.340 0.005 0.000 0.235 113 R C 2.159 178.471 176.300 0.020 0.000 1.127 113 R CA 1.404 57.481 56.100 -0.038 0.000 0.968 113 R CB -0.337 29.923 30.300 -0.066 0.000 0.861 113 R HN 0.343 nan 8.270 nan 0.000 0.440 114 Y N 1.088 121.320 120.300 -0.113 0.000 2.133 114 Y HA -0.177 4.377 4.550 0.006 0.000 0.287 114 Y C 2.252 178.062 175.900 -0.149 0.000 1.134 114 Y CA 0.796 58.818 58.100 -0.130 0.000 1.133 114 Y CB -0.573 37.797 38.460 -0.150 0.000 0.987 114 Y HN -0.261 nan 8.280 nan 0.000 0.502 115 V N 0.728 120.696 119.914 0.090 0.000 2.332 115 V HA -0.356 3.767 4.120 0.005 0.000 0.248 115 V C 2.460 178.557 176.094 0.005 0.000 1.055 115 V CA 2.405 64.693 62.300 -0.020 0.000 1.038 115 V CB -0.697 31.192 31.823 0.110 0.000 0.651 115 V HN 0.325 nan 8.190 nan 0.000 0.450 116 K N 0.051 120.494 120.400 0.073 0.000 2.026 116 K HA -0.268 4.055 4.320 0.005 0.000 0.208 116 K C 2.356 178.975 176.600 0.031 0.000 1.048 116 K CA 1.849 58.184 56.287 0.080 0.000 0.929 116 K CB -0.153 32.375 32.500 0.047 0.000 0.713 116 K HN 0.221 nan 8.250 nan 0.000 0.439 117 R N 1.111 121.607 120.500 -0.007 0.000 2.096 117 R HA -0.027 4.316 4.340 0.005 0.000 0.235 117 R C 2.111 178.335 176.300 -0.127 0.000 1.127 117 R CA 1.337 57.413 56.100 -0.039 0.000 0.968 117 R CB -0.651 29.629 30.300 -0.035 0.000 0.861 117 R HN 0.289 nan 8.270 nan 0.000 0.440 118 L N -0.467 120.622 121.223 -0.223 0.000 2.042 118 L HA -0.228 4.115 4.340 0.005 0.000 0.210 118 L C 2.385 179.098 176.870 -0.262 0.000 1.076 118 L CA 1.497 56.112 54.840 -0.374 0.000 0.749 118 L CB -0.610 41.179 42.059 -0.450 0.000 0.893 118 L HN 0.366 nan 8.230 nan 0.000 0.432 119 H N -0.170 118.847 119.070 -0.088 0.000 2.428 119 H HA -0.097 4.462 4.556 0.005 0.000 0.296 119 H C 2.160 177.459 175.328 -0.047 0.000 1.062 119 H CA 1.150 57.160 56.048 -0.063 0.000 1.350 119 H CB 0.052 29.786 29.762 -0.046 0.000 1.403 119 H HN 0.464 nan 8.280 nan 0.000 0.533 120 E N 0.198 120.440 120.200 0.070 0.000 2.077 120 E HA -0.103 4.250 4.350 0.005 0.000 0.193 120 E C 2.413 179.028 176.600 0.025 0.000 0.989 120 E CA 1.007 57.430 56.400 0.040 0.000 0.800 120 E CB 0.101 29.817 29.700 0.027 0.000 0.746 120 E HN 0.106 nan 8.360 nan 0.000 0.452 121 V N 0.869 120.786 119.914 0.005 0.000 2.261 121 V HA -0.206 3.917 4.120 0.005 0.000 0.246 121 V C 2.380 178.482 176.094 0.013 0.000 1.047 121 V CA 2.096 64.409 62.300 0.021 0.000 1.015 121 V CB -0.974 30.866 31.823 0.027 0.000 0.642 121 V HN 0.435 nan 8.190 nan 0.000 0.446 122 G N -0.559 108.233 108.800 -0.013 0.000 2.432 122 G HA2 -0.223 3.740 3.960 0.005 0.000 0.219 122 G HA3 -0.223 3.740 3.960 0.005 0.000 0.219 122 G C 1.755 176.658 174.900 0.004 0.000 1.135 122 G CA 0.692 45.781 45.100 -0.018 0.000 0.767 122 G HN 0.482 nan 8.290 nan 0.000 0.550 123 R N -0.607 119.906 120.500 0.021 0.000 2.156 123 R HA 0.096 4.439 4.340 0.005 0.000 0.207 123 R C 2.595 178.902 176.300 0.012 0.000 1.040 123 R CA 1.447 57.556 56.100 0.015 0.000 1.013 123 R CB 0.032 30.342 30.300 0.017 0.000 0.931 123 R HN 0.469 nan 8.270 nan 0.000 0.465 124 T N -1.933 112.632 114.554 0.018 0.000 2.969 124 T HA 0.067 4.420 4.350 0.005 0.000 0.250 124 T C 0.516 175.229 174.700 0.023 0.000 1.021 124 T CA -0.199 61.911 62.100 0.017 0.000 1.003 124 T CB 0.407 69.285 68.868 0.017 0.000 1.040 124 T HN 0.316 nan 8.240 nan 0.000 0.492 125 E N 1.129 121.348 120.200 0.030 0.000 3.832 125 E HA 0.242 4.595 4.350 0.005 0.000 0.250 125 E C -2.371 174.261 176.600 0.053 0.000 1.215 125 E CA -1.653 54.772 56.400 0.040 0.000 1.179 125 E CB 1.094 30.821 29.700 0.044 0.000 1.270 125 E HN 0.174 nan 8.360 nan 0.000 0.405 126 P HA -0.250 nan 4.420 nan 0.000 0.223 126 P C 1.140 178.500 177.300 0.101 0.000 1.144 126 P CA 1.206 64.336 63.100 0.051 0.000 0.783 126 P CB 0.192 31.907 31.700 0.024 0.000 0.771 127 E N 0.542 120.797 120.200 0.092 0.000 2.463 127 E HA -0.118 4.235 4.350 0.005 0.000 0.201 127 E C 1.622 178.298 176.600 0.127 0.000 1.045 127 E CA 0.747 57.211 56.400 0.107 0.000 0.872 127 E CB -0.902 28.840 29.700 0.070 0.000 0.797 127 E HN 0.374 nan 8.360 nan 0.000 0.538 128 L N 0.015 121.318 121.223 0.133 0.000 2.616 128 L HA 0.120 4.463 4.340 0.005 0.000 0.229 128 L C 2.093 179.102 176.870 0.231 0.000 1.110 128 L CA -0.255 54.677 54.840 0.153 0.000 0.884 128 L CB -0.088 42.051 42.059 0.133 0.000 1.115 128 L HN 0.046 nan 8.230 nan 0.000 0.481 129 L N 0.178 121.545 121.223 0.241 0.000 2.079 129 L HA -0.191 4.152 4.340 0.005 0.000 0.210 129 L C 2.434 179.580 176.870 0.460 0.000 1.081 129 L CA 1.514 56.519 54.840 0.276 0.000 0.752 129 L CB -0.408 41.691 42.059 0.066 0.000 0.896 129 L HN 0.080 nan 8.230 nan 0.000 0.433 130 V N -0.480 119.743 119.914 0.515 0.000 2.568 130 V HA -0.304 3.819 4.120 0.005 0.000 0.253 130 V C 2.524 178.847 176.094 0.382 0.000 1.072 130 V CA 1.804 64.396 62.300 0.486 0.000 1.084 130 V CB -0.524 31.444 31.823 0.243 0.000 0.676 130 V HN 0.570 nan 8.190 nan 0.000 0.469 131 A N -1.407 121.568 122.820 0.259 0.000 1.930 131 A HA -0.214 4.109 4.320 0.005 0.000 0.217 131 A C 2.092 179.766 177.584 0.148 0.000 1.175 131 A CA 1.753 53.885 52.037 0.158 0.000 0.627 131 A CB -0.784 18.224 19.000 0.013 0.000 0.815 131 A HN 0.756 nan 8.150 nan 0.000 0.443 132 H N -0.822 118.386 119.070 0.231 0.000 2.403 132 H HA 0.103 4.662 4.556 0.005 0.000 0.298 132 H C 2.538 177.960 175.328 0.156 0.000 1.059 132 H CA 1.173 57.313 56.048 0.153 0.000 1.363 132 H CB -0.200 29.616 29.762 0.091 0.000 1.410 132 H HN 0.532 nan 8.280 nan 0.000 0.528 133 A N 0.921 124.003 122.820 0.436 0.000 1.898 133 A HA -0.211 4.112 4.320 0.005 0.000 0.216 133 A C 2.272 180.157 177.584 0.501 0.000 1.181 133 A CA 1.393 53.748 52.037 0.530 0.000 0.620 133 A CB -0.966 18.587 19.000 0.921 0.000 0.819 133 A HN 0.481 nan 8.150 nan 0.000 0.442 134 Y N 1.262 121.798 120.300 0.393 0.000 2.089 134 Y HA -0.210 4.343 4.550 0.005 0.000 0.282 134 Y C 2.568 178.583 175.900 0.191 0.000 1.139 134 Y CA 2.541 60.843 58.100 0.337 0.000 1.123 134 Y CB -0.921 37.715 38.460 0.294 0.000 0.980 134 Y HN 0.271 nan 8.280 nan 0.000 0.493 135 T N 1.546 116.108 114.554 0.014 0.000 2.684 135 T HA -0.171 4.182 4.350 0.005 0.000 0.267 135 T C 1.978 176.534 174.700 -0.240 0.000 1.036 135 T CA 1.688 63.648 62.100 -0.233 0.000 1.148 135 T CB -0.178 68.574 68.868 -0.193 0.000 0.863 135 T HN 0.273 nan 8.240 nan 0.000 0.436 136 R N -0.330 120.083 120.500 -0.145 0.000 2.051 136 R HA 0.040 4.383 4.340 0.005 0.000 0.225 136 R C 2.396 178.690 176.300 -0.009 0.000 1.155 136 R CA 1.204 57.202 56.100 -0.171 0.000 0.945 136 R CB -0.811 29.231 30.300 -0.430 0.000 0.840 136 R HN 0.419 nan 8.270 nan 0.000 0.432 137 Y N 1.492 121.871 120.300 0.130 0.000 2.114 137 Y HA -0.140 4.413 4.550 0.005 0.000 0.284 137 Y C 2.458 178.284 175.900 -0.123 0.000 1.143 137 Y CA 1.140 59.290 58.100 0.084 0.000 1.135 137 Y CB -0.836 37.644 38.460 0.032 0.000 0.980 137 Y HN -0.021 nan 8.280 nan 0.000 0.499 138 L N -1.180 120.021 121.223 -0.038 0.000 2.141 138 L HA -0.121 4.222 4.340 0.005 0.000 0.209 138 L C 2.583 179.394 176.870 -0.099 0.000 1.094 138 L CA 1.208 55.964 54.840 -0.140 0.000 0.763 138 L CB -1.220 40.726 42.059 -0.188 0.000 0.908 138 L HN 0.340 nan 8.230 nan 0.000 0.437 139 G N -0.097 108.647 108.800 -0.094 0.000 2.404 139 G HA2 -0.231 3.732 3.960 0.005 0.000 0.215 139 G HA3 -0.231 3.732 3.960 0.005 0.000 0.215 139 G C 1.140 176.089 174.900 0.081 0.000 1.174 139 G CA 0.714 45.813 45.100 -0.002 0.000 0.780 139 G HN 0.279 nan 8.290 nan 0.000 0.537 140 D N 0.063 120.543 120.400 0.133 0.000 2.144 140 D HA -0.064 4.579 4.640 0.005 0.000 0.200 140 D C 2.375 178.775 176.300 0.166 0.000 0.978 140 D CA 0.400 54.540 54.000 0.234 0.000 0.833 140 D CB -0.214 40.823 40.800 0.395 0.000 0.961 140 D HN 0.236 nan 8.370 nan 0.000 0.470 141 L N 0.742 121.942 121.223 -0.038 0.000 2.056 141 L HA -0.094 4.249 4.340 0.005 0.000 0.207 141 L C 2.103 178.921 176.870 -0.086 0.000 1.078 141 L CA 1.523 56.183 54.840 -0.300 0.000 0.749 141 L CB -0.471 41.204 42.059 -0.639 0.000 0.901 141 L HN -0.166 nan 8.230 nan 0.000 0.433 142 S N -0.497 115.188 115.700 -0.026 0.000 2.368 142 S HA -0.023 4.450 4.470 0.005 0.000 0.224 142 S C 1.673 176.317 174.600 0.074 0.000 1.029 142 S CA 1.080 59.294 58.200 0.023 0.000 0.988 142 S CB -0.625 62.599 63.200 0.039 0.000 0.838 142 S HN 0.649 nan 8.310 nan 0.000 0.462 143 G N 0.351 109.221 108.800 0.117 0.000 3.088 143 G HA2 0.326 4.289 3.960 0.005 0.000 0.217 143 G HA3 0.326 4.289 3.960 0.005 0.000 0.217 143 G C 1.206 176.216 174.900 0.184 0.000 1.159 143 G CA 0.443 45.627 45.100 0.141 0.000 0.760 143 G HN 0.501 nan 8.290 nan 0.000 0.550 144 G N 1.091 110.026 108.800 0.225 0.000 2.514 144 G HA2 -0.270 3.693 3.960 0.005 0.000 0.217 144 G HA3 -0.270 3.693 3.960 0.005 0.000 0.217 144 G C 1.762 176.809 174.900 0.245 0.000 1.198 144 G CA 1.046 46.354 45.100 0.348 0.000 0.780 144 G HN 0.353 nan 8.290 nan 0.000 0.565 145 Q N 0.193 120.082 119.800 0.147 0.000 2.096 145 Q HA -0.082 4.261 4.340 0.005 0.000 0.204 145 Q C 2.993 179.022 176.000 0.049 0.000 0.982 145 Q CA 1.266 57.121 55.803 0.086 0.000 0.850 145 Q CB -1.066 27.709 28.738 0.062 0.000 0.901 145 Q HN 0.420 nan 8.270 nan 0.000 0.422 146 V N 1.231 121.179 119.914 0.058 0.000 2.343 146 V HA -0.229 3.894 4.120 0.005 0.000 0.247 146 V C 2.451 178.563 176.094 0.030 0.000 1.051 146 V CA 1.400 63.726 62.300 0.044 0.000 1.036 146 V CB -0.629 31.228 31.823 0.058 0.000 0.654 146 V HN 0.247 nan 8.190 nan 0.000 0.451 147 L N -0.215 121.024 121.223 0.028 0.000 2.093 147 L HA -0.173 4.170 4.340 0.005 0.000 0.208 147 L C 2.591 179.329 176.870 -0.219 0.000 1.085 147 L CA 1.756 56.587 54.840 -0.015 0.000 0.755 147 L CB -0.607 41.451 42.059 -0.002 0.000 0.904 147 L HN 0.324 nan 8.230 nan 0.000 0.435 148 K N 0.966 121.149 120.400 -0.362 0.000 2.057 148 K HA -0.257 4.066 4.320 0.005 0.000 0.207 148 K C 2.246 178.744 176.600 -0.169 0.000 1.049 148 K CA 1.612 57.663 56.287 -0.394 0.000 0.931 148 K CB -0.004 32.413 32.500 -0.140 0.000 0.714 148 K HN 0.105 nan 8.250 nan 0.000 0.440 149 K N 0.814 121.163 120.400 -0.085 0.000 2.057 149 K HA -0.143 4.180 4.320 0.005 0.000 0.207 149 K C 2.065 178.629 176.600 -0.059 0.000 1.049 149 K CA 1.616 57.872 56.287 -0.052 0.000 0.931 149 K CB -0.132 32.354 32.500 -0.023 0.000 0.714 149 K HN 0.184 nan 8.250 nan 0.000 0.440 150 I N 1.032 121.579 120.570 -0.038 0.000 2.179 150 I HA -0.262 3.911 4.170 0.005 0.000 0.242 150 I C 2.563 178.608 176.117 -0.119 0.000 1.088 150 I CA 1.217 62.497 61.300 -0.034 0.000 1.357 150 I CB -0.435 37.609 38.000 0.073 0.000 1.051 150 I HN 0.282 nan 8.210 nan 0.000 0.409 151 A N 0.264 122.996 122.820 -0.147 0.000 1.877 151 A HA -0.267 4.056 4.320 0.005 0.000 0.216 151 A C 2.259 179.694 177.584 -0.247 0.000 1.186 151 A CA 1.620 53.476 52.037 -0.302 0.000 0.620 151 A CB -0.713 18.078 19.000 -0.349 0.000 0.822 151 A HN 0.464 nan 8.150 nan 0.000 0.443 152 Q N -0.761 118.943 119.800 -0.160 0.000 2.112 152 Q HA -0.239 4.104 4.340 0.005 0.000 0.206 152 Q C 2.222 178.164 176.000 -0.097 0.000 0.987 152 Q CA 1.996 57.734 55.803 -0.107 0.000 0.858 152 Q CB -0.191 28.502 28.738 -0.075 0.000 0.905 152 Q HN 0.737 nan 8.270 nan 0.000 0.420 153 K N 0.038 120.379 120.400 -0.098 0.000 2.062 153 K HA -0.068 4.255 4.320 0.005 0.000 0.205 153 K C 1.963 178.504 176.600 -0.099 0.000 1.051 153 K CA 1.032 57.269 56.287 -0.083 0.000 0.941 153 K CB -0.053 32.404 32.500 -0.071 0.000 0.719 153 K HN 0.151 nan 8.250 nan 0.000 0.440 154 A N 0.771 123.506 122.820 -0.142 0.000 1.970 154 A HA 0.020 4.343 4.320 0.005 0.000 0.216 154 A C 1.933 179.429 177.584 -0.146 0.000 1.170 154 A CA 0.783 52.724 52.037 -0.160 0.000 0.645 154 A CB -0.281 18.579 19.000 -0.235 0.000 0.816 154 A HN 0.282 nan 8.150 nan 0.000 0.447 155 L N -0.935 120.194 121.223 -0.157 0.000 2.341 155 L HA 0.004 4.347 4.340 0.005 0.000 0.214 155 L C -0.240 176.624 176.870 -0.009 0.000 1.115 155 L CA 0.192 54.983 54.840 -0.082 0.000 0.820 155 L CB -0.506 41.500 42.059 -0.089 0.000 0.944 155 L HN 0.287 nan 8.230 nan 0.000 0.452 156 D N 1.805 122.184 120.400 -0.034 0.000 2.803 156 D HA -0.170 4.473 4.640 0.005 0.000 0.233 156 D C -0.002 176.301 176.300 0.005 0.000 1.182 156 D CA 0.677 54.665 54.000 -0.019 0.000 0.726 156 D CB -1.042 39.748 40.800 -0.018 0.000 0.987 156 D HN 0.244 nan 8.370 nan 0.000 0.412 157 L N 0.584 121.808 121.223 0.002 0.000 2.473 157 L HA 0.256 4.599 4.340 0.005 0.000 0.268 157 L C -0.656 176.209 176.870 -0.009 0.000 1.215 157 L CA -1.188 53.657 54.840 0.008 0.000 0.823 157 L CB -0.267 41.760 42.059 -0.054 0.000 1.099 157 L HN 0.034 nan 8.230 nan 0.000 0.483 158 P HA 0.076 nan 4.420 nan 0.000 0.274 158 P C -0.464 176.815 177.300 -0.036 0.000 1.256 158 P CA -0.538 62.565 63.100 0.005 0.000 0.795 158 P CB 0.725 32.452 31.700 0.045 0.000 1.038 159 S N -1.663 114.018 115.700 -0.032 0.000 3.324 159 S HA 0.114 4.587 4.470 0.005 0.000 0.229 159 S C 0.764 175.332 174.600 -0.054 0.000 1.417 159 S CA -0.239 57.932 58.200 -0.049 0.000 1.211 159 S CB -1.422 61.757 63.200 -0.035 0.000 1.157 159 S HN 0.440 nan 8.310 nan 0.000 0.491 160 S N -0.216 115.439 115.700 -0.075 0.000 2.568 160 S HA 0.489 4.962 4.470 0.005 0.000 0.232 160 S C 1.365 175.890 174.600 -0.127 0.000 0.975 160 S CA -0.104 58.056 58.200 -0.068 0.000 0.949 160 S CB -0.389 62.812 63.200 0.002 0.000 0.829 160 S HN 1.424 nan 8.310 nan 0.000 0.479 161 G N 1.872 110.577 108.800 -0.160 0.000 2.283 161 G HA2 -0.261 3.702 3.960 0.005 0.000 0.280 161 G HA3 -0.261 3.702 3.960 0.005 0.000 0.280 161 G C -0.247 174.517 174.900 -0.227 0.000 1.029 161 G CA 0.653 45.655 45.100 -0.163 0.000 0.840 161 G HN 0.918 nan 8.290 nan 0.000 0.505 162 E N -3.282 116.665 120.200 -0.422 0.000 2.445 162 E HA 0.648 5.001 4.350 0.005 0.000 0.279 162 E C 0.684 176.715 176.600 -0.948 0.000 1.018 162 E CA -0.779 55.316 56.400 -0.508 0.000 0.816 162 E CB 1.226 30.711 29.700 -0.359 0.000 1.356 162 E HN 1.497 nan 8.360 nan 0.000 0.462 163 G N 0.166 108.634 108.800 -0.553 0.000 2.253 163 G HA2 -0.205 3.758 3.960 0.005 0.000 0.209 163 G HA3 -0.205 3.758 3.960 0.005 0.000 0.209 163 G C 0.379 175.491 174.900 0.352 0.000 0.997 163 G CA 0.116 45.023 45.100 -0.322 0.000 0.640 163 G HN 0.373 nan 8.290 nan 0.000 0.496 164 L N 0.726 122.075 121.223 0.210 0.000 3.267 164 L HA 0.540 4.883 4.340 0.005 0.000 0.289 164 L C 2.292 179.345 176.870 0.306 0.000 1.260 164 L CA 0.432 55.540 54.840 0.447 0.000 1.034 164 L CB 0.575 42.869 42.059 0.391 0.000 1.413 164 L HN 0.253 nan 8.230 nan 0.000 0.594 165 A N 0.547 123.447 122.820 0.133 0.000 1.978 165 A HA -0.261 4.062 4.320 0.005 0.000 0.220 165 A C 1.976 179.507 177.584 -0.089 0.000 1.170 165 A CA 1.482 53.521 52.037 0.004 0.000 0.636 165 A CB -0.526 18.445 19.000 -0.047 0.000 0.810 165 A HN 0.500 nan 8.150 nan 0.000 0.448 166 F N -0.117 119.702 119.950 -0.219 0.000 2.192 166 F HA -0.176 4.354 4.527 0.004 0.000 0.301 166 F C 1.321 176.757 175.800 -0.607 0.000 1.079 166 F CA 1.337 59.037 58.000 -0.499 0.000 1.303 166 F CB -0.355 38.280 39.000 -0.609 0.000 1.024 166 F HN 0.207 nan 8.300 nan 0.000 0.494 167 F N 0.056 119.896 119.950 -0.183 0.000 2.811 167 F HA 0.138 4.668 4.527 0.005 0.000 0.301 167 F C 0.608 176.303 175.800 -0.175 0.000 1.151 167 F CA 0.411 58.300 58.000 -0.186 0.000 1.412 167 F CB -0.651 38.401 39.000 0.087 0.000 1.113 167 F HN -0.290 nan 8.300 nan 0.000 0.579 168 T N 0.121 114.565 114.554 -0.182 0.000 2.840 168 T HA 0.353 4.706 4.350 0.005 0.000 0.287 168 T C -0.850 173.672 174.700 -0.296 0.000 0.991 168 T CA -0.335 61.699 62.100 -0.109 0.000 0.964 168 T CB 0.739 69.574 68.868 -0.055 0.000 0.954 168 T HN -0.243 nan 8.240 nan 0.000 0.438 169 F N 5.491 125.307 119.950 -0.223 0.000 2.309 169 F HA 0.297 4.827 4.527 0.005 0.000 0.366 169 F C -1.026 174.649 175.800 -0.208 0.000 1.104 169 F CA -2.322 55.515 58.000 -0.272 0.000 1.179 169 F CB 1.223 40.032 39.000 -0.319 0.000 1.437 169 F HN 0.403 nan 8.300 nan 0.000 0.528 170 P HA -0.149 nan 4.420 nan 0.000 0.222 170 P C 0.182 177.456 177.300 -0.044 0.000 1.147 170 P CA 1.344 64.411 63.100 -0.056 0.000 0.790 170 P CB 0.227 31.883 31.700 -0.073 0.000 0.780 171 N N -0.522 118.145 118.700 -0.055 0.000 2.314 171 N HA 0.186 4.929 4.740 0.005 0.000 0.200 171 N C 0.167 175.619 175.510 -0.097 0.000 1.135 171 N CA -0.121 52.897 53.050 -0.053 0.000 0.835 171 N CB 0.020 38.489 38.487 -0.031 0.000 0.989 171 N HN 0.201 nan 8.380 nan 0.000 0.478 172 I N 0.551 121.051 120.570 -0.116 0.000 2.420 172 I HA 0.259 4.432 4.170 0.005 0.000 0.282 172 I C 0.683 176.755 176.117 -0.075 0.000 1.019 172 I CA -0.435 60.766 61.300 -0.166 0.000 1.130 172 I CB 1.715 39.505 38.000 -0.349 0.000 1.262 172 I HN 0.005 nan 8.210 nan 0.000 0.454 173 A N 3.995 126.792 122.820 -0.038 0.000 1.929 173 A HA 0.003 4.326 4.320 0.005 0.000 0.216 173 A C 1.137 178.713 177.584 -0.013 0.000 1.176 173 A CA 0.967 52.994 52.037 -0.017 0.000 0.628 173 A CB 0.097 19.094 19.000 -0.004 0.000 0.816 173 A HN 0.549 nan 8.150 nan 0.000 0.444 174 S N -1.909 113.787 115.700 -0.008 0.000 2.779 174 S HA 0.564 5.037 4.470 0.005 0.000 0.293 174 S C 0.692 175.294 174.600 0.004 0.000 1.150 174 S CA 0.001 58.200 58.200 -0.001 0.000 1.057 174 S CB 1.300 64.505 63.200 0.009 0.000 1.021 174 S HN 0.744 nan 8.310 nan 0.000 0.485 175 A N 4.261 127.068 122.820 -0.021 0.000 1.883 175 A HA -0.020 4.303 4.320 0.005 0.000 0.217 175 A C 2.099 179.691 177.584 0.012 0.000 1.186 175 A CA 2.515 54.532 52.037 -0.033 0.000 0.624 175 A CB -1.565 17.398 19.000 -0.062 0.000 0.822 175 A HN 0.797 nan 8.150 nan 0.000 0.444 176 T N 0.180 114.737 114.554 0.006 0.000 2.635 176 T HA -0.187 4.166 4.350 0.005 0.000 0.267 176 T C 1.930 176.633 174.700 0.005 0.000 1.040 176 T CA 1.913 64.016 62.100 0.006 0.000 1.156 176 T CB -0.263 68.608 68.868 0.004 0.000 0.863 176 T HN 0.568 nan 8.240 nan 0.000 0.430 177 K N 0.023 120.430 120.400 0.011 0.000 2.097 177 K HA -0.026 4.297 4.320 0.005 0.000 0.206 177 K C 2.046 178.638 176.600 -0.014 0.000 1.049 177 K CA 1.119 57.406 56.287 0.001 0.000 0.933 177 K CB -0.331 32.176 32.500 0.011 0.000 0.717 177 K HN 0.287 nan 8.250 nan 0.000 0.442 178 F N 2.536 122.415 119.950 -0.118 0.000 2.146 178 F HA -0.140 4.390 4.527 0.005 0.000 0.298 178 F C 1.827 177.538 175.800 -0.149 0.000 1.096 178 F CA 1.480 59.373 58.000 -0.178 0.000 1.275 178 F CB 0.060 38.913 39.000 -0.244 0.000 1.008 178 F HN -0.172 nan 8.300 nan 0.000 0.480 179 K N -0.112 120.230 120.400 -0.095 0.000 2.147 179 K HA -0.214 4.109 4.320 0.005 0.000 0.205 179 K C 2.045 178.578 176.600 -0.113 0.000 1.049 179 K CA 1.756 57.982 56.287 -0.103 0.000 0.936 179 K CB -0.284 32.215 32.500 -0.002 0.000 0.722 179 K HN 0.464 nan 8.250 nan 0.000 0.446 180 Q N 0.434 120.169 119.800 -0.108 0.000 2.084 180 Q HA -0.156 4.187 4.340 0.005 0.000 0.202 180 Q C 2.133 178.055 176.000 -0.131 0.000 0.978 180 Q CA 1.045 56.798 55.803 -0.083 0.000 0.844 180 Q CB -0.105 28.598 28.738 -0.058 0.000 0.898 180 Q HN 0.182 nan 8.270 nan 0.000 0.426 181 L N -0.600 120.480 121.223 -0.238 0.000 2.072 181 L HA -0.144 4.199 4.340 0.005 0.000 0.205 181 L C 2.061 178.754 176.870 -0.295 0.000 1.079 181 L CA 1.650 56.329 54.840 -0.269 0.000 0.752 181 L CB -0.618 41.220 42.059 -0.368 0.000 0.906 181 L HN 0.143 nan 8.230 nan 0.000 0.436 182 Y N 0.469 120.399 120.300 -0.617 0.000 2.181 182 Y HA -0.222 4.331 4.550 0.005 0.000 0.288 182 Y C 2.700 178.512 175.900 -0.146 0.000 1.146 182 Y CA 1.879 59.714 58.100 -0.443 0.000 1.164 182 Y CB -0.091 38.056 38.460 -0.521 0.000 0.982 182 Y HN 0.149 nan 8.280 nan 0.000 0.515 183 R N -1.117 119.380 120.500 -0.004 0.000 2.081 183 R HA -0.169 4.174 4.340 0.005 0.000 0.235 183 R C 2.657 178.916 176.300 -0.068 0.000 1.131 183 R CA 1.352 57.452 56.100 -0.001 0.000 0.960 183 R CB -0.706 29.614 30.300 0.034 0.000 0.856 183 R HN 0.261 nan 8.270 nan 0.000 0.436 184 S N 0.494 116.147 115.700 -0.078 0.000 2.370 184 S HA -0.129 4.344 4.470 0.005 0.000 0.226 184 S C 1.990 176.540 174.600 -0.084 0.000 1.033 184 S CA 1.093 59.252 58.200 -0.068 0.000 1.011 184 S CB 0.005 63.170 63.200 -0.059 0.000 0.852 184 S HN 0.187 nan 8.310 nan 0.000 0.457 185 R N 0.552 120.984 120.500 -0.113 0.000 2.092 185 R HA 0.100 4.443 4.340 0.005 0.000 0.231 185 R C 2.384 178.575 176.300 -0.181 0.000 1.119 185 R CA 1.204 57.229 56.100 -0.125 0.000 0.970 185 R CB -0.916 29.330 30.300 -0.090 0.000 0.864 185 R HN 0.529 nan 8.270 nan 0.000 0.440 186 M N 0.785 120.243 119.600 -0.236 0.000 2.117 186 M HA -0.139 4.344 4.480 0.005 0.000 0.262 186 M C 1.274 177.503 176.300 -0.117 0.000 1.065 186 M CA 1.391 56.571 55.300 -0.200 0.000 1.114 186 M CB -0.325 32.175 32.600 -0.166 0.000 1.361 186 M HN 0.038 nan 8.290 nan 0.000 0.408 187 N N 0.148 118.793 118.700 -0.092 0.000 2.512 187 N HA -0.071 4.672 4.740 0.005 0.000 0.183 187 N C 1.671 177.147 175.510 -0.057 0.000 1.073 187 N CA 1.460 54.472 53.050 -0.064 0.000 0.911 187 N CB -0.286 38.172 38.487 -0.050 0.000 0.964 187 N HN 0.397 nan 8.380 nan 0.000 0.447 188 S N -0.519 115.141 115.700 -0.066 0.000 2.528 188 S HA 0.103 4.576 4.470 0.005 0.000 0.219 188 S C 0.713 175.281 174.600 -0.052 0.000 0.985 188 S CA -0.363 57.804 58.200 -0.053 0.000 0.914 188 S CB -0.065 63.103 63.200 -0.053 0.000 0.776 188 S HN -0.001 nan 8.310 nan 0.000 0.526 189 L N 3.049 124.233 121.223 -0.064 0.000 2.499 189 L HA 0.246 4.589 4.340 0.005 0.000 0.273 189 L C 0.099 176.950 176.870 -0.032 0.000 1.195 189 L CA 0.662 55.470 54.840 -0.053 0.000 0.882 189 L CB 0.075 42.097 42.059 -0.061 0.000 1.133 189 L HN 0.317 nan 8.230 nan 0.000 0.483 190 E N 6.355 126.542 120.200 -0.021 0.000 2.174 190 E HA 0.592 4.945 4.350 0.005 0.000 0.282 190 E C -0.483 176.114 176.600 -0.004 0.000 0.992 190 E CA -0.282 56.111 56.400 -0.012 0.000 0.803 190 E CB 1.235 30.929 29.700 -0.010 0.000 1.090 190 E HN 0.579 nan 8.360 nan 0.000 0.396 191 M N -0.597 119.001 119.600 -0.004 0.000 2.534 191 M HA 0.390 4.873 4.480 0.005 0.000 0.280 191 M C -0.455 175.845 176.300 0.000 0.000 1.217 191 M CA -1.093 54.208 55.300 0.002 0.000 0.893 191 M CB 1.670 34.274 32.600 0.006 0.000 1.730 191 M HN 0.339 nan 8.290 nan 0.000 0.483 192 T N -1.765 112.791 114.554 0.004 0.000 2.813 192 T HA 0.383 4.736 4.350 0.005 0.000 0.297 192 T C -2.188 172.512 174.700 0.001 0.000 1.036 192 T CA -0.997 61.104 62.100 0.002 0.000 1.044 192 T CB 0.231 69.102 68.868 0.004 0.000 0.993 192 T HN 0.570 nan 8.240 nan 0.000 0.535 193 P HA -0.030 nan 4.420 nan 0.000 0.218 193 P C 1.624 178.924 177.300 -0.000 0.000 1.148 193 P CA 1.369 64.467 63.100 -0.002 0.000 0.822 193 P CB -0.275 31.424 31.700 -0.003 0.000 0.784 194 A N -0.642 122.179 122.820 0.003 0.000 1.858 194 A HA -0.152 4.171 4.320 0.005 0.000 0.216 194 A C 2.324 179.913 177.584 0.008 0.000 1.190 194 A CA 1.829 53.869 52.037 0.005 0.000 0.617 194 A CB -1.639 17.365 19.000 0.006 0.000 0.827 194 A HN 0.023 nan 8.150 nan 0.000 0.443 195 V N 0.150 120.070 119.914 0.010 0.000 2.427 195 V HA -0.236 3.887 4.120 0.005 0.000 0.248 195 V C 2.638 178.740 176.094 0.013 0.000 1.051 195 V CA 2.171 64.481 62.300 0.016 0.000 1.048 195 V CB -0.846 30.989 31.823 0.020 0.000 0.666 195 V HN 0.650 nan 8.190 nan 0.000 0.456 196 R N -0.002 120.501 120.500 0.005 0.000 2.091 196 R HA -0.274 4.069 4.340 0.005 0.000 0.238 196 R C 2.403 178.701 176.300 -0.004 0.000 1.136 196 R CA 2.202 58.300 56.100 -0.002 0.000 0.959 196 R CB -0.241 30.054 30.300 -0.009 0.000 0.856 196 R HN 0.489 nan 8.270 nan 0.000 0.437 197 Q N 0.704 120.504 119.800 -0.001 0.000 2.084 197 Q HA -0.118 4.225 4.340 0.005 0.000 0.202 197 Q C 1.899 177.901 176.000 0.004 0.000 0.978 197 Q CA 1.762 57.564 55.803 -0.001 0.000 0.844 197 Q CB -0.057 28.681 28.738 0.000 0.000 0.898 197 Q HN 0.304 nan 8.270 nan 0.000 0.426 198 R N -0.914 119.592 120.500 0.010 0.000 2.115 198 R HA -0.021 4.322 4.340 0.005 0.000 0.226 198 R C 2.195 178.508 176.300 0.021 0.000 1.100 198 R CA 1.108 57.219 56.100 0.018 0.000 0.980 198 R CB -0.143 30.172 30.300 0.024 0.000 0.875 198 R HN 0.166 nan 8.270 nan 0.000 0.445 199 V N 1.351 121.277 119.914 0.019 0.000 2.358 199 V HA -0.228 3.895 4.120 0.005 0.000 0.246 199 V C 2.219 178.314 176.094 0.002 0.000 1.047 199 V CA 1.640 63.952 62.300 0.021 0.000 1.035 199 V CB -0.308 31.525 31.823 0.016 0.000 0.658 199 V HN 0.257 nan 8.190 nan 0.000 0.452 200 I N 0.042 120.607 120.570 -0.009 0.000 2.226 200 I HA -0.220 3.953 4.170 0.005 0.000 0.245 200 I C 2.608 178.727 176.117 0.003 0.000 1.100 200 I CA 1.646 62.937 61.300 -0.015 0.000 1.374 200 I CB -0.305 37.682 38.000 -0.021 0.000 1.057 200 I HN 0.340 nan 8.210 nan 0.000 0.413 201 E N 1.306 121.510 120.200 0.006 0.000 2.077 201 E HA -0.280 4.073 4.350 0.005 0.000 0.193 201 E C 1.929 178.537 176.600 0.012 0.000 0.989 201 E CA 1.436 57.843 56.400 0.010 0.000 0.800 201 E CB -0.063 29.643 29.700 0.011 0.000 0.746 201 E HN 0.292 nan 8.360 nan 0.000 0.452 202 E N -0.230 119.973 120.200 0.006 0.000 2.153 202 E HA -0.054 4.299 4.350 0.005 0.000 0.194 202 E C 1.745 178.294 176.600 -0.084 0.000 0.988 202 E CA 1.225 57.611 56.400 -0.023 0.000 0.811 202 E CB -0.452 29.246 29.700 -0.004 0.000 0.746 202 E HN 0.335 nan 8.360 nan 0.000 0.466 203 A N 0.694 123.511 122.820 -0.006 0.000 1.930 203 A HA -0.194 4.129 4.320 0.005 0.000 0.217 203 A C 1.993 179.707 177.584 0.217 0.000 1.175 203 A CA 1.661 53.760 52.037 0.102 0.000 0.627 203 A CB -0.340 18.763 19.000 0.171 0.000 0.815 203 A HN 0.181 nan 8.150 nan 0.000 0.443 204 K N -0.901 119.579 120.400 0.133 0.000 2.097 204 K HA -0.080 4.243 4.320 0.005 0.000 0.205 204 K C 2.070 178.736 176.600 0.110 0.000 1.050 204 K CA 1.650 58.016 56.287 0.132 0.000 0.938 204 K CB -0.399 32.128 32.500 0.045 0.000 0.718 204 K HN 0.434 nan 8.250 nan 0.000 0.442 205 T N 1.237 115.812 114.554 0.034 0.000 2.746 205 T HA -0.159 4.194 4.350 0.005 0.000 0.267 205 T C 2.002 176.662 174.700 -0.067 0.000 1.039 205 T CA 1.402 63.496 62.100 -0.011 0.000 1.142 205 T CB -0.269 68.596 68.868 -0.005 0.000 0.866 205 T HN 0.337 nan 8.240 nan 0.000 0.444 206 A N 0.844 123.595 122.820 -0.115 0.000 1.883 206 A HA -0.068 4.255 4.320 0.005 0.000 0.217 206 A C 2.001 179.433 177.584 -0.253 0.000 1.186 206 A CA 1.512 53.411 52.037 -0.230 0.000 0.624 206 A CB -1.087 17.718 19.000 -0.325 0.000 0.822 206 A HN 0.471 nan 8.150 nan 0.000 0.444 207 F N -0.087 119.791 119.950 -0.120 0.000 2.134 207 F HA -0.127 4.404 4.527 0.006 0.000 0.299 207 F C 2.169 177.891 175.800 -0.132 0.000 1.097 207 F CA 1.522 59.469 58.000 -0.089 0.000 1.264 207 F CB -0.357 38.635 39.000 -0.014 0.000 1.001 207 F HN 0.099 nan 8.300 nan 0.000 0.479 208 L N -0.608 120.651 121.223 0.060 0.000 2.083 208 L HA -0.249 4.094 4.340 0.005 0.000 0.209 208 L C 2.329 179.111 176.870 -0.147 0.000 1.083 208 L CA 1.068 55.895 54.840 -0.022 0.000 0.752 208 L CB -0.711 41.336 42.059 -0.019 0.000 0.899 208 L HN 0.192 nan 8.230 nan 0.000 0.433 209 L N -0.506 120.546 121.223 -0.285 0.000 2.131 209 L HA -0.205 4.139 4.340 0.005 0.000 0.210 209 L C 2.374 178.961 176.870 -0.472 0.000 1.092 209 L CA 1.034 55.596 54.840 -0.464 0.000 0.759 209 L CB -0.541 40.987 42.059 -0.885 0.000 0.903 209 L HN 0.388 nan 8.230 nan 0.000 0.435 210 N N 0.158 118.577 118.700 -0.467 0.000 2.171 210 N HA -0.092 4.651 4.740 0.005 0.000 0.184 210 N C 1.953 177.042 175.510 -0.702 0.000 1.021 210 N CA 1.255 53.971 53.050 -0.556 0.000 0.854 210 N CB 0.034 38.246 38.487 -0.458 0.000 0.994 210 N HN 0.326 nan 8.380 nan 0.000 0.426 211 I N 1.808 122.215 120.570 -0.271 0.000 2.179 211 I HA -0.279 3.894 4.170 0.005 0.000 0.242 211 I C 2.358 178.442 176.117 -0.055 0.000 1.088 211 I CA 1.188 62.475 61.300 -0.021 0.000 1.357 211 I CB -0.281 37.768 38.000 0.082 0.000 1.051 211 I HN 0.127 nan 8.210 nan 0.000 0.409 212 Q N 0.141 119.873 119.800 -0.113 0.000 2.124 212 Q HA -0.242 4.101 4.340 0.005 0.000 0.202 212 Q C 2.281 178.215 176.000 -0.110 0.000 0.977 212 Q CA 1.412 57.164 55.803 -0.085 0.000 0.850 212 Q CB -0.239 28.439 28.738 -0.100 0.000 0.901 212 Q HN 0.400 nan 8.270 nan 0.000 0.429 213 L N -0.080 121.012 121.223 -0.218 0.000 2.017 213 L HA -0.154 4.189 4.340 0.005 0.000 0.208 213 L C 1.836 178.607 176.870 -0.164 0.000 1.073 213 L CA 1.713 56.418 54.840 -0.224 0.000 0.745 213 L CB -0.514 41.359 42.059 -0.311 0.000 0.894 213 L HN 0.056 nan 8.230 nan 0.000 0.432 214 F N 0.647 120.535 119.950 -0.103 0.000 2.126 214 F HA -0.181 4.349 4.527 0.005 0.000 0.299 214 F C 2.513 178.277 175.800 -0.060 0.000 1.096 214 F CA 1.537 59.457 58.000 -0.133 0.000 1.255 214 F CB -1.145 37.866 39.000 0.018 0.000 0.997 214 F HN 0.248 nan 8.300 nan 0.000 0.479 215 E N -0.203 120.102 120.200 0.175 0.000 2.110 215 E HA -0.238 4.115 4.350 0.005 0.000 0.193 215 E C 2.157 178.797 176.600 0.068 0.000 0.988 215 E CA 1.257 57.729 56.400 0.120 0.000 0.804 215 E CB -0.309 29.441 29.700 0.082 0.000 0.745 215 E HN 0.520 nan 8.360 nan 0.000 0.458 216 E N 1.061 121.271 120.200 0.017 0.000 2.047 216 E HA -0.173 4.180 4.350 0.005 0.000 0.191 216 E C 2.202 178.804 176.600 0.004 0.000 0.987 216 E CA 0.611 57.008 56.400 -0.004 0.000 0.799 216 E CB 0.027 29.702 29.700 -0.042 0.000 0.752 216 E HN 0.212 nan 8.360 nan 0.000 0.449 217 L N 0.681 121.875 121.223 -0.048 0.000 2.079 217 L HA -0.216 4.127 4.340 0.005 0.000 0.210 217 L C 2.826 179.743 176.870 0.078 0.000 1.081 217 L CA 1.276 56.068 54.840 -0.081 0.000 0.752 217 L CB -0.505 41.303 42.059 -0.418 0.000 0.896 217 L HN 0.229 nan 8.230 nan 0.000 0.433 218 Q N 0.592 120.484 119.800 0.154 0.000 2.124 218 Q HA -0.250 4.093 4.340 0.005 0.000 0.202 218 Q C 1.986 178.095 176.000 0.182 0.000 0.977 218 Q CA 1.732 57.694 55.803 0.265 0.000 0.850 218 Q CB -0.057 28.838 28.738 0.262 0.000 0.901 218 Q HN 0.312 nan 8.270 nan 0.000 0.429 219 E N -0.275 120.004 120.200 0.132 0.000 2.106 219 E HA -0.096 4.257 4.350 0.005 0.000 0.192 219 E C 1.741 178.445 176.600 0.173 0.000 0.984 219 E CA 1.102 57.574 56.400 0.119 0.000 0.806 219 E CB -0.308 29.429 29.700 0.062 0.000 0.750 219 E HN 0.506 nan 8.360 nan 0.000 0.458 220 L N -0.226 121.088 121.223 0.153 0.000 2.201 220 L HA -0.088 4.255 4.340 0.005 0.000 0.212 220 L C 2.133 179.147 176.870 0.240 0.000 1.105 220 L CA 0.695 55.655 54.840 0.200 0.000 0.775 220 L CB -0.220 41.914 42.059 0.125 0.000 0.913 220 L HN 0.185 nan 8.230 nan 0.000 0.440 221 L N -1.139 120.199 121.223 0.192 0.000 2.509 221 L HA -0.015 4.328 4.340 0.005 0.000 0.222 221 L C 2.140 179.064 176.870 0.091 0.000 1.123 221 L CA 1.075 56.000 54.840 0.142 0.000 0.856 221 L CB -0.281 41.890 42.059 0.187 0.000 0.985 221 L HN 0.393 nan 8.230 nan 0.000 0.456 222 T N -6.277 108.360 114.554 0.139 0.000 2.980 222 T HA 0.190 4.543 4.350 0.005 0.000 0.252 222 T C 0.472 175.272 174.700 0.167 0.000 0.962 222 T CA -0.273 61.886 62.100 0.098 0.000 0.932 222 T CB 0.186 69.114 68.868 0.101 0.000 1.188 222 T HN 0.266 nan 8.240 nan 0.000 0.500 223 H N 0.000 119.097 119.070 0.045 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.069 56.048 0.035 0.000 1.023 223 H CB 0.000 29.780 29.762 0.030 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496