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 2beo_1_A DATA FIRST_RESID 2 DATA SEQUENCE NAQAEEFKKY LETNGIKPKQ FHKKELIFNQ WDPQEYCIFL YDGITKLTSI DATA SEQUENCE SENGTIMNLQ YYKGAFVIMS GFIDTETSVG YYNLEVISEQ ATAYVIKINE DATA SEQUENCE LKELLSKNLT HFFYVFQTLQ KQVSYSLAKF NDFSINGKLG SICGQLLILT DATA SEQUENCE YVYGKETPDG IKITLDNLTM QELXXXXXXX XXXAVSRIIS KLKQEKVIVY DATA SEQUENCE KNSCFYVQNL DYLKRYAPKL DEWFYLACPA TWGKLN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.554 175.510 0.074 0.000 1.280 2 N CA 0.000 53.096 53.050 0.077 0.000 0.885 2 N CB 0.000 38.567 38.487 0.133 0.000 1.341 3 A N 2.711 125.561 122.820 0.049 0.000 1.929 3 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 3 A C 1.611 179.206 177.584 0.018 0.000 1.176 3 A CA 1.350 53.413 52.037 0.044 0.000 0.628 3 A CB -0.282 18.737 19.000 0.031 0.000 0.816 3 A HN 0.781 nan 8.150 nan 0.000 0.444 4 Q N -0.528 119.257 119.800 -0.024 0.000 2.096 4 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 4 Q C 2.352 178.107 176.000 -0.409 0.000 0.982 4 Q CA 1.532 57.250 55.803 -0.142 0.000 0.850 4 Q CB -0.349 28.338 28.738 -0.084 0.000 0.901 4 Q HN 0.689 nan 8.270 nan 0.000 0.422 5 A N 0.714 123.342 122.820 -0.320 0.000 1.968 5 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 5 A C 1.902 179.613 177.584 0.212 0.000 1.169 5 A CA 0.862 52.815 52.037 -0.139 0.000 0.638 5 A CB -0.175 19.011 19.000 0.309 0.000 0.812 5 A HN 0.177 nan 8.150 nan 0.000 0.446 6 E N 0.085 120.400 120.200 0.191 0.000 2.110 6 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 6 E C 1.820 178.489 176.600 0.115 0.000 0.988 6 E CA 1.003 57.538 56.400 0.225 0.000 0.804 6 E CB -0.147 29.657 29.700 0.173 0.000 0.745 6 E HN 0.552 nan 8.360 nan 0.000 0.458 7 E N -0.165 120.087 120.200 0.085 0.000 2.150 7 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 7 E C 1.865 178.482 176.600 0.029 0.000 0.985 7 E CA 0.351 56.831 56.400 0.133 0.000 0.814 7 E CB -0.305 29.538 29.700 0.239 0.000 0.752 7 E HN 0.202 nan 8.360 nan 0.000 0.466 8 F N 2.164 121.877 119.950 -0.394 0.000 2.146 8 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 8 F C 2.371 177.790 175.800 -0.635 0.000 1.096 8 F CA 1.363 58.849 58.000 -0.855 0.000 1.275 8 F CB -0.104 38.319 39.000 -0.962 0.000 1.008 8 F HN -0.131 nan 8.300 nan 0.000 0.480 9 K N 0.602 120.785 120.400 -0.363 0.000 2.020 9 K HA -0.262 4.057 4.320 -0.001 0.000 0.212 9 K C 2.215 178.560 176.600 -0.424 0.000 1.050 9 K CA 1.970 58.000 56.287 -0.429 0.000 0.929 9 K CB -0.255 32.123 32.500 -0.202 0.000 0.714 9 K HN 0.218 nan 8.250 nan 0.000 0.443 10 K N -0.484 119.789 120.400 -0.212 0.000 2.032 10 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 10 K C 2.235 178.740 176.600 -0.158 0.000 1.048 10 K CA 1.934 58.142 56.287 -0.131 0.000 0.927 10 K CB -0.401 32.084 32.500 -0.025 0.000 0.712 10 K HN 0.249 nan 8.250 nan 0.000 0.441 11 Y N 1.706 121.804 120.300 -0.336 0.000 2.128 11 Y HA -0.216 4.333 4.550 -0.001 0.000 0.284 11 Y C 1.808 177.454 175.900 -0.423 0.000 1.154 11 Y CA 1.466 59.359 58.100 -0.344 0.000 1.149 11 Y CB -0.275 37.919 38.460 -0.444 0.000 0.976 11 Y HN -0.033 nan 8.280 nan 0.000 0.505 12 L N -0.171 120.659 121.223 -0.656 0.000 2.131 12 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 12 L C 2.309 178.913 176.870 -0.442 0.000 1.092 12 L CA 1.628 56.061 54.840 -0.678 0.000 0.759 12 L CB -0.511 41.039 42.059 -0.848 0.000 0.903 12 L HN 0.303 nan 8.230 nan 0.000 0.435 13 E N -0.350 119.633 120.200 -0.362 0.000 2.107 13 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 13 E C 2.178 178.677 176.600 -0.169 0.000 0.982 13 E CA 1.704 57.995 56.400 -0.181 0.000 0.809 13 E CB -0.068 29.565 29.700 -0.112 0.000 0.756 13 E HN 0.565 nan 8.360 nan 0.000 0.459 14 T N -1.009 113.421 114.554 -0.206 0.000 2.915 14 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 14 T C 1.336 175.904 174.700 -0.220 0.000 1.071 14 T CA 1.281 63.277 62.100 -0.174 0.000 1.132 14 T CB -0.322 68.457 68.868 -0.147 0.000 0.878 14 T HN -0.008 nan 8.240 nan 0.000 0.479 15 N N 0.719 119.216 118.700 -0.337 0.000 2.370 15 N HA 0.392 5.132 4.740 -0.001 0.000 0.198 15 N C 1.269 176.655 175.510 -0.208 0.000 1.156 15 N CA 0.421 53.275 53.050 -0.328 0.000 0.839 15 N CB 0.047 38.216 38.487 -0.530 0.000 0.989 15 N HN 0.608 nan 8.380 nan 0.000 0.468 16 G N 0.360 109.067 108.800 -0.154 0.000 2.179 16 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.260 16 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.260 16 G C 0.008 174.875 174.900 -0.055 0.000 0.977 16 G CA -0.207 44.840 45.100 -0.088 0.000 0.641 16 G HN 0.208 nan 8.290 nan 0.000 0.533 17 I N 1.423 121.950 120.570 -0.071 0.000 2.436 17 I HA 0.422 4.591 4.170 -0.001 0.000 0.289 17 I C 0.507 176.703 176.117 0.132 0.000 1.083 17 I CA -0.277 61.033 61.300 0.017 0.000 1.372 17 I CB 1.128 39.124 38.000 -0.006 0.000 1.408 17 I HN -0.071 nan 8.210 nan 0.000 0.516 18 K N 8.795 129.262 120.400 0.113 0.000 2.118 18 K HA 0.510 4.830 4.320 -0.001 0.000 0.267 18 K C -2.376 174.204 176.600 -0.032 0.000 0.991 18 K CA -2.052 54.284 56.287 0.081 0.000 0.916 18 K CB 0.537 33.038 32.500 0.002 0.000 1.041 18 K HN 0.209 nan 8.250 nan 0.000 0.455 19 P HA 0.192 nan 4.420 nan 0.000 0.275 19 P C -1.117 175.970 177.300 -0.355 0.000 1.228 19 P CA -0.340 62.322 63.100 -0.730 0.000 0.786 19 P CB 0.824 32.079 31.700 -0.742 0.000 0.927 20 K N 1.708 121.921 120.400 -0.311 0.000 2.324 20 K HA 0.332 4.651 4.320 -0.001 0.000 0.253 20 K C 0.007 176.358 176.600 -0.415 0.000 0.932 20 K CA -0.806 55.281 56.287 -0.332 0.000 0.799 20 K CB 1.768 34.072 32.500 -0.325 0.000 1.154 20 K HN 0.389 nan 8.250 nan 0.000 0.425 21 Q N 2.209 121.696 119.800 -0.522 0.000 2.243 21 Q HA 0.401 4.740 4.340 -0.001 0.000 0.252 21 Q C -1.018 174.494 176.000 -0.813 0.000 0.909 21 Q CA 0.006 55.530 55.803 -0.466 0.000 0.922 21 Q CB 0.884 29.435 28.738 -0.312 0.000 1.215 21 Q HN 0.414 nan 8.270 nan 0.000 0.427 22 F N 1.064 120.798 119.950 -0.360 0.000 2.588 22 F HA 0.434 4.961 4.527 -0.001 0.000 0.314 22 F C 0.494 175.986 175.800 -0.514 0.000 1.069 22 F CA -0.821 56.961 58.000 -0.364 0.000 0.931 22 F CB 1.602 40.504 39.000 -0.162 0.000 1.260 22 F HN 0.428 nan 8.300 nan 0.000 0.465 23 H N -0.194 118.979 119.070 0.172 0.000 2.754 23 H HA 0.334 4.890 4.556 -0.001 0.000 0.352 23 H C -0.662 174.714 175.328 0.081 0.000 1.213 23 H CA -1.159 54.944 56.048 0.092 0.000 1.244 23 H CB 1.667 31.458 29.762 0.049 0.000 1.843 23 H HN 0.444 nan 8.280 nan 0.000 0.587 24 K N 0.840 121.351 120.400 0.185 0.000 2.518 24 K HA -0.105 4.214 4.320 -0.001 0.000 0.276 24 K C 0.123 176.778 176.600 0.091 0.000 0.974 24 K CA 0.362 56.709 56.287 0.100 0.000 0.986 24 K CB 0.323 32.862 32.500 0.065 0.000 0.901 24 K HN 0.667 nan 8.250 nan 0.000 0.497 25 K N 0.001 120.437 120.400 0.060 0.000 3.495 25 K HA -0.259 4.061 4.320 -0.001 0.000 0.315 25 K C -0.472 176.165 176.600 0.060 0.000 1.301 25 K CA 1.435 57.752 56.287 0.050 0.000 0.985 25 K CB -0.917 31.610 32.500 0.046 0.000 1.244 25 K HN 0.678 nan 8.250 nan 0.000 0.433 26 E N 1.352 121.603 120.200 0.085 0.000 2.313 26 E HA 0.282 4.632 4.350 -0.001 0.000 0.276 26 E C -0.523 176.105 176.600 0.046 0.000 1.031 26 E CA -0.300 56.169 56.400 0.115 0.000 0.857 26 E CB 0.648 30.477 29.700 0.214 0.000 1.040 26 E HN 0.152 nan 8.360 nan 0.000 0.408 27 L N 6.421 127.671 121.223 0.044 0.000 2.264 27 L HA 0.257 4.596 4.340 -0.001 0.000 0.289 27 L C 0.806 177.628 176.870 -0.079 0.000 1.044 27 L CA -0.560 54.251 54.840 -0.048 0.000 0.807 27 L CB 0.798 42.855 42.059 -0.004 0.000 1.192 27 L HN 0.733 nan 8.230 nan 0.000 0.425 28 I N 3.202 123.582 120.570 -0.318 0.000 2.163 28 I HA -0.164 4.006 4.170 -0.001 0.000 0.240 28 I C 0.524 176.577 176.117 -0.107 0.000 1.081 28 I CA 1.646 62.683 61.300 -0.438 0.000 1.353 28 I CB -0.061 37.543 38.000 -0.660 0.000 1.054 28 I HN 0.515 nan 8.210 nan 0.000 0.407 29 F N 0.074 119.964 119.950 -0.099 0.000 2.613 29 F HA 0.642 5.169 4.527 -0.001 0.000 0.314 29 F C -0.717 175.124 175.800 0.067 0.000 1.075 29 F CA -1.626 56.388 58.000 0.024 0.000 0.945 29 F CB 0.694 39.760 39.000 0.110 0.000 1.310 29 F HN 0.003 nan 8.300 nan 0.000 0.467 30 N N 0.054 118.995 118.700 0.402 0.000 2.381 30 N HA 0.222 4.962 4.740 -0.001 0.000 0.294 30 N C 0.256 175.880 175.510 0.191 0.000 1.216 30 N CA -0.554 52.638 53.050 0.237 0.000 0.803 30 N CB 1.133 39.748 38.487 0.213 0.000 1.372 30 N HN 0.857 nan 8.380 nan 0.000 0.500 31 Q N -0.683 119.041 119.800 -0.126 0.000 2.297 31 Q HA -0.116 4.224 4.340 -0.001 0.000 0.208 31 Q C -0.100 175.585 176.000 -0.524 0.000 0.981 31 Q CA 1.485 57.039 55.803 -0.415 0.000 0.876 31 Q CB -0.385 27.923 28.738 -0.718 0.000 0.921 31 Q HN 0.808 nan 8.270 nan 0.000 0.446 32 W N 1.098 122.415 121.300 0.029 0.000 3.278 32 W HA 0.275 4.935 4.660 0.000 0.000 0.308 32 W C 0.189 176.703 176.519 -0.009 0.000 1.253 32 W CA -0.896 56.419 57.345 -0.050 0.000 1.759 32 W CB 0.339 29.779 29.460 -0.033 0.000 1.093 32 W HN -0.050 nan 8.180 nan 0.000 0.648 33 D N 2.574 123.093 120.400 0.199 0.000 2.358 33 D HA 0.021 4.660 4.640 -0.001 0.000 0.258 33 D C -1.024 175.317 176.300 0.069 0.000 1.223 33 D CA -1.391 52.710 54.000 0.169 0.000 0.886 33 D CB 1.504 42.457 40.800 0.256 0.000 1.120 33 D HN -0.029 nan 8.370 nan 0.000 0.482 34 P HA -0.055 nan 4.420 nan 0.000 0.236 34 P C 0.247 177.503 177.300 -0.074 0.000 1.177 34 P CA 0.282 63.381 63.100 -0.002 0.000 0.773 34 P CB 0.383 32.089 31.700 0.010 0.000 0.878 35 Q N 1.627 121.341 119.800 -0.145 0.000 2.295 35 Q HA 0.124 4.464 4.340 -0.001 0.000 0.259 35 Q C -0.223 175.413 176.000 -0.608 0.000 0.976 35 Q CA 0.021 55.613 55.803 -0.352 0.000 0.923 35 Q CB 0.245 28.741 28.738 -0.403 0.000 1.185 35 Q HN 0.029 nan 8.270 nan 0.000 0.410 36 E N 3.477 123.379 120.200 -0.496 0.000 2.277 36 E HA 0.302 4.652 4.350 -0.001 0.000 0.274 36 E C -0.755 175.503 176.600 -0.569 0.000 1.022 36 E CA -0.177 55.949 56.400 -0.456 0.000 0.853 36 E CB 0.661 30.217 29.700 -0.240 0.000 1.086 36 E HN 0.529 nan 8.360 nan 0.000 0.397 37 Y N -0.707 119.472 120.300 -0.202 0.000 2.665 37 Y HA 0.395 4.945 4.550 -0.001 0.000 0.336 37 Y C -0.240 175.594 175.900 -0.111 0.000 1.085 37 Y CA -1.211 56.815 58.100 -0.123 0.000 1.096 37 Y CB 1.731 40.136 38.460 -0.091 0.000 1.301 37 Y HN 0.544 nan 8.280 nan 0.000 0.493 38 C N 3.811 123.224 119.300 0.188 0.000 2.321 38 C HA 0.665 5.125 4.460 -0.001 0.000 0.323 38 C C -1.226 173.886 174.990 0.204 0.000 1.191 38 C CA -0.702 58.397 59.018 0.134 0.000 1.455 38 C CB -1.609 26.197 27.740 0.109 0.000 2.083 38 C HN 0.533 nan 8.230 nan 0.000 0.442 39 I N 6.553 127.241 120.570 0.196 0.000 2.291 39 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 39 I C -0.012 176.272 176.117 0.278 0.000 1.050 39 I CA -0.577 60.852 61.300 0.216 0.000 1.245 39 I CB 0.245 38.357 38.000 0.186 0.000 1.405 39 I HN 0.639 nan 8.210 nan 0.000 0.478 40 F N 8.445 128.531 119.950 0.227 0.000 2.462 40 F HA 0.302 4.828 4.527 -0.001 0.000 0.354 40 F C 0.000 176.004 175.800 0.339 0.000 1.192 40 F CA -1.076 57.112 58.000 0.312 0.000 1.173 40 F CB 0.400 39.647 39.000 0.412 0.000 1.402 40 F HN 0.342 nan 8.300 nan 0.000 0.595 41 L N 7.280 128.481 121.223 -0.038 0.000 2.485 41 L HA 0.059 4.399 4.340 -0.001 0.000 0.279 41 L C 0.119 176.814 176.870 -0.292 0.000 1.124 41 L CA 0.398 55.185 54.840 -0.088 0.000 0.888 41 L CB -0.124 41.929 42.059 -0.010 0.000 1.217 41 L HN 0.700 nan 8.230 nan 0.000 0.464 42 Y N 3.332 123.415 120.300 -0.361 0.000 2.230 42 Y HA 0.167 4.717 4.550 -0.001 0.000 0.294 42 Y C 0.519 176.364 175.900 -0.091 0.000 1.120 42 Y CA 0.837 58.731 58.100 -0.344 0.000 1.129 42 Y CB 0.371 38.812 38.460 -0.032 0.000 1.040 42 Y HN 0.770 nan 8.280 nan 0.000 0.519 43 D N -0.482 119.895 120.400 -0.038 0.000 2.879 43 D HA 0.498 5.138 4.640 -0.001 0.000 0.236 43 D C -0.539 175.770 176.300 0.015 0.000 1.171 43 D CA 0.543 54.502 54.000 -0.068 0.000 0.868 43 D CB 1.830 42.622 40.800 -0.013 0.000 1.598 43 D HN 0.601 nan 8.370 nan 0.000 0.497 44 G N 1.063 109.878 108.800 0.024 0.000 2.353 44 G HA2 0.100 4.060 3.960 -0.001 0.000 0.615 44 G HA3 0.100 4.060 3.960 -0.001 0.000 0.615 44 G C -1.416 173.523 174.900 0.064 0.000 1.280 44 G CA -0.571 44.556 45.100 0.045 0.000 1.000 44 G HN 0.584 nan 8.290 nan 0.000 0.516 45 I N 0.961 121.566 120.570 0.058 0.000 2.545 45 I HA 0.703 4.872 4.170 -0.001 0.000 0.292 45 I C 0.467 176.622 176.117 0.064 0.000 1.040 45 I CA -0.525 60.821 61.300 0.076 0.000 1.068 45 I CB 2.619 40.650 38.000 0.051 0.000 1.251 45 I HN 0.989 nan 8.210 nan 0.000 0.424 46 T N 1.592 116.208 114.554 0.103 0.000 2.865 46 T HA 0.687 5.036 4.350 -0.001 0.000 0.294 46 T C -1.019 173.759 174.700 0.131 0.000 1.119 46 T CA -1.037 61.113 62.100 0.084 0.000 1.007 46 T CB 2.340 71.242 68.868 0.057 0.000 1.225 46 T HN 0.706 nan 8.240 nan 0.000 0.515 47 K N 0.886 121.315 120.400 0.048 0.000 2.422 47 K HA 0.653 4.972 4.320 -0.001 0.000 0.251 47 K C -1.305 175.211 176.600 -0.140 0.000 0.933 47 K CA -1.212 55.027 56.287 -0.079 0.000 0.798 47 K CB 2.215 34.678 32.500 -0.061 0.000 1.238 47 K HN 0.533 nan 8.250 nan 0.000 0.428 48 L N 4.452 125.532 121.223 -0.237 0.000 2.259 48 L HA 0.298 4.637 4.340 -0.001 0.000 0.288 48 L C -0.498 176.247 176.870 -0.208 0.000 1.051 48 L CA 0.187 54.920 54.840 -0.178 0.000 0.824 48 L CB 0.965 42.928 42.059 -0.161 0.000 1.206 48 L HN 1.114 nan 8.230 nan 0.000 0.429 49 T N 1.344 115.837 114.554 -0.103 0.000 2.938 49 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 49 T C -0.262 174.487 174.700 0.083 0.000 1.028 49 T CA -0.676 61.396 62.100 -0.047 0.000 1.005 49 T CB 2.070 70.915 68.868 -0.039 0.000 1.157 49 T HN 0.515 nan 8.240 nan 0.000 0.550 50 S N 0.021 115.768 115.700 0.077 0.000 2.572 50 S HA 0.583 5.052 4.470 -0.001 0.000 0.274 50 S C -1.225 173.402 174.600 0.045 0.000 1.150 50 S CA -0.922 57.342 58.200 0.107 0.000 0.944 50 S CB 0.525 63.831 63.200 0.177 0.000 1.071 50 S HN 0.707 nan 8.310 nan 0.000 0.479 51 I N 4.691 125.271 120.570 0.017 0.000 2.312 51 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 51 I C 0.851 177.002 176.117 0.055 0.000 1.008 51 I CA -0.439 60.892 61.300 0.052 0.000 1.226 51 I CB 1.736 39.801 38.000 0.108 0.000 1.371 51 I HN 0.764 nan 8.210 nan 0.000 0.468 52 S N 4.919 120.656 115.700 0.062 0.000 2.617 52 S HA 0.164 4.634 4.470 -0.001 0.000 0.259 52 S C 0.984 175.638 174.600 0.090 0.000 1.301 52 S CA -0.627 57.611 58.200 0.062 0.000 0.984 52 S CB 1.013 64.242 63.200 0.048 0.000 0.954 52 S HN 0.551 nan 8.310 nan 0.000 0.572 53 E N 1.099 121.348 120.200 0.081 0.000 2.268 53 E HA -0.098 4.252 4.350 -0.001 0.000 0.195 53 E C 0.964 177.606 176.600 0.071 0.000 0.995 53 E CA 0.661 57.114 56.400 0.088 0.000 0.836 53 E CB -0.496 29.245 29.700 0.070 0.000 0.763 53 E HN 0.614 nan 8.360 nan 0.000 0.491 54 N N 0.065 118.800 118.700 0.059 0.000 2.521 54 N HA -0.031 4.709 4.740 -0.001 0.000 0.188 54 N C 1.350 176.892 175.510 0.054 0.000 1.146 54 N CA 0.947 54.026 53.050 0.048 0.000 0.893 54 N CB 0.243 38.753 38.487 0.038 0.000 0.975 54 N HN 0.293 nan 8.380 nan 0.000 0.451 55 G N 0.107 108.951 108.800 0.074 0.000 2.212 55 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.266 55 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.266 55 G C 0.357 175.298 174.900 0.068 0.000 0.978 55 G CA 0.862 46.010 45.100 0.080 0.000 0.632 55 G HN 0.561 nan 8.290 nan 0.000 0.537 56 T N -0.131 114.456 114.554 0.055 0.000 2.834 56 T HA 0.610 4.959 4.350 -0.001 0.000 0.298 56 T C 0.572 175.298 174.700 0.043 0.000 0.966 56 T CA -0.462 61.663 62.100 0.043 0.000 1.141 56 T CB 1.459 70.347 68.868 0.033 0.000 0.905 56 T HN 0.456 nan 8.240 nan 0.000 0.535 57 I N 4.013 124.605 120.570 0.037 0.000 2.416 57 I HA 0.231 4.401 4.170 -0.001 0.000 0.288 57 I C 0.363 176.489 176.117 0.016 0.000 1.051 57 I CA -0.485 60.834 61.300 0.031 0.000 1.375 57 I CB 0.775 38.794 38.000 0.031 0.000 1.407 57 I HN 0.411 nan 8.210 nan 0.000 0.516 58 M N 5.681 125.286 119.600 0.008 0.000 2.181 58 M HA 0.342 4.821 4.480 -0.001 0.000 0.323 58 M C -0.726 175.545 176.300 -0.048 0.000 1.004 58 M CA -0.933 54.359 55.300 -0.012 0.000 0.941 58 M CB 1.159 33.757 32.600 -0.003 0.000 1.579 58 M HN 0.366 nan 8.290 nan 0.000 0.427 59 N N 3.912 122.565 118.700 -0.079 0.000 2.422 59 N HA 0.335 5.075 4.740 -0.001 0.000 0.264 59 N C 0.701 176.068 175.510 -0.239 0.000 1.063 59 N CA -0.082 52.864 53.050 -0.174 0.000 0.959 59 N CB 1.715 40.113 38.487 -0.149 0.000 1.087 59 N HN 0.649 nan 8.380 nan 0.000 0.483 60 L N 0.694 121.731 121.223 -0.310 0.000 2.388 60 L HA 0.192 4.532 4.340 -0.001 0.000 0.209 60 L C 0.484 177.111 176.870 -0.404 0.000 1.061 60 L CA 0.443 55.101 54.840 -0.304 0.000 0.834 60 L CB 0.204 42.093 42.059 -0.282 0.000 1.029 60 L HN 0.438 nan 8.230 nan 0.000 0.473 61 Q N -1.075 118.375 119.800 -0.583 0.000 2.479 61 Q HA 0.378 4.717 4.340 -0.001 0.000 0.276 61 Q C -1.975 173.491 176.000 -0.892 0.000 0.989 61 Q CA -0.465 54.939 55.803 -0.664 0.000 0.864 61 Q CB 1.607 29.969 28.738 -0.627 0.000 1.444 61 Q HN 0.020 nan 8.270 nan 0.000 0.388 62 Y N 1.522 121.531 120.300 -0.486 0.000 2.393 62 Y HA 0.642 5.191 4.550 -0.001 0.000 0.341 62 Y C -0.968 174.593 175.900 -0.565 0.000 0.988 62 Y CA -0.502 57.363 58.100 -0.392 0.000 1.078 62 Y CB 1.593 39.948 38.460 -0.174 0.000 1.203 62 Y HN 0.514 nan 8.280 nan 0.000 0.453 63 Y N 1.218 121.525 120.300 0.011 0.000 2.446 63 Y HA 0.478 5.027 4.550 -0.001 0.000 0.345 63 Y C -0.126 175.762 175.900 -0.019 0.000 0.984 63 Y CA -1.321 56.719 58.100 -0.100 0.000 1.058 63 Y CB 2.053 40.470 38.460 -0.072 0.000 1.220 63 Y HN 0.420 nan 8.280 nan 0.000 0.455 64 K N 1.030 121.502 120.400 0.119 0.000 2.156 64 K HA 0.662 4.982 4.320 -0.001 0.000 0.250 64 K C 0.061 176.723 176.600 0.103 0.000 0.955 64 K CA -0.850 55.507 56.287 0.117 0.000 0.855 64 K CB 1.346 33.906 32.500 0.101 0.000 1.101 64 K HN 0.904 nan 8.250 nan 0.000 0.434 65 G N 1.305 110.143 108.800 0.063 0.000 2.367 65 G HA2 0.429 4.389 3.960 -0.001 0.000 0.280 65 G HA3 0.429 4.389 3.960 -0.001 0.000 0.280 65 G C -0.747 174.129 174.900 -0.040 0.000 1.175 65 G CA -0.408 44.681 45.100 -0.019 0.000 1.001 65 G HN 0.618 nan 8.290 nan 0.000 0.437 66 A N 2.276 125.100 122.820 0.006 0.000 2.318 66 A HA 0.900 5.219 4.320 -0.001 0.000 0.324 66 A C -1.202 176.577 177.584 0.325 0.000 1.170 66 A CA -0.632 51.433 52.037 0.047 0.000 0.810 66 A CB 1.304 20.378 19.000 0.124 0.000 1.198 66 A HN 0.914 nan 8.150 nan 0.000 0.484 67 F N 0.695 120.679 119.950 0.056 0.000 2.769 67 F HA 0.437 4.964 4.527 -0.001 0.000 0.313 67 F C -1.140 174.728 175.800 0.112 0.000 1.146 67 F CA -0.458 57.601 58.000 0.099 0.000 0.934 67 F CB 1.386 40.405 39.000 0.033 0.000 1.283 67 F HN 0.759 nan 8.300 nan 0.000 0.443 68 V N 4.535 124.183 119.914 -0.443 0.000 2.513 68 V HA 0.850 4.970 4.120 -0.001 0.000 0.299 68 V C -1.365 174.564 176.094 -0.276 0.000 1.035 68 V CA -0.368 61.817 62.300 -0.192 0.000 0.889 68 V CB 1.547 33.300 31.823 -0.116 0.000 0.988 68 V HN 0.589 nan 8.190 nan 0.000 0.440 69 I N 6.827 127.326 120.570 -0.119 0.000 2.466 69 I HA 0.573 4.742 4.170 -0.001 0.000 0.289 69 I C -0.140 175.974 176.117 -0.005 0.000 1.026 69 I CA -0.252 60.964 61.300 -0.140 0.000 1.078 69 I CB 1.994 39.874 38.000 -0.199 0.000 1.249 69 I HN 0.588 nan 8.210 nan 0.000 0.429 70 M N 4.165 123.739 119.600 -0.044 0.000 2.190 70 M HA 0.287 4.767 4.480 -0.001 0.000 0.312 70 M C 0.662 176.875 176.300 -0.144 0.000 0.990 70 M CA -0.340 54.910 55.300 -0.083 0.000 0.927 70 M CB 2.106 34.639 32.600 -0.110 0.000 1.571 70 M HN 0.688 nan 8.290 nan 0.000 0.427 71 S N 0.451 115.991 115.700 -0.265 0.000 2.558 71 S HA 0.291 4.761 4.470 -0.001 0.000 0.217 71 S C 0.629 175.047 174.600 -0.303 0.000 0.975 71 S CA -0.061 57.931 58.200 -0.346 0.000 0.912 71 S CB -0.016 62.757 63.200 -0.712 0.000 0.776 71 S HN 0.822 nan 8.310 nan 0.000 0.526 72 G N 0.256 108.888 108.800 -0.279 0.000 2.612 72 G HA2 0.613 4.572 3.960 -0.001 0.000 0.298 72 G HA3 0.613 4.572 3.960 -0.001 0.000 0.298 72 G C -1.124 173.622 174.900 -0.257 0.000 1.336 72 G CA -0.960 43.986 45.100 -0.256 0.000 0.953 72 G HN 0.164 nan 8.290 nan 0.000 0.482 73 F N 1.304 121.224 119.950 -0.049 0.000 2.484 73 F HA 0.196 4.722 4.527 -0.001 0.000 0.360 73 F C 1.913 177.698 175.800 -0.025 0.000 1.101 73 F CA -0.730 57.252 58.000 -0.031 0.000 1.251 73 F CB 1.054 40.039 39.000 -0.026 0.000 1.132 73 F HN 0.423 nan 8.300 nan 0.000 0.570 74 I N -0.407 120.265 120.570 0.170 0.000 2.163 74 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 74 I C 1.739 177.910 176.117 0.089 0.000 1.085 74 I CA 1.503 62.856 61.300 0.088 0.000 1.347 74 I CB -0.927 37.108 38.000 0.058 0.000 1.044 74 I HN 0.500 nan 8.210 nan 0.000 0.408 75 D N 0.680 121.146 120.400 0.110 0.000 2.146 75 D HA -0.118 4.521 4.640 -0.001 0.000 0.209 75 D C 2.357 178.690 176.300 0.056 0.000 0.973 75 D CA 2.364 56.408 54.000 0.073 0.000 0.860 75 D CB -0.275 40.563 40.800 0.063 0.000 1.015 75 D HN 0.523 nan 8.370 nan 0.000 0.465 76 T N -1.694 112.893 114.554 0.055 0.000 2.962 76 T HA -0.066 4.283 4.350 -0.001 0.000 0.270 76 T C 0.544 175.281 174.700 0.061 0.000 1.088 76 T CA 0.930 63.051 62.100 0.034 0.000 1.127 76 T CB -0.344 68.515 68.868 -0.014 0.000 0.883 76 T HN 0.347 nan 8.240 nan 0.000 0.493 77 E N 0.967 121.225 120.200 0.097 0.000 2.287 77 E HA -0.126 4.223 4.350 -0.001 0.000 0.229 77 E C -0.827 175.812 176.600 0.066 0.000 1.194 77 E CA 0.338 56.776 56.400 0.063 0.000 0.704 77 E CB -2.092 27.620 29.700 0.020 0.000 1.216 77 E HN 0.556 nan 8.360 nan 0.000 0.381 78 T N 0.448 115.091 114.554 0.149 0.000 2.912 78 T HA 0.377 4.726 4.350 -0.001 0.000 0.288 78 T C 0.109 174.875 174.700 0.110 0.000 1.030 78 T CA -0.387 61.805 62.100 0.154 0.000 1.020 78 T CB 1.533 70.529 68.868 0.213 0.000 1.056 78 T HN 0.254 nan 8.240 nan 0.000 0.480 79 S N 1.206 116.920 115.700 0.025 0.000 2.525 79 S HA 0.074 4.543 4.470 -0.001 0.000 0.285 79 S C 1.229 175.696 174.600 -0.222 0.000 1.283 79 S CA -0.681 57.451 58.200 -0.114 0.000 1.072 79 S CB 0.758 63.916 63.200 -0.070 0.000 0.867 79 S HN 0.514 nan 8.310 nan 0.000 0.492 80 V N 3.178 122.839 119.914 -0.422 0.000 2.871 80 V HA 0.374 4.494 4.120 -0.001 0.000 0.256 80 V C 1.117 177.024 176.094 -0.312 0.000 1.082 80 V CA 1.749 63.702 62.300 -0.580 0.000 1.105 80 V CB -0.377 31.008 31.823 -0.730 0.000 0.713 80 V HN 1.269 nan 8.190 nan 0.000 0.473 81 G N -1.919 106.621 108.800 -0.433 0.000 2.355 81 G HA2 0.317 4.276 3.960 -0.001 0.000 0.296 81 G HA3 0.317 4.276 3.960 -0.001 0.000 0.296 81 G C -1.889 172.497 174.900 -0.856 0.000 1.507 81 G CA -0.720 43.933 45.100 -0.745 0.000 0.823 81 G HN -0.117 nan 8.290 nan 0.000 0.569 82 Y N 1.345 121.201 120.300 -0.739 0.000 2.691 82 Y HA 0.568 5.118 4.550 -0.000 0.000 0.338 82 Y C 0.067 175.580 175.900 -0.645 0.000 1.148 82 Y CA -1.026 56.734 58.100 -0.566 0.000 1.430 82 Y CB -0.360 37.835 38.460 -0.441 0.000 1.303 82 Y HN 0.408 nan 8.280 nan 0.000 0.499 83 Y N 0.413 120.776 120.300 0.105 0.000 2.630 83 Y HA 0.517 5.066 4.550 -0.001 0.000 0.337 83 Y C 0.087 176.077 175.900 0.152 0.000 1.051 83 Y CA -1.420 56.742 58.100 0.103 0.000 1.121 83 Y CB 1.782 40.338 38.460 0.160 0.000 1.299 83 Y HN 0.269 nan 8.280 nan 0.000 0.498 84 N N 1.368 120.180 118.700 0.187 0.000 2.269 84 N HA 0.350 5.090 4.740 -0.001 0.000 0.304 84 N C -1.932 173.387 175.510 -0.319 0.000 1.072 84 N CA -0.647 52.369 53.050 -0.057 0.000 0.802 84 N CB 2.728 41.192 38.487 -0.039 0.000 1.348 84 N HN 0.413 nan 8.380 nan 0.000 0.484 85 L N 1.480 122.240 121.223 -0.771 0.000 2.335 85 L HA 0.314 4.654 4.340 -0.001 0.000 0.268 85 L C 0.209 176.830 176.870 -0.416 0.000 1.037 85 L CA -0.337 54.080 54.840 -0.706 0.000 0.895 85 L CB 0.225 41.582 42.059 -1.171 0.000 1.266 85 L HN 0.532 nan 8.230 nan 0.000 0.439 86 E N 3.009 123.075 120.200 -0.225 0.000 2.301 86 E HA 0.394 4.744 4.350 -0.001 0.000 0.275 86 E C -1.105 175.439 176.600 -0.094 0.000 1.030 86 E CA -0.724 55.599 56.400 -0.128 0.000 0.852 86 E CB 1.416 31.079 29.700 -0.062 0.000 1.060 86 E HN 0.418 nan 8.360 nan 0.000 0.401 87 V N 6.544 126.416 119.914 -0.070 0.000 2.498 87 V HA 0.082 4.201 4.120 -0.001 0.000 0.279 87 V C 1.087 177.188 176.094 0.012 0.000 1.048 87 V CA 0.132 62.414 62.300 -0.031 0.000 0.967 87 V CB 0.983 32.802 31.823 -0.007 0.000 0.988 87 V HN 0.728 nan 8.190 nan 0.000 0.473 88 I N 1.551 122.134 120.570 0.022 0.000 4.032 88 I HA 0.237 4.407 4.170 -0.001 0.000 0.313 88 I C 1.154 177.275 176.117 0.006 0.000 1.272 88 I CA 0.012 61.326 61.300 0.023 0.000 1.307 88 I CB 0.358 38.380 38.000 0.038 0.000 1.155 88 I HN 0.576 nan 8.210 nan 0.000 0.431 89 S N 1.304 117.009 115.700 0.008 0.000 2.624 89 S HA 0.235 4.704 4.470 -0.001 0.000 0.263 89 S C 0.852 175.468 174.600 0.026 0.000 1.287 89 S CA -0.408 57.792 58.200 0.001 0.000 0.990 89 S CB 1.288 64.491 63.200 0.004 0.000 0.950 89 S HN 0.327 nan 8.310 nan 0.000 0.561 90 E N 0.813 121.028 120.200 0.024 0.000 2.058 90 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 90 E C 0.310 176.967 176.600 0.095 0.000 0.997 90 E CA 1.262 57.693 56.400 0.053 0.000 0.801 90 E CB -0.040 29.683 29.700 0.038 0.000 0.746 90 E HN 0.669 nan 8.360 nan 0.000 0.450 91 Q N -1.241 118.600 119.800 0.069 0.000 2.421 91 Q HA 0.680 5.019 4.340 -0.001 0.000 0.280 91 Q C -1.484 174.538 176.000 0.036 0.000 1.085 91 Q CA -0.700 55.134 55.803 0.051 0.000 0.807 91 Q CB 2.692 31.462 28.738 0.053 0.000 1.405 91 Q HN 0.108 nan 8.270 nan 0.000 0.419 92 A N 0.958 123.797 122.820 0.031 0.000 2.520 92 A HA 0.781 5.100 4.320 -0.001 0.000 0.298 92 A C -1.071 176.585 177.584 0.120 0.000 1.051 92 A CA -0.589 51.490 52.037 0.069 0.000 0.690 92 A CB 1.904 20.939 19.000 0.058 0.000 1.281 92 A HN 0.515 nan 8.150 nan 0.000 0.402 93 T N 1.182 115.805 114.554 0.115 0.000 2.823 93 T HA 0.791 5.140 4.350 -0.001 0.000 0.279 93 T C -0.195 174.583 174.700 0.129 0.000 0.998 93 T CA 0.214 62.381 62.100 0.113 0.000 0.994 93 T CB 1.519 70.455 68.868 0.112 0.000 0.960 93 T HN 1.730 nan 8.240 nan 0.000 0.448 94 A N 2.397 125.288 122.820 0.118 0.000 2.589 94 A HA 0.680 4.999 4.320 -0.001 0.000 0.296 94 A C -2.056 175.548 177.584 0.032 0.000 1.062 94 A CA -0.864 51.244 52.037 0.118 0.000 0.686 94 A CB 1.061 20.102 19.000 0.068 0.000 1.282 94 A HN 0.763 nan 8.150 nan 0.000 0.404 95 Y N 1.125 121.550 120.300 0.208 0.000 2.385 95 Y HA 0.452 5.002 4.550 -0.001 0.000 0.341 95 Y C 0.187 176.190 175.900 0.172 0.000 0.965 95 Y CA -0.483 57.730 58.100 0.188 0.000 1.180 95 Y CB 1.617 40.206 38.460 0.214 0.000 1.139 95 Y HN 0.368 nan 8.280 nan 0.000 0.502 96 V N 6.516 126.567 119.914 0.228 0.000 2.385 96 V HA 0.336 4.456 4.120 -0.001 0.000 0.269 96 V C 0.046 176.244 176.094 0.173 0.000 1.043 96 V CA -0.643 61.739 62.300 0.137 0.000 0.906 96 V CB 0.520 32.356 31.823 0.022 0.000 0.995 96 V HN 0.674 nan 8.190 nan 0.000 0.467 97 I N 2.519 123.217 120.570 0.213 0.000 2.509 97 I HA 0.621 4.790 4.170 -0.001 0.000 0.293 97 I C -0.098 176.178 176.117 0.265 0.000 1.020 97 I CA -0.849 60.569 61.300 0.196 0.000 1.088 97 I CB 1.656 39.730 38.000 0.123 0.000 1.267 97 I HN 0.394 nan 8.210 nan 0.000 0.430 98 K N 4.489 125.012 120.400 0.204 0.000 2.382 98 K HA 0.110 4.430 4.320 -0.001 0.000 0.275 98 K C 0.798 177.420 176.600 0.036 0.000 1.009 98 K CA -0.127 56.222 56.287 0.103 0.000 0.970 98 K CB 1.347 33.870 32.500 0.039 0.000 0.934 98 K HN 0.670 nan 8.250 nan 0.000 0.479 99 I N 3.171 123.722 120.570 -0.032 0.000 2.194 99 I HA -0.369 3.801 4.170 -0.001 0.000 0.246 99 I C 2.020 178.126 176.117 -0.019 0.000 1.093 99 I CA 1.769 63.051 61.300 -0.031 0.000 1.355 99 I CB -0.357 37.601 38.000 -0.070 0.000 1.046 99 I HN 0.737 nan 8.210 nan 0.000 0.413 100 N N -0.093 118.594 118.700 -0.022 0.000 2.166 100 N HA -0.280 4.459 4.740 -0.001 0.000 0.186 100 N C 1.973 177.478 175.510 -0.008 0.000 1.019 100 N CA 1.402 54.444 53.050 -0.013 0.000 0.856 100 N CB -0.063 38.416 38.487 -0.013 0.000 0.993 100 N HN 0.399 nan 8.380 nan 0.000 0.426 101 E N 1.199 121.398 120.200 -0.002 0.000 2.038 101 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 101 E C 2.083 178.679 176.600 -0.007 0.000 1.000 101 E CA 0.898 57.296 56.400 -0.002 0.000 0.803 101 E CB -0.599 29.106 29.700 0.009 0.000 0.750 101 E HN 0.355 nan 8.360 nan 0.000 0.448 102 L N 1.138 122.361 121.223 -0.001 0.000 2.013 102 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 102 L C 2.390 179.228 176.870 -0.053 0.000 1.073 102 L CA 2.324 57.158 54.840 -0.010 0.000 0.753 102 L CB -0.598 41.459 42.059 -0.004 0.000 0.890 102 L HN 0.147 nan 8.230 nan 0.000 0.432 103 K N -0.363 120.007 120.400 -0.050 0.000 2.034 103 K HA -0.294 4.026 4.320 -0.001 0.000 0.214 103 K C 2.058 178.635 176.600 -0.038 0.000 1.051 103 K CA 2.223 58.477 56.287 -0.056 0.000 0.931 103 K CB -0.309 32.183 32.500 -0.014 0.000 0.715 103 K HN 0.718 nan 8.250 nan 0.000 0.446 104 E N 0.557 120.750 120.200 -0.012 0.000 2.107 104 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 104 E C 2.145 178.759 176.600 0.022 0.000 0.982 104 E CA 0.894 57.298 56.400 0.007 0.000 0.809 104 E CB -0.292 29.411 29.700 0.005 0.000 0.756 104 E HN 0.348 nan 8.360 nan 0.000 0.459 105 L N 0.709 121.945 121.223 0.022 0.000 2.017 105 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 105 L C 2.743 179.705 176.870 0.152 0.000 1.073 105 L CA 1.037 55.936 54.840 0.098 0.000 0.745 105 L CB -0.392 41.715 42.059 0.081 0.000 0.894 105 L HN 0.216 nan 8.230 nan 0.000 0.432 106 L N -1.077 120.143 121.223 -0.006 0.000 2.141 106 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 106 L C 2.605 179.462 176.870 -0.021 0.000 1.094 106 L CA 0.735 55.484 54.840 -0.152 0.000 0.763 106 L CB -0.489 41.160 42.059 -0.683 0.000 0.908 106 L HN 0.181 nan 8.230 nan 0.000 0.437 107 S N -0.283 115.429 115.700 0.019 0.000 2.442 107 S HA -0.093 4.376 4.470 -0.001 0.000 0.236 107 S C 1.610 176.268 174.600 0.096 0.000 1.007 107 S CA 1.069 59.337 58.200 0.113 0.000 0.965 107 S CB -0.057 63.193 63.200 0.082 0.000 0.773 107 S HN 0.327 nan 8.310 nan 0.000 0.504 108 K N 0.999 121.457 120.400 0.098 0.000 2.358 108 K HA 0.261 4.580 4.320 -0.001 0.000 0.200 108 K C 0.079 176.736 176.600 0.095 0.000 1.030 108 K CA 0.068 56.415 56.287 0.101 0.000 1.097 108 K CB 0.151 32.721 32.500 0.118 0.000 0.862 108 K HN 0.145 nan 8.250 nan 0.000 0.534 109 N N 1.130 119.857 118.700 0.045 0.000 2.629 109 N HA 0.060 4.800 4.740 -0.001 0.000 0.277 109 N C 0.187 175.643 175.510 -0.090 0.000 1.188 109 N CA -0.106 52.899 53.050 -0.075 0.000 0.835 109 N CB 1.009 39.323 38.487 -0.288 0.000 1.420 109 N HN -0.209 nan 8.380 nan 0.000 0.542 110 L N 2.272 123.429 121.223 -0.110 0.000 2.141 110 L HA 0.017 4.357 4.340 -0.001 0.000 0.209 110 L C 2.220 178.923 176.870 -0.277 0.000 1.094 110 L CA 1.643 56.332 54.840 -0.252 0.000 0.763 110 L CB -0.871 41.003 42.059 -0.309 0.000 0.908 110 L HN 0.553 nan 8.230 nan 0.000 0.437 111 T N -1.858 112.613 114.554 -0.138 0.000 2.720 111 T HA -0.245 4.105 4.350 -0.001 0.000 0.268 111 T C 1.691 176.323 174.700 -0.113 0.000 1.037 111 T CA 1.891 63.936 62.100 -0.090 0.000 1.144 111 T CB -0.422 68.259 68.868 -0.312 0.000 0.864 111 T HN 0.487 nan 8.240 nan 0.000 0.444 112 H N -1.006 118.038 119.070 -0.044 0.000 2.535 112 H HA 0.200 4.755 4.556 -0.001 0.000 0.273 112 H C 1.758 177.097 175.328 0.019 0.000 0.983 112 H CA 0.253 56.294 56.048 -0.012 0.000 1.238 112 H CB -0.024 29.710 29.762 -0.046 0.000 1.412 112 H HN 0.178 nan 8.280 nan 0.000 0.562 113 F N 0.439 120.332 119.950 -0.095 0.000 2.084 113 F HA -0.162 4.365 4.527 -0.001 0.000 0.296 113 F C 1.458 177.203 175.800 -0.091 0.000 1.111 113 F CA 1.065 58.971 58.000 -0.158 0.000 1.224 113 F CB -0.535 38.248 39.000 -0.361 0.000 0.991 113 F HN 0.030 nan 8.300 nan 0.000 0.471 114 F N -0.817 119.265 119.950 0.220 0.000 2.126 114 F HA -0.231 4.295 4.527 -0.001 0.000 0.299 114 F C 2.409 178.281 175.800 0.120 0.000 1.096 114 F CA 1.540 59.582 58.000 0.069 0.000 1.255 114 F CB -1.790 37.181 39.000 -0.047 0.000 0.997 114 F HN 0.121 nan 8.300 nan 0.000 0.479 115 Y N 0.691 121.088 120.300 0.162 0.000 2.097 115 Y HA -0.221 4.328 4.550 -0.001 0.000 0.282 115 Y C 2.300 178.165 175.900 -0.058 0.000 1.152 115 Y CA 1.639 59.749 58.100 0.017 0.000 1.136 115 Y CB -0.890 37.527 38.460 -0.073 0.000 0.975 115 Y HN -0.125 nan 8.280 nan 0.000 0.498 116 V N 0.290 119.945 119.914 -0.430 0.000 2.427 116 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 116 V C 2.253 178.228 176.094 -0.199 0.000 1.051 116 V CA 1.986 63.969 62.300 -0.529 0.000 1.048 116 V CB -1.112 30.498 31.823 -0.355 0.000 0.666 116 V HN 0.538 nan 8.190 nan 0.000 0.456 117 F N 0.560 120.468 119.950 -0.070 0.000 2.134 117 F HA -0.230 4.297 4.527 -0.001 0.000 0.299 117 F C 2.621 178.409 175.800 -0.020 0.000 1.097 117 F CA 2.106 60.130 58.000 0.040 0.000 1.264 117 F CB -0.128 38.980 39.000 0.181 0.000 1.001 117 F HN 0.070 nan 8.300 nan 0.000 0.479 118 Q N -0.118 119.843 119.800 0.269 0.000 2.291 118 Q HA -0.138 4.202 4.340 -0.001 0.000 0.205 118 Q C 1.907 177.901 176.000 -0.008 0.000 0.970 118 Q CA 1.775 57.673 55.803 0.159 0.000 0.876 118 Q CB -0.205 28.611 28.738 0.129 0.000 0.935 118 Q HN 0.405 nan 8.270 nan 0.000 0.455 119 T N 1.232 115.658 114.554 -0.214 0.000 2.777 119 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 119 T C 1.743 176.382 174.700 -0.102 0.000 1.040 119 T CA 0.746 62.641 62.100 -0.343 0.000 1.141 119 T CB -0.046 68.308 68.868 -0.857 0.000 0.868 119 T HN 0.124 nan 8.240 nan 0.000 0.444 120 L N 1.368 122.505 121.223 -0.143 0.000 2.046 120 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 120 L C 2.601 179.479 176.870 0.012 0.000 1.077 120 L CA 1.587 56.385 54.840 -0.070 0.000 0.747 120 L CB -1.188 40.752 42.059 -0.199 0.000 0.896 120 L HN 0.317 nan 8.230 nan 0.000 0.432 121 Q N -0.922 118.870 119.800 -0.014 0.000 2.135 121 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 121 Q C 2.225 178.345 176.000 0.200 0.000 0.981 121 Q CA 1.590 57.438 55.803 0.076 0.000 0.856 121 Q CB -0.087 28.716 28.738 0.109 0.000 0.902 121 Q HN 0.287 nan 8.270 nan 0.000 0.425 122 K N 0.875 121.427 120.400 0.253 0.000 1.985 122 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 122 K C 2.029 178.943 176.600 0.522 0.000 1.047 122 K CA 1.486 58.037 56.287 0.441 0.000 0.932 122 K CB -0.100 32.675 32.500 0.459 0.000 0.716 122 K HN 0.133 nan 8.250 nan 0.000 0.439 123 Q N -0.325 119.720 119.800 0.408 0.000 2.045 123 Q HA -0.199 4.141 4.340 -0.001 0.000 0.206 123 Q C 1.998 178.127 176.000 0.215 0.000 0.991 123 Q CA 2.020 57.998 55.803 0.291 0.000 0.851 123 Q CB -0.156 28.769 28.738 0.312 0.000 0.911 123 Q HN 0.127 nan 8.270 nan 0.000 0.418 124 V N 0.729 120.750 119.914 0.179 0.000 2.287 124 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 124 V C 2.418 178.597 176.094 0.141 0.000 1.053 124 V CA 2.130 64.504 62.300 0.124 0.000 1.027 124 V CB -0.821 31.055 31.823 0.089 0.000 0.646 124 V HN 0.533 nan 8.190 nan 0.000 0.447 125 S N -0.904 114.934 115.700 0.229 0.000 2.406 125 S HA -0.247 4.223 4.470 -0.001 0.000 0.228 125 S C 1.982 176.654 174.600 0.120 0.000 1.020 125 S CA 1.514 59.876 58.200 0.269 0.000 0.965 125 S CB -0.794 62.664 63.200 0.431 0.000 0.798 125 S HN 0.636 nan 8.310 nan 0.000 0.488 126 Y N 2.335 122.479 120.300 -0.260 0.000 2.128 126 Y HA -0.103 4.446 4.550 -0.001 0.000 0.284 126 Y C 2.792 178.433 175.900 -0.432 0.000 1.154 126 Y CA 1.581 59.102 58.100 -0.964 0.000 1.149 126 Y CB -0.865 36.988 38.460 -1.013 0.000 0.976 126 Y HN 0.321 nan 8.280 nan 0.000 0.505 127 S N 0.061 115.692 115.700 -0.115 0.000 2.356 127 S HA -0.180 4.289 4.470 -0.001 0.000 0.223 127 S C 2.011 176.572 174.600 -0.066 0.000 1.032 127 S CA 1.597 59.733 58.200 -0.107 0.000 1.005 127 S CB -0.579 62.613 63.200 -0.013 0.000 0.867 127 S HN 0.509 nan 8.310 nan 0.000 0.449 128 L N 0.652 121.875 121.223 -0.001 0.000 2.141 128 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 128 L C 2.631 179.552 176.870 0.086 0.000 1.094 128 L CA 1.041 55.938 54.840 0.095 0.000 0.763 128 L CB -0.510 41.612 42.059 0.106 0.000 0.908 128 L HN 0.331 nan 8.230 nan 0.000 0.437 129 A N -0.028 122.773 122.820 -0.031 0.000 1.854 129 A HA -0.193 4.127 4.320 -0.001 0.000 0.214 129 A C 2.319 179.850 177.584 -0.087 0.000 1.192 129 A CA 1.413 53.426 52.037 -0.041 0.000 0.611 129 A CB -0.325 18.636 19.000 -0.065 0.000 0.832 129 A HN 0.215 nan 8.150 nan 0.000 0.442 130 K N -1.480 118.776 120.400 -0.241 0.000 2.034 130 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 130 K C 1.771 178.387 176.600 0.027 0.000 1.051 130 K CA 1.936 58.111 56.287 -0.186 0.000 0.931 130 K CB -0.388 31.919 32.500 -0.321 0.000 0.715 130 K HN 0.465 nan 8.250 nan 0.000 0.446 131 F N 1.997 121.906 119.950 -0.069 0.000 2.134 131 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 131 F C 1.960 177.814 175.800 0.091 0.000 1.097 131 F CA 1.760 59.781 58.000 0.035 0.000 1.264 131 F CB -0.560 38.444 39.000 0.007 0.000 1.001 131 F HN 0.092 nan 8.300 nan 0.000 0.479 132 N N 0.120 118.780 118.700 -0.066 0.000 2.043 132 N HA -0.215 4.525 4.740 -0.001 0.000 0.193 132 N C 1.521 176.943 175.510 -0.147 0.000 1.037 132 N CA 2.003 54.965 53.050 -0.147 0.000 0.851 132 N CB -0.319 38.157 38.487 -0.019 0.000 1.027 132 N HN 0.164 nan 8.380 nan 0.000 0.422 133 D N -0.590 119.777 120.400 -0.056 0.000 2.144 133 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 133 D C 1.506 177.788 176.300 -0.030 0.000 0.984 133 D CA 0.657 54.643 54.000 -0.024 0.000 0.834 133 D CB -0.439 40.374 40.800 0.021 0.000 0.955 133 D HN 0.364 nan 8.370 nan 0.000 0.465 134 F N 1.625 121.481 119.950 -0.156 0.000 2.146 134 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 134 F C 2.277 177.947 175.800 -0.216 0.000 1.096 134 F CA 1.077 58.987 58.000 -0.149 0.000 1.275 134 F CB -0.157 38.783 39.000 -0.101 0.000 1.008 134 F HN -0.185 nan 8.300 nan 0.000 0.480 135 S N 0.936 116.367 115.700 -0.448 0.000 2.382 135 S HA -0.142 4.328 4.470 -0.001 0.000 0.228 135 S C 2.080 176.458 174.600 -0.370 0.000 1.027 135 S CA 1.680 59.572 58.200 -0.514 0.000 0.991 135 S CB -0.423 62.431 63.200 -0.578 0.000 0.823 135 S HN 0.422 nan 8.310 nan 0.000 0.469 136 I N 1.494 121.902 120.570 -0.269 0.000 2.270 136 I HA -0.032 4.137 4.170 -0.001 0.000 0.239 136 I C 1.399 177.412 176.117 -0.173 0.000 1.080 136 I CA 0.839 62.034 61.300 -0.174 0.000 1.383 136 I CB -0.182 37.758 38.000 -0.099 0.000 1.097 136 I HN 0.184 nan 8.210 nan 0.000 0.420 137 N N 0.693 119.293 118.700 -0.167 0.000 2.230 137 N HA 0.164 4.903 4.740 -0.001 0.000 0.202 137 N C 0.847 176.211 175.510 -0.244 0.000 1.119 137 N CA 0.776 53.733 53.050 -0.155 0.000 0.851 137 N CB 0.936 39.397 38.487 -0.043 0.000 0.990 137 N HN 0.454 nan 8.380 nan 0.000 0.497 138 G N 2.103 110.649 108.800 -0.422 0.000 2.564 138 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.273 138 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.273 138 G C 0.707 175.497 174.900 -0.184 0.000 1.242 138 G CA 0.154 44.914 45.100 -0.567 0.000 0.951 138 G HN 0.231 nan 8.290 nan 0.000 0.564 139 K N -0.292 120.131 120.400 0.038 0.000 2.280 139 K HA -0.012 4.307 4.320 -0.001 0.000 0.202 139 K C 2.594 179.229 176.600 0.059 0.000 1.047 139 K CA 1.317 57.706 56.287 0.172 0.000 0.942 139 K CB -0.205 32.386 32.500 0.151 0.000 0.739 139 K HN 0.331 nan 8.250 nan 0.000 0.457 140 L N 0.941 122.137 121.223 -0.045 0.000 2.046 140 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 140 L C 2.095 178.943 176.870 -0.036 0.000 1.077 140 L CA 1.989 56.769 54.840 -0.101 0.000 0.747 140 L CB -1.031 40.848 42.059 -0.300 0.000 0.896 140 L HN 0.145 nan 8.230 nan 0.000 0.432 141 G N -1.830 106.957 108.800 -0.021 0.000 2.418 141 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 141 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 141 G C 1.602 176.557 174.900 0.090 0.000 1.158 141 G CA 0.834 45.965 45.100 0.052 0.000 0.771 141 G HN 0.468 nan 8.290 nan 0.000 0.545 142 S N 0.369 116.150 115.700 0.136 0.000 2.359 142 S HA -0.083 4.386 4.470 -0.001 0.000 0.224 142 S C 2.294 176.947 174.600 0.088 0.000 1.035 142 S CA 0.907 59.185 58.200 0.130 0.000 1.018 142 S CB -0.138 63.164 63.200 0.170 0.000 0.876 142 S HN 0.240 nan 8.310 nan 0.000 0.448 143 I N 1.277 121.897 120.570 0.083 0.000 2.233 143 I HA -0.132 4.038 4.170 -0.001 0.000 0.243 143 I C 2.507 178.670 176.117 0.076 0.000 1.093 143 I CA 0.795 62.139 61.300 0.074 0.000 1.380 143 I CB -1.843 36.194 38.000 0.063 0.000 1.067 143 I HN 0.336 nan 8.210 nan 0.000 0.413 144 C N 1.289 120.646 119.300 0.095 0.000 2.401 144 C HA -0.137 4.323 4.460 -0.001 0.000 0.276 144 C C 3.048 178.086 174.990 0.080 0.000 1.233 144 C CA 0.991 60.078 59.018 0.114 0.000 1.753 144 C CB -1.839 26.008 27.740 0.178 0.000 2.029 144 C HN 0.665 nan 8.230 nan 0.000 0.478 145 G N 0.472 109.321 108.800 0.081 0.000 2.459 145 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 145 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 145 G C 1.540 176.490 174.900 0.082 0.000 1.183 145 G CA 1.173 46.317 45.100 0.074 0.000 0.776 145 G HN 0.793 nan 8.290 nan 0.000 0.552 146 Q N -0.006 119.842 119.800 0.079 0.000 2.119 146 Q HA 0.067 4.406 4.340 -0.001 0.000 0.201 146 Q C 2.453 178.503 176.000 0.083 0.000 0.972 146 Q CA 1.060 56.921 55.803 0.096 0.000 0.847 146 Q CB -0.438 28.354 28.738 0.091 0.000 0.903 146 Q HN 0.461 nan 8.270 nan 0.000 0.433 147 L N 0.096 121.352 121.223 0.054 0.000 2.093 147 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 147 L C 2.439 179.287 176.870 -0.036 0.000 1.085 147 L CA 0.462 55.309 54.840 0.012 0.000 0.755 147 L CB -0.386 41.655 42.059 -0.030 0.000 0.904 147 L HN 0.281 nan 8.230 nan 0.000 0.435 148 L N -0.199 120.996 121.223 -0.047 0.000 2.046 148 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 148 L C 2.374 179.146 176.870 -0.164 0.000 1.077 148 L CA 1.739 56.470 54.840 -0.180 0.000 0.747 148 L CB -0.423 41.576 42.059 -0.099 0.000 0.896 148 L HN 0.071 nan 8.230 nan 0.000 0.432 149 I N -1.014 119.599 120.570 0.071 0.000 2.179 149 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 149 I C 2.476 178.694 176.117 0.168 0.000 1.088 149 I CA 1.082 62.514 61.300 0.220 0.000 1.357 149 I CB -1.221 36.992 38.000 0.357 0.000 1.051 149 I HN 0.249 nan 8.210 nan 0.000 0.409 150 L N 0.595 121.907 121.223 0.149 0.000 2.043 150 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 150 L C 2.626 179.579 176.870 0.139 0.000 1.075 150 L CA 1.976 56.938 54.840 0.202 0.000 0.752 150 L CB -1.394 40.753 42.059 0.147 0.000 0.891 150 L HN 0.249 nan 8.230 nan 0.000 0.432 151 T N -1.893 112.648 114.554 -0.022 0.000 2.614 151 T HA -0.213 4.137 4.350 -0.001 0.000 0.263 151 T C 1.781 176.432 174.700 -0.083 0.000 1.055 151 T CA 1.645 63.678 62.100 -0.110 0.000 1.162 151 T CB -0.480 68.214 68.868 -0.290 0.000 0.863 151 T HN 0.127 nan 8.240 nan 0.000 0.414 152 Y N 1.099 121.276 120.300 -0.204 0.000 2.181 152 Y HA -0.068 4.481 4.550 -0.001 0.000 0.288 152 Y C 2.628 178.434 175.900 -0.158 0.000 1.146 152 Y CA -0.091 57.798 58.100 -0.351 0.000 1.164 152 Y CB -1.153 36.666 38.460 -1.068 0.000 0.982 152 Y HN 0.023 nan 8.280 nan 0.000 0.515 153 V N -2.173 117.778 119.914 0.062 0.000 2.488 153 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 153 V C 0.635 176.471 176.094 -0.429 0.000 1.046 153 V CA 1.571 63.794 62.300 -0.128 0.000 1.053 153 V CB -0.575 31.105 31.823 -0.238 0.000 0.679 153 V HN 0.369 nan 8.190 nan 0.000 0.458 154 Y N -0.144 120.210 120.300 0.090 0.000 2.706 154 Y HA 0.615 5.164 4.550 -0.001 0.000 0.255 154 Y C 0.981 176.894 175.900 0.022 0.000 1.163 154 Y CA -0.388 57.741 58.100 0.048 0.000 1.174 154 Y CB 0.310 38.786 38.460 0.027 0.000 1.200 154 Y HN 0.150 nan 8.280 nan 0.000 0.544 155 G N 1.318 110.186 108.800 0.113 0.000 2.371 155 G HA2 0.663 4.623 3.960 -0.001 0.000 0.326 155 G HA3 0.663 4.623 3.960 -0.001 0.000 0.326 155 G C -0.746 174.186 174.900 0.054 0.000 1.127 155 G CA -0.720 44.418 45.100 0.064 0.000 0.885 155 G HN 0.074 nan 8.290 nan 0.000 0.477 156 K N 1.923 122.350 120.400 0.046 0.000 2.501 156 K HA 0.325 4.645 4.320 -0.001 0.000 0.252 156 K C -1.267 175.362 176.600 0.048 0.000 0.934 156 K CA -0.888 55.426 56.287 0.045 0.000 0.797 156 K CB 2.966 35.495 32.500 0.048 0.000 1.270 156 K HN 0.420 nan 8.250 nan 0.000 0.431 157 E N 1.737 121.960 120.200 0.038 0.000 2.290 157 E HA 0.154 4.503 4.350 -0.001 0.000 0.277 157 E C -0.288 176.340 176.600 0.046 0.000 1.035 157 E CA 0.272 56.695 56.400 0.039 0.000 0.873 157 E CB 1.043 30.755 29.700 0.020 0.000 1.029 157 E HN 0.627 nan 8.360 nan 0.000 0.419 158 T N 0.173 114.763 114.554 0.060 0.000 2.889 158 T HA 0.340 4.689 4.350 -0.001 0.000 0.315 158 T C -2.227 172.493 174.700 0.033 0.000 1.291 158 T CA -2.132 60.000 62.100 0.053 0.000 1.028 158 T CB 1.477 70.394 68.868 0.081 0.000 1.235 158 T HN 0.038 nan 8.240 nan 0.000 0.491 159 P HA -0.190 nan 4.420 nan 0.000 0.226 159 P C 0.338 177.608 177.300 -0.051 0.000 1.154 159 P CA 1.514 64.601 63.100 -0.021 0.000 0.918 159 P CB -0.021 31.664 31.700 -0.025 0.000 0.790 160 D N -0.612 119.732 120.400 -0.093 0.000 2.563 160 D HA 0.268 4.908 4.640 -0.001 0.000 0.222 160 D C 1.072 177.284 176.300 -0.147 0.000 1.145 160 D CA 0.446 54.321 54.000 -0.209 0.000 1.001 160 D CB -0.703 39.851 40.800 -0.411 0.000 1.049 160 D HN 0.118 nan 8.370 nan 0.000 0.515 161 G N 2.900 111.678 108.800 -0.037 0.000 2.578 161 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.275 161 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.275 161 G C 0.149 175.128 174.900 0.132 0.000 1.271 161 G CA -0.055 45.075 45.100 0.050 0.000 0.941 161 G HN 0.555 nan 8.290 nan 0.000 0.564 162 I N 1.433 122.090 120.570 0.145 0.000 2.307 162 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 162 I C 0.754 176.940 176.117 0.115 0.000 1.021 162 I CA -0.406 60.956 61.300 0.103 0.000 1.224 162 I CB 1.479 39.492 38.000 0.022 0.000 1.376 162 I HN 0.428 nan 8.210 nan 0.000 0.470 163 K N 7.311 127.761 120.400 0.083 0.000 2.339 163 K HA 0.258 4.578 4.320 -0.001 0.000 0.286 163 K C -0.375 176.152 176.600 -0.122 0.000 1.050 163 K CA -0.568 55.625 56.287 -0.156 0.000 0.956 163 K CB 0.757 33.217 32.500 -0.067 0.000 0.990 163 K HN 0.462 nan 8.250 nan 0.000 0.475 164 I N 5.079 125.541 120.570 -0.181 0.000 2.347 164 I HA -0.000 4.169 4.170 -0.001 0.000 0.294 164 I C 0.575 176.647 176.117 -0.074 0.000 1.090 164 I CA 0.218 61.490 61.300 -0.047 0.000 1.314 164 I CB 0.524 38.544 38.000 0.034 0.000 1.423 164 I HN 0.550 nan 8.210 nan 0.000 0.503 165 T N 7.044 121.597 114.554 -0.002 0.000 3.327 165 T HA 0.297 4.647 4.350 -0.001 0.000 0.241 165 T C 0.496 175.150 174.700 -0.075 0.000 0.907 165 T CA -0.135 61.955 62.100 -0.017 0.000 0.931 165 T CB -0.553 68.346 68.868 0.050 0.000 1.112 165 T HN 0.264 nan 8.240 nan 0.000 0.589 166 L N 3.248 124.374 121.223 -0.162 0.000 2.264 166 L HA 0.289 4.628 4.340 -0.001 0.000 0.289 166 L C 0.004 176.758 176.870 -0.192 0.000 1.044 166 L CA -1.138 53.537 54.840 -0.275 0.000 0.807 166 L CB 0.868 42.709 42.059 -0.363 0.000 1.192 166 L HN 0.333 nan 8.230 nan 0.000 0.425 167 D N 2.992 123.295 120.400 -0.161 0.000 2.479 167 D HA -0.135 4.505 4.640 -0.001 0.000 0.257 167 D C 1.012 177.230 176.300 -0.138 0.000 1.230 167 D CA -0.067 53.860 54.000 -0.123 0.000 0.912 167 D CB 0.049 40.796 40.800 -0.089 0.000 1.130 167 D HN 0.641 nan 8.370 nan 0.000 0.515 168 N N 3.175 121.789 118.700 -0.143 0.000 2.228 168 N HA -0.334 4.405 4.740 -0.001 0.000 0.199 168 N C 1.559 176.996 175.510 -0.122 0.000 0.985 168 N CA 1.645 54.604 53.050 -0.151 0.000 0.909 168 N CB -0.576 37.828 38.487 -0.139 0.000 1.020 168 N HN 0.535 nan 8.380 nan 0.000 0.472 169 L N -0.717 120.448 121.223 -0.097 0.000 2.079 169 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 169 L C 2.007 178.826 176.870 -0.085 0.000 1.081 169 L CA 1.718 56.513 54.840 -0.075 0.000 0.752 169 L CB -0.714 41.312 42.059 -0.056 0.000 0.896 169 L HN 0.393 nan 8.230 nan 0.000 0.433 170 T N -1.191 113.296 114.554 -0.112 0.000 2.985 170 T HA -0.027 4.322 4.350 -0.001 0.000 0.266 170 T C 1.836 176.442 174.700 -0.157 0.000 1.076 170 T CA 0.655 62.676 62.100 -0.131 0.000 1.135 170 T CB 0.018 68.785 68.868 -0.168 0.000 0.890 170 T HN 0.111 nan 8.240 nan 0.000 0.480 171 M N 1.995 121.492 119.600 -0.172 0.000 2.557 171 M HA -0.009 4.470 4.480 -0.001 0.000 0.259 171 M C 2.200 178.404 176.300 -0.160 0.000 1.086 171 M CA 1.062 56.245 55.300 -0.196 0.000 1.096 171 M CB -0.833 31.609 32.600 -0.264 0.000 1.424 171 M HN 0.427 nan 8.290 nan 0.000 0.488 172 Q N -0.179 119.552 119.800 -0.116 0.000 2.331 172 Q HA -0.005 4.335 4.340 -0.001 0.000 0.203 172 Q C 1.339 177.304 176.000 -0.058 0.000 0.944 172 Q CA 0.950 56.705 55.803 -0.080 0.000 0.892 172 Q CB -0.401 28.303 28.738 -0.057 0.000 0.983 172 Q HN 0.329 nan 8.270 nan 0.000 0.482 173 E N 0.967 121.127 120.200 -0.066 0.000 2.268 173 E HA -0.036 4.314 4.350 -0.001 0.000 0.195 173 E C 0.897 177.474 176.600 -0.038 0.000 0.995 173 E CA 0.459 56.837 56.400 -0.036 0.000 0.836 173 E CB -0.324 29.350 29.700 -0.045 0.000 0.763 173 E HN 0.474 nan 8.360 nan 0.000 0.491 186 V N 0.120 120.039 119.914 0.008 0.000 3.405 186 V HA 0.391 4.511 4.120 -0.001 0.000 0.238 186 V C 0.370 176.467 176.094 0.004 0.000 1.592 186 V CA 0.157 62.459 62.300 0.003 0.000 0.936 186 V CB -0.141 31.681 31.823 -0.001 0.000 1.085 186 V HN 1.624 nan 8.190 nan 0.000 0.498 187 S N 2.634 118.332 115.700 -0.002 0.000 2.603 187 S HA 0.059 4.529 4.470 -0.001 0.000 0.220 187 S C 1.453 176.047 174.600 -0.009 0.000 0.967 187 S CA 0.767 58.964 58.200 -0.005 0.000 0.920 187 S CB -0.112 63.079 63.200 -0.015 0.000 0.773 187 S HN 0.857 nan 8.310 nan 0.000 0.529 188 R N 0.776 121.270 120.500 -0.010 0.000 2.073 188 R HA -0.013 4.326 4.340 -0.001 0.000 0.234 188 R C 1.797 178.087 176.300 -0.018 0.000 1.134 188 R CA 1.675 57.767 56.100 -0.015 0.000 0.952 188 R CB -0.586 29.706 30.300 -0.013 0.000 0.850 188 R HN 0.425 nan 8.270 nan 0.000 0.433 189 I N 0.858 121.420 120.570 -0.014 0.000 2.087 189 I HA -0.368 3.802 4.170 -0.001 0.000 0.240 189 I C 2.243 178.347 176.117 -0.022 0.000 1.054 189 I CA 1.718 63.009 61.300 -0.015 0.000 1.311 189 I CB -0.347 37.650 38.000 -0.006 0.000 1.024 189 I HN 0.183 nan 8.210 nan 0.000 0.402 190 I N -0.193 120.368 120.570 -0.015 0.000 2.248 190 I HA -0.343 3.827 4.170 -0.001 0.000 0.248 190 I C 2.487 178.578 176.117 -0.043 0.000 1.107 190 I CA 1.410 62.696 61.300 -0.024 0.000 1.373 190 I CB -0.411 37.598 38.000 0.016 0.000 1.055 190 I HN 0.221 nan 8.210 nan 0.000 0.418 191 S N 0.354 116.033 115.700 -0.035 0.000 2.356 191 S HA -0.241 4.229 4.470 -0.001 0.000 0.223 191 S C 1.998 176.568 174.600 -0.051 0.000 1.032 191 S CA 1.413 59.590 58.200 -0.039 0.000 1.005 191 S CB -0.266 62.916 63.200 -0.029 0.000 0.867 191 S HN 0.375 nan 8.310 nan 0.000 0.449 192 K N 1.167 121.536 120.400 -0.051 0.000 2.063 192 K HA -0.060 4.259 4.320 -0.001 0.000 0.208 192 K C 1.997 178.521 176.600 -0.126 0.000 1.048 192 K CA 1.095 57.345 56.287 -0.062 0.000 0.928 192 K CB -0.300 32.180 32.500 -0.033 0.000 0.713 192 K HN 0.292 nan 8.250 nan 0.000 0.442 193 L N 0.636 121.762 121.223 -0.163 0.000 2.046 193 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 193 L C 2.587 179.333 176.870 -0.206 0.000 1.077 193 L CA 1.401 56.076 54.840 -0.276 0.000 0.747 193 L CB -0.541 41.380 42.059 -0.231 0.000 0.896 193 L HN 0.174 nan 8.230 nan 0.000 0.432 194 K N -0.059 120.264 120.400 -0.128 0.000 2.057 194 K HA -0.253 4.066 4.320 -0.001 0.000 0.207 194 K C 2.236 178.793 176.600 -0.072 0.000 1.049 194 K CA 1.639 57.877 56.287 -0.081 0.000 0.931 194 K CB -0.047 32.430 32.500 -0.039 0.000 0.714 194 K HN 0.145 nan 8.250 nan 0.000 0.440 195 Q N 1.252 121.008 119.800 -0.073 0.000 2.084 195 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 195 Q C 1.046 177.006 176.000 -0.067 0.000 0.978 195 Q CA 1.695 57.465 55.803 -0.056 0.000 0.844 195 Q CB 0.145 28.855 28.738 -0.047 0.000 0.898 195 Q HN 0.284 nan 8.270 nan 0.000 0.426 196 E N 0.017 120.153 120.200 -0.105 0.000 2.511 196 E HA -0.022 4.328 4.350 -0.001 0.000 0.196 196 E C -0.519 176.013 176.600 -0.114 0.000 1.066 196 E CA 0.094 56.426 56.400 -0.113 0.000 0.871 196 E CB 0.131 29.727 29.700 -0.175 0.000 0.863 196 E HN 0.211 nan 8.360 nan 0.000 0.520 197 K N -0.290 120.046 120.400 -0.107 0.000 3.150 197 K HA -0.189 4.131 4.320 -0.001 0.000 0.267 197 K C 0.452 176.985 176.600 -0.111 0.000 1.028 197 K CA 0.030 56.264 56.287 -0.088 0.000 0.753 197 K CB -1.666 30.799 32.500 -0.058 0.000 1.288 197 K HN 0.047 nan 8.250 nan 0.000 0.473 198 V N -0.253 119.556 119.914 -0.176 0.000 2.575 198 V HA 0.080 4.200 4.120 -0.001 0.000 0.242 198 V C 1.135 177.138 176.094 -0.152 0.000 1.045 198 V CA 1.579 63.757 62.300 -0.203 0.000 1.065 198 V CB -0.163 31.410 31.823 -0.417 0.000 0.717 198 V HN 0.496 nan 8.190 nan 0.000 0.467 199 I N -1.033 119.439 120.570 -0.163 0.000 2.934 199 I HA 0.829 4.999 4.170 -0.001 0.000 0.306 199 I C -1.193 174.885 176.117 -0.065 0.000 1.110 199 I CA -1.110 60.097 61.300 -0.156 0.000 1.019 199 I CB 2.465 40.268 38.000 -0.329 0.000 1.227 199 I HN -0.113 nan 8.210 nan 0.000 0.434 200 V N 1.273 121.209 119.914 0.037 0.000 2.932 200 V HA 0.432 4.552 4.120 -0.001 0.000 0.307 200 V C -1.527 174.774 176.094 0.344 0.000 1.147 200 V CA -0.600 61.786 62.300 0.144 0.000 0.951 200 V CB 1.554 33.421 31.823 0.072 0.000 1.031 200 V HN 0.886 nan 8.190 nan 0.000 0.426 201 Y N 2.613 123.030 120.300 0.194 0.000 2.525 201 Y HA 0.709 5.258 4.550 -0.001 0.000 0.365 201 Y C 0.067 176.067 175.900 0.167 0.000 0.929 201 Y CA -0.473 57.777 58.100 0.249 0.000 1.196 201 Y CB 0.407 39.016 38.460 0.248 0.000 1.232 201 Y HN 0.840 nan 8.280 nan 0.000 0.613 202 K N 0.686 121.187 120.400 0.168 0.000 2.238 202 K HA 0.453 4.773 4.320 -0.001 0.000 0.239 202 K C -0.716 175.966 176.600 0.137 0.000 0.987 202 K CA -0.593 55.737 56.287 0.072 0.000 0.857 202 K CB 0.993 33.520 32.500 0.045 0.000 1.154 202 K HN 0.367 nan 8.250 nan 0.000 0.439 203 N N -0.036 118.737 118.700 0.122 0.000 2.497 203 N HA 0.081 4.821 4.740 -0.001 0.000 0.284 203 N C -1.461 174.024 175.510 -0.041 0.000 1.459 203 N CA -0.388 52.683 53.050 0.034 0.000 0.899 203 N CB 0.914 39.446 38.487 0.075 0.000 1.316 203 N HN 0.447 nan 8.380 nan 0.000 0.500 204 S N -0.254 115.365 115.700 -0.135 0.000 3.024 204 S HA 0.360 4.830 4.470 -0.001 0.000 0.316 204 S C 0.158 174.578 174.600 -0.301 0.000 1.197 204 S CA -0.697 57.321 58.200 -0.305 0.000 1.097 204 S CB -0.352 62.714 63.200 -0.223 0.000 1.471 204 S HN 0.427 nan 8.310 nan 0.000 0.543 205 C N 3.876 122.987 119.300 -0.316 0.000 3.311 205 C HA 0.737 5.197 4.460 -0.001 0.000 0.325 205 C C -1.827 173.050 174.990 -0.189 0.000 1.352 205 C CA -0.965 57.867 59.018 -0.310 0.000 1.308 205 C CB 0.889 28.384 27.740 -0.408 0.000 1.619 205 C HN 0.766 nan 8.230 nan 0.000 0.469 206 F N 3.459 123.185 119.950 -0.374 0.000 2.411 206 F HA 0.689 5.216 4.527 -0.001 0.000 0.352 206 F C -0.471 175.134 175.800 -0.324 0.000 1.123 206 F CA -0.641 57.262 58.000 -0.162 0.000 1.044 206 F CB 0.670 39.629 39.000 -0.068 0.000 1.135 206 F HN 0.613 nan 8.300 nan 0.000 0.461 207 Y N 2.639 122.973 120.300 0.057 0.000 2.567 207 Y HA 0.684 5.234 4.550 -0.001 0.000 0.333 207 Y C -0.511 175.332 175.900 -0.096 0.000 1.106 207 Y CA -1.043 57.048 58.100 -0.015 0.000 1.157 207 Y CB 1.791 40.246 38.460 -0.009 0.000 1.277 207 Y HN 0.127 nan 8.280 nan 0.000 0.490 208 V N 2.479 122.450 119.914 0.095 0.000 2.443 208 V HA 0.207 4.326 4.120 -0.001 0.000 0.293 208 V C -0.154 175.946 176.094 0.010 0.000 1.021 208 V CA -0.598 61.696 62.300 -0.009 0.000 0.848 208 V CB 1.508 33.294 31.823 -0.063 0.000 0.998 208 V HN 0.853 nan 8.190 nan 0.000 0.424 209 Q N 2.232 122.022 119.800 -0.017 0.000 2.396 209 Q HA 0.191 4.531 4.340 -0.001 0.000 0.220 209 Q C 0.506 176.490 176.000 -0.027 0.000 0.900 209 Q CA 0.264 56.054 55.803 -0.023 0.000 0.925 209 Q CB 0.610 29.327 28.738 -0.037 0.000 1.065 209 Q HN 0.643 nan 8.270 nan 0.000 0.535 210 N N 1.088 119.770 118.700 -0.030 0.000 2.791 210 N HA 0.065 4.805 4.740 -0.001 0.000 0.265 210 N C 0.300 175.818 175.510 0.013 0.000 1.580 210 N CA -0.057 52.991 53.050 -0.003 0.000 0.809 210 N CB 0.763 39.252 38.487 0.003 0.000 1.178 210 N HN 0.037 nan 8.380 nan 0.000 0.499 211 L N 1.367 122.579 121.223 -0.019 0.000 2.187 211 L HA -0.065 4.275 4.340 -0.001 0.000 0.213 211 L C 1.202 178.066 176.870 -0.010 0.000 1.100 211 L CA 1.897 56.709 54.840 -0.047 0.000 0.765 211 L CB -0.085 41.923 42.059 -0.085 0.000 0.904 211 L HN 0.312 nan 8.230 nan 0.000 0.437 212 D N -1.433 118.975 120.400 0.014 0.000 2.144 212 D HA -0.271 4.368 4.640 -0.001 0.000 0.199 212 D C 1.942 178.251 176.300 0.014 0.000 0.984 212 D CA 1.608 55.615 54.000 0.012 0.000 0.834 212 D CB -0.283 40.522 40.800 0.007 0.000 0.955 212 D HN 0.527 nan 8.370 nan 0.000 0.465 213 Y N 1.396 121.663 120.300 -0.056 0.000 2.181 213 Y HA -0.170 4.380 4.550 -0.001 0.000 0.288 213 Y C 2.279 178.175 175.900 -0.007 0.000 1.146 213 Y CA 1.250 59.325 58.100 -0.042 0.000 1.164 213 Y CB -0.191 38.276 38.460 0.012 0.000 0.982 213 Y HN -0.101 nan 8.280 nan 0.000 0.515 214 L N -0.143 121.203 121.223 0.204 0.000 2.027 214 L HA -0.221 4.118 4.340 -0.001 0.000 0.206 214 L C 2.295 179.189 176.870 0.040 0.000 1.074 214 L CA 1.667 56.587 54.840 0.133 0.000 0.745 214 L CB -0.510 41.575 42.059 0.044 0.000 0.898 214 L HN 0.082 nan 8.230 nan 0.000 0.433 215 K N -0.297 120.107 120.400 0.007 0.000 2.147 215 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 215 K C 2.187 178.759 176.600 -0.047 0.000 1.049 215 K CA 0.928 57.229 56.287 0.025 0.000 0.936 215 K CB -0.156 32.383 32.500 0.064 0.000 0.722 215 K HN 0.185 nan 8.250 nan 0.000 0.446 216 R N 0.273 120.666 120.500 -0.178 0.000 2.082 216 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 216 R C 1.441 177.519 176.300 -0.370 0.000 1.136 216 R CA 1.781 57.657 56.100 -0.373 0.000 0.935 216 R CB -0.237 29.639 30.300 -0.707 0.000 0.842 216 R HN 0.203 nan 8.270 nan 0.000 0.430 217 Y N -0.957 119.240 120.300 -0.171 0.000 2.546 217 Y HA 0.284 4.834 4.550 -0.001 0.000 0.287 217 Y C 0.704 176.565 175.900 -0.065 0.000 1.158 217 Y CA 0.411 58.427 58.100 -0.141 0.000 1.307 217 Y CB 0.576 38.924 38.460 -0.187 0.000 1.036 217 Y HN 0.195 nan 8.280 nan 0.000 0.532 218 A N 0.543 123.416 122.820 0.087 0.000 3.297 218 A HA 0.354 4.673 4.320 -0.001 0.000 0.304 218 A C -1.898 175.736 177.584 0.083 0.000 0.963 218 A CA -0.939 51.147 52.037 0.082 0.000 0.935 218 A CB 0.135 19.190 19.000 0.092 0.000 1.093 218 A HN -0.008 nan 8.150 nan 0.000 0.480 219 P HA -0.095 nan 4.420 nan 0.000 0.220 219 P C 1.228 178.583 177.300 0.093 0.000 1.152 219 P CA 1.014 64.151 63.100 0.061 0.000 0.812 219 P CB 0.422 32.127 31.700 0.009 0.000 0.792 220 K N 0.080 120.529 120.400 0.081 0.000 2.228 220 K HA 0.040 4.360 4.320 -0.001 0.000 0.202 220 K C 2.193 178.899 176.600 0.177 0.000 1.051 220 K CA 0.627 56.978 56.287 0.106 0.000 0.960 220 K CB -1.162 31.380 32.500 0.070 0.000 0.743 220 K HN 0.048 nan 8.250 nan 0.000 0.458 221 L N 0.287 121.609 121.223 0.165 0.000 2.072 221 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 221 L C 1.728 178.868 176.870 0.451 0.000 1.079 221 L CA 1.797 56.778 54.840 0.236 0.000 0.752 221 L CB -0.347 41.790 42.059 0.130 0.000 0.906 221 L HN 0.297 nan 8.230 nan 0.000 0.436 222 D N -0.140 120.488 120.400 0.380 0.000 2.104 222 D HA -0.302 4.338 4.640 -0.001 0.000 0.194 222 D C 2.078 178.621 176.300 0.405 0.000 0.994 222 D CA 1.527 55.822 54.000 0.492 0.000 0.830 222 D CB 0.077 41.113 40.800 0.393 0.000 0.959 222 D HN 0.287 nan 8.370 nan 0.000 0.452 223 E N -1.019 119.333 120.200 0.254 0.000 2.085 223 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 223 E C 1.967 178.709 176.600 0.236 0.000 0.994 223 E CA 1.060 57.547 56.400 0.145 0.000 0.801 223 E CB -0.395 29.369 29.700 0.107 0.000 0.743 223 E HN 0.543 nan 8.360 nan 0.000 0.453 224 W N 0.188 121.584 121.300 0.160 0.000 2.355 224 W HA -0.218 4.442 4.660 -0.001 0.000 0.309 224 W C 1.925 178.548 176.519 0.174 0.000 1.206 224 W CA 1.623 59.066 57.345 0.162 0.000 1.284 224 W CB -0.593 28.981 29.460 0.190 0.000 1.145 224 W HN 0.113 nan 8.180 nan 0.000 0.502 225 F N -0.394 119.746 119.950 0.317 0.000 2.234 225 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 225 F C 2.342 178.046 175.800 -0.161 0.000 1.087 225 F CA 2.003 60.051 58.000 0.081 0.000 1.340 225 F CB -1.032 38.225 39.000 0.430 0.000 1.031 225 F HN 0.055 nan 8.300 nan 0.000 0.500 226 Y N 0.094 120.261 120.300 -0.221 0.000 2.181 226 Y HA -0.190 4.360 4.550 -0.001 0.000 0.288 226 Y C 1.806 177.430 175.900 -0.460 0.000 1.146 226 Y CA 1.911 59.581 58.100 -0.715 0.000 1.164 226 Y CB -0.387 37.424 38.460 -1.081 0.000 0.982 226 Y HN 0.049 nan 8.280 nan 0.000 0.515 227 L N -0.768 120.251 121.223 -0.339 0.000 2.202 227 L HA 0.037 4.376 4.340 -0.001 0.000 0.205 227 L C 2.675 179.271 176.870 -0.456 0.000 1.083 227 L CA 0.841 55.450 54.840 -0.384 0.000 0.790 227 L CB -0.676 41.270 42.059 -0.188 0.000 0.942 227 L HN 0.255 nan 8.230 nan 0.000 0.452 228 A N -1.505 120.908 122.820 -0.679 0.000 1.930 228 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 228 A C 1.211 178.415 177.584 -0.635 0.000 1.176 228 A CA 0.755 52.311 52.037 -0.801 0.000 0.632 228 A CB -0.354 17.684 19.000 -1.602 0.000 0.819 228 A HN 0.498 nan 8.150 nan 0.000 0.445 229 C N 0.304 119.193 119.300 -0.685 0.000 3.335 229 C HA 0.349 4.809 4.460 -0.001 0.000 0.217 229 C C -1.506 173.355 174.990 -0.215 0.000 1.330 229 C CA -0.769 57.960 59.018 -0.481 0.000 1.470 229 C CB 0.651 27.937 27.740 -0.757 0.000 1.806 229 C HN 0.463 nan 8.230 nan 0.000 0.468 230 P HA -0.148 nan 4.420 nan 0.000 0.216 230 P C 1.589 178.915 177.300 0.043 0.000 1.153 230 P CA 2.150 65.154 63.100 -0.160 0.000 0.848 230 P CB 0.307 31.825 31.700 -0.302 0.000 0.787 231 A N 0.106 122.932 122.820 0.009 0.000 1.865 231 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 231 A C 2.403 180.045 177.584 0.095 0.000 1.191 231 A CA 2.845 54.911 52.037 0.048 0.000 0.623 231 A CB -2.019 16.992 19.000 0.018 0.000 0.826 231 A HN 0.215 nan 8.150 nan 0.000 0.444 232 T N -1.786 112.839 114.554 0.119 0.000 2.720 232 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 232 T C 1.475 176.279 174.700 0.173 0.000 1.037 232 T CA 1.538 63.746 62.100 0.181 0.000 1.144 232 T CB -0.354 68.696 68.868 0.304 0.000 0.864 232 T HN 0.730 nan 8.240 nan 0.000 0.444 233 W N 1.898 123.206 121.300 0.013 0.000 2.355 233 W HA 0.003 4.662 4.660 -0.001 0.000 0.309 233 W C 2.413 178.860 176.519 -0.120 0.000 1.206 233 W CA 1.134 58.337 57.345 -0.237 0.000 1.284 233 W CB -0.698 28.709 29.460 -0.089 0.000 1.145 233 W HN 0.229 nan 8.180 nan 0.000 0.502 234 G N 0.255 109.189 108.800 0.224 0.000 2.559 234 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 234 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 234 G C 1.424 176.279 174.900 -0.075 0.000 1.126 234 G CA 0.830 45.965 45.100 0.057 0.000 0.778 234 G HN 0.303 nan 8.290 nan 0.000 0.543 235 K N -0.261 120.106 120.400 -0.055 0.000 2.025 235 K HA 0.154 4.473 4.320 -0.001 0.000 0.207 235 K C 1.915 178.476 176.600 -0.065 0.000 1.049 235 K CA 0.701 56.970 56.287 -0.031 0.000 0.933 235 K CB -0.147 32.360 32.500 0.013 0.000 0.714 235 K HN 0.294 nan 8.250 nan 0.000 0.438 236 L N 0.890 122.053 121.223 -0.100 0.000 2.607 236 L HA 0.127 4.467 4.340 -0.001 0.000 0.228 236 L C 0.379 177.145 176.870 -0.175 0.000 1.123 236 L CA -0.292 54.503 54.840 -0.076 0.000 0.890 236 L CB -0.051 42.028 42.059 0.033 0.000 1.103 236 L HN 0.144 nan 8.230 nan 0.000 0.468 237 N N 0.000 118.485 118.700 -0.358 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 237 N CA 0.000 52.775 53.050 -0.458 0.000 0.885 237 N CB 0.000 37.784 38.487 -1.171 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667