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 1gdt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKASG SSSDRKGLDL DATA SEQUENCE LRMKVEEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDGISTD DATA SEQUENCE GEMGKMVVTI LSAVAQAERQ RILERTNEGR QEAMAKGVVF GRKRKIDRDA DATA SEQUENCE VLNMWQQGLG ASHISKTMNI ARSTVYKVIN ESN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 R N 0.926 121.375 120.500 -0.085 0.000 2.296 2 R HA 0.586 4.926 4.340 0.000 0.000 0.323 2 R C -0.807 175.286 176.300 -0.346 0.000 1.067 2 R CA -0.473 55.475 56.100 -0.253 0.000 0.946 2 R CB 0.234 30.468 30.300 -0.110 0.000 0.991 2 R HN 0.483 nan 8.270 nan 0.000 0.448 3 L N 4.647 125.566 121.223 -0.506 0.000 2.307 3 L HA 0.517 4.857 4.340 0.000 0.000 0.284 3 L C -1.305 175.219 176.870 -0.576 0.000 1.023 3 L CA -0.229 54.402 54.840 -0.349 0.000 0.810 3 L CB 0.848 42.783 42.059 -0.207 0.000 1.231 3 L HN 0.385 nan 8.230 nan 0.000 0.423 4 F N 2.308 122.218 119.950 -0.065 0.000 2.598 4 F HA 0.848 5.375 4.527 0.000 0.000 0.327 4 F C 0.721 176.490 175.800 -0.050 0.000 1.057 4 F CA -0.604 57.357 58.000 -0.064 0.000 0.957 4 F CB 2.320 41.296 39.000 -0.040 0.000 1.278 4 F HN 0.546 nan 8.300 nan 0.000 0.484 5 G N 0.470 109.376 108.800 0.177 0.000 2.707 5 G HA2 0.469 4.429 3.960 0.000 0.000 0.299 5 G HA3 0.469 4.429 3.960 0.000 0.000 0.299 5 G C -2.614 172.408 174.900 0.203 0.000 1.442 5 G CA -0.484 44.689 45.100 0.123 0.000 1.009 5 G HN 0.470 nan 8.290 nan 0.000 0.515 6 Y N 2.170 122.504 120.300 0.056 0.000 2.341 6 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 6 Y C 0.013 175.962 175.900 0.081 0.000 1.014 6 Y CA -0.932 57.217 58.100 0.083 0.000 1.111 6 Y CB 1.758 40.261 38.460 0.071 0.000 1.194 6 Y HN 0.806 nan 8.280 nan 0.000 0.462 7 A N 6.671 129.189 122.820 -0.502 0.000 2.469 7 A HA 0.951 5.271 4.320 0.000 0.000 0.299 7 A C -1.302 175.903 177.584 -0.632 0.000 1.098 7 A CA -0.986 50.807 52.037 -0.408 0.000 0.737 7 A CB 1.900 20.798 19.000 -0.169 0.000 1.312 7 A HN 0.836 nan 8.150 nan 0.000 0.414 8 R N -0.014 120.277 120.500 -0.350 0.000 2.604 8 R HA 0.637 4.977 4.340 0.000 0.000 0.261 8 R C -2.674 173.567 176.300 -0.098 0.000 1.080 8 R CA -0.364 55.597 56.100 -0.233 0.000 0.917 8 R CB 1.634 31.801 30.300 -0.221 0.000 1.252 8 R HN 1.290 nan 8.270 nan 0.000 0.456 9 V N 2.873 122.755 119.914 -0.053 0.000 3.120 9 V HA 0.294 4.415 4.120 0.000 0.000 0.303 9 V C 0.822 176.911 176.094 -0.008 0.000 1.238 9 V CA 0.271 62.555 62.300 -0.026 0.000 1.008 9 V CB 2.440 34.248 31.823 -0.025 0.000 1.064 9 V HN 1.068 nan 8.190 nan 0.000 0.434 10 S N 3.108 118.807 115.700 -0.002 0.000 2.344 10 S HA -0.135 4.335 4.470 0.000 0.000 0.217 10 S C 1.183 175.785 174.600 0.004 0.000 1.033 10 S CA 2.291 60.493 58.200 0.004 0.000 1.017 10 S CB -0.410 62.793 63.200 0.004 0.000 0.941 10 S HN 1.566 nan 8.310 nan 0.000 0.430 11 T N -2.889 111.666 114.554 0.002 0.000 3.336 11 T HA 0.282 4.632 4.350 0.000 0.000 0.273 11 T C 0.757 175.457 174.700 0.000 0.000 0.932 11 T CA 0.331 62.433 62.100 0.002 0.000 0.995 11 T CB -0.661 68.209 68.868 0.003 0.000 1.213 11 T HN 0.320 nan 8.240 nan 0.000 0.502 12 S N 2.905 118.604 115.700 -0.002 0.000 2.780 12 S HA -0.002 4.468 4.470 0.000 0.000 0.339 12 S C 1.419 176.016 174.600 -0.005 0.000 1.183 12 S CA -0.247 57.951 58.200 -0.003 0.000 1.358 12 S CB 0.084 63.281 63.200 -0.004 0.000 1.167 12 S HN 0.366 nan 8.310 nan 0.000 0.556 13 Q N 3.438 123.237 119.800 -0.003 0.000 2.224 13 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 13 Q C 1.563 177.560 176.000 -0.006 0.000 0.970 13 Q CA 1.723 57.523 55.803 -0.004 0.000 0.865 13 Q CB -0.045 28.693 28.738 -0.001 0.000 0.922 13 Q HN 0.831 nan 8.270 nan 0.000 0.445 14 Q N -0.425 119.372 119.800 -0.005 0.000 2.050 14 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 14 Q C 2.081 178.077 176.000 -0.007 0.000 0.980 14 Q CA 1.804 57.603 55.803 -0.005 0.000 0.840 14 Q CB -0.735 28.000 28.738 -0.004 0.000 0.898 14 Q HN 0.236 nan 8.270 nan 0.000 0.424 15 S N -0.371 115.324 115.700 -0.008 0.000 2.419 15 S HA -0.111 4.360 4.470 0.000 0.000 0.233 15 S C 1.659 176.250 174.600 -0.015 0.000 1.016 15 S CA 0.641 58.836 58.200 -0.010 0.000 0.974 15 S CB -0.170 63.024 63.200 -0.010 0.000 0.786 15 S HN 0.297 nan 8.310 nan 0.000 0.492 16 L N 1.837 123.050 121.223 -0.018 0.000 2.044 16 L HA 0.008 4.348 4.340 0.000 0.000 0.205 16 L C 1.861 178.718 176.870 -0.021 0.000 1.075 16 L CA 2.062 56.886 54.840 -0.026 0.000 0.747 16 L CB -0.913 41.131 42.059 -0.024 0.000 0.903 16 L HN 0.168 nan 8.230 nan 0.000 0.435 17 D N -0.134 120.258 120.400 -0.014 0.000 2.126 17 D HA -0.252 4.388 4.640 0.000 0.000 0.190 17 D C 2.246 178.538 176.300 -0.012 0.000 1.001 17 D CA 2.168 56.161 54.000 -0.012 0.000 0.841 17 D CB -0.341 40.454 40.800 -0.009 0.000 0.949 17 D HN 0.414 nan 8.370 nan 0.000 0.446 18 I N 0.710 121.273 120.570 -0.010 0.000 2.185 18 I HA -0.349 3.821 4.170 0.000 0.000 0.246 18 I C 2.446 178.558 176.117 -0.008 0.000 1.088 18 I CA 1.338 62.634 61.300 -0.008 0.000 1.347 18 I CB -0.389 37.607 38.000 -0.006 0.000 1.041 18 I HN 0.073 nan 8.210 nan 0.000 0.415 19 Q N 0.347 120.139 119.800 -0.012 0.000 1.965 19 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 19 Q C 2.507 178.499 176.000 -0.013 0.000 0.981 19 Q CA 1.793 57.588 55.803 -0.012 0.000 0.834 19 Q CB -0.409 28.313 28.738 -0.026 0.000 0.900 19 Q HN 0.351 nan 8.270 nan 0.000 0.426 20 V N 2.320 122.222 119.914 -0.020 0.000 2.317 20 V HA -0.363 3.757 4.120 0.000 0.000 0.251 20 V C 2.430 178.513 176.094 -0.018 0.000 1.065 20 V CA 2.534 64.822 62.300 -0.020 0.000 1.049 20 V CB -1.054 30.756 31.823 -0.022 0.000 0.651 20 V HN 0.456 nan 8.190 nan 0.000 0.450 21 R N 1.493 121.984 120.500 -0.015 0.000 2.075 21 R HA -0.032 4.308 4.340 0.000 0.000 0.232 21 R C 2.253 178.545 176.300 -0.012 0.000 1.126 21 R CA 1.586 57.677 56.100 -0.014 0.000 0.963 21 R CB -0.825 29.468 30.300 -0.012 0.000 0.858 21 R HN 0.409 nan 8.270 nan 0.000 0.435 22 A N 1.768 124.583 122.820 -0.008 0.000 2.015 22 A HA 0.026 4.347 4.320 0.000 0.000 0.219 22 A C 2.262 179.844 177.584 -0.004 0.000 1.163 22 A CA 0.849 52.884 52.037 -0.003 0.000 0.646 22 A CB -0.354 18.648 19.000 0.003 0.000 0.806 22 A HN 0.271 nan 8.150 nan 0.000 0.448 23 L N -0.703 120.516 121.223 -0.006 0.000 2.023 23 L HA -0.156 4.184 4.340 0.000 0.000 0.205 23 L C 2.601 179.458 176.870 -0.022 0.000 1.073 23 L CA 1.804 56.639 54.840 -0.008 0.000 0.745 23 L CB -0.483 41.573 42.059 -0.005 0.000 0.900 23 L HN 0.433 nan 8.230 nan 0.000 0.435 24 K N 0.600 120.984 120.400 -0.027 0.000 2.113 24 K HA -0.308 4.012 4.320 0.000 0.000 0.208 24 K C 1.691 178.272 176.600 -0.033 0.000 1.047 24 K CA 2.225 58.490 56.287 -0.036 0.000 0.928 24 K CB -0.208 32.272 32.500 -0.034 0.000 0.716 24 K HN 0.215 nan 8.250 nan 0.000 0.446 25 D N -0.713 119.673 120.400 -0.024 0.000 2.220 25 D HA -0.207 4.433 4.640 0.000 0.000 0.198 25 D C 1.305 177.591 176.300 -0.024 0.000 1.001 25 D CA 1.756 55.744 54.000 -0.020 0.000 0.875 25 D CB 0.085 40.877 40.800 -0.013 0.000 0.921 25 D HN 0.403 nan 8.370 nan 0.000 0.454 26 A N -0.994 121.810 122.820 -0.028 0.000 1.999 26 A HA 0.468 4.788 4.320 0.000 0.000 0.200 26 A C 1.504 179.058 177.584 -0.049 0.000 1.363 26 A CA 0.437 52.454 52.037 -0.033 0.000 0.844 26 A CB 0.202 19.187 19.000 -0.026 0.000 0.954 26 A HN 0.215 nan 8.150 nan 0.000 0.481 27 G N -0.012 108.755 108.800 -0.055 0.000 2.716 27 G HA2 0.437 4.397 3.960 0.000 0.000 0.333 27 G HA3 0.437 4.397 3.960 0.000 0.000 0.333 27 G C 0.538 175.388 174.900 -0.084 0.000 1.168 27 G CA 0.235 45.285 45.100 -0.083 0.000 1.064 27 G HN 0.295 nan 8.290 nan 0.000 0.479 28 V N 2.601 122.464 119.914 -0.084 0.000 2.407 28 V HA 0.006 4.126 4.120 0.000 0.000 0.248 28 V C 1.277 177.317 176.094 -0.089 0.000 1.055 28 V CA 1.194 63.449 62.300 -0.075 0.000 1.049 28 V CB -0.198 31.587 31.823 -0.064 0.000 0.662 28 V HN 0.348 nan 8.190 nan 0.000 0.455 29 K N 1.189 121.517 120.400 -0.120 0.000 2.315 29 K HA 0.121 4.442 4.320 0.000 0.000 0.281 29 K C 1.032 177.549 176.600 -0.138 0.000 1.086 29 K CA 0.649 56.856 56.287 -0.134 0.000 1.042 29 K CB 0.429 32.823 32.500 -0.177 0.000 0.949 29 K HN 0.465 nan 8.250 nan 0.000 0.450 30 A N 3.597 126.353 122.820 -0.108 0.000 2.119 30 A HA -0.172 4.148 4.320 0.000 0.000 0.217 30 A C 1.659 179.155 177.584 -0.146 0.000 1.153 30 A CA 1.170 53.142 52.037 -0.108 0.000 0.692 30 A CB -0.260 18.698 19.000 -0.070 0.000 0.799 30 A HN 0.765 nan 8.150 nan 0.000 0.458 31 N N 0.120 118.738 118.700 -0.137 0.000 2.331 31 N HA -0.136 4.604 4.740 0.000 0.000 0.180 31 N C 1.569 176.907 175.510 -0.287 0.000 1.019 31 N CA 1.185 54.151 53.050 -0.139 0.000 0.881 31 N CB -0.470 37.981 38.487 -0.060 0.000 0.972 31 N HN 0.538 nan 8.380 nan 0.000 0.435 32 R N 0.139 120.475 120.500 -0.273 0.000 2.093 32 R HA 0.275 4.615 4.340 0.000 0.000 0.224 32 R C 0.650 176.647 176.300 -0.505 0.000 1.101 32 R CA 0.084 56.035 56.100 -0.248 0.000 0.979 32 R CB -0.030 30.099 30.300 -0.284 0.000 0.877 32 R HN 0.187 nan 8.270 nan 0.000 0.441 33 I N 2.126 122.479 120.570 -0.362 0.000 2.752 33 I HA -0.129 4.041 4.170 0.000 0.000 0.289 33 I C -0.575 175.297 176.117 -0.409 0.000 1.197 33 I CA 0.701 61.858 61.300 -0.239 0.000 1.432 33 I CB 0.236 38.166 38.000 -0.117 0.000 1.359 33 I HN -0.098 nan 8.210 nan 0.000 0.571 34 F N 4.031 124.081 119.950 0.167 0.000 2.499 34 F HA 0.330 4.857 4.527 0.000 0.000 0.333 34 F C 0.609 176.508 175.800 0.164 0.000 1.138 34 F CA -0.800 57.302 58.000 0.170 0.000 0.945 34 F CB 1.720 40.833 39.000 0.189 0.000 1.181 34 F HN 0.395 nan 8.300 nan 0.000 0.435 35 T N -1.160 113.540 114.554 0.243 0.000 2.923 35 T HA 0.816 5.166 4.350 0.000 0.000 0.281 35 T C -1.097 173.650 174.700 0.079 0.000 0.995 35 T CA -0.601 61.532 62.100 0.054 0.000 0.985 35 T CB 2.406 71.284 68.868 0.015 0.000 1.114 35 T HN 0.330 nan 8.240 nan 0.000 0.548 36 D N -0.579 119.807 120.400 -0.023 0.000 2.623 36 D HA 0.489 5.129 4.640 0.000 0.000 0.241 36 D C -1.041 175.256 176.300 -0.004 0.000 1.241 36 D CA -0.556 53.460 54.000 0.027 0.000 0.788 36 D CB 2.131 42.986 40.800 0.093 0.000 1.413 36 D HN 0.755 nan 8.370 nan 0.000 0.429 37 K N -0.548 119.864 120.400 0.021 0.000 2.318 37 K HA 0.828 5.148 4.320 0.000 0.000 0.265 37 K C -0.700 175.914 176.600 0.024 0.000 1.055 37 K CA -0.365 55.930 56.287 0.013 0.000 0.896 37 K CB 0.417 32.924 32.500 0.011 0.000 1.479 37 K HN 0.793 nan 8.250 nan 0.000 0.449 38 A N 0.780 123.611 122.820 0.019 0.000 2.519 38 A HA -0.132 4.189 4.320 0.000 0.000 0.297 38 A C -0.249 177.351 177.584 0.027 0.000 1.472 38 A CA 0.875 52.924 52.037 0.021 0.000 0.739 38 A CB -2.523 16.490 19.000 0.021 0.000 1.096 38 A HN 0.667 nan 8.150 nan 0.000 0.414 39 S N -0.508 115.208 115.700 0.027 0.000 2.642 39 S HA 0.397 4.867 4.470 0.000 0.000 0.308 39 S C 0.839 175.459 174.600 0.033 0.000 1.255 39 S CA 0.701 58.922 58.200 0.035 0.000 1.057 39 S CB 0.852 64.070 63.200 0.029 0.000 0.785 39 S HN 2.253 nan 8.310 nan 0.000 0.500 40 G N 1.286 110.110 108.800 0.041 0.000 1.984 40 G HA2 0.327 4.287 3.960 0.000 0.000 0.313 40 G HA3 0.327 4.287 3.960 0.000 0.000 0.313 40 G C 0.118 175.037 174.900 0.032 0.000 1.632 40 G CA -0.741 44.378 45.100 0.032 0.000 0.963 40 G HN 0.489 nan 8.290 nan 0.000 0.595 41 S N 0.809 116.525 115.700 0.028 0.000 2.515 41 S HA -0.044 4.426 4.470 0.000 0.000 0.231 41 S C 2.356 176.963 174.600 0.011 0.000 0.987 41 S CA 1.105 59.318 58.200 0.021 0.000 0.936 41 S CB 0.193 63.404 63.200 0.018 0.000 0.766 41 S HN 0.571 nan 8.310 nan 0.000 0.528 42 S N 0.873 116.579 115.700 0.011 0.000 2.446 42 S HA 0.116 4.586 4.470 0.000 0.000 0.225 42 S C 1.528 176.131 174.600 0.005 0.000 1.016 42 S CA 0.697 58.901 58.200 0.006 0.000 0.943 42 S CB 0.142 63.346 63.200 0.006 0.000 0.786 42 S HN 0.493 nan 8.310 nan 0.000 0.508 43 S N -0.365 115.341 115.700 0.010 0.000 2.597 43 S HA 0.109 4.579 4.470 0.000 0.000 0.275 43 S C -0.268 174.341 174.600 0.015 0.000 1.040 43 S CA -0.521 57.684 58.200 0.009 0.000 1.187 43 S CB 0.135 63.340 63.200 0.008 0.000 0.988 43 S HN 0.423 nan 8.310 nan 0.000 0.490 44 D N 1.668 122.083 120.400 0.025 0.000 2.338 44 D HA 0.411 5.051 4.640 0.000 0.000 0.255 44 D C 0.724 177.054 176.300 0.051 0.000 1.237 44 D CA 0.381 54.405 54.000 0.039 0.000 0.883 44 D CB 0.330 41.159 40.800 0.048 0.000 1.087 44 D HN 0.138 nan 8.370 nan 0.000 0.485 45 R N 2.783 123.310 120.500 0.045 0.000 2.435 45 R HA 0.029 4.369 4.340 0.000 0.000 0.276 45 R C 1.613 177.931 176.300 0.029 0.000 0.866 45 R CA -0.344 55.781 56.100 0.042 0.000 1.085 45 R CB 0.036 30.338 30.300 0.003 0.000 1.751 45 R HN 0.258 nan 8.270 nan 0.000 0.463 46 K N 1.312 121.727 120.400 0.025 0.000 1.998 46 K HA -0.232 4.088 4.320 0.000 0.000 0.228 46 K C 1.797 178.390 176.600 -0.012 0.000 1.053 46 K CA 2.421 58.710 56.287 0.003 0.000 0.988 46 K CB -0.564 31.946 32.500 0.016 0.000 0.735 46 K HN 0.235 nan 8.250 nan 0.000 0.448 47 G N 1.342 110.178 108.800 0.060 0.000 2.529 47 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 47 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 47 G C 1.459 176.370 174.900 0.019 0.000 1.177 47 G CA 1.192 46.348 45.100 0.094 0.000 0.773 47 G HN 0.379 nan 8.290 nan 0.000 0.573 48 L N 0.986 122.265 121.223 0.093 0.000 2.079 48 L HA -0.076 4.264 4.340 0.000 0.000 0.210 48 L C 2.148 178.929 176.870 -0.149 0.000 1.081 48 L CA 2.267 57.029 54.840 -0.130 0.000 0.752 48 L CB -0.469 41.474 42.059 -0.193 0.000 0.896 48 L HN 0.143 nan 8.230 nan 0.000 0.433 49 D N -0.614 119.708 120.400 -0.129 0.000 2.117 49 D HA -0.164 4.477 4.640 0.000 0.000 0.197 49 D C 2.229 178.380 176.300 -0.248 0.000 0.987 49 D CA 1.107 55.020 54.000 -0.144 0.000 0.829 49 D CB -0.169 40.569 40.800 -0.104 0.000 0.961 49 D HN 0.237 nan 8.370 nan 0.000 0.460 50 L N 0.443 121.416 121.223 -0.416 0.000 2.131 50 L HA -0.104 4.236 4.340 0.000 0.000 0.210 50 L C 2.386 178.760 176.870 -0.827 0.000 1.092 50 L CA 0.810 55.250 54.840 -0.666 0.000 0.759 50 L CB -1.311 40.140 42.059 -1.013 0.000 0.903 50 L HN 0.112 nan 8.230 nan 0.000 0.435 51 L N -0.015 120.730 121.223 -0.796 0.000 2.005 51 L HA -0.150 4.190 4.340 0.000 0.000 0.207 51 L C 2.806 179.517 176.870 -0.266 0.000 1.072 51 L CA 1.533 56.140 54.840 -0.389 0.000 0.744 51 L CB -0.499 41.464 42.059 -0.159 0.000 0.895 51 L HN 0.120 nan 8.230 nan 0.000 0.433 52 R N -0.314 120.119 120.500 -0.112 0.000 2.143 52 R HA -0.254 4.086 4.340 0.000 0.000 0.239 52 R C 2.260 178.535 176.300 -0.042 0.000 1.126 52 R CA 2.574 58.711 56.100 0.060 0.000 0.927 52 R CB -0.838 29.482 30.300 0.033 0.000 0.860 52 R HN 0.570 nan 8.270 nan 0.000 0.433 53 M N 0.061 119.607 119.600 -0.090 0.000 2.279 53 M HA -0.091 4.389 4.480 0.000 0.000 0.264 53 M C 1.584 177.846 176.300 -0.063 0.000 1.062 53 M CA 1.763 57.021 55.300 -0.071 0.000 1.099 53 M CB -0.364 32.194 32.600 -0.071 0.000 1.394 53 M HN -0.021 nan 8.290 nan 0.000 0.426 54 K N 0.968 121.307 120.400 -0.102 0.000 2.167 54 K HA 0.142 4.462 4.320 0.000 0.000 0.203 54 K C 0.379 176.911 176.600 -0.112 0.000 1.052 54 K CA 0.398 56.652 56.287 -0.055 0.000 0.956 54 K CB 0.164 32.678 32.500 0.023 0.000 0.735 54 K HN 0.197 nan 8.250 nan 0.000 0.451 55 V N 4.369 124.123 119.914 -0.267 0.000 2.421 55 V HA -0.029 4.091 4.120 0.000 0.000 0.271 55 V C 0.401 176.468 176.094 -0.045 0.000 1.031 55 V CA -0.010 62.140 62.300 -0.250 0.000 1.032 55 V CB 0.053 31.643 31.823 -0.388 0.000 1.009 55 V HN 0.299 nan 8.190 nan 0.000 0.477 56 E N 3.794 124.011 120.200 0.030 0.000 2.330 56 E HA 0.467 4.817 4.350 0.000 0.000 0.256 56 E C -0.008 176.622 176.600 0.051 0.000 1.146 56 E CA -0.933 55.494 56.400 0.045 0.000 0.945 56 E CB 1.207 30.943 29.700 0.059 0.000 1.182 56 E HN 0.621 nan 8.360 nan 0.000 0.480 57 E N -0.760 119.466 120.200 0.044 0.000 2.408 57 E HA 0.176 4.526 4.350 0.000 0.000 0.259 57 E C 0.329 176.956 176.600 0.044 0.000 1.110 57 E CA 0.742 57.167 56.400 0.041 0.000 0.929 57 E CB 0.279 29.998 29.700 0.032 0.000 0.971 57 E HN 0.810 nan 8.360 nan 0.000 0.438 58 G N 2.920 111.743 108.800 0.038 0.000 2.143 58 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 58 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 58 G C -0.480 174.446 174.900 0.044 0.000 0.991 58 G CA 0.381 45.501 45.100 0.033 0.000 0.689 58 G HN 0.592 nan 8.290 nan 0.000 0.522 59 D N -0.810 119.626 120.400 0.061 0.000 2.268 59 D HA 0.652 5.292 4.640 0.000 0.000 0.249 59 D C 0.198 176.535 176.300 0.061 0.000 1.008 59 D CA -0.351 53.711 54.000 0.103 0.000 0.939 59 D CB 2.006 42.917 40.800 0.185 0.000 1.170 59 D HN 0.132 nan 8.370 nan 0.000 0.468 60 V N 1.877 121.837 119.914 0.077 0.000 2.487 60 V HA 0.404 4.524 4.120 0.000 0.000 0.298 60 V C 0.033 176.151 176.094 0.039 0.000 1.028 60 V CA -0.730 61.580 62.300 0.015 0.000 0.860 60 V CB 1.530 33.345 31.823 -0.014 0.000 0.991 60 V HN 0.368 nan 8.190 nan 0.000 0.427 61 I N 5.564 126.099 120.570 -0.059 0.000 2.336 61 I HA 0.434 4.604 4.170 0.000 0.000 0.292 61 I C -0.569 175.494 176.117 -0.089 0.000 0.991 61 I CA -0.426 60.832 61.300 -0.071 0.000 1.227 61 I CB 1.525 39.369 38.000 -0.261 0.000 1.366 61 I HN 0.332 nan 8.210 nan 0.000 0.466 62 L N 7.129 128.341 121.223 -0.018 0.000 2.287 62 L HA 0.593 4.933 4.340 0.000 0.000 0.287 62 L C -0.521 176.367 176.870 0.029 0.000 1.022 62 L CA -0.672 54.151 54.840 -0.028 0.000 0.814 62 L CB 1.723 43.776 42.059 -0.010 0.000 1.217 62 L HN 0.319 nan 8.230 nan 0.000 0.420 63 V N 2.691 122.623 119.914 0.030 0.000 2.960 63 V HA 0.344 4.464 4.120 0.000 0.000 0.315 63 V C 0.546 176.743 176.094 0.172 0.000 1.087 63 V CA -0.776 61.619 62.300 0.157 0.000 0.982 63 V CB 2.280 34.294 31.823 0.318 0.000 1.039 63 V HN 0.648 nan 8.190 nan 0.000 0.437 64 K N 1.393 121.886 120.400 0.155 0.000 2.067 64 K HA 0.190 4.510 4.320 0.000 0.000 0.203 64 K C 0.407 177.098 176.600 0.151 0.000 1.048 64 K CA 1.563 57.920 56.287 0.116 0.000 0.954 64 K CB 0.124 32.661 32.500 0.062 0.000 0.737 64 K HN 0.651 nan 8.250 nan 0.000 0.444 65 K N -1.171 119.325 120.400 0.159 0.000 2.533 65 K HA 0.281 4.601 4.320 0.000 0.000 0.272 65 K C 0.351 176.941 176.600 -0.018 0.000 0.985 65 K CA -0.503 55.831 56.287 0.077 0.000 0.876 65 K CB 1.475 33.986 32.500 0.019 0.000 1.452 65 K HN -0.153 nan 8.250 nan 0.000 0.439 66 L N 1.292 122.341 121.223 -0.290 0.000 2.043 66 L HA -0.237 4.103 4.340 0.000 0.000 0.212 66 L C 1.719 178.493 176.870 -0.160 0.000 1.075 66 L CA 1.759 56.304 54.840 -0.492 0.000 0.752 66 L CB -0.248 41.529 42.059 -0.470 0.000 0.891 66 L HN 0.813 nan 8.230 nan 0.000 0.432 67 D N -0.407 119.945 120.400 -0.081 0.000 2.379 67 D HA -0.157 4.483 4.640 0.000 0.000 0.243 67 D C 1.381 177.695 176.300 0.024 0.000 1.088 67 D CA 0.422 54.409 54.000 -0.021 0.000 0.925 67 D CB 0.127 40.915 40.800 -0.021 0.000 0.888 67 D HN 0.321 nan 8.370 nan 0.000 0.529 68 R N -0.499 120.040 120.500 0.065 0.000 2.446 68 R HA 0.130 4.470 4.340 0.000 0.000 0.254 68 R C 1.639 178.066 176.300 0.211 0.000 0.918 68 R CA -0.299 55.854 56.100 0.088 0.000 1.069 68 R CB -0.139 30.201 30.300 0.067 0.000 1.194 68 R HN 0.178 nan 8.270 nan 0.000 0.534 69 L N 0.078 121.470 121.223 0.281 0.000 2.127 69 L HA 0.308 4.648 4.340 0.000 0.000 0.203 69 L C 0.622 177.689 176.870 0.328 0.000 1.080 69 L CA 1.425 56.514 54.840 0.414 0.000 0.768 69 L CB -0.178 42.128 42.059 0.412 0.000 0.924 69 L HN 0.112 nan 8.230 nan 0.000 0.444 70 G N -2.031 106.886 108.800 0.195 0.000 2.660 70 G HA2 0.323 4.283 3.960 0.000 0.000 0.294 70 G HA3 0.323 4.283 3.960 0.000 0.000 0.294 70 G C 0.063 175.018 174.900 0.092 0.000 1.369 70 G CA -0.397 44.787 45.100 0.140 0.000 0.912 70 G HN 0.008 nan 8.290 nan 0.000 0.479 71 R N -0.376 120.168 120.500 0.074 0.000 2.070 71 R HA -0.048 4.292 4.340 0.000 0.000 0.233 71 R C -0.086 176.233 176.300 0.033 0.000 1.137 71 R CA 1.303 57.432 56.100 0.049 0.000 0.945 71 R CB -0.039 30.285 30.300 0.041 0.000 0.845 71 R HN 0.562 nan 8.270 nan 0.000 0.430 72 D N -0.948 119.469 120.400 0.028 0.000 2.193 72 D HA 0.069 4.709 4.640 0.000 0.000 0.249 72 D C 0.552 176.861 176.300 0.016 0.000 1.034 72 D CA -0.148 53.862 54.000 0.017 0.000 0.902 72 D CB 1.876 42.684 40.800 0.012 0.000 1.182 72 D HN 0.014 nan 8.370 nan 0.000 0.436 73 T N 1.179 115.737 114.554 0.006 0.000 2.778 73 T HA -0.172 4.178 4.350 0.000 0.000 0.269 73 T C 1.763 176.468 174.700 0.008 0.000 1.050 73 T CA 1.638 63.738 62.100 0.000 0.000 1.137 73 T CB 0.025 68.887 68.868 -0.010 0.000 0.860 73 T HN 0.541 nan 8.240 nan 0.000 0.468 74 A N 1.521 124.345 122.820 0.007 0.000 1.858 74 A HA -0.167 4.153 4.320 0.000 0.000 0.216 74 A C 2.137 179.727 177.584 0.010 0.000 1.190 74 A CA 2.111 54.152 52.037 0.006 0.000 0.617 74 A CB -0.900 18.101 19.000 0.002 0.000 0.827 74 A HN 0.490 nan 8.150 nan 0.000 0.443 75 D N -0.579 119.830 120.400 0.014 0.000 2.092 75 D HA -0.232 4.408 4.640 0.000 0.000 0.193 75 D C 1.990 178.310 176.300 0.034 0.000 0.994 75 D CA 1.916 55.926 54.000 0.018 0.000 0.828 75 D CB -0.329 40.488 40.800 0.029 0.000 0.963 75 D HN 0.419 nan 8.370 nan 0.000 0.450 76 M N -0.127 119.506 119.600 0.055 0.000 2.082 76 M HA -0.208 4.272 4.480 0.000 0.000 0.258 76 M C 1.823 178.178 176.300 0.091 0.000 1.069 76 M CA 1.475 56.830 55.300 0.092 0.000 1.102 76 M CB -0.226 32.416 32.600 0.070 0.000 1.336 76 M HN 0.064 nan 8.290 nan 0.000 0.404 77 I N 0.895 121.498 120.570 0.054 0.000 2.163 77 I HA -0.319 3.851 4.170 0.000 0.000 0.243 77 I C 2.456 178.591 176.117 0.029 0.000 1.085 77 I CA 1.712 63.041 61.300 0.049 0.000 1.347 77 I CB -1.470 36.545 38.000 0.025 0.000 1.044 77 I HN 0.520 nan 8.210 nan 0.000 0.408 78 Q N -0.159 119.643 119.800 0.003 0.000 2.077 78 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 78 Q C 2.206 178.159 176.000 -0.079 0.000 0.989 78 Q CA 1.336 57.117 55.803 -0.037 0.000 0.853 78 Q CB -0.160 28.552 28.738 -0.045 0.000 0.907 78 Q HN 0.342 nan 8.270 nan 0.000 0.418 79 L N 0.431 121.616 121.223 -0.064 0.000 2.017 79 L HA -0.175 4.165 4.340 0.000 0.000 0.208 79 L C 2.269 179.113 176.870 -0.043 0.000 1.073 79 L CA 1.579 56.330 54.840 -0.148 0.000 0.745 79 L CB -1.194 40.881 42.059 0.026 0.000 0.894 79 L HN 0.306 nan 8.230 nan 0.000 0.432 80 I N -0.360 120.280 120.570 0.116 0.000 2.163 80 I HA -0.362 3.808 4.170 0.000 0.000 0.243 80 I C 2.498 178.667 176.117 0.088 0.000 1.085 80 I CA 1.341 62.745 61.300 0.173 0.000 1.347 80 I CB -0.364 37.752 38.000 0.192 0.000 1.044 80 I HN 0.292 nan 8.210 nan 0.000 0.408 81 K N 0.596 121.010 120.400 0.024 0.000 2.026 81 K HA -0.203 4.117 4.320 0.000 0.000 0.208 81 K C 2.036 178.609 176.600 -0.046 0.000 1.048 81 K CA 1.518 57.802 56.287 -0.005 0.000 0.929 81 K CB -0.194 32.292 32.500 -0.022 0.000 0.713 81 K HN 0.361 nan 8.250 nan 0.000 0.439 82 E N 0.203 120.318 120.200 -0.141 0.000 2.013 82 E HA -0.196 4.154 4.350 0.000 0.000 0.202 82 E C 1.958 178.438 176.600 -0.200 0.000 1.018 82 E CA 1.641 57.885 56.400 -0.260 0.000 0.834 82 E CB -0.216 29.171 29.700 -0.521 0.000 0.770 82 E HN 0.172 nan 8.360 nan 0.000 0.459 83 F N 1.240 121.165 119.950 -0.041 0.000 2.161 83 F HA -0.201 4.326 4.527 0.000 0.000 0.300 83 F C 2.199 177.980 175.800 -0.032 0.000 1.089 83 F CA 1.402 59.373 58.000 -0.048 0.000 1.282 83 F CB -0.686 38.278 39.000 -0.061 0.000 1.010 83 F HN 0.076 nan 8.300 nan 0.000 0.485 84 D N 0.021 120.507 120.400 0.143 0.000 2.097 84 D HA -0.160 4.481 4.640 0.000 0.000 0.195 84 D C 2.265 178.594 176.300 0.048 0.000 0.989 84 D CA 1.466 55.515 54.000 0.083 0.000 0.827 84 D CB -0.337 40.501 40.800 0.063 0.000 0.966 84 D HN 0.129 nan 8.370 nan 0.000 0.456 85 A N 0.055 122.888 122.820 0.022 0.000 1.933 85 A HA -0.201 4.119 4.320 0.000 0.000 0.218 85 A C 2.118 179.710 177.584 0.013 0.000 1.175 85 A CA 1.491 53.532 52.037 0.007 0.000 0.628 85 A CB -0.639 18.352 19.000 -0.016 0.000 0.814 85 A HN 0.369 nan 8.150 nan 0.000 0.444 86 Q N -1.786 118.029 119.800 0.025 0.000 2.436 86 Q HA 0.153 4.494 4.340 0.000 0.000 0.209 86 Q C 1.083 177.110 176.000 0.045 0.000 0.965 86 Q CA 0.510 56.334 55.803 0.034 0.000 0.910 86 Q CB -0.061 28.712 28.738 0.060 0.000 0.980 86 Q HN 0.940 nan 8.270 nan 0.000 0.491 87 G N 0.284 109.114 108.800 0.051 0.000 2.130 87 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 87 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 87 G C -0.135 174.795 174.900 0.049 0.000 0.999 87 G CA -0.071 45.054 45.100 0.043 0.000 0.686 87 G HN 0.165 nan 8.290 nan 0.000 0.515 88 V N 0.654 120.611 119.914 0.073 0.000 2.532 88 V HA 0.740 4.860 4.120 0.000 0.000 0.295 88 V C 0.532 176.645 176.094 0.032 0.000 1.041 88 V CA -0.370 61.959 62.300 0.049 0.000 0.926 88 V CB 1.890 33.745 31.823 0.053 0.000 0.992 88 V HN 0.353 nan 8.190 nan 0.000 0.457 89 S N 4.819 120.511 115.700 -0.013 0.000 2.451 89 S HA 0.678 5.148 4.470 0.000 0.000 0.301 89 S C -0.375 174.161 174.600 -0.106 0.000 1.116 89 S CA -0.412 57.767 58.200 -0.035 0.000 1.093 89 S CB 1.031 64.214 63.200 -0.027 0.000 1.017 89 S HN 0.515 nan 8.310 nan 0.000 0.482 90 I N 3.239 123.719 120.570 -0.150 0.000 2.359 90 I HA 0.477 4.647 4.170 0.000 0.000 0.294 90 I C 0.171 176.020 176.117 -0.448 0.000 0.987 90 I CA -0.567 60.541 61.300 -0.320 0.000 1.225 90 I CB 1.047 38.826 38.000 -0.368 0.000 1.366 90 I HN 0.337 nan 8.210 nan 0.000 0.466 91 R N 5.602 125.823 120.500 -0.465 0.000 2.451 91 R HA 0.439 4.779 4.340 0.000 0.000 0.307 91 R C -1.552 174.513 176.300 -0.392 0.000 0.965 91 R CA -0.670 55.211 56.100 -0.365 0.000 0.865 91 R CB 1.592 31.802 30.300 -0.149 0.000 1.174 91 R HN 0.356 nan 8.270 nan 0.000 0.455 92 F N 4.151 124.122 119.950 0.036 0.000 2.404 92 F HA 0.149 4.676 4.527 0.000 0.000 0.359 92 F C 1.794 177.610 175.800 0.026 0.000 1.134 92 F CA -0.715 57.307 58.000 0.037 0.000 1.160 92 F CB 0.184 39.207 39.000 0.039 0.000 1.186 92 F HN 0.405 nan 8.300 nan 0.000 0.526 93 I N 1.828 122.484 120.570 0.143 0.000 2.077 93 I HA -0.341 3.829 4.170 0.000 0.000 0.231 93 I C 1.869 178.041 176.117 0.092 0.000 1.011 93 I CA 1.686 63.039 61.300 0.087 0.000 1.304 93 I CB -0.761 37.276 38.000 0.062 0.000 1.019 93 I HN 0.465 nan 8.210 nan 0.000 0.388 94 D N 1.009 121.464 120.400 0.091 0.000 2.104 94 D HA -0.178 4.462 4.640 0.000 0.000 0.194 94 D C 1.784 178.125 176.300 0.069 0.000 0.994 94 D CA 1.352 55.392 54.000 0.066 0.000 0.830 94 D CB -0.442 40.389 40.800 0.051 0.000 0.959 94 D HN 0.358 nan 8.370 nan 0.000 0.452 95 D N -0.433 120.023 120.400 0.093 0.000 2.310 95 D HA 0.002 4.642 4.640 0.000 0.000 0.212 95 D C 1.465 177.820 176.300 0.090 0.000 0.965 95 D CA 1.251 55.295 54.000 0.075 0.000 0.879 95 D CB -0.218 40.612 40.800 0.050 0.000 0.921 95 D HN 0.325 nan 8.370 nan 0.000 0.510 96 G N 0.616 109.483 108.800 0.113 0.000 2.221 96 G HA2 -0.256 3.705 3.960 0.000 0.000 0.265 96 G HA3 -0.256 3.705 3.960 0.000 0.000 0.265 96 G C 0.079 175.047 174.900 0.112 0.000 1.041 96 G CA -0.152 45.003 45.100 0.091 0.000 0.807 96 G HN 0.239 nan 8.290 nan 0.000 0.502 97 I N 0.828 121.513 120.570 0.193 0.000 2.377 97 I HA 0.599 4.769 4.170 0.000 0.000 0.293 97 I C 0.411 176.658 176.117 0.216 0.000 0.987 97 I CA -0.600 60.837 61.300 0.228 0.000 1.185 97 I CB 1.482 39.679 38.000 0.328 0.000 1.341 97 I HN 0.065 nan 8.210 nan 0.000 0.455 98 S N 2.782 118.552 115.700 0.116 0.000 2.570 98 S HA 0.443 4.914 4.470 0.000 0.000 0.286 98 S C 0.654 175.277 174.600 0.038 0.000 1.099 98 S CA -0.551 57.667 58.200 0.029 0.000 0.913 98 S CB 2.073 65.276 63.200 0.005 0.000 1.085 98 S HN 0.718 nan 8.310 nan 0.000 0.480 99 T N -1.557 112.995 114.554 -0.002 0.000 3.145 99 T HA 0.208 4.558 4.350 0.000 0.000 0.255 99 T C -0.074 174.634 174.700 0.014 0.000 1.039 99 T CA -0.270 61.844 62.100 0.023 0.000 0.928 99 T CB -0.510 68.374 68.868 0.027 0.000 1.029 99 T HN 0.684 nan 8.240 nan 0.000 0.554 100 D N -0.418 119.985 120.400 0.004 0.000 2.531 100 D HA 0.611 5.251 4.640 0.000 0.000 0.244 100 D C 0.565 176.870 176.300 0.008 0.000 1.090 100 D CA -0.152 53.851 54.000 0.005 0.000 0.989 100 D CB 1.413 42.211 40.800 -0.004 0.000 1.433 100 D HN 0.402 nan 8.370 nan 0.000 0.492 101 G N 0.424 109.229 108.800 0.008 0.000 2.548 101 G HA2 -0.224 3.736 3.960 0.000 0.000 0.208 101 G HA3 -0.224 3.736 3.960 0.000 0.000 0.208 101 G C 0.484 175.390 174.900 0.011 0.000 1.308 101 G CA 0.174 45.279 45.100 0.008 0.000 0.924 101 G HN 0.534 nan 8.290 nan 0.000 0.540 102 E N 0.014 120.221 120.200 0.011 0.000 2.072 102 E HA -0.169 4.181 4.350 0.000 0.000 0.191 102 E C 2.804 179.414 176.600 0.016 0.000 0.985 102 E CA 1.773 58.181 56.400 0.012 0.000 0.801 102 E CB -0.228 29.479 29.700 0.011 0.000 0.750 102 E HN 0.634 nan 8.360 nan 0.000 0.452 103 M N -0.005 119.606 119.600 0.018 0.000 2.082 103 M HA -0.103 4.377 4.480 0.000 0.000 0.258 103 M C 2.268 178.585 176.300 0.027 0.000 1.071 103 M CA 2.139 57.453 55.300 0.024 0.000 1.103 103 M CB -1.561 31.056 32.600 0.028 0.000 1.307 103 M HN 0.062 nan 8.290 nan 0.000 0.409 104 G N 1.956 110.772 108.800 0.027 0.000 3.645 104 G HA2 -0.454 3.506 3.960 0.000 0.000 0.296 104 G HA3 -0.454 3.506 3.960 0.000 0.000 0.296 104 G C 1.434 176.354 174.900 0.033 0.000 1.048 104 G CA 2.253 47.370 45.100 0.029 0.000 0.970 104 G HN 0.630 nan 8.290 nan 0.000 1.298 105 K N -0.364 120.052 120.400 0.027 0.000 2.034 105 K HA -0.146 4.174 4.320 0.000 0.000 0.214 105 K C 2.665 179.282 176.600 0.028 0.000 1.051 105 K CA 2.211 58.513 56.287 0.026 0.000 0.931 105 K CB -0.413 32.099 32.500 0.020 0.000 0.715 105 K HN 0.362 nan 8.250 nan 0.000 0.446 106 M N 0.780 120.397 119.600 0.027 0.000 2.132 106 M HA -0.127 4.353 4.480 0.000 0.000 0.263 106 M C 2.373 178.695 176.300 0.035 0.000 1.065 106 M CA 0.900 56.216 55.300 0.027 0.000 1.122 106 M CB -0.742 31.872 32.600 0.024 0.000 1.365 106 M HN -0.028 nan 8.290 nan 0.000 0.411 107 V N -0.338 119.602 119.914 0.044 0.000 2.287 107 V HA -0.261 3.860 4.120 0.000 0.000 0.248 107 V C 2.537 178.672 176.094 0.067 0.000 1.053 107 V CA 1.649 63.985 62.300 0.059 0.000 1.027 107 V CB -0.880 30.989 31.823 0.076 0.000 0.646 107 V HN 0.218 nan 8.190 nan 0.000 0.447 108 V N -0.298 119.656 119.914 0.066 0.000 2.295 108 V HA -0.274 3.846 4.120 0.000 0.000 0.246 108 V C 2.555 178.678 176.094 0.049 0.000 1.049 108 V CA 2.619 64.960 62.300 0.068 0.000 1.024 108 V CB -1.041 30.818 31.823 0.061 0.000 0.648 108 V HN 0.614 nan 8.190 nan 0.000 0.447 109 T N 0.131 114.707 114.554 0.037 0.000 2.833 109 T HA -0.095 4.255 4.350 0.000 0.000 0.269 109 T C 1.766 176.481 174.700 0.025 0.000 1.054 109 T CA 1.534 63.650 62.100 0.027 0.000 1.135 109 T CB -0.228 68.653 68.868 0.021 0.000 0.869 109 T HN 0.353 nan 8.240 nan 0.000 0.466 110 I N 0.081 120.668 120.570 0.029 0.000 2.233 110 I HA -0.091 4.079 4.170 0.000 0.000 0.243 110 I C 2.242 178.373 176.117 0.024 0.000 1.093 110 I CA 0.577 61.892 61.300 0.024 0.000 1.380 110 I CB -0.331 37.685 38.000 0.026 0.000 1.067 110 I HN 0.149 nan 8.210 nan 0.000 0.413 111 L N 0.764 122.007 121.223 0.034 0.000 1.978 111 L HA -0.301 4.039 4.340 0.000 0.000 0.218 111 L C 2.736 179.620 176.870 0.023 0.000 1.075 111 L CA 2.050 56.910 54.840 0.032 0.000 0.767 111 L CB -0.893 41.203 42.059 0.062 0.000 0.890 111 L HN 0.157 nan 8.230 nan 0.000 0.434 112 S N -0.787 114.929 115.700 0.027 0.000 2.387 112 S HA -0.234 4.236 4.470 0.000 0.000 0.230 112 S C 2.006 176.613 174.600 0.011 0.000 1.035 112 S CA 1.142 59.353 58.200 0.019 0.000 1.014 112 S CB -0.594 62.617 63.200 0.018 0.000 0.836 112 S HN 0.618 nan 8.310 nan 0.000 0.466 113 A N 1.733 124.560 122.820 0.012 0.000 1.841 113 A HA -0.037 4.284 4.320 0.000 0.000 0.214 113 A C 2.499 180.086 177.584 0.005 0.000 1.195 113 A CA 1.678 53.719 52.037 0.008 0.000 0.611 113 A CB -1.282 17.723 19.000 0.009 0.000 0.835 113 A HN 0.580 nan 8.150 nan 0.000 0.443 114 V N -1.905 118.012 119.914 0.004 0.000 2.380 114 V HA -0.183 3.937 4.120 0.000 0.000 0.251 114 V C 2.476 178.569 176.094 -0.002 0.000 1.063 114 V CA 2.258 64.558 62.300 0.000 0.000 1.055 114 V CB -1.569 30.252 31.823 -0.003 0.000 0.657 114 V HN 0.557 nan 8.190 nan 0.000 0.455 115 A N 0.314 123.134 122.820 -0.001 0.000 1.897 115 A HA -0.186 4.134 4.320 0.000 0.000 0.215 115 A C 2.364 179.948 177.584 -0.001 0.000 1.181 115 A CA 1.758 53.794 52.037 -0.002 0.000 0.620 115 A CB -0.720 18.280 19.000 -0.000 0.000 0.821 115 A HN 0.721 nan 8.150 nan 0.000 0.443 116 Q N 0.218 120.019 119.800 0.001 0.000 2.062 116 Q HA -0.247 4.094 4.340 0.000 0.000 0.209 116 Q C 2.138 178.137 176.000 -0.001 0.000 0.996 116 Q CA 2.440 58.243 55.803 0.000 0.000 0.859 116 Q CB -0.475 28.264 28.738 0.001 0.000 0.920 116 Q HN 0.522 nan 8.270 nan 0.000 0.415 117 A N 1.741 124.560 122.820 -0.000 0.000 1.865 117 A HA -0.285 4.035 4.320 0.000 0.000 0.217 117 A C 1.950 179.533 177.584 -0.001 0.000 1.191 117 A CA 2.085 54.121 52.037 -0.001 0.000 0.623 117 A CB -0.958 18.042 19.000 -0.000 0.000 0.826 117 A HN 0.782 nan 8.150 nan 0.000 0.444 118 E N -0.153 120.046 120.200 -0.002 0.000 2.097 118 E HA -0.306 4.044 4.350 0.000 0.000 0.196 118 E C 2.098 178.697 176.600 -0.002 0.000 1.000 118 E CA 1.565 57.964 56.400 -0.002 0.000 0.804 118 E CB -0.404 29.294 29.700 -0.004 0.000 0.740 118 E HN 0.576 nan 8.360 nan 0.000 0.454 119 R N 0.327 120.825 120.500 -0.002 0.000 2.103 119 R HA -0.194 4.146 4.340 0.000 0.000 0.242 119 R C 2.470 178.769 176.300 -0.002 0.000 1.142 119 R CA 2.023 58.121 56.100 -0.002 0.000 0.960 119 R CB -0.005 30.293 30.300 -0.003 0.000 0.858 119 R HN 0.239 nan 8.270 nan 0.000 0.439 120 Q N 0.144 119.943 119.800 -0.002 0.000 2.016 120 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 120 Q C 2.064 178.063 176.000 -0.001 0.000 0.978 120 Q CA 1.565 57.367 55.803 -0.002 0.000 0.833 120 Q CB -0.521 28.216 28.738 -0.002 0.000 0.895 120 Q HN 0.376 nan 8.270 nan 0.000 0.427 121 R N 0.334 120.834 120.500 -0.001 0.000 2.136 121 R HA -0.210 4.130 4.340 0.000 0.000 0.242 121 R C 2.153 178.454 176.300 0.001 0.000 1.131 121 R CA 1.880 57.980 56.100 0.000 0.000 0.937 121 R CB -0.333 29.967 30.300 0.000 0.000 0.863 121 R HN 0.165 nan 8.270 nan 0.000 0.435 122 I N 0.580 121.151 120.570 0.001 0.000 2.315 122 I HA -0.216 3.954 4.170 0.000 0.000 0.248 122 I C 2.205 178.323 176.117 0.003 0.000 1.117 122 I CA 0.716 62.018 61.300 0.003 0.000 1.404 122 I CB -0.418 37.583 38.000 0.002 0.000 1.071 122 I HN 0.269 nan 8.210 nan 0.000 0.419 123 L N 0.473 121.696 121.223 0.000 0.000 1.976 123 L HA -0.201 4.139 4.340 0.000 0.000 0.209 123 L C 2.410 179.279 176.870 -0.001 0.000 1.071 123 L CA 1.883 56.722 54.840 -0.002 0.000 0.746 123 L CB -0.723 41.333 42.059 -0.005 0.000 0.890 123 L HN 0.103 nan 8.230 nan 0.000 0.432 124 E N -0.001 120.199 120.200 -0.001 0.000 2.086 124 E HA -0.276 4.074 4.350 0.000 0.000 0.205 124 E C 2.359 178.962 176.600 0.004 0.000 1.027 124 E CA 1.914 58.315 56.400 0.000 0.000 0.830 124 E CB -0.211 29.489 29.700 0.001 0.000 0.751 124 E HN 0.416 nan 8.360 nan 0.000 0.456 125 R N -0.714 119.789 120.500 0.006 0.000 2.096 125 R HA -0.080 4.260 4.340 0.000 0.000 0.235 125 R C 2.423 178.732 176.300 0.015 0.000 1.127 125 R CA 1.660 57.766 56.100 0.010 0.000 0.968 125 R CB -0.458 29.848 30.300 0.010 0.000 0.861 125 R HN 0.179 nan 8.270 nan 0.000 0.440 126 T N 0.743 115.305 114.554 0.013 0.000 2.701 126 T HA -0.107 4.243 4.350 0.000 0.000 0.263 126 T C 1.391 176.100 174.700 0.016 0.000 1.040 126 T CA 1.673 63.784 62.100 0.018 0.000 1.147 126 T CB -0.346 68.529 68.868 0.011 0.000 0.865 126 T HN 0.416 nan 8.240 nan 0.000 0.426 127 N N 0.715 119.417 118.700 0.003 0.000 2.025 127 N HA -0.148 4.592 4.740 0.000 0.000 0.194 127 N C 2.016 177.531 175.510 0.009 0.000 1.044 127 N CA 1.293 54.340 53.050 -0.004 0.000 0.851 127 N CB -0.158 38.324 38.487 -0.009 0.000 1.036 127 N HN 0.476 nan 8.380 nan 0.000 0.422 128 E N 0.358 120.565 120.200 0.011 0.000 2.086 128 E HA -0.213 4.137 4.350 0.000 0.000 0.200 128 E C 2.066 178.684 176.600 0.030 0.000 1.012 128 E CA 1.519 57.928 56.400 0.017 0.000 0.812 128 E CB -0.225 29.483 29.700 0.013 0.000 0.743 128 E HN 0.467 nan 8.360 nan 0.000 0.453 129 G N 1.026 109.848 108.800 0.036 0.000 2.448 129 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 129 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 129 G C 1.629 176.584 174.900 0.092 0.000 1.135 129 G CA 0.763 45.895 45.100 0.053 0.000 0.784 129 G HN 0.347 nan 8.290 nan 0.000 0.543 130 R N -0.277 120.282 120.500 0.098 0.000 2.115 130 R HA 0.062 4.402 4.340 0.000 0.000 0.226 130 R C 2.173 178.565 176.300 0.154 0.000 1.100 130 R CA 1.018 57.222 56.100 0.172 0.000 0.980 130 R CB -0.426 29.899 30.300 0.042 0.000 0.875 130 R HN 0.192 nan 8.270 nan 0.000 0.445 131 Q N 1.489 121.334 119.800 0.074 0.000 1.993 131 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 131 Q C 1.962 178.007 176.000 0.075 0.000 0.984 131 Q CA 2.126 57.964 55.803 0.058 0.000 0.837 131 Q CB -0.253 28.503 28.738 0.029 0.000 0.902 131 Q HN 0.604 nan 8.270 nan 0.000 0.423 132 E N 0.919 121.157 120.200 0.062 0.000 2.058 132 E HA -0.194 4.156 4.350 0.000 0.000 0.194 132 E C 2.000 178.636 176.600 0.060 0.000 0.997 132 E CA 1.127 57.557 56.400 0.050 0.000 0.801 132 E CB -0.233 29.488 29.700 0.036 0.000 0.746 132 E HN 0.365 nan 8.360 nan 0.000 0.450 133 A N 1.214 124.085 122.820 0.086 0.000 1.892 133 A HA -0.260 4.060 4.320 0.000 0.000 0.218 133 A C 2.205 179.843 177.584 0.089 0.000 1.188 133 A CA 1.864 53.940 52.037 0.064 0.000 0.631 133 A CB -0.565 18.493 19.000 0.096 0.000 0.822 133 A HN 0.165 nan 8.150 nan 0.000 0.447 134 M N -0.812 118.912 119.600 0.206 0.000 2.086 134 M HA -0.144 4.336 4.480 0.000 0.000 0.261 134 M C 2.581 178.940 176.300 0.097 0.000 1.067 134 M CA 1.460 56.887 55.300 0.211 0.000 1.116 134 M CB -0.485 32.242 32.600 0.211 0.000 1.348 134 M HN 0.486 nan 8.290 nan 0.000 0.407 135 A N 0.671 123.533 122.820 0.070 0.000 1.940 135 A HA -0.183 4.137 4.320 0.000 0.000 0.219 135 A C 2.042 179.642 177.584 0.027 0.000 1.176 135 A CA 1.698 53.760 52.037 0.041 0.000 0.631 135 A CB -0.598 18.422 19.000 0.032 0.000 0.814 135 A HN 0.464 nan 8.150 nan 0.000 0.446 136 K N -1.693 118.720 120.400 0.022 0.000 2.442 136 K HA 0.100 4.421 4.320 0.000 0.000 0.198 136 K C 1.163 177.761 176.600 -0.003 0.000 1.042 136 K CA 0.570 56.859 56.287 0.004 0.000 0.958 136 K CB -0.175 32.320 32.500 -0.007 0.000 0.766 136 K HN 0.745 nan 8.250 nan 0.000 0.474 137 G N 0.948 109.752 108.800 0.006 0.000 2.159 137 G HA2 -0.219 3.741 3.960 0.000 0.000 0.227 137 G HA3 -0.219 3.741 3.960 0.000 0.000 0.227 137 G C 0.166 175.048 174.900 -0.030 0.000 0.986 137 G CA -0.154 44.947 45.100 0.001 0.000 0.651 137 G HN 0.094 nan 8.290 nan 0.000 0.523 138 V N 1.255 121.126 119.914 -0.071 0.000 2.557 138 V HA 0.253 4.373 4.120 0.000 0.000 0.301 138 V C 1.206 177.162 176.094 -0.230 0.000 1.026 138 V CA 0.321 62.507 62.300 -0.190 0.000 1.137 138 V CB 1.341 32.977 31.823 -0.311 0.000 0.917 138 V HN 0.348 nan 8.190 nan 0.000 0.484 139 V N 6.829 126.619 119.914 -0.206 0.000 2.465 139 V HA 0.417 4.537 4.120 0.000 0.000 0.279 139 V C -0.016 175.944 176.094 -0.223 0.000 1.045 139 V CA -0.333 61.899 62.300 -0.113 0.000 0.938 139 V CB 0.976 32.773 31.823 -0.044 0.000 0.986 139 V HN 0.586 nan 8.190 nan 0.000 0.467 140 F N 1.800 121.748 119.950 -0.003 0.000 2.403 140 F HA 0.808 5.335 4.527 0.000 0.000 0.326 140 F C 1.095 176.893 175.800 -0.003 0.000 1.099 140 F CA 0.740 58.739 58.000 -0.003 0.000 1.036 140 F CB 1.006 40.005 39.000 -0.003 0.000 1.336 140 F HN 0.855 nan 8.300 nan 0.000 0.497 141 G N 0.829 109.764 108.800 0.226 0.000 2.828 141 G HA2 -0.258 3.702 3.960 0.000 0.000 0.463 141 G HA3 -0.258 3.702 3.960 0.000 0.000 0.463 141 G C -0.536 174.402 174.900 0.062 0.000 1.394 141 G CA -0.784 44.385 45.100 0.116 0.000 0.862 141 G HN 0.837 nan 8.290 nan 0.000 0.540 142 R N 0.512 121.038 120.500 0.042 0.000 2.480 142 R HA 0.227 4.568 4.340 0.000 0.000 0.303 142 R C 1.249 177.559 176.300 0.016 0.000 0.985 142 R CA 0.539 56.654 56.100 0.024 0.000 1.051 142 R CB 0.054 30.365 30.300 0.018 0.000 0.935 142 R HN 0.677 nan 8.270 nan 0.000 0.410 143 K N 4.975 125.379 120.400 0.007 0.000 2.402 143 K HA 0.048 4.368 4.320 0.000 0.000 0.285 143 K C -0.486 176.115 176.600 0.000 0.000 1.054 143 K CA -0.159 56.128 56.287 -0.000 0.000 1.001 143 K CB 0.676 33.171 32.500 -0.008 0.000 0.946 143 K HN 0.437 nan 8.250 nan 0.000 0.473 144 R N 2.504 123.004 120.500 0.001 0.000 2.583 144 R HA -0.102 4.238 4.340 0.000 0.000 0.274 144 R C 0.730 177.028 176.300 -0.003 0.000 0.998 144 R CA 0.676 56.775 56.100 -0.001 0.000 1.081 144 R CB 0.300 30.600 30.300 -0.001 0.000 0.940 144 R HN 0.890 nan 8.270 nan 0.000 0.413 145 K N 2.168 122.565 120.400 -0.005 0.000 2.544 145 K HA 0.168 4.488 4.320 0.000 0.000 0.213 145 K C 0.474 177.069 176.600 -0.008 0.000 1.392 145 K CA -0.228 56.056 56.287 -0.006 0.000 0.980 145 K CB 0.475 32.971 32.500 -0.006 0.000 1.177 145 K HN 0.337 nan 8.250 nan 0.000 0.570 146 I N 3.967 124.532 120.570 -0.009 0.000 2.683 146 I HA -0.071 4.099 4.170 0.000 0.000 0.286 146 I C -0.006 176.104 176.117 -0.011 0.000 1.175 146 I CA 0.169 61.462 61.300 -0.013 0.000 1.429 146 I CB 0.408 38.398 38.000 -0.016 0.000 1.371 146 I HN 0.147 nan 8.210 nan 0.000 0.569 147 D N 6.913 127.306 120.400 -0.012 0.000 2.662 147 D HA 0.027 4.667 4.640 0.000 0.000 0.228 147 D C 1.470 177.766 176.300 -0.008 0.000 1.093 147 D CA 0.164 54.159 54.000 -0.008 0.000 1.075 147 D CB 0.193 40.989 40.800 -0.007 0.000 1.122 147 D HN 0.344 nan 8.370 nan 0.000 0.475 148 R N 0.706 121.202 120.500 -0.008 0.000 2.133 148 R HA -0.164 4.176 4.340 0.000 0.000 0.247 148 R C 1.249 177.549 176.300 0.000 0.000 1.151 148 R CA 1.361 57.455 56.100 -0.009 0.000 0.971 148 R CB -0.058 30.236 30.300 -0.009 0.000 0.866 148 R HN 0.458 nan 8.270 nan 0.000 0.447 149 D N 0.568 120.972 120.400 0.006 0.000 2.123 149 D HA -0.161 4.479 4.640 0.000 0.000 0.196 149 D C 1.917 178.230 176.300 0.022 0.000 0.992 149 D CA 1.536 55.545 54.000 0.015 0.000 0.833 149 D CB -0.093 40.715 40.800 0.013 0.000 0.954 149 D HN 0.300 nan 8.370 nan 0.000 0.455 150 A N 1.121 123.950 122.820 0.016 0.000 1.865 150 A HA -0.151 4.170 4.320 0.000 0.000 0.217 150 A C 2.616 180.219 177.584 0.032 0.000 1.191 150 A CA 1.265 53.314 52.037 0.020 0.000 0.623 150 A CB -0.934 18.071 19.000 0.007 0.000 0.826 150 A HN 0.120 nan 8.150 nan 0.000 0.444 151 V N 0.198 120.121 119.914 0.016 0.000 2.324 151 V HA -0.300 3.820 4.120 0.000 0.000 0.250 151 V C 2.601 178.735 176.094 0.066 0.000 1.060 151 V CA 2.174 64.484 62.300 0.016 0.000 1.042 151 V CB -0.777 31.028 31.823 -0.030 0.000 0.650 151 V HN 0.570 nan 8.190 nan 0.000 0.450 152 L N -0.411 120.847 121.223 0.058 0.000 2.056 152 L HA -0.166 4.174 4.340 0.000 0.000 0.207 152 L C 2.242 179.203 176.870 0.152 0.000 1.078 152 L CA 1.914 56.817 54.840 0.105 0.000 0.749 152 L CB -0.861 41.236 42.059 0.063 0.000 0.901 152 L HN 0.430 nan 8.230 nan 0.000 0.433 153 N N 0.085 118.844 118.700 0.099 0.000 2.006 153 N HA -0.235 4.505 4.740 0.000 0.000 0.196 153 N C 1.946 177.517 175.510 0.100 0.000 1.057 153 N CA 1.617 54.717 53.050 0.083 0.000 0.853 153 N CB -0.219 38.300 38.487 0.054 0.000 1.051 153 N HN 0.213 nan 8.380 nan 0.000 0.423 154 M N 0.154 119.817 119.600 0.106 0.000 2.103 154 M HA -0.284 4.196 4.480 0.000 0.000 0.255 154 M C 2.187 178.573 176.300 0.144 0.000 1.074 154 M CA 1.723 57.093 55.300 0.117 0.000 1.090 154 M CB -0.611 32.070 32.600 0.136 0.000 1.325 154 M HN 0.503 nan 8.290 nan 0.000 0.403 155 W N 1.334 122.638 121.300 0.005 0.000 2.338 155 W HA -0.279 4.381 4.660 0.000 0.000 0.304 155 W C 1.958 178.481 176.519 0.007 0.000 1.212 155 W CA 1.818 59.164 57.345 0.002 0.000 1.264 155 W CB -0.355 29.101 29.460 -0.006 0.000 1.142 155 W HN 0.278 nan 8.180 nan 0.000 0.512 156 Q N 0.220 120.063 119.800 0.071 0.000 2.170 156 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 156 Q C 1.780 177.713 176.000 -0.111 0.000 0.976 156 Q CA 1.346 57.124 55.803 -0.042 0.000 0.858 156 Q CB -0.677 28.089 28.738 0.047 0.000 0.907 156 Q HN 0.202 nan 8.270 nan 0.000 0.433 157 Q N -0.576 119.182 119.800 -0.069 0.000 2.292 157 Q HA 0.185 4.526 4.340 0.000 0.000 0.247 157 Q C 0.584 176.510 176.000 -0.123 0.000 0.911 157 Q CA 0.625 56.385 55.803 -0.072 0.000 0.948 157 Q CB -0.304 28.419 28.738 -0.024 0.000 1.093 157 Q HN 0.487 nan 8.270 nan 0.000 0.428 158 G N 0.124 108.792 108.800 -0.221 0.000 2.180 158 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 158 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 158 G C 0.270 175.030 174.900 -0.232 0.000 0.989 158 G CA 0.031 44.976 45.100 -0.259 0.000 0.692 158 G HN 0.324 nan 8.290 nan 0.000 0.526 159 L N 0.200 121.321 121.223 -0.170 0.000 2.472 159 L HA 0.587 4.927 4.340 0.000 0.000 0.260 159 L C 1.368 178.222 176.870 -0.025 0.000 1.209 159 L CA 0.962 55.770 54.840 -0.055 0.000 0.817 159 L CB 0.341 42.456 42.059 0.093 0.000 1.106 159 L HN 0.225 nan 8.230 nan 0.000 0.479 160 G N -0.296 108.556 108.800 0.086 0.000 2.389 160 G HA2 0.468 4.428 3.960 0.000 0.000 0.328 160 G HA3 0.468 4.428 3.960 0.000 0.000 0.328 160 G C 0.713 175.757 174.900 0.241 0.000 1.133 160 G CA 0.150 45.356 45.100 0.177 0.000 0.891 160 G HN 0.838 nan 8.290 nan 0.000 0.485 161 A N 1.668 124.639 122.820 0.252 0.000 1.903 161 A HA -0.117 4.203 4.320 0.000 0.000 0.219 161 A C 2.668 180.193 177.584 -0.098 0.000 1.191 161 A CA 2.631 54.599 52.037 -0.116 0.000 0.638 161 A CB -0.764 17.797 19.000 -0.731 0.000 0.823 161 A HN 0.659 nan 8.150 nan 0.000 0.451 162 S N -1.267 114.443 115.700 0.016 0.000 2.359 162 S HA -0.240 4.230 4.470 0.000 0.000 0.224 162 S C 1.946 176.583 174.600 0.061 0.000 1.035 162 S CA 1.302 59.527 58.200 0.043 0.000 1.018 162 S CB -0.706 62.547 63.200 0.089 0.000 0.876 162 S HN 0.802 nan 8.310 nan 0.000 0.448 163 H N 1.484 120.560 119.070 0.010 0.000 2.321 163 H HA -0.022 4.534 4.556 0.000 0.000 0.300 163 H C 2.051 177.379 175.328 0.001 0.000 1.087 163 H CA 1.676 57.729 56.048 0.009 0.000 1.319 163 H CB -0.301 29.470 29.762 0.016 0.000 1.379 163 H HN 0.353 nan 8.280 nan 0.000 0.501 164 I N 0.629 121.174 120.570 -0.041 0.000 2.248 164 I HA -0.283 3.887 4.170 0.000 0.000 0.248 164 I C 2.541 178.573 176.117 -0.141 0.000 1.107 164 I CA 1.267 62.503 61.300 -0.106 0.000 1.373 164 I CB -0.259 37.732 38.000 -0.015 0.000 1.055 164 I HN 0.225 nan 8.210 nan 0.000 0.418 165 S N 0.674 116.306 115.700 -0.114 0.000 2.348 165 S HA -0.106 4.364 4.470 0.000 0.000 0.219 165 S C 1.914 176.460 174.600 -0.089 0.000 1.033 165 S CA 0.935 59.080 58.200 -0.092 0.000 0.974 165 S CB -0.185 62.974 63.200 -0.067 0.000 0.868 165 S HN 0.365 nan 8.310 nan 0.000 0.459 166 K N 1.070 121.418 120.400 -0.086 0.000 2.103 166 K HA -0.107 4.213 4.320 0.000 0.000 0.207 166 K C 2.366 178.901 176.600 -0.109 0.000 1.048 166 K CA 1.805 58.050 56.287 -0.071 0.000 0.930 166 K CB -0.466 32.017 32.500 -0.027 0.000 0.716 166 K HN 0.561 nan 8.250 nan 0.000 0.444 167 T N -0.948 113.477 114.554 -0.215 0.000 3.009 167 T HA 0.054 4.404 4.350 0.000 0.000 0.258 167 T C 1.860 176.482 174.700 -0.131 0.000 1.063 167 T CA 0.532 62.510 62.100 -0.203 0.000 1.139 167 T CB -0.007 68.641 68.868 -0.366 0.000 0.890 167 T HN 0.040 nan 8.240 nan 0.000 0.471 168 M N 0.999 120.522 119.600 -0.128 0.000 2.447 168 M HA 0.176 4.656 4.480 0.000 0.000 0.264 168 M C -0.168 176.098 176.300 -0.057 0.000 1.095 168 M CA 0.247 55.499 55.300 -0.080 0.000 1.125 168 M CB -0.125 32.430 32.600 -0.075 0.000 1.389 168 M HN 0.164 nan 8.290 nan 0.000 0.459 169 N N 1.672 120.338 118.700 -0.058 0.000 2.862 169 N HA -0.113 4.627 4.740 0.000 0.000 0.246 169 N C -0.917 174.574 175.510 -0.032 0.000 1.101 169 N CA 0.848 53.875 53.050 -0.039 0.000 0.679 169 N CB -2.166 36.304 38.487 -0.029 0.000 0.986 169 N HN 0.572 nan 8.380 nan 0.000 0.557 170 I N -4.431 116.116 120.570 -0.038 0.000 3.042 170 I HA 0.882 5.052 4.170 0.000 0.000 0.310 170 I C 0.311 176.412 176.117 -0.027 0.000 1.117 170 I CA -1.456 59.826 61.300 -0.030 0.000 1.003 170 I CB 1.994 39.972 38.000 -0.036 0.000 1.228 170 I HN 0.008 nan 8.210 nan 0.000 0.443 171 A N 2.722 125.533 122.820 -0.015 0.000 2.425 171 A HA 0.382 4.702 4.320 0.000 0.000 0.249 171 A C 1.069 178.653 177.584 0.001 0.000 1.084 171 A CA -0.328 51.709 52.037 0.000 0.000 0.781 171 A CB 0.285 19.291 19.000 0.010 0.000 1.019 171 A HN 0.901 nan 8.150 nan 0.000 0.490 172 R N 1.330 121.846 120.500 0.026 0.000 2.127 172 R HA -0.136 4.204 4.340 0.000 0.000 0.238 172 R C 2.247 178.640 176.300 0.155 0.000 1.134 172 R CA 1.826 57.956 56.100 0.050 0.000 0.975 172 R CB -0.247 30.153 30.300 0.167 0.000 0.865 172 R HN 0.791 nan 8.270 nan 0.000 0.447 173 S N 0.056 115.836 115.700 0.134 0.000 2.359 173 S HA -0.144 4.326 4.470 0.000 0.000 0.224 173 S C 1.981 176.626 174.600 0.076 0.000 1.035 173 S CA 2.006 60.279 58.200 0.121 0.000 1.018 173 S CB -0.398 62.836 63.200 0.057 0.000 0.876 173 S HN 0.459 nan 8.310 nan 0.000 0.448 174 T N 1.846 116.416 114.554 0.026 0.000 2.821 174 T HA 0.001 4.351 4.350 0.000 0.000 0.267 174 T C 1.924 176.603 174.700 -0.034 0.000 1.046 174 T CA 0.951 63.049 62.100 -0.004 0.000 1.139 174 T CB -0.578 68.282 68.868 -0.014 0.000 0.871 174 T HN 0.196 nan 8.240 nan 0.000 0.454 175 V N 0.480 120.351 119.914 -0.072 0.000 2.261 175 V HA -0.180 3.941 4.120 0.000 0.000 0.246 175 V C 2.259 178.225 176.094 -0.212 0.000 1.047 175 V CA 1.571 63.770 62.300 -0.169 0.000 1.015 175 V CB -0.832 30.831 31.823 -0.265 0.000 0.642 175 V HN 0.409 nan 8.190 nan 0.000 0.446 176 Y N 0.524 120.737 120.300 -0.145 0.000 2.181 176 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 176 Y C 2.544 178.339 175.900 -0.176 0.000 1.146 176 Y CA 1.959 59.937 58.100 -0.203 0.000 1.164 176 Y CB -0.443 37.930 38.460 -0.145 0.000 0.982 176 Y HN 0.175 nan 8.280 nan 0.000 0.515 177 K N 0.045 120.472 120.400 0.046 0.000 2.026 177 K HA -0.157 4.163 4.320 0.000 0.000 0.208 177 K C 2.010 178.587 176.600 -0.038 0.000 1.048 177 K CA 1.549 57.835 56.287 -0.002 0.000 0.929 177 K CB -0.384 32.117 32.500 0.003 0.000 0.713 177 K HN 0.117 nan 8.250 nan 0.000 0.439 178 V N 1.882 121.762 119.914 -0.056 0.000 2.252 178 V HA -0.307 3.813 4.120 0.000 0.000 0.249 178 V C 2.324 178.366 176.094 -0.086 0.000 1.056 178 V CA 2.061 64.323 62.300 -0.063 0.000 1.022 178 V CB -0.353 31.429 31.823 -0.068 0.000 0.641 178 V HN 0.336 nan 8.190 nan 0.000 0.445 179 I N 0.144 120.622 120.570 -0.154 0.000 2.099 179 I HA -0.294 3.876 4.170 0.000 0.000 0.239 179 I C 2.385 178.419 176.117 -0.139 0.000 1.066 179 I CA 2.426 63.595 61.300 -0.219 0.000 1.324 179 I CB -0.630 37.071 38.000 -0.498 0.000 1.037 179 I HN 0.388 nan 8.210 nan 0.000 0.401 180 N N 0.546 119.178 118.700 -0.114 0.000 2.166 180 N HA -0.257 4.483 4.740 0.000 0.000 0.186 180 N C 1.864 177.351 175.510 -0.039 0.000 1.019 180 N CA 1.371 54.382 53.050 -0.065 0.000 0.856 180 N CB 0.017 38.475 38.487 -0.049 0.000 0.993 180 N HN 0.304 nan 8.380 nan 0.000 0.426 181 E N -0.092 120.086 120.200 -0.036 0.000 2.047 181 E HA -0.030 4.320 4.350 0.000 0.000 0.191 181 E C -0.041 176.549 176.600 -0.017 0.000 0.987 181 E CA 0.401 56.788 56.400 -0.022 0.000 0.799 181 E CB 0.067 29.755 29.700 -0.019 0.000 0.752 181 E HN 0.225 nan 8.360 nan 0.000 0.449 182 S N 0.664 116.351 115.700 -0.021 0.000 2.560 182 S HA -0.015 4.456 4.470 0.000 0.000 0.276 182 S C 0.004 174.603 174.600 -0.002 0.000 1.350 182 S CA -0.137 58.057 58.200 -0.010 0.000 1.024 182 S CB 0.380 63.573 63.200 -0.010 0.000 0.864 182 S HN 0.267 nan 8.310 nan 0.000 0.536 183 N N 0.000 118.704 118.700 0.006 0.000 1.763 183 N HA 0.000 4.740 4.740 0.000 0.000 0.220 183 N CA 0.000 53.057 53.050 0.011 0.000 0.885 183 N CB 0.000 38.493 38.487 0.010 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667