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 2ag5_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRLDGKVIIL TAAAQGIGQA AALAFAREGA KVIATDINES KLQELEKYPG DATA SEQUENCE IQTRVLDVTK KKQIDQFANE VERLDVLFNV AGFVHHGTVL DCEEKDWDFS DATA SEQUENCE MNLNVRSMYL MIKAFLPKML AQKSGNIINM SSVASSVKGV VNRCVYSTTK DATA SEQUENCE AAVIGLTKSV AADFIQQGIR CNCVCPGTVD TPSLQERIQA RGNPEEARND DATA SEQUENCE FLKRQKTGRF ATAEEIAMLC VYLASDESAY VTGNPVIIDG GWSLG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.916 174.900 0.026 0.000 0.946 2 G CA 0.000 45.119 45.100 0.031 0.000 0.502 3 R N 0.101 120.621 120.500 0.034 0.000 2.285 3 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 3 R C 1.167 177.471 176.300 0.007 0.000 1.068 3 R CA 0.814 56.931 56.100 0.028 0.000 1.004 3 R CB -0.044 30.285 30.300 0.049 0.000 0.873 3 R HN 0.398 nan 8.270 nan 0.000 0.467 4 L N 0.356 121.583 121.223 0.006 0.000 3.168 4 L HA 0.208 4.548 4.340 -0.000 0.000 0.277 4 L C -0.602 176.253 176.870 -0.024 0.000 1.245 4 L CA -0.535 54.288 54.840 -0.028 0.000 1.035 4 L CB 0.428 42.462 42.059 -0.041 0.000 1.399 4 L HN -0.061 nan 8.230 nan 0.000 0.580 5 D N 1.404 121.799 120.400 -0.008 0.000 2.525 5 D HA 0.151 4.791 4.640 -0.000 0.000 0.235 5 D C 1.385 177.675 176.300 -0.017 0.000 1.137 5 D CA 1.718 55.715 54.000 -0.005 0.000 0.868 5 D CB 1.146 41.947 40.800 0.001 0.000 1.180 5 D HN 0.364 nan 8.370 nan 0.000 0.465 6 G N 1.798 110.590 108.800 -0.014 0.000 2.212 6 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.266 6 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.266 6 G C 0.348 175.227 174.900 -0.036 0.000 0.978 6 G CA 0.268 45.355 45.100 -0.021 0.000 0.632 6 G HN 0.429 nan 8.290 nan 0.000 0.537 7 K N 0.682 121.051 120.400 -0.052 0.000 2.276 7 K HA 0.532 4.852 4.320 -0.000 0.000 0.283 7 K C 0.238 176.792 176.600 -0.077 0.000 1.044 7 K CA -0.391 55.847 56.287 -0.083 0.000 0.944 7 K CB 1.983 34.404 32.500 -0.132 0.000 1.012 7 K HN 0.116 nan 8.250 nan 0.000 0.472 8 V N 5.622 125.490 119.914 -0.077 0.000 2.383 8 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 8 V C 0.353 176.382 176.094 -0.108 0.000 1.036 8 V CA -0.613 61.646 62.300 -0.067 0.000 0.889 8 V CB 0.645 32.442 31.823 -0.043 0.000 0.985 8 V HN 0.530 nan 8.190 nan 0.000 0.459 9 I N 6.198 126.706 120.570 -0.104 0.000 2.436 9 I HA 0.518 4.687 4.170 -0.000 0.000 0.289 9 I C -0.574 175.521 176.117 -0.038 0.000 1.010 9 I CA -0.447 60.771 61.300 -0.136 0.000 1.098 9 I CB 2.026 39.858 38.000 -0.280 0.000 1.266 9 I HN 0.410 nan 8.210 nan 0.000 0.434 10 I N 7.202 127.731 120.570 -0.068 0.000 2.377 10 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 10 I C -0.415 175.727 176.117 0.041 0.000 0.987 10 I CA -0.682 60.597 61.300 -0.036 0.000 1.185 10 I CB 1.667 39.514 38.000 -0.256 0.000 1.341 10 I HN 0.436 nan 8.210 nan 0.000 0.455 11 L N 3.347 124.629 121.223 0.098 0.000 2.376 11 L HA 0.858 5.198 4.340 -0.000 0.000 0.258 11 L C -0.354 176.520 176.870 0.007 0.000 1.013 11 L CA -0.566 54.326 54.840 0.087 0.000 0.822 11 L CB 2.207 44.383 42.059 0.195 0.000 1.388 11 L HN 0.569 nan 8.230 nan 0.000 0.413 12 T N -2.095 112.417 114.554 -0.070 0.000 2.949 12 T HA 0.696 5.046 4.350 -0.000 0.000 0.287 12 T C 0.635 175.261 174.700 -0.124 0.000 1.034 12 T CA -0.175 61.880 62.100 -0.076 0.000 1.018 12 T CB 1.543 70.377 68.868 -0.055 0.000 1.135 12 T HN 2.164 nan 8.240 nan 0.000 0.532 13 A N -0.254 122.513 122.820 -0.088 0.000 2.640 13 A HA -0.019 4.300 4.320 -0.000 0.000 0.300 13 A C 1.431 178.958 177.584 -0.094 0.000 1.499 13 A CA 0.919 52.907 52.037 -0.083 0.000 0.759 13 A CB -2.098 16.848 19.000 -0.090 0.000 1.048 13 A HN 1.932 nan 8.150 nan 0.000 0.450 14 A N -1.014 121.759 122.820 -0.079 0.000 2.218 14 A HA 0.513 4.832 4.320 -0.000 0.000 0.209 14 A C 2.145 179.688 177.584 -0.067 0.000 1.168 14 A CA 1.336 53.327 52.037 -0.076 0.000 0.804 14 A CB -0.464 18.505 19.000 -0.052 0.000 0.834 14 A HN 2.100 nan 8.150 nan 0.000 0.482 15 A N -0.444 122.343 122.820 -0.054 0.000 2.066 15 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 15 A C 1.088 178.646 177.584 -0.043 0.000 1.157 15 A CA 1.253 53.265 52.037 -0.042 0.000 0.670 15 A CB -0.168 18.814 19.000 -0.030 0.000 0.804 15 A HN 0.776 nan 8.150 nan 0.000 0.453 16 Q N -4.562 115.209 119.800 -0.048 0.000 2.814 16 Q HA 0.506 4.846 4.340 -0.000 0.000 0.322 16 Q C 0.484 176.451 176.000 -0.055 0.000 0.861 16 Q CA -0.643 55.132 55.803 -0.047 0.000 0.773 16 Q CB 0.109 28.828 28.738 -0.031 0.000 1.423 16 Q HN 1.234 nan 8.270 nan 0.000 0.495 17 G N 0.699 109.469 108.800 -0.051 0.000 2.582 17 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.288 17 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.288 17 G C 0.592 175.457 174.900 -0.058 0.000 1.247 17 G CA 0.509 45.577 45.100 -0.053 0.000 0.972 17 G HN 0.755 nan 8.290 nan 0.000 0.557 18 I N 1.791 122.329 120.570 -0.052 0.000 2.286 18 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 18 I C 3.044 179.121 176.117 -0.066 0.000 1.115 18 I CA 1.947 63.224 61.300 -0.037 0.000 1.392 18 I CB -0.599 37.401 38.000 0.000 0.000 1.065 18 I HN 0.643 nan 8.210 nan 0.000 0.418 19 G N -0.363 108.370 108.800 -0.112 0.000 2.418 19 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 19 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 19 G C 1.542 176.370 174.900 -0.120 0.000 1.158 19 G CA 0.627 45.638 45.100 -0.149 0.000 0.771 19 G HN 0.396 nan 8.290 nan 0.000 0.545 20 Q N 0.169 119.904 119.800 -0.109 0.000 2.061 20 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 20 Q C 2.819 178.723 176.000 -0.159 0.000 0.984 20 Q CA 1.706 57.436 55.803 -0.122 0.000 0.846 20 Q CB -0.334 28.344 28.738 -0.100 0.000 0.902 20 Q HN 0.398 nan 8.270 nan 0.000 0.421 21 A N 0.624 123.362 122.820 -0.137 0.000 1.933 21 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 21 A C 2.248 179.701 177.584 -0.219 0.000 1.175 21 A CA 1.673 53.623 52.037 -0.146 0.000 0.628 21 A CB -0.888 18.056 19.000 -0.094 0.000 0.814 21 A HN 0.568 nan 8.150 nan 0.000 0.444 22 A N -0.058 122.608 122.820 -0.258 0.000 1.873 22 A HA 0.178 4.498 4.320 -0.000 0.000 0.215 22 A C 2.535 179.661 177.584 -0.763 0.000 1.186 22 A CA 2.077 53.769 52.037 -0.575 0.000 0.616 22 A CB -1.125 17.671 19.000 -0.340 0.000 0.823 22 A HN 1.068 nan 8.150 nan 0.000 0.442 23 A N -0.039 122.573 122.820 -0.346 0.000 1.892 23 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 23 A C 2.193 179.688 177.584 -0.148 0.000 1.188 23 A CA 1.702 53.652 52.037 -0.145 0.000 0.631 23 A CB -0.752 18.202 19.000 -0.075 0.000 0.822 23 A HN 0.489 nan 8.150 nan 0.000 0.447 24 L N -1.057 120.028 121.223 -0.230 0.000 2.046 24 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 24 L C 3.104 179.906 176.870 -0.113 0.000 1.077 24 L CA 1.155 55.855 54.840 -0.234 0.000 0.747 24 L CB -0.627 41.239 42.059 -0.322 0.000 0.896 24 L HN 0.478 nan 8.230 nan 0.000 0.432 25 A N -0.139 122.588 122.820 -0.155 0.000 1.898 25 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 25 A C 1.989 179.612 177.584 0.066 0.000 1.181 25 A CA 1.228 53.217 52.037 -0.081 0.000 0.620 25 A CB -0.586 18.322 19.000 -0.153 0.000 0.819 25 A HN 0.255 nan 8.150 nan 0.000 0.442 26 F N 0.336 120.290 119.950 0.008 0.000 2.102 26 F HA -0.062 4.464 4.527 -0.000 0.000 0.298 26 F C 2.872 178.680 175.800 0.013 0.000 1.105 26 F CA 0.376 58.381 58.000 0.008 0.000 1.239 26 F CB -1.314 37.694 39.000 0.014 0.000 0.991 26 F HN 0.265 nan 8.300 nan 0.000 0.474 27 A N 0.200 123.150 122.820 0.216 0.000 1.908 27 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 27 A C 2.365 180.018 177.584 0.116 0.000 1.181 27 A CA 1.597 53.718 52.037 0.141 0.000 0.627 27 A CB -0.744 18.324 19.000 0.115 0.000 0.818 27 A HN 0.314 nan 8.150 nan 0.000 0.445 28 R N -0.465 120.098 120.500 0.104 0.000 2.189 28 R HA -0.054 4.285 4.340 -0.000 0.000 0.223 28 R C 0.706 177.055 176.300 0.081 0.000 1.092 28 R CA 1.077 57.230 56.100 0.090 0.000 0.989 28 R CB -0.047 30.298 30.300 0.075 0.000 0.876 28 R HN 0.449 nan 8.270 nan 0.000 0.457 29 E N -0.517 119.741 120.200 0.096 0.000 2.444 29 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 29 E C 0.817 177.455 176.600 0.064 0.000 1.041 29 E CA 0.336 56.785 56.400 0.082 0.000 0.883 29 E CB 0.989 30.750 29.700 0.101 0.000 1.024 29 E HN 0.502 nan 8.360 nan 0.000 0.470 30 G N 1.049 109.888 108.800 0.065 0.000 2.157 30 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.239 30 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.239 30 G C 0.562 175.484 174.900 0.036 0.000 0.982 30 G CA 0.091 45.218 45.100 0.046 0.000 0.650 30 G HN 0.503 nan 8.290 nan 0.000 0.527 31 A N 0.027 122.874 122.820 0.046 0.000 2.386 31 A HA 0.597 4.917 4.320 -0.000 0.000 0.248 31 A C 0.688 178.296 177.584 0.040 0.000 1.082 31 A CA 0.667 52.715 52.037 0.019 0.000 0.789 31 A CB 0.406 19.396 19.000 -0.016 0.000 1.025 31 A HN 0.612 nan 8.150 nan 0.000 0.490 32 K N 2.227 122.637 120.400 0.017 0.000 2.273 32 K HA 0.430 4.750 4.320 -0.000 0.000 0.287 32 K C -1.235 175.388 176.600 0.038 0.000 1.089 32 K CA -0.208 56.098 56.287 0.031 0.000 0.909 32 K CB 0.209 32.720 32.500 0.018 0.000 1.123 32 K HN 0.414 nan 8.250 nan 0.000 0.473 33 V N 6.735 126.693 119.914 0.073 0.000 2.435 33 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 33 V C 0.042 176.191 176.094 0.092 0.000 1.030 33 V CA -0.776 61.583 62.300 0.100 0.000 0.881 33 V CB 1.397 33.313 31.823 0.155 0.000 0.983 33 V HN 0.648 nan 8.190 nan 0.000 0.445 34 I N 4.503 125.132 120.570 0.098 0.000 2.337 34 I HA 0.581 4.751 4.170 -0.000 0.000 0.285 34 I C 0.456 176.633 176.117 0.100 0.000 1.041 34 I CA -0.240 61.128 61.300 0.114 0.000 1.199 34 I CB 1.294 39.407 38.000 0.189 0.000 1.370 34 I HN 0.663 nan 8.210 nan 0.000 0.470 35 A N 4.888 127.743 122.820 0.058 0.000 2.260 35 A HA 0.741 5.061 4.320 -0.000 0.000 0.308 35 A C 0.207 177.775 177.584 -0.027 0.000 1.254 35 A CA -0.359 51.695 52.037 0.028 0.000 0.874 35 A CB 0.498 19.509 19.000 0.018 0.000 1.153 35 A HN 0.671 nan 8.150 nan 0.000 0.527 36 T N -0.400 114.126 114.554 -0.047 0.000 2.924 36 T HA 0.801 5.151 4.350 -0.000 0.000 0.291 36 T C -1.000 173.654 174.700 -0.077 0.000 1.045 36 T CA -0.608 61.430 62.100 -0.104 0.000 1.015 36 T CB 2.162 70.930 68.868 -0.166 0.000 1.103 36 T HN 0.641 nan 8.240 nan 0.000 0.496 37 D N -0.072 120.279 120.400 -0.082 0.000 2.694 37 D HA 0.161 4.801 4.640 -0.000 0.000 0.260 37 D C 0.872 177.139 176.300 -0.054 0.000 1.250 37 D CA -0.528 53.437 54.000 -0.058 0.000 0.763 37 D CB 1.829 42.601 40.800 -0.047 0.000 1.311 37 D HN 0.699 nan 8.370 nan 0.000 0.420 38 I N -0.866 119.683 120.570 -0.036 0.000 2.876 38 I HA 0.152 4.322 4.170 -0.000 0.000 0.264 38 I C 0.825 176.929 176.117 -0.021 0.000 1.204 38 I CA 0.272 61.555 61.300 -0.027 0.000 1.485 38 I CB -0.126 37.867 38.000 -0.011 0.000 1.103 38 I HN -0.010 nan 8.210 nan 0.000 0.446 39 N N 2.784 121.472 118.700 -0.019 0.000 2.555 39 N HA 0.002 4.742 4.740 -0.000 0.000 0.244 39 N C 0.764 176.263 175.510 -0.018 0.000 1.114 39 N CA 0.230 53.272 53.050 -0.013 0.000 0.963 39 N CB 0.537 39.019 38.487 -0.008 0.000 1.276 39 N HN 0.393 nan 8.380 nan 0.000 0.510 40 E N 1.750 121.939 120.200 -0.018 0.000 2.047 40 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 40 E C 1.407 177.999 176.600 -0.012 0.000 0.987 40 E CA 1.355 57.743 56.400 -0.020 0.000 0.799 40 E CB 0.165 29.853 29.700 -0.020 0.000 0.752 40 E HN 0.674 nan 8.360 nan 0.000 0.449 41 S N -0.033 115.663 115.700 -0.007 0.000 2.382 41 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 41 S C 2.115 176.716 174.600 0.001 0.000 1.027 41 S CA 1.469 59.668 58.200 -0.002 0.000 0.991 41 S CB -0.231 62.969 63.200 -0.001 0.000 0.823 41 S HN 0.086 nan 8.310 nan 0.000 0.469 42 K N 0.762 121.161 120.400 -0.002 0.000 2.062 42 K HA 0.195 4.515 4.320 -0.000 0.000 0.205 42 K C 2.144 178.743 176.600 -0.001 0.000 1.051 42 K CA 0.912 57.199 56.287 -0.000 0.000 0.941 42 K CB -1.233 31.265 32.500 -0.004 0.000 0.719 42 K HN 0.460 nan 8.250 nan 0.000 0.440 43 L N 2.214 123.432 121.223 -0.009 0.000 2.042 43 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 43 L C 2.742 179.613 176.870 0.002 0.000 1.076 43 L CA 2.664 57.496 54.840 -0.013 0.000 0.749 43 L CB -0.793 41.250 42.059 -0.026 0.000 0.893 43 L HN 0.635 nan 8.230 nan 0.000 0.432 44 Q N -1.168 118.636 119.800 0.006 0.000 2.364 44 Q HA -0.216 4.124 4.340 -0.000 0.000 0.207 44 Q C 1.602 177.624 176.000 0.037 0.000 0.970 44 Q CA 1.389 57.202 55.803 0.016 0.000 0.888 44 Q CB -0.538 28.206 28.738 0.009 0.000 0.951 44 Q HN 0.636 nan 8.270 nan 0.000 0.469 45 E N 1.162 121.388 120.200 0.043 0.000 2.147 45 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 45 E C 1.905 178.590 176.600 0.142 0.000 1.005 45 E CA 1.493 57.939 56.400 0.076 0.000 0.810 45 E CB -0.221 29.519 29.700 0.068 0.000 0.736 45 E HN 0.491 nan 8.360 nan 0.000 0.460 46 L N 1.034 122.324 121.223 0.111 0.000 2.465 46 L HA -0.104 4.236 4.340 -0.000 0.000 0.224 46 L C 2.182 179.174 176.870 0.204 0.000 1.145 46 L CA 0.425 55.359 54.840 0.156 0.000 0.834 46 L CB -0.270 41.799 42.059 0.017 0.000 0.944 46 L HN 0.036 nan 8.230 nan 0.000 0.451 47 E N 0.861 121.135 120.200 0.125 0.000 2.204 47 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 47 E C 1.826 178.483 176.600 0.094 0.000 0.990 47 E CA 0.893 57.349 56.400 0.093 0.000 0.821 47 E CB -0.016 29.716 29.700 0.053 0.000 0.750 47 E HN 0.528 nan 8.360 nan 0.000 0.477 48 K N 0.022 120.479 120.400 0.095 0.000 2.442 48 K HA -0.084 4.236 4.320 -0.000 0.000 0.198 48 K C 0.214 176.763 176.600 -0.085 0.000 1.042 48 K CA 0.453 56.731 56.287 -0.013 0.000 0.958 48 K CB -0.044 32.402 32.500 -0.091 0.000 0.766 48 K HN 0.128 nan 8.250 nan 0.000 0.474 49 Y N 1.565 121.873 120.300 0.013 0.000 2.327 49 Y HA 0.160 4.709 4.550 -0.000 0.000 0.336 49 Y C -2.112 173.801 175.900 0.022 0.000 1.035 49 Y CA -2.932 55.178 58.100 0.017 0.000 1.165 49 Y CB 0.584 39.055 38.460 0.018 0.000 1.181 49 Y HN -0.061 nan 8.280 nan 0.000 0.494 50 P HA 0.060 nan 4.420 nan 0.000 0.264 50 P C 0.756 178.126 177.300 0.117 0.000 1.183 50 P CA 1.305 64.461 63.100 0.093 0.000 0.763 50 P CB 0.614 32.351 31.700 0.062 0.000 0.807 51 G N 2.219 111.073 108.800 0.090 0.000 2.195 51 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 51 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 51 G C 0.048 175.002 174.900 0.091 0.000 0.984 51 G CA -0.312 44.839 45.100 0.085 0.000 0.633 51 G HN 0.501 nan 8.290 nan 0.000 0.525 52 I N 1.940 122.573 120.570 0.104 0.000 2.354 52 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 52 I C 0.393 176.556 176.117 0.078 0.000 0.989 52 I CA -0.786 60.570 61.300 0.093 0.000 1.188 52 I CB 1.615 39.673 38.000 0.097 0.000 1.342 52 I HN 0.399 nan 8.210 nan 0.000 0.457 53 Q N 4.772 124.612 119.800 0.067 0.000 2.345 53 Q HA 0.679 5.018 4.340 -0.000 0.000 0.268 53 Q C -0.929 175.095 176.000 0.040 0.000 1.054 53 Q CA -0.775 55.061 55.803 0.054 0.000 0.835 53 Q CB 2.376 31.148 28.738 0.057 0.000 1.339 53 Q HN 0.676 nan 8.270 nan 0.000 0.447 54 T N -0.185 114.381 114.554 0.019 0.000 2.912 54 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 54 T C -0.613 174.056 174.700 -0.052 0.000 1.030 54 T CA -0.970 61.123 62.100 -0.013 0.000 1.020 54 T CB 2.057 70.919 68.868 -0.010 0.000 1.056 54 T HN 0.748 nan 8.240 nan 0.000 0.480 55 R N 1.622 122.053 120.500 -0.116 0.000 2.584 55 R HA 0.523 4.863 4.340 -0.000 0.000 0.276 55 R C -1.599 174.576 176.300 -0.207 0.000 1.046 55 R CA -0.694 55.294 56.100 -0.187 0.000 0.906 55 R CB 2.281 32.376 30.300 -0.342 0.000 1.215 55 R HN 0.636 nan 8.270 nan 0.000 0.449 56 V N 4.853 124.673 119.914 -0.157 0.000 2.572 56 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 56 V C -0.235 175.756 176.094 -0.171 0.000 1.039 56 V CA -0.042 62.182 62.300 -0.127 0.000 1.055 56 V CB 0.995 32.771 31.823 -0.078 0.000 0.969 56 V HN 0.559 nan 8.190 nan 0.000 0.482 57 L N 4.776 125.914 121.223 -0.142 0.000 2.562 57 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 57 L C -1.075 175.760 176.870 -0.057 0.000 0.949 57 L CA -0.263 54.504 54.840 -0.121 0.000 0.879 57 L CB 2.029 43.977 42.059 -0.185 0.000 1.278 57 L HN 0.662 nan 8.230 nan 0.000 0.404 58 D N 3.366 123.747 120.400 -0.031 0.000 2.359 58 D HA 0.218 4.858 4.640 -0.000 0.000 0.230 58 D C 1.038 177.335 176.300 -0.006 0.000 1.118 58 D CA -0.161 53.828 54.000 -0.019 0.000 0.844 58 D CB 1.757 42.549 40.800 -0.014 0.000 1.059 58 D HN 0.442 nan 8.370 nan 0.000 0.493 59 V N 2.041 121.950 119.914 -0.009 0.000 3.444 59 V HA -0.030 4.090 4.120 -0.000 0.000 0.271 59 V C 1.576 177.664 176.094 -0.010 0.000 1.188 59 V CA 1.520 63.825 62.300 0.007 0.000 1.168 59 V CB -1.228 30.597 31.823 0.004 0.000 0.810 59 V HN 0.652 nan 8.190 nan 0.000 0.500 60 T N -2.897 111.640 114.554 -0.029 0.000 3.081 60 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 60 T C 0.719 175.412 174.700 -0.012 0.000 1.100 60 T CA -0.039 62.038 62.100 -0.037 0.000 1.038 60 T CB -0.259 68.561 68.868 -0.080 0.000 0.962 60 T HN 0.555 nan 8.240 nan 0.000 0.516 61 K N 2.062 122.460 120.400 -0.002 0.000 2.300 61 K HA 0.297 4.617 4.320 -0.000 0.000 0.264 61 K C 0.905 177.511 176.600 0.011 0.000 1.083 61 K CA -0.392 55.898 56.287 0.005 0.000 0.958 61 K CB 1.689 34.193 32.500 0.005 0.000 1.318 61 K HN 0.168 nan 8.250 nan 0.000 0.448 62 K N 3.091 123.493 120.400 0.005 0.000 2.074 62 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 62 K C 2.193 178.790 176.600 -0.006 0.000 1.048 62 K CA 2.162 58.444 56.287 -0.008 0.000 0.926 62 K CB 0.091 32.585 32.500 -0.009 0.000 0.713 62 K HN 0.448 nan 8.250 nan 0.000 0.444 63 K N 0.664 121.065 120.400 0.001 0.000 2.097 63 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 63 K C 2.039 178.648 176.600 0.015 0.000 1.049 63 K CA 1.891 58.179 56.287 0.002 0.000 0.933 63 K CB -0.737 31.766 32.500 0.004 0.000 0.717 63 K HN 0.296 nan 8.250 nan 0.000 0.442 64 Q N -0.052 119.764 119.800 0.026 0.000 2.046 64 Q HA 0.138 4.478 4.340 -0.000 0.000 0.200 64 Q C 2.154 178.215 176.000 0.101 0.000 0.975 64 Q CA 1.475 57.306 55.803 0.047 0.000 0.836 64 Q CB -0.216 28.539 28.738 0.029 0.000 0.896 64 Q HN 0.667 nan 8.270 nan 0.000 0.428 65 I N 0.751 121.380 120.570 0.098 0.000 2.127 65 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 65 I C 1.410 177.554 176.117 0.044 0.000 1.075 65 I CA 1.389 62.777 61.300 0.147 0.000 1.334 65 I CB -0.329 37.719 38.000 0.081 0.000 1.040 65 I HN 0.206 nan 8.210 nan 0.000 0.405 66 D N 0.150 120.530 120.400 -0.033 0.000 2.117 66 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 66 D C 2.050 178.305 176.300 -0.075 0.000 0.987 66 D CA 1.201 55.135 54.000 -0.109 0.000 0.829 66 D CB -0.314 40.432 40.800 -0.090 0.000 0.961 66 D HN 0.436 nan 8.370 nan 0.000 0.460 67 Q N -0.468 119.335 119.800 0.006 0.000 2.084 67 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 67 Q C 2.075 178.145 176.000 0.117 0.000 0.978 67 Q CA 1.008 56.835 55.803 0.040 0.000 0.844 67 Q CB -0.293 28.476 28.738 0.051 0.000 0.898 67 Q HN 0.180 nan 8.270 nan 0.000 0.426 68 F N 0.991 120.933 119.950 -0.013 0.000 2.095 68 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 68 F C 2.052 177.872 175.800 0.033 0.000 1.104 68 F CA 1.499 59.529 58.000 0.051 0.000 1.232 68 F CB -1.134 37.942 39.000 0.127 0.000 0.987 68 F HN 0.183 nan 8.300 nan 0.000 0.475 69 A N 0.385 122.993 122.820 -0.354 0.000 1.917 69 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 69 A C 2.142 179.510 177.584 -0.360 0.000 1.182 69 A CA 2.417 53.984 52.037 -0.784 0.000 0.633 69 A CB -2.031 16.326 19.000 -1.071 0.000 0.819 69 A HN 0.594 nan 8.150 nan 0.000 0.448 70 N N 0.004 118.585 118.700 -0.199 0.000 2.381 70 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 70 N C 1.693 177.174 175.510 -0.048 0.000 1.025 70 N CA 1.459 54.442 53.050 -0.112 0.000 0.888 70 N CB -0.618 37.826 38.487 -0.072 0.000 0.965 70 N HN 0.816 nan 8.380 nan 0.000 0.438 71 E N -0.695 119.506 120.200 0.002 0.000 2.285 71 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 71 E C -0.232 176.397 176.600 0.049 0.000 0.997 71 E CA 0.157 56.596 56.400 0.064 0.000 0.845 71 E CB 0.354 30.164 29.700 0.184 0.000 0.782 71 E HN 0.443 nan 8.360 nan 0.000 0.491 72 V N 1.962 121.873 119.914 -0.005 0.000 2.383 72 V HA 0.007 4.127 4.120 -0.000 0.000 0.275 72 V C 1.154 177.244 176.094 -0.006 0.000 1.036 72 V CA 0.017 62.320 62.300 0.005 0.000 0.889 72 V CB 1.388 33.210 31.823 -0.002 0.000 0.985 72 V HN 0.160 nan 8.190 nan 0.000 0.459 73 E N 5.456 125.659 120.200 0.005 0.000 2.047 73 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 73 E C 0.824 177.420 176.600 -0.008 0.000 0.987 73 E CA 0.873 57.270 56.400 -0.004 0.000 0.799 73 E CB 0.357 30.058 29.700 0.002 0.000 0.752 73 E HN 0.785 nan 8.360 nan 0.000 0.449 74 R N -0.389 120.110 120.500 -0.002 0.000 2.710 74 R HA 0.528 4.868 4.340 -0.000 0.000 0.270 74 R C -1.267 175.025 176.300 -0.013 0.000 1.021 74 R CA -0.969 55.126 56.100 -0.008 0.000 0.889 74 R CB 0.900 31.192 30.300 -0.014 0.000 1.243 74 R HN 0.114 nan 8.270 nan 0.000 0.464 75 L N -1.310 119.899 121.223 -0.025 0.000 2.465 75 L HA 0.608 4.948 4.340 -0.000 0.000 0.257 75 L C -1.023 175.806 176.870 -0.067 0.000 0.988 75 L CA -0.996 53.808 54.840 -0.060 0.000 0.827 75 L CB 2.774 44.769 42.059 -0.107 0.000 1.397 75 L HN 0.624 nan 8.230 nan 0.000 0.410 76 D N 0.804 121.151 120.400 -0.089 0.000 2.338 76 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 76 D C 0.195 176.424 176.300 -0.119 0.000 0.967 76 D CA 1.120 55.062 54.000 -0.096 0.000 0.896 76 D CB 1.356 42.095 40.800 -0.101 0.000 1.028 76 D HN 0.293 nan 8.370 nan 0.000 0.493 77 V N 1.640 121.465 119.914 -0.149 0.000 2.709 77 V HA 0.345 4.464 4.120 -0.000 0.000 0.308 77 V C -0.951 175.055 176.094 -0.147 0.000 1.062 77 V CA -0.944 61.256 62.300 -0.166 0.000 0.901 77 V CB 2.814 34.481 31.823 -0.259 0.000 1.003 77 V HN -0.046 nan 8.190 nan 0.000 0.425 78 L N 4.966 126.128 121.223 -0.102 0.000 2.325 78 L HA 0.676 5.016 4.340 -0.000 0.000 0.281 78 L C -1.387 175.540 176.870 0.095 0.000 1.004 78 L CA -0.178 54.621 54.840 -0.069 0.000 0.823 78 L CB 1.322 43.310 42.059 -0.118 0.000 1.236 78 L HN 0.565 nan 8.230 nan 0.000 0.415 79 F N 5.397 125.323 119.950 -0.041 0.000 2.325 79 F HA 0.493 5.020 4.527 0.000 0.000 0.369 79 F C -0.255 175.562 175.800 0.029 0.000 1.095 79 F CA -1.198 56.821 58.000 0.033 0.000 1.082 79 F CB 0.422 39.508 39.000 0.144 0.000 1.289 79 F HN 0.496 nan 8.300 nan 0.000 0.462 80 N N 5.753 124.546 118.700 0.156 0.000 2.402 80 N HA 0.141 4.881 4.740 -0.000 0.000 0.252 80 N C 0.736 176.130 175.510 -0.195 0.000 1.118 80 N CA 0.075 53.109 53.050 -0.027 0.000 0.945 80 N CB 1.964 40.476 38.487 0.041 0.000 1.147 80 N HN 0.431 nan 8.380 nan 0.000 0.495 81 V N 0.907 120.606 119.914 -0.359 0.000 3.085 81 V HA 0.123 4.243 4.120 -0.000 0.000 0.245 81 V C 1.145 177.137 176.094 -0.171 0.000 1.114 81 V CA 0.130 62.185 62.300 -0.409 0.000 1.108 81 V CB -0.215 31.236 31.823 -0.619 0.000 0.798 81 V HN 0.642 nan 8.190 nan 0.000 0.471 82 A N 0.855 123.606 122.820 -0.115 0.000 2.566 82 A HA 0.499 4.819 4.320 -0.000 0.000 0.245 82 A C 0.610 178.191 177.584 -0.004 0.000 1.056 82 A CA 1.194 53.202 52.037 -0.048 0.000 0.757 82 A CB -0.656 18.319 19.000 -0.041 0.000 0.979 82 A HN 0.729 nan 8.150 nan 0.000 0.508 83 G N 0.661 109.491 108.800 0.049 0.000 2.655 83 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 83 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 83 G C -1.358 173.676 174.900 0.224 0.000 1.485 83 G CA -0.612 44.561 45.100 0.121 0.000 0.869 83 G HN 1.004 nan 8.290 nan 0.000 0.540 84 F N 1.986 122.018 119.950 0.135 0.000 2.480 84 F HA 0.726 5.253 4.527 -0.000 0.000 0.329 84 F C -0.425 175.473 175.800 0.163 0.000 1.091 84 F CA -1.049 57.053 58.000 0.171 0.000 0.972 84 F CB 2.337 41.530 39.000 0.321 0.000 1.150 84 F HN 0.347 nan 8.300 nan 0.000 0.467 85 V N 6.120 125.508 119.914 -0.876 0.000 2.311 85 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 85 V C -0.028 175.465 176.094 -1.001 0.000 1.022 85 V CA -0.658 61.094 62.300 -0.913 0.000 0.830 85 V CB 0.446 31.721 31.823 -0.915 0.000 1.012 85 V HN 0.757 nan 8.190 nan 0.000 0.452 86 H N 5.081 123.832 119.070 -0.532 0.000 2.610 86 H HA 0.230 4.786 4.556 -0.000 0.000 0.336 86 H C -0.679 174.625 175.328 -0.040 0.000 1.087 86 H CA -0.420 55.541 56.048 -0.145 0.000 1.405 86 H CB 0.892 30.775 29.762 0.201 0.000 1.460 86 H HN 0.755 nan 8.280 nan 0.000 0.538 87 H N 3.563 122.253 119.070 -0.633 0.000 2.652 87 H HA 0.398 4.954 4.556 -0.000 0.000 0.298 87 H C -0.538 174.536 175.328 -0.423 0.000 1.076 87 H CA 0.470 56.283 56.048 -0.390 0.000 1.360 87 H CB 0.185 29.803 29.762 -0.240 0.000 1.421 87 H HN 0.976 nan 8.280 nan 0.000 0.464 88 G N 3.046 111.545 108.800 -0.501 0.000 2.352 88 G HA2 0.034 3.994 3.960 -0.000 0.000 0.305 88 G HA3 0.034 3.994 3.960 -0.000 0.000 0.305 88 G C -0.398 174.481 174.900 -0.034 0.000 1.537 88 G CA -0.363 44.591 45.100 -0.243 0.000 0.959 88 G HN 0.712 nan 8.290 nan 0.000 0.668 89 T N -1.877 112.672 114.554 -0.008 0.000 2.732 89 T HA 0.463 4.813 4.350 -0.000 0.000 0.287 89 T C 1.697 176.471 174.700 0.122 0.000 0.993 89 T CA 0.571 62.703 62.100 0.053 0.000 0.966 89 T CB 1.321 70.207 68.868 0.029 0.000 1.047 89 T HN 1.614 nan 8.240 nan 0.000 0.527 90 V N 0.639 120.620 119.914 0.112 0.000 2.392 90 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 90 V C 2.369 178.507 176.094 0.074 0.000 1.059 90 V CA 1.807 64.172 62.300 0.108 0.000 1.051 90 V CB -1.010 30.847 31.823 0.057 0.000 0.658 90 V HN 0.770 nan 8.190 nan 0.000 0.455 91 L N -0.510 120.748 121.223 0.058 0.000 2.291 91 L HA -0.046 4.294 4.340 -0.000 0.000 0.214 91 L C 1.984 178.897 176.870 0.070 0.000 1.120 91 L CA 1.219 56.087 54.840 0.046 0.000 0.799 91 L CB -0.574 41.504 42.059 0.032 0.000 0.925 91 L HN 0.329 nan 8.230 nan 0.000 0.446 92 D N -0.848 119.614 120.400 0.104 0.000 2.348 92 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 92 D C 0.429 176.867 176.300 0.229 0.000 0.998 92 D CA 0.394 54.482 54.000 0.148 0.000 0.873 92 D CB 0.150 41.033 40.800 0.138 0.000 0.925 92 D HN 0.253 nan 8.370 nan 0.000 0.524 93 C N 3.150 122.571 119.300 0.201 0.000 2.256 93 C HA 0.239 4.699 4.460 -0.000 0.000 0.333 93 C C 0.803 175.863 174.990 0.116 0.000 1.183 93 C CA -0.899 58.223 59.018 0.174 0.000 1.692 93 C CB 0.018 27.907 27.740 0.248 0.000 2.274 93 C HN 0.098 nan 8.230 nan 0.000 0.509 94 E N 1.728 121.987 120.200 0.098 0.000 2.322 94 E HA 0.129 4.479 4.350 -0.000 0.000 0.257 94 E C 1.024 177.683 176.600 0.099 0.000 1.155 94 E CA -0.310 56.136 56.400 0.076 0.000 0.936 94 E CB 0.658 30.398 29.700 0.067 0.000 1.130 94 E HN 0.613 nan 8.360 nan 0.000 0.465 95 E N 0.440 120.686 120.200 0.076 0.000 2.085 95 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 95 E C 1.833 178.524 176.600 0.152 0.000 0.994 95 E CA 1.890 58.354 56.400 0.107 0.000 0.801 95 E CB -0.050 29.687 29.700 0.061 0.000 0.743 95 E HN 0.345 nan 8.360 nan 0.000 0.453 96 K N 0.921 121.384 120.400 0.105 0.000 2.148 96 K HA -0.135 4.184 4.320 -0.000 0.000 0.204 96 K C 1.419 178.088 176.600 0.115 0.000 1.050 96 K CA 1.596 57.944 56.287 0.101 0.000 0.942 96 K CB -0.652 31.881 32.500 0.054 0.000 0.724 96 K HN 0.190 nan 8.250 nan 0.000 0.446 97 D N -0.382 120.062 120.400 0.074 0.000 2.117 97 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 97 D C 1.804 178.147 176.300 0.072 0.000 0.982 97 D CA 1.293 55.289 54.000 -0.006 0.000 0.828 97 D CB -0.439 40.195 40.800 -0.276 0.000 0.967 97 D HN 0.506 nan 8.370 nan 0.000 0.464 98 W N 2.266 123.545 121.300 -0.034 0.000 2.333 98 W HA -0.177 4.483 4.660 -0.000 0.000 0.316 98 W C 1.308 177.859 176.519 0.052 0.000 1.215 98 W CA 1.290 58.639 57.345 0.006 0.000 1.278 98 W CB -0.002 29.459 29.460 0.002 0.000 1.154 98 W HN -0.067 nan 8.180 nan 0.000 0.486 99 D N -0.342 120.193 120.400 0.225 0.000 2.144 99 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 99 D C 1.813 178.149 176.300 0.059 0.000 0.978 99 D CA 1.245 55.324 54.000 0.130 0.000 0.833 99 D CB -0.989 39.910 40.800 0.166 0.000 0.961 99 D HN 0.136 nan 8.370 nan 0.000 0.470 100 F N 1.591 121.525 119.950 -0.026 0.000 2.102 100 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 100 F C 2.411 178.188 175.800 -0.039 0.000 1.105 100 F CA 1.219 59.191 58.000 -0.048 0.000 1.239 100 F CB -0.068 38.881 39.000 -0.085 0.000 0.991 100 F HN -0.191 nan 8.300 nan 0.000 0.474 101 S N 0.231 115.988 115.700 0.095 0.000 2.383 101 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 101 S C 2.023 176.533 174.600 -0.150 0.000 1.026 101 S CA 1.232 59.448 58.200 0.027 0.000 0.981 101 S CB -0.237 63.021 63.200 0.097 0.000 0.818 101 S HN 0.297 nan 8.310 nan 0.000 0.472 102 M N 1.663 121.117 119.600 -0.243 0.000 2.117 102 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 102 M C 2.000 178.214 176.300 -0.144 0.000 1.065 102 M CA 1.265 56.422 55.300 -0.239 0.000 1.114 102 M CB -1.604 30.838 32.600 -0.263 0.000 1.361 102 M HN 0.259 nan 8.290 nan 0.000 0.408 103 N N 0.750 119.361 118.700 -0.148 0.000 2.058 103 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 103 N C 1.534 176.942 175.510 -0.170 0.000 1.037 103 N CA 1.184 54.153 53.050 -0.136 0.000 0.848 103 N CB -0.324 38.072 38.487 -0.151 0.000 1.021 103 N HN 0.165 nan 8.380 nan 0.000 0.422 104 L N 0.537 121.584 121.223 -0.292 0.000 2.093 104 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 104 L C 1.188 177.989 176.870 -0.114 0.000 1.085 104 L CA 1.686 56.373 54.840 -0.255 0.000 0.755 104 L CB -0.775 41.025 42.059 -0.431 0.000 0.904 104 L HN 0.186 nan 8.230 nan 0.000 0.435 105 N N -1.788 116.859 118.700 -0.088 0.000 2.409 105 N HA 0.040 4.780 4.740 -0.000 0.000 0.174 105 N C 1.427 176.913 175.510 -0.040 0.000 1.037 105 N CA 1.332 54.359 53.050 -0.039 0.000 0.898 105 N CB 0.398 38.871 38.487 -0.023 0.000 1.010 105 N HN 0.280 nan 8.380 nan 0.000 0.445 106 V N -0.429 119.457 119.914 -0.047 0.000 3.029 106 V HA 0.190 4.310 4.120 -0.000 0.000 0.230 106 V C 2.088 178.203 176.094 0.036 0.000 1.254 106 V CA 0.053 62.342 62.300 -0.018 0.000 1.276 106 V CB -0.070 31.725 31.823 -0.046 0.000 1.080 106 V HN -0.019 nan 8.190 nan 0.000 0.495 107 R N 1.617 122.135 120.500 0.029 0.000 2.105 107 R HA -0.177 4.162 4.340 -0.000 0.000 0.239 107 R C 2.554 178.931 176.300 0.128 0.000 1.135 107 R CA 1.944 58.112 56.100 0.114 0.000 0.967 107 R CB -0.276 30.067 30.300 0.072 0.000 0.861 107 R HN 0.704 nan 8.270 nan 0.000 0.442 108 S N 0.463 116.188 115.700 0.042 0.000 2.372 108 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 108 S C 2.050 176.676 174.600 0.042 0.000 1.044 108 S CA 1.765 59.979 58.200 0.024 0.000 1.050 108 S CB -0.430 62.765 63.200 -0.009 0.000 0.901 108 S HN 0.338 nan 8.310 nan 0.000 0.447 109 M N 0.054 119.689 119.600 0.058 0.000 2.132 109 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 109 M C 2.322 178.677 176.300 0.091 0.000 1.065 109 M CA 1.915 57.255 55.300 0.067 0.000 1.122 109 M CB -0.706 31.933 32.600 0.065 0.000 1.365 109 M HN 0.486 nan 8.290 nan 0.000 0.411 110 Y N 1.849 122.159 120.300 0.017 0.000 2.081 110 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 110 Y C 1.880 177.794 175.900 0.024 0.000 1.163 110 Y CA 1.755 59.867 58.100 0.020 0.000 1.135 110 Y CB -0.709 37.758 38.460 0.012 0.000 0.970 110 Y HN 0.087 nan 8.280 nan 0.000 0.498 111 L N -0.624 120.381 121.223 -0.363 0.000 2.083 111 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 111 L C 2.553 179.309 176.870 -0.189 0.000 1.083 111 L CA 1.167 55.757 54.840 -0.418 0.000 0.752 111 L CB -0.544 41.407 42.059 -0.180 0.000 0.899 111 L HN 0.329 nan 8.230 nan 0.000 0.433 112 M N -0.501 119.078 119.600 -0.036 0.000 2.132 112 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 112 M C 2.371 178.746 176.300 0.125 0.000 1.065 112 M CA 1.811 57.182 55.300 0.118 0.000 1.122 112 M CB -0.679 31.997 32.600 0.126 0.000 1.365 112 M HN 0.207 nan 8.290 nan 0.000 0.411 113 I N -0.202 120.384 120.570 0.027 0.000 2.202 113 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 113 I C 2.562 178.644 176.117 -0.058 0.000 1.091 113 I CA 1.191 62.498 61.300 0.012 0.000 1.368 113 I CB -0.455 37.558 38.000 0.022 0.000 1.058 113 I HN 0.309 nan 8.210 nan 0.000 0.410 114 K N 1.280 121.590 120.400 -0.150 0.000 2.097 114 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 114 K C 2.165 178.645 176.600 -0.199 0.000 1.049 114 K CA 1.492 57.662 56.287 -0.194 0.000 0.933 114 K CB -0.078 32.218 32.500 -0.340 0.000 0.717 114 K HN 0.305 nan 8.250 nan 0.000 0.442 115 A N -0.100 122.585 122.820 -0.226 0.000 1.930 115 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 115 A C 1.711 179.008 177.584 -0.477 0.000 1.175 115 A CA 1.141 52.960 52.037 -0.364 0.000 0.627 115 A CB -0.403 18.319 19.000 -0.463 0.000 0.815 115 A HN 0.339 nan 8.150 nan 0.000 0.443 116 F N -1.696 118.157 119.950 -0.163 0.000 2.505 116 F HA 0.156 4.683 4.527 -0.000 0.000 0.289 116 F C 1.792 177.493 175.800 -0.166 0.000 1.101 116 F CA 0.350 58.249 58.000 -0.168 0.000 1.446 116 F CB -0.206 38.696 39.000 -0.164 0.000 1.123 116 F HN 0.196 nan 8.300 nan 0.000 0.564 117 L N 1.943 123.148 121.223 -0.031 0.000 2.043 117 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 117 L C -0.884 175.883 176.870 -0.172 0.000 1.075 117 L CA 2.340 57.090 54.840 -0.149 0.000 0.752 117 L CB -1.790 40.103 42.059 -0.276 0.000 0.891 117 L HN -0.085 nan 8.230 nan 0.000 0.432 118 P HA -0.188 nan 4.420 nan 0.000 0.218 118 P C 1.286 178.528 177.300 -0.097 0.000 1.148 118 P CA 1.647 64.668 63.100 -0.131 0.000 0.822 118 P CB -0.073 31.553 31.700 -0.124 0.000 0.784 119 K N -0.887 119.463 120.400 -0.084 0.000 2.026 119 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 119 K C 2.116 178.689 176.600 -0.045 0.000 1.048 119 K CA 1.524 57.781 56.287 -0.052 0.000 0.929 119 K CB -0.559 31.931 32.500 -0.016 0.000 0.713 119 K HN 0.203 nan 8.250 nan 0.000 0.439 120 M N 0.896 120.464 119.600 -0.053 0.000 2.086 120 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 120 M C 2.243 178.507 176.300 -0.060 0.000 1.067 120 M CA 1.580 56.845 55.300 -0.058 0.000 1.116 120 M CB -0.458 32.097 32.600 -0.074 0.000 1.348 120 M HN 0.089 nan 8.290 nan 0.000 0.407 121 L N -0.058 121.114 121.223 -0.084 0.000 2.046 121 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 121 L C 2.807 179.660 176.870 -0.029 0.000 1.077 121 L CA 1.130 55.936 54.840 -0.056 0.000 0.747 121 L CB -0.924 41.090 42.059 -0.076 0.000 0.896 121 L HN 0.312 nan 8.230 nan 0.000 0.432 122 A N 0.218 123.017 122.820 -0.036 0.000 2.070 122 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 122 A C 2.089 179.661 177.584 -0.020 0.000 1.159 122 A CA 1.493 53.515 52.037 -0.025 0.000 0.656 122 A CB -0.432 18.549 19.000 -0.031 0.000 0.800 122 A HN 0.681 nan 8.150 nan 0.000 0.453 123 Q N -1.239 118.547 119.800 -0.023 0.000 2.247 123 Q HA 0.244 4.584 4.340 -0.000 0.000 0.204 123 Q C -0.091 175.901 176.000 -0.014 0.000 0.872 123 Q CA 0.086 55.877 55.803 -0.019 0.000 0.951 123 Q CB -0.151 28.573 28.738 -0.023 0.000 1.099 123 Q HN 0.452 nan 8.270 nan 0.000 0.501 124 K N 0.408 120.802 120.400 -0.010 0.000 3.016 124 K HA -0.189 4.131 4.320 -0.000 0.000 0.262 124 K C -0.756 175.841 176.600 -0.005 0.000 1.043 124 K CA 0.920 57.207 56.287 -0.000 0.000 0.761 124 K CB -1.768 30.735 32.500 0.004 0.000 1.230 124 K HN 0.340 nan 8.250 nan 0.000 0.485 125 S N -1.195 114.495 115.700 -0.016 0.000 2.548 125 S HA 0.705 5.174 4.470 -0.000 0.000 0.278 125 S C -0.827 173.752 174.600 -0.036 0.000 1.150 125 S CA 0.018 58.205 58.200 -0.022 0.000 0.907 125 S CB 2.096 65.282 63.200 -0.024 0.000 1.108 125 S HN 0.617 nan 8.310 nan 0.000 0.459 126 G N 2.495 111.271 108.800 -0.040 0.000 2.466 126 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 126 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 126 G C -2.213 172.652 174.900 -0.058 0.000 1.460 126 G CA -0.627 44.439 45.100 -0.055 0.000 0.791 126 G HN 0.757 nan 8.290 nan 0.000 0.505 127 N N -0.445 118.211 118.700 -0.073 0.000 2.478 127 N HA 0.530 5.270 4.740 -0.000 0.000 0.291 127 N C -1.425 174.043 175.510 -0.071 0.000 1.090 127 N CA -0.588 52.416 53.050 -0.077 0.000 0.911 127 N CB 1.553 39.976 38.487 -0.107 0.000 1.546 127 N HN 0.502 nan 8.380 nan 0.000 0.500 128 I N 4.052 124.597 120.570 -0.042 0.000 2.389 128 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 128 I C -0.302 175.820 176.117 0.008 0.000 0.999 128 I CA -0.670 60.624 61.300 -0.010 0.000 1.129 128 I CB 1.388 39.391 38.000 0.007 0.000 1.288 128 I HN 0.407 nan 8.210 nan 0.000 0.444 129 I N 6.415 127.009 120.570 0.039 0.000 2.378 129 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 129 I C -0.482 175.793 176.117 0.262 0.000 0.992 129 I CA -0.568 60.770 61.300 0.063 0.000 1.154 129 I CB 1.137 39.045 38.000 -0.154 0.000 1.315 129 I HN 0.500 nan 8.210 nan 0.000 0.448 130 N N 6.788 125.609 118.700 0.201 0.000 2.361 130 N HA 0.461 5.201 4.740 -0.000 0.000 0.302 130 N C -0.787 174.851 175.510 0.213 0.000 1.074 130 N CA -0.731 52.437 53.050 0.196 0.000 0.850 130 N CB 2.137 40.686 38.487 0.103 0.000 1.228 130 N HN 0.377 nan 8.380 nan 0.000 0.491 131 M N 1.210 120.920 119.600 0.182 0.000 2.108 131 M HA 0.191 4.671 4.480 -0.000 0.000 0.347 131 M C 0.839 177.176 176.300 0.061 0.000 1.326 131 M CA 0.162 55.549 55.300 0.145 0.000 1.126 131 M CB 0.282 32.929 32.600 0.079 0.000 1.606 131 M HN 0.529 nan 8.290 nan 0.000 0.462 132 S N 2.370 118.099 115.700 0.049 0.000 3.124 132 S HA 0.750 5.220 4.470 -0.000 0.000 0.234 132 S C -0.356 174.236 174.600 -0.014 0.000 1.045 132 S CA -0.376 57.812 58.200 -0.020 0.000 1.200 132 S CB 1.378 64.566 63.200 -0.020 0.000 1.186 132 S HN 0.733 nan 8.310 nan 0.000 0.617 133 S N -1.192 114.486 115.700 -0.037 0.000 2.578 133 S HA 0.297 4.767 4.470 -0.000 0.000 0.272 133 S C 0.484 175.070 174.600 -0.022 0.000 1.145 133 S CA -0.049 58.158 58.200 0.012 0.000 0.835 133 S CB 0.815 64.008 63.200 -0.011 0.000 1.104 133 S HN 1.288 nan 8.310 nan 0.000 0.458 134 V N 1.305 121.217 119.914 -0.005 0.000 2.626 134 V HA 0.335 4.454 4.120 -0.000 0.000 0.252 134 V C 1.150 177.114 176.094 -0.217 0.000 1.067 134 V CA 1.568 63.782 62.300 -0.144 0.000 1.081 134 V CB -1.300 30.366 31.823 -0.263 0.000 0.686 134 V HN 1.134 nan 8.190 nan 0.000 0.468 135 A N 1.207 123.957 122.820 -0.116 0.000 2.666 135 A HA 0.638 4.958 4.320 -0.000 0.000 0.301 135 A C 0.645 178.168 177.584 -0.101 0.000 1.470 135 A CA 0.719 52.728 52.037 -0.045 0.000 1.159 135 A CB -0.909 18.231 19.000 0.233 0.000 1.116 135 A HN 1.361 nan 8.150 nan 0.000 0.548 136 S N -0.055 115.582 115.700 -0.105 0.000 2.764 136 S HA 0.201 4.671 4.470 -0.000 0.000 0.289 136 S C 0.914 175.468 174.600 -0.077 0.000 1.235 136 S CA 0.279 58.413 58.200 -0.109 0.000 1.081 136 S CB -0.393 62.735 63.200 -0.121 0.000 1.319 136 S HN 1.372 nan 8.310 nan 0.000 0.492 137 S N 0.338 115.999 115.700 -0.065 0.000 2.507 137 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 137 S C 1.710 176.275 174.600 -0.058 0.000 0.988 137 S CA 0.999 59.170 58.200 -0.048 0.000 0.944 137 S CB -0.757 62.422 63.200 -0.036 0.000 0.762 137 S HN 0.768 nan 8.310 nan 0.000 0.526 138 V N 2.097 121.964 119.914 -0.078 0.000 2.244 138 V HA -0.010 4.110 4.120 -0.000 0.000 0.244 138 V C 1.104 177.130 176.094 -0.114 0.000 1.042 138 V CA 1.823 64.069 62.300 -0.090 0.000 1.006 138 V CB -0.757 31.003 31.823 -0.104 0.000 0.641 138 V HN 0.841 nan 8.190 nan 0.000 0.446 139 K N -0.919 119.390 120.400 -0.152 0.000 2.548 139 K HA 0.584 4.904 4.320 -0.000 0.000 0.282 139 K C -0.338 176.178 176.600 -0.140 0.000 1.006 139 K CA -0.496 55.693 56.287 -0.163 0.000 0.892 139 K CB 1.632 33.978 32.500 -0.255 0.000 1.499 139 K HN 0.094 nan 8.250 nan 0.000 0.433 140 G N 0.697 109.438 108.800 -0.098 0.000 2.370 140 G HA2 0.494 4.454 3.960 -0.000 0.000 0.272 140 G HA3 0.494 4.454 3.960 -0.000 0.000 0.272 140 G C -0.951 173.927 174.900 -0.036 0.000 1.208 140 G CA -0.563 44.509 45.100 -0.046 0.000 0.856 140 G HN 0.271 nan 8.290 nan 0.000 0.500 141 V N 3.053 122.981 119.914 0.023 0.000 2.686 141 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 141 V C 0.389 176.562 176.094 0.130 0.000 1.065 141 V CA -0.838 61.531 62.300 0.116 0.000 0.894 141 V CB 1.811 33.730 31.823 0.160 0.000 1.004 141 V HN 0.888 nan 8.190 nan 0.000 0.424 142 V N 2.469 122.465 119.914 0.137 0.000 2.775 142 V HA 0.483 4.603 4.120 -0.000 0.000 0.299 142 V C 0.792 176.916 176.094 0.050 0.000 1.062 142 V CA -0.448 61.899 62.300 0.079 0.000 1.063 142 V CB 0.637 32.496 31.823 0.060 0.000 0.994 142 V HN 0.984 nan 8.190 nan 0.000 0.483 143 N N 1.773 120.464 118.700 -0.016 0.000 2.741 143 N HA -0.154 4.586 4.740 -0.000 0.000 0.250 143 N C 0.164 175.624 175.510 -0.085 0.000 1.115 143 N CA 1.045 54.007 53.050 -0.148 0.000 0.724 143 N CB -0.700 37.597 38.487 -0.317 0.000 1.090 143 N HN 0.852 nan 8.380 nan 0.000 0.558 144 R N -0.683 119.849 120.500 0.054 0.000 2.688 144 R HA 0.199 4.539 4.340 -0.000 0.000 0.396 144 R C 1.222 177.639 176.300 0.195 0.000 1.081 144 R CA -0.321 55.868 56.100 0.148 0.000 1.093 144 R CB -0.551 29.888 30.300 0.232 0.000 1.338 144 R HN 0.329 nan 8.270 nan 0.000 0.613 145 C N -0.360 119.052 119.300 0.186 0.000 2.418 145 C HA -0.093 4.366 4.460 -0.000 0.000 0.280 145 C C 2.449 177.574 174.990 0.225 0.000 1.223 145 C CA 1.391 60.538 59.018 0.215 0.000 1.736 145 C CB -0.637 27.252 27.740 0.247 0.000 2.056 145 C HN 0.427 nan 8.230 nan 0.000 0.459 146 V N -0.225 119.824 119.914 0.224 0.000 2.515 146 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 146 V C 2.032 178.109 176.094 -0.029 0.000 1.058 146 V CA 2.287 64.553 62.300 -0.058 0.000 1.064 146 V CB -0.993 30.695 31.823 -0.224 0.000 0.675 146 V HN 0.749 nan 8.190 nan 0.000 0.461 147 Y N 1.271 121.570 120.300 -0.002 0.000 2.114 147 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 147 Y C 2.782 178.672 175.900 -0.017 0.000 1.143 147 Y CA 2.188 60.283 58.100 -0.008 0.000 1.135 147 Y CB -0.639 37.832 38.460 0.017 0.000 0.980 147 Y HN 0.322 nan 8.280 nan 0.000 0.499 148 S N -0.678 115.038 115.700 0.027 0.000 2.383 148 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 148 S C 1.927 176.472 174.600 -0.092 0.000 1.030 148 S CA 1.743 59.903 58.200 -0.068 0.000 1.002 148 S CB -0.680 62.543 63.200 0.038 0.000 0.829 148 S HN 0.585 nan 8.310 nan 0.000 0.467 149 T N 2.087 116.613 114.554 -0.048 0.000 2.708 149 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 149 T C 2.428 177.054 174.700 -0.122 0.000 1.037 149 T CA 1.840 63.913 62.100 -0.046 0.000 1.146 149 T CB -0.809 68.062 68.868 0.005 0.000 0.865 149 T HN 0.775 nan 8.240 nan 0.000 0.435 150 T N 0.546 114.983 114.554 -0.196 0.000 2.777 150 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 150 T C 1.939 176.529 174.700 -0.183 0.000 1.040 150 T CA 0.679 62.665 62.100 -0.190 0.000 1.141 150 T CB -0.153 68.602 68.868 -0.188 0.000 0.868 150 T HN 0.080 nan 8.240 nan 0.000 0.444 151 K N 1.717 121.952 120.400 -0.275 0.000 2.148 151 K HA 0.314 4.634 4.320 -0.000 0.000 0.204 151 K C 2.653 179.158 176.600 -0.159 0.000 1.050 151 K CA 1.201 57.321 56.287 -0.278 0.000 0.942 151 K CB -1.120 31.086 32.500 -0.490 0.000 0.724 151 K HN 0.535 nan 8.250 nan 0.000 0.446 152 A N 1.462 124.205 122.820 -0.128 0.000 1.877 152 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 152 A C 2.414 179.966 177.584 -0.054 0.000 1.186 152 A CA 2.161 54.153 52.037 -0.074 0.000 0.620 152 A CB -0.738 18.231 19.000 -0.051 0.000 0.822 152 A HN 0.269 nan 8.150 nan 0.000 0.443 153 A N -0.513 122.271 122.820 -0.059 0.000 1.948 153 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 153 A C 2.225 179.791 177.584 -0.030 0.000 1.177 153 A CA 1.970 53.983 52.037 -0.040 0.000 0.636 153 A CB -1.036 17.933 19.000 -0.052 0.000 0.815 153 A HN 0.444 nan 8.150 nan 0.000 0.449 154 V N 0.234 120.122 119.914 -0.043 0.000 2.332 154 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 154 V C 2.410 178.501 176.094 -0.004 0.000 1.055 154 V CA 2.112 64.400 62.300 -0.020 0.000 1.038 154 V CB -0.701 31.103 31.823 -0.031 0.000 0.651 154 V HN 0.604 nan 8.190 nan 0.000 0.450 155 I N 0.635 121.195 120.570 -0.017 0.000 2.226 155 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 155 I C 2.624 178.741 176.117 -0.000 0.000 1.100 155 I CA 1.723 63.019 61.300 -0.007 0.000 1.374 155 I CB -1.027 36.962 38.000 -0.019 0.000 1.057 155 I HN 0.408 nan 8.210 nan 0.000 0.413 156 G N 1.208 110.005 108.800 -0.004 0.000 2.440 156 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 156 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 156 G C 1.655 176.564 174.900 0.015 0.000 1.154 156 G CA 0.703 45.804 45.100 0.002 0.000 0.767 156 G HN 0.268 nan 8.290 nan 0.000 0.552 157 L N 0.984 122.220 121.223 0.021 0.000 2.056 157 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 157 L C 2.852 179.755 176.870 0.055 0.000 1.078 157 L CA 2.555 57.422 54.840 0.044 0.000 0.749 157 L CB -1.008 41.082 42.059 0.052 0.000 0.901 157 L HN 0.182 nan 8.230 nan 0.000 0.433 158 T N -0.255 114.325 114.554 0.043 0.000 2.708 158 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 158 T C 1.882 176.606 174.700 0.040 0.000 1.037 158 T CA 1.791 63.917 62.100 0.045 0.000 1.146 158 T CB -0.161 68.727 68.868 0.034 0.000 0.865 158 T HN 0.351 nan 8.240 nan 0.000 0.435 159 K N 0.981 121.396 120.400 0.025 0.000 2.097 159 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 159 K C 2.771 179.381 176.600 0.017 0.000 1.050 159 K CA 1.196 57.491 56.287 0.014 0.000 0.938 159 K CB -0.310 32.191 32.500 0.003 0.000 0.718 159 K HN 0.228 nan 8.250 nan 0.000 0.442 160 S N 0.927 116.643 115.700 0.026 0.000 2.359 160 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 160 S C 2.076 176.712 174.600 0.059 0.000 1.039 160 S CA 1.535 59.752 58.200 0.029 0.000 1.042 160 S CB -0.281 62.945 63.200 0.043 0.000 0.915 160 S HN 0.086 nan 8.310 nan 0.000 0.439 161 V N 2.309 122.297 119.914 0.124 0.000 2.343 161 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 161 V C 2.931 179.158 176.094 0.221 0.000 1.051 161 V CA 1.743 64.192 62.300 0.249 0.000 1.036 161 V CB -1.485 30.459 31.823 0.201 0.000 0.654 161 V HN 0.649 nan 8.190 nan 0.000 0.451 162 A N 0.111 122.994 122.820 0.105 0.000 1.883 162 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 162 A C 2.434 180.028 177.584 0.017 0.000 1.186 162 A CA 2.274 54.347 52.037 0.059 0.000 0.624 162 A CB -0.838 18.174 19.000 0.020 0.000 0.822 162 A HN 0.574 nan 8.150 nan 0.000 0.444 163 A N -0.446 122.363 122.820 -0.018 0.000 1.898 163 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 163 A C 1.808 179.305 177.584 -0.145 0.000 1.181 163 A CA 1.818 53.815 52.037 -0.066 0.000 0.620 163 A CB -0.526 18.437 19.000 -0.062 0.000 0.819 163 A HN 0.449 nan 8.150 nan 0.000 0.442 164 D N -1.444 118.814 120.400 -0.238 0.000 2.224 164 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 164 D C 0.443 176.228 176.300 -0.858 0.000 0.965 164 D CA 1.070 54.686 54.000 -0.640 0.000 0.852 164 D CB -0.079 40.162 40.800 -0.932 0.000 0.947 164 D HN 0.509 nan 8.370 nan 0.000 0.494 165 F N -0.516 119.427 119.950 -0.012 0.000 2.772 165 F HA 0.313 4.840 4.527 -0.000 0.000 0.316 165 F C 1.595 177.382 175.800 -0.021 0.000 1.114 165 F CA -0.549 57.444 58.000 -0.013 0.000 1.191 165 F CB -0.042 38.953 39.000 -0.008 0.000 1.065 165 F HN -0.203 nan 8.300 nan 0.000 0.534 166 I N 0.231 120.836 120.570 0.058 0.000 2.335 166 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 166 I C 1.931 178.057 176.117 0.016 0.000 1.129 166 I CA 1.828 63.140 61.300 0.020 0.000 1.402 166 I CB 0.026 38.009 38.000 -0.028 0.000 1.069 166 I HN 0.232 nan 8.210 nan 0.000 0.424 167 Q N -0.333 119.475 119.800 0.012 0.000 2.403 167 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 167 Q C 0.749 176.771 176.000 0.037 0.000 0.932 167 Q CA 0.330 56.141 55.803 0.012 0.000 0.945 167 Q CB 0.422 29.157 28.738 -0.005 0.000 1.045 167 Q HN 0.514 nan 8.270 nan 0.000 0.511 168 Q N -0.991 118.853 119.800 0.074 0.000 2.189 168 Q HA 0.212 4.552 4.340 -0.000 0.000 0.221 168 Q C 0.531 176.567 176.000 0.059 0.000 0.848 168 Q CA 0.373 56.225 55.803 0.082 0.000 1.007 168 Q CB 1.038 29.864 28.738 0.146 0.000 1.116 168 Q HN 0.405 nan 8.270 nan 0.000 0.481 169 G N 0.068 108.894 108.800 0.043 0.000 2.143 169 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 169 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 169 G C -0.066 174.843 174.900 0.016 0.000 0.981 169 G CA -0.239 44.873 45.100 0.021 0.000 0.665 169 G HN 0.267 nan 8.290 nan 0.000 0.528 170 I N 1.367 121.961 120.570 0.041 0.000 2.353 170 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 170 I C 0.907 177.039 176.117 0.025 0.000 0.992 170 I CA -0.804 60.515 61.300 0.032 0.000 1.268 170 I CB 1.131 39.173 38.000 0.071 0.000 1.387 170 I HN 0.451 nan 8.210 nan 0.000 0.478 171 R N 4.496 124.992 120.500 -0.006 0.000 2.832 171 R HA 0.824 5.164 4.340 -0.000 0.000 0.271 171 R C -1.276 175.020 176.300 -0.008 0.000 0.996 171 R CA -0.617 55.475 56.100 -0.014 0.000 0.977 171 R CB 1.897 32.172 30.300 -0.042 0.000 1.168 171 R HN 0.562 nan 8.270 nan 0.000 0.482 172 C N 2.026 121.326 119.300 -0.000 0.000 2.642 172 C HA 0.595 5.054 4.460 -0.000 0.000 0.344 172 C C -1.499 173.494 174.990 0.005 0.000 1.110 172 C CA -0.373 58.652 59.018 0.011 0.000 1.298 172 C CB 0.982 28.747 27.740 0.042 0.000 1.827 172 C HN 0.992 nan 8.230 nan 0.000 0.467 173 N N 2.284 120.986 118.700 0.004 0.000 2.571 173 N HA 0.755 5.495 4.740 -0.000 0.000 0.273 173 N C -1.070 174.457 175.510 0.029 0.000 1.340 173 N CA -0.181 52.875 53.050 0.010 0.000 0.789 173 N CB 1.992 40.477 38.487 -0.003 0.000 1.514 173 N HN 0.902 nan 8.380 nan 0.000 0.499 174 C N -1.480 117.842 119.300 0.037 0.000 2.898 174 C HA 0.777 5.237 4.460 -0.000 0.000 0.304 174 C C -0.335 174.692 174.990 0.062 0.000 1.237 174 C CA -0.746 58.307 59.018 0.059 0.000 1.529 174 C CB 0.606 28.377 27.740 0.051 0.000 2.021 174 C HN 0.380 nan 8.230 nan 0.000 0.474 175 V N 1.168 121.138 119.914 0.093 0.000 2.427 175 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 175 V C -0.055 176.090 176.094 0.085 0.000 1.034 175 V CA -0.114 62.244 62.300 0.096 0.000 0.893 175 V CB 1.182 33.086 31.823 0.136 0.000 0.982 175 V HN 1.104 nan 8.190 nan 0.000 0.452 176 C N 7.006 126.348 119.300 0.070 0.000 2.621 176 C HA 0.438 4.898 4.460 -0.000 0.000 0.272 176 C C -2.342 172.702 174.990 0.089 0.000 1.119 176 C CA -1.300 57.754 59.018 0.060 0.000 1.593 176 C CB 0.017 27.773 27.740 0.025 0.000 1.749 176 C HN 0.643 nan 8.230 nan 0.000 0.420 177 P HA 0.331 nan 4.420 nan 0.000 0.276 177 P C 0.548 177.985 177.300 0.228 0.000 1.244 177 P CA 0.411 63.599 63.100 0.147 0.000 0.801 177 P CB 0.811 32.586 31.700 0.126 0.000 1.006 178 G N 0.262 109.235 108.800 0.287 0.000 2.783 178 G HA2 0.221 4.181 3.960 -0.000 0.000 0.182 178 G HA3 0.221 4.181 3.960 -0.000 0.000 0.182 178 G C -0.640 174.381 174.900 0.201 0.000 1.516 178 G CA -0.266 45.118 45.100 0.474 0.000 1.079 178 G HN 0.434 nan 8.290 nan 0.000 0.573 179 T N 0.480 115.037 114.554 0.005 0.000 2.814 179 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 179 T C -0.218 174.396 174.700 -0.144 0.000 0.956 179 T CA -0.112 61.856 62.100 -0.219 0.000 1.123 179 T CB 1.273 69.883 68.868 -0.429 0.000 0.902 179 T HN 0.272 nan 8.240 nan 0.000 0.528 180 V N 2.986 122.778 119.914 -0.203 0.000 2.495 180 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 180 V C 0.146 176.128 176.094 -0.188 0.000 1.031 180 V CA -1.076 61.158 62.300 -0.109 0.000 0.871 180 V CB 1.851 33.645 31.823 -0.049 0.000 0.988 180 V HN 0.778 nan 8.190 nan 0.000 0.432 181 D N 4.270 124.635 120.400 -0.058 0.000 2.398 181 D HA 0.249 4.889 4.640 -0.000 0.000 0.250 181 D C 0.383 176.647 176.300 -0.060 0.000 1.287 181 D CA 0.347 54.325 54.000 -0.036 0.000 0.992 181 D CB 0.372 41.251 40.800 0.130 0.000 1.071 181 D HN 0.843 nan 8.370 nan 0.000 0.514 182 T N 0.517 115.001 114.554 -0.117 0.000 2.907 182 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 182 T C -2.001 172.645 174.700 -0.089 0.000 1.066 182 T CA -1.700 60.346 62.100 -0.089 0.000 1.012 182 T CB 1.844 70.655 68.868 -0.095 0.000 1.184 182 T HN -0.146 nan 8.240 nan 0.000 0.522 183 P HA -0.089 nan 4.420 nan 0.000 0.218 183 P C 1.870 179.131 177.300 -0.065 0.000 1.149 183 P CA 1.407 64.476 63.100 -0.051 0.000 0.817 183 P CB -0.101 31.581 31.700 -0.030 0.000 0.785 184 S N -0.534 115.120 115.700 -0.077 0.000 2.368 184 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 184 S C 1.933 176.439 174.600 -0.157 0.000 1.029 184 S CA 0.915 59.061 58.200 -0.089 0.000 0.988 184 S CB -1.693 61.461 63.200 -0.076 0.000 0.838 184 S HN 0.015 nan 8.310 nan 0.000 0.462 185 L N 1.654 122.741 121.223 -0.226 0.000 2.043 185 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 185 L C 2.705 179.421 176.870 -0.256 0.000 1.075 185 L CA 1.876 56.503 54.840 -0.355 0.000 0.752 185 L CB -0.731 41.037 42.059 -0.485 0.000 0.891 185 L HN 0.240 nan 8.230 nan 0.000 0.432 186 Q N -0.234 119.474 119.800 -0.154 0.000 2.124 186 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 186 Q C 2.160 178.129 176.000 -0.052 0.000 0.977 186 Q CA 1.903 57.659 55.803 -0.078 0.000 0.850 186 Q CB -0.304 28.409 28.738 -0.042 0.000 0.901 186 Q HN 0.677 nan 8.270 nan 0.000 0.429 187 E N 0.473 120.639 120.200 -0.056 0.000 2.058 187 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 187 E C 2.158 178.733 176.600 -0.040 0.000 0.997 187 E CA 0.954 57.332 56.400 -0.036 0.000 0.801 187 E CB -0.059 29.627 29.700 -0.023 0.000 0.746 187 E HN 0.254 nan 8.360 nan 0.000 0.450 188 R N 0.259 120.718 120.500 -0.069 0.000 2.096 188 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 188 R C 2.421 178.742 176.300 0.036 0.000 1.127 188 R CA 0.991 57.063 56.100 -0.045 0.000 0.968 188 R CB -0.300 29.953 30.300 -0.078 0.000 0.861 188 R HN 0.224 nan 8.270 nan 0.000 0.440 189 I N 0.682 121.291 120.570 0.065 0.000 2.142 189 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 189 I C 2.663 178.803 176.117 0.038 0.000 1.078 189 I CA 1.351 62.726 61.300 0.125 0.000 1.343 189 I CB -0.247 37.821 38.000 0.113 0.000 1.046 189 I HN 0.131 nan 8.210 nan 0.000 0.405 190 Q N 1.333 121.140 119.800 0.011 0.000 2.170 190 Q HA -0.153 4.186 4.340 -0.000 0.000 0.203 190 Q C 2.017 178.005 176.000 -0.019 0.000 0.976 190 Q CA 2.048 57.850 55.803 -0.002 0.000 0.858 190 Q CB -0.293 28.442 28.738 -0.005 0.000 0.907 190 Q HN 0.494 nan 8.270 nan 0.000 0.433 191 A N 0.180 122.980 122.820 -0.033 0.000 2.067 191 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 191 A C 0.908 178.443 177.584 -0.082 0.000 1.158 191 A CA 0.349 52.354 52.037 -0.054 0.000 0.661 191 A CB -0.247 18.713 19.000 -0.068 0.000 0.801 191 A HN 0.126 nan 8.150 nan 0.000 0.452 192 R N -0.914 119.533 120.500 -0.087 0.000 2.738 192 R HA 0.201 4.541 4.340 -0.000 0.000 0.268 192 R C 1.687 177.947 176.300 -0.068 0.000 1.062 192 R CA 0.342 56.376 56.100 -0.110 0.000 1.158 192 R CB -0.278 29.952 30.300 -0.116 0.000 1.046 192 R HN 0.232 nan 8.270 nan 0.000 0.493 193 G N 1.183 109.944 108.800 -0.065 0.000 2.459 193 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 193 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 193 G C 0.617 175.498 174.900 -0.032 0.000 1.183 193 G CA 0.659 45.734 45.100 -0.041 0.000 0.776 193 G HN 0.460 nan 8.290 nan 0.000 0.552 194 N N 0.252 118.931 118.700 -0.034 0.000 2.564 194 N HA 0.342 5.082 4.740 -0.000 0.000 0.248 194 N C -2.019 173.478 175.510 -0.021 0.000 0.986 194 N CA -2.056 50.979 53.050 -0.024 0.000 0.921 194 N CB 2.186 40.660 38.487 -0.021 0.000 1.136 194 N HN -0.126 nan 8.380 nan 0.000 0.509 195 P HA -0.054 nan 4.420 nan 0.000 0.219 195 P C 1.020 178.333 177.300 0.021 0.000 1.150 195 P CA 0.699 63.804 63.100 0.007 0.000 0.814 195 P CB 0.624 32.330 31.700 0.011 0.000 0.787 196 E N 0.850 121.057 120.200 0.011 0.000 2.070 196 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 196 E C 2.214 178.821 176.600 0.011 0.000 1.004 196 E CA 2.406 58.814 56.400 0.013 0.000 0.805 196 E CB -0.940 28.762 29.700 0.003 0.000 0.744 196 E HN 0.272 nan 8.360 nan 0.000 0.451 197 E N -0.016 120.181 120.200 -0.004 0.000 2.158 197 E HA 0.134 4.484 4.350 -0.000 0.000 0.191 197 E C 2.066 178.646 176.600 -0.034 0.000 0.982 197 E CA 1.167 57.557 56.400 -0.018 0.000 0.823 197 E CB -0.893 28.790 29.700 -0.028 0.000 0.766 197 E HN 0.444 nan 8.360 nan 0.000 0.468 198 A N 0.802 123.599 122.820 -0.037 0.000 1.933 198 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 198 A C 2.315 179.900 177.584 0.002 0.000 1.175 198 A CA 1.814 53.795 52.037 -0.093 0.000 0.628 198 A CB -0.413 18.545 19.000 -0.069 0.000 0.814 198 A HN 0.430 nan 8.150 nan 0.000 0.444 199 R N -0.135 120.446 120.500 0.135 0.000 2.127 199 R HA -0.173 4.166 4.340 -0.000 0.000 0.238 199 R C 1.415 177.846 176.300 0.218 0.000 1.134 199 R CA 1.807 58.071 56.100 0.273 0.000 0.975 199 R CB -0.256 30.160 30.300 0.193 0.000 0.865 199 R HN 0.550 nan 8.270 nan 0.000 0.447 200 N N 0.707 119.454 118.700 0.079 0.000 2.300 200 N HA -0.111 4.629 4.740 -0.000 0.000 0.179 200 N C 0.953 176.469 175.510 0.010 0.000 1.016 200 N CA 1.138 54.208 53.050 0.033 0.000 0.876 200 N CB -0.268 38.219 38.487 0.000 0.000 0.979 200 N HN 0.246 nan 8.380 nan 0.000 0.432 201 D N 0.201 120.564 120.400 -0.062 0.000 2.144 201 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 201 D C 1.554 177.794 176.300 -0.099 0.000 0.984 201 D CA 0.691 54.608 54.000 -0.139 0.000 0.834 201 D CB -0.277 40.347 40.800 -0.293 0.000 0.955 201 D HN 0.179 nan 8.370 nan 0.000 0.465 202 F N 0.565 120.530 119.950 0.025 0.000 2.206 202 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 202 F C 2.351 178.241 175.800 0.151 0.000 1.090 202 F CA 0.372 58.382 58.000 0.017 0.000 1.323 202 F CB -0.554 38.442 39.000 -0.007 0.000 1.028 202 F HN -0.076 nan 8.300 nan 0.000 0.492 203 L N 0.020 121.455 121.223 0.354 0.000 2.156 203 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 203 L C 2.778 179.660 176.870 0.020 0.000 1.095 203 L CA 1.365 56.278 54.840 0.122 0.000 0.770 203 L CB -1.037 40.989 42.059 -0.055 0.000 0.914 203 L HN 0.128 nan 8.230 nan 0.000 0.439 204 K N 0.774 121.180 120.400 0.010 0.000 2.089 204 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 204 K C 2.414 178.988 176.600 -0.043 0.000 1.048 204 K CA 2.154 58.432 56.287 -0.015 0.000 0.926 204 K CB -1.667 30.826 32.500 -0.013 0.000 0.714 204 K HN 0.468 nan 8.250 nan 0.000 0.448 205 R N 0.952 121.366 120.500 -0.142 0.000 2.152 205 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 205 R C 1.421 177.592 176.300 -0.215 0.000 1.117 205 R CA 1.447 57.327 56.100 -0.367 0.000 0.981 205 R CB -0.537 29.097 30.300 -1.109 0.000 0.870 205 R HN 0.671 nan 8.270 nan 0.000 0.451 206 Q N 0.326 120.063 119.800 -0.105 0.000 2.462 206 Q HA 0.258 4.597 4.340 -0.000 0.000 0.247 206 Q C -0.172 175.823 176.000 -0.008 0.000 1.044 206 Q CA -0.190 55.594 55.803 -0.032 0.000 0.803 206 Q CB 1.623 30.366 28.738 0.007 0.000 1.190 206 Q HN 0.529 nan 8.270 nan 0.000 0.507 207 K N 0.062 120.476 120.400 0.024 0.000 2.360 207 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 207 K C 1.613 178.217 176.600 0.007 0.000 1.046 207 K CA 1.571 57.870 56.287 0.021 0.000 0.945 207 K CB 0.154 32.681 32.500 0.044 0.000 0.750 207 K HN 0.534 nan 8.250 nan 0.000 0.464 208 T N -2.750 111.808 114.554 0.007 0.000 3.118 208 T HA 0.102 4.452 4.350 -0.000 0.000 0.260 208 T C 1.441 176.118 174.700 -0.038 0.000 1.139 208 T CA 0.572 62.667 62.100 -0.007 0.000 1.085 208 T CB 0.128 68.998 68.868 0.004 0.000 0.934 208 T HN 0.346 nan 8.240 nan 0.000 0.518 209 G N 2.024 110.788 108.800 -0.060 0.000 2.157 209 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 209 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 209 G C 0.047 174.838 174.900 -0.183 0.000 0.979 209 G CA 0.109 45.146 45.100 -0.105 0.000 0.650 209 G HN 1.024 nan 8.290 nan 0.000 0.529 210 R N -1.357 119.037 120.500 -0.177 0.000 2.774 210 R HA 0.778 5.118 4.340 -0.000 0.000 0.272 210 R C -0.626 175.578 176.300 -0.159 0.000 1.000 210 R CA -1.137 54.804 56.100 -0.265 0.000 0.906 210 R CB 0.823 31.036 30.300 -0.145 0.000 1.227 210 R HN 0.033 nan 8.270 nan 0.000 0.468 211 F N 0.788 120.707 119.950 -0.052 0.000 2.378 211 F HA 0.537 5.064 4.527 -0.000 0.000 0.319 211 F C 1.129 176.905 175.800 -0.040 0.000 1.155 211 F CA -0.706 57.256 58.000 -0.064 0.000 1.157 211 F CB 0.531 39.476 39.000 -0.091 0.000 1.252 211 F HN 0.784 nan 8.300 nan 0.000 0.550 212 A N 0.455 123.383 122.820 0.180 0.000 2.366 212 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 212 A C 0.208 177.842 177.584 0.083 0.000 1.084 212 A CA -0.141 51.954 52.037 0.098 0.000 0.794 212 A CB -0.262 18.785 19.000 0.079 0.000 1.034 212 A HN 0.816 nan 8.150 nan 0.000 0.491 213 T N -1.498 113.086 114.554 0.051 0.000 2.922 213 T HA 0.547 4.897 4.350 -0.000 0.000 0.285 213 T C 1.159 175.870 174.700 0.019 0.000 1.005 213 T CA -0.090 62.030 62.100 0.033 0.000 1.061 213 T CB 1.456 70.336 68.868 0.021 0.000 1.007 213 T HN 1.217 nan 8.240 nan 0.000 0.502 214 A N 1.158 123.980 122.820 0.004 0.000 1.940 214 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 214 A C 2.081 179.658 177.584 -0.011 0.000 1.176 214 A CA 1.657 53.690 52.037 -0.007 0.000 0.631 214 A CB -0.994 17.991 19.000 -0.025 0.000 0.814 214 A HN 0.916 nan 8.150 nan 0.000 0.446 215 E N 0.182 120.374 120.200 -0.013 0.000 2.153 215 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 215 E C 1.882 178.479 176.600 -0.005 0.000 0.988 215 E CA 1.422 57.810 56.400 -0.019 0.000 0.811 215 E CB -0.217 29.475 29.700 -0.014 0.000 0.746 215 E HN 0.772 nan 8.360 nan 0.000 0.466 216 E N 0.064 120.270 120.200 0.009 0.000 2.047 216 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 216 E C 1.896 178.513 176.600 0.028 0.000 0.987 216 E CA 0.786 57.198 56.400 0.019 0.000 0.799 216 E CB -0.059 29.658 29.700 0.027 0.000 0.752 216 E HN 0.196 nan 8.360 nan 0.000 0.449 217 I N 1.370 121.961 120.570 0.034 0.000 2.208 217 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 217 I C 2.520 178.663 176.117 0.043 0.000 1.097 217 I CA 1.280 62.611 61.300 0.052 0.000 1.363 217 I CB -1.624 36.417 38.000 0.067 0.000 1.051 217 I HN 0.025 nan 8.210 nan 0.000 0.413 218 A N 0.627 123.450 122.820 0.006 0.000 1.940 218 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 218 A C 2.262 179.834 177.584 -0.020 0.000 1.176 218 A CA 1.562 53.568 52.037 -0.052 0.000 0.631 218 A CB -0.456 18.473 19.000 -0.119 0.000 0.814 218 A HN 0.284 nan 8.150 nan 0.000 0.446 219 M N -1.040 118.567 119.600 0.013 0.000 2.296 219 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 219 M C 2.052 178.403 176.300 0.085 0.000 1.064 219 M CA 0.944 56.272 55.300 0.046 0.000 1.109 219 M CB -1.327 31.293 32.600 0.034 0.000 1.396 219 M HN 0.483 nan 8.290 nan 0.000 0.430 220 L N 0.153 121.421 121.223 0.075 0.000 2.056 220 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 220 L C 2.328 179.271 176.870 0.122 0.000 1.078 220 L CA 1.778 56.685 54.840 0.112 0.000 0.749 220 L CB -0.803 41.307 42.059 0.085 0.000 0.901 220 L HN 0.267 nan 8.230 nan 0.000 0.433 221 C N -1.514 117.818 119.300 0.053 0.000 2.425 221 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 221 C C 2.719 177.811 174.990 0.170 0.000 1.280 221 C CA 0.782 59.797 59.018 -0.005 0.000 1.744 221 C CB -1.086 26.565 27.740 -0.147 0.000 1.989 221 C HN 0.498 nan 8.230 nan 0.000 0.491 222 V N 0.162 120.225 119.914 0.250 0.000 2.255 222 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 222 V C 2.194 178.368 176.094 0.134 0.000 1.051 222 V CA 2.546 65.000 62.300 0.257 0.000 1.018 222 V CB -1.025 30.924 31.823 0.210 0.000 0.641 222 V HN 0.589 nan 8.190 nan 0.000 0.445 223 Y N 0.512 120.833 120.300 0.036 0.000 2.114 223 Y HA -0.259 4.291 4.550 -0.001 0.000 0.282 223 Y C 2.181 178.074 175.900 -0.012 0.000 1.165 223 Y CA 1.865 59.971 58.100 0.011 0.000 1.148 223 Y CB -0.348 38.118 38.460 0.011 0.000 0.972 223 Y HN 0.157 nan 8.280 nan 0.000 0.504 224 L N -0.542 120.585 121.223 -0.160 0.000 2.156 224 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 224 L C 2.678 179.394 176.870 -0.258 0.000 1.095 224 L CA 0.847 55.527 54.840 -0.266 0.000 0.770 224 L CB -0.778 41.212 42.059 -0.115 0.000 0.914 224 L HN 0.327 nan 8.230 nan 0.000 0.439 225 A N -0.269 122.420 122.820 -0.219 0.000 2.067 225 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 225 A C 1.492 178.936 177.584 -0.233 0.000 1.158 225 A CA 0.946 52.818 52.037 -0.274 0.000 0.661 225 A CB -0.415 18.326 19.000 -0.430 0.000 0.801 225 A HN 0.459 nan 8.150 nan 0.000 0.452 226 S N -0.550 115.026 115.700 -0.207 0.000 2.632 226 S HA 0.260 4.730 4.470 -0.000 0.000 0.271 226 S C 0.167 174.667 174.600 -0.165 0.000 1.260 226 S CA -0.223 57.883 58.200 -0.156 0.000 1.010 226 S CB 0.898 64.041 63.200 -0.095 0.000 0.965 226 S HN 0.262 nan 8.310 nan 0.000 0.534 227 D N 1.114 121.449 120.400 -0.107 0.000 2.309 227 D HA -0.072 4.568 4.640 -0.000 0.000 0.212 227 D C 1.559 177.812 176.300 -0.078 0.000 0.968 227 D CA 0.971 54.921 54.000 -0.084 0.000 0.882 227 D CB -0.252 40.518 40.800 -0.050 0.000 0.918 227 D HN 0.776 nan 8.370 nan 0.000 0.503 228 E N 0.271 120.422 120.200 -0.081 0.000 2.147 228 E HA -0.157 4.193 4.350 -0.000 0.000 0.199 228 E C 1.527 178.072 176.600 -0.092 0.000 1.005 228 E CA 1.421 57.800 56.400 -0.034 0.000 0.810 228 E CB -0.031 29.697 29.700 0.047 0.000 0.736 228 E HN 0.214 nan 8.360 nan 0.000 0.460 229 S N -0.647 114.869 115.700 -0.306 0.000 2.583 229 S HA 0.432 4.902 4.470 -0.000 0.000 0.239 229 S C 1.565 176.078 174.600 -0.144 0.000 0.966 229 S CA 0.073 58.055 58.200 -0.364 0.000 0.973 229 S CB 0.831 63.488 63.200 -0.906 0.000 0.794 229 S HN 0.260 nan 8.310 nan 0.000 0.463 230 A N 1.125 123.909 122.820 -0.061 0.000 1.948 230 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 230 A C 1.655 179.281 177.584 0.069 0.000 1.177 230 A CA 1.367 53.402 52.037 -0.004 0.000 0.636 230 A CB -1.018 17.997 19.000 0.025 0.000 0.815 230 A HN 0.690 nan 8.150 nan 0.000 0.449 231 Y N -0.296 119.979 120.300 -0.040 0.000 2.502 231 Y HA 0.243 4.794 4.550 0.001 0.000 0.295 231 Y C 0.144 176.040 175.900 -0.007 0.000 1.193 231 Y CA -0.236 57.855 58.100 -0.015 0.000 1.295 231 Y CB 0.195 38.656 38.460 0.002 0.000 1.059 231 Y HN 0.026 nan 8.280 nan 0.000 0.514 232 V N 0.701 120.627 119.914 0.021 0.000 2.333 232 V HA 0.405 4.525 4.120 -0.000 0.000 0.274 232 V C 0.076 176.138 176.094 -0.053 0.000 1.028 232 V CA -0.298 61.998 62.300 -0.007 0.000 0.851 232 V CB 1.139 32.977 31.823 0.025 0.000 1.000 232 V HN 0.131 nan 8.190 nan 0.000 0.456 233 T N 2.843 117.357 114.554 -0.066 0.000 2.932 233 T HA 0.595 4.945 4.350 -0.000 0.000 0.318 233 T C 0.461 175.137 174.700 -0.041 0.000 1.265 233 T CA 0.653 62.719 62.100 -0.056 0.000 1.036 233 T CB 1.455 70.280 68.868 -0.072 0.000 1.209 233 T HN 1.574 nan 8.240 nan 0.000 0.484 234 G N 2.917 111.705 108.800 -0.020 0.000 2.137 234 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.237 234 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.237 234 G C -0.308 174.590 174.900 -0.004 0.000 1.002 234 G CA 0.245 45.338 45.100 -0.011 0.000 0.702 234 G HN 0.892 nan 8.290 nan 0.000 0.515 235 N N 1.111 119.813 118.700 0.003 0.000 2.361 235 N HA 0.609 5.349 4.740 -0.000 0.000 0.302 235 N C -2.908 172.613 175.510 0.018 0.000 1.074 235 N CA -1.843 51.215 53.050 0.012 0.000 0.850 235 N CB 2.516 41.016 38.487 0.022 0.000 1.228 235 N HN 0.016 nan 8.380 nan 0.000 0.491 236 P HA 0.120 nan 4.420 nan 0.000 0.288 236 P C -0.822 176.494 177.300 0.027 0.000 1.363 236 P CA -0.264 62.848 63.100 0.019 0.000 0.837 236 P CB 0.765 32.468 31.700 0.005 0.000 0.981 237 V N 5.796 125.735 119.914 0.041 0.000 2.408 237 V HA 0.165 4.285 4.120 -0.000 0.000 0.267 237 V C 0.865 176.989 176.094 0.050 0.000 1.047 237 V CA -0.496 61.835 62.300 0.052 0.000 0.937 237 V CB 0.584 32.451 31.823 0.074 0.000 0.999 237 V HN 0.393 nan 8.190 nan 0.000 0.472 238 I N 5.938 126.534 120.570 0.043 0.000 2.428 238 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 238 I C 0.059 176.212 176.117 0.059 0.000 1.019 238 I CA -0.158 61.170 61.300 0.047 0.000 1.351 238 I CB 1.252 39.273 38.000 0.034 0.000 1.412 238 I HN 0.598 nan 8.210 nan 0.000 0.513 239 I N 6.254 126.871 120.570 0.078 0.000 2.796 239 I HA 0.223 4.393 4.170 -0.000 0.000 0.277 239 I C -0.560 175.628 176.117 0.118 0.000 1.331 239 I CA -0.053 61.297 61.300 0.084 0.000 0.983 239 I CB 0.232 38.276 38.000 0.074 0.000 1.410 239 I HN 0.623 nan 8.210 nan 0.000 0.561 240 D N 3.364 123.846 120.400 0.137 0.000 2.539 240 D HA 0.218 4.857 4.640 -0.000 0.000 0.232 240 D C 1.149 177.580 176.300 0.218 0.000 1.256 240 D CA 0.405 54.535 54.000 0.217 0.000 0.810 240 D CB 0.591 41.551 40.800 0.266 0.000 1.090 240 D HN 0.572 nan 8.370 nan 0.000 0.519 241 G N 0.259 109.146 108.800 0.144 0.000 2.179 241 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.257 241 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.257 241 G C 1.232 176.213 174.900 0.134 0.000 1.010 241 G CA 0.681 45.852 45.100 0.120 0.000 0.736 241 G HN 1.453 nan 8.290 nan 0.000 0.513 242 G N -2.288 106.602 108.800 0.150 0.000 2.175 242 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 242 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 242 G C 1.171 176.209 174.900 0.229 0.000 0.982 242 G CA 1.011 46.198 45.100 0.146 0.000 0.641 242 G HN 1.420 nan 8.290 nan 0.000 0.527 243 W N 2.421 123.752 121.300 0.051 0.000 2.333 243 W HA -0.073 4.587 4.660 -0.000 0.000 0.316 243 W C 2.446 178.994 176.519 0.048 0.000 1.215 243 W CA 2.892 60.271 57.345 0.057 0.000 1.278 243 W CB -0.871 28.632 29.460 0.072 0.000 1.154 243 W HN 0.730 nan 8.180 nan 0.000 0.486 244 S N 0.182 115.915 115.700 0.055 0.000 2.603 244 S HA -0.075 4.395 4.470 -0.000 0.000 0.220 244 S C 1.669 176.258 174.600 -0.018 0.000 0.967 244 S CA 0.805 58.938 58.200 -0.110 0.000 0.920 244 S CB -0.577 62.535 63.200 -0.146 0.000 0.773 244 S HN 0.193 nan 8.310 nan 0.000 0.529 245 L N 2.224 123.476 121.223 0.049 0.000 2.027 245 L HA 0.351 4.691 4.340 -0.000 0.000 0.206 245 L C 1.140 178.032 176.870 0.035 0.000 1.074 245 L CA 2.025 56.891 54.840 0.044 0.000 0.745 245 L CB -1.394 40.704 42.059 0.065 0.000 0.898 245 L HN 0.676 nan 8.230 nan 0.000 0.433 246 G N 0.000 108.832 108.800 0.053 0.000 5.446 246 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 246 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 246 G CA 0.000 45.130 45.100 0.050 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925