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 3exg_1_V DATA FIRST_RESID 1 DATA SEQUENCE LQVTVRDAIN QGMDEELERD EKVFLLGEEV AQYDGAYKVS RGLWKKYGDK DATA SEQUENCE RIIDTPISEM GFAGIAVGAA MAGLRPICEF MTFNFSMQAI DQVINSAAKT DATA SEQUENCE YYMSGGLQPV PIVFRGPNGA SAGVAAQHSQ CFAAWYGHCP GLKVVSPWNS DATA SEQUENCE EDAKGLIKSA IRDNNPVVVL ENELMYGVPF EFPPEAQSKD FLIPIGKAKI DATA SEQUENCE ERQGTHITVV SHSRPVGHCL EAAAVLSKEG VECEVINMRT IRPMDMETIE DATA SEQUENCE ASVMKTNHLV TVEGGWPQFG VGAEICARIM EGPAFNFLDA PAVRVTGADV DATA SEQUENCE PMPYAKILED NSIPQVKDII FAIKKTLNI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.911 176.870 0.068 0.000 1.165 1 L CA 0.000 54.871 54.840 0.051 0.000 0.813 1 L CB 0.000 42.104 42.059 0.075 0.000 0.961 2 Q N 1.977 121.799 119.800 0.035 0.000 2.290 2 Q HA 0.661 5.001 4.340 -0.000 0.000 0.269 2 Q C -0.949 175.024 176.000 -0.046 0.000 1.016 2 Q CA -0.471 55.346 55.803 0.022 0.000 0.754 2 Q CB 3.018 31.753 28.738 -0.005 0.000 1.247 2 Q HN 0.483 nan 8.270 nan 0.000 0.451 3 V N -0.128 119.724 119.914 -0.103 0.000 2.715 3 V HA 0.798 4.918 4.120 -0.000 0.000 0.310 3 V C -0.012 176.017 176.094 -0.108 0.000 1.054 3 V CA -0.591 61.578 62.300 -0.218 0.000 0.928 3 V CB 1.667 33.168 31.823 -0.537 0.000 1.007 3 V HN 0.793 nan 8.190 nan 0.000 0.437 4 T N 0.999 115.505 114.554 -0.080 0.000 2.913 4 T HA 0.423 4.773 4.350 -0.000 0.000 0.287 4 T C 1.132 175.833 174.700 0.003 0.000 1.008 4 T CA 0.076 62.179 62.100 0.006 0.000 1.067 4 T CB 1.473 70.346 68.868 0.007 0.000 0.996 4 T HN 0.734 nan 8.240 nan 0.000 0.513 5 V N 2.321 122.288 119.914 0.087 0.000 2.317 5 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 5 V C 2.958 179.087 176.094 0.058 0.000 1.065 5 V CA 2.496 64.837 62.300 0.069 0.000 1.049 5 V CB -1.102 30.794 31.823 0.121 0.000 0.651 5 V HN 1.018 nan 8.190 nan 0.000 0.450 6 R N 0.518 121.060 120.500 0.068 0.000 2.154 6 R HA -0.270 4.070 4.340 -0.000 0.000 0.236 6 R C 2.065 178.317 176.300 -0.080 0.000 1.121 6 R CA 2.758 58.817 56.100 -0.068 0.000 0.915 6 R CB -0.694 29.555 30.300 -0.085 0.000 0.856 6 R HN 0.616 nan 8.270 nan 0.000 0.431 7 D N 0.193 120.542 120.400 -0.084 0.000 2.144 7 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 7 D C 1.867 178.085 176.300 -0.137 0.000 0.984 7 D CA 1.355 55.292 54.000 -0.106 0.000 0.834 7 D CB -0.522 40.203 40.800 -0.125 0.000 0.955 7 D HN 0.493 nan 8.370 nan 0.000 0.465 8 A N 1.198 123.900 122.820 -0.196 0.000 1.927 8 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 8 A C 2.393 179.968 177.584 -0.016 0.000 1.185 8 A CA 1.231 53.153 52.037 -0.192 0.000 0.639 8 A CB -0.840 18.058 19.000 -0.171 0.000 0.820 8 A HN 0.215 nan 8.150 nan 0.000 0.451 9 I N -0.355 120.215 120.570 -0.001 0.000 2.163 9 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 9 I C 2.537 178.663 176.117 0.015 0.000 1.081 9 I CA 1.487 62.804 61.300 0.030 0.000 1.353 9 I CB -0.540 37.478 38.000 0.031 0.000 1.054 9 I HN 0.483 nan 8.210 nan 0.000 0.407 10 N N 0.918 119.610 118.700 -0.014 0.000 2.132 10 N HA -0.264 4.475 4.740 -0.000 0.000 0.191 10 N C 1.820 177.341 175.510 0.018 0.000 1.015 10 N CA 1.813 54.860 53.050 -0.005 0.000 0.864 10 N CB 0.015 38.487 38.487 -0.024 0.000 1.006 10 N HN 0.502 nan 8.380 nan 0.000 0.430 11 Q N -0.162 119.645 119.800 0.013 0.000 1.941 11 Q HA -0.059 4.280 4.340 -0.000 0.000 0.201 11 Q C 2.265 178.307 176.000 0.070 0.000 0.982 11 Q CA 1.519 57.348 55.803 0.043 0.000 0.839 11 Q CB -0.686 28.080 28.738 0.047 0.000 0.904 11 Q HN 0.440 nan 8.270 nan 0.000 0.427 12 G N 1.296 110.150 108.800 0.089 0.000 2.679 12 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.222 12 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.222 12 G C 1.420 176.349 174.900 0.049 0.000 1.164 12 G CA 1.615 46.767 45.100 0.088 0.000 0.769 12 G HN 0.208 nan 8.290 nan 0.000 0.610 13 M N -0.023 119.596 119.600 0.030 0.000 2.080 13 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 13 M C 2.318 178.619 176.300 0.002 0.000 1.068 13 M CA 1.898 57.197 55.300 -0.001 0.000 1.109 13 M CB -0.489 32.107 32.600 -0.006 0.000 1.342 13 M HN 0.235 nan 8.290 nan 0.000 0.405 14 D N 0.495 120.928 120.400 0.055 0.000 2.104 14 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 14 D C 1.664 178.031 176.300 0.112 0.000 0.994 14 D CA 1.578 55.655 54.000 0.128 0.000 0.830 14 D CB -0.046 40.843 40.800 0.148 0.000 0.959 14 D HN 0.428 nan 8.370 nan 0.000 0.452 15 E N -0.275 119.974 120.200 0.081 0.000 2.150 15 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 15 E C 2.005 178.632 176.600 0.045 0.000 0.985 15 E CA 0.737 57.181 56.400 0.074 0.000 0.814 15 E CB 0.025 29.771 29.700 0.077 0.000 0.752 15 E HN 0.323 nan 8.360 nan 0.000 0.466 16 E N 0.808 121.018 120.200 0.017 0.000 2.112 16 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 16 E C 2.230 178.801 176.600 -0.049 0.000 0.979 16 E CA 0.397 56.789 56.400 -0.014 0.000 0.814 16 E CB -0.123 29.560 29.700 -0.029 0.000 0.762 16 E HN 0.288 nan 8.360 nan 0.000 0.460 17 L N 0.748 121.911 121.223 -0.100 0.000 2.017 17 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 17 L C 2.571 179.339 176.870 -0.171 0.000 1.073 17 L CA 1.336 56.019 54.840 -0.262 0.000 0.745 17 L CB -0.268 41.454 42.059 -0.561 0.000 0.894 17 L HN 0.168 nan 8.230 nan 0.000 0.432 18 E N 0.150 120.372 120.200 0.037 0.000 2.049 18 E HA -0.326 4.024 4.350 -0.000 0.000 0.198 18 E C 2.277 178.916 176.600 0.065 0.000 1.007 18 E CA 1.768 58.257 56.400 0.150 0.000 0.809 18 E CB -0.045 29.747 29.700 0.153 0.000 0.749 18 E HN 0.251 nan 8.360 nan 0.000 0.450 19 R N 0.101 120.622 120.500 0.035 0.000 2.152 19 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 19 R C -0.227 176.080 176.300 0.011 0.000 1.117 19 R CA 1.523 57.637 56.100 0.023 0.000 0.981 19 R CB 0.244 30.555 30.300 0.018 0.000 0.870 19 R HN 0.000 nan 8.270 nan 0.000 0.451 20 D N 0.031 120.429 120.400 -0.003 0.000 2.602 20 D HA -0.020 4.620 4.640 -0.000 0.000 0.245 20 D C 0.196 176.492 176.300 -0.007 0.000 1.325 20 D CA -0.380 53.618 54.000 -0.004 0.000 0.952 20 D CB 1.523 42.317 40.800 -0.010 0.000 1.317 20 D HN 0.231 nan 8.370 nan 0.000 0.577 21 E N 3.577 123.780 120.200 0.005 0.000 2.347 21 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 21 E C 0.647 177.258 176.600 0.018 0.000 1.008 21 E CA 0.503 56.907 56.400 0.006 0.000 0.852 21 E CB 0.098 29.805 29.700 0.013 0.000 0.783 21 E HN 0.248 nan 8.360 nan 0.000 0.505 22 K N 0.857 121.272 120.400 0.025 0.000 2.360 22 K HA 0.023 4.343 4.320 -0.000 0.000 0.201 22 K C 0.629 177.298 176.600 0.115 0.000 1.046 22 K CA 0.314 56.633 56.287 0.054 0.000 0.940 22 K CB -0.308 32.213 32.500 0.035 0.000 0.748 22 K HN 0.085 nan 8.250 nan 0.000 0.465 23 V N 2.340 122.295 119.914 0.068 0.000 2.539 23 V HA 0.351 4.471 4.120 -0.000 0.000 0.292 23 V C -0.217 175.955 176.094 0.130 0.000 1.045 23 V CA -0.674 61.653 62.300 0.044 0.000 0.945 23 V CB 0.703 32.493 31.823 -0.055 0.000 0.993 23 V HN 0.188 nan 8.190 nan 0.000 0.464 24 F N 3.705 123.587 119.950 -0.115 0.000 2.711 24 F HA 0.820 5.347 4.527 -0.000 0.000 0.313 24 F C -1.589 174.147 175.800 -0.107 0.000 1.141 24 F CA -1.642 56.290 58.000 -0.114 0.000 0.941 24 F CB 1.680 40.632 39.000 -0.080 0.000 1.349 24 F HN 0.358 nan 8.300 nan 0.000 0.464 25 L N 3.996 125.211 121.223 -0.014 0.000 2.325 25 L HA 0.789 5.129 4.340 -0.000 0.000 0.281 25 L C -1.361 175.494 176.870 -0.025 0.000 1.004 25 L CA -0.670 54.096 54.840 -0.123 0.000 0.823 25 L CB 1.571 43.592 42.059 -0.064 0.000 1.236 25 L HN 0.880 nan 8.230 nan 0.000 0.415 26 L N 2.957 124.098 121.223 -0.136 0.000 2.388 26 L HA 1.158 5.498 4.340 -0.000 0.000 0.264 26 L C -0.404 176.301 176.870 -0.275 0.000 0.998 26 L CA -0.210 54.559 54.840 -0.120 0.000 0.817 26 L CB 2.037 44.093 42.059 -0.005 0.000 1.338 26 L HN 0.753 nan 8.230 nan 0.000 0.414 27 G N 1.551 110.107 108.800 -0.407 0.000 2.317 27 G HA2 0.216 4.175 3.960 -0.000 0.000 0.293 27 G HA3 0.216 4.175 3.960 -0.000 0.000 0.293 27 G C -1.916 172.697 174.900 -0.478 0.000 1.287 27 G CA -0.861 43.892 45.100 -0.578 0.000 0.850 27 G HN 0.743 nan 8.290 nan 0.000 0.515 28 E N 0.724 120.710 120.200 -0.356 0.000 2.259 28 E HA 0.451 4.801 4.350 -0.000 0.000 0.281 28 E C -0.138 176.341 176.600 -0.201 0.000 1.027 28 E CA -0.039 56.208 56.400 -0.254 0.000 0.838 28 E CB 0.986 30.572 29.700 -0.190 0.000 1.066 28 E HN 0.603 nan 8.360 nan 0.000 0.401 29 E N 0.241 120.317 120.200 -0.206 0.000 2.883 29 E HA -0.269 4.081 4.350 -0.000 0.000 0.271 29 E C 0.990 177.545 176.600 -0.074 0.000 1.049 29 E CA 0.511 56.808 56.400 -0.172 0.000 0.817 29 E CB -1.725 27.771 29.700 -0.341 0.000 1.407 29 E HN 0.484 nan 8.360 nan 0.000 0.434 30 V N -3.807 116.055 119.914 -0.087 0.000 2.809 30 V HA 0.065 4.185 4.120 -0.000 0.000 0.256 30 V C 1.728 177.828 176.094 0.010 0.000 1.080 30 V CA 1.610 63.889 62.300 -0.036 0.000 1.102 30 V CB -0.202 31.589 31.823 -0.053 0.000 0.705 30 V HN 0.417 nan 8.190 nan 0.000 0.475 31 A N 0.212 123.009 122.820 -0.039 0.000 2.686 31 A HA 0.199 4.519 4.320 -0.000 0.000 0.221 31 A C 2.056 179.578 177.584 -0.103 0.000 2.249 31 A CA 0.787 52.791 52.037 -0.054 0.000 1.005 31 A CB -0.442 18.389 19.000 -0.282 0.000 1.391 31 A HN 0.366 nan 8.150 nan 0.000 0.536 32 Q N -1.698 117.847 119.800 -0.424 0.000 2.172 32 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 32 Q C 1.589 177.525 176.000 -0.106 0.000 0.964 32 Q CA 1.419 56.991 55.803 -0.384 0.000 0.855 32 Q CB -0.188 28.199 28.738 -0.586 0.000 0.918 32 Q HN 0.719 nan 8.270 nan 0.000 0.444 33 Y N 0.560 120.761 120.300 -0.165 0.000 2.616 33 Y HA -0.165 4.385 4.550 -0.000 0.000 0.296 33 Y C 0.058 175.921 175.900 -0.062 0.000 1.154 33 Y CA 1.068 59.105 58.100 -0.104 0.000 1.325 33 Y CB 0.342 38.733 38.460 -0.115 0.000 1.007 33 Y HN 0.192 nan 8.280 nan 0.000 0.542 34 D N -1.140 119.324 120.400 0.107 0.000 2.911 34 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 34 D C 0.133 176.481 176.300 0.080 0.000 1.041 34 D CA 1.460 55.513 54.000 0.087 0.000 1.013 34 D CB -1.223 39.607 40.800 0.050 0.000 1.093 34 D HN 0.650 nan 8.370 nan 0.000 0.431 35 G N -1.678 107.175 108.800 0.088 0.000 2.885 35 G HA2 0.375 4.334 3.960 -0.000 0.000 0.685 35 G HA3 0.375 4.334 3.960 -0.000 0.000 0.685 35 G C 0.669 175.579 174.900 0.017 0.000 1.216 35 G CA 0.122 45.248 45.100 0.043 0.000 0.790 35 G HN 0.789 nan 8.290 nan 0.000 0.631 36 A N 0.968 123.731 122.820 -0.096 0.000 2.070 36 A HA 0.235 4.555 4.320 -0.000 0.000 0.220 36 A C 1.246 178.475 177.584 -0.590 0.000 1.159 36 A CA 2.316 54.140 52.037 -0.354 0.000 0.656 36 A CB -0.214 18.523 19.000 -0.438 0.000 0.800 36 A HN 1.344 nan 8.150 nan 0.000 0.453 37 Y N -2.116 118.227 120.300 0.071 0.000 2.768 37 Y HA 0.267 4.817 4.550 -0.000 0.000 0.249 37 Y C 0.444 176.313 175.900 -0.051 0.000 1.146 37 Y CA -0.835 57.301 58.100 0.060 0.000 1.171 37 Y CB 0.776 39.323 38.460 0.144 0.000 1.249 37 Y HN 0.121 nan 8.280 nan 0.000 0.567 38 K N -1.142 119.290 120.400 0.054 0.000 3.281 38 K HA -0.181 4.139 4.320 -0.000 0.000 0.295 38 K C 0.912 177.487 176.600 -0.041 0.000 1.233 38 K CA 0.848 57.146 56.287 0.018 0.000 0.866 38 K CB -2.125 30.391 32.500 0.025 0.000 1.265 38 K HN 0.346 nan 8.250 nan 0.000 0.482 39 V N 0.424 120.287 119.914 -0.086 0.000 2.548 39 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 39 V C 1.904 177.966 176.094 -0.054 0.000 1.055 39 V CA 2.219 64.428 62.300 -0.151 0.000 1.065 39 V CB -0.167 31.514 31.823 -0.236 0.000 0.681 39 V HN 0.533 nan 8.190 nan 0.000 0.462 40 S N -0.054 115.642 115.700 -0.007 0.000 2.660 40 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 40 S C 0.871 175.504 174.600 0.055 0.000 0.948 40 S CA -0.449 57.768 58.200 0.028 0.000 0.948 40 S CB -0.575 62.649 63.200 0.040 0.000 0.779 40 S HN 0.572 nan 8.310 nan 0.000 0.487 41 R N 1.270 121.790 120.500 0.034 0.000 2.486 41 R HA 0.192 4.532 4.340 -0.000 0.000 0.304 41 R C 1.404 177.738 176.300 0.056 0.000 0.913 41 R CA 1.505 57.631 56.100 0.042 0.000 1.124 41 R CB -0.713 29.596 30.300 0.015 0.000 0.891 41 R HN 0.568 nan 8.270 nan 0.000 0.410 42 G N 3.376 112.224 108.800 0.080 0.000 2.358 42 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.224 42 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.224 42 G C 0.529 175.479 174.900 0.084 0.000 1.073 42 G CA 0.144 45.281 45.100 0.061 0.000 0.635 42 G HN 0.491 nan 8.290 nan 0.000 0.509 43 L N -0.220 121.089 121.223 0.143 0.000 2.081 43 L HA 0.085 4.425 4.340 -0.000 0.000 0.212 43 L C 2.324 179.351 176.870 0.262 0.000 1.080 43 L CA 2.508 57.489 54.840 0.236 0.000 0.754 43 L CB -1.010 41.187 42.059 0.229 0.000 0.893 43 L HN 0.628 nan 8.230 nan 0.000 0.433 44 W N 0.906 122.258 121.300 0.086 0.000 2.378 44 W HA -0.196 4.464 4.660 -0.000 0.000 0.313 44 W C 2.732 179.277 176.519 0.044 0.000 1.197 44 W CA 1.633 59.021 57.345 0.071 0.000 1.304 44 W CB -0.311 29.173 29.460 0.041 0.000 1.148 44 W HN -0.006 nan 8.180 nan 0.000 0.494 45 K N 0.555 120.821 120.400 -0.223 0.000 2.218 45 K HA -0.279 4.041 4.320 -0.000 0.000 0.205 45 K C 2.215 178.581 176.600 -0.390 0.000 1.046 45 K CA 2.071 58.073 56.287 -0.475 0.000 0.933 45 K CB -0.279 32.117 32.500 -0.173 0.000 0.728 45 K HN 0.188 nan 8.250 nan 0.000 0.454 46 K N -1.065 119.172 120.400 -0.271 0.000 2.067 46 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 46 K C 1.099 177.417 176.600 -0.469 0.000 1.048 46 K CA 1.168 57.213 56.287 -0.403 0.000 0.954 46 K CB 0.117 32.305 32.500 -0.520 0.000 0.737 46 K HN 0.159 nan 8.250 nan 0.000 0.444 47 Y N -0.289 119.926 120.300 -0.141 0.000 2.430 47 Y HA 0.307 4.857 4.550 -0.000 0.000 0.248 47 Y C 0.864 176.690 175.900 -0.123 0.000 1.108 47 Y CA 0.068 58.109 58.100 -0.098 0.000 1.264 47 Y CB 1.159 39.605 38.460 -0.024 0.000 1.172 47 Y HN 0.304 nan 8.280 nan 0.000 0.520 48 G N 0.868 109.602 108.800 -0.110 0.000 2.782 48 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.228 48 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.228 48 G C 0.057 175.073 174.900 0.193 0.000 1.372 48 G CA -0.111 44.878 45.100 -0.185 0.000 0.862 48 G HN 0.209 nan 8.290 nan 0.000 0.547 49 D N 0.012 120.602 120.400 0.317 0.000 2.221 49 D HA -0.120 4.519 4.640 -0.000 0.000 0.204 49 D C 2.083 178.476 176.300 0.155 0.000 0.982 49 D CA 1.432 55.623 54.000 0.318 0.000 0.857 49 D CB -0.012 40.937 40.800 0.248 0.000 0.934 49 D HN 0.555 nan 8.370 nan 0.000 0.475 50 K N 0.729 121.186 120.400 0.094 0.000 2.217 50 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 50 K C 1.535 178.130 176.600 -0.008 0.000 1.051 50 K CA 0.673 56.968 56.287 0.014 0.000 0.952 50 K CB 0.337 32.834 32.500 -0.006 0.000 0.736 50 K HN 0.023 nan 8.250 nan 0.000 0.453 51 R N -0.108 120.437 120.500 0.075 0.000 2.279 51 R HA 0.212 4.552 4.340 -0.000 0.000 0.195 51 R C 0.359 176.768 176.300 0.182 0.000 0.905 51 R CA 0.020 56.186 56.100 0.109 0.000 1.044 51 R CB 0.764 31.093 30.300 0.048 0.000 1.056 51 R HN 0.064 nan 8.270 nan 0.000 0.535 52 I N 2.997 123.696 120.570 0.214 0.000 2.428 52 I HA 0.372 4.542 4.170 -0.000 0.000 0.279 52 I C -0.266 175.950 176.117 0.166 0.000 1.040 52 I CA -0.891 60.539 61.300 0.218 0.000 1.171 52 I CB 0.876 39.056 38.000 0.299 0.000 1.312 52 I HN -0.101 nan 8.210 nan 0.000 0.470 53 I N 4.712 125.340 120.570 0.097 0.000 2.306 53 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 53 I C 0.304 176.380 176.117 -0.068 0.000 1.036 53 I CA -0.493 60.822 61.300 0.025 0.000 1.221 53 I CB 0.752 38.787 38.000 0.058 0.000 1.385 53 I HN 0.329 nan 8.210 nan 0.000 0.472 54 D N 4.825 125.157 120.400 -0.114 0.000 2.455 54 D HA 0.117 4.756 4.640 -0.000 0.000 0.241 54 D C 0.417 176.616 176.300 -0.168 0.000 1.138 54 D CA 0.583 54.485 54.000 -0.163 0.000 0.877 54 D CB 1.212 41.906 40.800 -0.176 0.000 1.187 54 D HN 0.570 nan 8.370 nan 0.000 0.451 55 T N -0.774 113.637 114.554 -0.238 0.000 2.924 55 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 55 T C -2.679 171.931 174.700 -0.149 0.000 1.045 55 T CA -1.810 60.155 62.100 -0.225 0.000 1.015 55 T CB 2.001 70.570 68.868 -0.498 0.000 1.103 55 T HN -0.020 nan 8.240 nan 0.000 0.496 56 P HA 0.382 nan 4.420 nan 0.000 0.274 56 P C -0.226 177.111 177.300 0.060 0.000 1.260 56 P CA -0.723 62.375 63.100 -0.004 0.000 0.793 56 P CB 0.205 31.922 31.700 0.029 0.000 1.048 57 I N 0.320 120.911 120.570 0.035 0.000 2.382 57 I HA 0.045 4.215 4.170 -0.000 0.000 0.297 57 I C 0.178 176.347 176.117 0.086 0.000 1.172 57 I CA 0.902 62.234 61.300 0.053 0.000 1.825 57 I CB -1.009 36.959 38.000 -0.053 0.000 1.509 57 I HN 0.075 nan 8.210 nan 0.000 0.842 58 S N 2.735 118.557 115.700 0.203 0.000 2.407 58 S HA 0.179 4.649 4.470 -0.000 0.000 0.166 58 S C 0.893 175.450 174.600 -0.071 0.000 1.445 58 S CA -0.557 57.699 58.200 0.094 0.000 1.260 58 S CB 0.416 63.691 63.200 0.126 0.000 1.401 58 S HN 0.457 nan 8.310 nan 0.000 0.379 59 E N 1.610 121.640 120.200 -0.283 0.000 2.086 59 E HA -0.253 4.097 4.350 -0.000 0.000 0.205 59 E C 1.845 178.107 176.600 -0.564 0.000 1.027 59 E CA 1.778 57.721 56.400 -0.762 0.000 0.830 59 E CB -0.195 29.267 29.700 -0.396 0.000 0.751 59 E HN 0.650 nan 8.360 nan 0.000 0.456 60 M N -0.287 119.158 119.600 -0.259 0.000 2.159 60 M HA -0.043 4.436 4.480 -0.000 0.000 0.263 60 M C 1.957 178.192 176.300 -0.108 0.000 1.063 60 M CA 2.149 57.363 55.300 -0.144 0.000 1.110 60 M CB -0.357 32.199 32.600 -0.074 0.000 1.374 60 M HN 0.137 nan 8.290 nan 0.000 0.411 61 G N -0.047 108.693 108.800 -0.099 0.000 2.404 61 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.214 61 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.214 61 G C 1.169 176.115 174.900 0.076 0.000 1.189 61 G CA 0.833 45.935 45.100 0.004 0.000 0.789 61 G HN 0.673 nan 8.290 nan 0.000 0.533 62 F N 1.627 121.635 119.950 0.097 0.000 2.407 62 F HA 0.414 4.941 4.527 -0.000 0.000 0.299 62 F C 2.426 178.313 175.800 0.145 0.000 1.097 62 F CA 0.315 58.377 58.000 0.104 0.000 1.422 62 F CB -0.668 38.380 39.000 0.080 0.000 1.067 62 F HN 0.201 nan 8.300 nan 0.000 0.539 63 A N 1.259 124.077 122.820 -0.003 0.000 1.968 63 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 63 A C 2.463 180.190 177.584 0.237 0.000 1.169 63 A CA 1.224 53.404 52.037 0.237 0.000 0.638 63 A CB -1.615 17.531 19.000 0.244 0.000 0.812 63 A HN 0.508 nan 8.150 nan 0.000 0.446 64 G N -0.053 108.831 108.800 0.140 0.000 2.394 64 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 64 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 64 G C 1.514 176.503 174.900 0.148 0.000 1.165 64 G CA 0.994 46.172 45.100 0.131 0.000 0.784 64 G HN 0.445 nan 8.290 nan 0.000 0.535 65 I N 1.266 121.936 120.570 0.167 0.000 2.252 65 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 65 I C 3.272 179.496 176.117 0.179 0.000 1.102 65 I CA 0.910 62.311 61.300 0.168 0.000 1.385 65 I CB -0.157 37.957 38.000 0.190 0.000 1.064 65 I HN 0.249 nan 8.210 nan 0.000 0.414 66 A N 0.392 123.327 122.820 0.192 0.000 1.933 66 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 66 A C 2.335 179.963 177.584 0.073 0.000 1.175 66 A CA 1.687 53.789 52.037 0.108 0.000 0.628 66 A CB -0.823 18.184 19.000 0.013 0.000 0.814 66 A HN 0.285 nan 8.150 nan 0.000 0.444 67 V N -0.230 119.763 119.914 0.131 0.000 2.548 67 V HA -0.108 4.012 4.120 -0.000 0.000 0.249 67 V C 2.761 178.918 176.094 0.104 0.000 1.055 67 V CA 1.576 63.949 62.300 0.123 0.000 1.065 67 V CB -1.508 30.424 31.823 0.180 0.000 0.681 67 V HN 0.578 nan 8.190 nan 0.000 0.462 68 G N 0.165 109.032 108.800 0.112 0.000 2.446 68 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 68 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 68 G C 1.792 176.750 174.900 0.097 0.000 1.168 68 G CA 1.143 46.301 45.100 0.097 0.000 0.771 68 G HN 0.593 nan 8.290 nan 0.000 0.551 69 A N 1.276 124.174 122.820 0.129 0.000 1.883 69 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 69 A C 2.853 180.513 177.584 0.127 0.000 1.186 69 A CA 2.508 54.639 52.037 0.158 0.000 0.624 69 A CB -0.938 18.260 19.000 0.329 0.000 0.822 69 A HN 0.902 nan 8.150 nan 0.000 0.444 70 A N -0.862 122.011 122.820 0.089 0.000 1.908 70 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 70 A C 2.248 179.864 177.584 0.053 0.000 1.181 70 A CA 2.013 54.076 52.037 0.044 0.000 0.627 70 A CB -0.524 18.473 19.000 -0.005 0.000 0.818 70 A HN 0.537 nan 8.150 nan 0.000 0.445 71 M N -0.767 118.872 119.600 0.064 0.000 2.229 71 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 71 M C 2.185 178.519 176.300 0.057 0.000 1.063 71 M CA 1.287 56.625 55.300 0.065 0.000 1.114 71 M CB -0.147 32.495 32.600 0.070 0.000 1.387 71 M HN 0.454 nan 8.290 nan 0.000 0.420 72 A N -0.967 121.888 122.820 0.058 0.000 2.208 72 A HA 0.355 4.675 4.320 -0.000 0.000 0.209 72 A C 1.720 179.330 177.584 0.042 0.000 1.161 72 A CA 1.044 53.109 52.037 0.047 0.000 0.782 72 A CB -0.466 18.560 19.000 0.044 0.000 0.816 72 A HN 0.614 nan 8.150 nan 0.000 0.477 73 G N -2.143 106.686 108.800 0.048 0.000 2.380 73 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.197 73 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.197 73 G C 0.062 174.993 174.900 0.051 0.000 1.001 73 G CA -0.008 45.117 45.100 0.041 0.000 0.668 73 G HN 0.219 nan 8.290 nan 0.000 0.483 74 L N 0.525 121.799 121.223 0.085 0.000 2.425 74 L HA 0.613 4.953 4.340 -0.000 0.000 0.225 74 L C 1.340 178.270 176.870 0.101 0.000 1.222 74 L CA 0.356 55.282 54.840 0.145 0.000 0.832 74 L CB -0.034 42.199 42.059 0.291 0.000 1.238 74 L HN 0.302 nan 8.230 nan 0.000 0.533 75 R N 0.351 120.908 120.500 0.093 0.000 2.655 75 R HA 0.268 4.607 4.340 -0.000 0.000 0.261 75 R C -2.424 173.710 176.300 -0.277 0.000 1.624 75 R CA -1.329 54.728 56.100 -0.072 0.000 1.655 75 R CB 0.695 30.961 30.300 -0.056 0.000 1.356 75 R HN 0.400 nan 8.270 nan 0.000 0.684 76 P HA 0.109 nan 4.420 nan 0.000 0.272 76 P C -0.230 176.671 177.300 -0.665 0.000 1.223 76 P CA 0.099 62.597 63.100 -1.003 0.000 0.784 76 P CB 1.166 32.347 31.700 -0.865 0.000 0.923 77 I N 1.790 121.964 120.570 -0.660 0.000 2.437 77 I HA 0.188 4.357 4.170 -0.000 0.000 0.279 77 I C 0.217 176.082 176.117 -0.420 0.000 1.028 77 I CA -0.737 60.299 61.300 -0.440 0.000 1.142 77 I CB 1.235 39.052 38.000 -0.305 0.000 1.266 77 I HN 0.298 nan 8.210 nan 0.000 0.461 78 C N 6.864 125.891 119.300 -0.454 0.000 2.303 78 C HA 0.301 4.761 4.460 -0.000 0.000 0.341 78 C C 0.400 175.171 174.990 -0.365 0.000 1.244 78 C CA -0.232 58.568 59.018 -0.362 0.000 1.765 78 C CB -0.073 27.443 27.740 -0.374 0.000 2.379 78 C HN 0.777 nan 8.230 nan 0.000 0.530 79 E N 4.301 124.344 120.200 -0.262 0.000 2.227 79 E HA 0.423 4.773 4.350 -0.000 0.000 0.282 79 E C -1.229 175.289 176.600 -0.137 0.000 1.015 79 E CA -0.378 55.900 56.400 -0.203 0.000 0.823 79 E CB 0.712 30.360 29.700 -0.087 0.000 1.081 79 E HN 0.654 nan 8.360 nan 0.000 0.396 80 F N 3.230 123.178 119.950 -0.003 0.000 2.421 80 F HA 0.209 4.736 4.527 -0.000 0.000 0.337 80 F C 1.255 177.101 175.800 0.078 0.000 1.105 80 F CA -0.833 57.165 58.000 -0.004 0.000 1.049 80 F CB 1.222 40.033 39.000 -0.314 0.000 1.139 80 F HN 0.597 nan 8.300 nan 0.000 0.479 81 M N 1.421 121.250 119.600 0.382 0.000 2.082 81 M HA -0.133 4.347 4.480 -0.000 0.000 0.258 81 M C 0.712 177.332 176.300 0.533 0.000 1.069 81 M CA 2.106 57.649 55.300 0.404 0.000 1.102 81 M CB -0.082 32.719 32.600 0.335 0.000 1.336 81 M HN 0.731 nan 8.290 nan 0.000 0.404 82 T N -4.012 110.869 114.554 0.544 0.000 2.841 82 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 82 T C 0.209 174.972 174.700 0.104 0.000 1.166 82 T CA -0.847 61.422 62.100 0.282 0.000 1.007 82 T CB 0.270 69.248 68.868 0.183 0.000 1.253 82 T HN 0.156 nan 8.240 nan 0.000 0.511 83 F N 1.207 121.215 119.950 0.097 0.000 2.407 83 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 83 F C 2.506 178.064 175.800 -0.404 0.000 1.097 83 F CA 0.705 58.653 58.000 -0.087 0.000 1.422 83 F CB -0.187 38.817 39.000 0.008 0.000 1.067 83 F HN 0.569 nan 8.300 nan 0.000 0.539 84 N N 0.310 118.994 118.700 -0.027 0.000 2.060 84 N HA -0.252 4.488 4.740 -0.000 0.000 0.195 84 N C 1.627 176.902 175.510 -0.391 0.000 1.028 84 N CA 1.777 54.713 53.050 -0.190 0.000 0.861 84 N CB -0.762 37.436 38.487 -0.482 0.000 1.029 84 N HN 0.252 nan 8.380 nan 0.000 0.428 85 F N 1.414 121.226 119.950 -0.230 0.000 2.604 85 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 85 F C 2.617 178.065 175.800 -0.588 0.000 1.131 85 F CA 0.476 58.295 58.000 -0.301 0.000 1.457 85 F CB -0.737 38.144 39.000 -0.198 0.000 1.095 85 F HN 0.057 nan 8.300 nan 0.000 0.574 86 S N -0.243 115.046 115.700 -0.684 0.000 2.442 86 S HA -0.225 4.245 4.470 -0.000 0.000 0.236 86 S C 1.914 176.208 174.600 -0.511 0.000 1.007 86 S CA 0.813 58.370 58.200 -1.071 0.000 0.965 86 S CB -0.604 62.140 63.200 -0.759 0.000 0.773 86 S HN 0.448 nan 8.310 nan 0.000 0.504 87 M N 0.853 120.256 119.600 -0.328 0.000 2.279 87 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 87 M C 2.535 178.782 176.300 -0.088 0.000 1.062 87 M CA 1.379 56.610 55.300 -0.115 0.000 1.099 87 M CB -0.406 32.211 32.600 0.029 0.000 1.394 87 M HN 0.453 nan 8.290 nan 0.000 0.426 88 Q N -0.550 119.175 119.800 -0.126 0.000 2.226 88 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 88 Q C 1.661 177.587 176.000 -0.123 0.000 0.975 88 Q CA 1.406 57.150 55.803 -0.097 0.000 0.866 88 Q CB -0.003 28.681 28.738 -0.091 0.000 0.915 88 Q HN 0.564 nan 8.270 nan 0.000 0.440 89 A N -0.256 122.444 122.820 -0.200 0.000 2.390 89 A HA 0.127 4.447 4.320 -0.000 0.000 0.232 89 A C 1.612 179.140 177.584 -0.092 0.000 1.233 89 A CA -0.301 51.637 52.037 -0.165 0.000 0.907 89 A CB -0.025 18.831 19.000 -0.240 0.000 0.967 89 A HN 0.341 nan 8.150 nan 0.000 0.512 90 I N -0.171 120.355 120.570 -0.073 0.000 2.335 90 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 90 I C 2.082 178.207 176.117 0.012 0.000 1.129 90 I CA 1.860 63.164 61.300 0.007 0.000 1.402 90 I CB 0.055 38.069 38.000 0.023 0.000 1.069 90 I HN 0.440 nan 8.210 nan 0.000 0.424 91 D N 0.013 120.411 120.400 -0.004 0.000 2.123 91 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 91 D C 1.917 178.234 176.300 0.028 0.000 0.992 91 D CA 1.286 55.291 54.000 0.008 0.000 0.833 91 D CB 0.053 40.854 40.800 0.002 0.000 0.954 91 D HN 0.426 nan 8.370 nan 0.000 0.455 92 Q N 0.261 120.079 119.800 0.030 0.000 2.079 92 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 92 Q C 2.582 178.631 176.000 0.081 0.000 0.974 92 Q CA 0.606 56.451 55.803 0.069 0.000 0.840 92 Q CB -0.388 28.406 28.738 0.093 0.000 0.898 92 Q HN 0.302 nan 8.270 nan 0.000 0.430 93 V N 1.209 121.121 119.914 -0.003 0.000 2.307 93 V HA -0.222 3.897 4.120 -0.000 0.000 0.245 93 V C 2.323 178.469 176.094 0.086 0.000 1.045 93 V CA 1.280 63.549 62.300 -0.051 0.000 1.024 93 V CB -0.444 31.245 31.823 -0.223 0.000 0.651 93 V HN 0.218 nan 8.190 nan 0.000 0.449 94 I N 0.518 121.143 120.570 0.091 0.000 2.141 94 I HA -0.097 4.073 4.170 -0.000 0.000 0.236 94 I C 2.250 178.415 176.117 0.079 0.000 1.071 94 I CA 1.543 62.897 61.300 0.090 0.000 1.345 94 I CB -1.544 36.489 38.000 0.054 0.000 1.066 94 I HN 0.335 nan 8.210 nan 0.000 0.406 95 N N 0.473 119.210 118.700 0.062 0.000 2.250 95 N HA -0.057 4.683 4.740 -0.000 0.000 0.181 95 N C 1.964 177.521 175.510 0.078 0.000 1.017 95 N CA 1.022 54.108 53.050 0.061 0.000 0.866 95 N CB -0.086 38.425 38.487 0.041 0.000 0.985 95 N HN 0.164 nan 8.380 nan 0.000 0.429 96 S N -0.285 115.469 115.700 0.090 0.000 2.478 96 S HA 0.256 4.726 4.470 -0.000 0.000 0.222 96 S C 1.565 176.244 174.600 0.131 0.000 1.008 96 S CA 0.584 58.846 58.200 0.104 0.000 0.928 96 S CB 0.422 63.686 63.200 0.107 0.000 0.781 96 S HN 0.455 nan 8.310 nan 0.000 0.518 97 A N 1.234 124.147 122.820 0.155 0.000 2.121 97 A HA 0.718 5.038 4.320 -0.000 0.000 0.215 97 A C 2.145 179.828 177.584 0.165 0.000 1.861 97 A CA 0.736 52.881 52.037 0.181 0.000 0.850 97 A CB -1.426 17.736 19.000 0.271 0.000 1.346 97 A HN 0.359 nan 8.150 nan 0.000 0.597 98 A N 0.568 123.486 122.820 0.163 0.000 1.906 98 A HA -0.332 3.988 4.320 -0.000 0.000 0.222 98 A C 1.983 179.650 177.584 0.139 0.000 1.282 98 A CA 2.658 54.778 52.037 0.139 0.000 0.675 98 A CB -0.812 18.262 19.000 0.124 0.000 0.838 98 A HN 0.539 nan 8.150 nan 0.000 0.469 99 K N -1.549 118.930 120.400 0.132 0.000 2.366 99 K HA 0.016 4.335 4.320 -0.000 0.000 0.198 99 K C 1.933 178.644 176.600 0.184 0.000 1.044 99 K CA 1.056 57.433 56.287 0.149 0.000 0.973 99 K CB -0.156 32.415 32.500 0.119 0.000 0.767 99 K HN 0.508 nan 8.250 nan 0.000 0.475 100 T N 0.270 114.926 114.554 0.171 0.000 2.777 100 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 100 T C 1.321 176.132 174.700 0.185 0.000 1.040 100 T CA 1.034 63.226 62.100 0.154 0.000 1.141 100 T CB -0.273 68.680 68.868 0.141 0.000 0.868 100 T HN 0.239 nan 8.240 nan 0.000 0.444 101 Y N 0.615 120.973 120.300 0.098 0.000 2.145 101 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 101 Y C 2.207 178.169 175.900 0.104 0.000 1.145 101 Y CA 1.068 59.221 58.100 0.087 0.000 1.148 101 Y CB -0.684 37.830 38.460 0.090 0.000 0.981 101 Y HN 0.294 nan 8.280 nan 0.000 0.507 102 Y N 0.123 120.457 120.300 0.056 0.000 2.145 102 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 102 Y C 2.376 178.239 175.900 -0.062 0.000 1.145 102 Y CA 2.187 60.269 58.100 -0.030 0.000 1.148 102 Y CB -0.599 37.882 38.460 0.033 0.000 0.981 102 Y HN 0.133 nan 8.280 nan 0.000 0.507 103 M N -0.382 119.195 119.600 -0.037 0.000 2.260 103 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 103 M C 1.807 178.005 176.300 -0.170 0.000 1.066 103 M CA 2.040 57.269 55.300 -0.119 0.000 1.082 103 M CB -0.568 32.035 32.600 0.005 0.000 1.388 103 M HN 0.467 nan 8.290 nan 0.000 0.419 104 S N -0.970 114.632 115.700 -0.163 0.000 2.597 104 S HA 0.342 4.812 4.470 -0.000 0.000 0.224 104 S C 1.288 175.753 174.600 -0.225 0.000 0.955 104 S CA 0.137 58.244 58.200 -0.155 0.000 0.933 104 S CB -0.069 63.074 63.200 -0.096 0.000 0.788 104 S HN 0.660 nan 8.310 nan 0.000 0.488 105 G N 0.816 109.427 108.800 -0.315 0.000 2.225 105 G HA2 0.052 4.012 3.960 -0.000 0.000 0.267 105 G HA3 0.052 4.012 3.960 -0.000 0.000 0.267 105 G C 1.029 175.712 174.900 -0.362 0.000 1.024 105 G CA 0.255 45.168 45.100 -0.312 0.000 0.784 105 G HN 1.900 nan 8.290 nan 0.000 0.507 106 G N -1.998 106.425 108.800 -0.629 0.000 2.157 106 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.248 106 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.248 106 G C 1.103 175.761 174.900 -0.403 0.000 0.979 106 G CA 0.755 45.260 45.100 -0.992 0.000 0.650 106 G HN 0.933 nan 8.290 nan 0.000 0.529 107 L N -0.287 120.800 121.223 -0.226 0.000 2.017 107 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 107 L C 1.546 178.456 176.870 0.067 0.000 1.073 107 L CA 2.331 57.141 54.840 -0.050 0.000 0.745 107 L CB -0.623 41.409 42.059 -0.044 0.000 0.894 107 L HN 0.542 nan 8.230 nan 0.000 0.432 108 Q N 1.106 120.969 119.800 0.104 0.000 2.425 108 Q HA 0.332 4.672 4.340 -0.000 0.000 0.254 108 Q C -2.451 173.757 176.000 0.347 0.000 1.032 108 Q CA -2.264 53.646 55.803 0.177 0.000 0.798 108 Q CB 1.509 30.314 28.738 0.112 0.000 1.210 108 Q HN 0.047 nan 8.270 nan 0.000 0.491 109 P HA 0.297 nan 4.420 nan 0.000 0.281 109 P C -0.919 176.427 177.300 0.077 0.000 1.264 109 P CA -0.596 62.588 63.100 0.140 0.000 0.824 109 P CB 1.516 33.206 31.700 -0.016 0.000 1.092 110 V N 1.865 121.792 119.914 0.023 0.000 2.467 110 V HA 0.187 4.307 4.120 -0.000 0.000 0.260 110 V C -2.191 173.896 176.094 -0.012 0.000 0.963 110 V CA -1.242 61.079 62.300 0.034 0.000 0.856 110 V CB 1.326 33.199 31.823 0.082 0.000 1.087 110 V HN 0.504 nan 8.190 nan 0.000 0.467 111 P HA 0.275 nan 4.420 nan 0.000 0.237 111 P C -0.269 176.965 177.300 -0.110 0.000 1.788 111 P CA 0.382 63.440 63.100 -0.069 0.000 1.061 111 P CB 0.944 32.610 31.700 -0.057 0.000 1.967 112 I N 1.420 121.907 120.570 -0.138 0.000 2.797 112 I HA 0.469 4.639 4.170 -0.000 0.000 0.307 112 I C -1.117 174.799 176.117 -0.335 0.000 1.033 112 I CA -1.301 59.827 61.300 -0.287 0.000 1.071 112 I CB 2.613 40.400 38.000 -0.356 0.000 1.255 112 I HN -0.198 nan 8.210 nan 0.000 0.445 113 V N 6.367 125.989 119.914 -0.487 0.000 2.482 113 V HA 0.384 4.503 4.120 -0.000 0.000 0.295 113 V C -1.018 174.770 176.094 -0.509 0.000 1.026 113 V CA -0.421 61.666 62.300 -0.354 0.000 0.856 113 V CB 1.511 33.212 31.823 -0.203 0.000 1.001 113 V HN 0.418 nan 8.190 nan 0.000 0.424 114 F N 5.369 125.267 119.950 -0.087 0.000 2.405 114 F HA 0.762 5.289 4.527 -0.000 0.000 0.355 114 F C 0.713 176.519 175.800 0.010 0.000 1.121 114 F CA -0.450 57.471 58.000 -0.132 0.000 1.112 114 F CB 1.102 40.085 39.000 -0.028 0.000 1.126 114 F HN 0.515 nan 8.300 nan 0.000 0.481 115 R N 1.424 121.964 120.500 0.066 0.000 2.869 115 R HA 1.007 5.347 4.340 -0.000 0.000 0.263 115 R C -0.722 175.646 176.300 0.113 0.000 1.066 115 R CA -1.473 54.741 56.100 0.189 0.000 0.960 115 R CB 2.099 32.469 30.300 0.116 0.000 1.221 115 R HN 0.844 nan 8.270 nan 0.000 0.474 116 G N 0.186 109.150 108.800 0.274 0.000 2.350 116 G HA2 0.214 4.174 3.960 -0.000 0.000 0.305 116 G HA3 0.214 4.174 3.960 -0.000 0.000 0.305 116 G C -3.211 171.909 174.900 0.368 0.000 1.479 116 G CA -1.074 44.172 45.100 0.243 0.000 0.949 116 G HN 0.478 nan 8.290 nan 0.000 0.651 117 P HA 0.247 nan 4.420 nan 0.000 0.274 117 P C -0.712 176.729 177.300 0.236 0.000 1.231 117 P CA -0.282 62.875 63.100 0.094 0.000 0.790 117 P CB 1.480 33.074 31.700 -0.176 0.000 0.951 118 N N 0.168 118.957 118.700 0.149 0.000 2.396 118 N HA 0.438 5.178 4.740 -0.000 0.000 0.275 118 N C -0.046 175.491 175.510 0.046 0.000 1.218 118 N CA 0.322 53.492 53.050 0.200 0.000 0.812 118 N CB 2.028 40.631 38.487 0.194 0.000 1.592 118 N HN 0.681 nan 8.380 nan 0.000 0.480 119 G N 0.999 109.799 108.800 0.001 0.000 2.553 119 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.242 119 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.242 119 G C -0.476 174.359 174.900 -0.109 0.000 1.277 119 G CA -0.068 44.958 45.100 -0.123 0.000 0.910 119 G HN 0.977 nan 8.290 nan 0.000 0.576 120 A N -0.480 122.271 122.820 -0.115 0.000 2.327 120 A HA 0.852 5.172 4.320 -0.000 0.000 0.283 120 A C 0.822 178.378 177.584 -0.047 0.000 1.127 120 A CA 1.344 53.331 52.037 -0.083 0.000 0.810 120 A CB 1.349 20.300 19.000 -0.082 0.000 1.066 120 A HN 2.154 nan 8.150 nan 0.000 0.492 121 S N 0.628 116.316 115.700 -0.019 0.000 4.400 121 S HA 0.771 5.241 4.470 -0.000 0.000 0.209 121 S C -0.054 174.548 174.600 0.004 0.000 1.056 121 S CA 0.334 58.532 58.200 -0.003 0.000 1.814 121 S CB 0.628 63.846 63.200 0.031 0.000 0.808 121 S HN 1.933 nan 8.310 nan 0.000 0.749 122 A N -0.192 122.641 122.820 0.021 0.000 2.522 122 A HA 0.616 4.936 4.320 -0.000 0.000 0.285 122 A C 0.490 178.071 177.584 -0.005 0.000 1.198 122 A CA 0.028 52.066 52.037 0.002 0.000 0.742 122 A CB -0.031 18.976 19.000 0.011 0.000 1.176 122 A HN 1.962 nan 8.150 nan 0.000 0.444 123 G N 1.287 110.058 108.800 -0.048 0.000 2.305 123 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.287 123 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.287 123 G C 0.695 175.669 174.900 0.123 0.000 1.036 123 G CA 1.009 46.061 45.100 -0.079 0.000 0.887 123 G HN 2.027 nan 8.290 nan 0.000 0.505 124 V N -3.929 116.044 119.914 0.099 0.000 3.647 124 V HA 0.667 4.787 4.120 -0.000 0.000 0.279 124 V C 1.545 177.696 176.094 0.094 0.000 1.314 124 V CA 0.701 63.044 62.300 0.073 0.000 1.125 124 V CB -0.657 31.205 31.823 0.065 0.000 0.907 124 V HN 2.491 nan 8.190 nan 0.000 0.434 125 A N 0.695 123.612 122.820 0.161 0.000 6.506 125 A HA 0.072 4.392 4.320 -0.000 0.000 0.234 125 A C 1.539 179.208 177.584 0.141 0.000 2.257 125 A CA 1.008 53.142 52.037 0.160 0.000 0.695 125 A CB -1.939 17.144 19.000 0.138 0.000 0.929 125 A HN 1.829 nan 8.150 nan 0.000 0.364 126 A N -1.913 120.989 122.820 0.137 0.000 1.969 126 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 126 A C 1.776 179.436 177.584 0.126 0.000 1.169 126 A CA 2.097 54.214 52.037 0.134 0.000 0.635 126 A CB -0.473 18.607 19.000 0.132 0.000 0.810 126 A HN 0.791 nan 8.150 nan 0.000 0.445 127 Q N -1.354 118.545 119.800 0.165 0.000 2.403 127 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 127 Q C -0.020 175.946 176.000 -0.058 0.000 0.932 127 Q CA 0.501 56.354 55.803 0.084 0.000 0.945 127 Q CB 0.121 28.920 28.738 0.101 0.000 1.045 127 Q HN 0.843 nan 8.270 nan 0.000 0.511 128 H N -1.656 117.386 119.070 -0.048 0.000 2.510 128 H HA 0.305 4.861 4.556 -0.000 0.000 0.266 128 H C 0.237 175.534 175.328 -0.053 0.000 1.146 128 H CA -0.223 55.778 56.048 -0.080 0.000 0.993 128 H CB 0.978 30.726 29.762 -0.023 0.000 1.727 128 H HN -0.066 nan 8.280 nan 0.000 0.590 129 S N -0.460 115.246 115.700 0.009 0.000 2.847 129 S HA 0.088 4.558 4.470 -0.000 0.000 0.254 129 S C 0.450 174.920 174.600 -0.217 0.000 1.039 129 S CA -0.296 57.871 58.200 -0.055 0.000 1.113 129 S CB 0.714 63.900 63.200 -0.024 0.000 1.092 129 S HN 0.418 nan 8.310 nan 0.000 0.620 130 Q N 1.151 120.776 119.800 -0.290 0.000 2.299 130 Q HA 0.349 4.689 4.340 -0.000 0.000 0.246 130 Q C -0.634 174.949 176.000 -0.694 0.000 0.935 130 Q CA -0.145 55.236 55.803 -0.704 0.000 0.887 130 Q CB 0.964 29.191 28.738 -0.853 0.000 1.223 130 Q HN 0.430 nan 8.270 nan 0.000 0.439 131 C N 4.243 122.992 119.300 -0.919 0.000 2.319 131 C HA 0.479 4.938 4.460 -0.000 0.000 0.335 131 C C 0.089 174.594 174.990 -0.809 0.000 1.274 131 C CA -0.565 58.102 59.018 -0.586 0.000 1.806 131 C CB -0.706 26.773 27.740 -0.435 0.000 2.329 131 C HN 0.972 nan 8.230 nan 0.000 0.524 132 F N 3.928 123.719 119.950 -0.265 0.000 2.664 132 F HA 0.276 4.803 4.527 -0.000 0.000 0.303 132 F C 2.061 177.834 175.800 -0.044 0.000 1.092 132 F CA 0.512 58.377 58.000 -0.225 0.000 1.305 132 F CB -0.312 38.651 39.000 -0.061 0.000 1.054 132 F HN 0.770 nan 8.300 nan 0.000 0.565 133 A N 0.507 123.357 122.820 0.050 0.000 1.940 133 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 133 A C 2.443 180.078 177.584 0.086 0.000 1.176 133 A CA 1.983 54.051 52.037 0.053 0.000 0.631 133 A CB -0.903 18.082 19.000 -0.025 0.000 0.814 133 A HN 0.316 nan 8.150 nan 0.000 0.446 134 A N -1.760 121.113 122.820 0.089 0.000 1.929 134 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 134 A C 1.906 179.666 177.584 0.293 0.000 1.176 134 A CA 1.241 53.377 52.037 0.165 0.000 0.628 134 A CB -0.661 18.442 19.000 0.172 0.000 0.816 134 A HN 0.668 nan 8.150 nan 0.000 0.444 135 W N -0.627 120.673 121.300 0.000 0.000 2.352 135 W HA -0.086 4.574 4.660 -0.000 0.000 0.322 135 W C 2.241 178.729 176.519 -0.051 0.000 1.208 135 W CA 1.247 58.550 57.345 -0.071 0.000 1.286 135 W CB -1.590 27.790 29.460 -0.134 0.000 1.167 135 W HN 0.473 nan 8.180 nan 0.000 0.469 136 Y N 0.095 120.603 120.300 0.348 0.000 2.151 136 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 136 Y C 2.694 178.676 175.900 0.138 0.000 1.166 136 Y CA 1.721 59.931 58.100 0.184 0.000 1.163 136 Y CB -1.479 37.033 38.460 0.086 0.000 0.974 136 Y HN -0.004 nan 8.280 nan 0.000 0.511 137 G N -1.697 107.260 108.800 0.261 0.000 2.479 137 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 137 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 137 G C 1.338 176.332 174.900 0.156 0.000 1.115 137 G CA 1.283 46.479 45.100 0.160 0.000 0.757 137 G HN 0.489 nan 8.290 nan 0.000 0.560 138 H N -0.374 118.744 119.070 0.080 0.000 2.457 138 H HA 0.051 4.607 4.556 -0.000 0.000 0.294 138 H C 0.566 175.903 175.328 0.015 0.000 1.064 138 H CA 0.352 56.421 56.048 0.035 0.000 1.330 138 H CB -0.194 29.570 29.762 0.004 0.000 1.395 138 H HN 0.272 nan 8.280 nan 0.000 0.541 139 C N 3.262 122.572 119.300 0.017 0.000 2.295 139 C HA 0.382 4.842 4.460 -0.000 0.000 0.331 139 C C -2.185 172.783 174.990 -0.037 0.000 1.280 139 C CA -1.928 57.061 59.018 -0.048 0.000 1.746 139 C CB 1.213 28.978 27.740 0.041 0.000 2.328 139 C HN 0.362 nan 8.230 nan 0.000 0.521 140 P HA 0.328 nan 4.420 nan 0.000 0.269 140 P C 0.985 178.270 177.300 -0.024 0.000 1.215 140 P CA 1.422 64.477 63.100 -0.076 0.000 0.780 140 P CB 0.375 31.991 31.700 -0.141 0.000 0.898 141 G N -0.402 108.397 108.800 -0.001 0.000 2.213 141 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.236 141 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.236 141 G C -0.323 174.618 174.900 0.069 0.000 0.991 141 G CA -0.237 44.893 45.100 0.051 0.000 0.629 141 G HN 0.530 nan 8.290 nan 0.000 0.517 142 L N 0.354 121.617 121.223 0.066 0.000 2.332 142 L HA 0.892 5.232 4.340 -0.000 0.000 0.269 142 L C 0.079 176.986 176.870 0.061 0.000 1.016 142 L CA -0.902 53.991 54.840 0.089 0.000 0.809 142 L CB 1.695 43.830 42.059 0.128 0.000 1.280 142 L HN 0.131 nan 8.230 nan 0.000 0.447 143 K N 0.697 121.132 120.400 0.058 0.000 2.427 143 K HA 0.731 5.051 4.320 -0.000 0.000 0.252 143 K C -1.877 174.744 176.600 0.035 0.000 0.931 143 K CA -0.639 55.668 56.287 0.034 0.000 0.793 143 K CB 2.306 34.816 32.500 0.017 0.000 1.211 143 K HN 0.307 nan 8.250 nan 0.000 0.426 144 V N 3.810 123.739 119.914 0.025 0.000 2.482 144 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 144 V C -0.504 175.589 176.094 -0.000 0.000 1.026 144 V CA -0.901 61.408 62.300 0.015 0.000 0.856 144 V CB 1.548 33.393 31.823 0.037 0.000 1.001 144 V HN 0.582 nan 8.190 nan 0.000 0.424 145 V N 1.608 121.523 119.914 0.002 0.000 2.960 145 V HA 0.959 5.079 4.120 -0.000 0.000 0.315 145 V C -0.159 175.951 176.094 0.027 0.000 1.087 145 V CA -0.626 61.682 62.300 0.012 0.000 0.982 145 V CB 2.245 34.079 31.823 0.020 0.000 1.039 145 V HN 0.860 nan 8.190 nan 0.000 0.437 146 S N 3.637 119.372 115.700 0.058 0.000 2.479 146 S HA 0.492 4.962 4.470 -0.000 0.000 0.169 146 S C -2.473 172.212 174.600 0.140 0.000 1.181 146 S CA -0.660 57.604 58.200 0.108 0.000 1.169 146 S CB 0.890 64.184 63.200 0.157 0.000 1.384 146 S HN 0.946 nan 8.310 nan 0.000 0.412 147 P HA 0.235 nan 4.420 nan 0.000 0.274 147 P C -0.068 177.348 177.300 0.194 0.000 1.260 147 P CA -0.212 62.968 63.100 0.133 0.000 0.793 147 P CB 0.626 32.382 31.700 0.092 0.000 1.048 148 W N 1.705 122.978 121.300 -0.045 0.000 3.517 148 W HA 0.124 4.784 4.660 -0.000 0.000 0.234 148 W C -0.065 176.345 176.519 -0.183 0.000 0.972 148 W CA 0.893 58.185 57.345 -0.088 0.000 2.002 148 W CB -0.826 28.582 29.460 -0.086 0.000 1.018 148 W HN 0.435 nan 8.180 nan 0.000 0.712 149 N N -0.454 117.766 118.700 -0.800 0.000 2.525 149 N HA 0.317 5.057 4.740 -0.000 0.000 0.288 149 N C 0.642 175.727 175.510 -0.708 0.000 1.242 149 N CA 0.236 52.384 53.050 -1.504 0.000 0.905 149 N CB 1.276 38.387 38.487 -2.293 0.000 1.258 149 N HN -0.127 nan 8.380 nan 0.000 0.551 150 S N -0.174 115.149 115.700 -0.629 0.000 2.404 150 S HA -0.340 4.130 4.470 -0.000 0.000 0.230 150 S C 1.360 176.056 174.600 0.160 0.000 1.046 150 S CA 1.882 60.025 58.200 -0.094 0.000 1.135 150 S CB -0.851 62.379 63.200 0.050 0.000 1.056 150 S HN 0.815 nan 8.310 nan 0.000 0.426 151 E N 0.890 121.204 120.200 0.190 0.000 2.119 151 E HA -0.307 4.043 4.350 -0.000 0.000 0.221 151 E C 1.574 178.327 176.600 0.255 0.000 1.062 151 E CA 2.122 58.620 56.400 0.164 0.000 0.894 151 E CB -0.269 29.443 29.700 0.020 0.000 0.785 151 E HN 0.451 nan 8.360 nan 0.000 0.472 152 D N -0.003 120.454 120.400 0.094 0.000 2.092 152 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 152 D C 1.930 178.292 176.300 0.103 0.000 0.994 152 D CA 1.544 55.601 54.000 0.095 0.000 0.828 152 D CB -0.776 40.065 40.800 0.069 0.000 0.963 152 D HN 0.394 nan 8.370 nan 0.000 0.450 153 A N 1.210 124.074 122.820 0.073 0.000 1.859 153 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 153 A C 2.120 179.784 177.584 0.134 0.000 1.198 153 A CA 2.447 54.538 52.037 0.091 0.000 0.629 153 A CB -0.702 18.337 19.000 0.066 0.000 0.830 153 A HN 0.248 nan 8.150 nan 0.000 0.446 154 K N -0.880 119.647 120.400 0.212 0.000 2.148 154 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 154 K C 2.009 178.764 176.600 0.258 0.000 1.050 154 K CA 1.236 57.679 56.287 0.259 0.000 0.942 154 K CB -0.481 32.256 32.500 0.394 0.000 0.724 154 K HN 0.399 nan 8.250 nan 0.000 0.446 155 G N 1.391 110.355 108.800 0.274 0.000 2.404 155 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 155 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 155 G C 1.471 176.332 174.900 -0.066 0.000 1.174 155 G CA 0.586 45.659 45.100 -0.045 0.000 0.780 155 G HN 0.192 nan 8.290 nan 0.000 0.537 156 L N -0.254 120.965 121.223 -0.007 0.000 2.056 156 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 156 L C 2.686 179.560 176.870 0.007 0.000 1.078 156 L CA 0.411 55.246 54.840 -0.008 0.000 0.749 156 L CB -0.331 41.741 42.059 0.021 0.000 0.901 156 L HN 0.172 nan 8.230 nan 0.000 0.433 157 I N 0.121 120.712 120.570 0.035 0.000 2.361 157 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 157 I C 2.337 178.458 176.117 0.007 0.000 1.133 157 I CA 1.588 62.904 61.300 0.027 0.000 1.413 157 I CB -0.222 37.806 38.000 0.047 0.000 1.073 157 I HN 0.107 nan 8.210 nan 0.000 0.424 158 K N -0.560 119.848 120.400 0.013 0.000 2.007 158 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 158 K C 2.230 178.812 176.600 -0.030 0.000 1.047 158 K CA 1.465 57.751 56.287 -0.002 0.000 0.937 158 K CB -0.462 32.050 32.500 0.019 0.000 0.718 158 K HN 0.110 nan 8.250 nan 0.000 0.438 159 S N 0.756 116.425 115.700 -0.051 0.000 2.407 159 S HA -0.239 4.231 4.470 -0.000 0.000 0.235 159 S C 1.931 176.504 174.600 -0.045 0.000 1.036 159 S CA 1.411 59.576 58.200 -0.058 0.000 1.013 159 S CB -0.289 62.867 63.200 -0.073 0.000 0.820 159 S HN 0.456 nan 8.310 nan 0.000 0.476 160 A N 1.049 123.847 122.820 -0.036 0.000 1.872 160 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 160 A C 2.014 179.565 177.584 -0.055 0.000 1.187 160 A CA 0.998 53.013 52.037 -0.037 0.000 0.614 160 A CB -0.551 18.435 19.000 -0.024 0.000 0.826 160 A HN 0.512 nan 8.150 nan 0.000 0.442 161 I N -1.099 119.436 120.570 -0.059 0.000 2.179 161 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 161 I C 2.752 178.831 176.117 -0.064 0.000 1.088 161 I CA 1.583 62.838 61.300 -0.074 0.000 1.357 161 I CB -0.332 37.627 38.000 -0.069 0.000 1.051 161 I HN 0.219 nan 8.210 nan 0.000 0.409 162 R N 0.749 121.219 120.500 -0.051 0.000 2.115 162 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 162 R C 1.028 177.299 176.300 -0.049 0.000 1.111 162 R CA 0.559 56.631 56.100 -0.045 0.000 0.976 162 R CB -0.289 29.987 30.300 -0.039 0.000 0.870 162 R HN 0.337 nan 8.270 nan 0.000 0.445 163 D N -0.219 120.149 120.400 -0.053 0.000 2.370 163 D HA -0.099 4.541 4.640 -0.000 0.000 0.235 163 D C 0.041 176.301 176.300 -0.068 0.000 1.228 163 D CA 0.590 54.556 54.000 -0.057 0.000 0.884 163 D CB 0.516 41.285 40.800 -0.051 0.000 1.201 163 D HN 0.067 nan 8.370 nan 0.000 0.456 164 N N 1.644 120.295 118.700 -0.082 0.000 2.214 164 N HA 0.078 4.818 4.740 -0.000 0.000 0.214 164 N C -0.683 174.753 175.510 -0.123 0.000 1.132 164 N CA -0.138 52.851 53.050 -0.101 0.000 0.856 164 N CB 0.294 38.712 38.487 -0.116 0.000 1.020 164 N HN 0.384 nan 8.380 nan 0.000 0.509 165 N N 0.487 119.128 118.700 -0.098 0.000 2.469 165 N HA 0.442 5.182 4.740 -0.000 0.000 0.286 165 N C -2.869 172.626 175.510 -0.025 0.000 1.275 165 N CA -1.243 51.761 53.050 -0.077 0.000 0.790 165 N CB 1.688 40.125 38.487 -0.082 0.000 1.446 165 N HN -0.149 nan 8.380 nan 0.000 0.501 166 P HA 0.188 nan 4.420 nan 0.000 0.271 166 P C -0.628 176.720 177.300 0.080 0.000 1.216 166 P CA -0.008 63.140 63.100 0.080 0.000 0.771 166 P CB 0.747 32.564 31.700 0.195 0.000 0.864 167 V N 3.881 123.838 119.914 0.072 0.000 2.735 167 V HA 0.378 4.498 4.120 -0.000 0.000 0.310 167 V C -0.006 176.160 176.094 0.121 0.000 1.061 167 V CA -0.795 61.545 62.300 0.066 0.000 0.913 167 V CB 2.601 34.435 31.823 0.018 0.000 1.005 167 V HN 0.184 nan 8.190 nan 0.000 0.428 168 V N 4.067 124.031 119.914 0.083 0.000 2.459 168 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 168 V C -0.412 175.707 176.094 0.042 0.000 1.029 168 V CA -0.567 61.774 62.300 0.069 0.000 0.874 168 V CB 1.945 33.657 31.823 -0.186 0.000 0.985 168 V HN 0.606 nan 8.190 nan 0.000 0.438 169 V N 6.395 126.385 119.914 0.127 0.000 2.349 169 V HA 0.375 4.494 4.120 -0.000 0.000 0.284 169 V C -0.120 176.075 176.094 0.168 0.000 1.014 169 V CA -0.386 61.982 62.300 0.113 0.000 0.826 169 V CB 1.460 33.351 31.823 0.113 0.000 1.009 169 V HN 0.673 nan 8.190 nan 0.000 0.431 170 L N 5.403 126.661 121.223 0.058 0.000 2.375 170 L HA 0.372 4.712 4.340 -0.000 0.000 0.276 170 L C 0.748 177.687 176.870 0.114 0.000 1.162 170 L CA -0.033 54.837 54.840 0.051 0.000 0.991 170 L CB -0.190 41.832 42.059 -0.061 0.000 1.315 170 L HN 0.646 nan 8.230 nan 0.000 0.431 171 E N 1.899 122.199 120.200 0.167 0.000 2.374 171 E HA 0.125 4.475 4.350 -0.000 0.000 0.260 171 E C -0.386 176.191 176.600 -0.038 0.000 1.101 171 E CA -0.387 56.067 56.400 0.091 0.000 0.907 171 E CB 0.935 30.745 29.700 0.183 0.000 1.014 171 E HN 0.400 nan 8.360 nan 0.000 0.427 172 N N 0.690 119.282 118.700 -0.179 0.000 2.407 172 N HA -0.025 4.715 4.740 -0.000 0.000 0.277 172 N C 0.420 175.599 175.510 -0.553 0.000 0.995 172 N CA -0.237 52.667 53.050 -0.243 0.000 0.903 172 N CB 1.195 39.617 38.487 -0.108 0.000 1.218 172 N HN 0.488 nan 8.380 nan 0.000 0.487 173 E N 3.561 123.423 120.200 -0.563 0.000 2.106 173 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 173 E C 0.970 177.323 176.600 -0.413 0.000 0.984 173 E CA 0.905 56.835 56.400 -0.784 0.000 0.806 173 E CB 0.105 29.478 29.700 -0.544 0.000 0.750 173 E HN 0.721 nan 8.360 nan 0.000 0.458 174 L N 0.362 121.463 121.223 -0.203 0.000 2.633 174 L HA -0.087 4.253 4.340 -0.000 0.000 0.235 174 L C 2.090 178.944 176.870 -0.027 0.000 1.163 174 L CA 0.271 55.072 54.840 -0.065 0.000 0.859 174 L CB -0.126 41.923 42.059 -0.016 0.000 0.973 174 L HN 0.207 nan 8.230 nan 0.000 0.451 175 M N -2.534 117.018 119.600 -0.081 0.000 2.461 175 M HA 0.021 4.501 4.480 -0.000 0.000 0.255 175 M C 1.812 178.176 176.300 0.108 0.000 1.137 175 M CA 0.456 55.771 55.300 0.024 0.000 1.086 175 M CB -0.321 32.285 32.600 0.010 0.000 1.356 175 M HN 0.084 nan 8.290 nan 0.000 0.487 176 Y N 1.185 121.499 120.300 0.024 0.000 2.102 176 Y HA -0.141 4.409 4.550 -0.000 0.000 0.280 176 Y C 2.364 178.283 175.900 0.033 0.000 1.178 176 Y CA 1.575 59.690 58.100 0.024 0.000 1.146 176 Y CB -1.233 37.239 38.460 0.021 0.000 0.968 176 Y HN 0.268 nan 8.280 nan 0.000 0.504 177 G N -0.880 108.039 108.800 0.198 0.000 3.523 177 G HA2 0.331 4.291 3.960 -0.000 0.000 0.270 177 G HA3 0.331 4.291 3.960 -0.000 0.000 0.270 177 G C -0.440 174.494 174.900 0.056 0.000 1.134 177 G CA -0.127 45.037 45.100 0.107 0.000 0.825 177 G HN 0.024 nan 8.290 nan 0.000 0.534 178 V N 2.828 122.784 119.914 0.069 0.000 2.488 178 V HA 0.266 4.386 4.120 -0.000 0.000 0.277 178 V C -1.818 174.230 176.094 -0.077 0.000 1.046 178 V CA -1.566 60.717 62.300 -0.028 0.000 0.986 178 V CB 1.617 33.449 31.823 0.016 0.000 0.989 178 V HN 0.137 nan 8.190 nan 0.000 0.475 179 P HA 0.537 nan 4.420 nan 0.000 0.286 179 P C -1.236 175.798 177.300 -0.443 0.000 1.261 179 P CA -0.336 62.652 63.100 -0.186 0.000 0.821 179 P CB 0.964 32.576 31.700 -0.147 0.000 1.013 180 F N -0.791 119.111 119.950 -0.079 0.000 2.599 180 F HA 0.308 4.835 4.527 -0.000 0.000 0.311 180 F C 0.690 176.497 175.800 0.011 0.000 1.076 180 F CA -1.126 56.840 58.000 -0.057 0.000 0.937 180 F CB 1.287 40.226 39.000 -0.102 0.000 1.282 180 F HN 0.164 nan 8.300 nan 0.000 0.460 181 E N 1.524 121.846 120.200 0.202 0.000 2.341 181 E HA 0.065 4.415 4.350 -0.000 0.000 0.256 181 E C -1.257 175.462 176.600 0.199 0.000 1.125 181 E CA 0.297 56.787 56.400 0.149 0.000 0.939 181 E CB -0.214 29.543 29.700 0.095 0.000 0.991 181 E HN 0.360 nan 8.360 nan 0.000 0.458 182 F N 7.870 127.815 119.950 -0.010 0.000 2.406 182 F HA 0.325 4.852 4.527 -0.000 0.000 0.358 182 F C -1.896 173.851 175.800 -0.088 0.000 1.161 182 F CA -2.846 55.117 58.000 -0.062 0.000 1.185 182 F CB 0.346 39.309 39.000 -0.062 0.000 1.421 182 F HN 0.397 nan 8.300 nan 0.000 0.576 183 P HA 0.000 nan 4.420 nan 0.000 0.267 183 P C -2.158 174.974 177.300 -0.279 0.000 1.201 183 P CA -0.984 61.992 63.100 -0.206 0.000 0.775 183 P CB 0.247 31.823 31.700 -0.208 0.000 0.854 184 P HA -0.164 nan 4.420 nan 0.000 0.220 184 P C 1.411 178.603 177.300 -0.180 0.000 1.148 184 P CA 1.287 64.313 63.100 -0.124 0.000 0.803 184 P CB 0.086 31.748 31.700 -0.064 0.000 0.782 185 E N 0.628 120.705 120.200 -0.204 0.000 2.086 185 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 185 E C 2.028 178.394 176.600 -0.390 0.000 1.012 185 E CA 1.780 58.054 56.400 -0.209 0.000 0.812 185 E CB -0.536 29.068 29.700 -0.160 0.000 0.743 185 E HN 0.155 nan 8.360 nan 0.000 0.453 186 A N 0.336 122.675 122.820 -0.800 0.000 1.930 186 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 186 A C 2.025 179.182 177.584 -0.711 0.000 1.175 186 A CA 1.621 52.822 52.037 -1.394 0.000 0.627 186 A CB -0.481 17.230 19.000 -2.147 0.000 0.815 186 A HN 0.314 nan 8.150 nan 0.000 0.443 187 Q N 0.442 120.040 119.800 -0.337 0.000 2.291 187 Q HA -0.004 4.336 4.340 -0.000 0.000 0.206 187 Q C 1.297 177.320 176.000 0.039 0.000 0.976 187 Q CA 0.730 56.576 55.803 0.071 0.000 0.875 187 Q CB -0.338 28.477 28.738 0.129 0.000 0.927 187 Q HN 0.550 nan 8.270 nan 0.000 0.450 188 S N 1.197 116.882 115.700 -0.025 0.000 2.558 188 S HA -0.066 4.404 4.470 -0.000 0.000 0.288 188 S C 0.912 175.561 174.600 0.081 0.000 1.318 188 S CA -0.222 57.995 58.200 0.027 0.000 1.056 188 S CB 0.511 63.724 63.200 0.021 0.000 0.853 188 S HN 0.405 nan 8.310 nan 0.000 0.505 189 K N 2.478 122.925 120.400 0.078 0.000 2.476 189 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 189 K C -0.494 176.161 176.600 0.092 0.000 1.025 189 K CA 0.208 56.550 56.287 0.092 0.000 1.138 189 K CB 0.054 32.597 32.500 0.071 0.000 0.860 189 K HN 0.498 nan 8.250 nan 0.000 0.515 190 D N 0.728 121.188 120.400 0.100 0.000 2.402 190 D HA 0.043 4.683 4.640 -0.000 0.000 0.216 190 D C -0.745 175.635 176.300 0.135 0.000 1.128 190 D CA -0.277 53.777 54.000 0.089 0.000 0.833 190 D CB 0.026 40.863 40.800 0.063 0.000 0.971 190 D HN 0.129 nan 8.370 nan 0.000 0.503 191 F N 1.749 121.693 119.950 -0.009 0.000 2.504 191 F HA 0.257 4.783 4.527 -0.000 0.000 0.369 191 F C -0.545 175.248 175.800 -0.012 0.000 1.082 191 F CA -0.418 57.567 58.000 -0.025 0.000 1.216 191 F CB 0.403 39.378 39.000 -0.041 0.000 1.108 191 F HN -0.244 nan 8.300 nan 0.000 0.554 192 L N 7.736 128.630 121.223 -0.547 0.000 2.476 192 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 192 L C -0.696 175.796 176.870 -0.630 0.000 0.965 192 L CA -0.620 53.938 54.840 -0.470 0.000 0.845 192 L CB 1.754 43.687 42.059 -0.211 0.000 1.259 192 L HN 0.439 nan 8.230 nan 0.000 0.403 193 I N 6.148 126.382 120.570 -0.560 0.000 2.315 193 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 193 I C -1.868 174.134 176.117 -0.192 0.000 1.006 193 I CA -1.668 59.416 61.300 -0.361 0.000 1.265 193 I CB 1.729 39.575 38.000 -0.257 0.000 1.387 193 I HN 0.365 nan 8.210 nan 0.000 0.475 194 P HA 0.161 nan 4.420 nan 0.000 0.271 194 P C -0.028 177.235 177.300 -0.061 0.000 1.233 194 P CA -0.060 62.985 63.100 -0.091 0.000 0.764 194 P CB 0.495 32.151 31.700 -0.073 0.000 0.825 195 I N 2.375 122.915 120.570 -0.051 0.000 2.845 195 I HA -0.058 4.112 4.170 -0.000 0.000 0.296 195 I C 1.704 177.806 176.117 -0.024 0.000 1.216 195 I CA 1.375 62.656 61.300 -0.032 0.000 1.438 195 I CB -0.573 37.410 38.000 -0.028 0.000 1.342 195 I HN 0.750 nan 8.210 nan 0.000 0.577 196 G N 4.706 113.496 108.800 -0.017 0.000 2.176 196 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 196 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 196 G C 0.201 175.093 174.900 -0.012 0.000 0.979 196 G CA -0.370 44.722 45.100 -0.013 0.000 0.641 196 G HN 0.546 nan 8.290 nan 0.000 0.530 197 K N 0.917 121.309 120.400 -0.014 0.000 2.265 197 K HA 0.696 5.016 4.320 -0.000 0.000 0.267 197 K C 0.375 176.975 176.600 -0.001 0.000 0.994 197 K CA 0.209 56.490 56.287 -0.010 0.000 0.860 197 K CB 1.670 34.161 32.500 -0.016 0.000 1.099 197 K HN 0.518 nan 8.250 nan 0.000 0.448 198 A N 3.408 126.230 122.820 0.004 0.000 2.340 198 A HA 0.261 4.581 4.320 -0.000 0.000 0.268 198 A C -0.056 177.538 177.584 0.016 0.000 1.100 198 A CA -0.340 51.705 52.037 0.013 0.000 0.803 198 A CB 0.492 19.498 19.000 0.010 0.000 1.043 198 A HN 0.649 nan 8.150 nan 0.000 0.488 199 K N 2.986 123.403 120.400 0.028 0.000 2.206 199 K HA 0.454 4.773 4.320 -0.000 0.000 0.264 199 K C -0.944 175.676 176.600 0.033 0.000 0.967 199 K CA -0.457 55.850 56.287 0.035 0.000 0.844 199 K CB 0.646 33.179 32.500 0.056 0.000 1.099 199 K HN 0.681 nan 8.250 nan 0.000 0.441 200 I N 5.324 125.911 120.570 0.028 0.000 2.494 200 I HA -0.033 4.137 4.170 -0.000 0.000 0.289 200 I C 1.239 177.377 176.117 0.035 0.000 1.106 200 I CA 0.067 61.381 61.300 0.023 0.000 1.369 200 I CB 0.730 38.741 38.000 0.019 0.000 1.410 200 I HN 0.673 nan 8.210 nan 0.000 0.523 201 E N 5.815 126.033 120.200 0.031 0.000 2.358 201 E HA -0.030 4.319 4.350 -0.000 0.000 0.195 201 E C 0.696 177.325 176.600 0.049 0.000 1.010 201 E CA 0.492 56.925 56.400 0.056 0.000 0.856 201 E CB 0.305 30.039 29.700 0.055 0.000 0.795 201 E HN 0.536 nan 8.360 nan 0.000 0.504 202 R N 0.972 121.488 120.500 0.026 0.000 2.508 202 R HA 0.067 4.407 4.340 -0.000 0.000 0.283 202 R C -0.886 175.424 176.300 0.016 0.000 1.120 202 R CA -0.501 55.613 56.100 0.022 0.000 0.958 202 R CB 1.072 31.380 30.300 0.012 0.000 1.215 202 R HN -0.236 nan 8.270 nan 0.000 0.427 203 Q N 1.425 121.236 119.800 0.018 0.000 2.361 203 Q HA 0.402 4.742 4.340 -0.000 0.000 0.276 203 Q C 0.069 176.076 176.000 0.012 0.000 1.022 203 Q CA 0.909 56.722 55.803 0.017 0.000 0.898 203 Q CB 1.585 30.334 28.738 0.018 0.000 1.246 203 Q HN 0.888 nan 8.270 nan 0.000 0.410 204 G N -0.546 108.266 108.800 0.020 0.000 2.466 204 G HA2 0.397 4.356 3.960 -0.000 0.000 0.291 204 G HA3 0.397 4.356 3.960 -0.000 0.000 0.291 204 G C -0.333 174.604 174.900 0.061 0.000 1.460 204 G CA -0.042 45.072 45.100 0.024 0.000 0.791 204 G HN 0.471 nan 8.290 nan 0.000 0.505 205 T N -3.417 111.206 114.554 0.116 0.000 3.080 205 T HA 0.223 4.573 4.350 -0.000 0.000 0.280 205 T C 1.059 175.916 174.700 0.262 0.000 0.926 205 T CA 0.426 62.634 62.100 0.181 0.000 0.883 205 T CB 0.217 69.194 68.868 0.183 0.000 1.194 205 T HN 0.385 nan 8.240 nan 0.000 0.541 206 H N 1.008 120.062 119.070 -0.027 0.000 2.406 206 H HA 0.604 5.160 4.556 -0.000 0.000 0.304 206 H C 0.398 175.672 175.328 -0.089 0.000 1.042 206 H CA -0.180 55.824 56.048 -0.073 0.000 1.360 206 H CB 0.611 30.310 29.762 -0.105 0.000 1.448 206 H HN 0.429 nan 8.280 nan 0.000 0.553 207 I N 0.179 120.804 120.570 0.093 0.000 2.802 207 I HA 0.297 4.467 4.170 -0.000 0.000 0.298 207 I C -0.998 175.156 176.117 0.061 0.000 1.176 207 I CA -0.611 60.724 61.300 0.058 0.000 1.025 207 I CB 2.179 40.187 38.000 0.014 0.000 1.243 207 I HN -0.051 nan 8.210 nan 0.000 0.424 208 T N 5.993 120.590 114.554 0.072 0.000 2.767 208 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 208 T C -0.614 174.108 174.700 0.037 0.000 0.963 208 T CA -0.362 61.767 62.100 0.048 0.000 1.019 208 T CB 1.193 70.089 68.868 0.046 0.000 0.923 208 T HN 0.282 nan 8.240 nan 0.000 0.468 209 V N 4.376 124.301 119.914 0.018 0.000 2.409 209 V HA 0.500 4.619 4.120 -0.000 0.000 0.291 209 V C -0.186 175.906 176.094 -0.002 0.000 1.020 209 V CA -0.779 61.526 62.300 0.008 0.000 0.848 209 V CB 1.708 33.528 31.823 -0.004 0.000 0.990 209 V HN 0.674 nan 8.190 nan 0.000 0.430 210 V N 3.714 123.631 119.914 0.006 0.000 2.555 210 V HA 0.869 4.989 4.120 -0.000 0.000 0.302 210 V C -0.007 176.092 176.094 0.009 0.000 1.038 210 V CA -0.038 62.266 62.300 0.007 0.000 0.887 210 V CB 1.948 33.784 31.823 0.023 0.000 0.991 210 V HN 0.975 nan 8.190 nan 0.000 0.434 211 S N 2.483 118.184 115.700 0.003 0.000 2.636 211 S HA 0.771 5.241 4.470 -0.000 0.000 0.268 211 S C -1.623 173.009 174.600 0.053 0.000 1.159 211 S CA -0.430 57.775 58.200 0.008 0.000 0.815 211 S CB 1.803 64.952 63.200 -0.086 0.000 1.130 211 S HN 1.297 nan 8.310 nan 0.000 0.471 212 H N -0.552 118.468 119.070 -0.083 0.000 3.042 212 H HA 0.815 5.371 4.556 -0.000 0.000 0.346 212 H C -0.007 175.294 175.328 -0.045 0.000 1.294 212 H CA 0.077 56.092 56.048 -0.055 0.000 1.141 212 H CB 0.827 30.577 29.762 -0.019 0.000 1.872 212 H HN 0.844 nan 8.280 nan 0.000 0.541 213 S N -0.099 115.600 115.700 -0.002 0.000 2.962 213 S HA -0.381 4.088 4.470 -0.000 0.000 0.632 213 S C 1.828 176.411 174.600 -0.028 0.000 3.058 213 S CA 1.554 59.758 58.200 0.006 0.000 3.371 213 S CB -0.723 62.454 63.200 -0.038 0.000 0.324 213 S HN 1.108 nan 8.310 nan 0.000 1.722 214 R N 1.984 122.499 120.500 0.025 0.000 2.140 214 R HA -0.139 4.201 4.340 -0.000 0.000 0.250 214 R C -1.072 175.128 176.300 -0.168 0.000 1.150 214 R CA 2.607 58.739 56.100 0.054 0.000 0.966 214 R CB -1.285 29.030 30.300 0.025 0.000 0.869 214 R HN 0.467 nan 8.270 nan 0.000 0.445 215 P HA -0.082 nan 4.420 nan 0.000 0.225 215 P C 1.107 178.227 177.300 -0.299 0.000 1.148 215 P CA 0.698 63.718 63.100 -0.134 0.000 0.779 215 P CB 0.075 31.726 31.700 -0.083 0.000 0.780 216 V N 0.232 119.823 119.914 -0.539 0.000 2.287 216 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 216 V C 2.625 178.195 176.094 -0.873 0.000 1.053 216 V CA 2.586 64.412 62.300 -0.791 0.000 1.027 216 V CB -1.805 29.314 31.823 -1.174 0.000 0.646 216 V HN 0.178 nan 8.190 nan 0.000 0.447 217 G N -0.801 107.436 108.800 -0.938 0.000 2.556 217 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 217 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 217 G C 1.268 176.057 174.900 -0.184 0.000 1.156 217 G CA 1.597 46.557 45.100 -0.233 0.000 0.766 217 G HN 0.687 nan 8.290 nan 0.000 0.583 218 H N -0.973 118.054 119.070 -0.072 0.000 2.423 218 H HA -0.032 4.524 4.556 -0.000 0.000 0.297 218 H C 2.716 178.004 175.328 -0.067 0.000 1.075 218 H CA 0.807 56.827 56.048 -0.046 0.000 1.342 218 H CB -0.129 29.606 29.762 -0.044 0.000 1.395 218 H HN 0.389 nan 8.280 nan 0.000 0.530 219 C N 0.530 119.812 119.300 -0.029 0.000 2.436 219 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 219 C C 2.658 177.622 174.990 -0.043 0.000 1.241 219 C CA 0.850 59.838 59.018 -0.051 0.000 1.721 219 C CB -0.962 26.712 27.740 -0.111 0.000 2.043 219 C HN 0.493 nan 8.230 nan 0.000 0.472 220 L N 0.558 121.734 121.223 -0.078 0.000 2.127 220 L HA -0.186 4.153 4.340 -0.000 0.000 0.211 220 L C 2.469 179.353 176.870 0.023 0.000 1.089 220 L CA 1.594 56.422 54.840 -0.020 0.000 0.757 220 L CB -0.833 41.229 42.059 0.005 0.000 0.899 220 L HN 0.433 nan 8.230 nan 0.000 0.434 221 E N -0.039 120.187 120.200 0.044 0.000 2.268 221 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 221 E C 2.154 178.781 176.600 0.044 0.000 0.995 221 E CA 0.831 57.269 56.400 0.063 0.000 0.836 221 E CB 0.074 29.838 29.700 0.108 0.000 0.763 221 E HN 0.530 nan 8.360 nan 0.000 0.491 222 A N 0.462 123.301 122.820 0.032 0.000 1.956 222 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 222 A C 2.246 179.833 177.584 0.004 0.000 1.188 222 A CA 0.841 52.890 52.037 0.020 0.000 0.675 222 A CB -0.201 18.811 19.000 0.019 0.000 0.845 222 A HN 0.280 nan 8.150 nan 0.000 0.455 223 A N 0.246 123.064 122.820 -0.002 0.000 2.019 223 A HA 0.174 4.493 4.320 -0.000 0.000 0.219 223 A C 2.392 179.968 177.584 -0.013 0.000 1.164 223 A CA 1.909 53.937 52.037 -0.015 0.000 0.644 223 A CB -0.842 18.148 19.000 -0.017 0.000 0.805 223 A HN 0.932 nan 8.150 nan 0.000 0.449 224 A N -0.338 122.483 122.820 0.002 0.000 1.851 224 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 224 A C 2.192 179.774 177.584 -0.003 0.000 1.195 224 A CA 1.956 53.995 52.037 0.005 0.000 0.622 224 A CB -1.146 17.865 19.000 0.019 0.000 0.831 224 A HN 0.471 nan 8.150 nan 0.000 0.444 225 V N -0.260 119.654 119.914 0.001 0.000 2.469 225 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 225 V C 2.472 178.559 176.094 -0.012 0.000 1.064 225 V CA 1.935 64.235 62.300 -0.001 0.000 1.066 225 V CB -0.643 31.184 31.823 0.006 0.000 0.667 225 V HN 0.532 nan 8.190 nan 0.000 0.461 226 L N 0.244 121.455 121.223 -0.021 0.000 2.249 226 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 226 L C 2.598 179.435 176.870 -0.055 0.000 1.090 226 L CA 1.256 56.075 54.840 -0.036 0.000 0.802 226 L CB -0.239 41.795 42.059 -0.041 0.000 0.947 226 L HN 0.543 nan 8.230 nan 0.000 0.453 227 S N -1.003 114.663 115.700 -0.056 0.000 2.453 227 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 227 S C 1.716 176.285 174.600 -0.052 0.000 1.005 227 S CA 0.530 58.686 58.200 -0.073 0.000 0.949 227 S CB -0.232 62.928 63.200 -0.066 0.000 0.774 227 S HN 0.272 nan 8.310 nan 0.000 0.510 228 K N 0.915 121.296 120.400 -0.033 0.000 2.611 228 K HA 0.094 4.413 4.320 -0.000 0.000 0.193 228 K C 0.337 176.923 176.600 -0.023 0.000 1.026 228 K CA 0.584 56.858 56.287 -0.022 0.000 1.063 228 K CB -0.022 32.471 32.500 -0.013 0.000 0.839 228 K HN 0.636 nan 8.250 nan 0.000 0.505 229 E N -1.169 119.011 120.200 -0.033 0.000 2.846 229 E HA 0.103 4.453 4.350 -0.000 0.000 0.211 229 E C 0.449 177.027 176.600 -0.037 0.000 0.975 229 E CA 0.081 56.464 56.400 -0.028 0.000 1.211 229 E CB 1.289 30.974 29.700 -0.025 0.000 1.052 229 E HN 0.316 nan 8.360 nan 0.000 0.487 230 G N 1.176 109.941 108.800 -0.057 0.000 2.179 230 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 230 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 230 G C 0.426 175.206 174.900 -0.200 0.000 0.977 230 G CA 0.226 45.278 45.100 -0.079 0.000 0.641 230 G HN 0.185 nan 8.290 nan 0.000 0.533 231 V N 1.950 121.748 119.914 -0.194 0.000 2.387 231 V HA 0.355 4.475 4.120 -0.000 0.000 0.260 231 V C 0.098 175.972 176.094 -0.367 0.000 1.054 231 V CA -0.375 61.743 62.300 -0.303 0.000 0.967 231 V CB 1.307 33.057 31.823 -0.122 0.000 1.036 231 V HN 0.260 nan 8.190 nan 0.000 0.481 232 E N 3.542 123.336 120.200 -0.678 0.000 1.941 232 E HA 0.228 4.578 4.350 -0.000 0.000 0.275 232 E C -0.172 176.339 176.600 -0.149 0.000 1.113 232 E CA -0.169 56.019 56.400 -0.353 0.000 0.878 232 E CB 0.778 30.286 29.700 -0.320 0.000 1.070 232 E HN 0.661 nan 8.360 nan 0.000 0.399 233 C N 1.933 121.182 119.300 -0.085 0.000 2.604 233 C HA 0.200 4.660 4.460 -0.000 0.000 0.396 233 C C 1.185 176.170 174.990 -0.009 0.000 1.282 233 C CA -0.528 58.473 59.018 -0.029 0.000 2.292 233 C CB -0.019 27.704 27.740 -0.029 0.000 2.633 233 C HN 0.648 nan 8.230 nan 0.000 0.620 234 E N 1.011 121.216 120.200 0.008 0.000 2.400 234 E HA 0.355 4.704 4.350 -0.000 0.000 0.232 234 E C -0.818 175.782 176.600 -0.000 0.000 0.988 234 E CA -0.197 56.209 56.400 0.009 0.000 0.823 234 E CB 0.342 30.055 29.700 0.021 0.000 1.246 234 E HN 0.550 nan 8.360 nan 0.000 0.441 235 V N 5.162 125.069 119.914 -0.013 0.000 2.493 235 V HA 0.038 4.158 4.120 -0.000 0.000 0.292 235 V C 0.526 176.603 176.094 -0.029 0.000 1.016 235 V CA 0.462 62.743 62.300 -0.033 0.000 1.097 235 V CB 0.072 31.860 31.823 -0.058 0.000 0.947 235 V HN 0.588 nan 8.190 nan 0.000 0.479 236 I N 4.835 125.387 120.570 -0.030 0.000 2.404 236 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 236 I C 0.277 176.376 176.117 -0.030 0.000 0.992 236 I CA -0.183 61.107 61.300 -0.017 0.000 1.149 236 I CB 1.486 39.484 38.000 -0.002 0.000 1.315 236 I HN 0.690 nan 8.210 nan 0.000 0.446 237 N N 6.611 125.302 118.700 -0.014 0.000 2.457 237 N HA 0.263 5.003 4.740 -0.000 0.000 0.250 237 N C 0.842 176.369 175.510 0.029 0.000 0.982 237 N CA -0.511 52.533 53.050 -0.010 0.000 0.941 237 N CB 0.991 39.490 38.487 0.020 0.000 1.120 237 N HN 0.687 nan 8.380 nan 0.000 0.505 238 M N 2.573 122.196 119.600 0.038 0.000 2.080 238 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 238 M C 1.324 177.645 176.300 0.036 0.000 1.068 238 M CA 1.764 57.086 55.300 0.036 0.000 1.109 238 M CB -0.183 32.440 32.600 0.039 0.000 1.342 238 M HN 0.727 nan 8.290 nan 0.000 0.405 239 R N -2.293 118.244 120.500 0.063 0.000 1.384 239 R HA -0.175 4.164 4.340 -0.000 0.000 0.053 239 R C 0.059 176.377 176.300 0.030 0.000 0.951 239 R CA 1.911 58.047 56.100 0.060 0.000 1.970 239 R CB -1.902 28.426 30.300 0.046 0.000 0.294 239 R HN 0.330 nan 8.270 nan 0.000 0.723 240 T N 1.224 115.782 114.554 0.008 0.000 2.795 240 T HA 0.392 4.742 4.350 -0.000 0.000 0.282 240 T C 1.117 175.796 174.700 -0.035 0.000 0.980 240 T CA -0.604 61.490 62.100 -0.009 0.000 1.012 240 T CB 1.593 70.457 68.868 -0.007 0.000 0.936 240 T HN 0.109 nan 8.240 nan 0.000 0.457 241 I N 1.565 122.104 120.570 -0.052 0.000 2.585 241 I HA 0.189 4.359 4.170 -0.000 0.000 0.254 241 I C 1.166 177.266 176.117 -0.028 0.000 1.129 241 I CA 1.007 62.259 61.300 -0.080 0.000 1.455 241 I CB -0.271 37.669 38.000 -0.100 0.000 1.111 241 I HN 0.521 nan 8.210 nan 0.000 0.433 242 R N 2.139 122.635 120.500 -0.007 0.000 2.508 242 R HA 0.288 4.628 4.340 -0.000 0.000 0.283 242 R C -2.947 173.355 176.300 0.004 0.000 1.120 242 R CA -1.243 54.859 56.100 0.005 0.000 0.958 242 R CB 2.505 32.819 30.300 0.023 0.000 1.215 242 R HN -0.208 nan 8.270 nan 0.000 0.427 243 P HA 0.142 nan 4.420 nan 0.000 0.280 243 P C -0.018 177.278 177.300 -0.007 0.000 1.386 243 P CA -0.396 62.701 63.100 -0.005 0.000 0.899 243 P CB 0.675 32.371 31.700 -0.007 0.000 1.098 244 M N 1.115 120.710 119.600 -0.008 0.000 2.250 244 M HA 0.161 4.641 4.480 -0.000 0.000 0.337 244 M C 0.221 176.517 176.300 -0.007 0.000 1.161 244 M CA 0.524 55.818 55.300 -0.010 0.000 1.088 244 M CB 0.106 32.698 32.600 -0.013 0.000 1.639 244 M HN 0.048 nan 8.290 nan 0.000 0.447 245 D N 3.929 124.326 120.400 -0.006 0.000 2.489 245 D HA 0.038 4.678 4.640 -0.000 0.000 0.237 245 D C 0.485 176.782 176.300 -0.004 0.000 1.212 245 D CA 0.068 54.065 54.000 -0.005 0.000 1.058 245 D CB 0.358 41.156 40.800 -0.004 0.000 1.098 245 D HN 0.775 nan 8.370 nan 0.000 0.509 246 M N 2.356 121.953 119.600 -0.005 0.000 2.200 246 M HA -0.049 4.430 4.480 -0.000 0.000 0.265 246 M C 1.640 177.935 176.300 -0.008 0.000 1.066 246 M CA 1.379 56.677 55.300 -0.003 0.000 1.127 246 M CB -0.047 32.553 32.600 -0.001 0.000 1.379 246 M HN 0.255 nan 8.290 nan 0.000 0.420 247 E N -1.033 119.160 120.200 -0.012 0.000 2.049 247 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 247 E C 1.780 178.366 176.600 -0.023 0.000 1.007 247 E CA 2.078 58.466 56.400 -0.020 0.000 0.809 247 E CB -0.310 29.379 29.700 -0.018 0.000 0.749 247 E HN 0.500 nan 8.360 nan 0.000 0.450 248 T N 1.236 115.781 114.554 -0.016 0.000 2.649 248 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 248 T C 1.905 176.596 174.700 -0.015 0.000 1.036 248 T CA 1.639 63.731 62.100 -0.013 0.000 1.157 248 T CB -0.300 68.564 68.868 -0.005 0.000 0.861 248 T HN 0.141 nan 8.240 nan 0.000 0.445 249 I N 0.542 121.105 120.570 -0.011 0.000 2.233 249 I HA -0.114 4.056 4.170 -0.000 0.000 0.243 249 I C 2.648 178.752 176.117 -0.021 0.000 1.093 249 I CA 1.222 62.518 61.300 -0.008 0.000 1.380 249 I CB -0.436 37.565 38.000 0.003 0.000 1.067 249 I HN 0.299 nan 8.210 nan 0.000 0.413 250 E N 1.350 121.531 120.200 -0.031 0.000 2.049 250 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 250 E C 2.355 178.888 176.600 -0.111 0.000 1.007 250 E CA 1.570 57.933 56.400 -0.062 0.000 0.809 250 E CB -0.406 29.257 29.700 -0.061 0.000 0.749 250 E HN 0.538 nan 8.360 nan 0.000 0.450 251 A N 1.392 124.154 122.820 -0.097 0.000 1.881 251 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 251 A C 2.358 179.890 177.584 -0.087 0.000 1.215 251 A CA 2.509 54.484 52.037 -0.104 0.000 0.648 251 A CB -1.095 17.867 19.000 -0.062 0.000 0.832 251 A HN 0.286 nan 8.150 nan 0.000 0.455 252 S N -1.124 114.549 115.700 -0.045 0.000 2.383 252 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 252 S C 1.863 176.458 174.600 -0.009 0.000 1.030 252 S CA 1.632 59.822 58.200 -0.017 0.000 1.002 252 S CB -0.544 62.656 63.200 -0.001 0.000 0.829 252 S HN 0.315 nan 8.310 nan 0.000 0.467 253 V N 2.050 121.949 119.914 -0.024 0.000 2.358 253 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 253 V C 2.418 178.498 176.094 -0.024 0.000 1.047 253 V CA 1.999 64.297 62.300 -0.004 0.000 1.035 253 V CB -0.577 31.246 31.823 -0.000 0.000 0.658 253 V HN 0.554 nan 8.190 nan 0.000 0.452 254 M N -0.575 118.917 119.600 -0.180 0.000 2.358 254 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 254 M C 2.233 178.521 176.300 -0.019 0.000 1.064 254 M CA 1.490 56.572 55.300 -0.363 0.000 1.093 254 M CB -0.371 31.694 32.600 -0.891 0.000 1.401 254 M HN 0.234 nan 8.290 nan 0.000 0.440 255 K N 0.110 120.505 120.400 -0.008 0.000 2.211 255 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 255 K C 1.878 178.528 176.600 0.084 0.000 1.052 255 K CA 1.726 58.042 56.287 0.048 0.000 0.973 255 K CB 0.167 32.682 32.500 0.026 0.000 0.766 255 K HN 0.367 nan 8.250 nan 0.000 0.466 256 T N -2.903 111.707 114.554 0.094 0.000 3.015 256 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 256 T C 0.445 175.291 174.700 0.244 0.000 1.057 256 T CA 0.782 62.963 62.100 0.135 0.000 1.066 256 T CB -0.158 68.781 68.868 0.119 0.000 0.959 256 T HN 0.466 nan 8.240 nan 0.000 0.488 257 N N -0.249 118.561 118.700 0.184 0.000 2.965 257 N HA -0.160 4.580 4.740 -0.000 0.000 0.232 257 N C -0.971 174.472 175.510 -0.112 0.000 0.913 257 N CA 1.123 54.225 53.050 0.087 0.000 0.981 257 N CB -1.313 37.207 38.487 0.055 0.000 1.077 257 N HN 0.604 nan 8.380 nan 0.000 0.589 258 H N -0.483 118.600 119.070 0.021 0.000 2.851 258 H HA 0.779 5.335 4.556 -0.000 0.000 0.372 258 H C -1.015 174.327 175.328 0.023 0.000 1.158 258 H CA -0.657 55.400 56.048 0.015 0.000 1.159 258 H CB 1.856 31.625 29.762 0.012 0.000 1.757 258 H HN 0.127 nan 8.280 nan 0.000 0.546 259 L N 1.758 123.056 121.223 0.126 0.000 2.455 259 L HA 0.752 5.092 4.340 -0.000 0.000 0.264 259 L C -1.761 175.152 176.870 0.073 0.000 0.968 259 L CA -0.561 54.331 54.840 0.087 0.000 0.827 259 L CB 1.987 44.084 42.059 0.065 0.000 1.317 259 L HN 0.513 nan 8.230 nan 0.000 0.407 260 V N 2.439 122.389 119.914 0.059 0.000 2.709 260 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 260 V C -0.360 175.758 176.094 0.040 0.000 1.062 260 V CA -0.142 62.188 62.300 0.050 0.000 0.901 260 V CB 2.529 34.380 31.823 0.046 0.000 1.003 260 V HN 0.922 nan 8.190 nan 0.000 0.425 261 T N 1.327 115.906 114.554 0.041 0.000 2.855 261 T HA 0.807 5.157 4.350 -0.000 0.000 0.281 261 T C -0.834 173.887 174.700 0.035 0.000 1.007 261 T CA -0.755 61.368 62.100 0.039 0.000 1.009 261 T CB 1.742 70.638 68.868 0.047 0.000 0.983 261 T HN 0.339 nan 8.240 nan 0.000 0.455 262 V N 3.504 123.434 119.914 0.027 0.000 2.409 262 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 262 V C -0.222 175.872 176.094 0.001 0.000 1.017 262 V CA -0.746 61.559 62.300 0.009 0.000 0.841 262 V CB 0.968 32.784 31.823 -0.012 0.000 1.003 262 V HN 1.097 nan 8.190 nan 0.000 0.426 263 E N 2.979 123.181 120.200 0.004 0.000 2.343 263 E HA 0.660 5.010 4.350 -0.000 0.000 0.270 263 E C 0.752 177.311 176.600 -0.069 0.000 0.895 263 E CA -0.451 55.935 56.400 -0.022 0.000 0.767 263 E CB 2.252 32.031 29.700 0.130 0.000 1.248 263 E HN 0.429 nan 8.360 nan 0.000 0.440 264 G N 2.229 110.937 108.800 -0.152 0.000 2.408 264 G HA2 0.050 4.010 3.960 -0.000 0.000 0.215 264 G HA3 0.050 4.010 3.960 -0.000 0.000 0.215 264 G C 0.737 175.555 174.900 -0.137 0.000 1.156 264 G CA 0.426 45.447 45.100 -0.131 0.000 0.793 264 G HN 0.601 nan 8.290 nan 0.000 0.535 265 G N -1.186 107.526 108.800 -0.147 0.000 2.570 265 G HA2 0.337 4.297 3.960 -0.000 0.000 0.276 265 G HA3 0.337 4.297 3.960 -0.000 0.000 0.276 265 G C -0.060 174.755 174.900 -0.142 0.000 1.346 265 G CA -0.797 44.141 45.100 -0.270 0.000 1.034 265 G HN 0.084 nan 8.290 nan 0.000 0.512 266 W N 0.017 121.265 121.300 -0.086 0.000 2.123 266 W HA 0.208 4.867 4.660 -0.000 0.000 0.351 266 W C -1.217 175.288 176.519 -0.024 0.000 1.292 266 W CA -1.579 55.732 57.345 -0.057 0.000 1.263 266 W CB 0.114 29.537 29.460 -0.061 0.000 1.165 266 W HN 0.320 nan 8.180 nan 0.000 0.590 267 P HA -0.096 nan 4.420 nan 0.000 0.214 267 P C -0.122 177.212 177.300 0.058 0.000 1.167 267 P CA 1.435 64.598 63.100 0.106 0.000 0.882 267 P CB 0.204 31.939 31.700 0.058 0.000 0.777 268 Q N -0.141 119.678 119.800 0.032 0.000 2.296 268 Q HA 0.245 4.585 4.340 -0.000 0.000 0.262 268 Q C -0.491 175.525 176.000 0.028 0.000 0.981 268 Q CA -0.389 55.323 55.803 -0.152 0.000 0.905 268 Q CB -0.007 28.590 28.738 -0.235 0.000 1.186 268 Q HN 0.115 nan 8.270 nan 0.000 0.399 269 F N -0.370 119.616 119.950 0.060 0.000 2.965 269 F HA -0.223 4.303 4.527 -0.000 0.000 0.287 269 F C 0.807 176.659 175.800 0.086 0.000 0.790 269 F CA 0.738 58.773 58.000 0.058 0.000 1.279 269 F CB -1.887 37.138 39.000 0.041 0.000 1.409 269 F HN 0.704 nan 8.300 nan 0.000 0.446 270 G N -0.295 108.609 108.800 0.174 0.000 2.557 270 G HA2 0.491 4.451 3.960 -0.000 0.000 0.302 270 G HA3 0.491 4.451 3.960 -0.000 0.000 0.302 270 G C 0.804 175.768 174.900 0.107 0.000 1.311 270 G CA -0.155 45.035 45.100 0.149 0.000 1.030 270 G HN 0.038 nan 8.290 nan 0.000 0.509 271 V N 1.057 121.021 119.914 0.084 0.000 2.282 271 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 271 V C 3.104 179.230 176.094 0.053 0.000 1.057 271 V CA 2.693 65.023 62.300 0.050 0.000 1.032 271 V CB -1.268 30.559 31.823 0.006 0.000 0.645 271 V HN 0.853 nan 8.190 nan 0.000 0.447 272 G N -0.406 108.430 108.800 0.061 0.000 2.587 272 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 272 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 272 G C 1.797 176.721 174.900 0.038 0.000 1.240 272 G CA 1.933 47.062 45.100 0.049 0.000 0.794 272 G HN 0.691 nan 8.290 nan 0.000 0.580 273 A N 0.979 123.816 122.820 0.029 0.000 1.913 273 A HA -0.385 3.935 4.320 -0.000 0.000 0.236 273 A C 2.188 179.792 177.584 0.034 0.000 1.760 273 A CA 3.197 55.244 52.037 0.017 0.000 0.740 273 A CB -0.967 18.041 19.000 0.013 0.000 0.847 273 A HN 0.551 nan 8.150 nan 0.000 0.508 274 E N -0.010 120.220 120.200 0.051 0.000 2.051 274 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 274 E C 1.803 178.425 176.600 0.036 0.000 0.991 274 E CA 1.670 58.101 56.400 0.051 0.000 0.799 274 E CB -0.439 29.296 29.700 0.058 0.000 0.748 274 E HN 0.664 nan 8.360 nan 0.000 0.449 275 I N 0.165 120.755 120.570 0.034 0.000 2.264 275 I HA -0.348 3.822 4.170 -0.000 0.000 0.248 275 I C 2.324 178.462 176.117 0.036 0.000 1.111 275 I CA 0.980 62.299 61.300 0.032 0.000 1.382 275 I CB -0.537 37.483 38.000 0.033 0.000 1.060 275 I HN 0.293 nan 8.210 nan 0.000 0.418 276 C N 0.841 120.163 119.300 0.036 0.000 2.453 276 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 276 C C 3.260 178.269 174.990 0.031 0.000 1.262 276 C CA 0.913 59.955 59.018 0.041 0.000 1.718 276 C CB -1.136 26.625 27.740 0.034 0.000 2.031 276 C HN 0.605 nan 8.230 nan 0.000 0.480 277 A N 0.419 123.250 122.820 0.018 0.000 1.883 277 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 277 A C 2.273 179.857 177.584 -0.000 0.000 1.186 277 A CA 1.498 53.536 52.037 0.002 0.000 0.624 277 A CB -0.524 18.482 19.000 0.009 0.000 0.822 277 A HN 0.544 nan 8.150 nan 0.000 0.444 278 R N -0.701 119.808 120.500 0.014 0.000 2.096 278 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 278 R C 1.947 178.262 176.300 0.025 0.000 1.127 278 R CA 1.008 57.116 56.100 0.014 0.000 0.968 278 R CB -0.619 29.691 30.300 0.017 0.000 0.861 278 R HN 0.494 nan 8.270 nan 0.000 0.440 279 I N 0.734 121.331 120.570 0.045 0.000 2.202 279 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 279 I C 2.435 178.630 176.117 0.130 0.000 1.091 279 I CA 1.058 62.409 61.300 0.084 0.000 1.368 279 I CB -0.724 37.336 38.000 0.099 0.000 1.058 279 I HN 0.148 nan 8.210 nan 0.000 0.410 280 M N 0.385 120.035 119.600 0.083 0.000 2.159 280 M HA -0.228 4.252 4.480 -0.000 0.000 0.263 280 M C 1.929 178.119 176.300 -0.183 0.000 1.063 280 M CA 1.804 57.057 55.300 -0.077 0.000 1.110 280 M CB -0.189 32.289 32.600 -0.202 0.000 1.374 280 M HN 0.136 nan 8.290 nan 0.000 0.411 281 E N 0.050 120.199 120.200 -0.084 0.000 2.274 281 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 281 E C 1.005 177.593 176.600 -0.020 0.000 0.996 281 E CA 0.453 56.808 56.400 -0.074 0.000 0.840 281 E CB 0.094 29.768 29.700 -0.042 0.000 0.772 281 E HN 0.660 nan 8.360 nan 0.000 0.491 282 G N 0.708 109.525 108.800 0.028 0.000 2.795 282 G HA2 0.151 4.111 3.960 -0.000 0.000 0.267 282 G HA3 0.151 4.111 3.960 -0.000 0.000 0.267 282 G C -1.907 173.053 174.900 0.099 0.000 1.362 282 G CA -0.811 44.318 45.100 0.047 0.000 1.048 282 G HN -0.151 nan 8.290 nan 0.000 0.547 283 P HA -0.066 nan 4.420 nan 0.000 0.218 283 P C 1.747 179.136 177.300 0.149 0.000 1.149 283 P CA 1.697 64.860 63.100 0.104 0.000 0.817 283 P CB 0.064 31.785 31.700 0.036 0.000 0.785 284 A N -0.614 122.260 122.820 0.090 0.000 2.067 284 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 284 A C 1.990 179.719 177.584 0.240 0.000 1.158 284 A CA 0.769 52.843 52.037 0.063 0.000 0.661 284 A CB -1.780 17.228 19.000 0.013 0.000 0.801 284 A HN 0.113 nan 8.150 nan 0.000 0.452 285 F N 1.835 121.851 119.950 0.110 0.000 2.154 285 F HA -0.199 4.327 4.527 -0.000 0.000 0.301 285 F C 1.510 177.374 175.800 0.106 0.000 1.087 285 F CA 1.902 59.953 58.000 0.086 0.000 1.274 285 F CB -0.212 38.819 39.000 0.052 0.000 1.009 285 F HN 0.247 nan 8.300 nan 0.000 0.485 286 N N -0.430 118.300 118.700 0.050 0.000 2.521 286 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 286 N C 0.951 176.365 175.510 -0.161 0.000 1.146 286 N CA 0.610 53.575 53.050 -0.141 0.000 0.893 286 N CB -0.524 37.929 38.487 -0.058 0.000 0.975 286 N HN 0.347 nan 8.380 nan 0.000 0.451 287 F N -0.196 119.655 119.950 -0.166 0.000 2.695 287 F HA 0.222 4.749 4.527 -0.000 0.000 0.303 287 F C 0.555 176.245 175.800 -0.184 0.000 1.091 287 F CA -0.642 57.280 58.000 -0.131 0.000 1.300 287 F CB 0.456 39.415 39.000 -0.067 0.000 1.071 287 F HN -0.086 nan 8.300 nan 0.000 0.578 288 L N 0.728 121.878 121.223 -0.121 0.000 2.326 288 L HA 0.206 4.546 4.340 -0.000 0.000 0.278 288 L C 0.571 177.261 176.870 -0.300 0.000 1.092 288 L CA 0.439 55.154 54.840 -0.209 0.000 0.810 288 L CB 0.625 42.537 42.059 -0.244 0.000 1.153 288 L HN -0.060 nan 8.230 nan 0.000 0.439 289 D N 2.637 122.788 120.400 -0.415 0.000 2.441 289 D HA 0.412 5.052 4.640 -0.000 0.000 0.210 289 D C -0.291 175.824 176.300 -0.307 0.000 1.102 289 D CA 0.470 54.230 54.000 -0.400 0.000 0.840 289 D CB 0.864 41.364 40.800 -0.501 0.000 0.990 289 D HN 0.508 nan 8.370 nan 0.000 0.505 290 A N 0.882 123.533 122.820 -0.281 0.000 2.604 290 A HA 0.553 4.873 4.320 -0.000 0.000 0.295 290 A C -2.668 174.874 177.584 -0.071 0.000 1.067 290 A CA -1.125 50.840 52.037 -0.121 0.000 0.683 290 A CB 1.031 20.012 19.000 -0.032 0.000 1.281 290 A HN -0.228 nan 8.150 nan 0.000 0.407 291 P HA 0.238 nan 4.420 nan 0.000 0.268 291 P C 0.267 177.588 177.300 0.035 0.000 1.189 291 P CA 0.614 63.729 63.100 0.025 0.000 0.771 291 P CB 0.300 32.021 31.700 0.036 0.000 0.822 292 A N 2.062 124.916 122.820 0.057 0.000 2.425 292 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 292 A C 0.347 177.963 177.584 0.053 0.000 1.077 292 A CA -0.189 51.883 52.037 0.059 0.000 0.781 292 A CB -0.046 18.995 19.000 0.068 0.000 1.020 292 A HN 0.460 nan 8.150 nan 0.000 0.494 293 V N -0.190 119.756 119.914 0.053 0.000 2.914 293 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 293 V C -0.260 175.862 176.094 0.047 0.000 1.084 293 V CA -1.189 61.141 62.300 0.050 0.000 0.963 293 V CB 1.663 33.520 31.823 0.056 0.000 1.025 293 V HN 0.913 nan 8.190 nan 0.000 0.432 294 R N 1.579 122.104 120.500 0.042 0.000 2.428 294 R HA 0.811 5.151 4.340 -0.000 0.000 0.294 294 R C -1.363 174.962 176.300 0.041 0.000 1.000 294 R CA -0.665 55.459 56.100 0.039 0.000 0.960 294 R CB 2.090 32.408 30.300 0.030 0.000 1.076 294 R HN 0.666 nan 8.270 nan 0.000 0.475 295 V N 2.840 122.777 119.914 0.038 0.000 2.443 295 V HA 0.356 4.476 4.120 -0.000 0.000 0.293 295 V C 0.071 176.179 176.094 0.023 0.000 1.021 295 V CA -0.485 61.834 62.300 0.032 0.000 0.848 295 V CB 1.600 33.442 31.823 0.032 0.000 0.998 295 V HN 1.037 nan 8.190 nan 0.000 0.424 296 T N 1.542 116.109 114.554 0.021 0.000 2.742 296 T HA 0.772 5.122 4.350 -0.000 0.000 0.282 296 T C 0.423 175.130 174.700 0.012 0.000 1.025 296 T CA -0.270 61.843 62.100 0.022 0.000 1.020 296 T CB 1.530 70.426 68.868 0.046 0.000 1.317 296 T HN 0.817 nan 8.240 nan 0.000 0.538 297 G N -0.282 108.527 108.800 0.015 0.000 2.636 297 G HA2 0.508 4.467 3.960 -0.000 0.000 0.246 297 G HA3 0.508 4.467 3.960 -0.000 0.000 0.246 297 G C 0.242 175.197 174.900 0.091 0.000 1.216 297 G CA -0.353 44.766 45.100 0.031 0.000 0.854 297 G HN 1.087 nan 8.290 nan 0.000 0.572 298 A N -0.050 122.823 122.820 0.089 0.000 2.386 298 A HA 0.384 4.704 4.320 -0.000 0.000 0.248 298 A C 0.526 178.196 177.584 0.144 0.000 1.082 298 A CA -0.280 51.806 52.037 0.081 0.000 0.789 298 A CB 0.500 19.526 19.000 0.043 0.000 1.025 298 A HN 0.536 nan 8.150 nan 0.000 0.490 299 D N 0.819 121.253 120.400 0.056 0.000 3.032 299 D HA 0.314 4.954 4.640 -0.000 0.000 0.241 299 D C -0.081 176.149 176.300 -0.118 0.000 1.196 299 D CA 0.352 54.332 54.000 -0.033 0.000 0.927 299 D CB -0.609 40.157 40.800 -0.057 0.000 1.129 299 D HN 0.452 nan 8.370 nan 0.000 0.458 300 V N -2.044 117.860 119.914 -0.017 0.000 3.102 300 V HA 0.783 4.903 4.120 -0.000 0.000 0.312 300 V C -2.678 173.479 176.094 0.105 0.000 1.135 300 V CA -2.237 60.045 62.300 -0.029 0.000 1.022 300 V CB 1.757 33.592 31.823 0.020 0.000 1.056 300 V HN -0.141 nan 8.190 nan 0.000 0.436 301 P HA 0.340 nan 4.420 nan 0.000 0.272 301 P C -0.601 176.814 177.300 0.191 0.000 1.223 301 P CA -0.360 62.868 63.100 0.215 0.000 0.784 301 P CB 0.403 32.169 31.700 0.110 0.000 0.923 302 M N 4.666 124.385 119.600 0.198 0.000 2.184 302 M HA 0.273 4.753 4.480 -0.000 0.000 0.351 302 M C -2.320 174.045 176.300 0.108 0.000 1.395 302 M CA -2.003 53.373 55.300 0.126 0.000 1.117 302 M CB 0.180 32.828 32.600 0.080 0.000 1.708 302 M HN 0.169 nan 8.290 nan 0.000 0.468 303 P HA 0.052 nan 4.420 nan 0.000 0.275 303 P C -0.721 176.655 177.300 0.127 0.000 1.266 303 P CA -0.014 63.147 63.100 0.103 0.000 0.793 303 P CB 0.530 32.273 31.700 0.071 0.000 1.074 304 Y N 0.960 121.270 120.300 0.017 0.000 2.284 304 Y HA 0.362 4.912 4.550 -0.000 0.000 0.293 304 Y C 1.122 177.027 175.900 0.008 0.000 1.140 304 Y CA 0.613 58.720 58.100 0.012 0.000 1.153 304 Y CB -0.741 37.725 38.460 0.010 0.000 1.114 304 Y HN 0.411 nan 8.280 nan 0.000 0.521 305 A N 3.411 126.234 122.820 0.004 0.000 2.592 305 A HA -0.104 4.216 4.320 -0.000 0.000 0.250 305 A C 1.655 179.143 177.584 -0.160 0.000 1.017 305 A CA 0.390 52.368 52.037 -0.098 0.000 0.794 305 A CB -0.162 18.851 19.000 0.022 0.000 0.917 305 A HN 0.547 nan 8.150 nan 0.000 0.515 306 K N 2.305 122.579 120.400 -0.210 0.000 2.097 306 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 306 K C 1.640 178.187 176.600 -0.088 0.000 1.052 306 K CA 2.401 58.598 56.287 -0.150 0.000 0.932 306 K CB -0.279 32.147 32.500 -0.123 0.000 0.716 306 K HN 0.874 nan 8.250 nan 0.000 0.455 307 I N 0.628 121.160 120.570 -0.063 0.000 2.252 307 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 307 I C 2.086 178.179 176.117 -0.040 0.000 1.102 307 I CA 0.815 62.088 61.300 -0.045 0.000 1.385 307 I CB 0.054 38.035 38.000 -0.032 0.000 1.064 307 I HN 0.126 nan 8.210 nan 0.000 0.414 308 L N 0.495 121.698 121.223 -0.033 0.000 2.046 308 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 308 L C 2.553 179.410 176.870 -0.021 0.000 1.077 308 L CA 1.811 56.640 54.840 -0.018 0.000 0.747 308 L CB -0.771 41.289 42.059 0.002 0.000 0.896 308 L HN 0.375 nan 8.230 nan 0.000 0.432 309 E N 0.381 120.559 120.200 -0.036 0.000 2.072 309 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 309 E C 1.516 178.091 176.600 -0.041 0.000 0.985 309 E CA 1.319 57.698 56.400 -0.036 0.000 0.801 309 E CB 0.070 29.736 29.700 -0.058 0.000 0.750 309 E HN 0.370 nan 8.360 nan 0.000 0.452 310 D N 0.489 120.858 120.400 -0.051 0.000 2.357 310 D HA -0.127 4.513 4.640 -0.000 0.000 0.216 310 D C 0.834 177.099 176.300 -0.057 0.000 0.973 310 D CA 0.700 54.666 54.000 -0.056 0.000 0.912 310 D CB -0.143 40.623 40.800 -0.056 0.000 0.900 310 D HN 0.240 nan 8.370 nan 0.000 0.501 311 N N -0.842 117.831 118.700 -0.045 0.000 2.187 311 N HA 0.088 4.828 4.740 -0.000 0.000 0.212 311 N C 0.487 175.979 175.510 -0.030 0.000 1.152 311 N CA 0.036 53.060 53.050 -0.044 0.000 0.872 311 N CB 1.080 39.543 38.487 -0.040 0.000 1.025 311 N HN -0.084 nan 8.380 nan 0.000 0.514 312 S N -0.012 115.675 115.700 -0.021 0.000 2.512 312 S HA 0.343 4.813 4.470 -0.000 0.000 0.216 312 S C 0.735 175.332 174.600 -0.005 0.000 1.006 312 S CA -0.154 58.048 58.200 0.004 0.000 0.915 312 S CB 1.324 64.540 63.200 0.025 0.000 0.824 312 S HN 0.142 nan 8.310 nan 0.000 0.497 313 I N 2.471 123.022 120.570 -0.032 0.000 2.707 313 I HA 0.366 4.536 4.170 -0.000 0.000 0.309 313 I C -2.619 173.461 176.117 -0.062 0.000 1.001 313 I CA -2.808 58.464 61.300 -0.047 0.000 1.129 313 I CB 1.697 39.665 38.000 -0.053 0.000 1.308 313 I HN -0.113 nan 8.210 nan 0.000 0.466 314 P HA 0.171 nan 4.420 nan 0.000 0.271 314 P C -1.518 175.693 177.300 -0.148 0.000 1.216 314 P CA -0.284 62.773 63.100 -0.071 0.000 0.771 314 P CB 0.427 32.104 31.700 -0.038 0.000 0.864 315 Q N 0.876 120.589 119.800 -0.145 0.000 2.365 315 Q HA 0.238 4.578 4.340 -0.000 0.000 0.269 315 Q C 1.109 177.025 176.000 -0.139 0.000 1.061 315 Q CA -0.916 54.763 55.803 -0.207 0.000 0.816 315 Q CB 2.008 30.658 28.738 -0.147 0.000 1.325 315 Q HN 0.079 nan 8.270 nan 0.000 0.446 316 V N 1.920 121.738 119.914 -0.160 0.000 2.357 316 V HA -0.413 3.707 4.120 -0.000 0.000 0.257 316 V C 1.810 177.897 176.094 -0.012 0.000 1.082 316 V CA 2.566 64.836 62.300 -0.051 0.000 1.078 316 V CB -1.067 30.740 31.823 -0.026 0.000 0.663 316 V HN 0.793 nan 8.190 nan 0.000 0.455 317 K N 0.070 120.459 120.400 -0.019 0.000 2.228 317 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 317 K C 1.572 178.207 176.600 0.059 0.000 1.051 317 K CA 1.446 57.745 56.287 0.021 0.000 0.960 317 K CB -0.343 32.160 32.500 0.005 0.000 0.743 317 K HN 0.364 nan 8.250 nan 0.000 0.458 318 D N 1.580 121.987 120.400 0.012 0.000 2.144 318 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 318 D C 2.020 178.377 176.300 0.095 0.000 0.978 318 D CA 0.982 54.998 54.000 0.028 0.000 0.833 318 D CB -0.041 40.740 40.800 -0.032 0.000 0.961 318 D HN 0.275 nan 8.370 nan 0.000 0.470 319 I N 0.807 121.409 120.570 0.054 0.000 2.133 319 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 319 I C 2.524 178.686 176.117 0.074 0.000 1.074 319 I CA 0.704 62.038 61.300 0.056 0.000 1.342 319 I CB -0.278 37.739 38.000 0.029 0.000 1.053 319 I HN -0.090 nan 8.210 nan 0.000 0.404 320 I N 0.552 121.162 120.570 0.068 0.000 2.113 320 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 320 I C 2.618 178.785 176.117 0.084 0.000 1.064 320 I CA 1.946 63.282 61.300 0.060 0.000 1.320 320 I CB -0.470 37.562 38.000 0.054 0.000 1.028 320 I HN 0.158 nan 8.210 nan 0.000 0.406 321 F N 1.459 121.403 119.950 -0.010 0.000 2.120 321 F HA -0.337 4.190 4.527 -0.000 0.000 0.300 321 F C 2.421 178.221 175.800 -0.001 0.000 1.095 321 F CA 1.815 59.812 58.000 -0.006 0.000 1.249 321 F CB -0.243 38.751 39.000 -0.009 0.000 0.995 321 F HN 0.045 nan 8.300 nan 0.000 0.480 322 A N 0.454 123.403 122.820 0.216 0.000 1.898 322 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 322 A C 2.255 179.842 177.584 0.004 0.000 1.181 322 A CA 1.716 53.825 52.037 0.120 0.000 0.620 322 A CB -1.104 17.978 19.000 0.138 0.000 0.819 322 A HN 0.491 nan 8.150 nan 0.000 0.442 323 I N -0.573 120.001 120.570 0.007 0.000 2.226 323 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 323 I C 2.487 178.568 176.117 -0.060 0.000 1.100 323 I CA 1.537 62.828 61.300 -0.015 0.000 1.374 323 I CB -0.251 37.744 38.000 -0.008 0.000 1.057 323 I HN 0.283 nan 8.210 nan 0.000 0.413 324 K N 0.558 120.895 120.400 -0.104 0.000 2.148 324 K HA -0.214 4.106 4.320 -0.000 0.000 0.204 324 K C 2.113 178.597 176.600 -0.194 0.000 1.050 324 K CA 1.130 57.328 56.287 -0.148 0.000 0.942 324 K CB 0.003 32.401 32.500 -0.171 0.000 0.724 324 K HN 0.029 nan 8.250 nan 0.000 0.446 325 K N 0.095 120.339 120.400 -0.260 0.000 2.155 325 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 325 K C 1.742 178.290 176.600 -0.088 0.000 1.052 325 K CA 1.397 57.544 56.287 -0.233 0.000 0.948 325 K CB 0.077 32.409 32.500 -0.280 0.000 0.728 325 K HN -0.039 nan 8.250 nan 0.000 0.448 326 T N 0.539 115.071 114.554 -0.036 0.000 2.942 326 T HA 0.045 4.395 4.350 -0.000 0.000 0.265 326 T C 1.182 175.935 174.700 0.088 0.000 1.062 326 T CA 0.702 62.830 62.100 0.047 0.000 1.139 326 T CB 0.037 68.960 68.868 0.090 0.000 0.883 326 T HN 0.109 nan 8.240 nan 0.000 0.468 327 L N 1.140 122.356 121.223 -0.012 0.000 2.627 327 L HA 0.200 4.540 4.340 -0.000 0.000 0.233 327 L C 0.941 177.789 176.870 -0.036 0.000 1.144 327 L CA 0.006 54.799 54.840 -0.077 0.000 0.892 327 L CB -0.652 41.329 42.059 -0.129 0.000 1.039 327 L HN 0.295 nan 8.230 nan 0.000 0.442 328 N N 0.046 118.732 118.700 -0.023 0.000 2.690 328 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 328 N C 0.182 175.664 175.510 -0.046 0.000 1.125 328 N CA 1.176 54.208 53.050 -0.030 0.000 0.794 328 N CB -0.777 37.708 38.487 -0.004 0.000 1.152 328 N HN 0.628 nan 8.380 nan 0.000 0.571 329 I N 0.000 120.535 120.570 -0.059 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 329 I CA 0.000 61.269 61.300 -0.053 0.000 1.566 329 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494