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 1tuf_1_A DATA FIRST_RESID 15 DATA SEQUENCE FLGNDTVEIK DGRFFIDGYD AIELAEKFGT PLYVMSEEQI KINYNRYIEA DATA SEQUENCE FKRWEEETGK EFIVAYAYXA NANLAITRLL AKLGCGADVV SGGELYIAKL DATA SEQUENCE SNVPSKKIVF NGNCKTKEEI IMGIEANIRA FNVDSISELI LINETAKELG DATA SEQUENCE ETANVAFRIN PNVNPKTHPK ISTGLKKNKF GLDVESGIAM KAIKMALEME DATA SEQUENCE YVNVVGVHCH IGSQLTDISP FIEETRKVMD FVVELKEEGI EIEDVNLGGG DATA SEQUENCE LGIPYYKDKQ IPTQKDLADA IINTMLKYKD KVEMPNLILE PGRSLVATAG DATA SEQUENCE YLLGKVHHIK ETPVTKWVMI DAGMNDMMRP AMYEAYHHII NCKVKNEKEV DATA SEQUENCE VSIAGGLCES SDVFGRDREL DKVEVGDVLA IFDVGAYGIS MANNYNARGR DATA SEQUENCE PRMVLTSKKG VFLIRERETY ADLIAKDIVP PHLL 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 15 F HA 0.000 nan 4.527 nan 0.000 0.279 15 F C 0.000 175.939 175.800 0.232 0.000 0.967 15 F CA 0.000 58.184 58.000 0.307 0.000 1.383 15 F CB 0.000 39.107 39.000 0.178 0.000 1.145 16 L N 2.186 123.635 121.223 0.378 0.000 2.597 16 L HA 0.367 4.708 4.340 0.002 0.000 0.271 16 L C 1.044 178.013 176.870 0.166 0.000 1.157 16 L CA 1.458 56.430 54.840 0.219 0.000 0.928 16 L CB 0.093 42.275 42.059 0.204 0.000 1.216 16 L HN 0.816 nan 8.230 nan 0.000 0.481 17 G N 3.016 111.878 108.800 0.102 0.000 2.232 17 G HA2 -0.267 3.694 3.960 0.002 0.000 0.226 17 G HA3 -0.267 3.694 3.960 0.002 0.000 0.226 17 G C 0.267 175.235 174.900 0.114 0.000 0.996 17 G CA -0.028 45.127 45.100 0.092 0.000 0.626 17 G HN 0.639 nan 8.290 nan 0.000 0.509 18 N N 2.139 120.935 118.700 0.160 0.000 3.105 18 N HA 0.280 5.021 4.740 0.002 0.000 0.256 18 N C -0.117 175.434 175.510 0.068 0.000 1.174 18 N CA -0.027 53.147 53.050 0.207 0.000 1.030 18 N CB 0.921 39.647 38.487 0.400 0.000 1.305 18 N HN 0.295 nan 8.380 nan 0.000 0.509 19 D N -0.204 120.215 120.400 0.031 0.000 2.347 19 D HA -0.082 4.559 4.640 0.002 0.000 0.215 19 D C 1.528 177.808 176.300 -0.032 0.000 0.976 19 D CA 1.068 55.049 54.000 -0.031 0.000 0.884 19 D CB 0.212 41.005 40.800 -0.012 0.000 0.915 19 D HN 0.442 nan 8.370 nan 0.000 0.526 20 T N -1.784 112.769 114.554 -0.002 0.000 3.134 20 T HA 0.265 4.616 4.350 0.002 0.000 0.260 20 T C 0.611 175.250 174.700 -0.101 0.000 1.027 20 T CA -0.464 61.618 62.100 -0.030 0.000 0.913 20 T CB -0.255 68.619 68.868 0.010 0.000 1.046 20 T HN -0.026 nan 8.240 nan 0.000 0.553 21 V N -0.596 119.244 119.914 -0.123 0.000 2.881 21 V HA 0.934 5.055 4.120 0.002 0.000 0.316 21 V C -0.724 175.295 176.094 -0.125 0.000 1.070 21 V CA -1.172 60.971 62.300 -0.262 0.000 0.976 21 V CB 1.792 33.399 31.823 -0.360 0.000 1.038 21 V HN 0.651 nan 8.190 nan 0.000 0.446 22 E N 2.880 122.985 120.200 -0.157 0.000 2.435 22 E HA 0.605 4.956 4.350 0.002 0.000 0.272 22 E C -1.455 175.218 176.600 0.122 0.000 1.031 22 E CA -1.049 55.362 56.400 0.018 0.000 0.872 22 E CB 2.717 32.386 29.700 -0.051 0.000 1.588 22 E HN 0.772 nan 8.360 nan 0.000 0.460 23 I N 1.028 121.699 120.570 0.167 0.000 2.563 23 I HA 0.354 4.525 4.170 0.002 0.000 0.276 23 I C -1.478 174.699 176.117 0.101 0.000 1.074 23 I CA -0.680 60.764 61.300 0.239 0.000 1.124 23 I CB 0.561 38.726 38.000 0.275 0.000 1.225 23 I HN 0.433 nan 8.210 nan 0.000 0.482 24 K N 6.935 127.344 120.400 0.016 0.000 2.253 24 K HA 0.262 4.583 4.320 0.002 0.000 0.277 24 K C -0.558 176.068 176.600 0.043 0.000 1.053 24 K CA -0.505 55.685 56.287 -0.161 0.000 0.892 24 K CB 0.660 32.738 32.500 -0.704 0.000 1.102 24 K HN 0.538 nan 8.250 nan 0.000 0.469 25 D N 2.634 123.054 120.400 0.033 0.000 2.735 25 D HA -0.181 4.460 4.640 0.002 0.000 0.235 25 D C 0.562 176.929 176.300 0.112 0.000 1.175 25 D CA 1.265 55.303 54.000 0.064 0.000 0.683 25 D CB -1.154 39.676 40.800 0.051 0.000 1.008 25 D HN 1.098 nan 8.370 nan 0.000 0.416 26 G N 0.493 109.365 108.800 0.119 0.000 2.305 26 G HA2 -0.342 3.619 3.960 0.002 0.000 0.287 26 G HA3 -0.342 3.619 3.960 0.002 0.000 0.287 26 G C 0.148 175.148 174.900 0.166 0.000 1.036 26 G CA 0.768 45.945 45.100 0.128 0.000 0.887 26 G HN 0.639 nan 8.290 nan 0.000 0.505 27 R N -1.610 119.043 120.500 0.255 0.000 2.566 27 R HA 0.455 4.796 4.340 0.002 0.000 0.271 27 R C -0.928 175.621 176.300 0.415 0.000 1.071 27 R CA -1.001 55.267 56.100 0.279 0.000 0.915 27 R CB 1.275 31.731 30.300 0.260 0.000 1.228 27 R HN 0.119 nan 8.270 nan 0.000 0.449 28 F N 2.659 122.665 119.950 0.094 0.000 2.443 28 F HA 0.434 4.963 4.527 0.002 0.000 0.353 28 F C -0.916 174.851 175.800 -0.054 0.000 1.101 28 F CA -0.039 58.021 58.000 0.100 0.000 1.226 28 F CB 0.396 39.414 39.000 0.031 0.000 1.140 28 F HN 0.310 nan 8.300 nan 0.000 0.557 29 F N 5.798 125.331 119.950 -0.696 0.000 2.565 29 F HA 0.557 5.085 4.527 0.002 0.000 0.313 29 F C -0.652 174.661 175.800 -0.813 0.000 1.091 29 F CA -0.939 56.731 58.000 -0.550 0.000 0.915 29 F CB 1.716 40.540 39.000 -0.294 0.000 1.208 29 F HN 0.149 nan 8.300 nan 0.000 0.453 30 I N 3.083 123.434 120.570 -0.364 0.000 2.410 30 I HA 0.268 4.439 4.170 0.002 0.000 0.286 30 I C -0.778 175.323 176.117 -0.027 0.000 1.009 30 I CA -0.632 60.464 61.300 -0.341 0.000 1.111 30 I CB 1.406 39.202 38.000 -0.341 0.000 1.262 30 I HN 0.564 nan 8.210 nan 0.000 0.443 31 D N 5.405 125.779 120.400 -0.043 0.000 2.708 31 D HA -0.201 4.440 4.640 0.002 0.000 0.236 31 D C 1.193 177.436 176.300 -0.095 0.000 1.146 31 D CA 1.603 55.615 54.000 0.021 0.000 0.662 31 D CB -0.821 40.084 40.800 0.175 0.000 1.059 31 D HN 1.162 nan 8.370 nan 0.000 0.428 32 G N -1.440 107.302 108.800 -0.096 0.000 2.234 32 G HA2 -0.385 3.576 3.960 0.002 0.000 0.260 32 G HA3 -0.385 3.576 3.960 0.002 0.000 0.260 32 G C 0.151 175.051 174.900 0.001 0.000 0.987 32 G CA 0.518 45.531 45.100 -0.145 0.000 0.625 32 G HN 0.447 nan 8.290 nan 0.000 0.532 33 Y N 1.381 121.770 120.300 0.148 0.000 2.304 33 Y HA 0.492 5.043 4.550 0.002 0.000 0.328 33 Y C 0.611 176.348 175.900 -0.273 0.000 1.123 33 Y CA -1.068 57.049 58.100 0.028 0.000 1.218 33 Y CB 0.922 39.362 38.460 -0.034 0.000 1.207 33 Y HN 0.083 nan 8.280 nan 0.000 0.495 34 D N 2.387 122.570 120.400 -0.361 0.000 2.346 34 D HA 0.121 4.762 4.640 0.002 0.000 0.260 34 D C 0.777 176.845 176.300 -0.385 0.000 1.252 34 D CA 0.285 53.744 54.000 -0.902 0.000 0.895 34 D CB 1.393 41.829 40.800 -0.608 0.000 1.097 34 D HN 0.805 nan 8.370 nan 0.000 0.489 35 A N 5.032 127.642 122.820 -0.349 0.000 1.908 35 A HA -0.190 4.131 4.320 0.002 0.000 0.218 35 A C 2.326 179.877 177.584 -0.054 0.000 1.181 35 A CA 0.984 52.967 52.037 -0.090 0.000 0.627 35 A CB -0.417 18.652 19.000 0.115 0.000 0.818 35 A HN 0.791 nan 8.150 nan 0.000 0.445 36 I N -0.682 119.836 120.570 -0.087 0.000 2.286 36 I HA -0.264 3.908 4.170 0.002 0.000 0.248 36 I C 2.501 178.581 176.117 -0.061 0.000 1.115 36 I CA 1.640 62.905 61.300 -0.058 0.000 1.392 36 I CB -0.391 37.573 38.000 -0.059 0.000 1.065 36 I HN 0.454 nan 8.210 nan 0.000 0.418 37 E N 0.571 120.718 120.200 -0.087 0.000 2.152 37 E HA -0.147 4.204 4.350 0.002 0.000 0.192 37 E C 2.355 178.926 176.600 -0.049 0.000 0.983 37 E CA 0.832 57.190 56.400 -0.071 0.000 0.818 37 E CB 0.047 29.704 29.700 -0.071 0.000 0.758 37 E HN 0.468 nan 8.360 nan 0.000 0.467 38 L N 0.452 121.677 121.223 0.002 0.000 2.017 38 L HA -0.176 4.165 4.340 0.002 0.000 0.208 38 L C 2.594 179.554 176.870 0.150 0.000 1.073 38 L CA 1.057 55.977 54.840 0.132 0.000 0.745 38 L CB -0.462 41.678 42.059 0.137 0.000 0.894 38 L HN 0.147 nan 8.230 nan 0.000 0.432 39 A N -0.165 122.695 122.820 0.067 0.000 1.933 39 A HA -0.258 4.063 4.320 0.002 0.000 0.218 39 A C 2.175 179.764 177.584 0.008 0.000 1.175 39 A CA 1.970 54.037 52.037 0.050 0.000 0.628 39 A CB -0.428 18.579 19.000 0.012 0.000 0.814 39 A HN 0.402 nan 8.150 nan 0.000 0.444 40 E N -0.097 120.081 120.200 -0.037 0.000 2.152 40 E HA -0.118 4.234 4.350 0.002 0.000 0.192 40 E C 1.958 178.482 176.600 -0.126 0.000 0.983 40 E CA 1.556 57.913 56.400 -0.071 0.000 0.818 40 E CB -0.127 29.527 29.700 -0.076 0.000 0.758 40 E HN 0.626 nan 8.360 nan 0.000 0.467 41 K N -1.265 119.009 120.400 -0.210 0.000 2.137 41 K HA -0.003 4.318 4.320 0.002 0.000 0.202 41 K C 0.684 176.940 176.600 -0.573 0.000 1.052 41 K CA 0.828 56.842 56.287 -0.455 0.000 0.961 41 K CB 0.039 32.120 32.500 -0.697 0.000 0.741 41 K HN 0.138 nan 8.250 nan 0.000 0.452 42 F N 0.488 120.409 119.950 -0.049 0.000 2.678 42 F HA 0.331 4.859 4.527 0.002 0.000 0.305 42 F C 0.871 176.654 175.800 -0.027 0.000 1.090 42 F CA 0.226 58.203 58.000 -0.039 0.000 1.272 42 F CB 0.821 39.796 39.000 -0.042 0.000 1.060 42 F HN 0.194 nan 8.300 nan 0.000 0.576 43 G N 0.973 109.827 108.800 0.089 0.000 2.828 43 G HA2 0.015 3.976 3.960 0.002 0.000 0.463 43 G HA3 0.015 3.976 3.960 0.002 0.000 0.463 43 G C -0.363 174.580 174.900 0.072 0.000 1.394 43 G CA -0.499 44.637 45.100 0.059 0.000 0.862 43 G HN 0.443 nan 8.290 nan 0.000 0.540 44 T N -1.082 113.505 114.554 0.055 0.000 2.896 44 T HA 0.821 5.172 4.350 0.002 0.000 0.297 44 T C -2.696 172.034 174.700 0.049 0.000 1.108 44 T CA -0.871 61.256 62.100 0.046 0.000 1.004 44 T CB 2.675 71.567 68.868 0.039 0.000 1.159 44 T HN 0.838 nan 8.240 nan 0.000 0.499 45 P HA 0.470 nan 4.420 nan 0.000 0.271 45 P C -1.284 176.008 177.300 -0.013 0.000 1.218 45 P CA -0.530 62.561 63.100 -0.016 0.000 0.780 45 P CB 0.863 32.542 31.700 -0.035 0.000 0.901 46 L N 3.050 124.243 121.223 -0.050 0.000 2.436 46 L HA 0.452 4.793 4.340 0.002 0.000 0.268 46 L C -1.462 175.375 176.870 -0.056 0.000 0.974 46 L CA -0.964 53.870 54.840 -0.011 0.000 0.826 46 L CB 1.528 43.609 42.059 0.036 0.000 1.291 46 L HN 0.195 nan 8.230 nan 0.000 0.406 47 Y N 3.731 124.027 120.300 -0.007 0.000 2.313 47 Y HA 0.617 5.169 4.550 0.002 0.000 0.332 47 Y C -0.227 175.662 175.900 -0.018 0.000 1.071 47 Y CA -0.159 57.941 58.100 0.000 0.000 1.169 47 Y CB 1.793 40.247 38.460 -0.009 0.000 1.192 47 Y HN 0.332 nan 8.280 nan 0.000 0.487 48 V N 6.249 126.288 119.914 0.209 0.000 2.409 48 V HA 0.345 4.466 4.120 0.002 0.000 0.290 48 V C -0.474 175.732 176.094 0.187 0.000 1.017 48 V CA -0.909 61.470 62.300 0.132 0.000 0.841 48 V CB 1.185 33.079 31.823 0.119 0.000 1.003 48 V HN 0.657 nan 8.190 nan 0.000 0.426 49 M N 3.154 122.811 119.600 0.094 0.000 2.238 49 M HA 0.410 4.892 4.480 0.002 0.000 0.350 49 M C 0.206 176.551 176.300 0.076 0.000 1.138 49 M CA -0.079 55.268 55.300 0.078 0.000 1.040 49 M CB 1.556 34.156 32.600 0.000 0.000 1.639 49 M HN 0.567 nan 8.290 nan 0.000 0.451 50 S N 1.879 117.646 115.700 0.111 0.000 2.410 50 S HA 0.125 4.596 4.470 0.002 0.000 0.304 50 S C 1.082 175.714 174.600 0.054 0.000 1.095 50 S CA -0.389 57.871 58.200 0.100 0.000 1.089 50 S CB 0.380 63.670 63.200 0.150 0.000 0.968 50 S HN 0.779 nan 8.310 nan 0.000 0.480 51 E N 3.634 123.859 120.200 0.041 0.000 2.058 51 E HA -0.191 4.160 4.350 0.002 0.000 0.194 51 E C 1.316 177.928 176.600 0.020 0.000 0.997 51 E CA 1.385 57.793 56.400 0.012 0.000 0.801 51 E CB -0.019 29.692 29.700 0.019 0.000 0.746 51 E HN 0.719 nan 8.360 nan 0.000 0.450 52 E N 0.373 120.598 120.200 0.042 0.000 2.058 52 E HA -0.247 4.104 4.350 0.002 0.000 0.194 52 E C 2.060 178.687 176.600 0.045 0.000 0.997 52 E CA 1.308 57.733 56.400 0.041 0.000 0.801 52 E CB -0.352 29.374 29.700 0.043 0.000 0.746 52 E HN 0.270 nan 8.360 nan 0.000 0.450 53 Q N 0.784 120.618 119.800 0.056 0.000 2.135 53 Q HA -0.112 4.229 4.340 0.002 0.000 0.204 53 Q C 2.096 178.127 176.000 0.053 0.000 0.981 53 Q CA 1.267 57.108 55.803 0.063 0.000 0.856 53 Q CB -0.355 28.438 28.738 0.092 0.000 0.902 53 Q HN 0.338 nan 8.270 nan 0.000 0.425 54 I N -0.188 120.398 120.570 0.026 0.000 2.315 54 I HA -0.271 3.900 4.170 0.002 0.000 0.248 54 I C 2.148 178.293 176.117 0.047 0.000 1.117 54 I CA 1.208 62.508 61.300 -0.000 0.000 1.404 54 I CB -0.274 37.681 38.000 -0.075 0.000 1.071 54 I HN 0.173 nan 8.210 nan 0.000 0.419 55 K N 0.866 121.296 120.400 0.050 0.000 2.057 55 K HA -0.109 4.213 4.320 0.002 0.000 0.206 55 K C 2.115 178.796 176.600 0.135 0.000 1.050 55 K CA 1.334 57.680 56.287 0.098 0.000 0.935 55 K CB -0.115 32.424 32.500 0.064 0.000 0.715 55 K HN 0.278 nan 8.250 nan 0.000 0.439 56 I N 1.779 122.405 120.570 0.094 0.000 2.142 56 I HA -0.315 3.856 4.170 0.002 0.000 0.240 56 I C 1.789 177.972 176.117 0.109 0.000 1.078 56 I CA 1.136 62.486 61.300 0.084 0.000 1.343 56 I CB -0.398 37.637 38.000 0.059 0.000 1.046 56 I HN 0.195 nan 8.210 nan 0.000 0.405 57 N N 0.238 119.015 118.700 0.127 0.000 2.166 57 N HA -0.245 4.496 4.740 0.002 0.000 0.186 57 N C 1.768 177.440 175.510 0.269 0.000 1.019 57 N CA 1.395 54.549 53.050 0.173 0.000 0.856 57 N CB -0.575 38.006 38.487 0.157 0.000 0.993 57 N HN 0.399 nan 8.380 nan 0.000 0.426 58 Y N 2.097 122.465 120.300 0.112 0.000 2.184 58 Y HA -0.036 4.515 4.550 0.002 0.000 0.290 58 Y C 1.873 177.878 175.900 0.175 0.000 1.129 58 Y CA 1.310 59.484 58.100 0.124 0.000 1.144 58 Y CB -0.435 38.040 38.460 0.025 0.000 0.995 58 Y HN -0.008 nan 8.280 nan 0.000 0.513 59 N N 0.590 119.327 118.700 0.063 0.000 2.104 59 N HA -0.179 4.562 4.740 0.002 0.000 0.190 59 N C 1.894 177.397 175.510 -0.011 0.000 1.024 59 N CA 1.627 54.665 53.050 -0.020 0.000 0.853 59 N CB -0.455 38.066 38.487 0.055 0.000 1.008 59 N HN 0.412 nan 8.380 nan 0.000 0.424 60 R N -0.426 120.095 120.500 0.035 0.000 2.127 60 R HA -0.126 4.215 4.340 0.002 0.000 0.238 60 R C 1.784 178.079 176.300 -0.007 0.000 1.134 60 R CA 1.109 57.209 56.100 0.000 0.000 0.975 60 R CB -0.323 29.971 30.300 -0.011 0.000 0.865 60 R HN 0.339 nan 8.270 nan 0.000 0.447 61 Y N 0.022 120.324 120.300 0.003 0.000 2.314 61 Y HA -0.114 4.437 4.550 0.002 0.000 0.293 61 Y C 2.098 178.071 175.900 0.120 0.000 1.129 61 Y CA 0.830 58.991 58.100 0.102 0.000 1.201 61 Y CB 0.200 38.695 38.460 0.058 0.000 0.999 61 Y HN -0.014 nan 8.280 nan 0.000 0.541 62 I N -0.557 120.069 120.570 0.094 0.000 2.277 62 I HA -0.174 3.997 4.170 0.002 0.000 0.243 62 I C 2.269 178.423 176.117 0.062 0.000 1.094 62 I CA 1.243 62.587 61.300 0.072 0.000 1.393 62 I CB -1.164 36.777 38.000 -0.099 0.000 1.078 62 I HN 0.138 nan 8.210 nan 0.000 0.417 63 E N 1.455 121.664 120.200 0.014 0.000 2.153 63 E HA -0.121 4.230 4.350 0.002 0.000 0.194 63 E C 2.062 178.633 176.600 -0.050 0.000 0.988 63 E CA 1.486 57.880 56.400 -0.010 0.000 0.811 63 E CB -0.077 29.612 29.700 -0.018 0.000 0.746 63 E HN 0.386 nan 8.360 nan 0.000 0.466 64 A N -1.417 121.359 122.820 -0.073 0.000 2.123 64 A HA 0.082 4.403 4.320 0.002 0.000 0.214 64 A C 1.376 178.719 177.584 -0.402 0.000 1.152 64 A CA 0.391 52.296 52.037 -0.220 0.000 0.728 64 A CB -0.228 18.609 19.000 -0.272 0.000 0.814 64 A HN 0.300 nan 8.150 nan 0.000 0.464 65 F N -0.755 119.005 119.950 -0.318 0.000 2.682 65 F HA 0.247 4.775 4.527 0.002 0.000 0.308 65 F C 1.728 177.383 175.800 -0.242 0.000 1.093 65 F CA -0.043 57.659 58.000 -0.497 0.000 1.244 65 F CB 0.392 38.540 39.000 -1.421 0.000 1.052 65 F HN 0.002 nan 8.300 nan 0.000 0.573 66 K N 0.521 120.938 120.400 0.029 0.000 2.362 66 K HA -0.214 4.107 4.320 0.002 0.000 0.202 66 K C 2.175 178.823 176.600 0.079 0.000 1.045 66 K CA 0.865 57.203 56.287 0.085 0.000 0.936 66 K CB -0.110 32.422 32.500 0.053 0.000 0.747 66 K HN 0.208 nan 8.250 nan 0.000 0.467 67 R N 0.280 120.801 120.500 0.036 0.000 2.152 67 R HA -0.167 4.174 4.340 0.002 0.000 0.232 67 R C 1.902 178.270 176.300 0.114 0.000 1.117 67 R CA 1.050 57.172 56.100 0.036 0.000 0.981 67 R CB -0.146 30.143 30.300 -0.018 0.000 0.870 67 R HN 0.463 nan 8.270 nan 0.000 0.451 68 W N 1.314 122.614 121.300 -0.001 0.000 2.436 68 W HA -0.104 4.557 4.660 0.002 0.000 0.284 68 W C 0.578 177.145 176.519 0.081 0.000 1.225 68 W CA 0.785 58.166 57.345 0.060 0.000 1.271 68 W CB 0.153 29.691 29.460 0.130 0.000 1.114 68 W HN 0.125 nan 8.180 nan 0.000 0.559 69 E N 0.593 120.858 120.200 0.108 0.000 2.311 69 E HA -0.005 4.346 4.350 0.002 0.000 0.198 69 E C 0.695 177.275 176.600 -0.032 0.000 1.115 69 E CA 0.167 56.579 56.400 0.020 0.000 1.140 69 E CB 0.133 29.913 29.700 0.133 0.000 1.204 69 E HN 0.414 nan 8.360 nan 0.000 0.446 70 E N -0.500 119.652 120.200 -0.081 0.000 2.717 70 E HA 0.034 4.385 4.350 0.002 0.000 0.204 70 E C 0.972 177.505 176.600 -0.111 0.000 0.911 70 E CA -0.053 56.308 56.400 -0.066 0.000 1.370 70 E CB 0.266 29.947 29.700 -0.032 0.000 1.315 70 E HN 0.148 nan 8.360 nan 0.000 0.643 71 E N 0.748 120.854 120.200 -0.156 0.000 2.478 71 E HA -0.023 4.329 4.350 0.002 0.000 0.194 71 E C 1.375 177.807 176.600 -0.280 0.000 1.045 71 E CA 1.294 57.589 56.400 -0.175 0.000 0.868 71 E CB 0.447 30.067 29.700 -0.132 0.000 0.885 71 E HN 0.236 nan 8.360 nan 0.000 0.505 72 T N -4.696 109.611 114.554 -0.410 0.000 2.992 72 T HA 0.226 4.577 4.350 0.002 0.000 0.255 72 T C 1.526 176.049 174.700 -0.295 0.000 0.938 72 T CA 0.442 62.255 62.100 -0.477 0.000 0.895 72 T CB 0.715 68.974 68.868 -1.015 0.000 1.221 72 T HN 0.130 nan 8.240 nan 0.000 0.512 73 G N 2.088 110.747 108.800 -0.234 0.000 2.179 73 G HA2 -0.212 3.750 3.960 0.002 0.000 0.257 73 G HA3 -0.212 3.750 3.960 0.002 0.000 0.257 73 G C -0.014 174.841 174.900 -0.076 0.000 1.010 73 G CA 0.532 45.563 45.100 -0.115 0.000 0.736 73 G HN 0.673 nan 8.290 nan 0.000 0.513 74 K N -0.073 120.258 120.400 -0.116 0.000 2.280 74 K HA 0.531 4.852 4.320 0.002 0.000 0.234 74 K C 0.386 177.091 176.600 0.174 0.000 1.028 74 K CA -0.725 55.584 56.287 0.037 0.000 0.882 74 K CB 1.117 33.678 32.500 0.101 0.000 1.194 74 K HN 0.372 nan 8.250 nan 0.000 0.458 75 E N 0.617 120.968 120.200 0.252 0.000 2.277 75 E HA 0.211 4.562 4.350 0.002 0.000 0.274 75 E C -1.024 175.830 176.600 0.424 0.000 1.022 75 E CA -0.473 56.097 56.400 0.283 0.000 0.853 75 E CB 0.861 30.653 29.700 0.154 0.000 1.086 75 E HN 0.225 nan 8.360 nan 0.000 0.397 76 F N 3.973 124.067 119.950 0.239 0.000 2.427 76 F HA 0.446 4.974 4.527 0.002 0.000 0.348 76 F C -1.247 174.573 175.800 0.032 0.000 1.125 76 F CA -0.715 57.361 58.000 0.128 0.000 0.989 76 F CB 0.400 39.502 39.000 0.169 0.000 1.165 76 F HN 0.253 nan 8.300 nan 0.000 0.442 77 I N 6.833 126.956 120.570 -0.746 0.000 2.433 77 I HA 0.369 4.540 4.170 0.002 0.000 0.292 77 I C -0.911 174.706 176.117 -0.833 0.000 1.001 77 I CA -1.221 59.704 61.300 -0.626 0.000 1.119 77 I CB 1.929 39.761 38.000 -0.280 0.000 1.289 77 I HN 0.250 nan 8.210 nan 0.000 0.438 78 V N 5.826 125.380 119.914 -0.600 0.000 2.304 78 V HA 0.401 4.522 4.120 0.002 0.000 0.269 78 V C 0.564 176.546 176.094 -0.186 0.000 1.036 78 V CA -0.483 61.570 62.300 -0.411 0.000 0.840 78 V CB 1.028 32.736 31.823 -0.192 0.000 1.036 78 V HN 0.830 nan 8.190 nan 0.000 0.466 79 A N 5.488 128.197 122.820 -0.185 0.000 2.506 79 A HA 0.454 4.775 4.320 0.002 0.000 0.320 79 A C -0.404 177.151 177.584 -0.049 0.000 1.424 79 A CA -0.422 51.545 52.037 -0.116 0.000 1.044 79 A CB -0.283 18.629 19.000 -0.147 0.000 1.140 79 A HN 0.779 nan 8.150 nan 0.000 0.538 80 Y N 3.167 123.412 120.300 -0.091 0.000 2.717 80 Y HA 0.219 4.770 4.550 0.002 0.000 0.330 80 Y C 0.656 176.572 175.900 0.028 0.000 1.217 80 Y CA -0.290 57.788 58.100 -0.035 0.000 1.506 80 Y CB 0.441 38.907 38.460 0.010 0.000 1.268 80 Y HN 0.762 nan 8.280 nan 0.000 0.561 81 A N 8.115 130.600 122.820 -0.559 0.000 2.666 81 A HA 0.203 4.525 4.320 0.002 0.000 0.301 81 A C -0.425 176.665 177.584 -0.825 0.000 1.470 81 A CA -0.449 51.278 52.037 -0.516 0.000 1.159 81 A CB -1.209 17.620 19.000 -0.286 0.000 1.116 81 A HN 0.727 nan 8.150 nan 0.000 0.548 85 N N -0.807 117.761 118.700 -0.221 0.000 3.392 85 N HA 0.383 5.124 4.740 0.002 0.000 0.223 85 N C -0.828 174.600 175.510 -0.137 0.000 1.137 85 N CA 0.650 53.618 53.050 -0.136 0.000 0.991 85 N CB 1.257 39.691 38.487 -0.089 0.000 1.602 85 N HN 0.750 nan 8.380 nan 0.000 0.702 86 A N 2.860 125.565 122.820 -0.192 0.000 2.701 86 A HA 0.171 4.492 4.320 0.002 0.000 0.297 86 A C 0.557 178.007 177.584 -0.224 0.000 1.197 86 A CA -0.565 51.296 52.037 -0.293 0.000 0.963 86 A CB -0.306 18.561 19.000 -0.222 0.000 1.175 86 A HN 0.608 nan 8.150 nan 0.000 0.531 87 N N 0.933 119.520 118.700 -0.189 0.000 2.458 87 N HA 0.005 4.746 4.740 0.002 0.000 0.258 87 N C 0.978 176.393 175.510 -0.159 0.000 1.219 87 N CA -0.101 52.856 53.050 -0.154 0.000 0.902 87 N CB 0.527 38.921 38.487 -0.154 0.000 1.076 87 N HN 0.412 nan 8.380 nan 0.000 0.455 88 L N 3.548 124.702 121.223 -0.115 0.000 2.013 88 L HA -0.264 4.077 4.340 0.002 0.000 0.212 88 L C 2.219 179.016 176.870 -0.121 0.000 1.073 88 L CA 2.058 56.836 54.840 -0.104 0.000 0.753 88 L CB -0.594 41.424 42.059 -0.067 0.000 0.890 88 L HN 0.777 nan 8.230 nan 0.000 0.432 89 A N -0.254 122.495 122.820 -0.118 0.000 1.933 89 A HA -0.193 4.129 4.320 0.002 0.000 0.218 89 A C 2.005 179.499 177.584 -0.150 0.000 1.175 89 A CA 1.334 53.295 52.037 -0.126 0.000 0.628 89 A CB -0.386 18.547 19.000 -0.112 0.000 0.814 89 A HN 0.377 nan 8.150 nan 0.000 0.444 90 I N 0.704 121.172 120.570 -0.170 0.000 2.162 90 I HA -0.176 3.995 4.170 0.002 0.000 0.238 90 I C 2.872 178.837 176.117 -0.253 0.000 1.076 90 I CA 2.220 63.394 61.300 -0.211 0.000 1.353 90 I CB -2.013 35.854 38.000 -0.221 0.000 1.063 90 I HN 0.532 nan 8.210 nan 0.000 0.408 91 T N -0.646 113.750 114.554 -0.264 0.000 2.803 91 T HA -0.243 4.108 4.350 0.002 0.000 0.269 91 T C 2.064 176.670 174.700 -0.157 0.000 1.052 91 T CA 1.368 63.312 62.100 -0.261 0.000 1.136 91 T CB -0.384 68.275 68.868 -0.348 0.000 0.864 91 T HN 0.081 nan 8.240 nan 0.000 0.467 92 R N 0.819 121.230 120.500 -0.148 0.000 2.073 92 R HA 0.113 4.454 4.340 0.002 0.000 0.234 92 R C 2.497 178.710 176.300 -0.144 0.000 1.134 92 R CA 1.075 57.101 56.100 -0.124 0.000 0.952 92 R CB -0.983 29.245 30.300 -0.120 0.000 0.850 92 R HN 0.424 nan 8.270 nan 0.000 0.433 93 L N 0.421 121.543 121.223 -0.168 0.000 2.012 93 L HA -0.156 4.185 4.340 0.002 0.000 0.210 93 L C 1.881 178.619 176.870 -0.221 0.000 1.073 93 L CA 1.927 56.661 54.840 -0.177 0.000 0.748 93 L CB -0.794 41.161 42.059 -0.173 0.000 0.891 93 L HN 0.370 nan 8.230 nan 0.000 0.431 94 L N 0.046 121.104 121.223 -0.275 0.000 2.131 94 L HA -0.171 4.170 4.340 0.002 0.000 0.210 94 L C 2.857 179.550 176.870 -0.295 0.000 1.092 94 L CA 1.022 55.645 54.840 -0.363 0.000 0.759 94 L CB -0.644 41.161 42.059 -0.423 0.000 0.903 94 L HN 0.361 nan 8.230 nan 0.000 0.435 95 A N 0.026 122.737 122.820 -0.182 0.000 1.873 95 A HA -0.222 4.099 4.320 0.002 0.000 0.215 95 A C 2.305 179.807 177.584 -0.136 0.000 1.186 95 A CA 1.572 53.532 52.037 -0.127 0.000 0.616 95 A CB -0.348 18.604 19.000 -0.081 0.000 0.823 95 A HN 0.267 nan 8.150 nan 0.000 0.442 96 K N -0.420 119.899 120.400 -0.135 0.000 2.211 96 K HA -0.034 4.288 4.320 0.002 0.000 0.204 96 K C 1.333 177.864 176.600 -0.114 0.000 1.047 96 K CA 1.089 57.310 56.287 -0.110 0.000 0.935 96 K CB -0.332 32.106 32.500 -0.104 0.000 0.728 96 K HN 0.486 nan 8.250 nan 0.000 0.452 97 L N -0.191 120.919 121.223 -0.187 0.000 2.610 97 L HA 0.051 4.392 4.340 0.002 0.000 0.232 97 L C 1.051 177.839 176.870 -0.138 0.000 1.149 97 L CA 0.380 55.103 54.840 -0.194 0.000 0.872 97 L CB -0.219 41.590 42.059 -0.416 0.000 0.992 97 L HN 0.418 nan 8.230 nan 0.000 0.447 98 G N -0.476 108.252 108.800 -0.120 0.000 2.143 98 G HA2 -0.312 3.649 3.960 0.002 0.000 0.248 98 G HA3 -0.312 3.649 3.960 0.002 0.000 0.248 98 G C 0.347 175.225 174.900 -0.037 0.000 0.991 98 G CA 0.142 45.221 45.100 -0.036 0.000 0.689 98 G HN 0.387 nan 8.290 nan 0.000 0.522 99 C N 0.631 119.803 119.300 -0.214 0.000 2.595 99 C HA 0.737 5.198 4.460 0.002 0.000 0.384 99 C C 1.620 176.564 174.990 -0.078 0.000 1.289 99 C CA 0.754 59.663 59.018 -0.181 0.000 2.372 99 C CB 0.146 27.590 27.740 -0.493 0.000 2.593 99 C HN 1.016 nan 8.230 nan 0.000 0.639 100 G N 1.393 110.168 108.800 -0.042 0.000 2.642 100 G HA2 0.748 4.709 3.960 0.002 0.000 0.291 100 G HA3 0.748 4.709 3.960 0.002 0.000 0.291 100 G C -1.180 173.695 174.900 -0.041 0.000 1.345 100 G CA 0.092 45.152 45.100 -0.067 0.000 1.043 100 G HN 1.444 nan 8.290 nan 0.000 0.528 101 A N -0.324 122.415 122.820 -0.136 0.000 2.427 101 A HA 0.579 4.901 4.320 0.002 0.000 0.298 101 A C -1.561 175.816 177.584 -0.345 0.000 1.036 101 A CA -0.515 51.378 52.037 -0.240 0.000 0.701 101 A CB 1.997 20.682 19.000 -0.525 0.000 1.250 101 A HN 0.594 nan 8.150 nan 0.000 0.412 102 D N 2.122 122.329 120.400 -0.322 0.000 2.443 102 D HA 0.416 5.057 4.640 0.002 0.000 0.221 102 D C -0.108 175.957 176.300 -0.392 0.000 1.097 102 D CA -0.134 53.684 54.000 -0.303 0.000 0.865 102 D CB 0.986 41.658 40.800 -0.213 0.000 1.034 102 D HN 0.634 nan 8.370 nan 0.000 0.511 103 V N 1.719 121.349 119.914 -0.474 0.000 2.617 103 V HA 0.545 4.666 4.120 0.002 0.000 0.298 103 V C 0.280 176.127 176.094 -0.412 0.000 1.048 103 V CA -0.687 61.299 62.300 -0.524 0.000 0.964 103 V CB 1.691 33.085 31.823 -0.715 0.000 1.004 103 V HN 0.292 nan 8.190 nan 0.000 0.466 104 V N 3.396 123.141 119.914 -0.281 0.000 3.166 104 V HA 0.504 4.625 4.120 0.002 0.000 0.332 104 V C 0.362 176.498 176.094 0.071 0.000 1.434 104 V CA 1.024 63.300 62.300 -0.040 0.000 1.121 104 V CB -0.119 31.708 31.823 0.008 0.000 1.062 104 V HN 1.465 nan 8.190 nan 0.000 0.489 105 S N -2.266 113.314 115.700 -0.201 0.000 2.615 105 S HA 0.472 4.943 4.470 0.002 0.000 0.268 105 S C 0.931 175.453 174.600 -0.130 0.000 1.146 105 S CA 0.098 58.306 58.200 0.014 0.000 0.818 105 S CB 0.844 64.076 63.200 0.052 0.000 1.111 105 S HN 0.342 nan 8.310 nan 0.000 0.465 106 G N 0.587 109.430 108.800 0.072 0.000 2.442 106 G HA2 0.066 4.027 3.960 0.002 0.000 0.219 106 G HA3 0.066 4.027 3.960 0.002 0.000 0.219 106 G C 1.288 176.193 174.900 0.008 0.000 1.141 106 G CA 1.112 46.243 45.100 0.051 0.000 0.763 106 G HN 1.360 nan 8.290 nan 0.000 0.554 107 G N 0.469 109.270 108.800 0.002 0.000 2.408 107 G HA2 -0.076 3.885 3.960 0.002 0.000 0.217 107 G HA3 -0.076 3.885 3.960 0.002 0.000 0.217 107 G C 1.626 176.569 174.900 0.071 0.000 1.150 107 G CA 0.944 46.062 45.100 0.031 0.000 0.776 107 G HN 0.530 nan 8.290 nan 0.000 0.542 108 E N -0.055 120.144 120.200 -0.003 0.000 2.107 108 E HA 0.040 4.391 4.350 0.002 0.000 0.191 108 E C 2.409 178.940 176.600 -0.116 0.000 0.982 108 E CA 0.133 56.553 56.400 0.033 0.000 0.809 108 E CB -0.156 29.508 29.700 -0.061 0.000 0.756 108 E HN 0.334 nan 8.360 nan 0.000 0.459 109 L N 0.416 121.490 121.223 -0.248 0.000 2.046 109 L HA -0.215 4.126 4.340 0.002 0.000 0.208 109 L C 2.497 179.319 176.870 -0.079 0.000 1.077 109 L CA 1.379 56.055 54.840 -0.273 0.000 0.747 109 L CB -0.262 41.611 42.059 -0.308 0.000 0.896 109 L HN 0.171 nan 8.230 nan 0.000 0.432 110 Y N 0.656 120.897 120.300 -0.098 0.000 2.128 110 Y HA -0.297 4.254 4.550 0.002 0.000 0.284 110 Y C 2.402 178.293 175.900 -0.014 0.000 1.154 110 Y CA 2.057 60.130 58.100 -0.044 0.000 1.149 110 Y CB -0.180 38.265 38.460 -0.025 0.000 0.976 110 Y HN 0.108 nan 8.280 nan 0.000 0.505 111 I N -0.419 120.240 120.570 0.150 0.000 2.315 111 I HA -0.307 3.864 4.170 0.002 0.000 0.248 111 I C 2.625 178.819 176.117 0.128 0.000 1.117 111 I CA 1.045 62.419 61.300 0.122 0.000 1.404 111 I CB -0.725 37.390 38.000 0.191 0.000 1.071 111 I HN 0.310 nan 8.210 nan 0.000 0.419 112 A N 0.861 123.777 122.820 0.160 0.000 1.883 112 A HA -0.206 4.115 4.320 0.002 0.000 0.217 112 A C 2.331 179.882 177.584 -0.055 0.000 1.186 112 A CA 1.536 53.602 52.037 0.048 0.000 0.624 112 A CB -0.386 18.409 19.000 -0.341 0.000 0.822 112 A HN 0.214 nan 8.150 nan 0.000 0.444 113 K N -0.379 119.947 120.400 -0.124 0.000 2.097 113 K HA 0.012 4.333 4.320 0.002 0.000 0.206 113 K C 1.875 178.379 176.600 -0.161 0.000 1.049 113 K CA 0.876 57.075 56.287 -0.147 0.000 0.933 113 K CB -0.463 31.935 32.500 -0.170 0.000 0.717 113 K HN 0.524 nan 8.250 nan 0.000 0.442 114 L N 0.869 121.970 121.223 -0.204 0.000 2.217 114 L HA -0.082 4.259 4.340 0.002 0.000 0.211 114 L C 1.776 178.580 176.870 -0.110 0.000 1.107 114 L CA 0.749 55.472 54.840 -0.195 0.000 0.783 114 L CB -0.119 41.793 42.059 -0.246 0.000 0.919 114 L HN 0.027 nan 8.230 nan 0.000 0.442 115 S N -0.458 115.202 115.700 -0.067 0.000 2.607 115 S HA -0.049 4.422 4.470 0.002 0.000 0.224 115 S C 0.742 175.308 174.600 -0.056 0.000 0.969 115 S CA 0.113 58.285 58.200 -0.047 0.000 0.927 115 S CB -0.421 62.783 63.200 0.007 0.000 0.772 115 S HN 0.509 nan 8.310 nan 0.000 0.533 116 N N 0.609 119.268 118.700 -0.069 0.000 2.780 116 N HA -0.152 4.590 4.740 0.002 0.000 0.248 116 N C -0.978 174.494 175.510 -0.063 0.000 1.102 116 N CA -0.268 52.741 53.050 -0.069 0.000 0.697 116 N CB -0.937 37.510 38.487 -0.066 0.000 1.028 116 N HN 0.088 nan 8.380 nan 0.000 0.554 117 V N 1.745 121.622 119.914 -0.062 0.000 2.406 117 V HA 0.304 4.425 4.120 0.002 0.000 0.272 117 V C -1.752 174.293 176.094 -0.081 0.000 1.043 117 V CA -0.979 61.281 62.300 -0.066 0.000 0.915 117 V CB 1.284 33.070 31.823 -0.062 0.000 0.988 117 V HN 0.103 nan 8.190 nan 0.000 0.466 118 P HA 0.048 nan 4.420 nan 0.000 0.264 118 P C 0.868 178.117 177.300 -0.084 0.000 1.183 118 P CA 0.434 63.494 63.100 -0.067 0.000 0.763 118 P CB 0.577 32.246 31.700 -0.052 0.000 0.807 119 S N 2.853 118.504 115.700 -0.082 0.000 2.400 119 S HA -0.192 4.279 4.470 0.002 0.000 0.232 119 S C 1.634 176.179 174.600 -0.092 0.000 1.025 119 S CA 1.067 59.209 58.200 -0.097 0.000 0.993 119 S CB -0.406 62.746 63.200 -0.080 0.000 0.808 119 S HN 0.566 nan 8.310 nan 0.000 0.478 120 K N 1.274 121.634 120.400 -0.067 0.000 2.442 120 K HA -0.061 4.260 4.320 0.002 0.000 0.198 120 K C 0.526 177.085 176.600 -0.068 0.000 1.044 120 K CA 0.982 57.236 56.287 -0.055 0.000 0.948 120 K CB 0.033 32.512 32.500 -0.034 0.000 0.762 120 K HN 0.210 nan 8.250 nan 0.000 0.472 121 K N 0.737 121.086 120.400 -0.086 0.000 2.726 121 K HA 0.284 4.605 4.320 0.002 0.000 0.209 121 K C -0.787 175.730 176.600 -0.139 0.000 1.082 121 K CA -0.141 56.086 56.287 -0.100 0.000 1.081 121 K CB 0.725 33.174 32.500 -0.085 0.000 0.830 121 K HN 0.044 nan 8.250 nan 0.000 0.470 122 I N 1.855 122.330 120.570 -0.159 0.000 2.447 122 I HA 0.214 4.385 4.170 0.002 0.000 0.287 122 I C -0.421 175.565 176.117 -0.218 0.000 1.023 122 I CA -1.307 59.862 61.300 -0.218 0.000 1.083 122 I CB 1.910 39.762 38.000 -0.247 0.000 1.245 122 I HN -0.201 nan 8.210 nan 0.000 0.434 123 V N 2.912 122.691 119.914 -0.224 0.000 2.581 123 V HA 0.559 4.680 4.120 0.002 0.000 0.303 123 V C -0.976 175.011 176.094 -0.178 0.000 1.041 123 V CA -0.689 61.498 62.300 -0.188 0.000 0.907 123 V CB 2.142 33.875 31.823 -0.151 0.000 0.994 123 V HN 0.518 nan 8.190 nan 0.000 0.442 124 F N 4.584 124.344 119.950 -0.316 0.000 2.375 124 F HA 0.615 5.143 4.527 0.002 0.000 0.361 124 F C -0.014 175.695 175.800 -0.150 0.000 1.117 124 F CA -1.291 56.558 58.000 -0.251 0.000 1.037 124 F CB 0.885 39.676 39.000 -0.349 0.000 1.192 124 F HN 0.678 nan 8.300 nan 0.000 0.452 125 N N 2.465 121.364 118.700 0.331 0.000 2.483 125 N HA 0.791 5.532 4.740 0.002 0.000 0.285 125 N C -0.490 175.153 175.510 0.222 0.000 1.210 125 N CA -0.275 52.831 53.050 0.095 0.000 0.931 125 N CB 1.975 40.393 38.487 -0.114 0.000 1.220 125 N HN 0.808 nan 8.380 nan 0.000 0.542 126 G N 0.310 109.178 108.800 0.112 0.000 2.312 126 G HA2 -0.128 3.834 3.960 0.002 0.000 0.322 126 G HA3 -0.128 3.834 3.960 0.002 0.000 0.322 126 G C -0.061 174.911 174.900 0.120 0.000 1.645 126 G CA -0.654 44.542 45.100 0.160 0.000 0.919 126 G HN 0.646 nan 8.290 nan 0.000 0.699 127 N N -0.788 118.019 118.700 0.180 0.000 2.336 127 N HA 0.049 4.790 4.740 0.002 0.000 0.189 127 N C 0.511 176.037 175.510 0.026 0.000 1.113 127 N CA 0.588 53.702 53.050 0.107 0.000 0.858 127 N CB 0.957 39.493 38.487 0.081 0.000 0.970 127 N HN 0.727 nan 8.380 nan 0.000 0.471 128 C N 2.028 121.344 119.300 0.027 0.000 3.517 128 C HA 0.342 4.804 4.460 0.002 0.000 0.202 128 C C -0.418 174.562 174.990 -0.018 0.000 1.370 128 C CA -0.940 58.075 59.018 -0.004 0.000 1.308 128 C CB -1.146 26.598 27.740 0.008 0.000 1.840 128 C HN 0.122 nan 8.230 nan 0.000 0.525 129 K N 2.542 122.890 120.400 -0.086 0.000 2.339 129 K HA 0.358 4.679 4.320 0.002 0.000 0.286 129 K C 0.759 177.292 176.600 -0.112 0.000 1.050 129 K CA 0.292 56.490 56.287 -0.149 0.000 0.956 129 K CB 1.050 33.332 32.500 -0.364 0.000 0.990 129 K HN 0.725 nan 8.250 nan 0.000 0.475 130 T N -0.931 113.592 114.554 -0.051 0.000 2.918 130 T HA 0.145 4.496 4.350 0.002 0.000 0.283 130 T C 1.220 175.891 174.700 -0.048 0.000 1.001 130 T CA -0.876 61.202 62.100 -0.036 0.000 1.041 130 T CB 1.658 70.528 68.868 0.004 0.000 1.028 130 T HN 0.597 nan 8.240 nan 0.000 0.511 131 K N 0.455 120.825 120.400 -0.050 0.000 2.074 131 K HA -0.264 4.057 4.320 0.002 0.000 0.209 131 K C 2.113 178.707 176.600 -0.011 0.000 1.048 131 K CA 2.133 58.389 56.287 -0.051 0.000 0.926 131 K CB -0.245 32.229 32.500 -0.043 0.000 0.713 131 K HN 0.835 nan 8.250 nan 0.000 0.444 132 E N 0.917 121.124 120.200 0.011 0.000 2.070 132 E HA -0.224 4.127 4.350 0.002 0.000 0.197 132 E C 1.570 178.224 176.600 0.089 0.000 1.004 132 E CA 2.086 58.510 56.400 0.040 0.000 0.805 132 E CB 0.015 29.735 29.700 0.034 0.000 0.744 132 E HN 0.425 nan 8.360 nan 0.000 0.451 133 E N -0.120 120.151 120.200 0.119 0.000 2.106 133 E HA -0.134 4.218 4.350 0.002 0.000 0.192 133 E C 2.291 179.072 176.600 0.302 0.000 0.984 133 E CA 1.094 57.648 56.400 0.258 0.000 0.806 133 E CB -0.138 29.762 29.700 0.334 0.000 0.750 133 E HN 0.395 nan 8.360 nan 0.000 0.458 134 I N 1.160 121.796 120.570 0.110 0.000 2.179 134 I HA -0.283 3.888 4.170 0.002 0.000 0.242 134 I C 2.385 178.621 176.117 0.198 0.000 1.088 134 I CA 1.090 62.431 61.300 0.070 0.000 1.357 134 I CB -0.212 37.652 38.000 -0.227 0.000 1.051 134 I HN 0.096 nan 8.210 nan 0.000 0.409 135 I N 0.031 120.664 120.570 0.105 0.000 2.151 135 I HA -0.391 3.780 4.170 0.002 0.000 0.243 135 I C 2.683 178.884 176.117 0.141 0.000 1.080 135 I CA 1.713 63.072 61.300 0.097 0.000 1.339 135 I CB -0.319 37.715 38.000 0.056 0.000 1.039 135 I HN 0.309 nan 8.210 nan 0.000 0.409 136 M N 0.563 120.263 119.600 0.166 0.000 2.108 136 M HA -0.176 4.305 4.480 0.002 0.000 0.261 136 M C 2.196 178.592 176.300 0.160 0.000 1.066 136 M CA 2.300 57.694 55.300 0.156 0.000 1.107 136 M CB -0.471 32.232 32.600 0.172 0.000 1.356 136 M HN 0.331 nan 8.290 nan 0.000 0.406 137 G N 0.138 109.105 108.800 0.279 0.000 2.402 137 G HA2 -0.161 3.800 3.960 0.002 0.000 0.216 137 G HA3 -0.161 3.800 3.960 0.002 0.000 0.216 137 G C 1.380 176.358 174.900 0.130 0.000 1.162 137 G CA 0.827 46.018 45.100 0.153 0.000 0.777 137 G HN 0.489 nan 8.290 nan 0.000 0.539 138 I N 0.380 121.117 120.570 0.278 0.000 2.163 138 I HA -0.091 4.081 4.170 0.002 0.000 0.240 138 I C 2.735 178.912 176.117 0.100 0.000 1.081 138 I CA 0.912 62.331 61.300 0.199 0.000 1.353 138 I CB -0.202 37.903 38.000 0.175 0.000 1.054 138 I HN 0.070 nan 8.210 nan 0.000 0.407 139 E N 1.151 121.402 120.200 0.085 0.000 2.085 139 E HA -0.211 4.141 4.350 0.002 0.000 0.194 139 E C 2.204 178.821 176.600 0.029 0.000 0.994 139 E CA 1.568 57.999 56.400 0.051 0.000 0.801 139 E CB -0.307 29.423 29.700 0.049 0.000 0.743 139 E HN 0.499 nan 8.360 nan 0.000 0.453 140 A N 0.964 123.797 122.820 0.021 0.000 2.209 140 A HA -0.109 4.212 4.320 0.002 0.000 0.212 140 A C 0.889 178.454 177.584 -0.031 0.000 1.158 140 A CA 0.591 52.617 52.037 -0.017 0.000 0.742 140 A CB -0.692 18.284 19.000 -0.040 0.000 0.790 140 A HN 0.471 nan 8.150 nan 0.000 0.472 141 N N -0.065 118.628 118.700 -0.010 0.000 2.696 141 N HA -0.157 4.584 4.740 0.002 0.000 0.256 141 N C -0.017 175.457 175.510 -0.060 0.000 1.031 141 N CA 0.431 53.472 53.050 -0.014 0.000 0.730 141 N CB -1.112 37.372 38.487 -0.005 0.000 0.894 141 N HN 0.732 nan 8.380 nan 0.000 0.544 142 I N -1.984 118.514 120.570 -0.120 0.000 2.938 142 I HA 0.040 4.212 4.170 0.002 0.000 0.285 142 I C 1.803 177.836 176.117 -0.140 0.000 1.182 142 I CA -0.632 60.563 61.300 -0.175 0.000 1.388 142 I CB 0.694 38.512 38.000 -0.303 0.000 1.390 142 I HN 0.210 nan 8.210 nan 0.000 0.600 143 R N 3.731 124.156 120.500 -0.125 0.000 2.094 143 R HA -0.050 4.291 4.340 0.002 0.000 0.239 143 R C 0.359 176.616 176.300 -0.072 0.000 1.137 143 R CA 1.854 57.905 56.100 -0.081 0.000 0.943 143 R CB -0.081 30.172 30.300 -0.078 0.000 0.850 143 R HN 0.940 nan 8.270 nan 0.000 0.433 144 A N -0.921 121.827 122.820 -0.119 0.000 2.604 144 A HA 0.528 4.849 4.320 0.002 0.000 0.295 144 A C -1.759 175.738 177.584 -0.145 0.000 1.067 144 A CA -0.724 51.263 52.037 -0.083 0.000 0.683 144 A CB 1.020 20.003 19.000 -0.028 0.000 1.281 144 A HN 0.180 nan 8.150 nan 0.000 0.407 145 F N 2.082 121.980 119.950 -0.087 0.000 2.334 145 F HA 0.320 4.848 4.527 0.002 0.000 0.367 145 F C 0.429 176.099 175.800 -0.216 0.000 1.115 145 F CA -0.719 57.199 58.000 -0.137 0.000 1.116 145 F CB 1.323 40.212 39.000 -0.184 0.000 1.230 145 F HN 0.497 nan 8.300 nan 0.000 0.484 146 N N 3.935 122.618 118.700 -0.028 0.000 2.605 146 N HA 0.049 4.790 4.740 0.002 0.000 0.282 146 N C -0.290 175.132 175.510 -0.148 0.000 1.206 146 N CA 0.039 53.000 53.050 -0.148 0.000 1.074 146 N CB 0.244 38.525 38.487 -0.343 0.000 1.434 146 N HN 0.184 nan 8.380 nan 0.000 0.506 147 V N 1.240 120.996 119.914 -0.263 0.000 2.720 147 V HA -0.093 4.028 4.120 0.002 0.000 0.307 147 V C 1.563 177.593 176.094 -0.106 0.000 1.071 147 V CA 0.572 62.707 62.300 -0.274 0.000 1.199 147 V CB 0.865 32.367 31.823 -0.535 0.000 0.900 147 V HN 0.574 nan 8.190 nan 0.000 0.494 148 D N 1.217 121.590 120.400 -0.045 0.000 2.422 148 D HA 0.066 4.708 4.640 0.002 0.000 0.218 148 D C 0.658 176.994 176.300 0.060 0.000 1.047 148 D CA 0.966 54.994 54.000 0.047 0.000 0.885 148 D CB 1.013 41.853 40.800 0.067 0.000 1.035 148 D HN 0.743 nan 8.370 nan 0.000 0.502 149 S N -1.164 114.552 115.700 0.026 0.000 2.625 149 S HA 0.364 4.836 4.470 0.002 0.000 0.271 149 S C 0.899 175.522 174.600 0.039 0.000 1.161 149 S CA -0.725 57.499 58.200 0.039 0.000 0.820 149 S CB 0.765 63.972 63.200 0.012 0.000 1.137 149 S HN -0.008 nan 8.310 nan 0.000 0.470 150 I N 1.229 121.830 120.570 0.051 0.000 2.439 150 I HA -0.100 4.071 4.170 0.002 0.000 0.251 150 I C 2.724 178.849 176.117 0.014 0.000 1.139 150 I CA 1.326 62.658 61.300 0.053 0.000 1.438 150 I CB -0.364 37.667 38.000 0.051 0.000 1.085 150 I HN 0.819 nan 8.210 nan 0.000 0.427 151 S N 0.458 116.155 115.700 -0.005 0.000 2.382 151 S HA -0.249 4.223 4.470 0.002 0.000 0.228 151 S C 2.001 176.568 174.600 -0.055 0.000 1.027 151 S CA 1.655 59.839 58.200 -0.026 0.000 0.991 151 S CB -0.174 63.010 63.200 -0.027 0.000 0.823 151 S HN 0.469 nan 8.310 nan 0.000 0.469 152 E N 0.228 120.386 120.200 -0.070 0.000 2.072 152 E HA -0.062 4.289 4.350 0.002 0.000 0.190 152 E C 2.181 178.686 176.600 -0.158 0.000 0.982 152 E CA 0.815 57.134 56.400 -0.134 0.000 0.803 152 E CB -0.252 29.358 29.700 -0.151 0.000 0.755 152 E HN 0.523 nan 8.360 nan 0.000 0.453 153 L N 0.949 122.115 121.223 -0.094 0.000 2.017 153 L HA -0.194 4.147 4.340 0.002 0.000 0.208 153 L C 2.419 179.258 176.870 -0.052 0.000 1.073 153 L CA 1.226 56.026 54.840 -0.066 0.000 0.745 153 L CB -0.227 41.864 42.059 0.053 0.000 0.894 153 L HN 0.285 nan 8.230 nan 0.000 0.432 154 I N -0.468 120.084 120.570 -0.030 0.000 2.335 154 I HA -0.359 3.812 4.170 0.002 0.000 0.251 154 I C 2.453 178.537 176.117 -0.055 0.000 1.129 154 I CA 1.127 62.413 61.300 -0.023 0.000 1.402 154 I CB -0.127 37.864 38.000 -0.015 0.000 1.069 154 I HN 0.369 nan 8.210 nan 0.000 0.424 155 L N 0.556 121.723 121.223 -0.093 0.000 2.068 155 L HA -0.158 4.183 4.340 0.002 0.000 0.204 155 L C 2.537 179.311 176.870 -0.159 0.000 1.076 155 L CA 1.469 56.237 54.840 -0.120 0.000 0.753 155 L CB -0.069 41.906 42.059 -0.140 0.000 0.910 155 L HN 0.145 nan 8.230 nan 0.000 0.439 156 I N 0.023 120.459 120.570 -0.224 0.000 2.127 156 I HA -0.377 3.794 4.170 0.002 0.000 0.241 156 I C 2.427 178.459 176.117 -0.141 0.000 1.075 156 I CA 1.777 62.905 61.300 -0.287 0.000 1.334 156 I CB -0.674 37.071 38.000 -0.425 0.000 1.040 156 I HN 0.463 nan 8.210 nan 0.000 0.405 157 N N 0.792 119.451 118.700 -0.068 0.000 2.069 157 N HA -0.235 4.506 4.740 0.002 0.000 0.191 157 N C 1.844 177.339 175.510 -0.026 0.000 1.031 157 N CA 1.464 54.533 53.050 0.032 0.000 0.852 157 N CB 0.020 38.559 38.487 0.086 0.000 1.018 157 N HN 0.280 nan 8.380 nan 0.000 0.423 158 E N 0.021 120.183 120.200 -0.064 0.000 2.110 158 E HA -0.095 4.256 4.350 0.002 0.000 0.193 158 E C 1.773 178.283 176.600 -0.150 0.000 0.988 158 E CA 1.018 57.350 56.400 -0.112 0.000 0.804 158 E CB -0.334 29.318 29.700 -0.079 0.000 0.745 158 E HN 0.454 nan 8.360 nan 0.000 0.458 159 T N 0.629 115.108 114.554 -0.125 0.000 2.857 159 T HA -0.016 4.335 4.350 0.002 0.000 0.266 159 T C 1.887 176.523 174.700 -0.108 0.000 1.048 159 T CA 1.124 63.157 62.100 -0.112 0.000 1.139 159 T CB -0.088 68.716 68.868 -0.105 0.000 0.874 159 T HN 0.235 nan 8.240 nan 0.000 0.455 160 A N 1.835 124.599 122.820 -0.094 0.000 1.933 160 A HA -0.106 4.215 4.320 0.002 0.000 0.218 160 A C 2.207 179.689 177.584 -0.170 0.000 1.175 160 A CA 1.884 53.892 52.037 -0.047 0.000 0.628 160 A CB -0.535 18.503 19.000 0.062 0.000 0.814 160 A HN 0.478 nan 8.150 nan 0.000 0.444 161 K N -0.101 120.023 120.400 -0.458 0.000 2.063 161 K HA -0.217 4.104 4.320 0.002 0.000 0.208 161 K C 1.874 178.248 176.600 -0.377 0.000 1.048 161 K CA 1.805 57.568 56.287 -0.874 0.000 0.928 161 K CB -0.203 31.599 32.500 -1.164 0.000 0.713 161 K HN 0.629 nan 8.250 nan 0.000 0.442 162 E N 0.417 120.473 120.200 -0.240 0.000 2.077 162 E HA -0.166 4.185 4.350 0.002 0.000 0.193 162 E C 1.986 178.536 176.600 -0.084 0.000 0.989 162 E CA 1.263 57.583 56.400 -0.134 0.000 0.800 162 E CB -0.017 29.623 29.700 -0.100 0.000 0.746 162 E HN 0.334 nan 8.360 nan 0.000 0.452 163 L N -0.687 120.495 121.223 -0.067 0.000 2.395 163 L HA 0.041 4.382 4.340 0.002 0.000 0.218 163 L C 1.434 178.298 176.870 -0.009 0.000 1.130 163 L CA 0.551 55.377 54.840 -0.024 0.000 0.826 163 L CB -0.194 41.865 42.059 -0.000 0.000 0.941 163 L HN 0.347 nan 8.230 nan 0.000 0.451 164 G N 0.164 108.951 108.800 -0.022 0.000 2.160 164 G HA2 -0.200 3.761 3.960 0.002 0.000 0.244 164 G HA3 -0.200 3.761 3.960 0.002 0.000 0.244 164 G C 0.059 175.002 174.900 0.070 0.000 1.022 164 G CA 0.004 45.120 45.100 0.026 0.000 0.741 164 G HN 0.313 nan 8.290 nan 0.000 0.508 165 E N -0.720 119.526 120.200 0.076 0.000 2.370 165 E HA 0.707 5.058 4.350 0.002 0.000 0.259 165 E C -0.307 176.379 176.600 0.143 0.000 0.947 165 E CA -0.348 56.109 56.400 0.095 0.000 0.809 165 E CB 1.431 31.173 29.700 0.070 0.000 1.300 165 E HN 0.112 nan 8.360 nan 0.000 0.419 166 T N 0.512 115.140 114.554 0.123 0.000 2.807 166 T HA 0.653 5.004 4.350 0.002 0.000 0.279 166 T C -0.545 174.230 174.700 0.124 0.000 0.993 166 T CA -0.647 61.533 62.100 0.133 0.000 0.970 166 T CB 1.436 70.361 68.868 0.094 0.000 0.950 166 T HN 0.465 nan 8.240 nan 0.000 0.441 167 A N 3.542 126.446 122.820 0.140 0.000 2.317 167 A HA 0.675 4.996 4.320 0.002 0.000 0.327 167 A C -0.049 177.633 177.584 0.162 0.000 1.178 167 A CA -0.923 51.221 52.037 0.178 0.000 0.817 167 A CB 0.420 19.532 19.000 0.186 0.000 1.189 167 A HN 0.742 nan 8.150 nan 0.000 0.489 168 N N 1.094 119.893 118.700 0.165 0.000 2.472 168 N HA 0.429 5.170 4.740 0.002 0.000 0.277 168 N C -0.567 175.026 175.510 0.138 0.000 1.081 168 N CA -0.072 53.048 53.050 0.117 0.000 0.973 168 N CB 1.694 40.219 38.487 0.063 0.000 1.105 168 N HN 0.649 nan 8.380 nan 0.000 0.470 169 V N -1.006 118.960 119.914 0.087 0.000 2.577 169 V HA 0.924 5.045 4.120 0.002 0.000 0.303 169 V C -0.017 176.026 176.094 -0.084 0.000 1.042 169 V CA -1.026 61.253 62.300 -0.034 0.000 0.872 169 V CB 1.124 32.849 31.823 -0.164 0.000 0.998 169 V HN 0.678 nan 8.190 nan 0.000 0.423 170 A N 4.298 127.023 122.820 -0.157 0.000 2.326 170 A HA 1.018 5.339 4.320 0.002 0.000 0.303 170 A C -1.071 176.318 177.584 -0.325 0.000 1.164 170 A CA -0.661 51.376 52.037 0.000 0.000 0.929 170 A CB 1.181 20.219 19.000 0.064 0.000 1.363 170 A HN 0.945 nan 8.150 nan 0.000 0.498 171 F N -0.460 119.569 119.950 0.132 0.000 2.562 171 F HA 0.466 4.994 4.527 0.002 0.000 0.319 171 F C 0.300 176.195 175.800 0.158 0.000 1.154 171 F CA -0.329 57.748 58.000 0.129 0.000 0.931 171 F CB 1.887 40.968 39.000 0.135 0.000 1.198 171 F HN 0.608 nan 8.300 nan 0.000 0.444 172 R N 5.405 126.058 120.500 0.254 0.000 2.248 172 R HA 0.622 4.963 4.340 0.002 0.000 0.328 172 R C -0.746 175.671 176.300 0.196 0.000 1.067 172 R CA -0.186 56.097 56.100 0.305 0.000 0.924 172 R CB 0.225 30.705 30.300 0.301 0.000 1.013 172 R HN 0.796 nan 8.270 nan 0.000 0.454 173 I N 0.970 121.605 120.570 0.109 0.000 2.797 173 I HA 0.468 4.640 4.170 0.002 0.000 0.307 173 I C -0.835 175.251 176.117 -0.052 0.000 1.033 173 I CA -1.276 60.007 61.300 -0.029 0.000 1.071 173 I CB 2.306 40.181 38.000 -0.209 0.000 1.255 173 I HN 0.407 nan 8.210 nan 0.000 0.445 174 N N 4.054 122.702 118.700 -0.086 0.000 2.707 174 N HA 0.413 5.154 4.740 0.002 0.000 0.235 174 N C -2.601 172.842 175.510 -0.112 0.000 1.028 174 N CA -1.272 51.741 53.050 -0.062 0.000 0.906 174 N CB 0.925 39.401 38.487 -0.019 0.000 1.131 174 N HN 0.415 nan 8.380 nan 0.000 0.509 175 P HA -0.053 nan 4.420 nan 0.000 0.267 175 P C 0.469 177.729 177.300 -0.067 0.000 1.201 175 P CA 0.008 63.045 63.100 -0.106 0.000 0.775 175 P CB 0.674 32.326 31.700 -0.079 0.000 0.854 176 N N 2.088 120.764 118.700 -0.041 0.000 3.210 176 N HA 0.015 4.756 4.740 0.002 0.000 0.314 176 N C -0.567 174.940 175.510 -0.005 0.000 1.291 176 N CA 0.121 53.163 53.050 -0.013 0.000 1.202 176 N CB -0.497 37.997 38.487 0.012 0.000 1.475 176 N HN 0.063 nan 8.380 nan 0.000 0.554 177 V N 1.654 121.555 119.914 -0.021 0.000 2.872 177 V HA -0.063 4.058 4.120 0.002 0.000 0.307 177 V C 1.129 177.233 176.094 0.016 0.000 1.072 177 V CA -0.311 61.976 62.300 -0.022 0.000 1.148 177 V CB 0.591 32.383 31.823 -0.052 0.000 0.954 177 V HN 0.467 nan 8.190 nan 0.000 0.490 178 N N 4.962 123.691 118.700 0.048 0.000 2.411 178 N HA 0.140 4.881 4.740 0.002 0.000 0.259 178 N C -1.838 173.718 175.510 0.076 0.000 1.103 178 N CA -1.473 51.617 53.050 0.066 0.000 0.954 178 N CB 1.825 40.363 38.487 0.085 0.000 1.085 178 N HN 0.311 nan 8.380 nan 0.000 0.485 179 P HA -0.145 nan 4.420 nan 0.000 0.218 179 P C 0.989 178.308 177.300 0.030 0.000 1.146 179 P CA 1.205 64.326 63.100 0.035 0.000 0.813 179 P CB 0.428 32.141 31.700 0.022 0.000 0.778 180 K N -0.823 119.594 120.400 0.028 0.000 2.005 180 K HA -0.039 4.282 4.320 0.002 0.000 0.206 180 K C 2.183 178.771 176.600 -0.019 0.000 1.044 180 K CA 2.128 58.419 56.287 0.006 0.000 0.942 180 K CB -1.671 30.833 32.500 0.006 0.000 0.727 180 K HN 0.259 nan 8.250 nan 0.000 0.439 181 T N -0.119 114.432 114.554 -0.005 0.000 2.635 181 T HA -0.182 4.169 4.350 0.002 0.000 0.267 181 T C 0.665 175.154 174.700 -0.352 0.000 1.040 181 T CA 1.303 63.326 62.100 -0.129 0.000 1.156 181 T CB -0.493 68.390 68.868 0.025 0.000 0.863 181 T HN 0.234 nan 8.240 nan 0.000 0.430 182 H N 1.362 120.420 119.070 -0.020 0.000 2.530 182 H HA 0.435 4.992 4.556 0.002 0.000 0.246 182 H C -2.193 173.118 175.328 -0.030 0.000 1.346 182 H CA -2.299 53.730 56.048 -0.032 0.000 1.424 182 H CB 1.208 30.941 29.762 -0.048 0.000 1.445 182 H HN 0.221 nan 8.280 nan 0.000 0.511 183 P HA -0.232 nan 4.420 nan 0.000 0.215 183 P C 1.163 178.476 177.300 0.023 0.000 1.157 183 P CA 1.694 64.806 63.100 0.021 0.000 0.874 183 P CB 0.487 32.186 31.700 -0.001 0.000 0.790 184 K N -0.819 119.592 120.400 0.019 0.000 2.001 184 K HA -0.086 4.235 4.320 0.002 0.000 0.208 184 K C 2.051 178.654 176.600 0.004 0.000 1.048 184 K CA 1.245 57.538 56.287 0.009 0.000 0.932 184 K CB -0.879 31.622 32.500 0.000 0.000 0.715 184 K HN 0.053 nan 8.250 nan 0.000 0.437 185 I N 2.037 122.608 120.570 0.002 0.000 2.194 185 I HA -0.280 3.891 4.170 0.002 0.000 0.246 185 I C 2.273 178.378 176.117 -0.021 0.000 1.093 185 I CA 1.518 62.797 61.300 -0.034 0.000 1.355 185 I CB -1.327 36.633 38.000 -0.067 0.000 1.046 185 I HN 0.094 nan 8.210 nan 0.000 0.413 186 S N 0.316 116.019 115.700 0.005 0.000 2.355 186 S HA -0.146 4.325 4.470 0.002 0.000 0.222 186 S C 2.043 176.647 174.600 0.007 0.000 1.031 186 S CA 1.892 60.095 58.200 0.005 0.000 0.993 186 S CB -0.482 62.729 63.200 0.019 0.000 0.859 186 S HN 0.490 nan 8.310 nan 0.000 0.453 187 T N 1.750 116.311 114.554 0.011 0.000 2.708 187 T HA -0.066 4.285 4.350 0.002 0.000 0.266 187 T C 2.094 176.805 174.700 0.019 0.000 1.037 187 T CA 1.415 63.523 62.100 0.013 0.000 1.146 187 T CB -0.958 67.918 68.868 0.013 0.000 0.865 187 T HN 0.553 nan 8.240 nan 0.000 0.435 188 G N 1.109 109.921 108.800 0.019 0.000 2.450 188 G HA2 -0.131 3.830 3.960 0.002 0.000 0.220 188 G HA3 -0.131 3.830 3.960 0.002 0.000 0.220 188 G C 1.382 176.316 174.900 0.057 0.000 1.130 188 G CA 0.511 45.634 45.100 0.038 0.000 0.760 188 G HN 0.470 nan 8.290 nan 0.000 0.557 189 L N -0.877 120.365 121.223 0.033 0.000 2.446 189 L HA 0.181 4.522 4.340 0.002 0.000 0.219 189 L C 2.533 179.425 176.870 0.037 0.000 1.116 189 L CA 0.610 55.475 54.840 0.042 0.000 0.844 189 L CB 0.092 42.154 42.059 0.005 0.000 0.970 189 L HN 0.169 nan 8.230 nan 0.000 0.457 190 K N 0.296 120.710 120.400 0.024 0.000 2.365 190 K HA 0.024 4.345 4.320 0.002 0.000 0.195 190 K C 1.826 178.432 176.600 0.010 0.000 1.079 190 K CA 0.192 56.487 56.287 0.014 0.000 0.979 190 K CB 0.366 32.871 32.500 0.007 0.000 0.929 190 K HN 0.202 nan 8.250 nan 0.000 0.523 191 K N 0.653 121.061 120.400 0.013 0.000 2.356 191 K HA 0.102 4.423 4.320 0.002 0.000 0.195 191 K C 0.302 176.896 176.600 -0.010 0.000 1.037 191 K CA 0.152 56.440 56.287 0.002 0.000 1.014 191 K CB 0.089 32.593 32.500 0.006 0.000 0.815 191 K HN 0.008 nan 8.250 nan 0.000 0.507 192 N N 1.325 120.026 118.700 0.003 0.000 2.364 192 N HA 0.027 4.768 4.740 0.002 0.000 0.264 192 N C 0.311 175.743 175.510 -0.129 0.000 1.263 192 N CA -0.398 52.625 53.050 -0.045 0.000 0.959 192 N CB 0.723 39.249 38.487 0.064 0.000 1.204 192 N HN 0.162 nan 8.380 nan 0.000 0.550 193 K N -0.220 119.967 120.400 -0.354 0.000 2.400 193 K HA 0.118 4.439 4.320 0.002 0.000 0.194 193 K C -0.336 176.071 176.600 -0.321 0.000 1.033 193 K CA 0.456 56.519 56.287 -0.374 0.000 1.021 193 K CB 0.057 32.277 32.500 -0.467 0.000 0.808 193 K HN 0.216 nan 8.250 nan 0.000 0.505 194 F N 2.274 122.247 119.950 0.038 0.000 2.368 194 F HA 0.420 4.948 4.527 0.002 0.000 0.308 194 F C 1.466 177.293 175.800 0.046 0.000 1.198 194 F CA 0.254 58.284 58.000 0.051 0.000 1.130 194 F CB -0.272 38.776 39.000 0.081 0.000 1.300 194 F HN 0.272 nan 8.300 nan 0.000 0.537 195 G N 0.207 109.184 108.800 0.295 0.000 3.016 195 G HA2 -0.218 3.743 3.960 0.002 0.000 0.518 195 G HA3 -0.218 3.743 3.960 0.002 0.000 0.518 195 G C -1.321 173.642 174.900 0.106 0.000 1.586 195 G CA -0.873 44.333 45.100 0.176 0.000 1.051 195 G HN 0.676 nan 8.290 nan 0.000 0.572 196 L N 0.781 122.053 121.223 0.082 0.000 2.265 196 L HA 0.352 4.693 4.340 0.002 0.000 0.289 196 L C 0.506 177.365 176.870 -0.019 0.000 1.033 196 L CA -0.675 54.194 54.840 0.049 0.000 0.814 196 L CB 1.629 43.742 42.059 0.091 0.000 1.203 196 L HN 0.732 nan 8.230 nan 0.000 0.423 197 D N 1.989 122.379 120.400 -0.018 0.000 2.487 197 D HA 0.038 4.679 4.640 0.002 0.000 0.243 197 D C 0.859 177.104 176.300 -0.092 0.000 1.154 197 D CA -0.024 53.948 54.000 -0.047 0.000 0.876 197 D CB 1.260 42.048 40.800 -0.019 0.000 1.161 197 D HN 0.242 nan 8.370 nan 0.000 0.478 198 V N 4.164 123.981 119.914 -0.162 0.000 2.255 198 V HA -0.152 3.969 4.120 0.002 0.000 0.243 198 V C 2.271 178.327 176.094 -0.064 0.000 1.038 198 V CA 1.454 63.617 62.300 -0.229 0.000 1.008 198 V CB -0.716 30.888 31.823 -0.365 0.000 0.645 198 V HN 0.751 nan 8.190 nan 0.000 0.449 199 E N 1.098 121.276 120.200 -0.037 0.000 2.114 199 E HA -0.275 4.076 4.350 0.002 0.000 0.199 199 E C 2.244 178.853 176.600 0.014 0.000 1.008 199 E CA 2.058 58.461 56.400 0.004 0.000 0.810 199 E CB -0.138 29.564 29.700 0.003 0.000 0.739 199 E HN 0.721 nan 8.360 nan 0.000 0.456 200 S N -1.091 114.612 115.700 0.005 0.000 2.515 200 S HA 0.055 4.526 4.470 0.002 0.000 0.231 200 S C 1.487 176.099 174.600 0.021 0.000 0.987 200 S CA 0.883 59.090 58.200 0.012 0.000 0.936 200 S CB 0.075 63.279 63.200 0.006 0.000 0.766 200 S HN 0.491 nan 8.310 nan 0.000 0.528 201 G N 0.908 109.725 108.800 0.029 0.000 2.137 201 G HA2 -0.226 3.736 3.960 0.002 0.000 0.237 201 G HA3 -0.226 3.736 3.960 0.002 0.000 0.237 201 G C 0.427 175.353 174.900 0.044 0.000 1.002 201 G CA 0.394 45.525 45.100 0.051 0.000 0.702 201 G HN 0.568 nan 8.290 nan 0.000 0.515 202 I N 0.056 120.642 120.570 0.027 0.000 2.480 202 I HA 0.071 4.242 4.170 0.002 0.000 0.251 202 I C 2.974 179.115 176.117 0.040 0.000 1.124 202 I CA 1.198 62.516 61.300 0.030 0.000 1.444 202 I CB -0.357 37.656 38.000 0.022 0.000 1.098 202 I HN 0.287 nan 8.210 nan 0.000 0.428 203 A N 0.674 123.505 122.820 0.018 0.000 1.902 203 A HA -0.259 4.063 4.320 0.002 0.000 0.217 203 A C 2.278 179.939 177.584 0.129 0.000 1.181 203 A CA 1.891 53.944 52.037 0.027 0.000 0.623 203 A CB -0.537 18.338 19.000 -0.209 0.000 0.818 203 A HN 0.368 nan 8.150 nan 0.000 0.443 204 M N -0.032 119.687 119.600 0.200 0.000 2.132 204 M HA -0.075 4.406 4.480 0.002 0.000 0.263 204 M C 2.007 178.326 176.300 0.031 0.000 1.065 204 M CA 2.261 57.653 55.300 0.154 0.000 1.122 204 M CB -0.345 32.344 32.600 0.148 0.000 1.365 204 M HN 0.420 nan 8.290 nan 0.000 0.411 205 K N -0.318 120.104 120.400 0.037 0.000 2.063 205 K HA -0.175 4.146 4.320 0.002 0.000 0.208 205 K C 1.759 178.363 176.600 0.007 0.000 1.048 205 K CA 1.642 57.941 56.287 0.019 0.000 0.928 205 K CB -0.284 32.233 32.500 0.029 0.000 0.713 205 K HN 0.415 nan 8.250 nan 0.000 0.442 206 A N 1.551 124.379 122.820 0.013 0.000 1.832 206 A HA -0.118 4.203 4.320 0.002 0.000 0.214 206 A C 2.130 179.648 177.584 -0.110 0.000 1.200 206 A CA 1.628 53.687 52.037 0.037 0.000 0.610 206 A CB -0.700 18.392 19.000 0.153 0.000 0.842 206 A HN 0.345 nan 8.150 nan 0.000 0.444 207 I N -0.349 119.968 120.570 -0.422 0.000 2.151 207 I HA -0.331 3.840 4.170 0.002 0.000 0.243 207 I C 2.489 178.460 176.117 -0.244 0.000 1.080 207 I CA 1.891 62.790 61.300 -0.667 0.000 1.339 207 I CB -0.380 37.242 38.000 -0.629 0.000 1.039 207 I HN 0.311 nan 8.210 nan 0.000 0.409 208 K N 0.193 120.511 120.400 -0.136 0.000 2.147 208 K HA -0.174 4.147 4.320 0.002 0.000 0.205 208 K C 2.198 178.781 176.600 -0.028 0.000 1.049 208 K CA 1.383 57.630 56.287 -0.067 0.000 0.936 208 K CB -0.139 32.336 32.500 -0.043 0.000 0.722 208 K HN 0.329 nan 8.250 nan 0.000 0.446 209 M N 0.246 119.840 119.600 -0.010 0.000 2.175 209 M HA -0.133 4.348 4.480 0.002 0.000 0.264 209 M C 2.041 178.372 176.300 0.052 0.000 1.063 209 M CA 1.416 56.732 55.300 0.026 0.000 1.119 209 M CB -0.009 32.618 32.600 0.045 0.000 1.377 209 M HN 0.159 nan 8.290 nan 0.000 0.415 210 A N 0.516 123.383 122.820 0.077 0.000 1.898 210 A HA -0.088 4.233 4.320 0.002 0.000 0.216 210 A C 1.940 179.573 177.584 0.082 0.000 1.181 210 A CA 1.114 53.236 52.037 0.141 0.000 0.620 210 A CB -0.938 18.262 19.000 0.334 0.000 0.819 210 A HN 0.569 nan 8.150 nan 0.000 0.442 211 L N -0.326 120.919 121.223 0.036 0.000 2.187 211 L HA -0.156 4.185 4.340 0.002 0.000 0.213 211 L C 1.822 178.696 176.870 0.007 0.000 1.100 211 L CA 0.987 55.837 54.840 0.016 0.000 0.765 211 L CB -0.363 41.690 42.059 -0.010 0.000 0.904 211 L HN 0.341 nan 8.230 nan 0.000 0.437 212 E N -0.582 119.623 120.200 0.009 0.000 2.479 212 E HA 0.145 4.496 4.350 0.002 0.000 0.193 212 E C 0.507 177.107 176.600 -0.001 0.000 1.049 212 E CA 0.213 56.614 56.400 0.001 0.000 0.870 212 E CB 0.223 29.926 29.700 0.005 0.000 0.944 212 E HN 0.453 nan 8.360 nan 0.000 0.492 213 M N 0.342 119.950 119.600 0.012 0.000 2.277 213 M HA 0.160 4.641 4.480 0.002 0.000 0.350 213 M C 1.018 177.272 176.300 -0.077 0.000 1.180 213 M CA 0.043 55.350 55.300 0.012 0.000 1.103 213 M CB 1.171 33.815 32.600 0.074 0.000 1.577 213 M HN -0.185 nan 8.290 nan 0.000 0.459 214 E N 1.001 121.059 120.200 -0.237 0.000 2.478 214 E HA -0.052 4.299 4.350 0.002 0.000 0.194 214 E C -0.112 176.030 176.600 -0.763 0.000 1.045 214 E CA 0.831 56.892 56.400 -0.565 0.000 0.868 214 E CB 0.297 29.492 29.700 -0.840 0.000 0.885 214 E HN 0.622 nan 8.360 nan 0.000 0.505 215 Y N -0.427 119.886 120.300 0.021 0.000 2.682 215 Y HA 0.177 4.728 4.550 0.002 0.000 0.251 215 Y C 0.224 176.140 175.900 0.027 0.000 1.172 215 Y CA -0.719 57.393 58.100 0.020 0.000 1.186 215 Y CB 0.707 39.172 38.460 0.010 0.000 1.216 215 Y HN -0.166 nan 8.280 nan 0.000 0.540 216 V N -1.676 118.303 119.914 0.108 0.000 2.823 216 V HA 0.528 4.649 4.120 0.002 0.000 0.312 216 V C -0.752 175.394 176.094 0.087 0.000 1.072 216 V CA -1.100 61.263 62.300 0.104 0.000 0.937 216 V CB 2.373 34.261 31.823 0.108 0.000 1.013 216 V HN 0.316 nan 8.190 nan 0.000 0.430 217 N N 2.659 121.420 118.700 0.100 0.000 2.531 217 N HA 0.451 5.192 4.740 0.002 0.000 0.268 217 N C -0.513 175.073 175.510 0.128 0.000 1.023 217 N CA -0.621 52.485 53.050 0.093 0.000 0.896 217 N CB 2.041 40.573 38.487 0.074 0.000 1.233 217 N HN 1.006 nan 8.380 nan 0.000 0.512 218 V N 2.265 122.275 119.914 0.160 0.000 2.540 218 V HA 0.124 4.245 4.120 0.002 0.000 0.297 218 V C 1.132 177.326 176.094 0.168 0.000 1.024 218 V CA -0.016 62.426 62.300 0.237 0.000 1.105 218 V CB 0.697 32.655 31.823 0.225 0.000 0.938 218 V HN 0.503 nan 8.190 nan 0.000 0.482 219 V N 1.116 121.138 119.914 0.179 0.000 3.451 219 V HA 0.866 4.987 4.120 0.002 0.000 0.288 219 V C 0.785 176.962 176.094 0.139 0.000 1.502 219 V CA 0.572 62.949 62.300 0.128 0.000 1.026 219 V CB -0.360 31.518 31.823 0.092 0.000 0.840 219 V HN 1.674 nan 8.190 nan 0.000 0.437 220 G N 0.183 109.103 108.800 0.199 0.000 2.317 220 G HA2 0.530 4.491 3.960 0.002 0.000 0.293 220 G HA3 0.530 4.491 3.960 0.002 0.000 0.293 220 G C -1.477 173.595 174.900 0.286 0.000 1.287 220 G CA 0.175 45.392 45.100 0.196 0.000 0.850 220 G HN 1.226 nan 8.290 nan 0.000 0.515 221 V N -2.357 117.705 119.914 0.247 0.000 2.962 221 V HA 0.916 5.037 4.120 0.002 0.000 0.313 221 V C -0.551 175.692 176.094 0.247 0.000 1.099 221 V CA -0.809 61.670 62.300 0.299 0.000 0.971 221 V CB 1.872 33.874 31.823 0.298 0.000 1.028 221 V HN 1.351 nan 8.190 nan 0.000 0.430 222 H N 2.165 121.315 119.070 0.134 0.000 2.821 222 H HA 0.786 5.343 4.556 0.002 0.000 0.373 222 H C -1.677 173.693 175.328 0.070 0.000 1.165 222 H CA -0.305 55.790 56.048 0.079 0.000 1.154 222 H CB 2.173 31.966 29.762 0.051 0.000 1.765 222 H HN 1.111 nan 8.280 nan 0.000 0.549 223 C N 4.878 123.706 119.300 -0.786 0.000 3.006 223 C HA 0.346 4.807 4.460 0.002 0.000 0.359 223 C C -1.826 172.866 174.990 -0.497 0.000 1.103 223 C CA -0.436 58.300 59.018 -0.470 0.000 1.286 223 C CB 0.742 28.370 27.740 -0.187 0.000 1.694 223 C HN 0.969 nan 8.230 nan 0.000 0.511 224 H N 5.879 124.754 119.070 -0.325 0.000 2.823 224 H HA 0.406 4.963 4.556 0.002 0.000 0.332 224 H C 0.470 175.742 175.328 -0.093 0.000 0.980 224 H CA -0.123 55.829 56.048 -0.160 0.000 1.286 224 H CB 1.538 31.254 29.762 -0.077 0.000 1.541 224 H HN 0.855 nan 8.280 nan 0.000 0.521 225 I N 1.686 121.976 120.570 -0.467 0.000 3.603 225 I HA 0.471 4.642 4.170 0.002 0.000 0.297 225 I C 0.688 176.572 176.117 -0.388 0.000 1.269 225 I CA 0.328 61.414 61.300 -0.357 0.000 1.361 225 I CB 0.655 38.469 38.000 -0.309 0.000 1.063 225 I HN 0.566 nan 8.210 nan 0.000 0.448 226 G N 0.343 108.768 108.800 -0.626 0.000 2.345 226 G HA2 0.346 4.307 3.960 0.002 0.000 0.285 226 G HA3 0.346 4.307 3.960 0.002 0.000 0.285 226 G C -1.628 173.175 174.900 -0.161 0.000 1.297 226 G CA 0.084 45.004 45.100 -0.300 0.000 0.875 226 G HN 0.214 nan 8.290 nan 0.000 0.506 227 S N -1.429 114.264 115.700 -0.012 0.000 2.564 227 S HA 0.530 5.002 4.470 0.002 0.000 0.274 227 S C 0.097 174.741 174.600 0.074 0.000 1.124 227 S CA 1.039 59.291 58.200 0.086 0.000 0.869 227 S CB 1.733 64.979 63.200 0.077 0.000 1.105 227 S HN 2.151 nan 8.310 nan 0.000 0.472 228 Q N 1.249 121.134 119.800 0.143 0.000 2.475 228 Q HA -0.156 4.185 4.340 0.002 0.000 0.280 228 Q C -1.383 174.700 176.000 0.138 0.000 1.234 228 Q CA 0.840 56.740 55.803 0.162 0.000 0.873 228 Q CB -2.231 26.595 28.738 0.146 0.000 1.256 228 Q HN 0.626 nan 8.270 nan 0.000 0.475 229 L N 0.893 122.204 121.223 0.147 0.000 2.281 229 L HA 0.330 4.671 4.340 0.002 0.000 0.285 229 L C 1.105 178.093 176.870 0.196 0.000 1.074 229 L CA 0.440 55.343 54.840 0.105 0.000 0.817 229 L CB 0.854 42.885 42.059 -0.046 0.000 1.168 229 L HN 0.367 nan 8.230 nan 0.000 0.434 230 T N -2.324 112.315 114.554 0.141 0.000 3.242 230 T HA 0.273 4.624 4.350 0.002 0.000 0.253 230 T C -0.379 174.396 174.700 0.125 0.000 0.946 230 T CA -0.617 61.569 62.100 0.143 0.000 0.944 230 T CB -0.261 68.675 68.868 0.114 0.000 1.122 230 T HN 0.469 nan 8.240 nan 0.000 0.546 231 D N 0.758 121.252 120.400 0.157 0.000 2.966 231 D HA 0.243 4.884 4.640 0.002 0.000 0.222 231 D C 0.947 177.379 176.300 0.220 0.000 1.292 231 D CA -0.932 53.149 54.000 0.134 0.000 0.907 231 D CB 1.265 42.108 40.800 0.072 0.000 1.621 231 D HN 0.254 nan 8.370 nan 0.000 0.557 232 I N 1.069 121.774 120.570 0.224 0.000 2.830 232 I HA -0.001 4.171 4.170 0.002 0.000 0.263 232 I C 1.816 178.074 176.117 0.234 0.000 1.230 232 I CA 0.424 61.906 61.300 0.304 0.000 1.480 232 I CB -0.161 37.941 38.000 0.170 0.000 1.095 232 I HN 0.236 nan 8.210 nan 0.000 0.455 233 S N 2.555 118.353 115.700 0.163 0.000 2.359 233 S HA -0.099 4.372 4.470 0.002 0.000 0.223 233 S C -0.058 174.645 174.600 0.171 0.000 1.039 233 S CA 2.240 60.558 58.200 0.196 0.000 1.042 233 S CB -1.178 62.136 63.200 0.190 0.000 0.915 233 S HN 0.343 nan 8.310 nan 0.000 0.439 234 P HA -0.038 nan 4.420 nan 0.000 0.215 234 P C 0.930 178.053 177.300 -0.295 0.000 1.153 234 P CA 1.120 64.080 63.100 -0.233 0.000 0.853 234 P CB -0.169 31.341 31.700 -0.316 0.000 0.788 235 F N -1.028 118.903 119.950 -0.031 0.000 2.134 235 F HA -0.128 4.400 4.527 0.002 0.000 0.299 235 F C 2.316 178.095 175.800 -0.034 0.000 1.097 235 F CA 1.081 59.063 58.000 -0.029 0.000 1.264 235 F CB -1.351 37.657 39.000 0.013 0.000 1.001 235 F HN -0.153 nan 8.300 nan 0.000 0.479 236 I N -0.252 120.414 120.570 0.160 0.000 2.179 236 I HA -0.278 3.893 4.170 0.002 0.000 0.242 236 I C 2.516 178.648 176.117 0.026 0.000 1.088 236 I CA 1.668 63.027 61.300 0.098 0.000 1.357 236 I CB -0.433 37.629 38.000 0.102 0.000 1.051 236 I HN 0.069 nan 8.210 nan 0.000 0.409 237 E N 1.325 121.479 120.200 -0.077 0.000 2.085 237 E HA -0.289 4.062 4.350 0.002 0.000 0.194 237 E C 2.015 178.531 176.600 -0.140 0.000 0.994 237 E CA 1.714 58.006 56.400 -0.180 0.000 0.801 237 E CB -0.183 29.150 29.700 -0.610 0.000 0.743 237 E HN 0.435 nan 8.360 nan 0.000 0.453 238 E N -0.727 119.387 120.200 -0.143 0.000 2.038 238 E HA -0.199 4.152 4.350 0.002 0.000 0.195 238 E C 1.836 178.407 176.600 -0.047 0.000 1.000 238 E CA 2.043 58.384 56.400 -0.098 0.000 0.803 238 E CB -0.218 29.436 29.700 -0.077 0.000 0.750 238 E HN 0.336 nan 8.360 nan 0.000 0.448 239 T N 1.356 115.905 114.554 -0.009 0.000 2.665 239 T HA -0.209 4.143 4.350 0.002 0.000 0.268 239 T C 1.917 176.581 174.700 -0.061 0.000 1.035 239 T CA 1.362 63.449 62.100 -0.022 0.000 1.151 239 T CB -0.314 68.561 68.868 0.013 0.000 0.862 239 T HN 0.135 nan 8.240 nan 0.000 0.438 240 R N 0.920 121.415 120.500 -0.007 0.000 2.080 240 R HA -0.092 4.249 4.340 0.002 0.000 0.236 240 R C 2.380 178.691 176.300 0.017 0.000 1.137 240 R CA 1.571 57.696 56.100 0.042 0.000 0.943 240 R CB -0.242 30.127 30.300 0.116 0.000 0.846 240 R HN 0.165 nan 8.270 nan 0.000 0.431 241 K N -0.182 120.223 120.400 0.009 0.000 2.147 241 K HA -0.057 4.264 4.320 0.002 0.000 0.205 241 K C 1.930 178.544 176.600 0.023 0.000 1.049 241 K CA 0.835 57.134 56.287 0.021 0.000 0.936 241 K CB -0.285 32.207 32.500 -0.013 0.000 0.722 241 K HN 0.017 nan 8.250 nan 0.000 0.446 242 V N 0.487 120.392 119.914 -0.015 0.000 2.307 242 V HA -0.231 3.891 4.120 0.002 0.000 0.245 242 V C 2.200 178.302 176.094 0.012 0.000 1.045 242 V CA 1.420 63.728 62.300 0.014 0.000 1.024 242 V CB -0.372 31.440 31.823 -0.019 0.000 0.651 242 V HN 0.311 nan 8.190 nan 0.000 0.449 243 M N -0.347 119.155 119.600 -0.163 0.000 2.159 243 M HA -0.156 4.325 4.480 0.002 0.000 0.263 243 M C 1.956 178.130 176.300 -0.209 0.000 1.063 243 M CA 1.532 56.597 55.300 -0.391 0.000 1.110 243 M CB -1.282 30.663 32.600 -1.093 0.000 1.374 243 M HN 0.357 nan 8.290 nan 0.000 0.411 244 D N -0.277 120.115 120.400 -0.013 0.000 2.149 244 D HA -0.163 4.478 4.640 0.002 0.000 0.198 244 D C 1.717 178.122 176.300 0.175 0.000 0.990 244 D CA 1.000 55.114 54.000 0.190 0.000 0.839 244 D CB -0.369 40.548 40.800 0.195 0.000 0.948 244 D HN 0.294 nan 8.370 nan 0.000 0.460 245 F N 1.003 120.958 119.950 0.009 0.000 2.259 245 F HA -0.121 4.408 4.527 0.002 0.000 0.298 245 F C 2.044 177.850 175.800 0.010 0.000 1.088 245 F CA 0.614 58.619 58.000 0.010 0.000 1.358 245 F CB -0.130 38.870 39.000 0.000 0.000 1.040 245 F HN -0.218 nan 8.300 nan 0.000 0.505 246 V N 0.342 120.236 119.914 -0.034 0.000 2.427 246 V HA -0.264 3.857 4.120 0.002 0.000 0.248 246 V C 2.642 178.679 176.094 -0.094 0.000 1.051 246 V CA 1.686 63.926 62.300 -0.101 0.000 1.048 246 V CB -1.076 30.735 31.823 -0.019 0.000 0.666 246 V HN 0.404 nan 8.190 nan 0.000 0.456 247 V N -0.792 119.120 119.914 -0.004 0.000 2.427 247 V HA -0.214 3.907 4.120 0.002 0.000 0.248 247 V C 2.244 178.313 176.094 -0.042 0.000 1.051 247 V CA 2.316 64.635 62.300 0.032 0.000 1.048 247 V CB -0.735 31.167 31.823 0.132 0.000 0.666 247 V HN 0.635 nan 8.190 nan 0.000 0.456 248 E N 0.332 120.480 120.200 -0.087 0.000 2.153 248 E HA -0.177 4.174 4.350 0.002 0.000 0.194 248 E C 2.111 178.574 176.600 -0.229 0.000 0.988 248 E CA 1.683 58.006 56.400 -0.128 0.000 0.811 248 E CB -0.201 29.435 29.700 -0.107 0.000 0.746 248 E HN 0.737 nan 8.360 nan 0.000 0.466 249 L N 0.446 121.456 121.223 -0.356 0.000 2.072 249 L HA -0.119 4.222 4.340 0.002 0.000 0.205 249 L C 2.778 179.548 176.870 -0.166 0.000 1.079 249 L CA 0.712 55.353 54.840 -0.331 0.000 0.752 249 L CB -0.408 41.412 42.059 -0.399 0.000 0.906 249 L HN 0.025 nan 8.230 nan 0.000 0.436 250 K N 0.925 121.256 120.400 -0.115 0.000 2.063 250 K HA -0.217 4.104 4.320 0.002 0.000 0.208 250 K C 1.845 178.416 176.600 -0.048 0.000 1.048 250 K CA 1.606 57.859 56.287 -0.057 0.000 0.928 250 K CB -0.128 32.359 32.500 -0.021 0.000 0.713 250 K HN 0.328 nan 8.250 nan 0.000 0.442 251 E N 0.193 120.363 120.200 -0.050 0.000 2.331 251 E HA -0.147 4.204 4.350 0.002 0.000 0.199 251 E C 1.082 177.658 176.600 -0.041 0.000 1.008 251 E CA 0.760 57.139 56.400 -0.036 0.000 0.843 251 E CB 0.203 29.886 29.700 -0.029 0.000 0.761 251 E HN 0.230 nan 8.360 nan 0.000 0.507 252 E N -0.985 119.178 120.200 -0.062 0.000 2.481 252 E HA 0.095 4.446 4.350 0.002 0.000 0.198 252 E C 0.790 177.361 176.600 -0.049 0.000 1.027 252 E CA 0.503 56.869 56.400 -0.057 0.000 0.900 252 E CB 1.136 30.789 29.700 -0.078 0.000 0.993 252 E HN 0.265 nan 8.360 nan 0.000 0.482 253 G N 1.879 110.652 108.800 -0.046 0.000 2.203 253 G HA2 -0.244 3.718 3.960 0.002 0.000 0.231 253 G HA3 -0.244 3.718 3.960 0.002 0.000 0.231 253 G C 0.027 174.903 174.900 -0.040 0.000 1.058 253 G CA -0.013 45.067 45.100 -0.034 0.000 0.781 253 G HN 0.209 nan 8.290 nan 0.000 0.496 254 I N 0.422 120.958 120.570 -0.056 0.000 2.439 254 I HA 0.359 4.530 4.170 0.002 0.000 0.285 254 I C 0.091 176.179 176.117 -0.049 0.000 1.021 254 I CA -0.749 60.516 61.300 -0.060 0.000 1.091 254 I CB 1.631 39.571 38.000 -0.100 0.000 1.242 254 I HN 0.111 nan 8.210 nan 0.000 0.439 255 E N 6.002 126.191 120.200 -0.018 0.000 2.266 255 E HA 0.494 4.845 4.350 0.002 0.000 0.277 255 E C -0.819 175.793 176.600 0.020 0.000 1.018 255 E CA -0.751 55.650 56.400 0.003 0.000 0.840 255 E CB 2.159 31.869 29.700 0.016 0.000 1.082 255 E HN 0.313 nan 8.360 nan 0.000 0.395 256 I N 2.732 123.323 120.570 0.035 0.000 2.362 256 I HA 0.069 4.240 4.170 0.002 0.000 0.289 256 I C 1.096 177.263 176.117 0.083 0.000 0.994 256 I CA 0.109 61.448 61.300 0.064 0.000 1.158 256 I CB 1.321 39.361 38.000 0.066 0.000 1.315 256 I HN 0.769 nan 8.210 nan 0.000 0.451 257 E N 3.682 123.936 120.200 0.090 0.000 2.076 257 E HA -0.047 4.304 4.350 0.002 0.000 0.190 257 E C -0.377 176.289 176.600 0.109 0.000 0.979 257 E CA 0.834 57.289 56.400 0.093 0.000 0.807 257 E CB 0.573 30.321 29.700 0.081 0.000 0.761 257 E HN 0.566 nan 8.360 nan 0.000 0.454 258 D N -0.257 120.208 120.400 0.108 0.000 2.457 258 D HA 0.296 4.937 4.640 0.002 0.000 0.240 258 D C -1.179 175.182 176.300 0.102 0.000 1.041 258 D CA -0.545 53.516 54.000 0.103 0.000 0.861 258 D CB 2.516 43.364 40.800 0.079 0.000 1.394 258 D HN -0.171 nan 8.370 nan 0.000 0.473 259 V N 2.433 122.392 119.914 0.076 0.000 2.357 259 V HA 0.197 4.318 4.120 0.002 0.000 0.281 259 V C -0.276 175.828 176.094 0.016 0.000 1.015 259 V CA -0.787 61.544 62.300 0.052 0.000 0.827 259 V CB 1.384 33.222 31.823 0.025 0.000 1.018 259 V HN 0.401 nan 8.190 nan 0.000 0.432 260 N N 4.891 123.620 118.700 0.049 0.000 2.426 260 N HA 0.384 5.126 4.740 0.002 0.000 0.257 260 N C 0.231 175.712 175.510 -0.047 0.000 1.002 260 N CA -0.322 52.755 53.050 0.044 0.000 0.942 260 N CB 1.737 40.343 38.487 0.198 0.000 1.112 260 N HN 0.624 nan 8.380 nan 0.000 0.499 261 L N 2.764 123.959 121.223 -0.047 0.000 2.700 261 L HA 0.297 4.638 4.340 0.002 0.000 0.234 261 L C 1.449 178.312 176.870 -0.011 0.000 1.156 261 L CA -0.169 54.640 54.840 -0.052 0.000 0.946 261 L CB -0.649 41.415 42.059 0.008 0.000 1.216 261 L HN 0.744 nan 8.230 nan 0.000 0.493 262 G N 0.371 109.173 108.800 0.002 0.000 2.569 262 G HA2 -0.157 3.804 3.960 0.002 0.000 0.259 262 G HA3 -0.157 3.804 3.960 0.002 0.000 0.259 262 G C 0.147 175.190 174.900 0.237 0.000 1.263 262 G CA -0.324 44.883 45.100 0.179 0.000 0.928 262 G HN 0.471 nan 8.290 nan 0.000 0.572 263 G N -3.208 105.860 108.800 0.446 0.000 3.252 263 G HA2 0.773 4.734 3.960 0.002 0.000 0.181 263 G HA3 0.773 4.734 3.960 0.002 0.000 0.181 263 G C 1.082 176.244 174.900 0.438 0.000 1.187 263 G CA 1.017 46.319 45.100 0.336 0.000 0.886 263 G HN 2.626 nan 8.290 nan 0.000 0.615 264 G N -1.500 107.544 108.800 0.407 0.000 2.151 264 G HA2 0.053 4.014 3.960 0.002 0.000 0.156 264 G HA3 0.053 4.014 3.960 0.002 0.000 0.156 264 G C -0.109 175.070 174.900 0.465 0.000 1.017 264 G CA 0.216 45.547 45.100 0.385 0.000 0.686 264 G HN 1.190 nan 8.290 nan 0.000 0.503 265 L N 2.312 123.763 121.223 0.380 0.000 2.281 265 L HA 0.727 5.068 4.340 0.002 0.000 0.285 265 L C 1.169 178.189 176.870 0.250 0.000 1.074 265 L CA 0.292 55.320 54.840 0.313 0.000 0.817 265 L CB 0.622 42.776 42.059 0.159 0.000 1.168 265 L HN 0.461 nan 8.230 nan 0.000 0.434 266 G N 4.812 113.752 108.800 0.234 0.000 2.690 266 G HA2 0.319 4.280 3.960 0.002 0.000 0.239 266 G HA3 0.319 4.280 3.960 0.002 0.000 0.239 266 G C -0.473 174.487 174.900 0.099 0.000 1.233 266 G CA -0.312 44.892 45.100 0.173 0.000 0.847 266 G HN 0.562 nan 8.290 nan 0.000 0.588 267 I N 0.766 121.340 120.570 0.007 0.000 2.740 267 I HA 0.358 4.529 4.170 0.002 0.000 0.303 267 I C -2.018 173.990 176.117 -0.183 0.000 1.044 267 I CA -2.595 58.613 61.300 -0.154 0.000 1.064 267 I CB 2.550 40.315 38.000 -0.391 0.000 1.249 267 I HN 0.196 nan 8.210 nan 0.000 0.433 268 P HA 0.045 nan 4.420 nan 0.000 0.237 268 P C 0.039 177.359 177.300 0.032 0.000 1.701 268 P CA 0.326 63.432 63.100 0.010 0.000 0.955 268 P CB -0.344 31.388 31.700 0.054 0.000 1.937 269 Y N -0.862 119.511 120.300 0.122 0.000 2.145 269 Y HA -0.142 4.409 4.550 0.002 0.000 0.286 269 Y C 0.993 176.925 175.900 0.053 0.000 1.145 269 Y CA 1.233 59.371 58.100 0.062 0.000 1.148 269 Y CB -0.997 37.443 38.460 -0.034 0.000 0.981 269 Y HN 0.108 nan 8.280 nan 0.000 0.507 270 Y N 1.568 122.010 120.300 0.236 0.000 2.365 270 Y HA 0.144 4.695 4.550 0.002 0.000 0.340 270 Y C 1.069 176.985 175.900 0.026 0.000 1.016 270 Y CA -0.781 57.334 58.100 0.024 0.000 1.196 270 Y CB 0.731 39.136 38.460 -0.092 0.000 1.167 270 Y HN -0.104 nan 8.280 nan 0.000 0.509 271 K N 2.325 122.786 120.400 0.102 0.000 2.444 271 K HA -0.036 4.285 4.320 0.002 0.000 0.193 271 K C 0.787 177.415 176.600 0.047 0.000 1.024 271 K CA 0.449 56.772 56.287 0.059 0.000 1.077 271 K CB 0.066 32.530 32.500 -0.060 0.000 0.833 271 K HN 0.794 nan 8.250 nan 0.000 0.517 272 D N 0.981 121.411 120.400 0.049 0.000 2.301 272 D HA -0.082 4.559 4.640 0.002 0.000 0.206 272 D C 0.142 176.454 176.300 0.019 0.000 0.979 272 D CA 0.303 54.312 54.000 0.015 0.000 0.874 272 D CB 0.299 41.093 40.800 -0.010 0.000 0.968 272 D HN 0.177 nan 8.370 nan 0.000 0.510 273 K N 0.373 120.794 120.400 0.035 0.000 2.203 273 K HA 0.440 4.761 4.320 0.002 0.000 0.251 273 K C -0.420 176.210 176.600 0.051 0.000 0.944 273 K CA -0.825 55.477 56.287 0.024 0.000 0.829 273 K CB 2.013 34.508 32.500 -0.008 0.000 1.125 273 K HN -0.155 nan 8.250 nan 0.000 0.430 274 Q N 2.186 122.010 119.800 0.040 0.000 2.243 274 Q HA 0.413 4.755 4.340 0.002 0.000 0.252 274 Q C -0.171 175.855 176.000 0.044 0.000 0.909 274 Q CA -0.693 55.139 55.803 0.047 0.000 0.922 274 Q CB 1.363 30.125 28.738 0.038 0.000 1.215 274 Q HN 0.648 nan 8.270 nan 0.000 0.427 275 I N -1.473 119.127 120.570 0.051 0.000 3.067 275 I HA 0.678 4.849 4.170 0.002 0.000 0.312 275 I C -2.448 173.694 176.117 0.042 0.000 1.073 275 I CA -3.126 58.206 61.300 0.053 0.000 1.016 275 I CB 1.088 39.132 38.000 0.072 0.000 1.227 275 I HN 0.325 nan 8.210 nan 0.000 0.456 276 P HA 0.127 nan 4.420 nan 0.000 0.266 276 P C -0.354 176.947 177.300 0.001 0.000 1.195 276 P CA 0.052 63.168 63.100 0.027 0.000 0.768 276 P CB 0.482 32.217 31.700 0.058 0.000 0.838 277 T N -0.887 113.644 114.554 -0.038 0.000 2.910 277 T HA 0.234 4.586 4.350 0.002 0.000 0.279 277 T C 1.112 175.722 174.700 -0.150 0.000 0.989 277 T CA -0.422 61.632 62.100 -0.076 0.000 0.968 277 T CB 0.768 69.592 68.868 -0.073 0.000 1.135 277 T HN 0.153 nan 8.240 nan 0.000 0.562 278 Q N -0.182 119.480 119.800 -0.230 0.000 2.170 278 Q HA 0.002 4.343 4.340 0.002 0.000 0.203 278 Q C 2.142 177.956 176.000 -0.310 0.000 0.976 278 Q CA 1.459 57.033 55.803 -0.382 0.000 0.858 278 Q CB -0.355 28.026 28.738 -0.596 0.000 0.907 278 Q HN 0.693 nan 8.270 nan 0.000 0.433 279 K N 1.058 121.309 120.400 -0.248 0.000 2.002 279 K HA -0.169 4.152 4.320 0.002 0.000 0.209 279 K C 1.312 177.768 176.600 -0.241 0.000 1.048 279 K CA 1.886 58.023 56.287 -0.251 0.000 0.930 279 K CB -0.423 31.978 32.500 -0.165 0.000 0.714 279 K HN 0.177 nan 8.250 nan 0.000 0.438 280 D N 0.590 120.893 120.400 -0.163 0.000 2.123 280 D HA -0.190 4.451 4.640 0.002 0.000 0.196 280 D C 1.788 178.005 176.300 -0.139 0.000 0.992 280 D CA 0.962 54.891 54.000 -0.119 0.000 0.833 280 D CB -0.157 40.606 40.800 -0.063 0.000 0.954 280 D HN 0.181 nan 8.370 nan 0.000 0.455 281 L N 1.000 122.116 121.223 -0.178 0.000 2.093 281 L HA -0.068 4.273 4.340 0.002 0.000 0.208 281 L C 2.230 178.958 176.870 -0.237 0.000 1.085 281 L CA 1.314 56.041 54.840 -0.187 0.000 0.755 281 L CB -0.781 41.138 42.059 -0.233 0.000 0.904 281 L HN -0.108 nan 8.230 nan 0.000 0.435 282 A N -0.009 122.505 122.820 -0.511 0.000 1.855 282 A HA -0.216 4.105 4.320 0.002 0.000 0.215 282 A C 1.873 179.147 177.584 -0.517 0.000 1.191 282 A CA 1.715 53.119 52.037 -1.054 0.000 0.613 282 A CB -0.610 17.482 19.000 -1.513 0.000 0.829 282 A HN 0.485 nan 8.150 nan 0.000 0.442 283 D N 0.313 120.511 120.400 -0.336 0.000 2.104 283 D HA -0.119 4.522 4.640 0.002 0.000 0.194 283 D C 2.253 178.494 176.300 -0.098 0.000 0.994 283 D CA 1.648 55.540 54.000 -0.180 0.000 0.830 283 D CB -0.584 40.138 40.800 -0.130 0.000 0.959 283 D HN 0.426 nan 8.370 nan 0.000 0.452 284 A N 0.972 123.745 122.820 -0.079 0.000 1.883 284 A HA -0.170 4.151 4.320 0.002 0.000 0.217 284 A C 2.430 180.023 177.584 0.016 0.000 1.186 284 A CA 1.145 53.178 52.037 -0.006 0.000 0.624 284 A CB -0.736 18.282 19.000 0.030 0.000 0.822 284 A HN 0.184 nan 8.150 nan 0.000 0.444 285 I N -0.596 119.969 120.570 -0.008 0.000 2.162 285 I HA -0.218 3.954 4.170 0.002 0.000 0.238 285 I C 2.388 178.516 176.117 0.018 0.000 1.076 285 I CA 1.291 62.604 61.300 0.021 0.000 1.353 285 I CB -0.445 37.589 38.000 0.057 0.000 1.063 285 I HN 0.295 nan 8.210 nan 0.000 0.408 286 I N 1.182 121.746 120.570 -0.010 0.000 2.113 286 I HA -0.385 3.786 4.170 0.002 0.000 0.242 286 I C 2.326 178.541 176.117 0.163 0.000 1.064 286 I CA 1.629 62.991 61.300 0.103 0.000 1.320 286 I CB -0.659 37.377 38.000 0.060 0.000 1.028 286 I HN 0.351 nan 8.210 nan 0.000 0.406 287 N N 0.385 119.137 118.700 0.087 0.000 2.069 287 N HA -0.150 4.591 4.740 0.002 0.000 0.191 287 N C 1.850 177.444 175.510 0.140 0.000 1.031 287 N CA 2.038 55.147 53.050 0.098 0.000 0.852 287 N CB -0.855 37.664 38.487 0.053 0.000 1.018 287 N HN 0.351 nan 8.380 nan 0.000 0.423 288 T N 2.215 116.848 114.554 0.132 0.000 2.684 288 T HA -0.086 4.265 4.350 0.002 0.000 0.267 288 T C 2.011 176.870 174.700 0.264 0.000 1.036 288 T CA 0.989 63.197 62.100 0.181 0.000 1.148 288 T CB -0.091 68.855 68.868 0.130 0.000 0.863 288 T HN 0.148 nan 8.240 nan 0.000 0.436 289 M N 0.774 120.493 119.600 0.198 0.000 2.065 289 M HA -0.022 4.459 4.480 0.002 0.000 0.259 289 M C 2.443 178.977 176.300 0.390 0.000 1.069 289 M CA 1.536 56.976 55.300 0.234 0.000 1.110 289 M CB -1.318 31.403 32.600 0.201 0.000 1.328 289 M HN 0.265 nan 8.290 nan 0.000 0.405 290 L N 0.001 121.438 121.223 0.357 0.000 2.129 290 L HA -0.248 4.093 4.340 0.002 0.000 0.212 290 L C 2.144 179.149 176.870 0.225 0.000 1.087 290 L CA 1.278 56.279 54.840 0.268 0.000 0.757 290 L CB -0.790 41.380 42.059 0.186 0.000 0.896 290 L HN 0.349 nan 8.230 nan 0.000 0.434 291 K N -0.677 119.869 120.400 0.242 0.000 2.589 291 K HA -0.157 4.164 4.320 0.002 0.000 0.195 291 K C 0.490 177.057 176.600 -0.055 0.000 1.040 291 K CA 0.924 57.263 56.287 0.085 0.000 0.950 291 K CB -0.061 32.461 32.500 0.037 0.000 0.781 291 K HN 0.347 nan 8.250 nan 0.000 0.486 292 Y N -0.340 120.008 120.300 0.081 0.000 2.641 292 Y HA 0.155 4.706 4.550 0.002 0.000 0.248 292 Y C 1.489 177.431 175.900 0.069 0.000 1.170 292 Y CA -0.743 57.401 58.100 0.073 0.000 1.201 292 Y CB 0.318 38.830 38.460 0.087 0.000 1.232 292 Y HN -0.125 nan 8.280 nan 0.000 0.537 293 K N 1.176 121.683 120.400 0.179 0.000 2.218 293 K HA -0.237 4.084 4.320 0.002 0.000 0.205 293 K C 0.654 177.298 176.600 0.073 0.000 1.046 293 K CA 2.411 58.764 56.287 0.111 0.000 0.933 293 K CB 0.129 32.667 32.500 0.064 0.000 0.728 293 K HN 0.551 nan 8.250 nan 0.000 0.454 294 D N -0.403 120.032 120.400 0.057 0.000 2.214 294 D HA -0.098 4.543 4.640 0.002 0.000 0.217 294 D C 1.462 177.788 176.300 0.044 0.000 0.973 294 D CA 0.532 54.551 54.000 0.033 0.000 0.880 294 D CB -0.229 40.574 40.800 0.005 0.000 1.031 294 D HN -0.006 nan 8.370 nan 0.000 0.468 295 K N 0.308 120.741 120.400 0.056 0.000 2.044 295 K HA -0.047 4.274 4.320 0.002 0.000 0.210 295 K C 0.889 177.537 176.600 0.080 0.000 1.049 295 K CA 1.478 57.805 56.287 0.067 0.000 0.927 295 K CB -0.242 32.316 32.500 0.097 0.000 0.713 295 K HN 0.371 nan 8.250 nan 0.000 0.443 296 V N -1.709 118.274 119.914 0.114 0.000 3.007 296 V HA 0.334 4.455 4.120 0.002 0.000 0.311 296 V C -0.553 175.598 176.094 0.096 0.000 1.120 296 V CA -1.324 61.032 62.300 0.094 0.000 0.980 296 V CB 2.213 34.094 31.823 0.097 0.000 1.033 296 V HN 0.159 nan 8.190 nan 0.000 0.429 297 E N 3.125 123.370 120.200 0.074 0.000 2.415 297 E HA 0.123 4.474 4.350 0.002 0.000 0.263 297 E C -0.290 176.372 176.600 0.104 0.000 0.995 297 E CA -0.546 55.895 56.400 0.068 0.000 0.915 297 E CB 0.655 30.387 29.700 0.053 0.000 0.951 297 E HN 0.657 nan 8.360 nan 0.000 0.449 298 M N 7.258 126.915 119.600 0.095 0.000 2.364 298 M HA 0.129 4.611 4.480 0.002 0.000 0.342 298 M C -1.999 174.430 176.300 0.216 0.000 1.601 298 M CA -1.726 53.673 55.300 0.165 0.000 1.156 298 M CB -0.100 32.495 32.600 -0.008 0.000 1.912 298 M HN 0.401 nan 8.290 nan 0.000 0.460 299 P HA 0.150 nan 4.420 nan 0.000 0.279 299 P C -0.438 177.121 177.300 0.432 0.000 1.276 299 P CA -0.578 62.690 63.100 0.279 0.000 0.801 299 P CB 0.776 32.596 31.700 0.201 0.000 1.127 300 N N 0.018 118.901 118.700 0.306 0.000 2.479 300 N HA 0.110 4.851 4.740 0.002 0.000 0.257 300 N C -0.275 175.370 175.510 0.226 0.000 1.232 300 N CA 0.059 53.309 53.050 0.333 0.000 0.920 300 N CB 0.004 38.599 38.487 0.180 0.000 1.105 300 N HN 0.319 nan 8.380 nan 0.000 0.444 301 L N 3.494 124.801 121.223 0.138 0.000 2.307 301 L HA 0.574 4.915 4.340 0.002 0.000 0.284 301 L C -0.815 175.991 176.870 -0.108 0.000 1.023 301 L CA -0.342 54.417 54.840 -0.136 0.000 0.810 301 L CB 0.788 42.474 42.059 -0.623 0.000 1.231 301 L HN 0.407 nan 8.230 nan 0.000 0.423 302 I N 5.851 126.345 120.570 -0.127 0.000 2.545 302 I HA 0.448 4.619 4.170 0.002 0.000 0.292 302 I C -0.952 175.073 176.117 -0.153 0.000 1.040 302 I CA -0.629 60.551 61.300 -0.200 0.000 1.068 302 I CB 2.006 39.935 38.000 -0.118 0.000 1.251 302 I HN 0.453 nan 8.210 nan 0.000 0.424 303 L N 4.995 126.080 121.223 -0.230 0.000 2.354 303 L HA 0.493 4.834 4.340 0.002 0.000 0.269 303 L C -0.427 176.363 176.870 -0.134 0.000 1.005 303 L CA -0.614 54.149 54.840 -0.129 0.000 0.819 303 L CB 2.318 44.308 42.059 -0.115 0.000 1.311 303 L HN 0.599 nan 8.230 nan 0.000 0.423 304 E N 2.202 122.376 120.200 -0.043 0.000 3.170 304 E HA 0.257 4.608 4.350 0.002 0.000 0.212 304 E C -2.485 174.097 176.600 -0.030 0.000 1.143 304 E CA -1.691 54.678 56.400 -0.052 0.000 1.139 304 E CB 0.617 30.304 29.700 -0.021 0.000 1.346 304 E HN 0.270 nan 8.360 nan 0.000 0.432 305 P HA 0.053 nan 4.420 nan 0.000 0.271 305 P C 0.407 177.742 177.300 0.059 0.000 1.216 305 P CA 0.146 63.230 63.100 -0.027 0.000 0.776 305 P CB 1.551 33.062 31.700 -0.316 0.000 0.881 306 G N 2.388 111.260 108.800 0.119 0.000 2.485 306 G HA2 -0.015 3.946 3.960 0.002 0.000 0.192 306 G HA3 -0.015 3.946 3.960 0.002 0.000 0.192 306 G C 1.309 176.322 174.900 0.189 0.000 1.368 306 G CA 0.021 45.175 45.100 0.090 0.000 0.685 306 G HN 0.383 nan 8.290 nan 0.000 0.608 307 R N 1.107 121.748 120.500 0.234 0.000 2.105 307 R HA -0.085 4.256 4.340 0.002 0.000 0.239 307 R C 2.275 178.689 176.300 0.188 0.000 1.135 307 R CA 1.926 58.176 56.100 0.250 0.000 0.967 307 R CB -0.283 30.251 30.300 0.389 0.000 0.861 307 R HN 0.426 nan 8.270 nan 0.000 0.442 308 S N -0.614 115.216 115.700 0.217 0.000 2.786 308 S HA 0.042 4.513 4.470 0.002 0.000 0.223 308 S C 1.422 176.173 174.600 0.252 0.000 0.956 308 S CA 0.153 58.497 58.200 0.241 0.000 0.961 308 S CB 0.148 63.559 63.200 0.351 0.000 0.784 308 S HN 0.347 nan 8.310 nan 0.000 0.519 309 L N -0.154 121.175 121.223 0.176 0.000 2.758 309 L HA 0.242 4.583 4.340 0.002 0.000 0.234 309 L C 1.775 178.660 176.870 0.025 0.000 1.049 309 L CA 0.411 55.317 54.840 0.110 0.000 0.908 309 L CB 0.672 42.769 42.059 0.064 0.000 1.362 309 L HN 0.395 nan 8.230 nan 0.000 0.499 310 V N -5.119 114.817 119.914 0.036 0.000 3.572 310 V HA 0.391 4.512 4.120 0.002 0.000 0.260 310 V C 2.118 178.217 176.094 0.008 0.000 1.324 310 V CA 0.642 62.930 62.300 -0.019 0.000 1.068 310 V CB 0.180 31.969 31.823 -0.056 0.000 0.837 310 V HN 0.117 nan 8.190 nan 0.000 0.450 311 A N 2.703 125.551 122.820 0.047 0.000 1.869 311 A HA -0.278 4.043 4.320 0.002 0.000 0.218 311 A C 2.412 179.996 177.584 -0.000 0.000 1.203 311 A CA 3.466 55.540 52.037 0.061 0.000 0.638 311 A CB -1.559 17.480 19.000 0.067 0.000 0.831 311 A HN 0.970 nan 8.150 nan 0.000 0.450 312 T N -2.960 111.582 114.554 -0.020 0.000 3.163 312 T HA 0.343 4.694 4.350 0.002 0.000 0.260 312 T C 1.350 176.000 174.700 -0.083 0.000 1.156 312 T CA 1.241 63.315 62.100 -0.043 0.000 1.072 312 T CB -0.168 68.714 68.868 0.023 0.000 0.937 312 T HN 0.638 nan 8.240 nan 0.000 0.528 313 A N 0.649 123.436 122.820 -0.056 0.000 2.238 313 A HA 0.626 4.947 4.320 0.002 0.000 0.210 313 A C 1.335 178.895 177.584 -0.040 0.000 1.179 313 A CA 0.103 52.144 52.037 0.007 0.000 0.827 313 A CB -0.294 18.717 19.000 0.018 0.000 0.856 313 A HN 0.633 nan 8.150 nan 0.000 0.488 314 G N -0.998 107.677 108.800 -0.209 0.000 2.379 314 G HA2 0.551 4.512 3.960 0.002 0.000 0.327 314 G HA3 0.551 4.512 3.960 0.002 0.000 0.327 314 G C -1.172 173.465 174.900 -0.439 0.000 1.145 314 G CA -0.352 44.670 45.100 -0.130 0.000 0.905 314 G HN 0.135 nan 8.290 nan 0.000 0.466 315 Y N 0.412 120.777 120.300 0.109 0.000 2.477 315 Y HA 0.540 5.092 4.550 0.002 0.000 0.347 315 Y C -0.376 175.525 175.900 0.002 0.000 0.981 315 Y CA -1.082 57.046 58.100 0.047 0.000 1.033 315 Y CB 2.659 41.123 38.460 0.006 0.000 1.245 315 Y HN 0.489 nan 8.280 nan 0.000 0.455 316 L N 4.464 125.692 121.223 0.008 0.000 2.305 316 L HA 0.608 4.949 4.340 0.002 0.000 0.284 316 L C -1.486 175.292 176.870 -0.155 0.000 1.013 316 L CA -0.611 54.087 54.840 -0.236 0.000 0.819 316 L CB 0.703 42.481 42.059 -0.468 0.000 1.227 316 L HN 0.562 nan 8.230 nan 0.000 0.417 317 L N 4.901 126.051 121.223 -0.121 0.000 2.309 317 L HA 0.832 5.173 4.340 0.002 0.000 0.282 317 L C 0.413 177.215 176.870 -0.114 0.000 1.036 317 L CA -0.593 54.198 54.840 -0.081 0.000 0.806 317 L CB 1.570 43.621 42.059 -0.014 0.000 1.220 317 L HN 0.790 nan 8.230 nan 0.000 0.429 318 G N 2.001 110.732 108.800 -0.115 0.000 2.732 318 G HA2 0.321 4.282 3.960 0.002 0.000 0.295 318 G HA3 0.321 4.282 3.960 0.002 0.000 0.295 318 G C -1.394 173.481 174.900 -0.041 0.000 1.456 318 G CA -0.551 44.496 45.100 -0.087 0.000 1.050 318 G HN 0.485 nan 8.290 nan 0.000 0.525 319 K N 1.565 121.969 120.400 0.007 0.000 2.270 319 K HA 0.400 4.722 4.320 0.002 0.000 0.276 319 K C 0.008 176.613 176.600 0.009 0.000 1.023 319 K CA -0.458 55.805 56.287 -0.040 0.000 0.955 319 K CB 1.589 34.018 32.500 -0.118 0.000 0.975 319 K HN 0.331 nan 8.250 nan 0.000 0.471 320 V N 5.420 125.301 119.914 -0.055 0.000 2.432 320 V HA 0.123 4.244 4.120 0.002 0.000 0.271 320 V C -0.236 175.806 176.094 -0.087 0.000 1.046 320 V CA 0.131 62.439 62.300 0.013 0.000 0.945 320 V CB 0.741 32.567 31.823 0.005 0.000 0.992 320 V HN 0.895 nan 8.190 nan 0.000 0.471 321 H N 5.051 124.091 119.070 -0.050 0.000 2.654 321 H HA 0.464 5.021 4.556 0.002 0.000 0.264 321 H C 0.119 175.175 175.328 -0.454 0.000 0.954 321 H CA 0.367 56.289 56.048 -0.208 0.000 1.199 321 H CB 0.258 29.920 29.762 -0.166 0.000 1.446 321 H HN 0.730 nan 8.280 nan 0.000 0.516 322 H N -0.705 118.452 119.070 0.145 0.000 3.046 322 H HA 0.380 4.937 4.556 0.002 0.000 0.361 322 H C -0.955 174.431 175.328 0.097 0.000 1.235 322 H CA -0.734 55.375 56.048 0.101 0.000 1.146 322 H CB 2.125 31.941 29.762 0.090 0.000 1.859 322 H HN -0.046 nan 8.280 nan 0.000 0.548 323 I N 2.263 122.968 120.570 0.226 0.000 2.439 323 I HA 0.196 4.368 4.170 0.002 0.000 0.283 323 I C -0.284 175.933 176.117 0.167 0.000 1.023 323 I CA -0.390 61.011 61.300 0.168 0.000 1.100 323 I CB 1.665 39.730 38.000 0.108 0.000 1.238 323 I HN 0.135 nan 8.210 nan 0.000 0.445 324 K N 6.611 127.128 120.400 0.195 0.000 2.307 324 K HA 0.412 4.733 4.320 0.002 0.000 0.263 324 K C -0.755 175.967 176.600 0.204 0.000 0.973 324 K CA -0.479 55.913 56.287 0.175 0.000 0.846 324 K CB 1.602 34.195 32.500 0.154 0.000 1.100 324 K HN 0.537 nan 8.250 nan 0.000 0.438 325 E N 2.622 122.905 120.200 0.139 0.000 2.175 325 E HA 0.162 4.513 4.350 0.002 0.000 0.278 325 E C -0.864 175.811 176.600 0.125 0.000 0.969 325 E CA -0.472 55.998 56.400 0.117 0.000 0.796 325 E CB 1.338 31.081 29.700 0.073 0.000 1.104 325 E HN 0.714 nan 8.360 nan 0.000 0.395 326 T N 0.442 115.079 114.554 0.139 0.000 2.930 326 T HA 0.435 4.787 4.350 0.002 0.000 0.290 326 T C -1.776 172.971 174.700 0.079 0.000 1.052 326 T CA -1.638 60.541 62.100 0.132 0.000 1.017 326 T CB 1.541 70.541 68.868 0.220 0.000 1.137 326 T HN 0.264 nan 8.240 nan 0.000 0.511 327 P HA 0.003 nan 4.420 nan 0.000 0.225 327 P C 1.008 178.329 177.300 0.034 0.000 1.148 327 P CA 0.466 63.592 63.100 0.043 0.000 0.779 327 P CB 0.229 31.953 31.700 0.040 0.000 0.780 328 V N -2.304 117.635 119.914 0.042 0.000 3.485 328 V HA 0.234 4.355 4.120 0.002 0.000 0.280 328 V C -0.002 176.078 176.094 -0.023 0.000 1.495 328 V CA 0.782 63.094 62.300 0.019 0.000 1.018 328 V CB 0.730 32.575 31.823 0.037 0.000 0.818 328 V HN 0.037 nan 8.190 nan 0.000 0.436 329 T N 0.675 115.210 114.554 -0.032 0.000 2.894 329 T HA 0.357 4.709 4.350 0.002 0.000 0.309 329 T C -1.240 173.351 174.700 -0.181 0.000 1.208 329 T CA -0.512 61.472 62.100 -0.194 0.000 1.016 329 T CB 2.418 71.035 68.868 -0.418 0.000 1.192 329 T HN 0.168 nan 8.240 nan 0.000 0.491 330 K N 1.686 121.931 120.400 -0.257 0.000 2.389 330 K HA 0.396 4.717 4.320 0.002 0.000 0.261 330 K C -1.392 175.103 176.600 -0.175 0.000 1.014 330 K CA -0.642 55.575 56.287 -0.117 0.000 0.920 330 K CB 0.670 33.131 32.500 -0.064 0.000 1.149 330 K HN 0.510 nan 8.250 nan 0.000 0.444 331 W N 3.536 124.858 121.300 0.036 0.000 2.351 331 W HA 0.321 4.982 4.660 0.002 0.000 0.311 331 W C -0.417 176.135 176.519 0.056 0.000 1.168 331 W CA -0.751 56.620 57.345 0.045 0.000 1.200 331 W CB 1.375 30.860 29.460 0.040 0.000 1.221 331 W HN 0.096 nan 8.180 nan 0.000 0.519 332 V N 6.226 126.334 119.914 0.323 0.000 2.357 332 V HA 0.313 4.435 4.120 0.002 0.000 0.284 332 V C 0.017 176.267 176.094 0.261 0.000 1.018 332 V CA -0.991 61.442 62.300 0.222 0.000 0.841 332 V CB 0.804 32.705 31.823 0.128 0.000 0.991 332 V HN 0.374 nan 8.190 nan 0.000 0.437 333 M N 7.050 126.792 119.600 0.238 0.000 2.157 333 M HA 0.603 5.084 4.480 0.002 0.000 0.354 333 M C -0.431 175.995 176.300 0.211 0.000 1.170 333 M CA -0.338 55.097 55.300 0.225 0.000 1.060 333 M CB 1.021 33.757 32.600 0.227 0.000 1.615 333 M HN 0.647 nan 8.290 nan 0.000 0.460 334 I N -0.253 120.433 120.570 0.193 0.000 2.785 334 I HA 0.521 4.692 4.170 0.002 0.000 0.302 334 I C 0.212 176.418 176.117 0.149 0.000 1.069 334 I CA -0.953 60.451 61.300 0.174 0.000 1.045 334 I CB 2.060 40.097 38.000 0.062 0.000 1.236 334 I HN 0.574 nan 8.210 nan 0.000 0.429 335 D N 2.564 123.059 120.400 0.157 0.000 2.390 335 D HA 0.112 4.753 4.640 0.002 0.000 0.235 335 D C 0.532 176.866 176.300 0.056 0.000 1.040 335 D CA 0.122 54.149 54.000 0.045 0.000 0.923 335 D CB -0.178 40.680 40.800 0.096 0.000 0.886 335 D HN 0.658 nan 8.370 nan 0.000 0.532 336 A N -0.314 122.547 122.820 0.068 0.000 2.312 336 A HA 0.747 5.068 4.320 0.002 0.000 0.326 336 A C 0.437 178.224 177.584 0.338 0.000 1.172 336 A CA -0.179 51.904 52.037 0.078 0.000 0.821 336 A CB 1.467 20.367 19.000 -0.167 0.000 1.166 336 A HN 0.281 nan 8.150 nan 0.000 0.493 337 G N 0.030 109.046 108.800 0.360 0.000 2.949 337 G HA2 0.465 4.426 3.960 0.002 0.000 0.285 337 G HA3 0.465 4.426 3.960 0.002 0.000 0.285 337 G C 0.691 175.709 174.900 0.196 0.000 1.395 337 G CA -0.057 45.219 45.100 0.292 0.000 0.901 337 G HN 1.050 nan 8.290 nan 0.000 0.519 338 M N 0.420 119.994 119.600 -0.044 0.000 2.374 338 M HA -0.050 4.431 4.480 0.002 0.000 0.264 338 M C 1.822 178.168 176.300 0.078 0.000 1.067 338 M CA 1.966 57.229 55.300 -0.060 0.000 1.103 338 M CB -0.559 31.985 32.600 -0.093 0.000 1.402 338 M HN 0.530 nan 8.290 nan 0.000 0.444 339 N N 0.952 119.725 118.700 0.123 0.000 2.244 339 N HA -0.201 4.540 4.740 0.002 0.000 0.183 339 N C 0.806 176.410 175.510 0.157 0.000 1.016 339 N CA 1.759 54.898 53.050 0.149 0.000 0.866 339 N CB -0.718 37.861 38.487 0.152 0.000 0.980 339 N HN 0.490 nan 8.380 nan 0.000 0.430 340 D N -0.103 120.401 120.400 0.173 0.000 2.123 340 D HA -0.008 4.633 4.640 0.002 0.000 0.200 340 D C 0.430 176.899 176.300 0.282 0.000 0.976 340 D CA 0.797 54.926 54.000 0.214 0.000 0.831 340 D CB 0.189 41.075 40.800 0.143 0.000 0.974 340 D HN 0.236 nan 8.370 nan 0.000 0.469 341 M N 0.968 120.714 119.600 0.242 0.000 2.098 341 M HA 0.141 4.622 4.480 0.002 0.000 0.265 341 M C -0.267 176.131 176.300 0.162 0.000 0.940 341 M CA -0.237 55.215 55.300 0.252 0.000 1.007 341 M CB 1.822 34.562 32.600 0.233 0.000 1.823 341 M HN -0.210 nan 8.290 nan 0.000 0.453 342 M N 1.359 121.046 119.600 0.145 0.000 2.492 342 M HA -0.006 4.475 4.480 0.002 0.000 0.262 342 M C 1.572 177.922 176.300 0.083 0.000 1.090 342 M CA 0.825 56.170 55.300 0.075 0.000 1.110 342 M CB -0.956 31.682 32.600 0.065 0.000 1.407 342 M HN 0.697 nan 8.290 nan 0.000 0.470 343 R N 1.011 121.627 120.500 0.193 0.000 2.115 343 R HA -0.197 4.144 4.340 0.002 0.000 0.239 343 R C -0.833 175.608 176.300 0.235 0.000 1.133 343 R CA 2.252 58.541 56.100 0.315 0.000 0.935 343 R CB -1.328 29.219 30.300 0.411 0.000 0.853 343 R HN 0.158 nan 8.270 nan 0.000 0.433 344 P HA -0.152 nan 4.420 nan 0.000 0.213 344 P C 0.843 178.147 177.300 0.008 0.000 1.170 344 P CA 2.226 65.375 63.100 0.083 0.000 0.902 344 P CB -0.138 31.563 31.700 0.002 0.000 0.789 345 A N -1.555 121.216 122.820 -0.081 0.000 1.972 345 A HA -0.171 4.150 4.320 0.002 0.000 0.219 345 A C 2.261 179.774 177.584 -0.117 0.000 1.169 345 A CA 1.679 53.657 52.037 -0.099 0.000 0.635 345 A CB -1.382 17.540 19.000 -0.129 0.000 0.810 345 A HN 0.130 nan 8.150 nan 0.000 0.446 346 M N -2.506 116.984 119.600 -0.184 0.000 2.287 346 M HA -0.008 4.473 4.480 0.002 0.000 0.266 346 M C 0.933 176.926 176.300 -0.513 0.000 1.079 346 M CA 1.355 56.396 55.300 -0.432 0.000 1.146 346 M CB 0.192 32.363 32.600 -0.715 0.000 1.374 346 M HN 0.591 nan 8.290 nan 0.000 0.435 347 Y N -1.197 119.111 120.300 0.013 0.000 2.527 347 Y HA 0.241 4.792 4.550 0.002 0.000 0.247 347 Y C 0.367 176.285 175.900 0.030 0.000 1.138 347 Y CA -0.428 57.683 58.100 0.018 0.000 1.228 347 Y CB 0.349 38.816 38.460 0.012 0.000 1.252 347 Y HN 0.178 nan 8.280 nan 0.000 0.531 348 E N -0.295 119.994 120.200 0.148 0.000 2.791 348 E HA -0.211 4.140 4.350 0.002 0.000 0.271 348 E C 0.329 177.021 176.600 0.154 0.000 1.044 348 E CA 0.246 56.721 56.400 0.124 0.000 0.814 348 E CB -1.246 28.519 29.700 0.108 0.000 1.400 348 E HN 0.408 nan 8.360 nan 0.000 0.423 349 A N 0.373 123.293 122.820 0.168 0.000 2.366 349 A HA 0.344 4.665 4.320 0.002 0.000 0.249 349 A C -0.283 177.341 177.584 0.068 0.000 1.084 349 A CA -0.056 52.035 52.037 0.090 0.000 0.794 349 A CB 0.240 19.234 19.000 -0.011 0.000 1.034 349 A HN 0.310 nan 8.150 nan 0.000 0.491 350 Y N 1.376 121.564 120.300 -0.186 0.000 2.299 350 Y HA 0.436 4.987 4.550 0.002 0.000 0.326 350 Y C 0.076 175.740 175.900 -0.393 0.000 1.164 350 Y CA 0.325 58.269 58.100 -0.260 0.000 1.234 350 Y CB 0.684 38.803 38.460 -0.569 0.000 1.219 350 Y HN 0.667 nan 8.280 nan 0.000 0.497 351 H N 5.027 123.591 119.070 -0.842 0.000 2.877 351 H HA 0.131 4.688 4.556 0.002 0.000 0.347 351 H C -1.045 173.870 175.328 -0.688 0.000 1.042 351 H CA -0.760 55.024 56.048 -0.440 0.000 1.276 351 H CB 1.261 30.941 29.762 -0.137 0.000 1.681 351 H HN 0.822 nan 8.280 nan 0.000 0.521 352 H N 4.193 123.094 119.070 -0.282 0.000 2.848 352 H HA 0.206 4.764 4.556 0.002 0.000 0.341 352 H C -0.510 174.645 175.328 -0.288 0.000 1.060 352 H CA 0.216 56.084 56.048 -0.301 0.000 1.444 352 H CB 0.631 30.202 29.762 -0.318 0.000 1.446 352 H HN 0.448 nan 8.280 nan 0.000 0.583 353 I N 7.088 127.281 120.570 -0.628 0.000 2.533 353 I HA 0.286 4.457 4.170 0.002 0.000 0.290 353 I C -0.269 175.513 176.117 -0.559 0.000 1.056 353 I CA -0.673 60.347 61.300 -0.466 0.000 1.057 353 I CB 1.974 39.836 38.000 -0.230 0.000 1.240 353 I HN 0.529 nan 8.210 nan 0.000 0.423 354 I N 1.711 122.026 120.570 -0.424 0.000 3.279 354 I HA 0.604 4.775 4.170 0.002 0.000 0.315 354 I C -1.308 174.693 176.117 -0.194 0.000 1.187 354 I CA -0.883 60.226 61.300 -0.318 0.000 0.953 354 I CB 2.275 40.060 38.000 -0.358 0.000 1.279 354 I HN 0.370 nan 8.210 nan 0.000 0.465 355 N N 1.725 120.348 118.700 -0.128 0.000 2.426 355 N HA 0.271 5.012 4.740 0.002 0.000 0.275 355 N C 0.314 175.790 175.510 -0.056 0.000 1.019 355 N CA -0.535 52.468 53.050 -0.078 0.000 0.941 355 N CB 1.518 39.980 38.487 -0.041 0.000 1.123 355 N HN 0.831 nan 8.380 nan 0.000 0.486 356 C N 2.017 121.293 119.300 -0.040 0.000 2.460 356 C HA 0.079 4.540 4.460 0.002 0.000 0.291 356 C C 1.003 176.041 174.990 0.080 0.000 1.493 356 C CA 0.447 59.489 59.018 0.041 0.000 1.748 356 C CB -1.233 26.540 27.740 0.054 0.000 1.656 356 C HN 0.386 nan 8.230 nan 0.000 0.576 357 K N 0.969 121.395 120.400 0.043 0.000 2.376 357 K HA 0.422 4.743 4.320 0.002 0.000 0.257 357 K C -1.117 175.513 176.600 0.050 0.000 0.939 357 K CA -0.177 56.141 56.287 0.052 0.000 0.809 357 K CB 1.865 34.381 32.500 0.026 0.000 1.121 357 K HN -0.079 nan 8.250 nan 0.000 0.425 358 V N 5.759 125.715 119.914 0.070 0.000 2.408 358 V HA 0.224 4.345 4.120 0.002 0.000 0.267 358 V C 0.446 176.566 176.094 0.043 0.000 1.047 358 V CA -0.428 61.909 62.300 0.061 0.000 0.937 358 V CB 0.687 32.559 31.823 0.081 0.000 0.999 358 V HN 0.463 nan 8.190 nan 0.000 0.472 359 K N 3.406 123.824 120.400 0.030 0.000 2.123 359 K HA 0.423 4.744 4.320 0.002 0.000 0.248 359 K C 0.059 176.672 176.600 0.022 0.000 0.969 359 K CA -0.752 55.548 56.287 0.022 0.000 0.882 359 K CB 1.039 33.547 32.500 0.014 0.000 1.080 359 K HN 0.416 nan 8.250 nan 0.000 0.441 360 N N 2.088 120.799 118.700 0.018 0.000 2.623 360 N HA -0.010 4.731 4.740 0.002 0.000 0.263 360 N C -0.549 174.969 175.510 0.013 0.000 1.218 360 N CA 0.302 53.362 53.050 0.017 0.000 0.949 360 N CB 0.116 38.612 38.487 0.015 0.000 1.270 360 N HN 0.584 nan 8.380 nan 0.000 0.507 361 E N 0.204 120.411 120.200 0.012 0.000 2.422 361 E HA 0.146 4.497 4.350 0.002 0.000 0.289 361 E C -1.268 175.337 176.600 0.008 0.000 0.985 361 E CA -0.678 55.727 56.400 0.009 0.000 0.812 361 E CB 1.178 30.883 29.700 0.008 0.000 1.226 361 E HN -0.213 nan 8.360 nan 0.000 0.419 362 K N 2.133 122.536 120.400 0.006 0.000 2.139 362 K HA 0.546 4.868 4.320 0.002 0.000 0.243 362 K C -0.722 175.878 176.600 -0.000 0.000 0.983 362 K CA -0.632 55.657 56.287 0.004 0.000 0.890 362 K CB 1.638 34.141 32.500 0.006 0.000 1.090 362 K HN 0.659 nan 8.250 nan 0.000 0.445 363 E N 0.439 120.637 120.200 -0.004 0.000 2.451 363 E HA 0.146 4.497 4.350 0.002 0.000 0.295 363 E C -1.632 174.957 176.600 -0.017 0.000 0.966 363 E CA -0.444 55.950 56.400 -0.009 0.000 0.808 363 E CB 1.583 31.278 29.700 -0.008 0.000 1.242 363 E HN 0.158 nan 8.360 nan 0.000 0.412 364 V N 4.544 124.443 119.914 -0.024 0.000 2.432 364 V HA 0.446 4.567 4.120 0.002 0.000 0.271 364 V C 0.401 176.455 176.094 -0.067 0.000 1.046 364 V CA -0.116 62.162 62.300 -0.037 0.000 0.945 364 V CB 0.570 32.373 31.823 -0.034 0.000 0.992 364 V HN 0.490 nan 8.190 nan 0.000 0.471 365 V N 2.315 122.180 119.914 -0.082 0.000 3.165 365 V HA 0.819 4.940 4.120 0.002 0.000 0.309 365 V C -0.463 175.522 176.094 -0.182 0.000 1.267 365 V CA -0.618 61.602 62.300 -0.132 0.000 1.067 365 V CB 2.407 34.186 31.823 -0.073 0.000 1.082 365 V HN 0.596 nan 8.190 nan 0.000 0.451 366 S N 1.077 116.597 115.700 -0.300 0.000 2.502 366 S HA 0.820 5.291 4.470 0.002 0.000 0.304 366 S C -0.807 173.785 174.600 -0.013 0.000 1.097 366 S CA -0.294 57.700 58.200 -0.343 0.000 1.045 366 S CB 1.153 63.714 63.200 -1.065 0.000 1.019 366 S HN 0.638 nan 8.310 nan 0.000 0.481 367 I N 2.928 123.582 120.570 0.139 0.000 2.339 367 I HA 0.667 4.838 4.170 0.002 0.000 0.290 367 I C 0.256 176.648 176.117 0.458 0.000 0.994 367 I CA -0.029 61.437 61.300 0.277 0.000 1.191 367 I CB 1.146 39.252 38.000 0.177 0.000 1.343 367 I HN 0.690 nan 8.210 nan 0.000 0.458 368 A N 4.037 127.147 122.820 0.484 0.000 2.479 368 A HA 0.944 5.265 4.320 0.002 0.000 0.296 368 A C 0.073 177.853 177.584 0.326 0.000 1.121 368 A CA -0.385 51.874 52.037 0.370 0.000 0.743 368 A CB 1.063 20.190 19.000 0.213 0.000 1.323 368 A HN 0.722 nan 8.150 nan 0.000 0.415 369 G N -0.838 108.080 108.800 0.198 0.000 2.531 369 G HA2 0.450 4.411 3.960 0.002 0.000 0.281 369 G HA3 0.450 4.411 3.960 0.002 0.000 0.281 369 G C 0.691 175.629 174.900 0.064 0.000 1.382 369 G CA 0.031 45.260 45.100 0.215 0.000 1.045 369 G HN 1.450 nan 8.290 nan 0.000 0.533 370 G N -1.055 107.766 108.800 0.035 0.000 3.337 370 G HA2 0.329 4.290 3.960 0.002 0.000 0.246 370 G HA3 0.329 4.290 3.960 0.002 0.000 0.246 370 G C 0.502 175.359 174.900 -0.072 0.000 1.131 370 G CA -0.349 44.735 45.100 -0.026 0.000 0.773 370 G HN 0.302 nan 8.290 nan 0.000 0.544 371 L N 0.404 121.578 121.223 -0.081 0.000 2.371 371 L HA 0.186 4.527 4.340 0.002 0.000 0.272 371 L C 0.502 177.285 176.870 -0.145 0.000 1.124 371 L CA -0.654 54.103 54.840 -0.138 0.000 0.816 371 L CB 1.603 43.583 42.059 -0.132 0.000 1.129 371 L HN -0.067 nan 8.230 nan 0.000 0.448 372 C N 2.952 122.143 119.300 -0.181 0.000 3.506 372 C HA 0.161 4.622 4.460 0.002 0.000 0.578 372 C C 0.551 175.483 174.990 -0.097 0.000 1.153 372 C CA 0.010 58.944 59.018 -0.141 0.000 1.248 372 C CB -1.861 25.795 27.740 -0.140 0.000 1.532 372 C HN 0.582 nan 8.230 nan 0.000 0.646 373 E N -0.421 119.738 120.200 -0.068 0.000 2.263 373 E HA 0.262 4.613 4.350 0.002 0.000 0.268 373 E C 0.861 177.435 176.600 -0.043 0.000 0.884 373 E CA -0.155 56.244 56.400 -0.001 0.000 0.766 373 E CB 1.341 31.110 29.700 0.113 0.000 1.196 373 E HN 0.331 nan 8.360 nan 0.000 0.416 374 S N 2.075 117.750 115.700 -0.040 0.000 2.383 374 S HA -0.229 4.242 4.470 0.002 0.000 0.229 374 S C 1.669 176.245 174.600 -0.040 0.000 1.030 374 S CA 1.524 59.691 58.200 -0.054 0.000 1.002 374 S CB -0.509 62.672 63.200 -0.032 0.000 0.829 374 S HN 0.508 nan 8.310 nan 0.000 0.467 375 S N 1.036 116.719 115.700 -0.028 0.000 2.555 375 S HA -0.000 4.471 4.470 0.002 0.000 0.230 375 S C 0.562 175.119 174.600 -0.073 0.000 0.978 375 S CA 0.600 58.780 58.200 -0.033 0.000 0.934 375 S CB -0.737 62.441 63.200 -0.037 0.000 0.766 375 S HN 0.505 nan 8.310 nan 0.000 0.533 376 D N 1.882 122.228 120.400 -0.091 0.000 2.600 376 D HA 0.277 4.919 4.640 0.002 0.000 0.226 376 D C -0.914 175.265 176.300 -0.202 0.000 1.119 376 D CA 0.020 53.917 54.000 -0.170 0.000 1.051 376 D CB -0.186 40.538 40.800 -0.126 0.000 1.106 376 D HN 0.125 nan 8.370 nan 0.000 0.491 377 V N 3.257 123.050 119.914 -0.203 0.000 2.638 377 V HA 0.242 4.363 4.120 0.002 0.000 0.306 377 V C 0.476 176.470 176.094 -0.167 0.000 1.052 377 V CA -0.739 61.522 62.300 -0.065 0.000 0.885 377 V CB 1.545 33.459 31.823 0.151 0.000 0.999 377 V HN 0.220 nan 8.190 nan 0.000 0.424 378 F N 2.219 122.217 119.950 0.081 0.000 2.270 378 F HA 0.490 5.018 4.527 0.002 0.000 0.295 378 F C 1.438 177.240 175.800 0.002 0.000 1.087 378 F CA 0.976 58.987 58.000 0.019 0.000 1.365 378 F CB 0.277 39.271 39.000 -0.010 0.000 1.056 378 F HN 0.639 nan 8.300 nan 0.000 0.506 379 G N -0.404 108.516 108.800 0.199 0.000 2.732 379 G HA2 0.607 4.568 3.960 0.002 0.000 0.296 379 G HA3 0.607 4.568 3.960 0.002 0.000 0.296 379 G C -1.449 173.492 174.900 0.067 0.000 1.448 379 G CA -1.024 44.133 45.100 0.095 0.000 0.911 379 G HN -0.092 nan 8.290 nan 0.000 0.528 380 R N 0.991 121.520 120.500 0.049 0.000 2.740 380 R HA 0.510 4.851 4.340 0.002 0.000 0.282 380 R C -0.771 175.519 176.300 -0.018 0.000 0.969 380 R CA -0.871 55.214 56.100 -0.025 0.000 0.918 380 R CB 1.701 32.002 30.300 0.001 0.000 1.175 380 R HN 0.524 nan 8.270 nan 0.000 0.464 381 D N 1.580 121.927 120.400 -0.088 0.000 2.701 381 D HA -0.173 4.468 4.640 0.002 0.000 0.235 381 D C -0.577 175.722 176.300 -0.002 0.000 1.155 381 D CA 1.150 55.118 54.000 -0.054 0.000 0.649 381 D CB -0.416 40.370 40.800 -0.023 0.000 1.050 381 D HN 0.302 nan 8.370 nan 0.000 0.425 382 R N 0.907 121.403 120.500 -0.006 0.000 2.349 382 R HA 0.346 4.688 4.340 0.002 0.000 0.299 382 R C 0.603 176.905 176.300 0.004 0.000 1.027 382 R CA -0.344 55.773 56.100 0.028 0.000 0.958 382 R CB 0.906 31.217 30.300 0.018 0.000 1.047 382 R HN 0.278 nan 8.270 nan 0.000 0.468 383 E N 3.823 124.037 120.200 0.023 0.000 2.167 383 E HA 0.361 4.712 4.350 0.002 0.000 0.284 383 E C -0.734 175.868 176.600 0.003 0.000 1.016 383 E CA -0.323 56.082 56.400 0.009 0.000 0.817 383 E CB 0.567 30.278 29.700 0.018 0.000 1.080 383 E HN 0.370 nan 8.360 nan 0.000 0.397 384 L N 2.420 123.635 121.223 -0.012 0.000 2.277 384 L HA 0.491 4.832 4.340 0.002 0.000 0.254 384 L C -0.580 176.283 176.870 -0.012 0.000 1.044 384 L CA -1.434 53.392 54.840 -0.023 0.000 0.842 384 L CB 1.595 43.628 42.059 -0.044 0.000 1.422 384 L HN 0.430 nan 8.230 nan 0.000 0.422 385 D N 1.262 121.655 120.400 -0.011 0.000 2.424 385 D HA 0.082 4.723 4.640 0.002 0.000 0.244 385 D C -0.150 176.148 176.300 -0.004 0.000 1.134 385 D CA -0.113 53.886 54.000 -0.000 0.000 0.881 385 D CB 0.489 41.294 40.800 0.008 0.000 1.191 385 D HN 0.143 nan 8.370 nan 0.000 0.445 386 K N 1.386 121.786 120.400 0.001 0.000 2.392 386 K HA -0.076 4.245 4.320 0.002 0.000 0.259 386 K C -0.780 175.819 176.600 -0.001 0.000 1.141 386 K CA 0.316 56.604 56.287 0.001 0.000 1.208 386 K CB -0.247 32.256 32.500 0.004 0.000 0.786 386 K HN 0.219 nan 8.250 nan 0.000 0.498 387 V N 3.607 123.521 119.914 -0.001 0.000 2.583 387 V HA 0.131 4.252 4.120 0.002 0.000 0.287 387 V C 0.652 176.748 176.094 0.003 0.000 1.051 387 V CA -0.128 62.171 62.300 -0.001 0.000 1.010 387 V CB 1.150 32.976 31.823 0.004 0.000 0.988 387 V HN 0.639 nan 8.190 nan 0.000 0.478 388 E N 2.255 122.452 120.200 -0.005 0.000 2.317 388 E HA 0.509 4.860 4.350 0.002 0.000 0.270 388 E C -1.200 175.387 176.600 -0.022 0.000 0.885 388 E CA -0.789 55.607 56.400 -0.007 0.000 0.760 388 E CB 2.384 32.078 29.700 -0.010 0.000 1.227 388 E HN 0.448 nan 8.360 nan 0.000 0.434 389 V N 3.154 123.053 119.914 -0.025 0.000 2.617 389 V HA 0.217 4.338 4.120 0.002 0.000 0.304 389 V C 1.341 177.383 176.094 -0.085 0.000 1.040 389 V CA 2.125 64.390 62.300 -0.059 0.000 1.149 389 V CB 0.479 32.265 31.823 -0.062 0.000 0.914 389 V HN 1.062 nan 8.190 nan 0.000 0.487 390 G N 3.872 112.594 108.800 -0.130 0.000 2.259 390 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 390 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 390 G C 0.024 174.861 174.900 -0.105 0.000 1.001 390 G CA -0.012 45.006 45.100 -0.137 0.000 0.627 390 G HN 0.649 nan 8.290 nan 0.000 0.501 391 D N 0.324 120.680 120.400 -0.074 0.000 2.378 391 D HA 0.436 5.077 4.640 0.002 0.000 0.238 391 D C 0.462 176.726 176.300 -0.060 0.000 1.180 391 D CA 0.323 54.291 54.000 -0.054 0.000 0.895 391 D CB 1.586 42.365 40.800 -0.036 0.000 1.192 391 D HN 0.243 nan 8.370 nan 0.000 0.438 392 V N 2.558 122.443 119.914 -0.048 0.000 2.357 392 V HA 0.264 4.386 4.120 0.002 0.000 0.284 392 V C 0.382 176.443 176.094 -0.053 0.000 1.018 392 V CA -0.686 61.585 62.300 -0.049 0.000 0.841 392 V CB 1.048 32.849 31.823 -0.036 0.000 0.991 392 V HN 0.277 nan 8.190 nan 0.000 0.437 393 L N 3.745 124.925 121.223 -0.072 0.000 2.421 393 L HA 0.855 5.196 4.340 0.002 0.000 0.263 393 L C 0.403 177.208 176.870 -0.108 0.000 1.122 393 L CA -0.397 54.384 54.840 -0.098 0.000 0.804 393 L CB 1.362 43.354 42.059 -0.111 0.000 1.150 393 L HN 0.705 nan 8.230 nan 0.000 0.457 394 A N 2.633 125.383 122.820 -0.116 0.000 2.374 394 A HA 0.651 4.973 4.320 0.002 0.000 0.305 394 A C -1.057 176.549 177.584 0.037 0.000 1.053 394 A CA -0.419 51.588 52.037 -0.050 0.000 0.726 394 A CB 1.415 20.355 19.000 -0.098 0.000 1.229 394 A HN 0.680 nan 8.150 nan 0.000 0.431 395 I N 2.610 123.211 120.570 0.052 0.000 2.354 395 I HA 0.638 4.809 4.170 0.002 0.000 0.292 395 I C -1.214 175.125 176.117 0.371 0.000 0.989 395 I CA -0.770 60.600 61.300 0.116 0.000 1.188 395 I CB 0.595 38.520 38.000 -0.126 0.000 1.342 395 I HN 0.548 nan 8.210 nan 0.000 0.457 396 F N 4.754 124.782 119.950 0.129 0.000 2.380 396 F HA 0.267 4.795 4.527 0.002 0.000 0.325 396 F C 0.897 176.825 175.800 0.214 0.000 1.136 396 F CA -0.678 57.425 58.000 0.172 0.000 1.171 396 F CB 0.192 39.376 39.000 0.308 0.000 1.230 396 F HN 0.555 nan 8.300 nan 0.000 0.554 397 D N 0.428 120.915 120.400 0.145 0.000 2.737 397 D HA -0.123 4.518 4.640 0.002 0.000 0.238 397 D C 0.451 176.993 176.300 0.404 0.000 1.157 397 D CA 0.772 54.899 54.000 0.212 0.000 0.694 397 D CB -1.362 39.629 40.800 0.319 0.000 1.021 397 D HN 0.381 nan 8.370 nan 0.000 0.420 398 V N -3.244 116.802 119.914 0.219 0.000 3.427 398 V HA 0.405 4.526 4.120 0.002 0.000 0.305 398 V C 2.011 178.260 176.094 0.258 0.000 1.412 398 V CA 0.901 63.389 62.300 0.313 0.000 1.086 398 V CB 0.926 32.909 31.823 0.268 0.000 0.964 398 V HN 0.234 nan 8.190 nan 0.000 0.439 399 G N 0.935 109.811 108.800 0.127 0.000 2.443 399 G HA2 0.238 4.199 3.960 0.002 0.000 0.219 399 G HA3 0.238 4.199 3.960 0.002 0.000 0.219 399 G C 0.670 175.578 174.900 0.013 0.000 1.131 399 G CA 0.772 45.895 45.100 0.039 0.000 0.775 399 G HN 1.012 nan 8.290 nan 0.000 0.547 400 A N -1.100 121.770 122.820 0.084 0.000 2.318 400 A HA 0.627 4.948 4.320 0.002 0.000 0.324 400 A C -0.180 177.463 177.584 0.098 0.000 1.170 400 A CA -0.809 51.202 52.037 -0.043 0.000 0.810 400 A CB 0.491 19.506 19.000 0.024 0.000 1.198 400 A HN 0.686 nan 8.150 nan 0.000 0.484 401 Y N 0.327 120.705 120.300 0.130 0.000 3.589 401 Y HA -0.303 4.248 4.550 0.002 0.000 0.218 401 Y C 1.375 177.378 175.900 0.171 0.000 1.234 401 Y CA 1.087 59.273 58.100 0.143 0.000 1.576 401 Y CB -1.576 36.988 38.460 0.173 0.000 1.487 401 Y HN 0.943 nan 8.280 nan 0.000 0.616 402 G N -0.274 108.641 108.800 0.192 0.000 2.613 402 G HA2 0.135 4.097 3.960 0.002 0.000 0.218 402 G HA3 0.135 4.097 3.960 0.002 0.000 0.218 402 G C 1.039 176.022 174.900 0.138 0.000 1.508 402 G CA 0.453 45.703 45.100 0.250 0.000 0.788 402 G HN 0.300 nan 8.290 nan 0.000 0.603 403 I N 2.140 122.593 120.570 -0.195 0.000 2.546 403 I HA -0.023 4.148 4.170 0.002 0.000 0.255 403 I C 2.769 178.843 176.117 -0.072 0.000 1.163 403 I CA 1.711 62.872 61.300 -0.232 0.000 1.457 403 I CB 0.053 37.733 38.000 -0.533 0.000 1.092 403 I HN 0.240 nan 8.210 nan 0.000 0.434 404 S N -0.305 115.363 115.700 -0.054 0.000 2.507 404 S HA -0.074 4.397 4.470 0.002 0.000 0.235 404 S C 1.552 176.191 174.600 0.066 0.000 0.988 404 S CA 0.945 59.139 58.200 -0.009 0.000 0.944 404 S CB -0.447 62.734 63.200 -0.033 0.000 0.762 404 S HN 0.508 nan 8.310 nan 0.000 0.526 405 M N 0.822 120.486 119.600 0.107 0.000 2.347 405 M HA 0.426 4.908 4.480 0.002 0.000 0.324 405 M C 0.542 176.908 176.300 0.109 0.000 1.028 405 M CA -0.241 55.135 55.300 0.126 0.000 0.988 405 M CB 0.711 33.420 32.600 0.182 0.000 1.528 405 M HN 0.338 nan 8.290 nan 0.000 0.550 406 A N 2.658 125.541 122.820 0.106 0.000 2.386 406 A HA 0.468 4.790 4.320 0.002 0.000 0.248 406 A C 0.148 177.788 177.584 0.093 0.000 1.082 406 A CA -0.081 52.029 52.037 0.121 0.000 0.789 406 A CB 0.301 19.388 19.000 0.145 0.000 1.025 406 A HN 0.657 nan 8.150 nan 0.000 0.490 407 N N 0.039 118.801 118.700 0.103 0.000 3.418 407 N HA 0.233 4.974 4.740 0.002 0.000 0.316 407 N C -1.115 174.462 175.510 0.113 0.000 1.601 407 N CA -0.894 52.212 53.050 0.093 0.000 0.805 407 N CB 0.767 39.302 38.487 0.080 0.000 1.873 407 N HN 0.427 nan 8.380 nan 0.000 0.615 408 N N -0.523 118.246 118.700 0.115 0.000 2.275 408 N HA 0.061 4.802 4.740 0.002 0.000 0.236 408 N C -0.786 174.817 175.510 0.155 0.000 1.154 408 N CA -0.164 52.955 53.050 0.116 0.000 0.866 408 N CB -0.231 38.310 38.487 0.089 0.000 1.093 408 N HN 0.427 nan 8.380 nan 0.000 0.515 409 Y N 2.567 122.879 120.300 0.019 0.000 2.805 409 Y HA -0.126 4.425 4.550 0.002 0.000 0.337 409 Y C 1.096 176.998 175.900 0.004 0.000 1.252 409 Y CA 0.533 58.636 58.100 0.005 0.000 1.515 409 Y CB -0.184 38.274 38.460 -0.004 0.000 1.305 409 Y HN 0.338 nan 8.280 nan 0.000 0.600 410 N N 2.566 121.038 118.700 -0.380 0.000 2.747 410 N HA -0.243 4.498 4.740 0.002 0.000 0.249 410 N C -0.090 175.338 175.510 -0.137 0.000 1.107 410 N CA 0.273 53.099 53.050 -0.373 0.000 0.707 410 N CB -1.063 37.160 38.487 -0.441 0.000 1.054 410 N HN 1.018 nan 8.380 nan 0.000 0.555 411 A N 0.001 122.794 122.820 -0.045 0.000 2.415 411 A HA -0.274 4.047 4.320 0.002 0.000 0.292 411 A C 0.229 177.832 177.584 0.033 0.000 1.452 411 A CA 1.533 53.570 52.037 0.000 0.000 0.750 411 A CB -0.944 18.036 19.000 -0.033 0.000 1.099 411 A HN 0.487 nan 8.150 nan 0.000 0.391 412 R N -0.405 120.127 120.500 0.053 0.000 2.534 412 R HA 0.520 4.861 4.340 0.002 0.000 0.301 412 R C 0.794 177.150 176.300 0.093 0.000 0.961 412 R CA 0.055 56.202 56.100 0.079 0.000 0.871 412 R CB 1.812 32.143 30.300 0.052 0.000 1.170 412 R HN 0.732 nan 8.270 nan 0.000 0.446 413 G N 1.998 110.856 108.800 0.098 0.000 2.569 413 G HA2 0.172 4.133 3.960 0.002 0.000 0.249 413 G HA3 0.172 4.133 3.960 0.002 0.000 0.249 413 G C -0.285 174.661 174.900 0.077 0.000 1.216 413 G CA -0.521 44.625 45.100 0.078 0.000 0.845 413 G HN 0.418 nan 8.290 nan 0.000 0.568 414 R N 1.582 122.127 120.500 0.076 0.000 2.543 414 R HA 0.246 4.587 4.340 0.002 0.000 0.277 414 R C -1.760 174.598 176.300 0.096 0.000 1.074 414 R CA -0.836 55.321 56.100 0.096 0.000 1.076 414 R CB 0.667 31.018 30.300 0.084 0.000 0.993 414 R HN 0.389 nan 8.270 nan 0.000 0.459 415 P HA -0.004 nan 4.420 nan 0.000 0.271 415 P C -0.701 176.680 177.300 0.135 0.000 1.233 415 P CA -0.056 63.127 63.100 0.138 0.000 0.789 415 P CB 0.706 32.509 31.700 0.172 0.000 0.951 416 R N 0.775 121.335 120.500 0.101 0.000 2.615 416 R HA 0.491 4.832 4.340 0.002 0.000 0.270 416 R C 0.188 176.538 176.300 0.083 0.000 1.081 416 R CA -0.248 55.892 56.100 0.066 0.000 1.154 416 R CB 0.375 30.706 30.300 0.051 0.000 1.063 416 R HN 0.545 nan 8.270 nan 0.000 0.519 417 M N 2.776 122.380 119.600 0.008 0.000 2.326 417 M HA 0.281 4.763 4.480 0.002 0.000 0.292 417 M C -1.056 175.164 176.300 -0.133 0.000 1.081 417 M CA -0.971 54.324 55.300 -0.009 0.000 0.919 417 M CB 2.192 34.774 32.600 -0.031 0.000 1.634 417 M HN 0.376 nan 8.290 nan 0.000 0.451 418 V N 1.479 121.281 119.914 -0.187 0.000 2.864 418 V HA 0.797 4.918 4.120 0.002 0.000 0.314 418 V C -1.410 174.586 176.094 -0.164 0.000 1.073 418 V CA -0.943 61.169 62.300 -0.313 0.000 0.956 418 V CB 2.227 33.641 31.823 -0.681 0.000 1.023 418 V HN 0.808 nan 8.190 nan 0.000 0.435 419 L N 3.992 125.146 121.223 -0.114 0.000 2.305 419 L HA 0.765 5.106 4.340 0.002 0.000 0.284 419 L C 0.399 177.258 176.870 -0.019 0.000 1.013 419 L CA 0.163 54.984 54.840 -0.031 0.000 0.819 419 L CB 1.787 43.852 42.059 0.009 0.000 1.227 419 L HN 1.063 nan 8.230 nan 0.000 0.417 420 T N 1.459 115.996 114.554 -0.028 0.000 2.733 420 T HA 0.748 5.099 4.350 0.002 0.000 0.294 420 T C 0.070 174.850 174.700 0.133 0.000 0.956 420 T CA -0.220 61.860 62.100 -0.034 0.000 0.987 420 T CB 0.825 69.700 68.868 0.012 0.000 0.920 420 T HN 0.742 nan 8.240 nan 0.000 0.470 421 S N 2.518 118.349 115.700 0.218 0.000 2.697 421 S HA 0.539 5.010 4.470 0.002 0.000 0.289 421 S C 0.731 175.499 174.600 0.280 0.000 1.149 421 S CA -1.162 57.169 58.200 0.218 0.000 0.850 421 S CB 1.619 64.919 63.200 0.167 0.000 1.151 421 S HN 0.398 nan 8.310 nan 0.000 0.491 422 K N 0.601 121.109 120.400 0.181 0.000 2.283 422 K HA 0.066 4.387 4.320 0.002 0.000 0.202 422 K C 1.329 178.043 176.600 0.190 0.000 1.048 422 K CA 0.967 57.344 56.287 0.149 0.000 0.948 422 K CB -0.485 32.063 32.500 0.080 0.000 0.742 422 K HN 0.492 nan 8.250 nan 0.000 0.458 423 K N -0.013 120.527 120.400 0.234 0.000 2.288 423 K HA -0.007 4.314 4.320 0.002 0.000 0.201 423 K C 0.779 177.630 176.600 0.418 0.000 1.048 423 K CA 0.711 57.176 56.287 0.298 0.000 0.956 423 K CB 0.252 32.901 32.500 0.249 0.000 0.746 423 K HN 0.347 nan 8.250 nan 0.000 0.461 424 G N -1.044 107.997 108.800 0.401 0.000 2.325 424 G HA2 0.006 3.968 3.960 0.002 0.000 0.285 424 G HA3 0.006 3.968 3.960 0.002 0.000 0.285 424 G C -1.483 173.247 174.900 -0.283 0.000 1.303 424 G CA -0.593 44.552 45.100 0.075 0.000 0.970 424 G HN 0.247 nan 8.290 nan 0.000 0.490 425 V N -1.998 117.470 119.914 -0.744 0.000 2.394 425 V HA 0.883 5.004 4.120 0.002 0.000 0.282 425 V C -0.542 175.050 176.094 -0.836 0.000 1.031 425 V CA -0.970 60.921 62.300 -0.682 0.000 0.881 425 V CB 0.660 32.117 31.823 -0.609 0.000 0.982 425 V HN 0.848 nan 8.190 nan 0.000 0.451 426 F N 3.859 123.695 119.950 -0.191 0.000 2.551 426 F HA 0.623 5.152 4.527 0.002 0.000 0.316 426 F C -0.310 175.349 175.800 -0.235 0.000 1.089 426 F CA -1.133 56.781 58.000 -0.144 0.000 0.915 426 F CB 1.985 40.929 39.000 -0.093 0.000 1.186 426 F HN 0.454 nan 8.300 nan 0.000 0.456 427 L N 5.037 126.234 121.223 -0.043 0.000 2.407 427 L HA 0.318 4.659 4.340 0.002 0.000 0.282 427 L C 0.676 177.525 176.870 -0.036 0.000 1.110 427 L CA 0.237 55.000 54.840 -0.127 0.000 0.863 427 L CB -0.109 41.924 42.059 -0.043 0.000 1.207 427 L HN 0.690 nan 8.230 nan 0.000 0.454 428 I N 1.314 121.844 120.570 -0.066 0.000 3.860 428 I HA 0.333 4.504 4.170 0.002 0.000 0.319 428 I C 0.616 176.701 176.117 -0.054 0.000 1.279 428 I CA -0.050 61.219 61.300 -0.052 0.000 1.220 428 I CB -0.097 37.862 38.000 -0.067 0.000 1.027 428 I HN 0.582 nan 8.210 nan 0.000 0.428 429 R N 1.865 122.334 120.500 -0.051 0.000 2.508 429 R HA 0.302 4.643 4.340 0.002 0.000 0.283 429 R C -1.255 175.037 176.300 -0.014 0.000 1.120 429 R CA -0.489 55.591 56.100 -0.034 0.000 0.958 429 R CB 1.891 32.166 30.300 -0.041 0.000 1.215 429 R HN 0.085 nan 8.270 nan 0.000 0.427 430 E N 3.163 123.362 120.200 -0.001 0.000 2.313 430 E HA 0.179 4.530 4.350 0.002 0.000 0.272 430 E C -0.578 176.032 176.600 0.017 0.000 1.038 430 E CA -0.524 55.883 56.400 0.012 0.000 0.863 430 E CB 0.806 30.514 29.700 0.013 0.000 1.060 430 E HN 0.540 nan 8.360 nan 0.000 0.402 431 R N 2.079 122.592 120.500 0.022 0.000 2.615 431 R HA 0.330 4.671 4.340 0.002 0.000 0.270 431 R C -0.365 175.940 176.300 0.007 0.000 1.081 431 R CA -0.416 55.697 56.100 0.022 0.000 1.154 431 R CB 0.509 30.821 30.300 0.021 0.000 1.063 431 R HN 0.404 nan 8.270 nan 0.000 0.519 432 E N 1.018 121.224 120.200 0.010 0.000 2.249 432 E HA 0.116 4.467 4.350 0.002 0.000 0.280 432 E C -0.213 176.370 176.600 -0.028 0.000 1.016 432 E CA -0.567 55.836 56.400 0.005 0.000 0.830 432 E CB 1.658 31.375 29.700 0.029 0.000 1.081 432 E HN 0.752 nan 8.360 nan 0.000 0.395 433 T N -0.566 113.964 114.554 -0.040 0.000 2.849 433 T HA 0.117 4.468 4.350 0.002 0.000 0.276 433 T C 0.858 175.547 174.700 -0.019 0.000 0.971 433 T CA -0.440 61.591 62.100 -0.114 0.000 0.949 433 T CB 0.303 69.118 68.868 -0.088 0.000 1.093 433 T HN 0.316 nan 8.240 nan 0.000 0.545 434 Y N 0.182 120.487 120.300 0.008 0.000 2.274 434 Y HA 0.098 4.649 4.550 0.002 0.000 0.290 434 Y C 2.951 178.853 175.900 0.004 0.000 1.145 434 Y CA 0.656 58.759 58.100 0.004 0.000 1.203 434 Y CB -1.515 36.946 38.460 0.001 0.000 0.984 434 Y HN 0.809 nan 8.280 nan 0.000 0.533 435 A N -0.027 122.878 122.820 0.141 0.000 1.930 435 A HA -0.160 4.162 4.320 0.002 0.000 0.217 435 A C 2.020 179.641 177.584 0.062 0.000 1.175 435 A CA 1.780 53.867 52.037 0.084 0.000 0.627 435 A CB -0.559 18.472 19.000 0.052 0.000 0.815 435 A HN 0.340 nan 8.150 nan 0.000 0.443 436 D N 0.282 120.716 120.400 0.056 0.000 2.097 436 D HA -0.123 4.518 4.640 0.002 0.000 0.195 436 D C 1.949 178.281 176.300 0.053 0.000 0.989 436 D CA 1.072 55.098 54.000 0.044 0.000 0.827 436 D CB -0.385 40.436 40.800 0.034 0.000 0.966 436 D HN 0.445 nan 8.370 nan 0.000 0.456 437 L N 0.921 122.190 121.223 0.076 0.000 2.137 437 L HA -0.181 4.160 4.340 0.002 0.000 0.213 437 L C 2.284 179.183 176.870 0.049 0.000 1.085 437 L CA 1.080 55.963 54.840 0.072 0.000 0.760 437 L CB -0.448 41.670 42.059 0.099 0.000 0.893 437 L HN 0.183 nan 8.230 nan 0.000 0.434 438 I N -4.990 115.608 120.570 0.046 0.000 4.025 438 I HA 0.295 4.466 4.170 0.002 0.000 0.336 438 I C 2.021 178.152 176.117 0.023 0.000 1.390 438 I CA 0.133 61.450 61.300 0.029 0.000 1.099 438 I CB -0.021 37.993 38.000 0.023 0.000 1.049 438 I HN -0.062 nan 8.210 nan 0.000 0.394 439 A N 1.716 124.552 122.820 0.026 0.000 2.178 439 A HA -0.040 4.281 4.320 0.002 0.000 0.218 439 A C 2.013 179.605 177.584 0.014 0.000 1.157 439 A CA 1.219 53.268 52.037 0.020 0.000 0.689 439 A CB -0.211 18.802 19.000 0.021 0.000 0.787 439 A HN 0.332 nan 8.150 nan 0.000 0.465 440 K N 0.149 120.557 120.400 0.014 0.000 2.374 440 K HA 0.135 4.456 4.320 0.002 0.000 0.202 440 K C -0.860 175.744 176.600 0.007 0.000 1.040 440 K CA -0.060 56.233 56.287 0.010 0.000 1.085 440 K CB 0.239 32.745 32.500 0.010 0.000 0.873 440 K HN 0.361 nan 8.250 nan 0.000 0.539 441 D N 0.912 121.316 120.400 0.008 0.000 2.304 441 D HA 0.322 4.963 4.640 0.002 0.000 0.247 441 D C -0.024 176.275 176.300 -0.001 0.000 1.089 441 D CA -0.022 53.980 54.000 0.003 0.000 0.910 441 D CB 1.390 42.191 40.800 0.002 0.000 1.199 441 D HN -0.059 nan 8.370 nan 0.000 0.426 442 I N 1.037 121.605 120.570 -0.005 0.000 2.534 442 I HA 0.173 4.344 4.170 0.002 0.000 0.288 442 I C -0.673 175.433 176.117 -0.018 0.000 1.077 442 I CA -1.059 60.236 61.300 -0.008 0.000 1.051 442 I CB 2.228 40.226 38.000 -0.003 0.000 1.234 442 I HN -0.068 nan 8.210 nan 0.000 0.425 443 V N 7.253 127.151 119.914 -0.027 0.000 2.406 443 V HA 0.277 4.398 4.120 0.002 0.000 0.272 443 V C -1.966 174.094 176.094 -0.057 0.000 1.043 443 V CA -1.457 60.813 62.300 -0.050 0.000 0.915 443 V CB 0.642 32.432 31.823 -0.054 0.000 0.988 443 V HN 0.572 nan 8.190 nan 0.000 0.466 444 P HA 0.168 nan 4.420 nan 0.000 0.269 444 P C -2.033 175.219 177.300 -0.080 0.000 1.217 444 P CA -1.102 61.964 63.100 -0.057 0.000 0.783 444 P CB 0.041 31.705 31.700 -0.060 0.000 0.898 445 P HA -0.226 nan 4.420 nan 0.000 0.214 445 P C 1.267 178.585 177.300 0.030 0.000 1.163 445 P CA 1.612 64.731 63.100 0.033 0.000 0.889 445 P CB -0.529 31.215 31.700 0.074 0.000 0.790 446 H N -1.124 117.945 119.070 -0.002 0.000 2.567 446 H HA 0.072 4.629 4.556 0.002 0.000 0.276 446 H C 1.182 176.508 175.328 -0.002 0.000 1.016 446 H CA 0.713 56.760 56.048 -0.002 0.000 1.186 446 H CB -0.930 28.830 29.762 -0.002 0.000 1.351 446 H HN 0.230 nan 8.280 nan 0.000 0.605 447 L N 0.542 121.543 121.223 -0.370 0.000 2.766 447 L HA 0.265 4.606 4.340 0.002 0.000 0.242 447 L C 0.803 177.594 176.870 -0.132 0.000 1.136 447 L CA -0.156 54.516 54.840 -0.281 0.000 0.933 447 L CB 0.519 42.361 42.059 -0.361 0.000 1.241 447 L HN 0.061 nan 8.230 nan 0.000 0.522 448 L N 0.000 121.169 121.223 -0.090 0.000 2.949 448 L HA 0.000 4.341 4.340 0.002 0.000 0.249 448 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 448 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 448 L HN 0.000 nan 8.230 nan 0.000 0.502