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 1zjj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVAIIFDMDG VLYRGNRAIP GVRELIEFLK ERGIPFAFLT NNSTKTPEMY DATA SEQUENCE REKLLKMGID VSSSIIITSG LATRLYMSKH LDPGKIFVIG GEGLVKEMQA DATA SEQUENCE LGWGIVTLDE ARQGSWKEVK HVVVGLDPDL TYEKLKYATL AIRNGATFIG DATA SEQUENCE TNPDATLPGE EGIYPGAGSI IAALKVATNV EPIIIGKPNE PMYEVVREMF DATA SEQUENCE PGEELWMVGD RLDTDIAFAK KFGMKAIMVL TGVSSLEDIK KSEYKPDLVL DATA SEQUENCE PSVYELIDYL KTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 V N 1.873 121.644 119.914 -0.239 0.000 2.686 2 V HA 0.827 4.947 4.120 -0.001 0.000 0.295 2 V C 0.695 176.532 176.094 -0.428 0.000 1.055 2 V CA -0.293 61.754 62.300 -0.423 0.000 1.050 2 V CB 1.509 32.870 31.823 -0.771 0.000 0.984 2 V HN 0.816 nan 8.190 nan 0.000 0.482 3 A N 6.087 128.631 122.820 -0.460 0.000 2.356 3 A HA 0.852 5.171 4.320 -0.001 0.000 0.310 3 A C -0.829 176.496 177.584 -0.432 0.000 1.075 3 A CA -0.587 51.144 52.037 -0.510 0.000 0.746 3 A CB 0.914 19.449 19.000 -0.775 0.000 1.221 3 A HN 0.731 nan 8.150 nan 0.000 0.443 4 I N 3.475 123.872 120.570 -0.289 0.000 2.378 4 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 4 I C -0.761 175.288 176.117 -0.113 0.000 0.992 4 I CA -0.632 60.554 61.300 -0.190 0.000 1.154 4 I CB 1.513 39.408 38.000 -0.175 0.000 1.315 4 I HN 0.390 nan 8.210 nan 0.000 0.448 5 I N 6.313 126.812 120.570 -0.118 0.000 2.354 5 I HA 0.381 4.550 4.170 -0.001 0.000 0.292 5 I C -0.522 175.575 176.117 -0.034 0.000 0.989 5 I CA -0.468 60.882 61.300 0.083 0.000 1.188 5 I CB 0.758 38.864 38.000 0.176 0.000 1.342 5 I HN 0.314 nan 8.210 nan 0.000 0.457 6 F N 3.362 123.488 119.950 0.294 0.000 2.458 6 F HA 0.324 4.850 4.527 -0.001 0.000 0.336 6 F C 0.639 176.469 175.800 0.050 0.000 1.114 6 F CA -0.901 57.189 58.000 0.150 0.000 0.987 6 F CB 1.325 40.363 39.000 0.063 0.000 1.130 6 F HN 0.444 nan 8.300 nan 0.000 0.458 7 D N 2.095 122.582 120.400 0.146 0.000 2.358 7 D HA 0.258 4.898 4.640 -0.001 0.000 0.244 7 D C 0.525 176.761 176.300 -0.107 0.000 1.163 7 D CA 0.020 54.025 54.000 0.008 0.000 0.945 7 D CB 0.982 41.765 40.800 -0.028 0.000 1.152 7 D HN 0.527 nan 8.370 nan 0.000 0.451 8 M N -0.034 119.438 119.600 -0.213 0.000 2.697 8 M HA 0.124 4.604 4.480 -0.001 0.000 0.221 8 M C 0.325 176.217 176.300 -0.681 0.000 1.309 8 M CA -0.113 54.939 55.300 -0.414 0.000 1.296 8 M CB -0.270 32.158 32.600 -0.286 0.000 1.101 8 M HN 0.349 nan 8.290 nan 0.000 0.516 9 D N 0.523 120.583 120.400 -0.566 0.000 2.487 9 D HA 0.209 4.849 4.640 -0.001 0.000 0.243 9 D C 0.874 176.971 176.300 -0.338 0.000 1.154 9 D CA 1.866 55.537 54.000 -0.549 0.000 0.876 9 D CB 0.554 41.272 40.800 -0.137 0.000 1.161 9 D HN 0.647 nan 8.370 nan 0.000 0.478 10 G N 1.742 110.354 108.800 -0.314 0.000 2.176 10 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.253 10 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.253 10 G C 0.814 175.619 174.900 -0.159 0.000 0.979 10 G CA 0.354 45.354 45.100 -0.166 0.000 0.641 10 G HN 0.512 nan 8.290 nan 0.000 0.530 11 V N -0.309 119.460 119.914 -0.243 0.000 3.054 11 V HA 0.342 4.462 4.120 -0.001 0.000 0.227 11 V C 2.283 178.260 176.094 -0.196 0.000 1.252 11 V CA 1.180 63.385 62.300 -0.159 0.000 1.279 11 V CB -0.104 31.656 31.823 -0.104 0.000 1.118 11 V HN 0.203 nan 8.190 nan 0.000 0.504 12 L N -0.022 120.985 121.223 -0.359 0.000 2.477 12 L HA 0.253 4.593 4.340 -0.001 0.000 0.220 12 L C 0.437 177.259 176.870 -0.080 0.000 1.106 12 L CA 0.540 55.208 54.840 -0.287 0.000 0.851 12 L CB 0.115 41.926 42.059 -0.414 0.000 0.994 12 L HN 0.628 nan 8.230 nan 0.000 0.462 13 Y N -1.768 118.480 120.300 -0.086 0.000 2.774 13 Y HA 0.485 5.034 4.550 -0.001 0.000 0.346 13 Y C -1.205 174.672 175.900 -0.038 0.000 1.222 13 Y CA -2.303 55.765 58.100 -0.054 0.000 1.088 13 Y CB 0.660 39.094 38.460 -0.043 0.000 1.354 13 Y HN -0.049 nan 8.280 nan 0.000 0.455 14 R N 1.789 122.420 120.500 0.219 0.000 2.472 14 R HA 0.647 4.987 4.340 -0.001 0.000 0.294 14 R C 0.347 176.753 176.300 0.176 0.000 1.243 14 R CA -0.431 55.742 56.100 0.121 0.000 1.023 14 R CB 1.136 31.458 30.300 0.036 0.000 1.157 14 R HN 1.745 nan 8.270 nan 0.000 0.530 15 G N 3.505 112.452 108.800 0.244 0.000 2.565 15 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.295 15 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.295 15 G C 0.125 175.076 174.900 0.085 0.000 1.165 15 G CA 0.425 45.609 45.100 0.141 0.000 0.977 15 G HN 0.589 nan 8.290 nan 0.000 0.546 16 N N 2.602 121.315 118.700 0.023 0.000 2.279 16 N HA 0.480 5.219 4.740 -0.001 0.000 0.226 16 N C 0.844 176.350 175.510 -0.008 0.000 1.126 16 N CA 1.137 54.173 53.050 -0.024 0.000 0.846 16 N CB 0.367 38.836 38.487 -0.030 0.000 1.050 16 N HN 0.991 nan 8.380 nan 0.000 0.502 17 R N 0.210 120.729 120.500 0.031 0.000 2.494 17 R HA 0.835 5.175 4.340 -0.001 0.000 0.305 17 R C -0.215 176.117 176.300 0.055 0.000 0.959 17 R CA -0.613 55.505 56.100 0.029 0.000 0.864 17 R CB 0.441 nan 30.300 nan 0.000 1.159 17 R HN 0.178 nan 8.270 nan 0.000 0.446 18 A N 1.945 124.781 122.820 0.027 0.000 2.371 18 A HA 0.683 5.003 4.320 -0.001 0.000 0.257 18 A C -0.019 177.582 177.584 0.027 0.000 1.089 18 A CA -0.410 51.649 52.037 0.036 0.000 0.794 18 A CB 0.221 19.225 19.000 0.005 0.000 1.029 18 A HN 0.788 nan 8.150 nan 0.000 0.488 19 I N 2.973 123.561 120.570 0.031 0.000 2.336 19 I HA 0.243 4.413 4.170 -0.001 0.000 0.292 19 I C -2.036 174.065 176.117 -0.027 0.000 0.991 19 I CA -1.959 59.342 61.300 0.002 0.000 1.227 19 I CB 1.713 39.714 38.000 0.001 0.000 1.366 19 I HN 0.458 nan 8.210 nan 0.000 0.466 20 P HA 0.078 nan 4.420 nan 0.000 0.266 20 P C 0.771 177.964 177.300 -0.178 0.000 1.195 20 P CA 0.508 63.533 63.100 -0.124 0.000 0.768 20 P CB 0.590 32.200 31.700 -0.151 0.000 0.838 21 G N 1.005 109.668 108.800 -0.228 0.000 2.184 21 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.264 21 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.264 21 G C 1.011 175.955 174.900 0.075 0.000 0.975 21 G CA 0.307 45.283 45.100 -0.206 0.000 0.642 21 G HN 0.404 nan 8.290 nan 0.000 0.536 22 V N 1.016 120.940 119.914 0.016 0.000 2.343 22 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 22 V C 2.799 178.895 176.094 0.004 0.000 1.051 22 V CA 2.818 65.118 62.300 0.001 0.000 1.036 22 V CB -0.499 31.300 31.823 -0.040 0.000 0.654 22 V HN 0.580 nan 8.190 nan 0.000 0.451 23 R N 0.067 120.577 120.500 0.017 0.000 2.091 23 R HA -0.234 4.106 4.340 -0.001 0.000 0.238 23 R C 2.281 178.615 176.300 0.057 0.000 1.136 23 R CA 2.060 58.179 56.100 0.031 0.000 0.959 23 R CB -0.136 30.182 30.300 0.029 0.000 0.856 23 R HN 0.548 nan 8.270 nan 0.000 0.437 24 E N 0.570 120.823 120.200 0.089 0.000 2.051 24 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 24 E C 1.784 178.479 176.600 0.159 0.000 0.991 24 E CA 1.280 57.765 56.400 0.142 0.000 0.799 24 E CB -0.263 29.569 29.700 0.221 0.000 0.748 24 E HN 0.195 nan 8.360 nan 0.000 0.449 25 L N 0.659 121.966 121.223 0.141 0.000 1.989 25 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 25 L C 1.875 178.790 176.870 0.075 0.000 1.071 25 L CA 1.719 56.628 54.840 0.116 0.000 0.749 25 L CB -0.525 41.567 42.059 0.055 0.000 0.890 25 L HN 0.151 nan 8.230 nan 0.000 0.431 26 I N -0.245 120.289 120.570 -0.060 0.000 2.264 26 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 26 I C 2.508 178.611 176.117 -0.023 0.000 1.111 26 I CA 1.138 62.328 61.300 -0.183 0.000 1.382 26 I CB -1.449 36.459 38.000 -0.153 0.000 1.060 26 I HN 0.387 nan 8.210 nan 0.000 0.418 27 E N 0.082 120.321 120.200 0.065 0.000 2.204 27 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 27 E C 2.029 178.706 176.600 0.128 0.000 0.989 27 E CA 0.735 57.192 56.400 0.096 0.000 0.824 27 E CB -0.356 29.405 29.700 0.102 0.000 0.756 27 E HN 0.455 nan 8.360 nan 0.000 0.477 28 F N 0.877 120.834 119.950 0.013 0.000 2.163 28 F HA -0.064 4.462 4.527 -0.001 0.000 0.297 28 F C 1.995 177.810 175.800 0.025 0.000 1.094 28 F CA 0.905 58.917 58.000 0.019 0.000 1.290 28 F CB -0.231 38.778 39.000 0.015 0.000 1.017 28 F HN -0.074 nan 8.300 nan 0.000 0.483 29 L N 0.227 121.425 121.223 -0.041 0.000 2.079 29 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 29 L C 2.374 179.214 176.870 -0.050 0.000 1.081 29 L CA 1.613 56.398 54.840 -0.091 0.000 0.752 29 L CB -0.790 41.273 42.059 0.007 0.000 0.896 29 L HN 0.102 nan 8.230 nan 0.000 0.433 30 K N -0.079 120.343 120.400 0.037 0.000 2.097 30 K HA -0.215 4.105 4.320 -0.001 0.000 0.205 30 K C 2.060 178.637 176.600 -0.039 0.000 1.050 30 K CA 1.318 57.642 56.287 0.061 0.000 0.938 30 K CB -0.120 32.442 32.500 0.104 0.000 0.718 30 K HN 0.313 nan 8.250 nan 0.000 0.442 31 E N 0.855 120.995 120.200 -0.100 0.000 2.110 31 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 31 E C 1.594 178.079 176.600 -0.192 0.000 0.988 31 E CA 0.889 57.215 56.400 -0.123 0.000 0.804 31 E CB 0.284 29.918 29.700 -0.110 0.000 0.745 31 E HN 0.054 nan 8.360 nan 0.000 0.458 32 R N -0.694 119.600 120.500 -0.343 0.000 2.310 32 R HA 0.072 4.412 4.340 -0.001 0.000 0.202 32 R C 1.299 177.490 176.300 -0.182 0.000 0.933 32 R CA 0.747 56.655 56.100 -0.320 0.000 1.054 32 R CB 0.065 30.043 30.300 -0.537 0.000 0.985 32 R HN 0.399 nan 8.270 nan 0.000 0.489 33 G N 1.453 110.178 108.800 -0.125 0.000 2.168 33 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.263 33 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.263 33 G C 0.283 175.149 174.900 -0.057 0.000 0.977 33 G CA 0.145 45.204 45.100 -0.068 0.000 0.659 33 G HN 0.345 nan 8.290 nan 0.000 0.533 34 I N 2.235 122.764 120.570 -0.068 0.000 2.494 34 I HA 0.180 4.349 4.170 -0.001 0.000 0.289 34 I C -1.647 174.507 176.117 0.062 0.000 1.106 34 I CA -1.645 59.624 61.300 -0.053 0.000 1.369 34 I CB 0.688 38.639 38.000 -0.082 0.000 1.410 34 I HN -0.075 nan 8.210 nan 0.000 0.523 35 P HA 0.235 nan 4.420 nan 0.000 0.271 35 P C -0.941 176.307 177.300 -0.088 0.000 1.218 35 P CA 0.013 63.068 63.100 -0.074 0.000 0.780 35 P CB 0.522 32.166 31.700 -0.094 0.000 0.901 36 F N -0.404 119.500 119.950 -0.078 0.000 2.686 36 F HA 0.891 5.417 4.527 -0.001 0.000 0.311 36 F C -1.591 174.293 175.800 0.141 0.000 1.128 36 F CA -1.484 56.515 58.000 -0.002 0.000 0.946 36 F CB 0.916 40.072 39.000 0.260 0.000 1.336 36 F HN 0.444 nan 8.300 nan 0.000 0.457 37 A N 1.159 124.232 122.820 0.420 0.000 2.594 37 A HA 0.794 5.114 4.320 -0.001 0.000 0.295 37 A C -2.293 175.652 177.584 0.603 0.000 1.071 37 A CA -0.622 51.604 52.037 0.316 0.000 0.685 37 A CB 1.225 20.476 19.000 0.417 0.000 1.285 37 A HN 0.605 nan 8.150 nan 0.000 0.405 38 F N 0.305 120.436 119.950 0.301 0.000 2.421 38 F HA 0.713 5.240 4.527 -0.001 0.000 0.337 38 F C -0.142 175.725 175.800 0.112 0.000 1.105 38 F CA -1.411 56.724 58.000 0.226 0.000 1.049 38 F CB 1.726 40.816 39.000 0.150 0.000 1.139 38 F HN 0.351 nan 8.300 nan 0.000 0.479 39 L N 2.621 123.998 121.223 0.257 0.000 2.427 39 L HA 0.467 4.807 4.340 -0.001 0.000 0.264 39 L C -0.474 176.382 176.870 -0.023 0.000 0.989 39 L CA 0.070 54.967 54.840 0.095 0.000 0.865 39 L CB 1.477 43.600 42.059 0.108 0.000 1.209 39 L HN 0.638 nan 8.230 nan 0.000 0.430 40 T N 1.903 116.400 114.554 -0.094 0.000 2.823 40 T HA 0.339 4.689 4.350 -0.001 0.000 0.279 40 T C 0.812 175.448 174.700 -0.106 0.000 0.998 40 T CA -0.462 61.553 62.100 -0.142 0.000 0.994 40 T CB 1.052 69.749 68.868 -0.286 0.000 0.960 40 T HN 0.603 nan 8.240 nan 0.000 0.448 41 N N 3.312 121.958 118.700 -0.091 0.000 2.494 41 N HA 0.031 4.770 4.740 -0.001 0.000 0.182 41 N C 0.442 175.941 175.510 -0.018 0.000 1.076 41 N CA 0.170 53.177 53.050 -0.072 0.000 0.908 41 N CB -0.169 38.270 38.487 -0.080 0.000 0.967 41 N HN 0.540 nan 8.380 nan 0.000 0.449 42 N N 0.474 119.183 118.700 0.016 0.000 2.497 42 N HA -0.017 4.723 4.740 -0.001 0.000 0.268 42 N C 0.447 176.027 175.510 0.116 0.000 1.171 42 N CA 0.318 53.422 53.050 0.090 0.000 0.948 42 N CB 0.686 39.286 38.487 0.188 0.000 1.069 42 N HN 0.103 nan 8.380 nan 0.000 0.460 43 S N 0.236 115.991 115.700 0.092 0.000 2.578 43 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 43 S C 1.427 176.073 174.600 0.077 0.000 0.994 43 S CA 0.151 58.399 58.200 0.081 0.000 0.956 43 S CB -0.237 62.988 63.200 0.041 0.000 0.870 43 S HN 0.626 nan 8.310 nan 0.000 0.494 44 T N -0.332 114.272 114.554 0.083 0.000 3.023 44 T HA 0.229 4.579 4.350 -0.001 0.000 0.266 44 T C 0.535 175.245 174.700 0.016 0.000 1.093 44 T CA 0.395 62.520 62.100 0.042 0.000 1.129 44 T CB -0.255 68.634 68.868 0.035 0.000 0.899 44 T HN 0.327 nan 8.240 nan 0.000 0.491 45 K N 1.748 122.173 120.400 0.042 0.000 2.328 45 K HA 0.482 4.802 4.320 -0.001 0.000 0.246 45 K C -0.175 176.467 176.600 0.071 0.000 0.955 45 K CA -0.766 55.488 56.287 -0.056 0.000 0.817 45 K CB 1.996 34.252 32.500 -0.407 0.000 1.208 45 K HN 0.289 nan 8.250 nan 0.000 0.432 46 T N -1.455 113.114 114.554 0.026 0.000 2.849 46 T HA 0.167 4.517 4.350 -0.001 0.000 0.284 46 T C -1.966 172.846 174.700 0.186 0.000 1.004 46 T CA -1.653 60.500 62.100 0.088 0.000 1.021 46 T CB 0.901 69.790 68.868 0.034 0.000 1.013 46 T HN 0.187 nan 8.240 nan 0.000 0.527 47 P HA -0.121 nan 4.420 nan 0.000 0.216 47 P C 1.296 178.694 177.300 0.163 0.000 1.154 47 P CA 1.186 64.405 63.100 0.198 0.000 0.865 47 P CB 0.035 31.797 31.700 0.102 0.000 0.789 48 E N -1.109 119.143 120.200 0.087 0.000 2.058 48 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 48 E C 2.078 178.704 176.600 0.043 0.000 0.997 48 E CA 1.417 57.850 56.400 0.054 0.000 0.801 48 E CB -0.833 28.880 29.700 0.023 0.000 0.746 48 E HN 0.222 nan 8.360 nan 0.000 0.450 49 M N -0.892 118.711 119.600 0.005 0.000 2.149 49 M HA -0.186 4.294 4.480 -0.001 0.000 0.261 49 M C 1.758 177.999 176.300 -0.098 0.000 1.064 49 M CA 1.470 56.721 55.300 -0.081 0.000 1.102 49 M CB -0.272 32.227 32.600 -0.168 0.000 1.369 49 M HN 0.199 nan 8.290 nan 0.000 0.408 50 Y N -0.419 119.909 120.300 0.046 0.000 2.242 50 Y HA -0.208 4.342 4.550 -0.001 0.000 0.291 50 Y C 2.638 178.589 175.900 0.085 0.000 1.137 50 Y CA 1.358 59.503 58.100 0.075 0.000 1.181 50 Y CB -0.226 38.307 38.460 0.122 0.000 0.989 50 Y HN 0.199 nan 8.280 nan 0.000 0.527 51 R N 0.637 121.268 120.500 0.219 0.000 2.096 51 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 51 R C 1.784 178.143 176.300 0.098 0.000 1.127 51 R CA 1.756 57.952 56.100 0.160 0.000 0.968 51 R CB -0.056 30.307 30.300 0.106 0.000 0.861 51 R HN 0.226 nan 8.270 nan 0.000 0.440 52 E N 1.008 121.237 120.200 0.049 0.000 2.072 52 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 52 E C 1.817 178.408 176.600 -0.016 0.000 0.985 52 E CA 1.252 57.656 56.400 0.007 0.000 0.801 52 E CB -0.222 29.465 29.700 -0.021 0.000 0.750 52 E HN 0.218 nan 8.360 nan 0.000 0.452 53 K N 1.475 121.853 120.400 -0.035 0.000 2.063 53 K HA -0.094 4.225 4.320 -0.001 0.000 0.208 53 K C 2.191 178.733 176.600 -0.097 0.000 1.048 53 K CA 1.026 57.253 56.287 -0.099 0.000 0.928 53 K CB -0.569 31.850 32.500 -0.134 0.000 0.713 53 K HN 0.079 nan 8.250 nan 0.000 0.442 54 L N 0.274 121.511 121.223 0.023 0.000 2.046 54 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 54 L C 2.443 179.336 176.870 0.038 0.000 1.077 54 L CA 1.201 56.080 54.840 0.064 0.000 0.747 54 L CB -0.444 41.748 42.059 0.221 0.000 0.896 54 L HN 0.209 nan 8.230 nan 0.000 0.432 55 L N -0.300 120.948 121.223 0.041 0.000 2.043 55 L HA -0.275 4.064 4.340 -0.001 0.000 0.212 55 L C 2.553 179.420 176.870 -0.004 0.000 1.075 55 L CA 1.450 56.306 54.840 0.027 0.000 0.752 55 L CB -0.356 41.716 42.059 0.022 0.000 0.891 55 L HN 0.179 nan 8.230 nan 0.000 0.432 56 K N -0.798 119.582 120.400 -0.033 0.000 2.280 56 K HA -0.096 4.224 4.320 -0.001 0.000 0.202 56 K C 1.450 178.014 176.600 -0.061 0.000 1.047 56 K CA 1.028 57.284 56.287 -0.053 0.000 0.942 56 K CB 0.048 32.501 32.500 -0.079 0.000 0.739 56 K HN 0.162 nan 8.250 nan 0.000 0.457 57 M N -0.732 118.826 119.600 -0.070 0.000 2.453 57 M HA 0.272 4.752 4.480 -0.001 0.000 0.239 57 M C 0.680 176.976 176.300 -0.007 0.000 1.151 57 M CA 0.321 55.588 55.300 -0.055 0.000 0.989 57 M CB -0.102 32.442 32.600 -0.094 0.000 1.548 57 M HN 0.292 nan 8.290 nan 0.000 0.479 58 G N 1.773 110.572 108.800 -0.001 0.000 2.136 58 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.242 58 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.242 58 G C -0.046 174.873 174.900 0.032 0.000 0.989 58 G CA -0.170 44.938 45.100 0.012 0.000 0.682 58 G HN 0.483 nan 8.290 nan 0.000 0.522 59 I N 0.659 121.260 120.570 0.052 0.000 2.436 59 I HA 0.446 4.616 4.170 -0.001 0.000 0.289 59 I C -0.889 175.295 176.117 0.112 0.000 1.010 59 I CA -0.865 60.490 61.300 0.091 0.000 1.098 59 I CB 2.031 40.107 38.000 0.127 0.000 1.266 59 I HN -0.001 nan 8.210 nan 0.000 0.434 60 D N 6.927 127.394 120.400 0.112 0.000 2.440 60 D HA 0.550 5.189 4.640 -0.001 0.000 0.239 60 D C -1.071 175.306 176.300 0.129 0.000 1.084 60 D CA -0.128 53.934 54.000 0.104 0.000 0.843 60 D CB 1.594 42.437 40.800 0.072 0.000 1.097 60 D HN 0.334 nan 8.370 nan 0.000 0.531 61 V N 0.665 120.657 119.914 0.131 0.000 3.114 61 V HA 0.624 4.743 4.120 -0.001 0.000 0.308 61 V C -0.112 176.008 176.094 0.043 0.000 1.168 61 V CA -1.006 61.353 62.300 0.098 0.000 1.015 61 V CB 1.530 33.407 31.823 0.089 0.000 1.050 61 V HN 0.378 nan 8.190 nan 0.000 0.433 62 S N 1.383 117.074 115.700 -0.014 0.000 2.564 62 S HA 0.244 4.714 4.470 -0.001 0.000 0.278 62 S C 1.513 176.097 174.600 -0.027 0.000 1.333 62 S CA 0.213 58.398 58.200 -0.025 0.000 1.048 62 S CB 1.067 64.233 63.200 -0.057 0.000 0.900 62 S HN 1.975 nan 8.310 nan 0.000 0.505 63 S N 3.134 118.837 115.700 0.004 0.000 2.500 63 S HA -0.112 4.357 4.470 -0.001 0.000 0.239 63 S C 1.847 176.439 174.600 -0.013 0.000 0.989 63 S CA 1.067 59.281 58.200 0.024 0.000 0.951 63 S CB -0.741 62.482 63.200 0.038 0.000 0.759 63 S HN 0.915 nan 8.310 nan 0.000 0.523 64 S N 2.252 117.922 115.700 -0.050 0.000 2.447 64 S HA -0.016 4.454 4.470 -0.001 0.000 0.233 64 S C 1.473 176.007 174.600 -0.110 0.000 1.006 64 S CA 0.607 58.761 58.200 -0.078 0.000 0.957 64 S CB -0.872 62.273 63.200 -0.091 0.000 0.773 64 S HN 0.807 nan 8.310 nan 0.000 0.507 65 I N -1.495 118.993 120.570 -0.136 0.000 3.941 65 I HA 0.522 4.691 4.170 -0.001 0.000 0.335 65 I C -0.174 175.883 176.117 -0.099 0.000 1.402 65 I CA -0.716 60.484 61.300 -0.166 0.000 1.112 65 I CB -0.205 37.602 38.000 -0.322 0.000 1.043 65 I HN 0.106 nan 8.210 nan 0.000 0.395 66 I N 2.899 123.451 120.570 -0.031 0.000 2.307 66 I HA 0.361 4.531 4.170 -0.001 0.000 0.289 66 I C -0.531 175.616 176.117 0.050 0.000 1.021 66 I CA -0.307 61.033 61.300 0.067 0.000 1.224 66 I CB 0.898 38.975 38.000 0.129 0.000 1.376 66 I HN 0.043 nan 8.210 nan 0.000 0.470 67 I N 6.303 126.908 120.570 0.057 0.000 2.330 67 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 67 I C 0.589 176.705 176.117 -0.001 0.000 1.001 67 I CA -0.336 60.980 61.300 0.026 0.000 1.193 67 I CB 1.554 39.574 38.000 0.034 0.000 1.345 67 I HN 0.542 nan 8.210 nan 0.000 0.461 68 T N 0.569 115.125 114.554 0.003 0.000 2.943 68 T HA 0.220 4.570 4.350 -0.001 0.000 0.284 68 T C 1.180 175.876 174.700 -0.006 0.000 1.015 68 T CA -0.371 61.728 62.100 -0.002 0.000 1.042 68 T CB 1.748 70.660 68.868 0.074 0.000 1.055 68 T HN 0.621 nan 8.240 nan 0.000 0.500 69 S N 0.833 116.525 115.700 -0.013 0.000 2.399 69 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 69 S C 2.264 176.859 174.600 -0.008 0.000 1.022 69 S CA 0.967 59.153 58.200 -0.025 0.000 0.983 69 S CB -1.374 61.807 63.200 -0.031 0.000 0.803 69 S HN 1.047 nan 8.310 nan 0.000 0.480 70 G N 1.840 110.647 108.800 0.011 0.000 2.418 70 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.217 70 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.217 70 G C 1.378 176.274 174.900 -0.007 0.000 1.158 70 G CA 0.953 46.057 45.100 0.007 0.000 0.771 70 G HN 0.515 nan 8.290 nan 0.000 0.545 71 L N 1.118 122.340 121.223 -0.001 0.000 2.109 71 L HA 0.307 4.646 4.340 -0.001 0.000 0.207 71 L C 2.963 179.824 176.870 -0.016 0.000 1.086 71 L CA 2.005 56.837 54.840 -0.015 0.000 0.760 71 L CB -0.562 41.493 42.059 -0.007 0.000 0.910 71 L HN 0.193 nan 8.230 nan 0.000 0.437 72 A N -1.200 121.616 122.820 -0.006 0.000 1.933 72 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 72 A C 2.245 179.855 177.584 0.042 0.000 1.175 72 A CA 2.235 54.279 52.037 0.010 0.000 0.628 72 A CB -1.201 17.796 19.000 -0.005 0.000 0.814 72 A HN 0.524 nan 8.150 nan 0.000 0.444 73 T N -0.712 113.854 114.554 0.020 0.000 2.737 73 T HA -0.144 4.206 4.350 -0.001 0.000 0.265 73 T C 2.067 176.786 174.700 0.031 0.000 1.038 73 T CA 1.544 63.670 62.100 0.043 0.000 1.144 73 T CB -0.234 68.639 68.868 0.008 0.000 0.866 73 T HN 0.646 nan 8.240 nan 0.000 0.434 74 R N 0.838 121.311 120.500 -0.046 0.000 2.083 74 R HA -0.029 4.311 4.340 -0.001 0.000 0.237 74 R C 2.347 178.576 176.300 -0.119 0.000 1.137 74 R CA 1.337 57.355 56.100 -0.137 0.000 0.951 74 R CB -0.536 29.677 30.300 -0.145 0.000 0.851 74 R HN 0.349 nan 8.270 nan 0.000 0.434 75 L N -0.274 120.919 121.223 -0.051 0.000 2.083 75 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 75 L C 2.490 179.354 176.870 -0.010 0.000 1.083 75 L CA 1.421 56.235 54.840 -0.043 0.000 0.752 75 L CB -0.684 41.362 42.059 -0.022 0.000 0.899 75 L HN 0.294 nan 8.230 nan 0.000 0.433 76 Y N 0.684 120.970 120.300 -0.024 0.000 2.145 76 Y HA -0.262 4.287 4.550 -0.000 0.000 0.286 76 Y C 2.607 178.543 175.900 0.060 0.000 1.145 76 Y CA 1.623 59.764 58.100 0.069 0.000 1.148 76 Y CB -0.200 38.308 38.460 0.079 0.000 0.981 76 Y HN 0.008 nan 8.280 nan 0.000 0.507 77 M N -0.956 118.621 119.600 -0.039 0.000 2.080 77 M HA -0.252 4.227 4.480 -0.001 0.000 0.260 77 M C 2.594 178.870 176.300 -0.039 0.000 1.068 77 M CA 2.033 57.272 55.300 -0.102 0.000 1.109 77 M CB -0.636 31.818 32.600 -0.244 0.000 1.342 77 M HN 0.287 nan 8.290 nan 0.000 0.405 78 S N 0.172 115.797 115.700 -0.125 0.000 2.370 78 S HA -0.187 4.283 4.470 -0.001 0.000 0.226 78 S C 1.945 176.514 174.600 -0.051 0.000 1.033 78 S CA 1.629 59.828 58.200 -0.003 0.000 1.011 78 S CB -0.135 63.013 63.200 -0.086 0.000 0.852 78 S HN 0.398 nan 8.310 nan 0.000 0.457 79 K N -1.056 119.205 120.400 -0.232 0.000 2.186 79 K HA -0.008 4.311 4.320 -0.001 0.000 0.202 79 K C 1.226 177.469 176.600 -0.596 0.000 1.052 79 K CA 1.073 57.096 56.287 -0.439 0.000 0.965 79 K CB -0.029 32.096 32.500 -0.625 0.000 0.746 79 K HN 0.466 nan 8.250 nan 0.000 0.457 80 H N -0.889 118.011 119.070 -0.282 0.000 2.893 80 H HA 0.270 4.826 4.556 -0.001 0.000 0.270 80 H C -0.049 175.177 175.328 -0.170 0.000 1.095 80 H CA -0.035 55.841 56.048 -0.287 0.000 1.186 80 H CB 0.692 30.128 29.762 -0.543 0.000 1.562 80 H HN 0.051 nan 8.280 nan 0.000 0.536 81 L N 0.560 121.785 121.223 0.002 0.000 2.283 81 L HA 0.362 4.702 4.340 -0.001 0.000 0.259 81 L C -0.325 176.577 176.870 0.054 0.000 1.027 81 L CA -1.092 53.800 54.840 0.086 0.000 0.828 81 L CB 2.059 44.181 42.059 0.105 0.000 1.380 81 L HN -0.117 nan 8.230 nan 0.000 0.425 82 D N 1.030 121.441 120.400 0.018 0.000 2.232 82 D HA 0.292 4.932 4.640 -0.001 0.000 0.242 82 D C -2.393 173.631 176.300 -0.460 0.000 1.093 82 D CA -1.191 52.719 54.000 -0.150 0.000 0.845 82 D CB 1.379 42.135 40.800 -0.074 0.000 1.124 82 D HN 0.117 nan 8.370 nan 0.000 0.467 83 P HA 0.174 nan 4.420 nan 0.000 0.261 83 P C -0.055 176.771 177.300 -0.790 0.000 1.173 83 P CA 0.278 62.264 63.100 -1.856 0.000 0.760 83 P CB 0.615 31.494 31.700 -1.368 0.000 0.783 84 G N 1.567 110.093 108.800 -0.456 0.000 2.576 84 G HA2 0.361 4.321 3.960 -0.001 0.000 0.290 84 G HA3 0.361 4.321 3.960 -0.001 0.000 0.290 84 G C -1.476 173.557 174.900 0.221 0.000 1.442 84 G CA -0.907 44.148 45.100 -0.075 0.000 0.792 84 G HN 0.260 nan 8.290 nan 0.000 0.491 85 K N -0.179 120.301 120.400 0.134 0.000 2.382 85 K HA 0.376 4.695 4.320 -0.001 0.000 0.275 85 K C -0.201 176.567 176.600 0.280 0.000 1.009 85 K CA 0.350 56.759 56.287 0.204 0.000 0.970 85 K CB 0.894 33.463 32.500 0.115 0.000 0.934 85 K HN 0.311 nan 8.250 nan 0.000 0.479 86 I N 2.619 123.375 120.570 0.310 0.000 2.493 86 I HA 0.300 4.469 4.170 -0.001 0.000 0.298 86 I C -0.721 175.572 176.117 0.294 0.000 0.998 86 I CA -0.930 60.563 61.300 0.323 0.000 1.137 86 I CB 1.074 39.238 38.000 0.273 0.000 1.310 86 I HN 0.417 nan 8.210 nan 0.000 0.445 87 F N 6.746 126.786 119.950 0.151 0.000 2.444 87 F HA 0.667 5.193 4.527 -0.001 0.000 0.342 87 F C -0.848 175.018 175.800 0.110 0.000 1.121 87 F CA -0.672 57.397 58.000 0.115 0.000 0.997 87 F CB 1.246 40.317 39.000 0.118 0.000 1.130 87 F HN 0.050 nan 8.300 nan 0.000 0.454 88 V N 7.512 127.092 119.914 -0.557 0.000 2.555 88 V HA 0.464 4.583 4.120 -0.001 0.000 0.302 88 V C -0.202 175.587 176.094 -0.508 0.000 1.038 88 V CA -0.793 61.281 62.300 -0.377 0.000 0.887 88 V CB 1.909 33.620 31.823 -0.186 0.000 0.991 88 V HN 0.627 nan 8.190 nan 0.000 0.434 89 I N 3.795 124.220 120.570 -0.241 0.000 2.420 89 I HA 0.789 4.959 4.170 -0.001 0.000 0.282 89 I C 0.487 176.569 176.117 -0.059 0.000 1.019 89 I CA 0.171 61.386 61.300 -0.142 0.000 1.130 89 I CB 1.473 39.455 38.000 -0.030 0.000 1.262 89 I HN 0.887 nan 8.210 nan 0.000 0.454 90 G N 3.710 112.477 108.800 -0.055 0.000 2.327 90 G HA2 0.413 4.372 3.960 -0.001 0.000 0.291 90 G HA3 0.413 4.372 3.960 -0.001 0.000 0.291 90 G C -0.969 173.919 174.900 -0.020 0.000 1.290 90 G CA -0.233 44.855 45.100 -0.020 0.000 0.857 90 G HN 0.707 nan 8.290 nan 0.000 0.520 91 G N -1.359 107.438 108.800 -0.004 0.000 2.535 91 G HA2 0.506 4.466 3.960 -0.001 0.000 0.303 91 G HA3 0.506 4.466 3.960 -0.001 0.000 0.303 91 G C 0.779 175.672 174.900 -0.012 0.000 1.237 91 G CA 0.774 45.871 45.100 -0.005 0.000 0.986 91 G HN 0.822 nan 8.290 nan 0.000 0.494 92 E N -0.586 119.606 120.200 -0.013 0.000 2.108 92 E HA -0.203 4.146 4.350 -0.001 0.000 0.203 92 E C 2.456 179.048 176.600 -0.013 0.000 1.022 92 E CA 1.744 58.135 56.400 -0.016 0.000 0.823 92 E CB -0.575 29.114 29.700 -0.019 0.000 0.744 92 E HN 0.532 nan 8.360 nan 0.000 0.456 93 G N 1.219 110.015 108.800 -0.007 0.000 2.476 93 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 93 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 93 G C 1.496 176.398 174.900 0.004 0.000 1.164 93 G CA 1.002 46.106 45.100 0.006 0.000 0.768 93 G HN 0.312 nan 8.290 nan 0.000 0.560 94 L N 0.670 121.894 121.223 0.001 0.000 2.056 94 L HA 0.041 4.381 4.340 -0.001 0.000 0.207 94 L C 2.965 179.819 176.870 -0.026 0.000 1.078 94 L CA 1.300 56.135 54.840 -0.009 0.000 0.749 94 L CB -0.553 41.502 42.059 -0.006 0.000 0.901 94 L HN 0.089 nan 8.230 nan 0.000 0.433 95 V N 0.038 119.935 119.914 -0.029 0.000 2.332 95 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 95 V C 2.665 178.740 176.094 -0.032 0.000 1.055 95 V CA 1.840 64.119 62.300 -0.035 0.000 1.038 95 V CB -0.729 31.074 31.823 -0.034 0.000 0.651 95 V HN 0.452 nan 8.190 nan 0.000 0.450 96 K N -0.349 120.035 120.400 -0.026 0.000 2.057 96 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 96 K C 2.104 178.682 176.600 -0.038 0.000 1.049 96 K CA 1.227 57.498 56.287 -0.026 0.000 0.931 96 K CB -0.318 32.171 32.500 -0.018 0.000 0.714 96 K HN 0.475 nan 8.250 nan 0.000 0.440 97 E N 0.457 120.632 120.200 -0.041 0.000 2.106 97 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 97 E C 2.006 178.544 176.600 -0.102 0.000 0.984 97 E CA 0.885 57.247 56.400 -0.063 0.000 0.806 97 E CB -0.070 29.599 29.700 -0.051 0.000 0.750 97 E HN 0.247 nan 8.360 nan 0.000 0.458 98 M N 0.564 120.110 119.600 -0.091 0.000 2.200 98 M HA -0.079 4.401 4.480 -0.001 0.000 0.265 98 M C 2.089 178.328 176.300 -0.102 0.000 1.066 98 M CA 1.253 56.482 55.300 -0.117 0.000 1.127 98 M CB -0.864 31.697 32.600 -0.065 0.000 1.379 98 M HN 0.096 nan 8.290 nan 0.000 0.420 99 Q N -0.019 119.745 119.800 -0.060 0.000 2.124 99 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 99 Q C 2.185 178.155 176.000 -0.051 0.000 0.977 99 Q CA 1.638 57.420 55.803 -0.034 0.000 0.850 99 Q CB -0.332 28.394 28.738 -0.020 0.000 0.901 99 Q HN 0.565 nan 8.270 nan 0.000 0.429 100 A N 0.922 123.698 122.820 -0.073 0.000 2.019 100 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 100 A C 2.022 179.535 177.584 -0.118 0.000 1.164 100 A CA 0.950 52.941 52.037 -0.078 0.000 0.644 100 A CB -0.591 18.362 19.000 -0.079 0.000 0.805 100 A HN 0.306 nan 8.150 nan 0.000 0.449 101 L N -1.360 119.731 121.223 -0.219 0.000 2.131 101 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 101 L C 1.976 178.744 176.870 -0.170 0.000 1.092 101 L CA 0.952 55.550 54.840 -0.403 0.000 0.759 101 L CB -0.458 41.063 42.059 -0.895 0.000 0.903 101 L HN 0.622 nan 8.230 nan 0.000 0.435 102 G N -1.978 106.802 108.800 -0.035 0.000 2.153 102 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 102 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 102 G C 0.308 175.384 174.900 0.293 0.000 0.994 102 G CA 0.347 45.514 45.100 0.112 0.000 0.698 102 G HN 0.339 nan 8.290 nan 0.000 0.521 103 W N 0.424 121.744 121.300 0.033 0.000 2.678 103 W HA 0.456 5.115 4.660 -0.001 0.000 0.256 103 W C 1.527 178.078 176.519 0.054 0.000 1.280 103 W CA 0.820 58.196 57.345 0.051 0.000 1.345 103 W CB -0.525 28.983 29.460 0.080 0.000 1.118 103 W HN 1.459 nan 8.180 nan 0.000 0.629 104 G N 0.936 109.889 108.800 0.255 0.000 3.209 104 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 104 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 104 G C -1.047 173.953 174.900 0.165 0.000 1.065 104 G CA -1.040 44.159 45.100 0.165 0.000 0.812 104 G HN 0.001 nan 8.290 nan 0.000 0.573 105 I N 1.848 122.488 120.570 0.117 0.000 2.377 105 I HA 0.389 4.559 4.170 -0.001 0.000 0.293 105 I C 0.687 176.873 176.117 0.115 0.000 0.987 105 I CA -1.203 60.166 61.300 0.114 0.000 1.185 105 I CB 1.954 39.993 38.000 0.066 0.000 1.341 105 I HN 0.330 nan 8.210 nan 0.000 0.455 106 V N 5.450 125.464 119.914 0.166 0.000 2.408 106 V HA 0.138 4.257 4.120 -0.001 0.000 0.267 106 V C 0.772 176.997 176.094 0.218 0.000 1.047 106 V CA -0.439 61.966 62.300 0.175 0.000 0.937 106 V CB 0.954 32.901 31.823 0.206 0.000 0.999 106 V HN 0.888 nan 8.190 nan 0.000 0.472 107 T N 2.689 117.322 114.554 0.132 0.000 2.788 107 T HA 0.313 4.662 4.350 -0.001 0.000 0.287 107 T C 1.295 176.096 174.700 0.168 0.000 1.007 107 T CA -0.453 61.718 62.100 0.117 0.000 1.005 107 T CB 0.848 69.753 68.868 0.063 0.000 1.012 107 T HN 0.345 nan 8.240 nan 0.000 0.530 108 L N -0.024 121.298 121.223 0.165 0.000 2.042 108 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 108 L C 2.532 179.428 176.870 0.043 0.000 1.076 108 L CA 1.894 56.839 54.840 0.175 0.000 0.749 108 L CB -0.543 41.618 42.059 0.169 0.000 0.893 108 L HN 0.844 nan 8.230 nan 0.000 0.432 109 D N -0.411 120.015 120.400 0.044 0.000 2.097 109 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 109 D C 2.068 178.360 176.300 -0.013 0.000 0.989 109 D CA 1.171 55.183 54.000 0.020 0.000 0.827 109 D CB 0.186 41.003 40.800 0.029 0.000 0.966 109 D HN 0.309 nan 8.370 nan 0.000 0.456 110 E N -0.037 120.158 120.200 -0.008 0.000 2.110 110 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 110 E C 2.093 178.640 176.600 -0.088 0.000 0.988 110 E CA 0.853 57.237 56.400 -0.028 0.000 0.804 110 E CB -0.116 29.583 29.700 -0.001 0.000 0.745 110 E HN 0.289 nan 8.360 nan 0.000 0.458 111 A N 1.634 124.361 122.820 -0.155 0.000 1.902 111 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 111 A C 2.058 179.336 177.584 -0.510 0.000 1.181 111 A CA 1.324 53.115 52.037 -0.410 0.000 0.623 111 A CB -0.409 18.156 19.000 -0.724 0.000 0.818 111 A HN 0.083 nan 8.150 nan 0.000 0.443 112 R N -0.478 119.816 120.500 -0.344 0.000 2.152 112 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 112 R C 1.902 178.231 176.300 0.048 0.000 1.117 112 R CA 1.520 57.591 56.100 -0.049 0.000 0.981 112 R CB -0.237 30.096 30.300 0.055 0.000 0.870 112 R HN 0.681 nan 8.270 nan 0.000 0.451 113 Q N -0.828 118.967 119.800 -0.008 0.000 2.403 113 Q HA 0.110 4.449 4.340 -0.001 0.000 0.203 113 Q C 0.756 176.748 176.000 -0.013 0.000 0.932 113 Q CA 0.517 56.323 55.803 0.005 0.000 0.945 113 Q CB 1.017 29.745 28.738 -0.017 0.000 1.045 113 Q HN 0.558 nan 8.270 nan 0.000 0.511 114 G N -0.157 108.639 108.800 -0.008 0.000 2.179 114 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 114 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 114 G C 0.868 175.488 174.900 -0.466 0.000 0.990 114 G CA 0.278 45.287 45.100 -0.153 0.000 0.646 114 G HN 0.283 nan 8.290 nan 0.000 0.517 115 S N 0.597 116.139 115.700 -0.263 0.000 2.547 115 S HA -0.035 4.435 4.470 -0.001 0.000 0.235 115 S C 1.970 176.429 174.600 -0.235 0.000 0.980 115 S CA 1.203 59.260 58.200 -0.238 0.000 0.941 115 S CB -0.544 62.589 63.200 -0.110 0.000 0.763 115 S HN 0.814 nan 8.310 nan 0.000 0.532 116 W N 1.549 122.737 121.300 -0.187 0.000 2.392 116 W HA 0.043 4.704 4.660 0.001 0.000 0.279 116 W C 1.272 177.732 176.519 -0.099 0.000 1.225 116 W CA 0.488 57.714 57.345 -0.198 0.000 1.233 116 W CB -0.661 28.689 29.460 -0.185 0.000 1.122 116 W HN 0.117 nan 8.180 nan 0.000 0.561 117 K N 1.515 121.384 120.400 -0.885 0.000 2.209 117 K HA -0.160 4.160 4.320 -0.001 0.000 0.204 117 K C 1.109 177.519 176.600 -0.317 0.000 1.048 117 K CA 1.459 57.252 56.287 -0.824 0.000 0.940 117 K CB -0.090 31.795 32.500 -1.024 0.000 0.729 117 K HN 0.205 nan 8.250 nan 0.000 0.451 118 E N -0.395 119.666 120.200 -0.231 0.000 2.474 118 E HA 0.056 4.405 4.350 -0.001 0.000 0.195 118 E C -0.252 176.318 176.600 -0.050 0.000 1.039 118 E CA -0.121 56.205 56.400 -0.124 0.000 0.881 118 E CB 0.500 30.133 29.700 -0.112 0.000 0.970 118 E HN -0.146 nan 8.360 nan 0.000 0.486 119 V N 2.150 122.061 119.914 -0.005 0.000 2.585 119 V HA -0.025 4.095 4.120 -0.001 0.000 0.296 119 V C 1.209 177.309 176.094 0.011 0.000 1.035 119 V CA 0.413 62.748 62.300 0.059 0.000 1.084 119 V CB 1.144 33.046 31.823 0.131 0.000 0.953 119 V HN 0.119 nan 8.190 nan 0.000 0.483 120 K N 2.627 122.995 120.400 -0.053 0.000 2.348 120 K HA 0.224 4.544 4.320 -0.001 0.000 0.194 120 K C 0.272 176.620 176.600 -0.419 0.000 1.052 120 K CA 0.563 56.684 56.287 -0.277 0.000 1.004 120 K CB 0.335 32.566 32.500 -0.449 0.000 0.873 120 K HN 0.704 nan 8.250 nan 0.000 0.523 121 H N -0.379 118.819 119.070 0.214 0.000 2.759 121 H HA 0.334 4.889 4.556 -0.001 0.000 0.354 121 H C -0.943 174.543 175.328 0.264 0.000 1.074 121 H CA -0.750 55.450 56.048 0.252 0.000 1.226 121 H CB 2.055 32.005 29.762 0.313 0.000 1.648 121 H HN -0.330 nan 8.280 nan 0.000 0.529 122 V N 3.693 123.835 119.914 0.380 0.000 2.384 122 V HA 0.238 4.357 4.120 -0.001 0.000 0.287 122 V C 0.042 176.328 176.094 0.319 0.000 1.020 122 V CA -0.729 61.779 62.300 0.347 0.000 0.850 122 V CB 1.786 33.780 31.823 0.284 0.000 0.987 122 V HN 0.450 nan 8.190 nan 0.000 0.436 123 V N 5.985 126.041 119.914 0.236 0.000 2.384 123 V HA 0.507 4.626 4.120 -0.001 0.000 0.287 123 V C -0.264 175.908 176.094 0.130 0.000 1.020 123 V CA -0.532 61.872 62.300 0.172 0.000 0.850 123 V CB 1.932 33.818 31.823 0.104 0.000 0.987 123 V HN 0.606 nan 8.190 nan 0.000 0.436 124 V N 4.397 124.407 119.914 0.160 0.000 2.409 124 V HA 0.889 5.009 4.120 -0.001 0.000 0.291 124 V C 0.576 176.724 176.094 0.089 0.000 1.020 124 V CA -0.038 62.343 62.300 0.136 0.000 0.848 124 V CB 1.298 33.262 31.823 0.234 0.000 0.990 124 V HN 0.962 nan 8.190 nan 0.000 0.430 125 G N 2.754 111.587 108.800 0.055 0.000 3.140 125 G HA2 0.624 4.584 3.960 -0.001 0.000 0.271 125 G HA3 0.624 4.584 3.960 -0.001 0.000 0.271 125 G C -1.167 173.759 174.900 0.043 0.000 1.370 125 G CA -1.072 44.053 45.100 0.042 0.000 1.014 125 G HN 0.622 nan 8.290 nan 0.000 0.541 126 L N 0.856 122.105 121.223 0.043 0.000 2.477 126 L HA 0.422 4.762 4.340 -0.001 0.000 0.272 126 L C -0.785 176.109 176.870 0.041 0.000 1.157 126 L CA -0.271 54.599 54.840 0.049 0.000 0.889 126 L CB 0.679 42.772 42.059 0.056 0.000 1.158 126 L HN 0.363 nan 8.230 nan 0.000 0.473 127 D N 6.549 126.973 120.400 0.041 0.000 2.454 127 D HA 0.398 5.038 4.640 -0.001 0.000 0.247 127 D C -2.056 174.267 176.300 0.040 0.000 1.129 127 D CA -1.967 52.051 54.000 0.031 0.000 0.877 127 D CB 1.803 42.615 40.800 0.021 0.000 1.082 127 D HN 0.338 nan 8.370 nan 0.000 0.537 128 P HA 0.035 nan 4.420 nan 0.000 0.225 128 P C -0.135 177.188 177.300 0.038 0.000 1.148 128 P CA 0.699 63.830 63.100 0.052 0.000 0.779 128 P CB 0.393 32.129 31.700 0.059 0.000 0.780 129 D N -0.882 119.537 120.400 0.032 0.000 2.643 129 D HA 0.112 4.751 4.640 -0.001 0.000 0.244 129 D C 0.315 176.635 176.300 0.034 0.000 1.257 129 D CA -0.400 53.617 54.000 0.030 0.000 0.831 129 D CB -0.005 40.810 40.800 0.026 0.000 1.043 129 D HN 0.100 nan 8.370 nan 0.000 0.488 130 L N 2.075 123.319 121.223 0.036 0.000 2.506 130 L HA 0.152 4.491 4.340 -0.001 0.000 0.281 130 L C 0.434 177.336 176.870 0.053 0.000 1.228 130 L CA 0.754 55.619 54.840 0.042 0.000 0.850 130 L CB 0.559 42.643 42.059 0.040 0.000 1.110 130 L HN 0.089 nan 8.230 nan 0.000 0.496 131 T N 0.863 115.457 114.554 0.065 0.000 2.883 131 T HA 0.241 4.591 4.350 -0.001 0.000 0.296 131 T C 0.510 175.268 174.700 0.096 0.000 1.117 131 T CA -0.286 61.867 62.100 0.089 0.000 1.006 131 T CB 0.479 69.405 68.868 0.097 0.000 1.191 131 T HN 0.553 nan 8.240 nan 0.000 0.508 132 Y N 0.863 121.165 120.300 0.003 0.000 2.181 132 Y HA -0.067 4.482 4.550 -0.001 0.000 0.288 132 Y C 2.473 178.348 175.900 -0.041 0.000 1.146 132 Y CA 2.291 60.376 58.100 -0.024 0.000 1.164 132 Y CB -0.102 38.334 38.460 -0.040 0.000 0.982 132 Y HN 0.950 nan 8.280 nan 0.000 0.515 133 E N 0.297 120.534 120.200 0.061 0.000 2.097 133 E HA -0.278 4.071 4.350 -0.001 0.000 0.196 133 E C 2.053 178.628 176.600 -0.043 0.000 1.000 133 E CA 1.867 58.252 56.400 -0.025 0.000 0.804 133 E CB -0.103 29.672 29.700 0.126 0.000 0.740 133 E HN 0.512 nan 8.360 nan 0.000 0.454 134 K N 0.149 120.599 120.400 0.082 0.000 2.026 134 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 134 K C 2.342 178.990 176.600 0.080 0.000 1.048 134 K CA 1.345 57.762 56.287 0.217 0.000 0.929 134 K CB -0.185 32.422 32.500 0.178 0.000 0.713 134 K HN 0.232 nan 8.250 nan 0.000 0.439 135 L N 1.302 122.453 121.223 -0.119 0.000 2.079 135 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 135 L C 2.658 179.298 176.870 -0.384 0.000 1.081 135 L CA 1.273 55.977 54.840 -0.227 0.000 0.752 135 L CB -0.441 41.435 42.059 -0.304 0.000 0.896 135 L HN 0.229 nan 8.230 nan 0.000 0.433 136 K N -0.131 119.910 120.400 -0.598 0.000 1.985 136 K HA -0.228 4.092 4.320 -0.001 0.000 0.210 136 K C 2.277 178.488 176.600 -0.649 0.000 1.047 136 K CA 1.815 57.682 56.287 -0.700 0.000 0.932 136 K CB -0.276 31.729 32.500 -0.825 0.000 0.716 136 K HN 0.075 nan 8.250 nan 0.000 0.439 137 Y N 0.500 120.542 120.300 -0.430 0.000 2.224 137 Y HA -0.119 4.431 4.550 0.000 0.000 0.289 137 Y C 2.357 177.920 175.900 -0.561 0.000 1.146 137 Y CA 1.081 58.819 58.100 -0.603 0.000 1.182 137 Y CB -0.690 37.367 38.460 -0.672 0.000 0.983 137 Y HN 0.246 nan 8.280 nan 0.000 0.524 138 A N -0.684 122.016 122.820 -0.200 0.000 1.902 138 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 138 A C 2.329 179.803 177.584 -0.184 0.000 1.181 138 A CA 2.223 54.226 52.037 -0.058 0.000 0.623 138 A CB -1.163 17.905 19.000 0.115 0.000 0.818 138 A HN 0.400 nan 8.150 nan 0.000 0.443 139 T N 0.455 114.851 114.554 -0.262 0.000 2.737 139 T HA -0.068 4.282 4.350 -0.001 0.000 0.265 139 T C 1.830 176.373 174.700 -0.262 0.000 1.038 139 T CA 1.430 63.366 62.100 -0.274 0.000 1.144 139 T CB -0.383 68.313 68.868 -0.286 0.000 0.866 139 T HN 0.358 nan 8.240 nan 0.000 0.434 140 L N 0.686 121.678 121.223 -0.384 0.000 2.042 140 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 140 L C 3.029 179.814 176.870 -0.140 0.000 1.076 140 L CA 1.342 55.893 54.840 -0.482 0.000 0.749 140 L CB -0.667 40.671 42.059 -1.200 0.000 0.893 140 L HN 0.250 nan 8.230 nan 0.000 0.432 141 A N 0.292 123.089 122.820 -0.038 0.000 1.855 141 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 141 A C 2.196 179.827 177.584 0.078 0.000 1.191 141 A CA 1.512 53.638 52.037 0.148 0.000 0.613 141 A CB -0.685 18.372 19.000 0.096 0.000 0.829 141 A HN 0.338 nan 8.150 nan 0.000 0.442 142 I N -1.053 119.513 120.570 -0.007 0.000 2.264 142 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 142 I C 2.706 178.830 176.117 0.012 0.000 1.111 142 I CA 1.360 62.654 61.300 -0.010 0.000 1.382 142 I CB -0.283 37.625 38.000 -0.153 0.000 1.060 142 I HN 0.269 nan 8.210 nan 0.000 0.418 143 R N 0.382 120.874 120.500 -0.015 0.000 2.189 143 R HA -0.132 4.207 4.340 -0.001 0.000 0.223 143 R C 1.614 177.948 176.300 0.056 0.000 1.092 143 R CA 0.941 57.046 56.100 0.007 0.000 0.989 143 R CB -0.250 30.032 30.300 -0.030 0.000 0.876 143 R HN 0.255 nan 8.270 nan 0.000 0.457 144 N N -0.714 118.045 118.700 0.099 0.000 2.383 144 N HA 0.003 4.742 4.740 -0.001 0.000 0.192 144 N C 0.436 175.993 175.510 0.080 0.000 1.141 144 N CA 0.852 53.978 53.050 0.127 0.000 0.851 144 N CB 0.817 39.441 38.487 0.229 0.000 0.976 144 N HN 0.281 nan 8.380 nan 0.000 0.465 145 G N -1.643 107.200 108.800 0.071 0.000 2.184 145 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.206 145 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.206 145 G C 0.187 175.126 174.900 0.066 0.000 0.995 145 G CA -0.045 45.092 45.100 0.062 0.000 0.651 145 G HN 0.583 nan 8.290 nan 0.000 0.511 146 A N 0.753 123.618 122.820 0.076 0.000 2.462 146 A HA 0.626 4.946 4.320 -0.001 0.000 0.243 146 A C 0.969 178.650 177.584 0.162 0.000 1.076 146 A CA 1.138 53.227 52.037 0.086 0.000 0.773 146 A CB 0.152 19.216 19.000 0.107 0.000 1.010 146 A HN 0.915 nan 8.150 nan 0.000 0.493 147 T N 2.501 117.192 114.554 0.228 0.000 2.940 147 T HA 0.250 4.599 4.350 -0.001 0.000 0.309 147 T C -0.322 174.611 174.700 0.387 0.000 1.056 147 T CA 0.566 62.869 62.100 0.339 0.000 1.137 147 T CB -0.004 69.171 68.868 0.511 0.000 0.976 147 T HN 0.429 nan 8.240 nan 0.000 0.547 148 F N 4.546 124.594 119.950 0.165 0.000 2.308 148 F HA 0.562 5.088 4.527 -0.002 0.000 0.370 148 F C -0.935 174.935 175.800 0.117 0.000 1.100 148 F CA -2.432 55.647 58.000 0.132 0.000 1.108 148 F CB -0.388 38.669 39.000 0.095 0.000 1.293 148 F HN 0.377 nan 8.300 nan 0.000 0.478 149 I N 4.999 125.802 120.570 0.389 0.000 2.406 149 I HA 0.506 4.676 4.170 -0.001 0.000 0.290 149 I C 0.376 176.548 176.117 0.093 0.000 0.999 149 I CA -0.799 60.580 61.300 0.131 0.000 1.124 149 I CB 1.967 40.063 38.000 0.160 0.000 1.289 149 I HN 0.673 nan 8.210 nan 0.000 0.441 150 G N 2.231 110.991 108.800 -0.067 0.000 2.416 150 G HA2 0.406 4.365 3.960 -0.001 0.000 0.324 150 G HA3 0.406 4.365 3.960 -0.001 0.000 0.324 150 G C 0.812 175.686 174.900 -0.043 0.000 1.194 150 G CA -0.218 44.862 45.100 -0.034 0.000 0.922 150 G HN 0.707 nan 8.290 nan 0.000 0.467 151 T N -0.359 114.190 114.554 -0.008 0.000 2.746 151 T HA -0.050 4.300 4.350 -0.001 0.000 0.267 151 T C 0.838 175.510 174.700 -0.045 0.000 1.039 151 T CA 1.149 63.236 62.100 -0.023 0.000 1.142 151 T CB -0.310 68.558 68.868 0.000 0.000 0.866 151 T HN 0.708 nan 8.240 nan 0.000 0.444 152 N N 0.195 118.873 118.700 -0.038 0.000 2.710 152 N HA 0.237 4.976 4.740 -0.001 0.000 0.257 152 N C -3.083 172.405 175.510 -0.038 0.000 1.327 152 N CA -1.629 51.391 53.050 -0.050 0.000 0.861 152 N CB 1.552 40.012 38.487 -0.046 0.000 1.532 152 N HN -0.021 nan 8.380 nan 0.000 0.499 153 P HA 0.071 nan 4.420 nan 0.000 0.240 153 P C -0.761 176.531 177.300 -0.014 0.000 1.190 153 P CA 0.326 63.408 63.100 -0.030 0.000 0.781 153 P CB 0.052 31.729 31.700 -0.037 0.000 0.931 154 D N 1.037 121.427 120.400 -0.016 0.000 2.662 154 D HA 0.046 4.685 4.640 -0.001 0.000 0.237 154 D C 1.574 177.884 176.300 0.016 0.000 1.154 154 D CA 0.454 54.453 54.000 -0.003 0.000 0.861 154 D CB 0.394 41.193 40.800 -0.003 0.000 1.146 154 D HN 0.085 nan 8.370 nan 0.000 0.518 155 A N 3.179 126.011 122.820 0.020 0.000 1.969 155 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 155 A C 1.221 178.830 177.584 0.042 0.000 1.169 155 A CA 1.584 53.640 52.037 0.031 0.000 0.635 155 A CB -0.193 18.825 19.000 0.030 0.000 0.810 155 A HN 0.634 nan 8.150 nan 0.000 0.445 156 T N -3.632 110.947 114.554 0.041 0.000 2.816 156 T HA 0.605 4.954 4.350 -0.001 0.000 0.299 156 T C -0.840 173.889 174.700 0.048 0.000 1.230 156 T CA -0.161 61.973 62.100 0.058 0.000 1.007 156 T CB 1.183 70.088 68.868 0.062 0.000 1.289 156 T HN 1.063 nan 8.240 nan 0.000 0.508 157 L N -2.093 119.166 121.223 0.060 0.000 2.582 157 L HA 0.850 5.190 4.340 -0.001 0.000 0.257 157 L C -3.393 173.475 176.870 -0.002 0.000 0.974 157 L CA -2.579 52.279 54.840 0.028 0.000 0.851 157 L CB 1.854 43.933 42.059 0.033 0.000 1.424 157 L HN 0.399 nan 8.230 nan 0.000 0.412 158 P HA 0.355 nan 4.420 nan 0.000 0.268 158 P C -0.492 176.611 177.300 -0.328 0.000 1.205 158 P CA 0.185 63.209 63.100 -0.126 0.000 0.771 158 P CB 1.064 32.717 31.700 -0.078 0.000 0.858 159 G N 0.833 109.251 108.800 -0.637 0.000 2.658 159 G HA2 0.245 4.205 3.960 -0.001 0.000 0.292 159 G HA3 0.245 4.205 3.960 -0.001 0.000 0.292 159 G C 0.491 174.953 174.900 -0.729 0.000 1.320 159 G CA -0.466 43.808 45.100 -1.377 0.000 0.933 159 G HN 0.464 nan 8.290 nan 0.000 0.476 160 E N -0.321 119.599 120.200 -0.466 0.000 2.097 160 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 160 E C 1.553 178.150 176.600 -0.006 0.000 1.000 160 E CA 1.932 58.262 56.400 -0.117 0.000 0.804 160 E CB 0.048 29.751 29.700 0.004 0.000 0.740 160 E HN 0.643 nan 8.360 nan 0.000 0.454 161 E N -0.721 119.574 120.200 0.160 0.000 2.479 161 E HA 0.208 4.558 4.350 -0.001 0.000 0.193 161 E C 0.523 177.246 176.600 0.205 0.000 1.049 161 E CA 0.168 56.693 56.400 0.208 0.000 0.870 161 E CB 1.165 31.013 29.700 0.246 0.000 0.944 161 E HN 0.366 nan 8.360 nan 0.000 0.492 162 G N 1.026 109.937 108.800 0.186 0.000 2.403 162 G HA2 0.023 3.983 3.960 -0.001 0.000 0.223 162 G HA3 0.023 3.983 3.960 -0.001 0.000 0.223 162 G C -1.347 173.647 174.900 0.156 0.000 1.287 162 G CA -1.075 44.112 45.100 0.146 0.000 0.982 162 G HN 0.028 nan 8.290 nan 0.000 0.471 163 I N 1.817 122.498 120.570 0.185 0.000 2.379 163 I HA 0.351 4.520 4.170 -0.001 0.000 0.290 163 I C -0.475 175.859 176.117 0.361 0.000 1.063 163 I CA -0.397 61.012 61.300 0.181 0.000 1.351 163 I CB 0.425 38.487 38.000 0.103 0.000 1.410 163 I HN 0.260 nan 8.210 nan 0.000 0.505 164 Y N 7.195 127.507 120.300 0.019 0.000 2.453 164 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 164 Y C -2.057 173.856 175.900 0.021 0.000 1.186 164 Y CA -3.508 54.604 58.100 0.020 0.000 1.200 164 Y CB 0.329 38.802 38.460 0.022 0.000 1.247 164 Y HN 0.372 nan 8.280 nan 0.000 0.482 165 P HA 0.148 nan 4.420 nan 0.000 0.268 165 P C 0.014 177.375 177.300 0.102 0.000 1.204 165 P CA 0.200 63.354 63.100 0.090 0.000 0.768 165 P CB 0.645 32.373 31.700 0.047 0.000 0.842 166 G N 1.366 110.213 108.800 0.078 0.000 2.613 166 G HA2 0.441 4.401 3.960 -0.001 0.000 0.303 166 G HA3 0.441 4.401 3.960 -0.001 0.000 0.303 166 G C 0.987 175.921 174.900 0.057 0.000 1.312 166 G CA -0.159 44.982 45.100 0.068 0.000 1.036 166 G HN 0.414 nan 8.290 nan 0.000 0.513 167 A N -0.684 122.165 122.820 0.049 0.000 1.940 167 A HA 0.039 4.358 4.320 -0.001 0.000 0.219 167 A C 2.555 180.169 177.584 0.049 0.000 1.176 167 A CA 2.463 54.529 52.037 0.048 0.000 0.631 167 A CB -1.110 17.913 19.000 0.037 0.000 0.814 167 A HN 1.157 nan 8.150 nan 0.000 0.446 168 G N -0.870 107.952 108.800 0.036 0.000 2.450 168 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.220 168 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.220 168 G C 1.879 176.808 174.900 0.049 0.000 1.130 168 G CA 1.552 46.672 45.100 0.033 0.000 0.760 168 G HN 0.616 nan 8.290 nan 0.000 0.557 169 S N 0.119 115.850 115.700 0.051 0.000 2.368 169 S HA -0.028 4.442 4.470 -0.001 0.000 0.224 169 S C 2.395 177.033 174.600 0.063 0.000 1.029 169 S CA 1.020 59.252 58.200 0.053 0.000 0.988 169 S CB -0.245 62.985 63.200 0.050 0.000 0.838 169 S HN 0.379 nan 8.310 nan 0.000 0.462 170 I N 0.967 121.579 120.570 0.069 0.000 2.286 170 I HA -0.096 4.073 4.170 -0.001 0.000 0.245 170 I C 2.199 178.386 176.117 0.117 0.000 1.104 170 I CA 1.073 62.420 61.300 0.079 0.000 1.397 170 I CB -0.382 37.663 38.000 0.075 0.000 1.072 170 I HN 0.302 nan 8.210 nan 0.000 0.417 171 I N 1.066 121.720 120.570 0.141 0.000 2.286 171 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 171 I C 2.815 179.074 176.117 0.237 0.000 1.115 171 I CA 1.308 62.748 61.300 0.233 0.000 1.392 171 I CB -0.426 37.648 38.000 0.122 0.000 1.065 171 I HN 0.188 nan 8.210 nan 0.000 0.418 172 A N 0.742 123.642 122.820 0.133 0.000 1.902 172 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 172 A C 2.565 180.216 177.584 0.111 0.000 1.181 172 A CA 1.868 53.971 52.037 0.110 0.000 0.623 172 A CB -0.856 18.186 19.000 0.070 0.000 0.818 172 A HN 0.427 nan 8.150 nan 0.000 0.443 173 A N -0.288 122.586 122.820 0.090 0.000 1.908 173 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 173 A C 2.162 179.772 177.584 0.043 0.000 1.181 173 A CA 1.583 53.655 52.037 0.058 0.000 0.627 173 A CB -0.610 18.415 19.000 0.042 0.000 0.818 173 A HN 0.481 nan 8.150 nan 0.000 0.445 174 L N -0.901 120.358 121.223 0.060 0.000 2.141 174 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 174 L C 2.584 179.464 176.870 0.016 0.000 1.094 174 L CA 1.651 56.454 54.840 -0.061 0.000 0.763 174 L CB -0.354 41.577 42.059 -0.212 0.000 0.908 174 L HN 0.489 nan 8.230 nan 0.000 0.437 175 K N 0.172 120.736 120.400 0.274 0.000 2.057 175 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 175 K C 1.979 178.665 176.600 0.143 0.000 1.049 175 K CA 1.294 57.779 56.287 0.330 0.000 0.931 175 K CB 0.071 32.726 32.500 0.258 0.000 0.714 175 K HN 0.062 nan 8.250 nan 0.000 0.440 176 V N 1.029 120.997 119.914 0.090 0.000 2.358 176 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 176 V C 2.338 178.445 176.094 0.020 0.000 1.047 176 V CA 1.903 64.233 62.300 0.050 0.000 1.035 176 V CB -0.377 31.471 31.823 0.042 0.000 0.658 176 V HN 0.496 nan 8.190 nan 0.000 0.452 177 A N 0.320 123.135 122.820 -0.008 0.000 2.014 177 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 177 A C 2.373 179.919 177.584 -0.063 0.000 1.163 177 A CA 2.105 54.114 52.037 -0.047 0.000 0.652 177 A CB -0.540 18.406 19.000 -0.090 0.000 0.808 177 A HN 0.627 nan 8.150 nan 0.000 0.449 178 T N -5.122 109.397 114.554 -0.059 0.000 3.015 178 T HA 0.109 4.459 4.350 -0.001 0.000 0.250 178 T C 0.758 175.467 174.700 0.015 0.000 1.057 178 T CA 0.835 62.902 62.100 -0.055 0.000 1.066 178 T CB -0.320 68.473 68.868 -0.125 0.000 0.959 178 T HN 0.504 nan 8.240 nan 0.000 0.488 179 N N -0.266 118.463 118.700 0.050 0.000 2.782 179 N HA -0.145 4.594 4.740 -0.001 0.000 0.251 179 N C -0.984 174.585 175.510 0.098 0.000 1.101 179 N CA 0.597 53.686 53.050 0.066 0.000 0.764 179 N CB -1.550 36.961 38.487 0.040 0.000 1.122 179 N HN 0.421 nan 8.380 nan 0.000 0.561 180 V N 0.688 120.698 119.914 0.160 0.000 2.513 180 V HA 0.369 4.488 4.120 -0.001 0.000 0.299 180 V C 0.329 176.591 176.094 0.279 0.000 1.035 180 V CA -0.646 61.786 62.300 0.220 0.000 0.889 180 V CB 1.718 33.704 31.823 0.272 0.000 0.988 180 V HN 0.179 nan 8.190 nan 0.000 0.440 181 E N 7.306 127.596 120.200 0.151 0.000 2.129 181 E HA 0.294 4.643 4.350 -0.001 0.000 0.283 181 E C -2.247 174.300 176.600 -0.088 0.000 1.080 181 E CA -1.724 54.700 56.400 0.041 0.000 0.867 181 E CB 0.771 30.485 29.700 0.023 0.000 1.056 181 E HN 0.433 nan 8.360 nan 0.000 0.404 182 P HA 0.093 nan 4.420 nan 0.000 0.272 182 P C -0.385 176.675 177.300 -0.399 0.000 1.223 182 P CA -0.033 62.543 63.100 -0.872 0.000 0.784 182 P CB 0.762 31.497 31.700 -1.608 0.000 0.923 183 I N 3.137 123.526 120.570 -0.303 0.000 2.291 183 I HA 0.176 4.346 4.170 -0.001 0.000 0.292 183 I C 0.483 176.455 176.117 -0.241 0.000 1.064 183 I CA -0.643 60.538 61.300 -0.198 0.000 1.269 183 I CB 0.373 38.303 38.000 -0.117 0.000 1.418 183 I HN 0.083 nan 8.210 nan 0.000 0.485 184 I N 7.156 127.599 120.570 -0.212 0.000 2.325 184 I HA 0.136 4.305 4.170 -0.001 0.000 0.291 184 I C 1.145 177.152 176.117 -0.183 0.000 1.019 184 I CA -0.172 61.022 61.300 -0.178 0.000 1.302 184 I CB 1.397 39.319 38.000 -0.129 0.000 1.401 184 I HN 0.521 nan 8.210 nan 0.000 0.485 185 I N 4.550 125.013 120.570 -0.179 0.000 2.235 185 I HA 0.023 4.193 4.170 -0.001 0.000 0.241 185 I C 1.731 177.775 176.117 -0.122 0.000 1.085 185 I CA 0.744 61.934 61.300 -0.183 0.000 1.378 185 I CB -1.011 36.902 38.000 -0.145 0.000 1.076 185 I HN 0.568 nan 8.210 nan 0.000 0.415 186 G N 0.986 109.717 108.800 -0.114 0.000 2.653 186 G HA2 0.094 4.053 3.960 -0.001 0.000 0.265 186 G HA3 0.094 4.053 3.960 -0.001 0.000 0.265 186 G C -0.020 174.767 174.900 -0.188 0.000 1.237 186 G CA -0.465 44.547 45.100 -0.148 0.000 0.946 186 G HN 0.242 nan 8.290 nan 0.000 0.522 187 K N 0.978 121.170 120.400 -0.347 0.000 2.527 187 K HA 0.046 4.366 4.320 -0.001 0.000 0.278 187 K C -1.785 174.718 176.600 -0.162 0.000 0.981 187 K CA -0.444 55.572 56.287 -0.453 0.000 1.009 187 K CB 0.808 32.951 32.500 -0.595 0.000 0.895 187 K HN 0.266 nan 8.250 nan 0.000 0.493 188 P HA 0.037 nan 4.420 nan 0.000 0.243 188 P C -0.970 176.597 177.300 0.446 0.000 1.672 188 P CA -0.070 63.160 63.100 0.215 0.000 1.000 188 P CB 0.256 32.011 31.700 0.091 0.000 1.562 189 N N 0.937 119.794 118.700 0.263 0.000 2.493 189 N HA 0.016 4.756 4.740 -0.001 0.000 0.275 189 N C 1.235 176.965 175.510 0.367 0.000 1.186 189 N CA -0.348 52.879 53.050 0.295 0.000 0.978 189 N CB 1.335 39.866 38.487 0.074 0.000 1.184 189 N HN 0.076 nan 8.380 nan 0.000 0.487 190 E N 1.699 122.102 120.200 0.337 0.000 2.110 190 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 190 E C -1.010 175.597 176.600 0.013 0.000 0.988 190 E CA 1.371 57.815 56.400 0.074 0.000 0.804 190 E CB -1.032 28.817 29.700 0.249 0.000 0.745 190 E HN 0.397 nan 8.360 nan 0.000 0.458 191 P HA -0.132 nan 4.420 nan 0.000 0.216 191 P C 1.511 178.844 177.300 0.055 0.000 1.150 191 P CA 1.387 64.508 63.100 0.036 0.000 0.837 191 P CB -0.162 31.438 31.700 -0.168 0.000 0.786 192 M N -2.189 117.434 119.600 0.038 0.000 2.175 192 M HA -0.150 4.330 4.480 -0.001 0.000 0.264 192 M C 2.060 178.468 176.300 0.179 0.000 1.063 192 M CA 1.657 56.982 55.300 0.041 0.000 1.119 192 M CB -1.161 31.363 32.600 -0.127 0.000 1.377 192 M HN -0.151 nan 8.290 nan 0.000 0.415 193 Y N 0.519 120.870 120.300 0.084 0.000 2.242 193 Y HA -0.205 4.344 4.550 -0.001 0.000 0.291 193 Y C 2.240 178.083 175.900 -0.094 0.000 1.137 193 Y CA 2.317 60.357 58.100 -0.100 0.000 1.181 193 Y CB -0.434 37.449 38.460 -0.960 0.000 0.989 193 Y HN 0.485 nan 8.280 nan 0.000 0.527 194 E N -0.656 119.498 120.200 -0.076 0.000 2.118 194 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 194 E C 2.035 178.580 176.600 -0.092 0.000 0.992 194 E CA 1.721 58.080 56.400 -0.069 0.000 0.804 194 E CB -0.191 29.566 29.700 0.095 0.000 0.741 194 E HN 0.362 nan 8.360 nan 0.000 0.458 195 V N 0.311 120.200 119.914 -0.041 0.000 2.358 195 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 195 V C 2.395 178.437 176.094 -0.086 0.000 1.047 195 V CA 1.334 63.606 62.300 -0.046 0.000 1.035 195 V CB -0.157 31.661 31.823 -0.009 0.000 0.658 195 V HN 0.216 nan 8.190 nan 0.000 0.452 196 V N -0.321 119.553 119.914 -0.067 0.000 2.295 196 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 196 V C 2.726 178.765 176.094 -0.093 0.000 1.049 196 V CA 1.800 64.094 62.300 -0.010 0.000 1.024 196 V CB -0.776 31.095 31.823 0.081 0.000 0.648 196 V HN 0.393 nan 8.190 nan 0.000 0.447 197 R N 0.076 120.393 120.500 -0.305 0.000 2.096 197 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 197 R C 2.288 178.494 176.300 -0.158 0.000 1.127 197 R CA 1.745 57.675 56.100 -0.284 0.000 0.968 197 R CB -0.627 29.404 30.300 -0.449 0.000 0.861 197 R HN 0.669 nan 8.270 nan 0.000 0.440 198 E N 0.403 120.506 120.200 -0.161 0.000 2.110 198 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 198 E C 1.912 178.391 176.600 -0.202 0.000 0.988 198 E CA 1.392 57.708 56.400 -0.141 0.000 0.804 198 E CB -0.225 29.405 29.700 -0.117 0.000 0.745 198 E HN 0.285 nan 8.360 nan 0.000 0.458 199 M N -0.945 118.474 119.600 -0.302 0.000 2.193 199 M HA 0.079 4.559 4.480 -0.001 0.000 0.265 199 M C -0.310 175.539 176.300 -0.751 0.000 1.071 199 M CA 0.949 55.896 55.300 -0.588 0.000 1.140 199 M CB 0.315 32.416 32.600 -0.832 0.000 1.369 199 M HN 0.013 nan 8.290 nan 0.000 0.423 200 F N -0.087 119.808 119.950 -0.091 0.000 2.451 200 F HA 0.396 4.922 4.527 -0.001 0.000 0.367 200 F C -2.129 173.623 175.800 -0.080 0.000 1.100 200 F CA -2.546 55.406 58.000 -0.080 0.000 1.171 200 F CB 0.103 39.059 39.000 -0.072 0.000 1.405 200 F HN -0.043 nan 8.300 nan 0.000 0.482 201 P HA -0.137 nan 4.420 nan 0.000 0.213 201 P C 1.478 178.797 177.300 0.032 0.000 1.170 201 P CA 1.817 64.924 63.100 0.011 0.000 0.902 201 P CB 0.340 32.035 31.700 -0.009 0.000 0.789 202 G N -2.105 106.720 108.800 0.042 0.000 3.519 202 G HA2 0.101 4.061 3.960 -0.001 0.000 0.269 202 G HA3 0.101 4.061 3.960 -0.001 0.000 0.269 202 G C -0.019 174.904 174.900 0.038 0.000 1.028 202 G CA -0.083 45.040 45.100 0.038 0.000 0.809 202 G HN 0.191 nan 8.290 nan 0.000 0.521 203 E N 0.590 120.816 120.200 0.044 0.000 2.392 203 E HA 0.299 4.649 4.350 -0.001 0.000 0.256 203 E C 0.154 176.760 176.600 0.011 0.000 1.145 203 E CA -0.269 56.134 56.400 0.005 0.000 0.929 203 E CB 1.037 30.715 29.700 -0.037 0.000 0.998 203 E HN 0.324 nan 8.360 nan 0.000 0.442 204 E N 2.170 122.358 120.200 -0.019 0.000 2.194 204 E HA 0.143 4.493 4.350 -0.001 0.000 0.284 204 E C -0.980 175.621 176.600 0.002 0.000 1.035 204 E CA -0.299 56.124 56.400 0.037 0.000 0.836 204 E CB 0.391 30.123 29.700 0.054 0.000 1.070 204 E HN 0.342 nan 8.360 nan 0.000 0.401 205 L N 4.796 126.084 121.223 0.108 0.000 2.307 205 L HA 0.428 4.767 4.340 -0.001 0.000 0.282 205 L C -0.627 176.449 176.870 0.342 0.000 1.051 205 L CA -0.899 54.011 54.840 0.117 0.000 0.804 205 L CB 0.693 42.837 42.059 0.142 0.000 1.197 205 L HN 0.545 nan 8.230 nan 0.000 0.431 206 W N 3.518 124.787 121.300 -0.053 0.000 2.632 206 W HA 0.570 5.230 4.660 -0.001 0.000 0.328 206 W C -0.291 176.174 176.519 -0.091 0.000 1.044 206 W CA -1.184 56.121 57.345 -0.067 0.000 1.225 206 W CB 1.715 31.121 29.460 -0.089 0.000 1.396 206 W HN 0.207 nan 8.180 nan 0.000 0.499 207 M N 3.322 123.003 119.600 0.134 0.000 2.181 207 M HA 0.608 5.088 4.480 -0.001 0.000 0.323 207 M C -1.770 174.526 176.300 -0.007 0.000 1.004 207 M CA -0.589 54.761 55.300 0.082 0.000 0.941 207 M CB 1.280 33.974 32.600 0.156 0.000 1.579 207 M HN 0.051 nan 8.290 nan 0.000 0.427 208 V N 5.186 125.057 119.914 -0.073 0.000 2.378 208 V HA 0.964 5.084 4.120 -0.001 0.000 0.288 208 V C 0.322 176.423 176.094 0.010 0.000 1.016 208 V CA -0.315 61.943 62.300 -0.070 0.000 0.840 208 V CB 0.849 32.575 31.823 -0.161 0.000 0.994 208 V HN 0.988 nan 8.190 nan 0.000 0.431 209 G N 2.743 111.546 108.800 0.005 0.000 2.727 209 G HA2 0.579 4.538 3.960 -0.001 0.000 0.289 209 G HA3 0.579 4.538 3.960 -0.001 0.000 0.289 209 G C -0.380 174.511 174.900 -0.015 0.000 1.418 209 G CA 0.039 45.141 45.100 0.002 0.000 0.818 209 G HN 0.564 nan 8.290 nan 0.000 0.486 210 D N -1.472 118.912 120.400 -0.028 0.000 2.469 210 D HA 0.090 4.730 4.640 -0.001 0.000 0.213 210 D C 0.393 176.679 176.300 -0.024 0.000 1.135 210 D CA -0.102 53.880 54.000 -0.030 0.000 0.834 210 D CB 0.900 41.674 40.800 -0.043 0.000 1.009 210 D HN 0.212 nan 8.370 nan 0.000 0.507 211 R N 0.697 121.182 120.500 -0.025 0.000 2.387 211 R HA 0.460 4.799 4.340 -0.001 0.000 0.314 211 R C 0.998 177.287 176.300 -0.020 0.000 0.958 211 R CA -0.520 55.567 56.100 -0.021 0.000 0.846 211 R CB 2.436 32.716 30.300 -0.033 0.000 1.147 211 R HN -0.074 nan 8.270 nan 0.000 0.447 212 L N 1.905 123.131 121.223 0.005 0.000 2.044 212 L HA -0.191 4.149 4.340 -0.001 0.000 0.205 212 L C 1.642 178.470 176.870 -0.070 0.000 1.075 212 L CA 1.871 56.732 54.840 0.034 0.000 0.747 212 L CB -0.267 41.863 42.059 0.119 0.000 0.903 212 L HN 0.733 nan 8.230 nan 0.000 0.435 213 D N -1.751 118.615 120.400 -0.057 0.000 2.264 213 D HA -0.166 4.473 4.640 -0.001 0.000 0.208 213 D C 1.620 177.768 176.300 -0.254 0.000 0.966 213 D CA 1.632 55.530 54.000 -0.169 0.000 0.864 213 D CB -0.075 40.716 40.800 -0.015 0.000 0.933 213 D HN 0.416 nan 8.370 nan 0.000 0.499 214 T N -3.269 111.189 114.554 -0.160 0.000 3.238 214 T HA 0.026 4.376 4.350 -0.001 0.000 0.242 214 T C 1.549 176.205 174.700 -0.073 0.000 0.980 214 T CA 0.194 62.217 62.100 -0.129 0.000 1.235 214 T CB -0.411 68.394 68.868 -0.106 0.000 1.069 214 T HN -0.169 nan 8.240 nan 0.000 0.407 215 D N 1.988 122.361 120.400 -0.044 0.000 2.087 215 D HA -0.053 4.587 4.640 -0.001 0.000 0.192 215 D C 2.199 178.548 176.300 0.082 0.000 0.993 215 D CA 1.124 55.147 54.000 0.037 0.000 0.828 215 D CB -0.190 40.617 40.800 0.013 0.000 0.968 215 D HN 0.259 nan 8.370 nan 0.000 0.448 216 I N 1.345 121.917 120.570 0.003 0.000 2.315 216 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 216 I C 2.564 178.659 176.117 -0.036 0.000 1.117 216 I CA 0.464 61.769 61.300 0.008 0.000 1.404 216 I CB -1.452 36.565 38.000 0.028 0.000 1.071 216 I HN -0.132 nan 8.210 nan 0.000 0.419 217 A N 0.726 123.390 122.820 -0.260 0.000 1.933 217 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 217 A C 2.279 179.804 177.584 -0.100 0.000 1.175 217 A CA 1.334 53.073 52.037 -0.495 0.000 0.628 217 A CB -1.004 17.312 19.000 -1.140 0.000 0.814 217 A HN 0.352 nan 8.150 nan 0.000 0.444 218 F N 1.053 120.926 119.950 -0.128 0.000 2.075 218 F HA -0.090 4.436 4.527 -0.001 0.000 0.297 218 F C 2.574 178.435 175.800 0.101 0.000 1.113 218 F CA 1.099 59.135 58.000 0.060 0.000 1.218 218 F CB -0.796 38.262 39.000 0.096 0.000 0.984 218 F HN 0.253 nan 8.300 nan 0.000 0.472 219 A N 0.535 123.384 122.820 0.048 0.000 1.883 219 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 219 A C 2.243 179.756 177.584 -0.117 0.000 1.186 219 A CA 1.906 53.904 52.037 -0.065 0.000 0.624 219 A CB -0.638 18.368 19.000 0.010 0.000 0.822 219 A HN 0.310 nan 8.150 nan 0.000 0.444 220 K N 0.199 120.547 120.400 -0.086 0.000 2.057 220 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 220 K C 1.806 178.277 176.600 -0.215 0.000 1.049 220 K CA 1.638 57.866 56.287 -0.099 0.000 0.931 220 K CB -0.433 32.064 32.500 -0.005 0.000 0.714 220 K HN 0.576 nan 8.250 nan 0.000 0.440 221 K N -0.430 119.759 120.400 -0.352 0.000 2.148 221 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 221 K C 1.041 177.029 176.600 -1.020 0.000 1.050 221 K CA 0.951 56.829 56.287 -0.682 0.000 0.942 221 K CB -0.029 31.943 32.500 -0.881 0.000 0.724 221 K HN 0.048 nan 8.250 nan 0.000 0.446 222 F N -0.286 119.402 119.950 -0.435 0.000 2.668 222 F HA 0.287 4.814 4.527 -0.001 0.000 0.301 222 F C 0.937 176.461 175.800 -0.459 0.000 1.106 222 F CA -0.368 57.221 58.000 -0.684 0.000 1.289 222 F CB 0.779 38.914 39.000 -1.443 0.000 1.006 222 F HN 0.044 nan 8.300 nan 0.000 0.535 223 G N 1.292 109.984 108.800 -0.180 0.000 2.221 223 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.265 223 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.265 223 G C 0.053 174.950 174.900 -0.005 0.000 1.041 223 G CA -0.008 45.048 45.100 -0.073 0.000 0.807 223 G HN 0.302 nan 8.290 nan 0.000 0.502 224 M N -0.442 119.147 119.600 -0.018 0.000 2.367 224 M HA 0.373 4.852 4.480 -0.001 0.000 0.339 224 M C 0.715 177.025 176.300 0.016 0.000 1.177 224 M CA -0.681 54.653 55.300 0.057 0.000 1.068 224 M CB 1.466 34.100 32.600 0.057 0.000 1.602 224 M HN 0.134 nan 8.290 nan 0.000 0.457 225 K N 1.906 122.321 120.400 0.025 0.000 2.436 225 K HA 0.267 4.586 4.320 -0.001 0.000 0.282 225 K C -0.644 175.868 176.600 -0.146 0.000 1.044 225 K CA -0.125 56.067 56.287 -0.157 0.000 1.028 225 K CB 0.474 32.656 32.500 -0.530 0.000 0.919 225 K HN 0.804 nan 8.250 nan 0.000 0.474 226 A N 6.990 129.730 122.820 -0.134 0.000 2.391 226 A HA 0.324 4.643 4.320 -0.001 0.000 0.316 226 A C -0.295 177.204 177.584 -0.142 0.000 1.381 226 A CA -0.615 51.365 52.037 -0.095 0.000 0.998 226 A CB -0.259 18.709 19.000 -0.053 0.000 1.147 226 A HN 0.755 nan 8.150 nan 0.000 0.545 227 I N 3.054 123.537 120.570 -0.146 0.000 2.339 227 I HA 0.348 4.517 4.170 -0.001 0.000 0.290 227 I C 0.078 176.134 176.117 -0.103 0.000 0.994 227 I CA -0.065 61.129 61.300 -0.176 0.000 1.191 227 I CB 1.591 39.456 38.000 -0.225 0.000 1.343 227 I HN 0.680 nan 8.210 nan 0.000 0.458 228 M N 7.885 127.428 119.600 -0.096 0.000 2.336 228 M HA 0.599 5.079 4.480 -0.001 0.000 0.342 228 M C -0.858 175.408 176.300 -0.056 0.000 1.128 228 M CA -0.742 54.523 55.300 -0.058 0.000 1.016 228 M CB 1.804 34.378 32.600 -0.042 0.000 1.665 228 M HN 0.467 nan 8.290 nan 0.000 0.445 229 V N 3.027 122.920 119.914 -0.034 0.000 2.850 229 V HA 0.461 4.581 4.120 -0.001 0.000 0.315 229 V C 0.100 176.180 176.094 -0.023 0.000 1.064 229 V CA -0.728 61.557 62.300 -0.025 0.000 0.979 229 V CB 1.613 33.434 31.823 -0.004 0.000 1.039 229 V HN 1.027 nan 8.190 nan 0.000 0.452 230 L N 1.427 122.639 121.223 -0.019 0.000 2.628 230 L HA 0.124 4.464 4.340 -0.001 0.000 0.229 230 L C 2.054 178.915 176.870 -0.014 0.000 1.137 230 L CA 0.714 55.545 54.840 -0.016 0.000 0.909 230 L CB -0.163 41.887 42.059 -0.014 0.000 1.137 230 L HN 1.007 nan 8.230 nan 0.000 0.470 231 T N -3.396 111.148 114.554 -0.016 0.000 3.148 231 T HA 0.179 4.529 4.350 -0.001 0.000 0.253 231 T C 1.020 175.702 174.700 -0.029 0.000 1.134 231 T CA 0.395 62.484 62.100 -0.019 0.000 1.051 231 T CB 0.209 69.065 68.868 -0.021 0.000 0.959 231 T HN 0.313 nan 8.240 nan 0.000 0.525 232 G N 0.652 109.433 108.800 -0.031 0.000 3.247 232 G HA2 0.449 4.409 3.960 -0.001 0.000 0.163 232 G HA3 0.449 4.409 3.960 -0.001 0.000 0.163 232 G C 0.751 175.637 174.900 -0.024 0.000 1.206 232 G CA 0.001 45.079 45.100 -0.036 0.000 0.918 232 G HN 0.076 nan 8.290 nan 0.000 0.625 233 V N 0.742 120.642 119.914 -0.023 0.000 2.453 233 V HA 0.043 4.162 4.120 -0.001 0.000 0.247 233 V C 1.484 177.574 176.094 -0.007 0.000 1.048 233 V CA 1.421 63.713 62.300 -0.013 0.000 1.049 233 V CB -0.287 31.529 31.823 -0.012 0.000 0.672 233 V HN 0.366 nan 8.190 nan 0.000 0.457 234 S N 0.357 116.052 115.700 -0.008 0.000 2.632 234 S HA 0.564 5.033 4.470 -0.001 0.000 0.271 234 S C 0.089 174.686 174.600 -0.005 0.000 1.260 234 S CA -0.307 57.892 58.200 -0.002 0.000 1.010 234 S CB 1.525 64.726 63.200 0.001 0.000 0.965 234 S HN 0.661 nan 8.310 nan 0.000 0.534 235 S N 1.267 116.966 115.700 -0.003 0.000 2.667 235 S HA 0.502 4.972 4.470 -0.001 0.000 0.292 235 S C 0.740 175.335 174.600 -0.007 0.000 1.126 235 S CA -0.896 57.301 58.200 -0.006 0.000 0.881 235 S CB 0.447 63.645 63.200 -0.004 0.000 1.132 235 S HN 0.356 nan 8.310 nan 0.000 0.492 236 L N 1.085 122.302 121.223 -0.010 0.000 2.081 236 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 236 L C 2.368 179.232 176.870 -0.010 0.000 1.080 236 L CA 2.141 56.973 54.840 -0.013 0.000 0.754 236 L CB -1.773 40.277 42.059 -0.015 0.000 0.893 236 L HN 0.831 nan 8.230 nan 0.000 0.433 237 E N -0.311 119.885 120.200 -0.008 0.000 2.077 237 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 237 E C 1.781 178.378 176.600 -0.004 0.000 0.989 237 E CA 1.292 57.688 56.400 -0.006 0.000 0.800 237 E CB -0.206 29.491 29.700 -0.005 0.000 0.746 237 E HN 0.455 nan 8.360 nan 0.000 0.452 238 D N 0.525 120.926 120.400 0.001 0.000 2.178 238 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 238 D C 1.957 178.262 176.300 0.009 0.000 0.980 238 D CA 0.729 54.733 54.000 0.007 0.000 0.842 238 D CB -0.178 40.631 40.800 0.014 0.000 0.948 238 D HN 0.234 nan 8.370 nan 0.000 0.472 239 I N 1.027 121.600 120.570 0.004 0.000 2.151 239 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 239 I C 2.317 178.427 176.117 -0.012 0.000 1.080 239 I CA 1.401 62.702 61.300 0.001 0.000 1.339 239 I CB -0.219 37.777 38.000 -0.008 0.000 1.039 239 I HN -0.036 nan 8.210 nan 0.000 0.409 240 K N 1.001 121.391 120.400 -0.017 0.000 2.097 240 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 240 K C 1.594 178.175 176.600 -0.032 0.000 1.049 240 K CA 1.368 57.640 56.287 -0.025 0.000 0.933 240 K CB -0.073 32.414 32.500 -0.021 0.000 0.717 240 K HN 0.341 nan 8.250 nan 0.000 0.442 241 K N 0.246 120.631 120.400 -0.025 0.000 2.476 241 K HA 0.095 4.414 4.320 -0.001 0.000 0.196 241 K C 0.197 176.773 176.600 -0.040 0.000 1.025 241 K CA -0.104 56.166 56.287 -0.029 0.000 1.138 241 K CB 0.837 33.328 32.500 -0.016 0.000 0.860 241 K HN -0.130 nan 8.250 nan 0.000 0.515 242 S N 1.027 116.699 115.700 -0.047 0.000 2.472 242 S HA 0.065 4.534 4.470 -0.001 0.000 0.303 242 S C 0.790 175.275 174.600 -0.192 0.000 1.099 242 S CA -0.837 57.318 58.200 -0.074 0.000 1.077 242 S CB 1.534 64.751 63.200 0.029 0.000 1.031 242 S HN 0.388 nan 8.310 nan 0.000 0.487 243 E N 3.043 122.990 120.200 -0.422 0.000 2.338 243 E HA -0.102 4.248 4.350 -0.001 0.000 0.197 243 E C -0.847 175.369 176.600 -0.640 0.000 1.007 243 E CA 0.912 56.962 56.400 -0.583 0.000 0.849 243 E CB 0.017 29.252 29.700 -0.776 0.000 0.774 243 E HN 0.715 nan 8.360 nan 0.000 0.506 244 Y N 0.749 121.032 120.300 -0.029 0.000 2.326 244 Y HA 0.447 4.996 4.550 -0.001 0.000 0.337 244 Y C -0.387 175.492 175.900 -0.034 0.000 1.023 244 Y CA -1.051 57.029 58.100 -0.032 0.000 1.143 244 Y CB 1.195 39.642 38.460 -0.022 0.000 1.183 244 Y HN -0.250 nan 8.280 nan 0.000 0.485 245 K N 5.041 125.479 120.400 0.063 0.000 2.358 245 K HA 0.476 4.796 4.320 -0.001 0.000 0.260 245 K C -2.846 173.756 176.600 0.003 0.000 0.956 245 K CA -2.423 53.872 56.287 0.014 0.000 0.834 245 K CB 1.269 33.756 32.500 -0.022 0.000 1.102 245 K HN 0.255 nan 8.250 nan 0.000 0.431 246 P HA 0.096 nan 4.420 nan 0.000 0.271 246 P C -0.170 177.087 177.300 -0.072 0.000 1.218 246 P CA -0.162 62.912 63.100 -0.044 0.000 0.780 246 P CB 0.748 32.417 31.700 -0.052 0.000 0.901 247 D N 0.779 121.116 120.400 -0.105 0.000 2.289 247 D HA 0.063 4.703 4.640 -0.001 0.000 0.207 247 D C 0.366 176.573 176.300 -0.156 0.000 0.966 247 D CA 1.134 55.060 54.000 -0.123 0.000 0.868 247 D CB 0.240 40.949 40.800 -0.151 0.000 0.943 247 D HN 0.129 nan 8.370 nan 0.000 0.514 248 L N 0.128 121.234 121.223 -0.194 0.000 2.505 248 L HA 0.336 4.676 4.340 -0.001 0.000 0.259 248 L C -1.737 175.010 176.870 -0.205 0.000 0.952 248 L CA -0.681 54.013 54.840 -0.242 0.000 0.840 248 L CB 2.492 44.294 42.059 -0.429 0.000 1.358 248 L HN -0.356 nan 8.230 nan 0.000 0.409 249 V N 5.444 125.255 119.914 -0.171 0.000 2.487 249 V HA 0.618 4.738 4.120 -0.001 0.000 0.298 249 V C -0.372 175.645 176.094 -0.129 0.000 1.028 249 V CA -0.447 61.778 62.300 -0.125 0.000 0.860 249 V CB 1.607 33.383 31.823 -0.080 0.000 0.991 249 V HN 0.650 nan 8.190 nan 0.000 0.427 250 L N 5.268 126.425 121.223 -0.110 0.000 2.354 250 L HA 0.495 4.835 4.340 -0.001 0.000 0.264 250 L C -1.878 174.968 176.870 -0.040 0.000 1.008 250 L CA -1.780 53.008 54.840 -0.086 0.000 0.819 250 L CB 2.776 44.772 42.059 -0.105 0.000 1.339 250 L HN 0.325 nan 8.230 nan 0.000 0.420 251 P HA -0.101 nan 4.420 nan 0.000 0.215 251 P C -0.067 177.241 177.300 0.014 0.000 1.153 251 P CA 0.925 64.027 63.100 0.003 0.000 0.853 251 P CB 0.281 31.993 31.700 0.020 0.000 0.788 252 S N -3.632 112.087 115.700 0.032 0.000 2.636 252 S HA 0.209 4.679 4.470 -0.001 0.000 0.268 252 S C 0.740 175.385 174.600 0.075 0.000 1.159 252 S CA -0.199 58.031 58.200 0.050 0.000 0.815 252 S CB 0.656 63.896 63.200 0.068 0.000 1.130 252 S HN -0.094 nan 8.310 nan 0.000 0.471 253 V N -0.735 119.237 119.914 0.097 0.000 2.913 253 V HA 0.011 4.131 4.120 -0.001 0.000 0.260 253 V C 1.881 178.060 176.094 0.143 0.000 1.098 253 V CA 1.892 64.279 62.300 0.145 0.000 1.121 253 V CB -1.760 30.157 31.823 0.158 0.000 0.714 253 V HN 0.873 nan 8.190 nan 0.000 0.487 254 Y N 2.440 122.748 120.300 0.014 0.000 2.224 254 Y HA -0.111 4.439 4.550 -0.001 0.000 0.289 254 Y C 2.263 178.161 175.900 -0.002 0.000 1.146 254 Y CA 2.183 60.281 58.100 -0.003 0.000 1.182 254 Y CB -0.259 38.191 38.460 -0.017 0.000 0.983 254 Y HN 0.327 nan 8.280 nan 0.000 0.524 255 E N 0.269 120.423 120.200 -0.077 0.000 2.409 255 E HA -0.115 4.235 4.350 -0.001 0.000 0.198 255 E C 2.060 178.605 176.600 -0.091 0.000 1.024 255 E CA 0.575 56.891 56.400 -0.140 0.000 0.861 255 E CB -0.430 29.252 29.700 -0.030 0.000 0.788 255 E HN 0.529 nan 8.360 nan 0.000 0.521 256 L N -0.027 121.182 121.223 -0.023 0.000 2.201 256 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 256 L C 1.874 178.787 176.870 0.071 0.000 1.105 256 L CA 0.659 55.568 54.840 0.114 0.000 0.775 256 L CB -0.202 41.992 42.059 0.224 0.000 0.913 256 L HN 0.247 nan 8.230 nan 0.000 0.440 257 I N -0.292 120.159 120.570 -0.199 0.000 2.142 257 I HA -0.311 3.859 4.170 -0.001 0.000 0.240 257 I C 1.954 177.836 176.117 -0.392 0.000 1.078 257 I CA 1.399 62.390 61.300 -0.515 0.000 1.343 257 I CB -0.342 37.192 38.000 -0.777 0.000 1.046 257 I HN 0.210 nan 8.210 nan 0.000 0.405 258 D N -0.290 119.940 120.400 -0.283 0.000 2.219 258 D HA -0.188 4.452 4.640 -0.001 0.000 0.205 258 D C 1.866 178.154 176.300 -0.020 0.000 0.970 258 D CA 0.926 54.833 54.000 -0.155 0.000 0.851 258 D CB -0.201 40.520 40.800 -0.132 0.000 0.943 258 D HN 0.331 nan 8.370 nan 0.000 0.488 259 Y N 1.079 121.337 120.300 -0.069 0.000 2.181 259 Y HA -0.112 4.437 4.550 -0.000 0.000 0.288 259 Y C 2.001 177.950 175.900 0.081 0.000 1.146 259 Y CA 1.269 59.370 58.100 0.003 0.000 1.164 259 Y CB -0.331 38.136 38.460 0.012 0.000 0.982 259 Y HN -0.079 nan 8.280 nan 0.000 0.515 260 L N -0.087 121.220 121.223 0.140 0.000 2.141 260 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 260 L C 2.278 179.205 176.870 0.096 0.000 1.094 260 L CA 1.425 56.368 54.840 0.171 0.000 0.763 260 L CB -0.362 41.934 42.059 0.395 0.000 0.908 260 L HN 0.110 nan 8.230 nan 0.000 0.437 261 K N -0.732 119.700 120.400 0.054 0.000 2.296 261 K HA -0.054 4.266 4.320 -0.001 0.000 0.200 261 K C 1.582 178.177 176.600 -0.008 0.000 1.048 261 K CA 1.533 57.849 56.287 0.049 0.000 0.966 261 K CB -0.018 32.479 32.500 -0.005 0.000 0.754 261 K HN 0.373 nan 8.250 nan 0.000 0.466 262 T N -0.404 114.113 114.554 -0.061 0.000 3.186 262 T HA 0.262 4.611 4.350 -0.001 0.000 0.257 262 T C 0.383 175.007 174.700 -0.125 0.000 1.029 262 T CA -0.407 61.648 62.100 -0.075 0.000 0.916 262 T CB -0.593 68.236 68.868 -0.064 0.000 1.041 262 T HN 0.180 nan 8.240 nan 0.000 0.562 263 L N 0.000 121.135 121.223 -0.146 0.000 2.949 263 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 263 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 263 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502