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 1gy8_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHMRVLVCGG AGYIGSHFVR ALLRDTNHSV VIVDSLVGTH GKSDHVETRE DATA SEQUENCE NVARKLQQSD GPKPPWADRY AALEVGDVRN EDFLNGVFTR HGPIDAVVHM DATA SEQUENCE CAFLAVGESV RDPLKYYDNN VVGILRLLQA MLLHKCDKII FSSSAAIFGN DATA SEQUENCE PTMXXXXXNA EPIDINAKKS PESPYGESKL IAERMIRDCA EAYGIKGICL DATA SEQUENCE RYFNACGAHE DGDIGEHYQG STHLIPIILG RVMSDIAPDX XXXXXXXAST DATA SEQUENCE DKRMPIFGTD YPTPDGTCVR DYVHVCDLAS AHILALDYVE KLGPNDKSKY DATA SEQUENCE FSVFNLGTSR GYSVREVIEV ARKTTGHPIP VRECGRREGD PAYLVAASDK DATA SEQUENCE AREVLGWKPK YDTLEAIMET SWKFQRTHPN GYA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.678 174.600 0.131 0.000 1.055 -1 S CA 0.000 58.240 58.200 0.066 0.000 1.107 -1 S CB 0.000 63.251 63.200 0.085 0.000 0.593 0 H N 3.650 122.746 119.070 0.044 0.000 3.134 0 H HA 0.312 4.868 4.556 -0.000 0.000 0.326 0 H C -0.419 175.039 175.328 0.217 0.000 1.017 0 H CA 1.175 57.294 56.048 0.120 0.000 1.359 0 H CB 0.438 30.231 29.762 0.051 0.000 1.300 0 H HN 0.835 nan 8.280 nan 0.000 0.596 1 M N 4.659 124.147 119.600 -0.186 0.000 2.365 1 M HA 0.216 4.696 4.480 -0.000 0.000 0.288 1 M C -1.261 174.831 176.300 -0.347 0.000 1.152 1 M CA -0.770 54.460 55.300 -0.116 0.000 0.948 1 M CB 1.712 34.210 32.600 -0.171 0.000 1.729 1 M HN 0.631 nan 8.290 nan 0.000 0.487 2 R N 3.172 123.606 120.500 -0.110 0.000 2.216 2 R HA 0.633 4.973 4.340 -0.000 0.000 0.332 2 R C -1.888 174.336 176.300 -0.127 0.000 1.056 2 R CA -0.242 55.808 56.100 -0.083 0.000 0.901 2 R CB 0.751 31.079 30.300 0.047 0.000 1.039 2 R HN 0.539 nan 8.270 nan 0.000 0.456 3 V N 6.427 126.244 119.914 -0.161 0.000 2.398 3 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 3 V C -0.636 175.381 176.094 -0.129 0.000 1.026 3 V CA -0.967 61.252 62.300 -0.136 0.000 0.868 3 V CB 1.391 33.132 31.823 -0.137 0.000 0.982 3 V HN 0.594 nan 8.190 nan 0.000 0.443 4 L N 6.874 128.021 121.223 -0.126 0.000 2.257 4 L HA 0.552 4.892 4.340 -0.000 0.000 0.290 4 L C -0.292 176.548 176.870 -0.050 0.000 1.044 4 L CA 0.198 54.936 54.840 -0.170 0.000 0.810 4 L CB 1.409 43.278 42.059 -0.316 0.000 1.193 4 L HN 0.464 nan 8.230 nan 0.000 0.425 5 V N 5.233 125.125 119.914 -0.036 0.000 2.294 5 V HA 0.236 4.356 4.120 -0.000 0.000 0.272 5 V C -0.035 176.065 176.094 0.011 0.000 1.027 5 V CA -0.637 61.692 62.300 0.048 0.000 0.823 5 V CB 0.566 32.440 31.823 0.086 0.000 1.030 5 V HN 0.842 nan 8.190 nan 0.000 0.457 6 C N 3.991 123.299 119.300 0.013 0.000 2.576 6 C HA 0.564 5.024 4.460 -0.000 0.000 0.401 6 C C 1.592 176.535 174.990 -0.078 0.000 1.314 6 C CA 0.537 59.535 59.018 -0.033 0.000 1.855 6 C CB -0.373 27.331 27.740 -0.060 0.000 2.537 6 C HN 1.292 nan 8.230 nan 0.000 0.578 7 G N 2.830 111.597 108.800 -0.055 0.000 2.143 7 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.248 7 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.248 7 G C 0.908 175.810 174.900 0.004 0.000 0.991 7 G CA 0.431 45.505 45.100 -0.044 0.000 0.689 7 G HN 1.224 nan 8.290 nan 0.000 0.522 8 G N -0.073 108.733 108.800 0.010 0.000 2.559 8 G HA2 0.286 4.246 3.960 -0.000 0.000 0.216 8 G HA3 0.286 4.246 3.960 -0.000 0.000 0.216 8 G C 1.563 176.477 174.900 0.023 0.000 1.126 8 G CA 1.770 46.883 45.100 0.023 0.000 0.778 8 G HN 1.591 nan 8.290 nan 0.000 0.543 9 A N 0.111 122.956 122.820 0.041 0.000 2.251 9 A HA 0.563 4.883 4.320 -0.000 0.000 0.209 9 A C 1.587 179.319 177.584 0.247 0.000 1.187 9 A CA 0.693 52.791 52.037 0.103 0.000 0.823 9 A CB -0.117 18.923 19.000 0.067 0.000 0.846 9 A HN 0.466 nan 8.150 nan 0.000 0.486 10 G N -2.104 106.786 108.800 0.150 0.000 2.553 10 G HA2 0.264 4.223 3.960 -0.000 0.000 0.278 10 G HA3 0.264 4.223 3.960 -0.000 0.000 0.278 10 G C 0.679 175.702 174.900 0.205 0.000 1.349 10 G CA 0.124 45.320 45.100 0.161 0.000 1.037 10 G HN 0.239 nan 8.290 nan 0.000 0.508 11 Y N -0.133 120.203 120.300 0.060 0.000 2.049 11 Y HA -0.142 4.408 4.550 -0.000 0.000 0.277 11 Y C 2.580 178.547 175.900 0.111 0.000 1.143 11 Y CA 1.879 60.014 58.100 0.058 0.000 1.115 11 Y CB -0.410 38.041 38.460 -0.015 0.000 0.975 11 Y HN 0.260 nan 8.280 nan 0.000 0.487 12 I N -0.045 120.397 120.570 -0.212 0.000 2.353 12 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 12 I C 2.633 178.686 176.117 -0.107 0.000 1.119 12 I CA 1.124 62.212 61.300 -0.354 0.000 1.417 12 I CB -1.036 36.769 38.000 -0.326 0.000 1.078 12 I HN 0.380 nan 8.210 nan 0.000 0.421 13 G N 0.365 109.163 108.800 -0.004 0.000 2.418 13 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 13 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 13 G C 1.764 176.694 174.900 0.050 0.000 1.158 13 G CA 0.932 46.066 45.100 0.056 0.000 0.771 13 G HN 0.341 nan 8.290 nan 0.000 0.545 14 S N 0.169 115.895 115.700 0.043 0.000 2.382 14 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 14 S C 2.037 176.545 174.600 -0.153 0.000 1.027 14 S CA 1.404 59.580 58.200 -0.040 0.000 0.991 14 S CB -0.343 62.864 63.200 0.013 0.000 0.823 14 S HN 0.606 nan 8.310 nan 0.000 0.469 15 H N -0.513 118.502 119.070 -0.091 0.000 2.428 15 H HA 0.089 4.645 4.556 -0.000 0.000 0.296 15 H C 1.718 177.023 175.328 -0.038 0.000 1.062 15 H CA 1.250 57.252 56.048 -0.078 0.000 1.350 15 H CB -0.218 29.469 29.762 -0.126 0.000 1.403 15 H HN 0.395 nan 8.280 nan 0.000 0.533 16 F N 0.622 120.505 119.950 -0.112 0.000 2.163 16 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 16 F C 2.010 177.735 175.800 -0.124 0.000 1.094 16 F CA 0.700 58.597 58.000 -0.171 0.000 1.290 16 F CB -0.736 38.075 39.000 -0.316 0.000 1.017 16 F HN -0.077 nan 8.300 nan 0.000 0.483 17 V N 1.428 121.134 119.914 -0.347 0.000 2.287 17 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 17 V C 2.676 178.560 176.094 -0.350 0.000 1.053 17 V CA 2.334 64.376 62.300 -0.431 0.000 1.027 17 V CB -0.851 30.823 31.823 -0.249 0.000 0.646 17 V HN 0.354 nan 8.190 nan 0.000 0.447 18 R N 0.288 120.620 120.500 -0.280 0.000 2.105 18 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 18 R C 2.219 178.354 176.300 -0.274 0.000 1.135 18 R CA 1.758 57.678 56.100 -0.301 0.000 0.967 18 R CB -0.444 29.633 30.300 -0.371 0.000 0.861 18 R HN 0.487 nan 8.270 nan 0.000 0.442 19 A N 0.823 123.525 122.820 -0.197 0.000 1.930 19 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 19 A C 2.161 179.642 177.584 -0.172 0.000 1.175 19 A CA 1.001 52.964 52.037 -0.124 0.000 0.627 19 A CB -0.399 18.607 19.000 0.011 0.000 0.815 19 A HN 0.351 nan 8.150 nan 0.000 0.443 20 L N -0.642 120.397 121.223 -0.307 0.000 2.027 20 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 20 L C 2.517 179.269 176.870 -0.197 0.000 1.074 20 L CA 1.080 55.752 54.840 -0.280 0.000 0.745 20 L CB -0.484 41.291 42.059 -0.473 0.000 0.898 20 L HN 0.378 nan 8.230 nan 0.000 0.433 21 L N -0.761 120.333 121.223 -0.215 0.000 2.141 21 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 21 L C 2.610 179.414 176.870 -0.110 0.000 1.094 21 L CA 1.246 55.995 54.840 -0.152 0.000 0.763 21 L CB -0.376 41.594 42.059 -0.148 0.000 0.908 21 L HN 0.253 nan 8.230 nan 0.000 0.437 22 R N -0.800 119.582 120.500 -0.196 0.000 2.206 22 R HA 0.019 4.359 4.340 -0.000 0.000 0.198 22 R C 0.715 176.960 176.300 -0.092 0.000 0.986 22 R CA 0.497 56.465 56.100 -0.219 0.000 1.029 22 R CB 0.216 30.139 30.300 -0.629 0.000 0.966 22 R HN 0.270 nan 8.270 nan 0.000 0.487 23 D N 0.201 120.546 120.400 -0.091 0.000 2.433 23 D HA 0.029 4.668 4.640 -0.000 0.000 0.211 23 D C 0.518 176.784 176.300 -0.057 0.000 1.114 23 D CA 0.524 54.498 54.000 -0.043 0.000 0.837 23 D CB 1.009 41.796 40.800 -0.022 0.000 0.984 23 D HN 0.190 nan 8.370 nan 0.000 0.505 24 T N -2.708 111.785 114.554 -0.101 0.000 2.812 24 T HA 0.394 4.744 4.350 -0.000 0.000 0.294 24 T C -0.128 174.449 174.700 -0.206 0.000 1.159 24 T CA -0.781 61.198 62.100 -0.201 0.000 1.008 24 T CB 1.450 70.141 68.868 -0.295 0.000 1.289 24 T HN -0.277 nan 8.240 nan 0.000 0.514 25 N N -0.455 118.059 118.700 -0.310 0.000 2.234 25 N HA 0.177 4.917 4.740 -0.000 0.000 0.227 25 N C -0.383 175.020 175.510 -0.178 0.000 1.151 25 N CA -0.428 52.523 53.050 -0.165 0.000 0.865 25 N CB 0.086 38.529 38.487 -0.074 0.000 1.066 25 N HN 0.486 nan 8.380 nan 0.000 0.515 26 H N 0.316 119.271 119.070 -0.192 0.000 2.771 26 H HA 0.159 4.715 4.556 -0.000 0.000 0.364 26 H C 0.258 175.390 175.328 -0.327 0.000 1.133 26 H CA 0.280 56.098 56.048 -0.384 0.000 1.423 26 H CB 0.789 30.390 29.762 -0.268 0.000 1.425 26 H HN -0.016 nan 8.280 nan 0.000 0.606 27 S N 1.362 116.906 115.700 -0.261 0.000 2.525 27 S HA 0.321 4.791 4.470 -0.000 0.000 0.278 27 S C -0.014 174.512 174.600 -0.124 0.000 1.234 27 S CA -0.797 57.351 58.200 -0.086 0.000 1.058 27 S CB 0.929 64.187 63.200 0.096 0.000 0.983 27 S HN 0.287 nan 8.310 nan 0.000 0.495 28 V N 3.905 123.735 119.914 -0.139 0.000 2.448 28 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 28 V C -0.519 175.477 176.094 -0.163 0.000 1.025 28 V CA -0.669 61.535 62.300 -0.160 0.000 0.859 28 V CB 1.660 33.371 31.823 -0.187 0.000 0.988 28 V HN 0.651 nan 8.190 nan 0.000 0.431 29 V N 6.178 125.973 119.914 -0.198 0.000 2.444 29 V HA 0.527 4.646 4.120 -0.000 0.000 0.294 29 V C -0.258 175.701 176.094 -0.224 0.000 1.022 29 V CA -0.411 61.715 62.300 -0.289 0.000 0.850 29 V CB 1.774 33.323 31.823 -0.456 0.000 0.992 29 V HN 0.690 nan 8.190 nan 0.000 0.426 30 I N 4.654 125.116 120.570 -0.181 0.000 2.359 30 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 30 I C -0.609 175.462 176.117 -0.077 0.000 0.987 30 I CA -0.774 60.461 61.300 -0.109 0.000 1.225 30 I CB 2.025 39.975 38.000 -0.082 0.000 1.366 30 I HN 0.279 nan 8.210 nan 0.000 0.466 31 V N 5.530 125.427 119.914 -0.029 0.000 2.407 31 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 31 V C -0.671 175.467 176.094 0.073 0.000 1.018 31 V CA -0.385 61.957 62.300 0.069 0.000 0.842 31 V CB 1.697 33.567 31.823 0.078 0.000 0.996 31 V HN 0.695 nan 8.190 nan 0.000 0.426 32 D N 2.313 122.761 120.400 0.080 0.000 2.837 32 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 32 D C 0.703 177.002 176.300 -0.000 0.000 1.236 32 D CA -0.045 53.972 54.000 0.028 0.000 0.838 32 D CB 2.801 43.611 40.800 0.016 0.000 1.647 32 D HN 0.476 nan 8.370 nan 0.000 0.486 33 S N 2.283 117.965 115.700 -0.030 0.000 2.528 33 S HA 0.073 4.543 4.470 -0.000 0.000 0.219 33 S C 1.545 176.129 174.600 -0.026 0.000 0.985 33 S CA 0.056 58.218 58.200 -0.064 0.000 0.914 33 S CB -0.196 62.964 63.200 -0.067 0.000 0.776 33 S HN 0.660 nan 8.310 nan 0.000 0.526 34 L N -0.435 120.790 121.223 0.003 0.000 4.496 34 L HA -0.173 4.166 4.340 -0.000 0.000 0.419 34 L C 1.348 178.236 176.870 0.030 0.000 1.139 34 L CA 0.404 55.263 54.840 0.031 0.000 0.975 34 L CB -2.300 39.780 42.059 0.035 0.000 2.099 34 L HN 0.368 nan 8.230 nan 0.000 0.818 35 V N 0.220 120.152 119.914 0.031 0.000 2.667 35 V HA -0.023 4.096 4.120 -0.000 0.000 0.252 35 V C 1.961 178.082 176.094 0.045 0.000 1.065 35 V CA 2.450 64.787 62.300 0.061 0.000 1.083 35 V CB 0.313 32.212 31.823 0.127 0.000 0.692 35 V HN 0.546 nan 8.190 nan 0.000 0.468 36 G N -0.800 108.016 108.800 0.027 0.000 3.233 36 G HA2 0.102 4.062 3.960 -0.000 0.000 0.234 36 G HA3 0.102 4.062 3.960 -0.000 0.000 0.234 36 G C 0.920 175.756 174.900 -0.107 0.000 1.137 36 G CA 0.817 45.909 45.100 -0.013 0.000 0.763 36 G HN 0.631 nan 8.290 nan 0.000 0.549 37 T N -3.414 111.085 114.554 -0.091 0.000 3.339 37 T HA 0.200 4.550 4.350 -0.000 0.000 0.292 37 T C 0.712 175.416 174.700 0.006 0.000 1.012 37 T CA -0.312 61.758 62.100 -0.050 0.000 0.937 37 T CB -0.386 68.570 68.868 0.147 0.000 1.164 37 T HN 0.345 nan 8.240 nan 0.000 0.509 38 H N 0.882 120.004 119.070 0.087 0.000 2.899 38 H HA -0.208 4.347 4.556 -0.000 0.000 0.282 38 H C 1.609 176.976 175.328 0.065 0.000 1.198 38 H CA 1.149 57.237 56.048 0.068 0.000 1.140 38 H CB -1.928 27.872 29.762 0.063 0.000 1.317 38 H HN 1.109 nan 8.280 nan 0.000 0.375 39 G N -0.223 108.650 108.800 0.122 0.000 2.155 39 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 39 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 39 G C 0.233 175.192 174.900 0.098 0.000 0.983 39 G CA 1.002 46.157 45.100 0.091 0.000 0.676 39 G HN 0.567 nan 8.290 nan 0.000 0.528 40 K N -0.446 120.040 120.400 0.143 0.000 2.281 40 K HA 0.695 5.014 4.320 -0.000 0.000 0.242 40 K C 0.558 177.253 176.600 0.158 0.000 0.971 40 K CA -0.199 56.170 56.287 0.138 0.000 0.834 40 K CB 1.799 34.399 32.500 0.167 0.000 1.181 40 K HN 0.391 nan 8.250 nan 0.000 0.435 41 S N -0.753 114.988 115.700 0.068 0.000 3.073 41 S HA 0.085 4.555 4.470 -0.000 0.000 0.252 41 S C -0.027 174.456 174.600 -0.195 0.000 0.953 41 S CA -0.505 57.639 58.200 -0.094 0.000 1.105 41 S CB -0.008 63.119 63.200 -0.121 0.000 1.070 41 S HN 0.527 nan 8.310 nan 0.000 0.574 42 D N 2.757 123.135 120.400 -0.036 0.000 2.221 42 D HA -0.172 4.467 4.640 -0.000 0.000 0.204 42 D C 1.796 178.005 176.300 -0.152 0.000 0.982 42 D CA 1.509 55.474 54.000 -0.057 0.000 0.857 42 D CB -0.322 40.497 40.800 0.031 0.000 0.934 42 D HN 0.840 nan 8.370 nan 0.000 0.475 43 H N 0.096 118.963 119.070 -0.338 0.000 2.535 43 H HA 0.094 4.650 4.556 -0.000 0.000 0.273 43 H C 0.713 175.867 175.328 -0.290 0.000 0.983 43 H CA -0.018 55.742 56.048 -0.480 0.000 1.238 43 H CB -0.563 28.507 29.762 -1.153 0.000 1.412 43 H HN -0.136 nan 8.280 nan 0.000 0.562 44 V N 2.983 122.403 119.914 -0.823 0.000 2.655 44 V HA -0.066 4.053 4.120 -0.000 0.000 0.300 44 V C 0.669 176.609 176.094 -0.256 0.000 1.044 44 V CA 0.111 62.103 62.300 -0.514 0.000 1.095 44 V CB 0.902 32.461 31.823 -0.440 0.000 0.952 44 V HN 0.397 nan 8.190 nan 0.000 0.485 45 E N 3.380 123.474 120.200 -0.176 0.000 2.148 45 E HA 0.098 4.448 4.350 -0.000 0.000 0.308 45 E C 0.695 177.284 176.600 -0.019 0.000 1.278 45 E CA -0.191 56.157 56.400 -0.087 0.000 1.368 45 E CB -0.140 29.513 29.700 -0.077 0.000 1.229 45 E HN 0.913 nan 8.360 nan 0.000 0.494 46 T N -1.693 112.832 114.554 -0.049 0.000 2.771 46 T HA 0.101 4.451 4.350 -0.000 0.000 0.290 46 T C 1.404 176.052 174.700 -0.086 0.000 1.005 46 T CA -0.655 61.430 62.100 -0.024 0.000 0.944 46 T CB 1.077 69.901 68.868 -0.074 0.000 1.147 46 T HN 0.411 nan 8.240 nan 0.000 0.534 47 R N 0.421 120.736 120.500 -0.309 0.000 2.090 47 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 47 R C 1.683 177.823 176.300 -0.267 0.000 1.110 47 R CA 1.316 57.077 56.100 -0.565 0.000 0.973 47 R CB -0.624 29.044 30.300 -1.053 0.000 0.869 47 R HN 0.655 nan 8.270 nan 0.000 0.440 48 E N 1.385 121.474 120.200 -0.186 0.000 2.150 48 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 48 E C 1.318 177.869 176.600 -0.082 0.000 0.985 48 E CA 1.572 57.902 56.400 -0.116 0.000 0.814 48 E CB -0.231 29.416 29.700 -0.089 0.000 0.752 48 E HN 0.591 nan 8.360 nan 0.000 0.466 49 N N -0.273 118.379 118.700 -0.079 0.000 2.290 49 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 49 N C 1.544 177.035 175.510 -0.031 0.000 1.016 49 N CA 0.607 53.624 53.050 -0.056 0.000 0.871 49 N CB 0.239 38.680 38.487 -0.076 0.000 0.987 49 N HN -0.069 nan 8.380 nan 0.000 0.431 50 V N 1.481 121.380 119.914 -0.026 0.000 2.358 50 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 50 V C 2.342 178.438 176.094 0.003 0.000 1.047 50 V CA 1.814 64.125 62.300 0.018 0.000 1.035 50 V CB -0.722 31.140 31.823 0.066 0.000 0.658 50 V HN 0.312 nan 8.190 nan 0.000 0.452 51 A N 0.430 123.230 122.820 -0.034 0.000 1.858 51 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 51 A C 2.357 179.928 177.584 -0.023 0.000 1.190 51 A CA 2.128 54.144 52.037 -0.035 0.000 0.617 51 A CB -0.590 18.371 19.000 -0.065 0.000 0.827 51 A HN 0.490 nan 8.150 nan 0.000 0.443 52 R N 0.164 120.648 120.500 -0.026 0.000 2.105 52 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 52 R C 2.214 178.512 176.300 -0.003 0.000 1.135 52 R CA 2.066 58.157 56.100 -0.016 0.000 0.967 52 R CB -0.262 30.027 30.300 -0.018 0.000 0.861 52 R HN 0.584 nan 8.270 nan 0.000 0.442 53 K N -0.136 120.267 120.400 0.005 0.000 2.062 53 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 53 K C 1.851 178.463 176.600 0.019 0.000 1.051 53 K CA 1.057 57.357 56.287 0.021 0.000 0.941 53 K CB -0.095 32.428 32.500 0.038 0.000 0.719 53 K HN 0.168 nan 8.250 nan 0.000 0.440 54 L N 2.026 123.256 121.223 0.012 0.000 2.131 54 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 54 L C 1.930 178.796 176.870 -0.006 0.000 1.092 54 L CA 1.713 56.554 54.840 0.002 0.000 0.759 54 L CB -0.460 41.598 42.059 -0.002 0.000 0.903 54 L HN 0.280 nan 8.230 nan 0.000 0.435 55 Q N -1.493 118.304 119.800 -0.006 0.000 2.444 55 Q HA -0.086 4.254 4.340 -0.000 0.000 0.206 55 Q C 1.567 177.564 176.000 -0.005 0.000 0.948 55 Q CA 0.358 56.156 55.803 -0.008 0.000 0.946 55 Q CB 0.114 28.846 28.738 -0.011 0.000 1.027 55 Q HN 0.628 nan 8.270 nan 0.000 0.513 56 Q N -0.081 119.719 119.800 0.000 0.000 2.392 56 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 56 Q C 0.027 176.029 176.000 0.003 0.000 0.917 56 Q CA 0.203 56.008 55.803 0.003 0.000 0.939 56 Q CB 0.816 29.559 28.738 0.010 0.000 1.063 56 Q HN 0.121 nan 8.270 nan 0.000 0.516 57 S N -0.705 114.995 115.700 0.000 0.000 2.540 57 S HA 0.405 4.875 4.470 -0.000 0.000 0.275 57 S C -1.072 173.521 174.600 -0.011 0.000 1.123 57 S CA -1.071 57.128 58.200 -0.002 0.000 0.907 57 S CB 2.587 65.789 63.200 0.003 0.000 1.081 57 S HN -0.009 nan 8.310 nan 0.000 0.476 58 D N 0.710 121.103 120.400 -0.012 0.000 2.511 58 D HA 0.741 5.381 4.640 -0.000 0.000 0.276 58 D C 0.968 177.254 176.300 -0.022 0.000 1.220 58 D CA 1.214 55.205 54.000 -0.016 0.000 1.077 58 D CB 1.002 41.794 40.800 -0.013 0.000 1.126 58 D HN 1.290 nan 8.370 nan 0.000 0.583 59 G N 0.007 108.792 108.800 -0.024 0.000 2.782 59 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.228 59 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.228 59 G C -2.462 172.413 174.900 -0.041 0.000 1.372 59 G CA -0.515 44.568 45.100 -0.029 0.000 0.862 59 G HN 0.555 nan 8.290 nan 0.000 0.547 60 P HA 0.468 nan 4.420 nan 0.000 0.272 60 P C -0.305 176.938 177.300 -0.094 0.000 1.223 60 P CA -0.157 62.904 63.100 -0.065 0.000 0.784 60 P CB 0.698 32.363 31.700 -0.058 0.000 0.923 61 K N 1.534 121.855 120.400 -0.132 0.000 2.400 61 K HA 0.572 4.891 4.320 -0.000 0.000 0.246 61 K C -2.423 173.992 176.600 -0.308 0.000 0.995 61 K CA -1.956 54.205 56.287 -0.211 0.000 0.840 61 K CB 0.126 32.505 32.500 -0.202 0.000 1.293 61 K HN 0.232 nan 8.250 nan 0.000 0.445 62 P HA 0.182 nan 4.420 nan 0.000 0.270 62 P C -1.979 174.933 177.300 -0.646 0.000 1.223 62 P CA -1.031 61.632 63.100 -0.729 0.000 0.785 62 P CB -0.004 30.802 31.700 -1.489 0.000 0.923 63 P HA -0.125 nan 4.420 nan 0.000 0.218 63 P C 0.776 178.005 177.300 -0.118 0.000 1.148 63 P CA 1.256 64.238 63.100 -0.196 0.000 0.822 63 P CB -0.252 31.413 31.700 -0.059 0.000 0.784 64 W N -2.008 119.289 121.300 -0.005 0.000 3.256 64 W HA 0.516 5.176 4.660 -0.000 0.000 0.269 64 W C 1.242 177.758 176.519 -0.005 0.000 1.310 64 W CA 0.230 57.568 57.345 -0.012 0.000 1.673 64 W CB -1.268 28.181 29.460 -0.018 0.000 1.115 64 W HN -0.122 nan 8.180 nan 0.000 0.686 65 A N 2.733 125.427 122.820 -0.210 0.000 1.986 65 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 65 A C 1.631 179.261 177.584 0.075 0.000 1.171 65 A CA 2.273 54.233 52.037 -0.130 0.000 0.640 65 A CB -0.862 17.960 19.000 -0.296 0.000 0.811 65 A HN 0.406 nan 8.150 nan 0.000 0.451 66 D N -1.733 118.714 120.400 0.079 0.000 2.424 66 D HA 0.058 4.697 4.640 -0.000 0.000 0.220 66 D C 0.259 176.678 176.300 0.198 0.000 1.150 66 D CA -0.340 53.734 54.000 0.123 0.000 0.831 66 D CB -0.147 40.702 40.800 0.082 0.000 0.981 66 D HN 0.084 nan 8.370 nan 0.000 0.500 67 R N 0.888 121.496 120.500 0.179 0.000 2.490 67 R HA 0.374 4.714 4.340 -0.000 0.000 0.280 67 R C -0.408 175.981 176.300 0.148 0.000 1.077 67 R CA -0.171 55.988 56.100 0.098 0.000 1.065 67 R CB 0.515 30.869 30.300 0.090 0.000 1.003 67 R HN 0.297 nan 8.270 nan 0.000 0.470 68 Y N -2.228 118.072 120.300 0.001 0.000 2.689 68 Y HA 0.717 5.266 4.550 -0.000 0.000 0.333 68 Y C -1.664 174.208 175.900 -0.048 0.000 1.208 68 Y CA -1.435 56.649 58.100 -0.028 0.000 1.055 68 Y CB 0.999 39.447 38.460 -0.019 0.000 1.304 68 Y HN 0.604 nan 8.280 nan 0.000 0.455 69 A N 1.294 124.200 122.820 0.144 0.000 2.380 69 A HA 0.936 5.256 4.320 -0.000 0.000 0.315 69 A C -0.739 176.928 177.584 0.140 0.000 1.101 69 A CA -0.581 51.471 52.037 0.025 0.000 0.771 69 A CB 0.931 19.889 19.000 -0.070 0.000 1.287 69 A HN 1.564 nan 8.150 nan 0.000 0.436 70 A N 0.309 123.158 122.820 0.049 0.000 2.316 70 A HA 0.625 4.945 4.320 -0.000 0.000 0.284 70 A C -0.675 176.881 177.584 -0.047 0.000 1.115 70 A CA -0.251 51.816 52.037 0.049 0.000 0.812 70 A CB 0.410 19.423 19.000 0.021 0.000 1.064 70 A HN 1.620 nan 8.150 nan 0.000 0.489 71 L N 1.328 122.542 121.223 -0.016 0.000 2.376 71 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 71 L C -0.960 175.925 176.870 0.025 0.000 0.987 71 L CA -0.031 54.794 54.840 -0.025 0.000 0.828 71 L CB 1.707 43.748 42.059 -0.031 0.000 1.249 71 L HN 0.620 nan 8.230 nan 0.000 0.409 72 E N 4.750 124.977 120.200 0.045 0.000 2.129 72 E HA 0.349 4.699 4.350 -0.000 0.000 0.268 72 E C -1.063 175.706 176.600 0.281 0.000 0.900 72 E CA -0.442 56.073 56.400 0.191 0.000 0.755 72 E CB 2.196 31.980 29.700 0.141 0.000 1.117 72 E HN 0.393 nan 8.360 nan 0.000 0.410 73 V N 2.643 122.675 119.914 0.197 0.000 2.385 73 V HA 0.728 4.848 4.120 -0.000 0.000 0.269 73 V C 0.644 176.567 176.094 -0.284 0.000 1.043 73 V CA -0.071 62.243 62.300 0.023 0.000 0.906 73 V CB 0.948 32.764 31.823 -0.013 0.000 0.995 73 V HN 0.774 nan 8.190 nan 0.000 0.467 74 G N 3.506 112.007 108.800 -0.498 0.000 2.328 74 G HA2 0.259 4.219 3.960 -0.000 0.000 0.295 74 G HA3 0.259 4.219 3.960 -0.000 0.000 0.295 74 G C -1.976 172.584 174.900 -0.568 0.000 1.413 74 G CA -0.709 43.707 45.100 -1.140 0.000 0.817 74 G HN 0.458 nan 8.290 nan 0.000 0.546 75 D N 0.231 120.383 120.400 -0.413 0.000 2.264 75 D HA 0.293 4.933 4.640 -0.000 0.000 0.250 75 D C 2.001 178.382 176.300 0.136 0.000 1.113 75 D CA 0.074 54.025 54.000 -0.082 0.000 0.871 75 D CB 1.953 42.716 40.800 -0.061 0.000 1.167 75 D HN 0.536 nan 8.370 nan 0.000 0.447 76 V N 2.942 122.964 119.914 0.180 0.000 2.720 76 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 76 V C 1.896 178.108 176.094 0.197 0.000 1.082 76 V CA 1.091 63.542 62.300 0.252 0.000 1.101 76 V CB -0.589 31.366 31.823 0.221 0.000 0.693 76 V HN 0.441 nan 8.190 nan 0.000 0.479 77 R N 1.205 121.783 120.500 0.130 0.000 2.307 77 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 77 R C 1.118 177.482 176.300 0.107 0.000 1.000 77 R CA 0.608 56.768 56.100 0.100 0.000 1.023 77 R CB -0.401 29.938 30.300 0.065 0.000 0.908 77 R HN 0.748 nan 8.270 nan 0.000 0.473 78 N N 1.651 120.438 118.700 0.146 0.000 2.439 78 N HA -0.053 4.687 4.740 -0.000 0.000 0.243 78 N C 0.854 176.487 175.510 0.204 0.000 1.088 78 N CA -0.142 53.001 53.050 0.156 0.000 0.940 78 N CB 0.756 39.330 38.487 0.145 0.000 1.180 78 N HN 0.139 nan 8.380 nan 0.000 0.505 79 E N 3.006 123.286 120.200 0.134 0.000 2.070 79 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 79 E C 0.329 177.001 176.600 0.120 0.000 1.004 79 E CA 1.686 58.152 56.400 0.110 0.000 0.805 79 E CB 0.188 29.929 29.700 0.068 0.000 0.744 79 E HN 0.668 nan 8.360 nan 0.000 0.451 80 D N -0.326 120.150 120.400 0.127 0.000 2.144 80 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 80 D C 1.577 177.969 176.300 0.152 0.000 0.984 80 D CA 0.745 54.817 54.000 0.120 0.000 0.834 80 D CB -0.400 40.467 40.800 0.111 0.000 0.955 80 D HN 0.235 nan 8.370 nan 0.000 0.465 81 F N 1.096 121.084 119.950 0.064 0.000 2.084 81 F HA -0.125 4.401 4.527 -0.000 0.000 0.296 81 F C 2.050 177.906 175.800 0.093 0.000 1.111 81 F CA 0.796 58.837 58.000 0.068 0.000 1.224 81 F CB -0.535 38.499 39.000 0.056 0.000 0.991 81 F HN -0.094 nan 8.300 nan 0.000 0.471 82 L N 1.179 122.392 121.223 -0.015 0.000 2.042 82 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 82 L C 1.965 178.847 176.870 0.019 0.000 1.076 82 L CA 2.202 57.013 54.840 -0.049 0.000 0.749 82 L CB -1.336 40.814 42.059 0.152 0.000 0.893 82 L HN 0.255 nan 8.230 nan 0.000 0.432 83 N N -1.149 117.581 118.700 0.051 0.000 2.120 83 N HA -0.148 4.591 4.740 -0.000 0.000 0.188 83 N C 1.751 177.288 175.510 0.045 0.000 1.024 83 N CA 0.901 54.009 53.050 0.097 0.000 0.852 83 N CB -0.403 38.171 38.487 0.145 0.000 1.003 83 N HN 0.526 nan 8.380 nan 0.000 0.424 84 G N 0.697 109.490 108.800 -0.012 0.000 2.422 84 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 84 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 84 G C 1.578 176.429 174.900 -0.080 0.000 1.146 84 G CA 0.519 45.599 45.100 -0.032 0.000 0.769 84 G HN 0.110 nan 8.290 nan 0.000 0.547 85 V N 0.120 119.920 119.914 -0.191 0.000 2.307 85 V HA -0.094 4.026 4.120 -0.000 0.000 0.245 85 V C 2.446 178.482 176.094 -0.096 0.000 1.045 85 V CA 1.480 63.685 62.300 -0.158 0.000 1.024 85 V CB -0.605 30.980 31.823 -0.398 0.000 0.651 85 V HN 0.320 nan 8.190 nan 0.000 0.449 86 F N 0.649 120.432 119.950 -0.279 0.000 2.171 86 F HA -0.166 4.360 4.527 -0.000 0.000 0.300 86 F C 2.549 178.200 175.800 -0.249 0.000 1.090 86 F CA 2.019 59.787 58.000 -0.387 0.000 1.293 86 F CB -0.747 37.651 39.000 -1.004 0.000 1.013 86 F HN 0.096 nan 8.300 nan 0.000 0.486 87 T N -0.601 113.961 114.554 0.012 0.000 2.770 87 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 87 T C 1.987 176.690 174.700 0.004 0.000 1.039 87 T CA 1.215 63.359 62.100 0.074 0.000 1.142 87 T CB -0.182 68.748 68.868 0.103 0.000 0.868 87 T HN 0.132 nan 8.240 nan 0.000 0.435 88 R N 0.150 120.612 120.500 -0.064 0.000 2.148 88 R HA 0.048 4.387 4.340 -0.000 0.000 0.223 88 R C 1.837 177.943 176.300 -0.324 0.000 1.088 88 R CA 0.890 56.875 56.100 -0.191 0.000 0.985 88 R CB -0.052 30.090 30.300 -0.263 0.000 0.880 88 R HN 0.489 nan 8.270 nan 0.000 0.451 89 H N -0.946 118.081 119.070 -0.071 0.000 2.652 89 H HA 0.210 4.766 4.556 -0.000 0.000 0.274 89 H C 0.847 176.135 175.328 -0.067 0.000 1.021 89 H CA 0.143 56.144 56.048 -0.078 0.000 1.187 89 H CB 0.506 30.189 29.762 -0.132 0.000 1.505 89 H HN 0.162 nan 8.280 nan 0.000 0.530 90 G N 2.279 111.103 108.800 0.039 0.000 2.636 90 G HA2 0.227 4.187 3.960 -0.000 0.000 0.246 90 G HA3 0.227 4.187 3.960 -0.000 0.000 0.246 90 G C -2.207 172.728 174.900 0.058 0.000 1.216 90 G CA -0.705 44.430 45.100 0.059 0.000 0.854 90 G HN 0.045 nan 8.290 nan 0.000 0.572 91 P HA 0.259 nan 4.420 nan 0.000 0.281 91 P C -0.313 177.031 177.300 0.074 0.000 1.252 91 P CA -0.495 62.660 63.100 0.093 0.000 0.778 91 P CB 1.048 32.800 31.700 0.087 0.000 0.895 92 I N 3.703 124.321 120.570 0.080 0.000 2.352 92 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 92 I C 1.118 177.273 176.117 0.063 0.000 1.036 92 I CA 0.272 61.577 61.300 0.009 0.000 1.336 92 I CB 0.810 38.731 38.000 -0.131 0.000 1.407 92 I HN 0.402 nan 8.210 nan 0.000 0.497 93 D N 4.840 125.255 120.400 0.025 0.000 2.216 93 D HA 0.140 4.780 4.640 -0.000 0.000 0.208 93 D C 0.621 176.934 176.300 0.021 0.000 0.960 93 D CA 0.856 54.873 54.000 0.029 0.000 0.861 93 D CB 0.888 41.693 40.800 0.008 0.000 0.985 93 D HN 0.612 nan 8.370 nan 0.000 0.493 94 A N 0.284 123.101 122.820 -0.004 0.000 2.549 94 A HA 0.557 4.877 4.320 -0.000 0.000 0.297 94 A C -1.109 176.492 177.584 0.028 0.000 1.061 94 A CA -0.536 51.510 52.037 0.015 0.000 0.690 94 A CB 2.018 21.008 19.000 -0.017 0.000 1.287 94 A HN -0.096 nan 8.150 nan 0.000 0.402 95 V N 1.326 121.289 119.914 0.081 0.000 2.495 95 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 95 V C -0.584 175.596 176.094 0.143 0.000 1.031 95 V CA -0.505 61.862 62.300 0.110 0.000 0.871 95 V CB 1.742 33.674 31.823 0.182 0.000 0.988 95 V HN 0.677 nan 8.190 nan 0.000 0.432 96 V N 4.024 124.031 119.914 0.155 0.000 2.304 96 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 96 V C -0.430 175.772 176.094 0.180 0.000 1.018 96 V CA -0.640 61.760 62.300 0.167 0.000 0.814 96 V CB 0.950 32.886 31.823 0.188 0.000 1.021 96 V HN 0.911 nan 8.190 nan 0.000 0.440 97 H N 5.553 124.702 119.070 0.132 0.000 2.969 97 H HA 0.410 4.966 4.556 -0.000 0.000 0.269 97 H C 0.679 176.041 175.328 0.058 0.000 1.223 97 H CA 0.036 56.173 56.048 0.148 0.000 1.400 97 H CB 0.787 30.722 29.762 0.288 0.000 1.500 97 H HN 0.627 nan 8.280 nan 0.000 0.486 98 M N 3.043 122.527 119.600 -0.193 0.000 2.308 98 M HA 0.148 4.628 4.480 -0.000 0.000 0.269 98 M C 0.305 176.486 176.300 -0.199 0.000 1.040 98 M CA -0.243 54.967 55.300 -0.150 0.000 1.024 98 M CB 0.293 32.871 32.600 -0.037 0.000 1.465 98 M HN 0.477 nan 8.290 nan 0.000 0.517 99 C N 1.866 120.953 119.300 -0.355 0.000 2.652 99 C HA 0.870 5.330 4.460 -0.000 0.000 0.412 99 C C 0.635 175.496 174.990 -0.214 0.000 1.294 99 C CA -0.884 57.977 59.018 -0.262 0.000 2.127 99 C CB -0.340 27.243 27.740 -0.262 0.000 2.691 99 C HN 0.577 nan 8.230 nan 0.000 0.615 100 A N 1.354 124.050 122.820 -0.208 0.000 2.437 100 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 100 A C -1.533 175.905 177.584 -0.244 0.000 0.974 100 A CA -0.596 51.312 52.037 -0.216 0.000 0.592 100 A CB -0.202 18.802 19.000 0.007 0.000 1.405 100 A HN 0.739 nan 8.150 nan 0.000 0.478 101 F N 0.297 120.183 119.950 -0.107 0.000 2.443 101 F HA 0.640 5.167 4.527 -0.000 0.000 0.335 101 F C 0.965 176.790 175.800 0.041 0.000 1.104 101 F CA -0.398 57.451 58.000 -0.251 0.000 1.013 101 F CB 1.771 40.251 39.000 -0.867 0.000 1.136 101 F HN 0.618 nan 8.300 nan 0.000 0.470 102 L N 0.498 121.896 121.223 0.292 0.000 3.431 102 L HA 0.704 5.043 4.340 -0.000 0.000 0.316 102 L C -0.111 176.626 176.870 -0.222 0.000 1.305 102 L CA -0.477 54.354 54.840 -0.014 0.000 0.995 102 L CB 0.413 42.501 42.059 0.048 0.000 1.411 102 L HN 0.454 nan 8.230 nan 0.000 0.610 103 A N 0.277 123.119 122.820 0.037 0.000 2.506 103 A HA 0.531 4.851 4.320 -0.000 0.000 0.320 103 A C 1.256 178.675 177.584 -0.276 0.000 1.424 103 A CA -0.306 51.651 52.037 -0.133 0.000 1.044 103 A CB 0.535 19.518 19.000 -0.028 0.000 1.140 103 A HN 0.153 nan 8.150 nan 0.000 0.538 104 V N 3.435 123.138 119.914 -0.351 0.000 2.278 104 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 104 V C 2.763 178.721 176.094 -0.225 0.000 1.062 104 V CA 2.840 64.974 62.300 -0.276 0.000 1.038 104 V CB -1.055 30.681 31.823 -0.144 0.000 0.646 104 V HN 0.916 nan 8.190 nan 0.000 0.447 105 G N -1.146 107.550 108.800 -0.174 0.000 2.422 105 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 105 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 105 G C 1.553 176.347 174.900 -0.177 0.000 1.146 105 G CA 0.888 45.898 45.100 -0.150 0.000 0.769 105 G HN 0.598 nan 8.290 nan 0.000 0.547 106 E N 0.992 121.074 120.200 -0.197 0.000 2.152 106 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 106 E C 2.642 179.045 176.600 -0.329 0.000 0.983 106 E CA 1.216 57.511 56.400 -0.175 0.000 0.818 106 E CB -0.114 29.554 29.700 -0.053 0.000 0.758 106 E HN 0.528 nan 8.360 nan 0.000 0.467 107 S N -0.252 115.027 115.700 -0.702 0.000 2.402 107 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 107 S C 2.038 176.421 174.600 -0.361 0.000 1.021 107 S CA 1.074 58.706 58.200 -0.948 0.000 0.974 107 S CB -0.307 62.201 63.200 -1.154 0.000 0.800 107 S HN 0.148 nan 8.310 nan 0.000 0.484 108 V N 2.194 121.965 119.914 -0.239 0.000 2.427 108 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 108 V C 2.853 178.901 176.094 -0.076 0.000 1.051 108 V CA 1.926 64.155 62.300 -0.117 0.000 1.048 108 V CB -0.717 31.052 31.823 -0.090 0.000 0.666 108 V HN 0.491 nan 8.190 nan 0.000 0.456 109 R N -0.247 120.200 120.500 -0.088 0.000 2.161 109 R HA 0.014 4.353 4.340 -0.000 0.000 0.213 109 R C 0.518 176.807 176.300 -0.018 0.000 1.055 109 R CA 0.963 57.033 56.100 -0.048 0.000 0.996 109 R CB 0.105 30.373 30.300 -0.055 0.000 0.901 109 R HN 0.343 nan 8.270 nan 0.000 0.456 110 D N -0.676 119.715 120.400 -0.016 0.000 2.621 110 D HA 0.179 4.819 4.640 -0.000 0.000 0.274 110 D C -2.175 174.191 176.300 0.110 0.000 1.215 110 D CA -2.221 51.810 54.000 0.052 0.000 0.810 110 D CB 1.223 42.063 40.800 0.066 0.000 1.248 110 D HN -0.204 nan 8.370 nan 0.000 0.517 111 P HA -0.108 nan 4.420 nan 0.000 0.215 111 P C 1.830 179.322 177.300 0.319 0.000 1.157 111 P CA 0.824 64.024 63.100 0.167 0.000 0.874 111 P CB 0.356 32.211 31.700 0.257 0.000 0.790 112 L N -0.547 120.856 121.223 0.299 0.000 2.127 112 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 112 L C 2.576 179.607 176.870 0.269 0.000 1.089 112 L CA 1.503 56.519 54.840 0.294 0.000 0.757 112 L CB -0.798 41.370 42.059 0.182 0.000 0.899 112 L HN 0.023 nan 8.230 nan 0.000 0.434 113 K N -0.331 120.221 120.400 0.253 0.000 2.097 113 K HA -0.199 4.120 4.320 -0.000 0.000 0.205 113 K C 2.125 178.888 176.600 0.273 0.000 1.050 113 K CA 1.480 57.902 56.287 0.224 0.000 0.938 113 K CB -0.095 32.486 32.500 0.136 0.000 0.718 113 K HN 0.136 nan 8.250 nan 0.000 0.442 114 Y N -0.652 119.746 120.300 0.164 0.000 2.243 114 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 114 Y C 1.956 177.895 175.900 0.065 0.000 1.124 114 Y CA 1.060 59.244 58.100 0.139 0.000 1.159 114 Y CB -0.403 38.057 38.460 0.001 0.000 1.008 114 Y HN 0.051 nan 8.280 nan 0.000 0.527 115 Y N 0.029 120.487 120.300 0.264 0.000 2.242 115 Y HA -0.235 4.315 4.550 -0.000 0.000 0.291 115 Y C 2.399 178.367 175.900 0.114 0.000 1.137 115 Y CA 1.436 59.629 58.100 0.155 0.000 1.181 115 Y CB -0.559 37.969 38.460 0.114 0.000 0.989 115 Y HN 0.142 nan 8.280 nan 0.000 0.527 116 D N 0.020 120.583 120.400 0.271 0.000 2.081 116 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 116 D C 1.960 178.332 176.300 0.120 0.000 0.986 116 D CA 1.582 55.688 54.000 0.175 0.000 0.837 116 D CB -0.391 40.506 40.800 0.162 0.000 0.985 116 D HN 0.219 nan 8.370 nan 0.000 0.448 117 N N 0.226 118.984 118.700 0.095 0.000 2.084 117 N HA -0.138 4.601 4.740 -0.000 0.000 0.190 117 N C 1.475 176.968 175.510 -0.028 0.000 1.030 117 N CA 1.591 54.613 53.050 -0.047 0.000 0.849 117 N CB -0.315 37.977 38.487 -0.327 0.000 1.012 117 N HN 0.107 nan 8.380 nan 0.000 0.423 118 N N -0.609 118.105 118.700 0.023 0.000 2.142 118 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 118 N C 1.645 177.226 175.510 0.119 0.000 1.023 118 N CA 1.004 54.106 53.050 0.087 0.000 0.852 118 N CB -0.371 38.181 38.487 0.109 0.000 0.998 118 N HN 0.115 nan 8.380 nan 0.000 0.424 119 V N -0.021 119.964 119.914 0.119 0.000 2.500 119 V HA -0.011 4.109 4.120 -0.000 0.000 0.243 119 V C 2.201 178.326 176.094 0.053 0.000 1.039 119 V CA 0.749 63.103 62.300 0.089 0.000 1.053 119 V CB -0.337 31.572 31.823 0.143 0.000 0.695 119 V HN 0.033 nan 8.190 nan 0.000 0.463 120 V N 1.323 121.279 119.914 0.070 0.000 2.667 120 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 120 V C 2.602 178.725 176.094 0.050 0.000 1.065 120 V CA 1.909 64.239 62.300 0.050 0.000 1.083 120 V CB -1.270 30.589 31.823 0.059 0.000 0.692 120 V HN 0.586 nan 8.190 nan 0.000 0.468 121 G N 0.241 109.087 108.800 0.077 0.000 2.421 121 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.216 121 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.216 121 G C 1.563 176.522 174.900 0.097 0.000 1.171 121 G CA 1.100 46.282 45.100 0.137 0.000 0.775 121 G HN 0.477 nan 8.290 nan 0.000 0.543 122 I N 0.312 120.860 120.570 -0.036 0.000 2.439 122 I HA 0.032 4.202 4.170 -0.000 0.000 0.251 122 I C 2.323 178.317 176.117 -0.206 0.000 1.139 122 I CA 0.526 61.611 61.300 -0.358 0.000 1.438 122 I CB -0.187 37.576 38.000 -0.394 0.000 1.085 122 I HN 0.136 nan 8.210 nan 0.000 0.427 123 L N 0.676 121.839 121.223 -0.099 0.000 2.017 123 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 123 L C 2.483 179.321 176.870 -0.053 0.000 1.073 123 L CA 1.729 56.527 54.840 -0.070 0.000 0.745 123 L CB -0.800 41.238 42.059 -0.034 0.000 0.894 123 L HN 0.109 nan 8.230 nan 0.000 0.432 124 R N -0.487 120.004 120.500 -0.016 0.000 2.096 124 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 124 R C 2.185 178.486 176.300 0.002 0.000 1.127 124 R CA 0.978 57.082 56.100 0.007 0.000 0.968 124 R CB -1.243 29.091 30.300 0.056 0.000 0.861 124 R HN 0.349 nan 8.270 nan 0.000 0.440 125 L N 0.662 121.893 121.223 0.014 0.000 2.056 125 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 125 L C 2.323 179.178 176.870 -0.025 0.000 1.078 125 L CA 1.330 56.201 54.840 0.052 0.000 0.749 125 L CB -0.926 41.182 42.059 0.081 0.000 0.901 125 L HN 0.150 nan 8.230 nan 0.000 0.433 126 L N -1.008 120.169 121.223 -0.077 0.000 2.083 126 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 126 L C 2.616 179.407 176.870 -0.131 0.000 1.083 126 L CA 1.045 55.833 54.840 -0.087 0.000 0.752 126 L CB -0.330 41.677 42.059 -0.086 0.000 0.899 126 L HN 0.353 nan 8.230 nan 0.000 0.433 127 Q N -0.417 119.307 119.800 -0.127 0.000 2.119 127 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 127 Q C 2.446 178.331 176.000 -0.192 0.000 0.972 127 Q CA 1.439 57.147 55.803 -0.159 0.000 0.847 127 Q CB -0.206 28.466 28.738 -0.109 0.000 0.903 127 Q HN 0.552 nan 8.270 nan 0.000 0.433 128 A N 0.759 123.455 122.820 -0.206 0.000 1.898 128 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 128 A C 2.056 179.352 177.584 -0.479 0.000 1.181 128 A CA 1.184 53.001 52.037 -0.367 0.000 0.620 128 A CB -0.441 18.234 19.000 -0.541 0.000 0.819 128 A HN 0.270 nan 8.150 nan 0.000 0.442 129 M N -1.333 118.069 119.600 -0.330 0.000 2.108 129 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 129 M C 2.145 178.361 176.300 -0.140 0.000 1.066 129 M CA 1.339 56.543 55.300 -0.160 0.000 1.107 129 M CB -0.402 32.189 32.600 -0.015 0.000 1.356 129 M HN 0.414 nan 8.290 nan 0.000 0.406 130 L N 0.251 121.355 121.223 -0.199 0.000 2.017 130 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 130 L C 2.232 178.974 176.870 -0.214 0.000 1.073 130 L CA 1.557 56.253 54.840 -0.240 0.000 0.745 130 L CB -0.771 41.050 42.059 -0.397 0.000 0.894 130 L HN 0.218 nan 8.230 nan 0.000 0.432 131 L N -1.009 120.065 121.223 -0.249 0.000 2.083 131 L HA -0.205 4.134 4.340 -0.000 0.000 0.209 131 L C 1.634 178.261 176.870 -0.405 0.000 1.083 131 L CA 1.874 56.523 54.840 -0.319 0.000 0.752 131 L CB -0.676 41.164 42.059 -0.365 0.000 0.899 131 L HN 0.430 nan 8.230 nan 0.000 0.433 132 H N 0.142 119.078 119.070 -0.223 0.000 2.519 132 H HA 0.230 4.786 4.556 -0.000 0.000 0.289 132 H C -0.079 175.230 175.328 -0.030 0.000 1.040 132 H CA -0.321 55.656 56.048 -0.118 0.000 1.165 132 H CB 0.124 29.810 29.762 -0.126 0.000 1.462 132 H HN 0.031 nan 8.280 nan 0.000 0.555 133 K N -0.580 119.828 120.400 0.013 0.000 3.096 133 K HA -0.190 4.129 4.320 -0.000 0.000 0.266 133 K C -0.543 176.103 176.600 0.077 0.000 1.043 133 K CA 0.365 56.672 56.287 0.034 0.000 0.758 133 K CB -2.387 30.136 32.500 0.038 0.000 1.260 133 K HN 0.436 nan 8.250 nan 0.000 0.481 134 C N 2.239 121.593 119.300 0.090 0.000 2.303 134 C HA 0.410 4.870 4.460 -0.000 0.000 0.326 134 C C 1.035 176.069 174.990 0.074 0.000 1.285 134 C CA -0.159 58.933 59.018 0.124 0.000 1.675 134 C CB 0.457 28.341 27.740 0.240 0.000 2.289 134 C HN 0.547 nan 8.230 nan 0.000 0.512 135 D N 3.394 123.827 120.400 0.055 0.000 2.501 135 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 135 D C -0.160 176.143 176.300 0.005 0.000 1.202 135 D CA 0.078 54.095 54.000 0.029 0.000 0.829 135 D CB 0.007 40.814 40.800 0.012 0.000 1.023 135 D HN 0.592 nan 8.370 nan 0.000 0.499 136 K N 0.606 121.025 120.400 0.032 0.000 2.471 136 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 136 K C -1.315 175.325 176.600 0.066 0.000 0.938 136 K CA -0.720 55.584 56.287 0.028 0.000 0.796 136 K CB 2.855 35.361 32.500 0.010 0.000 1.161 136 K HN 0.063 nan 8.250 nan 0.000 0.425 137 I N 3.590 124.207 120.570 0.078 0.000 2.656 137 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 137 I C -1.571 174.618 176.117 0.121 0.000 1.144 137 I CA -1.027 60.340 61.300 0.111 0.000 1.038 137 I CB 1.305 39.376 38.000 0.118 0.000 1.244 137 I HN 0.496 nan 8.210 nan 0.000 0.420 138 I N 7.698 128.346 120.570 0.132 0.000 2.362 138 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 138 I C -0.811 175.417 176.117 0.185 0.000 0.994 138 I CA -0.489 60.872 61.300 0.101 0.000 1.158 138 I CB 1.187 39.203 38.000 0.026 0.000 1.315 138 I HN 0.416 nan 8.210 nan 0.000 0.451 139 F N 5.027 124.981 119.950 0.006 0.000 2.469 139 F HA 0.442 4.969 4.527 -0.000 0.000 0.332 139 F C 0.387 176.145 175.800 -0.069 0.000 1.103 139 F CA -0.480 57.534 58.000 0.024 0.000 0.979 139 F CB 1.601 40.612 39.000 0.018 0.000 1.137 139 F HN 0.367 nan 8.300 nan 0.000 0.463 140 S N 4.442 119.583 115.700 -0.932 0.000 2.494 140 S HA 0.216 4.686 4.470 -0.000 0.000 0.312 140 S C 0.130 173.876 174.600 -1.425 0.000 1.121 140 S CA -0.274 57.306 58.200 -1.034 0.000 1.068 140 S CB 0.280 63.125 63.200 -0.591 0.000 1.141 140 S HN 0.692 nan 8.310 nan 0.000 0.527 141 S N 2.359 117.443 115.700 -1.027 0.000 2.690 141 S HA 0.780 5.250 4.470 -0.000 0.000 0.285 141 S C 0.024 174.309 174.600 -0.524 0.000 1.135 141 S CA -0.526 57.320 58.200 -0.590 0.000 1.020 141 S CB 1.371 64.464 63.200 -0.178 0.000 1.159 141 S HN 0.603 nan 8.310 nan 0.000 0.534 142 S N -1.189 114.317 115.700 -0.324 0.000 2.579 142 S HA 0.635 5.105 4.470 -0.000 0.000 0.272 142 S C 0.392 174.831 174.600 -0.269 0.000 1.141 142 S CA 0.011 58.066 58.200 -0.242 0.000 0.843 142 S CB 0.962 64.099 63.200 -0.105 0.000 1.122 142 S HN 1.011 nan 8.310 nan 0.000 0.468 143 A N 1.864 124.462 122.820 -0.371 0.000 2.121 143 A HA 0.274 4.594 4.320 -0.000 0.000 0.218 143 A C 2.063 179.560 177.584 -0.146 0.000 1.154 143 A CA 1.650 53.405 52.037 -0.470 0.000 0.679 143 A CB -1.125 17.148 19.000 -1.213 0.000 0.795 143 A HN 1.333 nan 8.150 nan 0.000 0.458 144 A N 0.702 123.452 122.820 -0.118 0.000 2.125 144 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 144 A C 1.959 179.478 177.584 -0.109 0.000 1.156 144 A CA 1.230 53.249 52.037 -0.029 0.000 0.671 144 A CB -0.853 18.221 19.000 0.122 0.000 0.794 144 A HN 0.976 nan 8.150 nan 0.000 0.459 145 I N -5.211 115.194 120.570 -0.275 0.000 2.676 145 I HA -0.067 4.103 4.170 -0.000 0.000 0.259 145 I C 1.854 177.768 176.117 -0.338 0.000 1.194 145 I CA 1.131 62.219 61.300 -0.353 0.000 1.473 145 I CB -0.379 37.318 38.000 -0.506 0.000 1.096 145 I HN 0.109 nan 8.210 nan 0.000 0.443 146 F N 2.263 122.197 119.950 -0.028 0.000 2.219 146 F HA 0.376 4.903 4.527 -0.000 0.000 0.294 146 F C 2.055 177.870 175.800 0.024 0.000 1.086 146 F CA 0.850 58.856 58.000 0.010 0.000 1.330 146 F CB -1.161 37.856 39.000 0.029 0.000 1.047 146 F HN 0.319 nan 8.300 nan 0.000 0.495 147 G N 0.524 109.440 108.800 0.195 0.000 2.601 147 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.252 147 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.252 147 G C -0.268 174.725 174.900 0.155 0.000 1.294 147 G CA -0.364 44.818 45.100 0.136 0.000 0.912 147 G HN 0.262 nan 8.290 nan 0.000 0.574 148 N N 1.690 120.465 118.700 0.124 0.000 2.513 148 N HA 0.482 5.222 4.740 -0.000 0.000 0.274 148 N C -2.281 173.293 175.510 0.106 0.000 1.189 148 N CA -0.766 52.355 53.050 0.118 0.000 0.975 148 N CB 0.553 39.104 38.487 0.106 0.000 1.157 148 N HN 0.296 nan 8.380 nan 0.000 0.465 149 P HA 0.039 nan 4.420 nan 0.000 0.266 149 P C -0.539 176.794 177.300 0.056 0.000 1.195 149 P CA 0.163 63.301 63.100 0.063 0.000 0.768 149 P CB 0.185 31.904 31.700 0.032 0.000 0.838 150 T N 4.565 119.150 114.554 0.052 0.000 2.736 150 T HA 0.135 4.484 4.350 -0.000 0.000 0.275 150 T C 0.378 175.098 174.700 0.033 0.000 0.962 150 T CA 0.652 62.778 62.100 0.044 0.000 1.214 150 T CB -0.815 68.077 68.868 0.040 0.000 0.904 150 T HN 0.283 nan 8.240 nan 0.000 0.529 158 A N 0.899 123.536 122.820 -0.306 0.000 2.763 158 A HA 0.497 4.817 4.320 -0.000 0.000 0.325 158 A C -0.702 176.586 177.584 -0.493 0.000 1.209 158 A CA -0.514 51.119 52.037 -0.674 0.000 0.764 158 A CB 0.315 18.676 19.000 -1.065 0.000 1.120 158 A HN 0.348 nan 8.150 nan 0.000 0.463 159 E N 1.439 121.503 120.200 -0.226 0.000 2.222 159 E HA 0.466 4.816 4.350 -0.000 0.000 0.267 159 E C -2.712 173.970 176.600 0.136 0.000 0.963 159 E CA -2.301 54.087 56.400 -0.020 0.000 0.837 159 E CB 0.398 30.083 29.700 -0.025 0.000 1.183 159 E HN 0.278 nan 8.360 nan 0.000 0.403 160 P HA 0.036 nan 4.420 nan 0.000 0.264 160 P C -0.280 177.040 177.300 0.032 0.000 1.183 160 P CA 0.442 63.599 63.100 0.095 0.000 0.763 160 P CB 0.296 32.002 31.700 0.011 0.000 0.807 161 I N 2.485 123.055 120.570 -0.001 0.000 2.471 161 I HA 0.102 4.271 4.170 -0.000 0.000 0.286 161 I C 0.976 176.988 176.117 -0.174 0.000 1.079 161 I CA -0.008 61.211 61.300 -0.136 0.000 1.398 161 I CB 0.435 38.262 38.000 -0.288 0.000 1.403 161 I HN 0.342 nan 8.210 nan 0.000 0.530 162 D N 4.591 124.901 120.400 -0.150 0.000 2.348 162 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 162 D C 1.330 177.617 176.300 -0.023 0.000 1.110 162 D CA -0.481 53.482 54.000 -0.062 0.000 0.967 162 D CB 1.087 41.877 40.800 -0.018 0.000 1.139 162 D HN 0.489 nan 8.370 nan 0.000 0.466 163 I N -0.549 120.066 120.570 0.076 0.000 2.315 163 I HA -0.175 3.994 4.170 -0.000 0.000 0.251 163 I C 0.655 176.908 176.117 0.226 0.000 1.125 163 I CA 1.147 62.552 61.300 0.174 0.000 1.392 163 I CB -0.358 37.672 38.000 0.050 0.000 1.065 163 I HN 0.152 nan 8.210 nan 0.000 0.424 164 N N 1.793 120.576 118.700 0.139 0.000 2.279 164 N HA 0.375 5.115 4.740 -0.000 0.000 0.226 164 N C 0.359 175.967 175.510 0.164 0.000 1.126 164 N CA 0.273 53.410 53.050 0.146 0.000 0.846 164 N CB 0.522 39.056 38.487 0.078 0.000 1.050 164 N HN 0.453 nan 8.380 nan 0.000 0.502 165 A N 0.813 123.748 122.820 0.192 0.000 2.406 165 A HA 0.091 4.410 4.320 -0.000 0.000 0.243 165 A C 0.780 178.529 177.584 0.274 0.000 1.082 165 A CA -0.311 51.813 52.037 0.145 0.000 0.786 165 A CB 0.526 19.500 19.000 -0.044 0.000 1.029 165 A HN 0.252 nan 8.150 nan 0.000 0.495 166 K N 0.636 121.149 120.400 0.188 0.000 2.485 166 K HA 0.022 4.342 4.320 -0.000 0.000 0.277 166 K C -0.547 176.194 176.600 0.235 0.000 0.990 166 K CA 0.241 56.629 56.287 0.169 0.000 0.994 166 K CB 0.299 32.865 32.500 0.110 0.000 0.906 166 K HN 0.475 nan 8.250 nan 0.000 0.488 167 K N 2.815 123.295 120.400 0.132 0.000 2.281 167 K HA 0.180 4.500 4.320 -0.000 0.000 0.272 167 K C -1.025 175.603 176.600 0.048 0.000 1.048 167 K CA -0.341 55.980 56.287 0.057 0.000 0.898 167 K CB 1.573 34.048 32.500 -0.043 0.000 1.128 167 K HN 0.449 nan 8.250 nan 0.000 0.460 168 S N 3.719 119.459 115.700 0.068 0.000 2.204 168 S HA 0.255 4.724 4.470 -0.000 0.000 0.147 168 S C -2.587 172.043 174.600 0.049 0.000 1.711 168 S CA -1.233 57.001 58.200 0.057 0.000 1.274 168 S CB 0.805 64.050 63.200 0.074 0.000 1.257 168 S HN 0.315 nan 8.310 nan 0.000 0.404 169 P HA 0.043 nan 4.420 nan 0.000 0.261 169 P C 0.553 177.873 177.300 0.034 0.000 1.173 169 P CA 0.320 63.426 63.100 0.011 0.000 0.760 169 P CB 0.536 32.230 31.700 -0.011 0.000 0.783 170 E N 1.690 121.916 120.200 0.042 0.000 2.474 170 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 170 E C -0.176 176.445 176.600 0.036 0.000 1.039 170 E CA 0.099 56.529 56.400 0.049 0.000 0.881 170 E CB 0.179 29.917 29.700 0.065 0.000 0.970 170 E HN 0.449 nan 8.360 nan 0.000 0.486 171 S N -2.557 113.159 115.700 0.028 0.000 2.596 171 S HA 0.449 4.919 4.470 -0.000 0.000 0.270 171 S C -2.469 172.122 174.600 -0.016 0.000 1.155 171 S CA -1.283 56.920 58.200 0.005 0.000 0.827 171 S CB 1.620 64.824 63.200 0.007 0.000 1.130 171 S HN -0.251 nan 8.310 nan 0.000 0.467 172 P HA -0.061 nan 4.420 nan 0.000 0.218 172 P C 1.098 178.262 177.300 -0.226 0.000 1.149 172 P CA 0.846 63.835 63.100 -0.185 0.000 0.817 172 P CB -0.174 31.377 31.700 -0.249 0.000 0.785 173 Y N 0.784 120.937 120.300 -0.245 0.000 2.128 173 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 173 Y C 2.402 178.274 175.900 -0.047 0.000 1.154 173 Y CA 2.155 60.199 58.100 -0.094 0.000 1.149 173 Y CB -1.195 37.212 38.460 -0.088 0.000 0.976 173 Y HN -0.122 nan 8.280 nan 0.000 0.505 174 G N 0.128 108.854 108.800 -0.123 0.000 2.422 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 174 G C 1.520 176.317 174.900 -0.171 0.000 1.146 174 G CA 0.969 45.947 45.100 -0.202 0.000 0.769 174 G HN 0.418 nan 8.290 nan 0.000 0.547 175 E N 1.241 121.387 120.200 -0.089 0.000 2.077 175 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 175 E C 3.011 179.618 176.600 0.011 0.000 0.989 175 E CA 1.423 57.825 56.400 0.003 0.000 0.800 175 E CB -0.462 29.326 29.700 0.146 0.000 0.746 175 E HN 0.587 nan 8.360 nan 0.000 0.452 176 S N 0.809 116.461 115.700 -0.080 0.000 2.402 176 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 176 S C 1.808 176.390 174.600 -0.031 0.000 1.021 176 S CA 0.716 58.902 58.200 -0.024 0.000 0.974 176 S CB 0.020 63.177 63.200 -0.073 0.000 0.800 176 S HN -0.006 nan 8.310 nan 0.000 0.484 177 K N 0.862 121.182 120.400 -0.134 0.000 2.116 177 K HA 0.213 4.533 4.320 -0.000 0.000 0.203 177 K C 2.067 178.655 176.600 -0.020 0.000 1.052 177 K CA 0.654 56.916 56.287 -0.042 0.000 0.952 177 K CB -0.902 31.451 32.500 -0.244 0.000 0.729 177 K HN 0.408 nan 8.250 nan 0.000 0.446 178 L N 1.273 122.444 121.223 -0.086 0.000 2.056 178 L HA -0.073 4.266 4.340 -0.000 0.000 0.207 178 L C 2.111 178.937 176.870 -0.073 0.000 1.078 178 L CA 1.205 55.994 54.840 -0.086 0.000 0.749 178 L CB -0.540 41.463 42.059 -0.094 0.000 0.901 178 L HN 0.021 nan 8.230 nan 0.000 0.433 179 I N -0.141 120.400 120.570 -0.048 0.000 2.394 179 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 179 I C 2.358 178.400 176.117 -0.126 0.000 1.136 179 I CA 1.451 62.717 61.300 -0.058 0.000 1.425 179 I CB -0.689 37.312 38.000 0.002 0.000 1.079 179 I HN 0.274 nan 8.210 nan 0.000 0.425 180 A N -0.178 122.539 122.820 -0.171 0.000 1.933 180 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 180 A C 2.238 179.564 177.584 -0.429 0.000 1.175 180 A CA 1.807 53.615 52.037 -0.382 0.000 0.628 180 A CB -0.723 17.900 19.000 -0.628 0.000 0.814 180 A HN 0.566 nan 8.150 nan 0.000 0.444 181 E N -0.686 119.356 120.200 -0.264 0.000 2.110 181 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 181 E C 2.256 178.738 176.600 -0.196 0.000 0.988 181 E CA 0.726 57.063 56.400 -0.105 0.000 0.804 181 E CB -0.121 29.614 29.700 0.059 0.000 0.745 181 E HN 0.335 nan 8.360 nan 0.000 0.458 182 R N 0.312 120.693 120.500 -0.198 0.000 2.081 182 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 182 R C 2.202 178.349 176.300 -0.256 0.000 1.131 182 R CA 1.150 57.113 56.100 -0.229 0.000 0.960 182 R CB -0.574 29.636 30.300 -0.150 0.000 0.856 182 R HN 0.299 nan 8.270 nan 0.000 0.436 183 M N -0.123 119.346 119.600 -0.217 0.000 2.132 183 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 183 M C 2.307 178.492 176.300 -0.192 0.000 1.065 183 M CA 1.522 56.713 55.300 -0.183 0.000 1.122 183 M CB -0.324 32.176 32.600 -0.166 0.000 1.365 183 M HN -0.006 nan 8.290 nan 0.000 0.411 184 I N -0.378 120.055 120.570 -0.227 0.000 2.226 184 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 184 I C 2.732 178.712 176.117 -0.229 0.000 1.100 184 I CA 1.220 62.435 61.300 -0.143 0.000 1.374 184 I CB -0.528 37.444 38.000 -0.047 0.000 1.057 184 I HN 0.316 nan 8.210 nan 0.000 0.413 185 R N 1.202 121.303 120.500 -0.666 0.000 2.083 185 R HA -0.223 4.116 4.340 -0.000 0.000 0.237 185 R C 1.713 177.741 176.300 -0.454 0.000 1.137 185 R CA 2.278 57.720 56.100 -1.097 0.000 0.951 185 R CB -0.313 29.104 30.300 -1.472 0.000 0.851 185 R HN 0.299 nan 8.270 nan 0.000 0.434 186 D N -0.010 120.189 120.400 -0.334 0.000 2.218 186 D HA -0.117 4.522 4.640 -0.000 0.000 0.204 186 D C 1.787 177.966 176.300 -0.200 0.000 0.976 186 D CA 0.897 54.758 54.000 -0.231 0.000 0.853 186 D CB -0.323 40.362 40.800 -0.192 0.000 0.939 186 D HN 0.325 nan 8.370 nan 0.000 0.481 187 C N 0.654 119.888 119.300 -0.111 0.000 2.468 187 C HA 0.170 4.630 4.460 -0.000 0.000 0.277 187 C C 2.740 177.757 174.990 0.044 0.000 1.400 187 C CA 0.262 59.297 59.018 0.027 0.000 1.770 187 C CB -0.824 27.037 27.740 0.203 0.000 1.905 187 C HN 0.346 nan 8.230 nan 0.000 0.519 188 A N 1.031 123.870 122.820 0.032 0.000 1.841 188 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 188 A C 2.056 179.683 177.584 0.071 0.000 1.195 188 A CA 2.044 54.168 52.037 0.146 0.000 0.611 188 A CB -0.659 18.466 19.000 0.209 0.000 0.835 188 A HN 0.503 nan 8.150 nan 0.000 0.443 189 E N 0.256 120.429 120.200 -0.044 0.000 2.077 189 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 189 E C 1.923 178.430 176.600 -0.155 0.000 0.989 189 E CA 1.774 58.118 56.400 -0.094 0.000 0.800 189 E CB -0.430 29.199 29.700 -0.119 0.000 0.746 189 E HN 0.453 nan 8.360 nan 0.000 0.452 190 A N -0.888 121.753 122.820 -0.299 0.000 1.898 190 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 190 A C 1.249 178.545 177.584 -0.480 0.000 1.183 190 A CA 1.394 53.113 52.037 -0.530 0.000 0.622 190 A CB -0.405 18.015 19.000 -0.967 0.000 0.824 190 A HN 0.418 nan 8.150 nan 0.000 0.444 191 Y N -1.822 118.489 120.300 0.020 0.000 2.500 191 Y HA 0.442 4.992 4.550 -0.000 0.000 0.246 191 Y C 1.553 177.498 175.900 0.075 0.000 1.146 191 Y CA -0.472 57.646 58.100 0.031 0.000 1.230 191 Y CB -0.042 38.425 38.460 0.011 0.000 1.214 191 Y HN 0.397 nan 8.280 nan 0.000 0.526 192 G N 1.209 110.147 108.800 0.230 0.000 2.143 192 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 192 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 192 G C 0.071 175.139 174.900 0.280 0.000 0.991 192 G CA -0.014 45.290 45.100 0.341 0.000 0.689 192 G HN 0.343 nan 8.290 nan 0.000 0.522 193 I N 0.616 121.321 120.570 0.225 0.000 2.533 193 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 193 I C 0.689 176.855 176.117 0.082 0.000 1.109 193 I CA 0.162 61.538 61.300 0.126 0.000 1.412 193 I CB 0.716 38.804 38.000 0.147 0.000 1.396 193 I HN 0.025 nan 8.210 nan 0.000 0.543 194 K N 5.282 125.638 120.400 -0.074 0.000 2.262 194 K HA 0.502 4.822 4.320 -0.000 0.000 0.282 194 K C 0.066 176.691 176.600 0.043 0.000 1.066 194 K CA -0.254 55.959 56.287 -0.122 0.000 0.901 194 K CB 1.358 33.657 32.500 -0.334 0.000 1.089 194 K HN 0.766 nan 8.250 nan 0.000 0.476 195 G N 2.744 111.629 108.800 0.142 0.000 2.571 195 G HA2 0.679 4.639 3.960 -0.000 0.000 0.304 195 G HA3 0.679 4.639 3.960 -0.000 0.000 0.304 195 G C -0.978 173.954 174.900 0.055 0.000 1.314 195 G CA -0.650 44.540 45.100 0.150 0.000 0.975 195 G HN 0.482 nan 8.290 nan 0.000 0.485 196 I N 0.530 121.120 120.570 0.033 0.000 2.466 196 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 196 I C -0.623 175.484 176.117 -0.016 0.000 1.026 196 I CA -0.632 60.633 61.300 -0.057 0.000 1.078 196 I CB 2.301 40.325 38.000 0.041 0.000 1.249 196 I HN 0.290 nan 8.210 nan 0.000 0.429 197 C N 7.147 126.383 119.300 -0.108 0.000 2.264 197 C HA 0.488 4.947 4.460 -0.000 0.000 0.324 197 C C 0.247 175.205 174.990 -0.053 0.000 1.267 197 C CA -0.659 58.374 59.018 0.025 0.000 1.618 197 C CB -0.114 27.678 27.740 0.086 0.000 2.278 197 C HN 0.512 nan 8.230 nan 0.000 0.499 198 L N 4.211 125.372 121.223 -0.103 0.000 2.255 198 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 198 L C 0.139 176.897 176.870 -0.186 0.000 1.046 198 L CA -0.342 54.433 54.840 -0.108 0.000 0.816 198 L CB 0.372 42.337 42.059 -0.156 0.000 1.197 198 L HN 0.568 nan 8.230 nan 0.000 0.427 199 R N 3.174 123.662 120.500 -0.020 0.000 2.325 199 R HA 0.257 4.596 4.340 -0.000 0.000 0.323 199 R C -0.939 175.486 176.300 0.208 0.000 1.177 199 R CA -0.238 55.864 56.100 0.003 0.000 1.018 199 R CB -0.338 30.072 30.300 0.183 0.000 1.070 199 R HN 0.214 nan 8.270 nan 0.000 0.495 200 Y N 2.522 122.846 120.300 0.040 0.000 2.336 200 Y HA 0.174 4.724 4.550 -0.000 0.000 0.331 200 Y C 0.929 176.916 175.900 0.145 0.000 1.211 200 Y CA -0.911 57.255 58.100 0.110 0.000 1.346 200 Y CB 0.051 38.527 38.460 0.027 0.000 1.271 200 Y HN 0.322 nan 8.280 nan 0.000 0.538 201 F N 0.414 120.460 119.950 0.159 0.000 2.593 201 F HA 0.240 4.767 4.527 -0.000 0.000 0.172 201 F C 0.483 176.292 175.800 0.015 0.000 1.020 201 F CA -0.580 57.460 58.000 0.066 0.000 0.945 201 F CB -0.382 38.628 39.000 0.017 0.000 2.122 201 F HN 0.280 nan 8.300 nan 0.000 0.690 202 N N 0.468 119.210 118.700 0.070 0.000 2.521 202 N HA 0.451 5.190 4.740 -0.000 0.000 0.236 202 N C -0.843 174.671 175.510 0.005 0.000 1.067 202 N CA -0.171 52.829 53.050 -0.084 0.000 0.939 202 N CB 0.682 38.881 38.487 -0.479 0.000 1.201 202 N HN 0.465 nan 8.380 nan 0.000 0.511 203 A N 1.390 124.226 122.820 0.026 0.000 2.511 203 A HA 0.433 4.753 4.320 -0.000 0.000 0.242 203 A C 0.530 178.142 177.584 0.047 0.000 1.069 203 A CA -0.268 51.761 52.037 -0.013 0.000 0.763 203 A CB -0.439 18.512 19.000 -0.082 0.000 1.001 203 A HN 0.844 nan 8.150 nan 0.000 0.498 204 C N -0.469 118.818 119.300 -0.021 0.000 3.284 204 C HA 0.991 5.451 4.460 -0.000 0.000 0.348 204 C C 0.537 175.346 174.990 -0.301 0.000 1.448 204 C CA -0.147 58.862 59.018 -0.015 0.000 1.223 204 C CB 0.667 28.442 27.740 0.058 0.000 1.588 204 C HN 2.937 nan 8.230 nan 0.000 0.451 205 G N -0.105 108.523 108.800 -0.287 0.000 2.728 205 G HA2 0.550 4.510 3.960 -0.000 0.000 0.294 205 G HA3 0.550 4.510 3.960 -0.000 0.000 0.294 205 G C -0.586 174.070 174.900 -0.406 0.000 1.342 205 G CA 0.026 44.801 45.100 -0.542 0.000 0.866 205 G HN 3.065 nan 8.290 nan 0.000 0.534 206 A N -1.182 121.472 122.820 -0.277 0.000 2.606 206 A HA 0.737 5.057 4.320 -0.000 0.000 0.293 206 A C -0.240 177.527 177.584 0.304 0.000 1.082 206 A CA 0.248 52.313 52.037 0.046 0.000 0.685 206 A CB 1.253 20.320 19.000 0.112 0.000 1.284 206 A HN 1.815 nan 8.150 nan 0.000 0.408 207 H N 0.460 119.798 119.070 0.446 0.000 2.972 207 H HA 0.016 4.572 4.556 -0.000 0.000 0.343 207 H C 0.728 176.193 175.328 0.229 0.000 1.054 207 H CA 1.207 57.443 56.048 0.312 0.000 1.412 207 H CB 0.956 30.798 29.762 0.133 0.000 1.385 207 H HN 0.760 nan 8.280 nan 0.000 0.600 208 E N 2.672 122.777 120.200 -0.159 0.000 2.219 208 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 208 E C 1.289 178.005 176.600 0.193 0.000 0.998 208 E CA 1.373 57.791 56.400 0.030 0.000 0.818 208 E CB 0.047 29.709 29.700 -0.064 0.000 0.741 208 E HN 0.626 nan 8.360 nan 0.000 0.477 209 D N -0.698 119.948 120.400 0.410 0.000 2.263 209 D HA -0.032 4.607 4.640 -0.000 0.000 0.208 209 D C 1.336 177.809 176.300 0.288 0.000 0.971 209 D CA 1.300 55.510 54.000 0.350 0.000 0.867 209 D CB -0.259 40.749 40.800 0.346 0.000 0.929 209 D HN 0.325 nan 8.370 nan 0.000 0.492 210 G N 1.084 110.080 108.800 0.327 0.000 2.148 210 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 210 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 210 G C 0.688 175.876 174.900 0.479 0.000 0.981 210 G CA 0.837 46.153 45.100 0.360 0.000 0.670 210 G HN 0.478 nan 8.290 nan 0.000 0.528 211 D N -0.274 120.367 120.400 0.402 0.000 2.392 211 D HA 0.166 4.806 4.640 -0.000 0.000 0.206 211 D C 1.299 177.847 176.300 0.414 0.000 1.046 211 D CA 0.798 55.060 54.000 0.437 0.000 0.865 211 D CB 0.011 40.983 40.800 0.285 0.000 0.969 211 D HN 0.907 nan 8.370 nan 0.000 0.509 212 I N -3.279 117.401 120.570 0.184 0.000 2.730 212 I HA 0.846 5.015 4.170 -0.000 0.000 0.298 212 I C -0.083 175.629 176.117 -0.674 0.000 1.089 212 I CA -0.949 60.312 61.300 -0.066 0.000 1.041 212 I CB 2.607 40.535 38.000 -0.119 0.000 1.235 212 I HN -0.012 nan 8.210 nan 0.000 0.423 213 G N 3.321 111.492 108.800 -1.049 0.000 2.325 213 G HA2 0.210 4.170 3.960 -0.000 0.000 0.295 213 G HA3 0.210 4.170 3.960 -0.000 0.000 0.295 213 G C -2.051 172.430 174.900 -0.700 0.000 1.274 213 G CA -0.709 43.795 45.100 -0.992 0.000 0.857 213 G HN 0.838 nan 8.290 nan 0.000 0.499 214 E N 0.215 120.025 120.200 -0.650 0.000 2.035 214 E HA 0.378 4.728 4.350 -0.000 0.000 0.271 214 E C -0.528 176.047 176.600 -0.041 0.000 0.953 214 E CA -0.595 55.503 56.400 -0.504 0.000 0.777 214 E CB 0.287 29.401 29.700 -0.977 0.000 1.104 214 E HN 0.539 nan 8.360 nan 0.000 0.408 215 H N 3.256 122.315 119.070 -0.020 0.000 2.815 215 H HA -0.082 4.474 4.556 -0.000 0.000 0.350 215 H C 0.688 176.020 175.328 0.006 0.000 1.080 215 H CA 0.422 56.492 56.048 0.038 0.000 1.433 215 H CB 0.490 30.179 29.762 -0.123 0.000 1.432 215 H HN 0.632 nan 8.280 nan 0.000 0.592 216 Y N 1.284 121.249 120.300 -0.559 0.000 2.293 216 Y HA -0.020 4.530 4.550 -0.000 0.000 0.291 216 Y C 0.655 176.373 175.900 -0.303 0.000 1.137 216 Y CA 0.287 58.168 58.100 -0.364 0.000 1.202 216 Y CB -0.490 37.790 38.460 -0.299 0.000 0.990 216 Y HN 0.553 nan 8.280 nan 0.000 0.537 217 Q N 1.467 120.645 119.800 -1.037 0.000 2.244 217 Q HA 0.255 4.595 4.340 -0.000 0.000 0.278 217 Q C 1.116 177.068 176.000 -0.079 0.000 1.093 217 Q CA 0.938 56.456 55.803 -0.474 0.000 0.916 217 Q CB 0.327 28.838 28.738 -0.377 0.000 1.159 217 Q HN 0.790 nan 8.270 nan 0.000 0.384 218 G N 2.089 110.887 108.800 -0.003 0.000 2.179 218 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 218 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 218 G C 0.281 175.208 174.900 0.045 0.000 0.977 218 G CA 0.279 45.417 45.100 0.063 0.000 0.641 218 G HN 0.589 nan 8.290 nan 0.000 0.533 219 S N -0.158 115.559 115.700 0.029 0.000 2.584 219 S HA 0.582 5.052 4.470 -0.000 0.000 0.273 219 S C 1.616 176.218 174.600 0.002 0.000 1.311 219 S CA 1.055 59.273 58.200 0.030 0.000 1.034 219 S CB 1.091 64.315 63.200 0.040 0.000 0.939 219 S HN 1.120 nan 8.310 nan 0.000 0.513 220 T N 0.989 115.497 114.554 -0.077 0.000 3.044 220 T HA 0.306 4.656 4.350 -0.000 0.000 0.260 220 T C 0.131 174.693 174.700 -0.231 0.000 1.019 220 T CA -0.020 61.991 62.100 -0.148 0.000 0.921 220 T CB -0.380 68.356 68.868 -0.221 0.000 1.053 220 T HN 0.674 nan 8.240 nan 0.000 0.533 221 H N 0.617 119.694 119.070 0.012 0.000 2.511 221 H HA 0.491 5.046 4.556 -0.000 0.000 0.346 221 H C 1.108 176.433 175.328 -0.005 0.000 1.128 221 H CA -0.861 55.195 56.048 0.013 0.000 1.342 221 H CB 1.461 31.226 29.762 0.005 0.000 1.470 221 H HN -0.052 nan 8.280 nan 0.000 0.546 222 L N 2.485 123.785 121.223 0.127 0.000 1.965 222 L HA -0.251 4.088 4.340 -0.000 0.000 0.226 222 L C 1.745 178.600 176.870 -0.025 0.000 1.083 222 L CA 1.861 56.714 54.840 0.021 0.000 0.790 222 L CB -0.721 41.374 42.059 0.059 0.000 0.898 222 L HN 0.790 nan 8.230 nan 0.000 0.439 223 I N -0.687 119.872 120.570 -0.017 0.000 2.163 223 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 223 I C -0.284 175.808 176.117 -0.042 0.000 1.085 223 I CA 1.514 62.768 61.300 -0.077 0.000 1.347 223 I CB -1.614 36.322 38.000 -0.106 0.000 1.044 223 I HN 0.299 nan 8.210 nan 0.000 0.408 224 P HA -0.147 nan 4.420 nan 0.000 0.216 224 P C 1.851 179.160 177.300 0.016 0.000 1.150 224 P CA 1.533 64.646 63.100 0.022 0.000 0.837 224 P CB 0.012 31.721 31.700 0.015 0.000 0.786 225 I N -1.482 119.083 120.570 -0.009 0.000 2.252 225 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 225 I C 2.214 178.259 176.117 -0.121 0.000 1.102 225 I CA 1.277 62.550 61.300 -0.044 0.000 1.385 225 I CB -0.474 37.495 38.000 -0.051 0.000 1.064 225 I HN -0.114 nan 8.210 nan 0.000 0.414 226 I N 0.612 121.103 120.570 -0.131 0.000 2.179 226 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 226 I C 2.406 178.395 176.117 -0.213 0.000 1.088 226 I CA 1.544 62.741 61.300 -0.173 0.000 1.357 226 I CB -0.321 37.574 38.000 -0.175 0.000 1.051 226 I HN 0.194 nan 8.210 nan 0.000 0.409 227 L N 0.346 121.466 121.223 -0.172 0.000 2.191 227 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 227 L C 2.612 179.332 176.870 -0.249 0.000 1.103 227 L CA 1.305 56.053 54.840 -0.154 0.000 0.769 227 L CB -1.123 40.977 42.059 0.068 0.000 0.908 227 L HN 0.339 nan 8.230 nan 0.000 0.438 228 G N -0.433 108.128 108.800 -0.399 0.000 2.422 228 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 228 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 228 G C 1.742 176.215 174.900 -0.710 0.000 1.140 228 G CA 0.053 44.521 45.100 -1.054 0.000 0.775 228 G HN 0.134 nan 8.290 nan 0.000 0.545 229 R N 0.192 120.457 120.500 -0.392 0.000 2.115 229 R HA 0.031 4.371 4.340 -0.000 0.000 0.230 229 R C 2.618 178.751 176.300 -0.278 0.000 1.111 229 R CA 0.588 56.523 56.100 -0.276 0.000 0.976 229 R CB -0.950 29.232 30.300 -0.198 0.000 0.870 229 R HN 0.371 nan 8.270 nan 0.000 0.445 230 V N 1.000 120.713 119.914 -0.335 0.000 2.453 230 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 230 V C 2.413 178.318 176.094 -0.316 0.000 1.048 230 V CA 1.242 63.290 62.300 -0.420 0.000 1.049 230 V CB -0.374 31.078 31.823 -0.620 0.000 0.672 230 V HN 0.148 nan 8.190 nan 0.000 0.457 231 M N -0.140 119.313 119.600 -0.245 0.000 2.213 231 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 231 M C 2.302 178.524 176.300 -0.130 0.000 1.062 231 M CA 1.497 56.711 55.300 -0.143 0.000 1.105 231 M CB -1.333 31.139 32.600 -0.214 0.000 1.385 231 M HN 0.352 nan 8.290 nan 0.000 0.417 232 S N 0.163 115.747 115.700 -0.194 0.000 2.406 232 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 232 S C 1.520 176.081 174.600 -0.066 0.000 1.020 232 S CA 1.154 59.293 58.200 -0.102 0.000 0.965 232 S CB -0.208 62.925 63.200 -0.111 0.000 0.798 232 S HN 0.453 nan 8.310 nan 0.000 0.488 233 D N 1.223 121.566 120.400 -0.096 0.000 2.224 233 D HA 0.067 4.707 4.640 -0.000 0.000 0.205 233 D C 1.601 177.910 176.300 0.014 0.000 0.965 233 D CA 0.619 54.594 54.000 -0.041 0.000 0.852 233 D CB -0.085 40.681 40.800 -0.056 0.000 0.947 233 D HN 0.344 nan 8.370 nan 0.000 0.494 234 I N 0.428 120.994 120.570 -0.006 0.000 2.406 234 I HA 0.019 4.189 4.170 -0.000 0.000 0.249 234 I C 1.281 177.425 176.117 0.045 0.000 1.122 234 I CA 0.053 61.390 61.300 0.062 0.000 1.431 234 I CB -0.345 37.694 38.000 0.064 0.000 1.087 234 I HN -0.008 nan 8.210 nan 0.000 0.424 235 A N 1.757 124.591 122.820 0.024 0.000 2.507 235 A HA 0.187 4.507 4.320 -0.000 0.000 0.235 235 A C -2.064 175.534 177.584 0.023 0.000 1.070 235 A CA -0.736 51.316 52.037 0.025 0.000 0.768 235 A CB -0.805 18.209 19.000 0.024 0.000 1.011 235 A HN 0.058 nan 8.150 nan 0.000 0.502 236 P HA 0.086 nan 4.420 nan 0.000 0.269 236 P C -0.018 177.291 177.300 0.015 0.000 1.215 236 P CA -0.309 62.802 63.100 0.018 0.000 0.780 236 P CB 0.345 32.054 31.700 0.015 0.000 0.898 247 S N 0.441 116.144 115.700 0.006 0.000 2.655 247 S HA 0.657 5.127 4.470 -0.000 0.000 0.265 247 S C 0.604 175.207 174.600 0.007 0.000 1.240 247 S CA -0.179 58.025 58.200 0.006 0.000 0.986 247 S CB 0.936 64.138 63.200 0.004 0.000 0.985 247 S HN 0.760 nan 8.310 nan 0.000 0.562 248 T N 2.089 116.647 114.554 0.007 0.000 2.817 248 T HA 0.123 4.473 4.350 -0.000 0.000 0.293 248 T C -0.213 174.489 174.700 0.002 0.000 0.964 248 T CA -0.322 61.782 62.100 0.007 0.000 1.085 248 T CB 0.468 69.342 68.868 0.010 0.000 0.921 248 T HN 0.466 nan 8.240 nan 0.000 0.502 249 D N 2.918 123.320 120.400 0.004 0.000 2.348 249 D HA 0.043 4.683 4.640 -0.000 0.000 0.259 249 D C 0.791 177.087 176.300 -0.007 0.000 1.296 249 D CA 0.059 54.059 54.000 0.001 0.000 0.931 249 D CB 0.514 41.318 40.800 0.007 0.000 1.067 249 D HN 0.412 nan 8.370 nan 0.000 0.503 250 K N 2.708 123.097 120.400 -0.017 0.000 2.551 250 K HA 0.057 4.377 4.320 -0.000 0.000 0.192 250 K C 0.659 177.233 176.600 -0.043 0.000 1.027 250 K CA -0.053 56.214 56.287 -0.034 0.000 1.059 250 K CB 0.362 32.838 32.500 -0.040 0.000 0.831 250 K HN 0.218 nan 8.250 nan 0.000 0.508 251 R N 1.053 121.535 120.500 -0.031 0.000 2.537 251 R HA 0.051 4.391 4.340 -0.000 0.000 0.280 251 R C 0.152 176.423 176.300 -0.048 0.000 1.058 251 R CA -0.382 55.697 56.100 -0.035 0.000 1.057 251 R CB 0.311 30.599 30.300 -0.020 0.000 0.973 251 R HN -0.052 nan 8.270 nan 0.000 0.438 252 M N 5.490 125.050 119.600 -0.068 0.000 2.292 252 M HA 0.177 4.656 4.480 -0.000 0.000 0.342 252 M C -2.286 173.957 176.300 -0.095 0.000 1.538 252 M CA -2.438 52.804 55.300 -0.096 0.000 1.163 252 M CB 0.658 33.190 32.600 -0.113 0.000 1.823 252 M HN 0.252 nan 8.290 nan 0.000 0.462 253 P HA 0.210 nan 4.420 nan 0.000 0.271 253 P C -0.979 176.166 177.300 -0.259 0.000 1.220 253 P CA 0.259 63.288 63.100 -0.118 0.000 0.768 253 P CB 0.302 31.963 31.700 -0.064 0.000 0.848 254 I N 4.175 124.680 120.570 -0.109 0.000 2.382 254 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 254 I C -0.278 175.902 176.117 0.106 0.000 1.007 254 I CA -0.819 60.427 61.300 -0.089 0.000 1.142 254 I CB 0.682 38.680 38.000 -0.003 0.000 1.289 254 I HN 0.144 nan 8.210 nan 0.000 0.453 255 F N 5.011 125.005 119.950 0.073 0.000 2.541 255 F HA 0.456 4.983 4.527 -0.000 0.000 0.347 255 F C 1.145 177.056 175.800 0.185 0.000 1.242 255 F CA -0.909 57.150 58.000 0.098 0.000 1.123 255 F CB -0.488 38.564 39.000 0.087 0.000 1.354 255 F HN 0.636 nan 8.300 nan 0.000 0.621 256 G N 1.951 110.942 108.800 0.320 0.000 3.190 256 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 256 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 256 G C 0.182 175.223 174.900 0.235 0.000 1.033 256 G CA -0.376 44.864 45.100 0.233 0.000 0.797 256 G HN 0.945 nan 8.290 nan 0.000 0.567 257 T N -1.976 112.642 114.554 0.106 0.000 3.144 257 T HA 0.362 4.712 4.350 -0.000 0.000 0.290 257 T C 0.757 175.495 174.700 0.063 0.000 0.966 257 T CA 0.952 63.119 62.100 0.112 0.000 0.907 257 T CB 0.458 69.371 68.868 0.075 0.000 1.152 257 T HN 0.865 nan 8.240 nan 0.000 0.532 258 D N -0.065 120.316 120.400 -0.033 0.000 2.462 258 D HA 0.117 4.756 4.640 -0.000 0.000 0.221 258 D C -0.223 176.037 176.300 -0.068 0.000 1.173 258 D CA -0.600 53.366 54.000 -0.057 0.000 0.831 258 D CB -0.555 40.185 40.800 -0.100 0.000 1.001 258 D HN 0.346 nan 8.370 nan 0.000 0.499 259 Y N 1.150 121.483 120.300 0.054 0.000 2.426 259 Y HA 0.234 4.784 4.550 -0.000 0.000 0.344 259 Y C -1.421 174.511 175.900 0.054 0.000 1.256 259 Y CA -1.692 56.444 58.100 0.060 0.000 1.451 259 Y CB 0.294 38.801 38.460 0.079 0.000 1.342 259 Y HN -0.136 nan 8.280 nan 0.000 0.600 260 P HA 0.021 nan 4.420 nan 0.000 0.249 260 P C -0.705 176.669 177.300 0.124 0.000 1.686 260 P CA 0.230 63.411 63.100 0.137 0.000 0.873 260 P CB -0.507 31.261 31.700 0.112 0.000 1.828 261 T N -4.879 109.764 114.554 0.147 0.000 2.926 261 T HA 0.461 4.810 4.350 -0.000 0.000 0.289 261 T C -1.887 172.871 174.700 0.096 0.000 1.054 261 T CA -2.375 59.800 62.100 0.125 0.000 1.015 261 T CB 1.185 70.148 68.868 0.159 0.000 1.167 261 T HN -0.298 nan 8.240 nan 0.000 0.526 262 P HA -0.116 nan 4.420 nan 0.000 0.216 262 P C 0.739 178.076 177.300 0.062 0.000 1.157 262 P CA 1.594 64.729 63.100 0.059 0.000 0.880 262 P CB -0.024 31.708 31.700 0.053 0.000 0.791 263 D N -3.561 116.884 120.400 0.076 0.000 2.395 263 D HA 0.201 4.841 4.640 -0.000 0.000 0.213 263 D C 1.277 177.631 176.300 0.090 0.000 1.110 263 D CA 0.306 54.349 54.000 0.071 0.000 0.835 263 D CB -0.394 40.445 40.800 0.064 0.000 0.965 263 D HN 0.232 nan 8.370 nan 0.000 0.505 264 G N 0.079 108.949 108.800 0.117 0.000 2.225 264 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 264 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 264 G C 0.484 175.530 174.900 0.242 0.000 0.988 264 G CA 0.547 45.740 45.100 0.155 0.000 0.625 264 G HN 0.848 nan 8.290 nan 0.000 0.527 265 T N -1.672 113.000 114.554 0.197 0.000 2.945 265 T HA 0.583 4.933 4.350 -0.000 0.000 0.286 265 T C 0.706 175.467 174.700 0.101 0.000 1.025 265 T CA -0.189 62.033 62.100 0.203 0.000 1.039 265 T CB 1.872 70.820 68.868 0.133 0.000 1.068 265 T HN 0.700 nan 8.240 nan 0.000 0.497 266 C N 2.243 121.515 119.300 -0.046 0.000 2.563 266 C HA 0.361 4.820 4.460 -0.000 0.000 0.411 266 C C 0.754 175.743 174.990 -0.002 0.000 1.386 266 C CA -0.643 58.275 59.018 -0.168 0.000 1.703 266 C CB -1.079 26.501 27.740 -0.268 0.000 2.596 266 C HN 0.706 nan 8.230 nan 0.000 0.605 267 V N 6.096 126.017 119.914 0.011 0.000 2.435 267 V HA 0.601 4.720 4.120 -0.000 0.000 0.290 267 V C 0.202 176.248 176.094 -0.080 0.000 1.030 267 V CA -0.421 61.898 62.300 0.033 0.000 0.881 267 V CB 1.290 33.164 31.823 0.084 0.000 0.983 267 V HN 0.790 nan 8.190 nan 0.000 0.445 268 R N 1.910 122.398 120.500 -0.019 0.000 2.888 268 R HA 0.472 4.812 4.340 -0.000 0.000 0.264 268 R C -1.344 174.855 176.300 -0.168 0.000 1.045 268 R CA -0.871 55.119 56.100 -0.184 0.000 0.962 268 R CB 1.975 32.052 30.300 -0.371 0.000 1.210 268 R HN 0.696 nan 8.270 nan 0.000 0.479 269 D N 1.367 121.639 120.400 -0.213 0.000 2.441 269 D HA 0.197 4.837 4.640 -0.000 0.000 0.231 269 D C -0.977 175.229 176.300 -0.157 0.000 1.073 269 D CA -0.377 53.590 54.000 -0.055 0.000 0.850 269 D CB 0.285 41.078 40.800 -0.011 0.000 1.062 269 D HN 0.262 nan 8.370 nan 0.000 0.524 270 Y N 2.404 122.789 120.300 0.141 0.000 2.504 270 Y HA 0.295 4.845 4.550 -0.000 0.000 0.351 270 Y C 0.544 176.493 175.900 0.081 0.000 0.988 270 Y CA -0.627 57.519 58.100 0.076 0.000 1.239 270 Y CB 1.301 39.751 38.460 -0.017 0.000 1.128 270 Y HN 0.089 nan 8.280 nan 0.000 0.525 271 V N 5.039 125.050 119.914 0.162 0.000 2.435 271 V HA 0.271 4.391 4.120 -0.000 0.000 0.290 271 V C -0.211 175.935 176.094 0.087 0.000 1.030 271 V CA -0.698 61.702 62.300 0.167 0.000 0.881 271 V CB 0.867 32.821 31.823 0.219 0.000 0.983 271 V HN 0.744 nan 8.190 nan 0.000 0.445 272 H N 5.158 124.215 119.070 -0.022 0.000 2.964 272 H HA 0.082 4.638 4.556 -0.000 0.000 0.328 272 H C 1.172 176.390 175.328 -0.184 0.000 1.030 272 H CA 0.991 56.921 56.048 -0.197 0.000 1.445 272 H CB 1.990 31.478 29.762 -0.456 0.000 1.449 272 H HN 0.726 nan 8.280 nan 0.000 0.581 273 V N 2.509 122.197 119.914 -0.378 0.000 2.688 273 V HA -0.243 3.876 4.120 -0.000 0.000 0.256 273 V C 2.444 178.488 176.094 -0.083 0.000 1.084 273 V CA 1.538 63.596 62.300 -0.403 0.000 1.103 273 V CB -1.267 29.976 31.823 -0.967 0.000 0.688 273 V HN 0.628 nan 8.190 nan 0.000 0.480 274 C N 0.537 119.999 119.300 0.269 0.000 2.446 274 C HA -0.016 4.443 4.460 -0.000 0.000 0.279 274 C C 2.452 177.563 174.990 0.202 0.000 1.366 274 C CA 0.920 60.070 59.018 0.220 0.000 1.763 274 C CB -1.062 26.765 27.740 0.144 0.000 1.929 274 C HN 0.609 nan 8.230 nan 0.000 0.509 275 D N 0.790 121.338 120.400 0.247 0.000 2.194 275 D HA -0.006 4.634 4.640 -0.000 0.000 0.204 275 D C 2.112 178.708 176.300 0.493 0.000 0.964 275 D CA 0.836 55.051 54.000 0.358 0.000 0.846 275 D CB -0.269 40.728 40.800 0.330 0.000 0.962 275 D HN 0.434 nan 8.370 nan 0.000 0.490 276 L N 0.806 122.167 121.223 0.230 0.000 2.056 276 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 276 L C 2.564 179.497 176.870 0.105 0.000 1.078 276 L CA 1.000 55.854 54.840 0.024 0.000 0.749 276 L CB -0.414 41.469 42.059 -0.294 0.000 0.901 276 L HN -0.033 nan 8.230 nan 0.000 0.433 277 A N 0.420 123.286 122.820 0.077 0.000 1.883 277 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 277 A C 2.533 180.287 177.584 0.284 0.000 1.186 277 A CA 2.232 54.359 52.037 0.150 0.000 0.624 277 A CB -0.817 18.292 19.000 0.181 0.000 0.822 277 A HN 0.530 nan 8.150 nan 0.000 0.444 278 S N 0.023 115.887 115.700 0.273 0.000 2.419 278 S HA 0.073 4.543 4.470 -0.000 0.000 0.233 278 S C 1.995 176.748 174.600 0.255 0.000 1.016 278 S CA 1.277 59.641 58.200 0.273 0.000 0.974 278 S CB -0.577 62.784 63.200 0.269 0.000 0.786 278 S HN 0.917 nan 8.310 nan 0.000 0.492 279 A N 1.480 124.403 122.820 0.172 0.000 1.969 279 A HA -0.021 4.298 4.320 -0.000 0.000 0.218 279 A C 1.921 179.401 177.584 -0.173 0.000 1.169 279 A CA 1.523 53.434 52.037 -0.209 0.000 0.635 279 A CB -0.976 17.551 19.000 -0.789 0.000 0.810 279 A HN 0.670 nan 8.150 nan 0.000 0.445 280 H N -0.323 118.652 119.070 -0.158 0.000 2.395 280 H HA 0.078 4.634 4.556 -0.000 0.000 0.299 280 H C 1.839 177.189 175.328 0.036 0.000 1.070 280 H CA 1.529 57.453 56.048 -0.206 0.000 1.356 280 H CB -0.187 29.148 29.762 -0.711 0.000 1.401 280 H HN 0.456 nan 8.280 nan 0.000 0.524 281 I N 0.011 120.771 120.570 0.315 0.000 2.315 281 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 281 I C 1.748 177.973 176.117 0.179 0.000 1.117 281 I CA 1.004 62.482 61.300 0.297 0.000 1.404 281 I CB -0.164 37.994 38.000 0.263 0.000 1.071 281 I HN 0.209 nan 8.210 nan 0.000 0.419 282 L N 0.401 121.690 121.223 0.110 0.000 2.141 282 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 282 L C 2.822 179.711 176.870 0.032 0.000 1.094 282 L CA 1.075 55.953 54.840 0.062 0.000 0.763 282 L CB -0.643 41.427 42.059 0.019 0.000 0.908 282 L HN 0.215 nan 8.230 nan 0.000 0.437 283 A N 0.120 122.920 122.820 -0.034 0.000 1.930 283 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 283 A C 2.254 179.892 177.584 0.090 0.000 1.175 283 A CA 1.171 53.189 52.037 -0.033 0.000 0.627 283 A CB -0.567 18.350 19.000 -0.138 0.000 0.815 283 A HN 0.325 nan 8.150 nan 0.000 0.443 284 L N -0.731 120.548 121.223 0.093 0.000 2.046 284 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 284 L C 2.364 179.298 176.870 0.107 0.000 1.077 284 L CA 1.949 56.844 54.840 0.093 0.000 0.747 284 L CB -0.502 41.610 42.059 0.089 0.000 0.896 284 L HN 0.501 nan 8.230 nan 0.000 0.432 285 D N -1.290 119.194 120.400 0.139 0.000 2.178 285 D HA -0.259 4.381 4.640 -0.000 0.000 0.202 285 D C 2.029 178.400 176.300 0.118 0.000 0.974 285 D CA 0.887 54.964 54.000 0.128 0.000 0.841 285 D CB 0.033 40.911 40.800 0.129 0.000 0.953 285 D HN 0.284 nan 8.370 nan 0.000 0.478 286 Y N 0.530 120.846 120.300 0.026 0.000 2.109 286 Y HA -0.172 4.378 4.550 -0.000 0.000 0.285 286 Y C 2.244 178.162 175.900 0.030 0.000 1.131 286 Y CA 2.036 60.153 58.100 0.029 0.000 1.121 286 Y CB -0.580 37.894 38.460 0.025 0.000 0.987 286 Y HN 0.024 nan 8.280 nan 0.000 0.495 287 V N -1.005 119.014 119.914 0.174 0.000 2.594 287 V HA -0.233 3.886 4.120 -0.000 0.000 0.253 287 V C 1.983 178.048 176.094 -0.048 0.000 1.069 287 V CA 2.198 64.525 62.300 0.045 0.000 1.082 287 V CB -1.026 30.841 31.823 0.073 0.000 0.680 287 V HN 0.560 nan 8.190 nan 0.000 0.469 288 E N 0.864 121.055 120.200 -0.014 0.000 2.204 288 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 288 E C 2.035 178.612 176.600 -0.038 0.000 0.989 288 E CA 1.064 57.455 56.400 -0.016 0.000 0.824 288 E CB -0.057 29.657 29.700 0.022 0.000 0.756 288 E HN 0.694 nan 8.360 nan 0.000 0.477 289 K N 0.047 120.401 120.400 -0.077 0.000 2.426 289 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 289 K C 0.277 176.807 176.600 -0.116 0.000 1.028 289 K CA -0.167 56.066 56.287 -0.089 0.000 1.047 289 K CB 0.305 32.742 32.500 -0.104 0.000 0.821 289 K HN 0.145 nan 8.250 nan 0.000 0.513 290 L N 1.086 122.219 121.223 -0.149 0.000 2.426 290 L HA 0.118 4.458 4.340 -0.000 0.000 0.271 290 L C 0.794 177.665 176.870 0.001 0.000 1.169 290 L CA -0.368 54.416 54.840 -0.093 0.000 0.836 290 L CB 0.760 42.741 42.059 -0.130 0.000 1.112 290 L HN 0.112 nan 8.230 nan 0.000 0.465 291 G N 2.015 110.871 108.800 0.094 0.000 2.788 291 G HA2 0.458 4.418 3.960 -0.000 0.000 0.293 291 G HA3 0.458 4.418 3.960 -0.000 0.000 0.293 291 G C -2.340 172.691 174.900 0.217 0.000 1.305 291 G CA -1.009 44.161 45.100 0.116 0.000 1.005 291 G HN 0.387 nan 8.290 nan 0.000 0.496 292 P HA -0.053 nan 4.420 nan 0.000 0.226 292 P C 0.886 178.219 177.300 0.055 0.000 1.146 292 P CA 0.911 64.094 63.100 0.138 0.000 0.773 292 P CB 0.277 32.027 31.700 0.085 0.000 0.772 293 N N -1.332 117.399 118.700 0.053 0.000 2.205 293 N HA 0.026 4.766 4.740 -0.000 0.000 0.201 293 N C 0.044 175.556 175.510 0.002 0.000 1.128 293 N CA 0.365 53.419 53.050 0.008 0.000 0.867 293 N CB 0.308 38.804 38.487 0.015 0.000 0.996 293 N HN 0.160 nan 8.380 nan 0.000 0.503 294 D N 0.414 120.848 120.400 0.056 0.000 2.525 294 D HA 0.036 4.676 4.640 -0.000 0.000 0.229 294 D C 1.502 177.793 176.300 -0.014 0.000 1.202 294 D CA -0.041 54.014 54.000 0.092 0.000 0.828 294 D CB 0.758 41.666 40.800 0.179 0.000 1.008 294 D HN 0.046 nan 8.370 nan 0.000 0.493 295 K N 1.367 121.511 120.400 -0.427 0.000 2.113 295 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 295 K C 1.806 178.159 176.600 -0.412 0.000 1.047 295 K CA 1.679 57.373 56.287 -0.990 0.000 0.928 295 K CB -0.114 32.010 32.500 -0.626 0.000 0.716 295 K HN 0.066 nan 8.250 nan 0.000 0.446 296 S N -0.425 115.189 115.700 -0.143 0.000 2.507 296 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 296 S C 1.191 175.845 174.600 0.090 0.000 0.988 296 S CA 0.729 58.919 58.200 -0.017 0.000 0.944 296 S CB -0.085 63.112 63.200 -0.005 0.000 0.762 296 S HN 0.316 nan 8.310 nan 0.000 0.526 297 K N -0.465 120.034 120.400 0.165 0.000 2.399 297 K HA 0.252 4.572 4.320 -0.000 0.000 0.204 297 K C 0.267 177.102 176.600 0.391 0.000 1.023 297 K CA -0.247 56.195 56.287 0.259 0.000 1.127 297 K CB 0.059 32.718 32.500 0.266 0.000 0.856 297 K HN 0.222 nan 8.250 nan 0.000 0.514 298 Y N 0.094 120.474 120.300 0.132 0.000 2.333 298 Y HA -0.075 4.474 4.550 -0.000 0.000 0.290 298 Y C 0.523 176.545 175.900 0.203 0.000 1.144 298 Y CA 0.373 58.562 58.100 0.147 0.000 1.228 298 Y CB -0.058 38.473 38.460 0.118 0.000 0.985 298 Y HN -0.032 nan 8.280 nan 0.000 0.542 299 F N 0.718 120.784 119.950 0.192 0.000 2.477 299 F HA 0.547 5.074 4.527 -0.000 0.000 0.335 299 F C -0.353 175.459 175.800 0.019 0.000 1.130 299 F CA -1.220 56.830 58.000 0.082 0.000 0.948 299 F CB 0.971 39.996 39.000 0.041 0.000 1.154 299 F HN -0.193 nan 8.300 nan 0.000 0.439 300 S N 4.834 120.060 115.700 -0.790 0.000 2.588 300 S HA 0.892 5.362 4.470 -0.000 0.000 0.275 300 S C -1.071 172.919 174.600 -1.018 0.000 1.130 300 S CA -0.595 57.123 58.200 -0.804 0.000 0.855 300 S CB 1.541 64.420 63.200 -0.535 0.000 1.116 300 S HN 1.119 nan 8.310 nan 0.000 0.472 301 V N -1.292 118.018 119.914 -1.005 0.000 2.876 301 V HA 0.937 5.057 4.120 -0.000 0.000 0.312 301 V C -1.731 173.809 176.094 -0.924 0.000 1.085 301 V CA -0.942 60.919 62.300 -0.732 0.000 0.945 301 V CB 1.119 32.708 31.823 -0.390 0.000 1.017 301 V HN 0.866 nan 8.190 nan 0.000 0.428 302 F N 1.268 121.136 119.950 -0.136 0.000 2.581 302 F HA 0.603 5.129 4.527 -0.000 0.000 0.311 302 F C -0.140 175.638 175.800 -0.036 0.000 1.113 302 F CA -0.729 57.204 58.000 -0.113 0.000 0.935 302 F CB 2.251 41.124 39.000 -0.211 0.000 1.232 302 F HN 0.482 nan 8.300 nan 0.000 0.445 303 N N 3.106 121.934 118.700 0.213 0.000 2.422 303 N HA 0.499 5.239 4.740 -0.000 0.000 0.266 303 N C -1.124 174.433 175.510 0.078 0.000 1.007 303 N CA -0.297 52.905 53.050 0.254 0.000 0.941 303 N CB 1.299 39.936 38.487 0.249 0.000 1.115 303 N HN 0.505 nan 8.380 nan 0.000 0.492 304 L N 1.839 123.124 121.223 0.103 0.000 2.277 304 L HA 0.708 5.048 4.340 -0.000 0.000 0.284 304 L C 0.816 177.750 176.870 0.107 0.000 1.028 304 L CA -0.591 54.188 54.840 -0.101 0.000 0.835 304 L CB 1.107 42.982 42.059 -0.307 0.000 1.215 304 L HN 0.516 nan 8.230 nan 0.000 0.425 305 G N 0.159 109.034 108.800 0.126 0.000 2.645 305 G HA2 0.380 4.340 3.960 -0.000 0.000 0.292 305 G HA3 0.380 4.340 3.960 -0.000 0.000 0.292 305 G C 0.307 175.289 174.900 0.136 0.000 1.415 305 G CA 0.175 45.292 45.100 0.029 0.000 0.785 305 G HN 0.410 nan 8.290 nan 0.000 0.483 306 T N -2.862 111.731 114.554 0.064 0.000 3.081 306 T HA 0.253 4.603 4.350 -0.000 0.000 0.250 306 T C 1.389 176.091 174.700 0.002 0.000 1.100 306 T CA 1.237 63.365 62.100 0.047 0.000 1.038 306 T CB 0.016 68.945 68.868 0.101 0.000 0.962 306 T HN 1.461 nan 8.240 nan 0.000 0.516 307 S N -0.057 115.613 115.700 -0.049 0.000 3.084 307 S HA -0.173 4.297 4.470 -0.000 0.000 0.277 307 S C 0.274 174.857 174.600 -0.028 0.000 1.295 307 S CA 0.987 59.148 58.200 -0.064 0.000 1.170 307 S CB -1.355 61.821 63.200 -0.041 0.000 1.412 307 S HN 0.925 nan 8.310 nan 0.000 0.669 308 R N 0.516 121.018 120.500 0.004 0.000 2.562 308 R HA 0.572 4.911 4.340 -0.000 0.000 0.298 308 R C 0.115 176.425 176.300 0.016 0.000 0.961 308 R CA 0.060 56.159 56.100 -0.002 0.000 0.881 308 R CB 1.309 31.628 30.300 0.032 0.000 1.159 308 R HN 0.181 nan 8.270 nan 0.000 0.450 309 G N 2.409 111.162 108.800 -0.079 0.000 2.420 309 G HA2 0.522 4.482 3.960 -0.000 0.000 0.331 309 G HA3 0.522 4.482 3.960 -0.000 0.000 0.331 309 G C -1.762 173.066 174.900 -0.121 0.000 1.168 309 G CA -0.335 44.747 45.100 -0.030 0.000 0.936 309 G HN 0.466 nan 8.290 nan 0.000 0.479 310 Y N 0.458 120.843 120.300 0.142 0.000 2.406 310 Y HA 0.478 5.028 4.550 -0.000 0.000 0.340 310 Y C 0.769 176.763 175.900 0.157 0.000 0.975 310 Y CA -0.828 57.360 58.100 0.147 0.000 1.056 310 Y CB 2.378 40.928 38.460 0.150 0.000 1.210 310 Y HN 0.743 nan 8.280 nan 0.000 0.448 311 S N 0.200 116.038 115.700 0.229 0.000 2.624 311 S HA 0.246 4.716 4.470 -0.000 0.000 0.263 311 S C 0.936 175.627 174.600 0.152 0.000 1.287 311 S CA -0.613 57.686 58.200 0.165 0.000 0.990 311 S CB 1.025 64.295 63.200 0.117 0.000 0.950 311 S HN 0.461 nan 8.310 nan 0.000 0.561 312 V N 1.782 121.760 119.914 0.106 0.000 2.392 312 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 312 V C 2.904 179.011 176.094 0.021 0.000 1.059 312 V CA 2.004 64.338 62.300 0.056 0.000 1.051 312 V CB -1.092 30.751 31.823 0.033 0.000 0.658 312 V HN 0.786 nan 8.190 nan 0.000 0.455 313 R N -0.037 120.487 120.500 0.040 0.000 2.081 313 R HA -0.169 4.170 4.340 -0.000 0.000 0.235 313 R C 2.301 178.615 176.300 0.024 0.000 1.131 313 R CA 1.730 57.844 56.100 0.024 0.000 0.960 313 R CB -0.313 30.009 30.300 0.037 0.000 0.856 313 R HN 0.645 nan 8.270 nan 0.000 0.436 314 E N 0.205 120.444 120.200 0.065 0.000 2.106 314 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 314 E C 2.053 178.680 176.600 0.045 0.000 0.984 314 E CA 1.122 57.581 56.400 0.099 0.000 0.806 314 E CB 0.008 29.828 29.700 0.201 0.000 0.750 314 E HN 0.090 nan 8.360 nan 0.000 0.458 315 V N 1.590 121.492 119.914 -0.021 0.000 2.343 315 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 315 V C 2.242 178.233 176.094 -0.172 0.000 1.051 315 V CA 1.488 63.671 62.300 -0.196 0.000 1.036 315 V CB -0.367 31.277 31.823 -0.297 0.000 0.654 315 V HN 0.266 nan 8.190 nan 0.000 0.451 316 I N -0.003 120.496 120.570 -0.118 0.000 2.286 316 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 316 I C 2.611 178.667 176.117 -0.103 0.000 1.115 316 I CA 1.568 62.797 61.300 -0.118 0.000 1.392 316 I CB -0.296 37.649 38.000 -0.092 0.000 1.065 316 I HN 0.340 nan 8.210 nan 0.000 0.418 317 E N 0.965 121.125 120.200 -0.068 0.000 2.072 317 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 317 E C 2.133 178.691 176.600 -0.069 0.000 0.985 317 E CA 1.229 57.598 56.400 -0.052 0.000 0.801 317 E CB -0.187 29.504 29.700 -0.016 0.000 0.750 317 E HN 0.236 nan 8.360 nan 0.000 0.452 318 V N 0.758 120.621 119.914 -0.084 0.000 2.407 318 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 318 V C 2.342 178.352 176.094 -0.139 0.000 1.055 318 V CA 1.780 64.017 62.300 -0.105 0.000 1.049 318 V CB -0.922 30.804 31.823 -0.162 0.000 0.662 318 V HN 0.430 nan 8.190 nan 0.000 0.455 319 A N -0.149 122.566 122.820 -0.175 0.000 1.933 319 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 319 A C 2.371 179.818 177.584 -0.229 0.000 1.175 319 A CA 1.687 53.589 52.037 -0.225 0.000 0.628 319 A CB -0.456 18.401 19.000 -0.239 0.000 0.814 319 A HN 0.505 nan 8.150 nan 0.000 0.444 320 R N -0.572 119.830 120.500 -0.162 0.000 2.073 320 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 320 R C 2.343 178.574 176.300 -0.115 0.000 1.134 320 R CA 1.774 57.796 56.100 -0.129 0.000 0.952 320 R CB -0.245 30.002 30.300 -0.088 0.000 0.850 320 R HN 0.553 nan 8.270 nan 0.000 0.433 321 K N -0.195 120.148 120.400 -0.095 0.000 2.155 321 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 321 K C 1.633 178.190 176.600 -0.070 0.000 1.052 321 K CA 1.365 57.612 56.287 -0.067 0.000 0.948 321 K CB 0.224 32.699 32.500 -0.042 0.000 0.728 321 K HN 0.073 nan 8.250 nan 0.000 0.448 322 T N -0.143 114.345 114.554 -0.110 0.000 2.812 322 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 322 T C 1.816 176.408 174.700 -0.179 0.000 1.042 322 T CA 1.815 63.855 62.100 -0.101 0.000 1.140 322 T CB -0.181 68.616 68.868 -0.119 0.000 0.870 322 T HN 0.523 nan 8.240 nan 0.000 0.445 323 T N -1.275 113.055 114.554 -0.374 0.000 3.035 323 T HA 0.342 4.692 4.350 -0.000 0.000 0.259 323 T C 1.864 176.534 174.700 -0.049 0.000 1.078 323 T CA 0.942 62.765 62.100 -0.462 0.000 1.132 323 T CB -0.243 68.135 68.868 -0.817 0.000 0.900 323 T HN 0.516 nan 8.240 nan 0.000 0.480 324 G N 1.339 110.083 108.800 -0.094 0.000 2.143 324 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 324 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 324 G C -0.062 174.691 174.900 -0.245 0.000 0.991 324 G CA 0.208 45.233 45.100 -0.125 0.000 0.689 324 G HN 0.755 nan 8.290 nan 0.000 0.522 325 H N -0.712 118.272 119.070 -0.144 0.000 2.567 325 H HA 0.310 4.866 4.556 -0.000 0.000 0.345 325 H C -1.542 173.716 175.328 -0.117 0.000 1.169 325 H CA -1.261 54.713 56.048 -0.123 0.000 1.227 325 H CB 2.012 31.676 29.762 -0.163 0.000 1.607 325 H HN -0.002 nan 8.280 nan 0.000 0.534 326 P HA -0.003 nan 4.420 nan 0.000 0.216 326 P C 0.090 177.370 177.300 -0.034 0.000 1.153 326 P CA 0.672 63.761 63.100 -0.018 0.000 0.844 326 P CB 0.484 32.176 31.700 -0.013 0.000 0.787 327 I N -2.325 118.222 120.570 -0.039 0.000 7.174 327 I HA -0.182 3.988 4.170 -0.000 0.000 0.126 327 I C -2.183 173.896 176.117 -0.062 0.000 1.730 327 I CA -0.664 60.591 61.300 -0.075 0.000 2.263 327 I CB -1.649 36.285 38.000 -0.110 0.000 3.407 327 I HN 0.056 nan 8.210 nan 0.000 0.233 328 P HA 0.162 nan 4.420 nan 0.000 0.264 328 P C -0.060 177.214 177.300 -0.044 0.000 1.193 328 P CA 0.036 63.114 63.100 -0.038 0.000 0.763 328 P CB 0.801 32.483 31.700 -0.029 0.000 0.810 329 V N 1.633 121.525 119.914 -0.036 0.000 2.881 329 V HA 0.851 4.971 4.120 -0.000 0.000 0.316 329 V C -0.370 175.712 176.094 -0.020 0.000 1.070 329 V CA -1.082 61.196 62.300 -0.037 0.000 0.976 329 V CB 2.171 33.971 31.823 -0.038 0.000 1.038 329 V HN 0.627 nan 8.190 nan 0.000 0.446 330 R N 0.872 121.363 120.500 -0.014 0.000 2.651 330 R HA 0.658 4.998 4.340 -0.000 0.000 0.278 330 R C -1.187 175.125 176.300 0.020 0.000 1.010 330 R CA -0.688 55.415 56.100 0.005 0.000 0.896 330 R CB 2.248 32.555 30.300 0.012 0.000 1.211 330 R HN 0.782 nan 8.270 nan 0.000 0.456 331 E N 2.363 122.582 120.200 0.032 0.000 2.227 331 E HA 0.355 4.705 4.350 -0.000 0.000 0.282 331 E C -0.498 176.147 176.600 0.076 0.000 1.015 331 E CA -0.769 55.663 56.400 0.053 0.000 0.823 331 E CB 1.568 31.295 29.700 0.044 0.000 1.081 331 E HN 0.508 nan 8.360 nan 0.000 0.396 332 C N 1.876 121.251 119.300 0.126 0.000 2.967 332 C HA 0.692 5.152 4.460 -0.000 0.000 0.372 332 C C 0.979 176.045 174.990 0.127 0.000 1.455 332 C CA -0.763 58.340 59.018 0.141 0.000 1.638 332 C CB 1.163 29.046 27.740 0.238 0.000 2.096 332 C HN 0.898 nan 8.230 nan 0.000 0.466 333 G N 0.126 108.972 108.800 0.075 0.000 2.572 333 G HA2 0.469 4.429 3.960 -0.000 0.000 0.261 333 G HA3 0.469 4.429 3.960 -0.000 0.000 0.261 333 G C -0.401 174.529 174.900 0.051 0.000 1.197 333 G CA -0.471 44.647 45.100 0.030 0.000 0.870 333 G HN 0.743 nan 8.290 nan 0.000 0.548 334 R N -0.217 120.296 120.500 0.022 0.000 2.698 334 R HA 0.081 4.420 4.340 -0.000 0.000 0.266 334 R C 0.566 176.872 176.300 0.011 0.000 1.026 334 R CA -0.035 56.120 56.100 0.092 0.000 1.102 334 R CB 0.589 30.885 30.300 -0.007 0.000 0.978 334 R HN 0.443 nan 8.270 nan 0.000 0.436 335 R N 2.818 123.344 120.500 0.042 0.000 2.207 335 R HA 0.021 4.361 4.340 -0.000 0.000 0.334 335 R C -0.596 175.698 176.300 -0.010 0.000 1.013 335 R CA -0.432 55.588 56.100 -0.133 0.000 0.858 335 R CB 0.788 30.981 30.300 -0.178 0.000 1.094 335 R HN 0.513 nan 8.270 nan 0.000 0.457 336 E N 2.370 122.542 120.200 -0.047 0.000 2.465 336 E HA 0.054 4.404 4.350 -0.000 0.000 0.260 336 E C 0.875 177.470 176.600 -0.009 0.000 0.980 336 E CA 1.215 57.609 56.400 -0.011 0.000 0.927 336 E CB 0.901 30.581 29.700 -0.034 0.000 0.934 336 E HN 0.969 nan 8.360 nan 0.000 0.459 337 G N 3.469 112.285 108.800 0.026 0.000 2.211 337 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.201 337 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.201 337 G C -0.283 174.644 174.900 0.045 0.000 0.997 337 G CA -0.311 44.801 45.100 0.020 0.000 0.652 337 G HN 0.476 nan 8.290 nan 0.000 0.500 338 D N 2.261 122.706 120.400 0.075 0.000 2.295 338 D HA 0.532 5.171 4.640 -0.000 0.000 0.248 338 D C -2.146 174.186 176.300 0.054 0.000 1.154 338 D CA -0.972 53.063 54.000 0.058 0.000 0.857 338 D CB 1.625 42.460 40.800 0.057 0.000 1.117 338 D HN 0.121 nan 8.370 nan 0.000 0.468 339 P HA 0.196 nan 4.420 nan 0.000 0.277 339 P C 0.165 177.427 177.300 -0.064 0.000 1.240 339 P CA -0.400 62.727 63.100 0.044 0.000 0.798 339 P CB 1.106 32.847 31.700 0.068 0.000 0.979 340 A N 1.738 124.556 122.820 -0.002 0.000 1.930 340 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 340 A C 0.323 177.927 177.584 0.032 0.000 1.175 340 A CA 1.618 53.598 52.037 -0.095 0.000 0.627 340 A CB -0.838 18.252 19.000 0.150 0.000 0.815 340 A HN 0.616 nan 8.150 nan 0.000 0.443 341 Y N -1.402 118.881 120.300 -0.028 0.000 2.433 341 Y HA 0.597 5.147 4.550 -0.000 0.000 0.337 341 Y C -1.557 174.368 175.900 0.042 0.000 1.026 341 Y CA -1.386 56.719 58.100 0.008 0.000 1.037 341 Y CB 1.396 39.871 38.460 0.024 0.000 1.245 341 Y HN 0.010 nan 8.280 nan 0.000 0.443 342 L N 7.887 128.929 121.223 -0.302 0.000 2.573 342 L HA 0.556 4.896 4.340 -0.000 0.000 0.260 342 L C -1.545 175.244 176.870 -0.135 0.000 0.997 342 L CA -0.667 54.108 54.840 -0.108 0.000 0.890 342 L CB 1.550 43.585 42.059 -0.041 0.000 1.179 342 L HN 0.439 nan 8.230 nan 0.000 0.439 343 V N 1.433 121.209 119.914 -0.230 0.000 2.656 343 V HA 0.756 4.875 4.120 -0.000 0.000 0.307 343 V C 0.138 176.109 176.094 -0.206 0.000 1.051 343 V CA -0.572 61.597 62.300 -0.219 0.000 0.893 343 V CB 2.086 33.674 31.823 -0.390 0.000 0.999 343 V HN 0.692 nan 8.190 nan 0.000 0.426 344 A N 3.017 125.407 122.820 -0.716 0.000 2.306 344 A HA 0.895 5.215 4.320 -0.000 0.000 0.314 344 A C 0.122 177.491 177.584 -0.357 0.000 1.164 344 A CA -0.234 51.253 52.037 -0.916 0.000 0.822 344 A CB 1.123 19.039 19.000 -1.808 0.000 1.130 344 A HN 1.392 nan 8.150 nan 0.000 0.496 345 A N 1.504 124.195 122.820 -0.215 0.000 2.249 345 A HA 0.583 4.903 4.320 -0.000 0.000 0.314 345 A C 0.366 177.925 177.584 -0.041 0.000 1.290 345 A CA -0.353 51.634 52.037 -0.083 0.000 0.893 345 A CB 0.334 19.308 19.000 -0.043 0.000 1.165 345 A HN 0.826 nan 8.150 nan 0.000 0.530 346 S N 1.983 117.695 115.700 0.019 0.000 2.562 346 S HA 0.064 4.534 4.470 -0.000 0.000 0.246 346 S C 0.516 175.197 174.600 0.136 0.000 1.056 346 S CA -0.411 57.858 58.200 0.115 0.000 1.042 346 S CB -0.084 63.278 63.200 0.270 0.000 0.822 346 S HN 0.779 nan 8.310 nan 0.000 0.465 347 D N 2.346 122.799 120.400 0.088 0.000 2.104 347 D HA -0.121 4.518 4.640 -0.000 0.000 0.194 347 D C 1.891 178.258 176.300 0.111 0.000 0.994 347 D CA 1.041 55.090 54.000 0.082 0.000 0.830 347 D CB 0.120 40.954 40.800 0.057 0.000 0.959 347 D HN 0.185 nan 8.370 nan 0.000 0.452 348 K N 0.933 121.420 120.400 0.145 0.000 2.032 348 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 348 K C 2.120 178.857 176.600 0.229 0.000 1.048 348 K CA 0.986 57.407 56.287 0.223 0.000 0.927 348 K CB -0.546 32.113 32.500 0.266 0.000 0.712 348 K HN 0.074 nan 8.250 nan 0.000 0.441 349 A N 1.353 124.280 122.820 0.179 0.000 1.902 349 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 349 A C 2.253 179.842 177.584 0.007 0.000 1.181 349 A CA 1.561 53.521 52.037 -0.128 0.000 0.623 349 A CB -0.383 18.564 19.000 -0.087 0.000 0.818 349 A HN 0.286 nan 8.150 nan 0.000 0.443 350 R N -0.685 119.907 120.500 0.152 0.000 2.066 350 R HA -0.117 4.222 4.340 -0.000 0.000 0.232 350 R C 2.393 178.730 176.300 0.063 0.000 1.131 350 R CA 1.521 57.697 56.100 0.127 0.000 0.955 350 R CB -0.311 30.046 30.300 0.095 0.000 0.851 350 R HN 0.811 nan 8.270 nan 0.000 0.432 351 E N 0.524 120.761 120.200 0.062 0.000 2.028 351 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 351 E C 1.845 178.476 176.600 0.052 0.000 0.984 351 E CA 1.403 57.837 56.400 0.057 0.000 0.800 351 E CB 0.214 29.956 29.700 0.070 0.000 0.758 351 E HN 0.102 nan 8.360 nan 0.000 0.448 352 V N 1.162 121.103 119.914 0.044 0.000 2.407 352 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 352 V C 2.362 178.413 176.094 -0.072 0.000 1.041 352 V CA 1.159 63.478 62.300 0.032 0.000 1.040 352 V CB -0.256 31.632 31.823 0.109 0.000 0.671 352 V HN 0.317 nan 8.190 nan 0.000 0.455 353 L N 0.185 121.255 121.223 -0.256 0.000 2.375 353 L HA 0.320 4.660 4.340 -0.000 0.000 0.215 353 L C 1.707 178.551 176.870 -0.044 0.000 1.108 353 L CA 0.902 55.593 54.840 -0.248 0.000 0.830 353 L CB -0.394 41.349 42.059 -0.527 0.000 0.959 353 L HN 0.574 nan 8.230 nan 0.000 0.457 354 G N -0.307 108.496 108.800 0.005 0.000 2.160 354 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.244 354 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.244 354 G C -0.242 174.722 174.900 0.107 0.000 1.022 354 G CA -0.178 44.953 45.100 0.052 0.000 0.741 354 G HN 0.332 nan 8.290 nan 0.000 0.508 355 W N 1.567 122.806 121.300 -0.103 0.000 2.308 355 W HA 0.599 5.259 4.660 -0.000 0.000 0.324 355 W C 0.086 176.574 176.519 -0.052 0.000 1.387 355 W CA -0.714 56.580 57.345 -0.085 0.000 1.250 355 W CB 0.663 30.051 29.460 -0.120 0.000 1.257 355 W HN 0.005 nan 8.180 nan 0.000 0.554 356 K N 7.756 127.955 120.400 -0.335 0.000 2.592 356 K HA 0.286 4.606 4.320 -0.000 0.000 0.212 356 K C -2.488 173.755 176.600 -0.596 0.000 1.013 356 K CA -1.806 54.235 56.287 -0.410 0.000 1.034 356 K CB 0.863 33.249 32.500 -0.189 0.000 1.292 356 K HN 0.263 nan 8.250 nan 0.000 0.521 357 P HA 0.147 nan 4.420 nan 0.000 0.268 357 P C 0.418 177.516 177.300 -0.335 0.000 1.204 357 P CA -0.099 62.586 63.100 -0.692 0.000 0.768 357 P CB 0.890 32.096 31.700 -0.822 0.000 0.842 358 K N 1.421 121.697 120.400 -0.207 0.000 2.323 358 K HA 0.044 4.364 4.320 -0.000 0.000 0.197 358 K C -0.050 176.346 176.600 -0.340 0.000 1.043 358 K CA 0.677 56.805 56.287 -0.266 0.000 0.997 358 K CB 0.060 32.375 32.500 -0.308 0.000 0.807 358 K HN 0.458 nan 8.250 nan 0.000 0.497 359 Y N 1.296 121.511 120.300 -0.142 0.000 2.331 359 Y HA 0.050 4.600 4.550 -0.000 0.000 0.338 359 Y C 0.801 176.678 175.900 -0.039 0.000 0.992 359 Y CA -0.765 57.292 58.100 -0.072 0.000 1.121 359 Y CB 1.131 39.579 38.460 -0.020 0.000 1.184 359 Y HN 0.076 nan 8.280 nan 0.000 0.469 360 D N -0.770 119.695 120.400 0.108 0.000 2.602 360 D HA 0.001 4.640 4.640 -0.000 0.000 0.284 360 D C 0.413 176.807 176.300 0.156 0.000 1.065 360 D CA 0.323 54.378 54.000 0.091 0.000 0.923 360 D CB -0.260 40.552 40.800 0.020 0.000 1.373 360 D HN 0.470 nan 8.370 nan 0.000 0.492 361 T N -0.418 114.226 114.554 0.149 0.000 2.889 361 T HA 0.309 4.659 4.350 -0.000 0.000 0.291 361 T C 1.121 175.895 174.700 0.124 0.000 0.995 361 T CA -0.747 61.462 62.100 0.181 0.000 1.092 361 T CB 2.050 70.998 68.868 0.133 0.000 0.954 361 T HN -0.049 nan 8.240 nan 0.000 0.506 362 L N 1.434 122.650 121.223 -0.011 0.000 2.191 362 L HA 0.071 4.411 4.340 -0.000 0.000 0.212 362 L C 2.270 179.067 176.870 -0.122 0.000 1.103 362 L CA 1.696 56.381 54.840 -0.257 0.000 0.769 362 L CB -1.044 40.469 42.059 -0.910 0.000 0.908 362 L HN 0.803 nan 8.230 nan 0.000 0.438 363 E N 0.030 120.208 120.200 -0.037 0.000 2.049 363 E HA -0.220 4.129 4.350 -0.000 0.000 0.198 363 E C 2.276 178.913 176.600 0.061 0.000 1.007 363 E CA 1.780 58.183 56.400 0.005 0.000 0.809 363 E CB -0.610 29.111 29.700 0.035 0.000 0.749 363 E HN 0.596 nan 8.360 nan 0.000 0.450 364 A N 0.378 123.268 122.820 0.117 0.000 1.933 364 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 364 A C 2.271 180.019 177.584 0.275 0.000 1.175 364 A CA 1.271 53.431 52.037 0.205 0.000 0.628 364 A CB -0.647 18.490 19.000 0.228 0.000 0.814 364 A HN 0.204 nan 8.150 nan 0.000 0.444 365 I N -1.478 119.223 120.570 0.217 0.000 2.179 365 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 365 I C 2.639 178.777 176.117 0.036 0.000 1.088 365 I CA 1.910 63.267 61.300 0.095 0.000 1.357 365 I CB -0.294 37.720 38.000 0.022 0.000 1.051 365 I HN 0.390 nan 8.210 nan 0.000 0.409 366 M N 1.149 120.750 119.600 0.002 0.000 2.149 366 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 366 M C 2.051 178.418 176.300 0.111 0.000 1.064 366 M CA 1.895 57.194 55.300 -0.003 0.000 1.102 366 M CB -0.366 32.190 32.600 -0.074 0.000 1.369 366 M HN 0.109 nan 8.290 nan 0.000 0.408 367 E N -0.538 119.746 120.200 0.141 0.000 2.110 367 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 367 E C 1.817 178.555 176.600 0.230 0.000 0.988 367 E CA 2.266 58.792 56.400 0.210 0.000 0.804 367 E CB -0.639 29.169 29.700 0.179 0.000 0.745 367 E HN 0.705 nan 8.360 nan 0.000 0.458 368 T N -2.579 112.096 114.554 0.202 0.000 2.904 368 T HA -0.021 4.328 4.350 -0.000 0.000 0.267 368 T C 2.141 176.967 174.700 0.210 0.000 1.059 368 T CA 1.269 63.495 62.100 0.210 0.000 1.137 368 T CB -0.453 68.559 68.868 0.241 0.000 0.879 368 T HN 0.025 nan 8.240 nan 0.000 0.467 369 S N -0.023 115.780 115.700 0.172 0.000 2.368 369 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 369 S C 1.483 176.285 174.600 0.338 0.000 1.029 369 S CA 0.900 59.221 58.200 0.201 0.000 0.988 369 S CB -0.642 62.621 63.200 0.106 0.000 0.838 369 S HN 0.718 nan 8.310 nan 0.000 0.462 370 W N 2.571 123.921 121.300 0.083 0.000 2.388 370 W HA -0.175 4.485 4.660 -0.000 0.000 0.294 370 W C 2.178 178.754 176.519 0.096 0.000 1.212 370 W CA 1.498 58.882 57.345 0.066 0.000 1.271 370 W CB -0.112 29.370 29.460 0.037 0.000 1.126 370 W HN 0.209 nan 8.180 nan 0.000 0.535 371 K N 0.941 121.377 120.400 0.060 0.000 2.032 371 K HA -0.289 4.031 4.320 -0.000 0.000 0.209 371 K C 1.935 178.523 176.600 -0.020 0.000 1.048 371 K CA 2.233 58.485 56.287 -0.058 0.000 0.927 371 K CB -1.623 30.932 32.500 0.092 0.000 0.712 371 K HN 0.186 nan 8.250 nan 0.000 0.441 372 F N 1.269 121.235 119.950 0.027 0.000 2.075 372 F HA -0.150 4.376 4.527 -0.000 0.000 0.297 372 F C 2.359 178.204 175.800 0.075 0.000 1.113 372 F CA 2.179 60.214 58.000 0.059 0.000 1.218 372 F CB -0.866 38.148 39.000 0.024 0.000 0.984 372 F HN 0.230 nan 8.300 nan 0.000 0.472 373 Q N 1.212 120.896 119.800 -0.194 0.000 2.050 373 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 373 Q C 2.405 178.217 176.000 -0.314 0.000 0.980 373 Q CA 2.529 58.202 55.803 -0.216 0.000 0.840 373 Q CB -0.531 28.317 28.738 0.184 0.000 0.898 373 Q HN 0.615 nan 8.270 nan 0.000 0.424 374 R N -0.593 119.512 120.500 -0.660 0.000 2.193 374 R HA -0.073 4.266 4.340 -0.000 0.000 0.229 374 R C 1.437 177.481 176.300 -0.427 0.000 1.110 374 R CA 1.739 57.352 56.100 -0.811 0.000 0.988 374 R CB -0.829 28.560 30.300 -1.517 0.000 0.871 374 R HN 0.354 nan 8.270 nan 0.000 0.458 375 T N -3.076 111.272 114.554 -0.343 0.000 3.086 375 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 375 T C -0.209 174.203 174.700 -0.480 0.000 1.074 375 T CA -0.165 61.748 62.100 -0.312 0.000 0.988 375 T CB -0.014 68.712 68.868 -0.238 0.000 0.988 375 T HN 0.362 nan 8.240 nan 0.000 0.530 376 H N 1.063 119.894 119.070 -0.398 0.000 2.348 376 H HA 0.375 4.931 4.556 -0.000 0.000 0.232 376 H C -2.254 172.940 175.328 -0.223 0.000 1.419 376 H CA -1.961 53.852 56.048 -0.392 0.000 1.416 376 H CB 1.178 30.510 29.762 -0.716 0.000 1.510 376 H HN 0.129 nan 8.280 nan 0.000 0.507 377 P HA -0.123 nan 4.420 nan 0.000 0.219 377 P C 0.374 177.712 177.300 0.063 0.000 1.146 377 P CA 1.152 64.292 63.100 0.067 0.000 0.808 377 P CB 0.394 32.098 31.700 0.006 0.000 0.779 378 N N -1.247 117.371 118.700 -0.137 0.000 2.338 378 N HA 0.192 4.932 4.740 -0.000 0.000 0.251 378 N C 1.001 176.158 175.510 -0.589 0.000 1.199 378 N CA 0.652 53.549 53.050 -0.256 0.000 0.879 378 N CB 0.772 39.175 38.487 -0.140 0.000 1.159 378 N HN 0.060 nan 8.380 nan 0.000 0.514 379 G N 1.601 109.749 108.800 -1.087 0.000 2.566 379 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.280 379 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.280 379 G C 0.331 175.024 174.900 -0.344 0.000 1.225 379 G CA 0.176 44.636 45.100 -1.066 0.000 0.966 379 G HN 0.277 nan 8.290 nan 0.000 0.560 380 Y N 1.735 121.991 120.300 -0.073 0.000 2.561 380 Y HA 0.480 5.030 4.550 -0.000 0.000 0.291 380 Y C 2.483 178.392 175.900 0.015 0.000 1.141 380 Y CA 0.836 58.969 58.100 0.054 0.000 1.303 380 Y CB -0.948 37.556 38.460 0.075 0.000 1.015 380 Y HN 0.840 nan 8.280 nan 0.000 0.547 381 A N 0.000 122.856 122.820 0.061 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 52.047 52.037 0.016 0.000 0.836 381 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 381 A HN 0.000 nan 8.150 nan 0.000 0.486