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 2z9x_1_B DATA FIRST_RESID 2 DATA SEQUENCE MRYPEHADPV ITLTAGPVNA YPEVLRGLGR TVLYDYDPAF QLLYEKVVDK DATA SEQUENCE AQKAMRLSNK PVILHGEPVL GLEAAAASLI SPDDVVLNLA SGVYGKGFGY DATA SEQUENCE WAKRYSPHLL EIEVPYNEAI DPQAVADMLK AHPEITVVSV CHHDTPSGTI DATA SEQUENCE NPIDAIGALV SAHGAYLIVD AVSSFGGMKT HPEDCKADIY VTGPNKCLGA DATA SEQUENCE PPGLTMMGVS ERAWAKMKAN PLAPRASMLS IVDWENAWSR DKPFPFTPSV DATA SEQUENCE SEINGLDVAL DLYLNEGPEA VWARHALTAK AMRAGVTAMG LSVWAASDSI DATA SEQUENCE ASPTTTAVRT PDGVDEKALR QAARARYGVV FSSGRGETLG KLTRIGHMGP DATA SEQUENCE TAQPIYAIAA LTALGGAMNA AGRKLAIGKG IEAALAVIDA DA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.183 176.300 -0.195 0.000 1.140 2 M CA 0.000 55.207 55.300 -0.156 0.000 0.988 2 M CB 0.000 32.477 32.600 -0.206 0.000 1.302 3 R N 1.883 122.231 120.500 -0.255 0.000 2.564 3 R HA 0.525 4.864 4.340 -0.001 0.000 0.284 3 R C -2.339 173.790 176.300 -0.286 0.000 1.031 3 R CA -0.500 55.476 56.100 -0.205 0.000 0.904 3 R CB 1.737 31.971 30.300 -0.110 0.000 1.199 3 R HN 0.879 nan 8.270 nan 0.000 0.443 4 Y N 4.572 124.816 120.300 -0.094 0.000 2.436 4 Y HA 0.257 4.806 4.550 -0.001 0.000 0.343 4 Y C -1.670 174.160 175.900 -0.116 0.000 1.008 4 Y CA -1.760 56.279 58.100 -0.103 0.000 1.241 4 Y CB 0.727 39.125 38.460 -0.103 0.000 1.153 4 Y HN 0.424 nan 8.280 nan 0.000 0.521 5 P HA 0.025 nan 4.420 nan 0.000 0.269 5 P C 0.293 177.524 177.300 -0.115 0.000 1.209 5 P CA -0.022 63.016 63.100 -0.104 0.000 0.776 5 P CB 0.853 32.392 31.700 -0.268 0.000 0.876 6 E N 1.019 121.197 120.200 -0.037 0.000 2.153 6 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 6 E C 1.656 178.247 176.600 -0.015 0.000 0.988 6 E CA 1.033 57.424 56.400 -0.015 0.000 0.811 6 E CB -0.262 29.452 29.700 0.023 0.000 0.746 6 E HN 0.684 nan 8.360 nan 0.000 0.466 7 H N -0.177 118.899 119.070 0.010 0.000 2.470 7 H HA 0.259 4.814 4.556 -0.001 0.000 0.289 7 H C 0.681 176.016 175.328 0.012 0.000 1.033 7 H CA 0.546 56.598 56.048 0.007 0.000 1.331 7 H CB 0.023 29.788 29.762 0.005 0.000 1.414 7 H HN -0.017 nan 8.280 nan 0.000 0.545 8 A N 1.591 124.080 122.820 -0.552 0.000 2.322 8 A HA 0.174 4.493 4.320 -0.001 0.000 0.269 8 A C -0.509 177.008 177.584 -0.112 0.000 1.094 8 A CA -0.440 51.415 52.037 -0.304 0.000 0.807 8 A CB 0.389 19.178 19.000 -0.352 0.000 1.047 8 A HN 0.323 nan 8.150 nan 0.000 0.487 9 D N 1.552 121.921 120.400 -0.051 0.000 2.400 9 D HA 0.360 4.999 4.640 -0.001 0.000 0.238 9 D C -1.562 174.699 176.300 -0.066 0.000 1.157 9 D CA -0.196 53.778 54.000 -0.045 0.000 0.889 9 D CB 0.410 41.195 40.800 -0.025 0.000 1.199 9 D HN 0.407 nan 8.370 nan 0.000 0.436 10 P HA 0.124 nan 4.420 nan 0.000 0.293 10 P C 0.278 177.461 177.300 -0.195 0.000 1.304 10 P CA -0.474 62.507 63.100 -0.198 0.000 0.767 10 P CB 0.896 32.474 31.700 -0.204 0.000 1.247 11 V N -0.935 118.803 119.914 -0.293 0.000 2.492 11 V HA 0.122 4.241 4.120 -0.001 0.000 0.241 11 V C 1.141 177.154 176.094 -0.134 0.000 1.041 11 V CA 1.127 63.312 62.300 -0.192 0.000 1.057 11 V CB -0.336 31.352 31.823 -0.226 0.000 0.711 11 V HN 0.357 nan 8.190 nan 0.000 0.468 12 I N -0.192 120.273 120.570 -0.174 0.000 2.534 12 I HA 0.327 4.496 4.170 -0.001 0.000 0.288 12 I C -0.809 175.181 176.117 -0.211 0.000 1.077 12 I CA -0.151 61.053 61.300 -0.159 0.000 1.051 12 I CB 2.209 40.151 38.000 -0.097 0.000 1.234 12 I HN -0.063 nan 8.210 nan 0.000 0.425 13 T N 7.206 121.636 114.554 -0.208 0.000 2.753 13 T HA 0.465 4.814 4.350 -0.001 0.000 0.297 13 T C 0.363 174.944 174.700 -0.198 0.000 0.981 13 T CA -0.226 61.757 62.100 -0.194 0.000 0.956 13 T CB 0.455 69.231 68.868 -0.153 0.000 0.936 13 T HN 0.362 nan 8.240 nan 0.000 0.463 14 L N 4.200 125.331 121.223 -0.153 0.000 3.100 14 L HA 0.258 4.597 4.340 -0.001 0.000 0.259 14 L C 1.165 178.041 176.870 0.011 0.000 1.316 14 L CA -0.618 54.185 54.840 -0.063 0.000 0.992 14 L CB -0.382 41.708 42.059 0.053 0.000 1.390 14 L HN 0.663 nan 8.230 nan 0.000 0.550 15 T N -3.243 111.286 114.554 -0.041 0.000 2.862 15 T HA 0.589 4.938 4.350 -0.001 0.000 0.276 15 T C 0.801 175.474 174.700 -0.045 0.000 0.974 15 T CA -0.185 61.903 62.100 -0.019 0.000 0.966 15 T CB 2.461 71.309 68.868 -0.033 0.000 1.072 15 T HN 0.151 nan 8.240 nan 0.000 0.538 16 A N -0.463 122.333 122.820 -0.039 0.000 2.574 16 A HA 0.726 5.046 4.320 -0.001 0.000 0.283 16 A C 0.906 178.459 177.584 -0.052 0.000 1.270 16 A CA -0.021 51.987 52.037 -0.047 0.000 0.945 16 A CB -0.679 18.293 19.000 -0.047 0.000 1.127 16 A HN 1.937 nan 8.150 nan 0.000 0.522 17 G N 0.997 109.768 108.800 -0.047 0.000 3.160 17 G HA2 0.266 4.226 3.960 -0.001 0.000 0.573 17 G HA3 0.266 4.226 3.960 -0.001 0.000 0.573 17 G C -2.661 172.220 174.900 -0.032 0.000 1.286 17 G CA -0.591 44.481 45.100 -0.048 0.000 1.151 17 G HN 0.205 nan 8.290 nan 0.000 0.555 18 P HA 0.620 nan 4.420 nan 0.000 0.271 18 P C 0.327 177.597 177.300 -0.050 0.000 1.244 18 P CA -0.186 62.892 63.100 -0.037 0.000 0.793 18 P CB 1.139 32.822 31.700 -0.029 0.000 0.984 19 V N -2.956 116.922 119.914 -0.059 0.000 3.130 19 V HA 0.497 4.616 4.120 -0.001 0.000 0.310 19 V C -0.268 175.768 176.094 -0.095 0.000 1.158 19 V CA -1.300 60.949 62.300 -0.084 0.000 1.029 19 V CB 1.469 33.237 31.823 -0.091 0.000 1.057 19 V HN 0.396 nan 8.190 nan 0.000 0.436 20 N N 1.329 119.954 118.700 -0.125 0.000 2.407 20 N HA 0.500 5.239 4.740 -0.001 0.000 0.250 20 N C 0.181 175.599 175.510 -0.154 0.000 1.236 20 N CA 0.799 53.772 53.050 -0.127 0.000 0.879 20 N CB 0.875 39.270 38.487 -0.153 0.000 1.088 20 N HN 1.187 nan 8.380 nan 0.000 0.450 21 A N 2.123 124.882 122.820 -0.102 0.000 2.271 21 A HA 0.335 4.654 4.320 -0.001 0.000 0.288 21 A C -0.729 176.803 177.584 -0.087 0.000 1.094 21 A CA -0.371 51.615 52.037 -0.084 0.000 0.828 21 A CB 0.138 19.143 19.000 0.009 0.000 1.091 21 A HN 0.631 nan 8.150 nan 0.000 0.493 22 Y N 0.905 121.224 120.300 0.031 0.000 2.578 22 Y HA 0.146 4.695 4.550 -0.001 0.000 0.339 22 Y C -1.278 174.641 175.900 0.032 0.000 1.231 22 Y CA -0.659 57.463 58.100 0.037 0.000 1.461 22 Y CB 0.027 38.516 38.460 0.049 0.000 1.323 22 Y HN 0.537 nan 8.280 nan 0.000 0.590 23 P HA -0.227 nan 4.420 nan 0.000 0.216 23 P C 1.254 178.622 177.300 0.114 0.000 1.153 23 P CA 1.880 65.055 63.100 0.125 0.000 0.858 23 P CB 0.236 32.003 31.700 0.110 0.000 0.789 24 E N -0.608 119.665 120.200 0.122 0.000 2.153 24 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 24 E C 1.788 178.442 176.600 0.090 0.000 0.988 24 E CA 0.854 57.303 56.400 0.082 0.000 0.811 24 E CB -0.278 29.450 29.700 0.047 0.000 0.746 24 E HN -0.042 nan 8.360 nan 0.000 0.466 25 V N 0.993 120.985 119.914 0.130 0.000 2.358 25 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 25 V C 2.332 178.482 176.094 0.092 0.000 1.047 25 V CA 1.368 63.741 62.300 0.121 0.000 1.035 25 V CB -0.382 31.543 31.823 0.169 0.000 0.658 25 V HN 0.340 nan 8.190 nan 0.000 0.452 26 L N -0.594 120.681 121.223 0.088 0.000 2.079 26 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 26 L C 2.757 179.661 176.870 0.058 0.000 1.081 26 L CA 1.662 56.540 54.840 0.064 0.000 0.752 26 L CB -0.560 41.531 42.059 0.054 0.000 0.896 26 L HN 0.247 nan 8.230 nan 0.000 0.433 27 R N -0.347 120.189 120.500 0.061 0.000 2.090 27 R HA -0.057 4.282 4.340 -0.001 0.000 0.228 27 R C 2.403 178.736 176.300 0.055 0.000 1.110 27 R CA 1.037 57.169 56.100 0.053 0.000 0.973 27 R CB -0.566 29.764 30.300 0.050 0.000 0.869 27 R HN 0.407 nan 8.270 nan 0.000 0.440 28 G N 1.182 110.019 108.800 0.062 0.000 2.450 28 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.220 28 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.220 28 G C 1.405 176.346 174.900 0.069 0.000 1.130 28 G CA 0.397 45.536 45.100 0.065 0.000 0.760 28 G HN 0.157 nan 8.290 nan 0.000 0.557 29 L N 0.625 121.888 121.223 0.066 0.000 2.187 29 L HA -0.046 4.293 4.340 -0.001 0.000 0.213 29 L C 2.798 179.703 176.870 0.058 0.000 1.100 29 L CA 0.904 55.782 54.840 0.064 0.000 0.765 29 L CB -0.227 41.865 42.059 0.056 0.000 0.904 29 L HN 0.351 nan 8.230 nan 0.000 0.437 30 G N -0.834 107.998 108.800 0.053 0.000 2.985 30 G HA2 0.010 3.969 3.960 -0.001 0.000 0.209 30 G HA3 0.010 3.969 3.960 -0.001 0.000 0.209 30 G C 0.659 175.589 174.900 0.050 0.000 1.165 30 G CA -0.463 44.665 45.100 0.047 0.000 0.776 30 G HN 0.208 nan 8.290 nan 0.000 0.541 31 R N 1.252 121.788 120.500 0.060 0.000 2.698 31 R HA 0.210 4.549 4.340 -0.001 0.000 0.266 31 R C 0.758 177.095 176.300 0.063 0.000 1.026 31 R CA 0.350 56.489 56.100 0.066 0.000 1.102 31 R CB 0.172 30.523 30.300 0.085 0.000 0.978 31 R HN 0.252 nan 8.270 nan 0.000 0.436 32 T N -1.105 113.485 114.554 0.060 0.000 2.946 32 T HA 0.065 4.414 4.350 -0.001 0.000 0.311 32 T C 0.452 175.186 174.700 0.056 0.000 1.063 32 T CA -0.820 61.312 62.100 0.053 0.000 1.139 32 T CB 0.552 69.451 68.868 0.052 0.000 0.994 32 T HN 0.174 nan 8.240 nan 0.000 0.547 33 V N 4.959 124.893 119.914 0.033 0.000 2.405 33 V HA 0.191 4.310 4.120 -0.001 0.000 0.264 33 V C 0.684 176.777 176.094 -0.002 0.000 1.048 33 V CA -0.431 61.870 62.300 0.001 0.000 0.966 33 V CB -0.334 31.479 31.823 -0.016 0.000 1.015 33 V HN 0.736 nan 8.190 nan 0.000 0.477 34 L N 4.770 125.984 121.223 -0.015 0.000 2.418 34 L HA 0.382 4.721 4.340 -0.001 0.000 0.265 34 L C 0.231 177.078 176.870 -0.038 0.000 1.143 34 L CA -0.566 54.290 54.840 0.027 0.000 0.809 34 L CB 0.584 42.721 42.059 0.130 0.000 1.124 34 L HN 0.576 nan 8.230 nan 0.000 0.456 35 Y N 1.879 122.138 120.300 -0.068 0.000 2.811 35 Y HA -0.173 4.376 4.550 -0.001 0.000 0.334 35 Y C 1.290 177.123 175.900 -0.112 0.000 1.247 35 Y CA -0.529 57.538 58.100 -0.054 0.000 1.526 35 Y CB 0.792 39.281 38.460 0.047 0.000 1.284 35 Y HN 0.777 nan 8.280 nan 0.000 0.586 36 D N 3.332 123.472 120.400 -0.433 0.000 2.312 36 D HA -0.219 4.420 4.640 -0.001 0.000 0.211 36 D C 0.639 176.689 176.300 -0.415 0.000 0.964 36 D CA 1.245 54.907 54.000 -0.563 0.000 0.877 36 D CB -0.493 39.866 40.800 -0.736 0.000 0.924 36 D HN 0.684 nan 8.370 nan 0.000 0.515 37 Y N 0.614 120.490 120.300 -0.707 0.000 2.457 37 Y HA 0.127 4.676 4.550 -0.002 0.000 0.263 37 Y C 0.787 176.597 175.900 -0.151 0.000 1.164 37 Y CA -0.647 57.183 58.100 -0.450 0.000 1.274 37 Y CB -0.007 38.100 38.460 -0.589 0.000 1.097 37 Y HN -0.090 nan 8.280 nan 0.000 0.523 38 D N 2.621 123.075 120.400 0.090 0.000 2.493 38 D HA -0.047 4.592 4.640 -0.001 0.000 0.240 38 D C -1.565 174.848 176.300 0.187 0.000 1.142 38 D CA -1.090 53.058 54.000 0.247 0.000 0.872 38 D CB 1.559 42.529 40.800 0.284 0.000 1.173 38 D HN 0.086 nan 8.370 nan 0.000 0.467 39 P HA -0.139 nan 4.420 nan 0.000 0.218 39 P C 0.926 178.289 177.300 0.105 0.000 1.148 39 P CA 1.013 64.176 63.100 0.105 0.000 0.822 39 P CB 0.129 31.879 31.700 0.084 0.000 0.784 40 A N -0.898 122.001 122.820 0.132 0.000 1.968 40 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 40 A C 2.099 179.772 177.584 0.148 0.000 1.169 40 A CA 0.888 52.998 52.037 0.123 0.000 0.638 40 A CB -1.663 17.413 19.000 0.127 0.000 0.812 40 A HN 0.152 nan 8.150 nan 0.000 0.446 41 F N 0.286 120.284 119.950 0.079 0.000 2.163 41 F HA -0.132 4.394 4.527 -0.001 0.000 0.297 41 F C 2.545 178.426 175.800 0.134 0.000 1.094 41 F CA 1.668 59.723 58.000 0.092 0.000 1.290 41 F CB -0.020 39.011 39.000 0.051 0.000 1.017 41 F HN 0.167 nan 8.300 nan 0.000 0.483 42 Q N 0.165 120.034 119.800 0.115 0.000 2.096 42 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 42 Q C 2.276 178.267 176.000 -0.014 0.000 0.982 42 Q CA 1.650 57.471 55.803 0.031 0.000 0.850 42 Q CB -0.836 27.902 28.738 0.002 0.000 0.901 42 Q HN 0.471 nan 8.270 nan 0.000 0.422 43 L N 0.635 121.856 121.223 -0.003 0.000 2.027 43 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 43 L C 2.243 179.101 176.870 -0.020 0.000 1.074 43 L CA 1.288 56.132 54.840 0.006 0.000 0.745 43 L CB -0.879 41.194 42.059 0.022 0.000 0.898 43 L HN 0.199 nan 8.230 nan 0.000 0.433 44 L N -1.224 119.950 121.223 -0.082 0.000 2.013 44 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 44 L C 2.401 179.169 176.870 -0.170 0.000 1.073 44 L CA 2.125 56.888 54.840 -0.128 0.000 0.753 44 L CB -1.048 40.914 42.059 -0.162 0.000 0.890 44 L HN 0.436 nan 8.230 nan 0.000 0.432 45 Y N 0.442 120.484 120.300 -0.430 0.000 2.128 45 Y HA -0.301 4.248 4.550 -0.002 0.000 0.284 45 Y C 2.715 178.609 175.900 -0.010 0.000 1.154 45 Y CA 2.281 60.224 58.100 -0.261 0.000 1.149 45 Y CB -0.191 38.152 38.460 -0.196 0.000 0.976 45 Y HN 0.489 nan 8.280 nan 0.000 0.505 46 E N 0.083 120.399 120.200 0.193 0.000 2.085 46 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 46 E C 2.033 178.703 176.600 0.117 0.000 0.994 46 E CA 1.653 58.189 56.400 0.228 0.000 0.801 46 E CB -0.069 29.759 29.700 0.214 0.000 0.743 46 E HN 0.468 nan 8.360 nan 0.000 0.453 47 K N -0.085 120.342 120.400 0.044 0.000 2.057 47 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 47 K C 2.158 178.748 176.600 -0.017 0.000 1.049 47 K CA 1.389 57.686 56.287 0.016 0.000 0.931 47 K CB -0.068 32.435 32.500 0.005 0.000 0.714 47 K HN 0.023 nan 8.250 nan 0.000 0.440 48 V N 0.999 120.871 119.914 -0.069 0.000 2.287 48 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 48 V C 2.221 178.253 176.094 -0.103 0.000 1.053 48 V CA 1.600 63.837 62.300 -0.105 0.000 1.027 48 V CB -0.351 31.356 31.823 -0.194 0.000 0.646 48 V HN 0.108 nan 8.190 nan 0.000 0.447 49 V N 0.353 120.199 119.914 -0.113 0.000 2.407 49 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 49 V C 2.272 178.341 176.094 -0.042 0.000 1.055 49 V CA 2.416 64.681 62.300 -0.057 0.000 1.049 49 V CB -0.696 31.163 31.823 0.059 0.000 0.662 49 V HN 0.650 nan 8.190 nan 0.000 0.455 50 D N -0.059 120.329 120.400 -0.021 0.000 2.144 50 D HA -0.162 4.477 4.640 -0.001 0.000 0.200 50 D C 2.209 178.502 176.300 -0.011 0.000 0.978 50 D CA 1.274 55.257 54.000 -0.029 0.000 0.833 50 D CB -0.056 40.741 40.800 -0.004 0.000 0.961 50 D HN 0.368 nan 8.370 nan 0.000 0.470 51 K N -0.106 120.295 120.400 0.003 0.000 2.097 51 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 51 K C 2.154 178.789 176.600 0.058 0.000 1.050 51 K CA 1.027 57.335 56.287 0.034 0.000 0.938 51 K CB -0.098 32.425 32.500 0.037 0.000 0.718 51 K HN 0.112 nan 8.250 nan 0.000 0.442 52 A N 1.372 124.205 122.820 0.021 0.000 1.902 52 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 52 A C 2.155 179.748 177.584 0.015 0.000 1.181 52 A CA 1.451 53.499 52.037 0.019 0.000 0.623 52 A CB -0.513 18.462 19.000 -0.042 0.000 0.818 52 A HN 0.353 nan 8.150 nan 0.000 0.443 53 Q N -0.196 119.595 119.800 -0.016 0.000 2.061 53 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 53 Q C 2.170 178.180 176.000 0.016 0.000 0.984 53 Q CA 2.224 58.008 55.803 -0.032 0.000 0.846 53 Q CB -0.178 28.513 28.738 -0.079 0.000 0.902 53 Q HN 0.694 nan 8.270 nan 0.000 0.421 54 K N -0.320 120.103 120.400 0.039 0.000 2.026 54 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 54 K C 1.993 178.689 176.600 0.159 0.000 1.048 54 K CA 1.264 57.590 56.287 0.065 0.000 0.929 54 K CB -0.317 32.213 32.500 0.050 0.000 0.713 54 K HN 0.262 nan 8.250 nan 0.000 0.439 55 A N 1.046 124.015 122.820 0.248 0.000 1.917 55 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 55 A C 1.979 179.963 177.584 0.667 0.000 1.182 55 A CA 2.032 54.370 52.037 0.502 0.000 0.633 55 A CB -0.483 18.842 19.000 0.542 0.000 0.819 55 A HN 0.444 nan 8.150 nan 0.000 0.448 56 M N -1.729 118.094 119.600 0.372 0.000 2.495 56 M HA 0.165 4.644 4.480 -0.001 0.000 0.237 56 M C 0.113 176.535 176.300 0.204 0.000 1.131 56 M CA 0.030 55.493 55.300 0.271 0.000 1.032 56 M CB 0.273 32.775 32.600 -0.163 0.000 1.513 56 M HN 0.284 nan 8.290 nan 0.000 0.488 57 R N 0.992 121.570 120.500 0.130 0.000 3.516 57 R HA -0.153 4.186 4.340 -0.001 0.000 0.271 57 R C -0.851 175.419 176.300 -0.049 0.000 1.098 57 R CA 0.425 56.510 56.100 -0.025 0.000 0.732 57 R CB -2.511 27.657 30.300 -0.219 0.000 1.152 57 R HN 0.428 nan 8.270 nan 0.000 0.455 58 L N 0.464 121.663 121.223 -0.041 0.000 2.349 58 L HA 0.082 4.421 4.340 -0.001 0.000 0.275 58 L C 1.831 178.666 176.870 -0.059 0.000 1.115 58 L CA 0.328 55.130 54.840 -0.063 0.000 0.820 58 L CB 1.555 43.570 42.059 -0.073 0.000 1.135 58 L HN 0.226 nan 8.230 nan 0.000 0.445 59 S N 1.129 116.798 115.700 -0.052 0.000 2.461 59 S HA -0.026 4.443 4.470 -0.001 0.000 0.228 59 S C 0.430 174.997 174.600 -0.055 0.000 1.005 59 S CA 0.127 58.298 58.200 -0.047 0.000 0.942 59 S CB -0.517 62.664 63.200 -0.032 0.000 0.776 59 S HN 0.852 nan 8.310 nan 0.000 0.514 60 N N -0.193 118.476 118.700 -0.051 0.000 2.701 60 N HA 0.382 5.121 4.740 -0.001 0.000 0.290 60 N C -1.424 174.019 175.510 -0.112 0.000 1.338 60 N CA -1.226 51.783 53.050 -0.069 0.000 0.799 60 N CB 0.890 39.387 38.487 0.017 0.000 1.491 60 N HN -0.282 nan 8.380 nan 0.000 0.540 61 K N 1.278 121.562 120.400 -0.193 0.000 2.368 61 K HA 0.277 4.596 4.320 -0.001 0.000 0.282 61 K C -2.182 174.395 176.600 -0.039 0.000 1.035 61 K CA -1.276 54.860 56.287 -0.250 0.000 0.973 61 K CB 0.782 32.915 32.500 -0.612 0.000 0.957 61 K HN 0.517 nan 8.250 nan 0.000 0.474 62 P HA 0.139 nan 4.420 nan 0.000 0.276 62 P C -0.400 176.959 177.300 0.098 0.000 1.244 62 P CA -0.504 62.605 63.100 0.016 0.000 0.801 62 P CB 0.710 32.381 31.700 -0.049 0.000 1.006 63 V N 3.321 123.315 119.914 0.134 0.000 2.439 63 V HA 0.277 4.396 4.120 -0.001 0.000 0.282 63 V C 0.718 176.856 176.094 0.073 0.000 1.039 63 V CA -0.538 61.888 62.300 0.209 0.000 0.913 63 V CB 0.803 32.786 31.823 0.267 0.000 0.983 63 V HN 0.369 nan 8.190 nan 0.000 0.460 64 I N 5.982 126.608 120.570 0.094 0.000 2.331 64 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 64 I C -0.307 175.653 176.117 -0.262 0.000 0.998 64 I CA -0.107 61.137 61.300 -0.093 0.000 1.267 64 I CB 1.069 39.001 38.000 -0.115 0.000 1.386 64 I HN 0.377 nan 8.210 nan 0.000 0.476 65 L N 5.769 126.760 121.223 -0.386 0.000 2.334 65 L HA 0.424 4.763 4.340 -0.001 0.000 0.272 65 L C 0.201 176.743 176.870 -0.547 0.000 1.020 65 L CA -0.815 53.719 54.840 -0.511 0.000 0.812 65 L CB 1.190 43.062 42.059 -0.311 0.000 1.264 65 L HN 0.531 nan 8.230 nan 0.000 0.439 66 H N 1.670 120.562 119.070 -0.295 0.000 2.498 66 H HA 0.418 4.973 4.556 -0.002 0.000 0.239 66 H C 0.054 175.411 175.328 0.050 0.000 1.586 66 H CA -0.088 55.920 56.048 -0.066 0.000 1.164 66 H CB 0.712 30.463 29.762 -0.018 0.000 1.597 66 H HN 0.767 nan 8.280 nan 0.000 0.516 67 G N 0.800 109.601 108.800 0.001 0.000 2.660 67 G HA2 0.266 4.225 3.960 -0.001 0.000 0.290 67 G HA3 0.266 4.225 3.960 -0.001 0.000 0.290 67 G C -0.772 174.108 174.900 -0.032 0.000 1.432 67 G CA -0.982 44.127 45.100 0.015 0.000 0.807 67 G HN 0.287 nan 8.290 nan 0.000 0.485 68 E N 0.161 120.354 120.200 -0.011 0.000 2.392 68 E HA 0.388 4.737 4.350 -0.001 0.000 0.256 68 E C -1.814 174.771 176.600 -0.024 0.000 1.145 68 E CA -1.019 55.369 56.400 -0.020 0.000 0.929 68 E CB 0.970 30.670 29.700 -0.000 0.000 0.998 68 E HN 0.098 nan 8.360 nan 0.000 0.442 69 P HA -0.190 nan 4.420 nan 0.000 0.220 69 P C 1.272 178.572 177.300 0.001 0.000 1.144 69 P CA 1.485 64.559 63.100 -0.043 0.000 0.800 69 P CB -0.185 31.472 31.700 -0.072 0.000 0.772 70 V N -2.941 117.013 119.914 0.068 0.000 2.568 70 V HA -0.232 3.888 4.120 -0.001 0.000 0.253 70 V C 2.034 178.103 176.094 -0.042 0.000 1.072 70 V CA 1.525 63.911 62.300 0.144 0.000 1.084 70 V CB -1.742 30.268 31.823 0.313 0.000 0.676 70 V HN 0.015 nan 8.190 nan 0.000 0.469 71 L N 2.774 123.968 121.223 -0.049 0.000 2.017 71 L HA 0.153 4.492 4.340 -0.001 0.000 0.208 71 L C 2.512 179.293 176.870 -0.148 0.000 1.073 71 L CA 2.450 57.228 54.840 -0.103 0.000 0.745 71 L CB -1.558 40.467 42.059 -0.057 0.000 0.894 71 L HN 0.313 nan 8.230 nan 0.000 0.432 72 G N -0.399 108.334 108.800 -0.112 0.000 2.440 72 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 72 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 72 G C 1.606 176.442 174.900 -0.108 0.000 1.154 72 G CA 1.188 46.221 45.100 -0.111 0.000 0.767 72 G HN 0.451 nan 8.290 nan 0.000 0.552 73 L N -0.126 121.046 121.223 -0.085 0.000 2.005 73 L HA -0.016 4.323 4.340 -0.001 0.000 0.207 73 L C 2.778 179.485 176.870 -0.272 0.000 1.072 73 L CA 1.586 56.445 54.840 0.033 0.000 0.744 73 L CB -0.468 41.752 42.059 0.267 0.000 0.895 73 L HN 0.337 nan 8.230 nan 0.000 0.433 74 E N 0.484 120.174 120.200 -0.851 0.000 2.077 74 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 74 E C 2.205 178.467 176.600 -0.563 0.000 0.989 74 E CA 1.225 56.913 56.400 -1.185 0.000 0.800 74 E CB -0.003 28.959 29.700 -1.230 0.000 0.746 74 E HN 0.432 nan 8.360 nan 0.000 0.452 75 A N 1.250 123.856 122.820 -0.357 0.000 1.940 75 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 75 A C 2.394 179.844 177.584 -0.224 0.000 1.176 75 A CA 1.948 53.842 52.037 -0.238 0.000 0.631 75 A CB -0.802 18.112 19.000 -0.142 0.000 0.814 75 A HN 0.437 nan 8.150 nan 0.000 0.446 76 A N -0.150 122.575 122.820 -0.159 0.000 1.877 76 A HA 0.160 4.479 4.320 -0.001 0.000 0.216 76 A C 2.542 180.079 177.584 -0.078 0.000 1.186 76 A CA 2.184 54.170 52.037 -0.086 0.000 0.620 76 A CB -1.118 17.890 19.000 0.013 0.000 0.822 76 A HN 1.077 nan 8.150 nan 0.000 0.443 77 A N -0.046 122.735 122.820 -0.065 0.000 1.865 77 A HA 0.108 4.427 4.320 -0.001 0.000 0.217 77 A C 2.533 179.795 177.584 -0.537 0.000 1.191 77 A CA 2.371 54.321 52.037 -0.145 0.000 0.623 77 A CB -1.175 17.701 19.000 -0.207 0.000 0.826 77 A HN 1.166 nan 8.150 nan 0.000 0.444 78 A N -0.948 121.328 122.820 -0.906 0.000 1.978 78 A HA -0.047 4.272 4.320 -0.001 0.000 0.220 78 A C 2.361 179.557 177.584 -0.648 0.000 1.170 78 A CA 2.248 53.435 52.037 -1.417 0.000 0.636 78 A CB -0.528 17.956 19.000 -0.860 0.000 0.810 78 A HN 0.484 nan 8.150 nan 0.000 0.448 79 S N -1.501 113.976 115.700 -0.371 0.000 2.460 79 S HA 0.117 4.587 4.470 -0.001 0.000 0.226 79 S C 1.657 176.155 174.600 -0.171 0.000 1.057 79 S CA 0.739 58.816 58.200 -0.204 0.000 0.948 79 S CB -0.152 62.962 63.200 -0.144 0.000 0.822 79 S HN 0.386 nan 8.310 nan 0.000 0.512 80 L N 1.205 122.321 121.223 -0.179 0.000 2.249 80 L HA 0.409 4.748 4.340 -0.001 0.000 0.207 80 L C 0.013 176.799 176.870 -0.140 0.000 1.090 80 L CA 1.019 55.753 54.840 -0.177 0.000 0.802 80 L CB -0.042 41.916 42.059 -0.169 0.000 0.947 80 L HN 0.174 nan 8.230 nan 0.000 0.453 81 I N 0.192 120.707 120.570 -0.092 0.000 2.331 81 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 81 I C 0.001 176.133 176.117 0.025 0.000 0.998 81 I CA -0.272 61.026 61.300 -0.003 0.000 1.267 81 I CB 1.070 39.120 38.000 0.083 0.000 1.386 81 I HN 0.144 nan 8.210 nan 0.000 0.476 82 S N 5.352 121.079 115.700 0.045 0.000 2.671 82 S HA 0.556 5.025 4.470 -0.001 0.000 0.299 82 S C -2.349 172.307 174.600 0.093 0.000 1.116 82 S CA -1.524 56.718 58.200 0.070 0.000 0.912 82 S CB 1.898 65.121 63.200 0.039 0.000 1.130 82 S HN 0.261 nan 8.310 nan 0.000 0.501 83 P HA -0.065 nan 4.420 nan 0.000 0.225 83 P C 0.789 178.197 177.300 0.180 0.000 1.148 83 P CA 1.039 64.191 63.100 0.086 0.000 0.779 83 P CB -0.139 31.587 31.700 0.043 0.000 0.780 84 D N -1.616 118.871 120.400 0.145 0.000 2.269 84 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 84 D C 0.268 176.656 176.300 0.146 0.000 0.963 84 D CA 0.694 54.778 54.000 0.141 0.000 0.864 84 D CB -0.705 40.148 40.800 0.087 0.000 0.936 84 D HN 0.132 nan 8.370 nan 0.000 0.505 85 D N 0.736 121.227 120.400 0.152 0.000 2.372 85 D HA 0.173 4.812 4.640 -0.001 0.000 0.243 85 D C -0.199 176.212 176.300 0.184 0.000 1.121 85 D CA -0.180 53.905 54.000 0.141 0.000 0.898 85 D CB 2.461 43.330 40.800 0.114 0.000 1.202 85 D HN -0.127 nan 8.370 nan 0.000 0.428 86 V N 2.574 122.568 119.914 0.134 0.000 2.357 86 V HA 0.201 4.320 4.120 -0.001 0.000 0.284 86 V C 0.253 176.416 176.094 0.115 0.000 1.018 86 V CA -0.777 61.600 62.300 0.128 0.000 0.841 86 V CB 1.777 33.633 31.823 0.056 0.000 0.991 86 V HN 0.219 nan 8.190 nan 0.000 0.437 87 V N 6.201 126.186 119.914 0.118 0.000 2.394 87 V HA 0.413 4.532 4.120 -0.001 0.000 0.282 87 V C -0.223 175.913 176.094 0.070 0.000 1.031 87 V CA -0.587 61.780 62.300 0.111 0.000 0.881 87 V CB 1.665 33.576 31.823 0.147 0.000 0.982 87 V HN 0.666 nan 8.190 nan 0.000 0.451 88 L N 5.824 127.076 121.223 0.049 0.000 2.262 88 L HA 0.450 4.789 4.340 -0.001 0.000 0.288 88 L C 0.051 176.955 176.870 0.055 0.000 1.035 88 L CA 0.377 55.228 54.840 0.019 0.000 0.820 88 L CB 0.722 42.763 42.059 -0.030 0.000 1.204 88 L HN 0.731 nan 8.230 nan 0.000 0.424 89 N N 5.731 124.477 118.700 0.077 0.000 2.438 89 N HA 0.354 5.093 4.740 -0.001 0.000 0.282 89 N C -1.394 174.158 175.510 0.071 0.000 1.037 89 N CA -0.554 52.563 53.050 0.111 0.000 0.942 89 N CB 0.988 39.577 38.487 0.171 0.000 1.136 89 N HN 0.629 nan 8.380 nan 0.000 0.481 90 L N 2.550 123.806 121.223 0.054 0.000 2.272 90 L HA 0.578 4.918 4.340 -0.001 0.000 0.289 90 L C -0.090 176.808 176.870 0.046 0.000 1.032 90 L CA -0.773 54.090 54.840 0.039 0.000 0.810 90 L CB 1.574 43.644 42.059 0.018 0.000 1.205 90 L HN 0.512 nan 8.230 nan 0.000 0.422 91 A N 1.759 124.611 122.820 0.053 0.000 2.340 91 A HA 0.569 4.889 4.320 -0.001 0.000 0.297 91 A C 0.261 177.868 177.584 0.039 0.000 1.195 91 A CA -0.431 51.632 52.037 0.044 0.000 0.769 91 A CB 1.130 20.181 19.000 0.086 0.000 1.163 91 A HN 0.721 nan 8.150 nan 0.000 0.472 92 S N 1.130 116.811 115.700 -0.031 0.000 2.749 92 S HA 0.609 5.078 4.470 -0.001 0.000 0.246 92 S C 0.563 175.016 174.600 -0.246 0.000 1.023 92 S CA 0.257 58.445 58.200 -0.020 0.000 1.012 92 S CB -0.071 63.140 63.200 0.017 0.000 0.942 92 S HN 2.045 nan 8.310 nan 0.000 0.531 93 G N 0.193 108.586 108.800 -0.680 0.000 2.340 93 G HA2 0.376 4.335 3.960 -0.001 0.000 0.299 93 G HA3 0.376 4.335 3.960 -0.001 0.000 0.299 93 G C 0.059 174.346 174.900 -1.022 0.000 1.291 93 G CA -0.037 44.325 45.100 -1.229 0.000 0.841 93 G HN 0.124 nan 8.290 nan 0.000 0.500 94 V N -0.303 119.226 119.914 -0.641 0.000 2.295 94 V HA -0.137 3.983 4.120 -0.001 0.000 0.246 94 V C 2.299 178.179 176.094 -0.356 0.000 1.049 94 V CA 2.282 64.368 62.300 -0.357 0.000 1.024 94 V CB -0.909 30.737 31.823 -0.294 0.000 0.648 94 V HN 0.604 nan 8.190 nan 0.000 0.447 95 Y N 1.114 121.330 120.300 -0.139 0.000 2.220 95 Y HA 0.007 4.556 4.550 -0.002 0.000 0.291 95 Y C 2.571 178.472 175.900 0.002 0.000 1.129 95 Y CA 1.393 59.463 58.100 -0.049 0.000 1.161 95 Y CB -1.145 37.291 38.460 -0.040 0.000 0.997 95 Y HN 0.249 nan 8.280 nan 0.000 0.522 96 G N 0.075 108.918 108.800 0.072 0.000 2.491 96 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.218 96 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.218 96 G C 1.663 176.615 174.900 0.088 0.000 1.180 96 G CA 1.536 46.674 45.100 0.063 0.000 0.774 96 G HN 0.244 nan 8.290 nan 0.000 0.562 97 K N 0.757 121.164 120.400 0.011 0.000 2.032 97 K HA 0.018 4.337 4.320 -0.001 0.000 0.209 97 K C 2.572 179.195 176.600 0.037 0.000 1.048 97 K CA 1.771 58.090 56.287 0.054 0.000 0.927 97 K CB -1.079 31.478 32.500 0.096 0.000 0.712 97 K HN 0.189 nan 8.250 nan 0.000 0.441 98 G N -0.366 108.407 108.800 -0.044 0.000 2.442 98 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.219 98 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.219 98 G C 1.509 176.369 174.900 -0.067 0.000 1.141 98 G CA 0.852 45.861 45.100 -0.153 0.000 0.763 98 G HN 0.397 nan 8.290 nan 0.000 0.554 99 F N 2.222 122.188 119.950 0.027 0.000 2.216 99 F HA 0.039 4.565 4.527 -0.001 0.000 0.300 99 F C 2.606 178.510 175.800 0.174 0.000 1.085 99 F CA 1.345 59.458 58.000 0.187 0.000 1.326 99 F CB -0.238 38.886 39.000 0.207 0.000 1.027 99 F HN 0.138 nan 8.300 nan 0.000 0.497 100 G N -1.059 107.867 108.800 0.209 0.000 2.475 100 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.220 100 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.220 100 G C 1.526 176.442 174.900 0.028 0.000 1.125 100 G CA 1.085 46.261 45.100 0.127 0.000 0.755 100 G HN 0.509 nan 8.290 nan 0.000 0.565 101 Y N 0.040 120.249 120.300 -0.152 0.000 2.163 101 Y HA -0.099 4.451 4.550 -0.001 0.000 0.288 101 Y C 2.585 178.377 175.900 -0.179 0.000 1.136 101 Y CA 1.542 59.514 58.100 -0.214 0.000 1.147 101 Y CB -0.109 38.139 38.460 -0.354 0.000 0.987 101 Y HN 0.228 nan 8.280 nan 0.000 0.509 102 W N -0.024 121.215 121.300 -0.101 0.000 2.363 102 W HA -0.140 4.519 4.660 -0.002 0.000 0.296 102 W C 2.677 179.071 176.519 -0.208 0.000 1.212 102 W CA 1.554 58.776 57.345 -0.203 0.000 1.260 102 W CB -1.402 27.881 29.460 -0.295 0.000 1.131 102 W HN 0.252 nan 8.180 nan 0.000 0.530 103 A N 0.516 123.285 122.820 -0.085 0.000 1.883 103 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 103 A C 1.999 179.590 177.584 0.012 0.000 1.186 103 A CA 2.506 54.556 52.037 0.021 0.000 0.624 103 A CB -0.789 18.272 19.000 0.102 0.000 0.822 103 A HN 0.143 nan 8.150 nan 0.000 0.444 104 K N -0.140 120.208 120.400 -0.087 0.000 2.211 104 K HA -0.078 4.241 4.320 -0.001 0.000 0.203 104 K C 2.090 178.541 176.600 -0.248 0.000 1.050 104 K CA 1.393 57.586 56.287 -0.158 0.000 0.945 104 K CB -0.246 32.135 32.500 -0.199 0.000 0.732 104 K HN 0.478 nan 8.250 nan 0.000 0.451 105 R N -1.166 119.130 120.500 -0.339 0.000 2.152 105 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 105 R C 0.906 176.834 176.300 -0.620 0.000 1.117 105 R CA 1.519 57.303 56.100 -0.527 0.000 0.981 105 R CB -0.026 29.893 30.300 -0.635 0.000 0.870 105 R HN 0.272 nan 8.270 nan 0.000 0.451 106 Y N -1.725 118.530 120.300 -0.076 0.000 2.430 106 Y HA 0.332 4.881 4.550 -0.002 0.000 0.248 106 Y C 0.199 176.072 175.900 -0.045 0.000 1.108 106 Y CA -0.115 57.955 58.100 -0.051 0.000 1.264 106 Y CB 1.058 39.494 38.460 -0.040 0.000 1.172 106 Y HN -0.089 nan 8.280 nan 0.000 0.520 107 S N 0.525 116.250 115.700 0.042 0.000 2.546 107 S HA 0.330 4.799 4.470 -0.001 0.000 0.272 107 S C -2.445 172.082 174.600 -0.123 0.000 1.140 107 S CA -1.515 56.676 58.200 -0.015 0.000 0.920 107 S CB 1.686 64.930 63.200 0.073 0.000 1.083 107 S HN -0.132 nan 8.310 nan 0.000 0.476 108 P HA 0.044 nan 4.420 nan 0.000 0.237 108 P C -0.392 176.720 177.300 -0.313 0.000 1.178 108 P CA 0.531 63.429 63.100 -0.336 0.000 0.766 108 P CB -0.228 31.208 31.700 -0.439 0.000 0.876 109 H N 0.625 119.699 119.070 0.008 0.000 2.685 109 H HA 0.402 4.958 4.556 -0.001 0.000 0.286 109 H C -0.280 175.055 175.328 0.011 0.000 1.102 109 H CA -0.719 55.336 56.048 0.012 0.000 1.254 109 H CB 0.759 30.536 29.762 0.025 0.000 1.397 109 H HN 0.036 nan 8.280 nan 0.000 0.473 110 L N 4.716 125.992 121.223 0.087 0.000 2.381 110 L HA 0.411 4.750 4.340 -0.001 0.000 0.274 110 L C -1.381 175.500 176.870 0.019 0.000 0.988 110 L CA -0.470 54.401 54.840 0.052 0.000 0.824 110 L CB 1.451 43.527 42.059 0.029 0.000 1.263 110 L HN 0.405 nan 8.230 nan 0.000 0.410 111 L N 3.849 125.069 121.223 -0.006 0.000 2.330 111 L HA 0.701 5.040 4.340 -0.001 0.000 0.271 111 L C -0.543 176.318 176.870 -0.016 0.000 1.013 111 L CA -0.591 54.215 54.840 -0.057 0.000 0.816 111 L CB 2.094 44.048 42.059 -0.174 0.000 1.287 111 L HN 0.622 nan 8.230 nan 0.000 0.435 112 E N 1.734 121.928 120.200 -0.010 0.000 2.314 112 E HA 0.548 4.897 4.350 -0.001 0.000 0.272 112 E C -1.639 174.973 176.600 0.020 0.000 0.884 112 E CA -0.624 55.788 56.400 0.021 0.000 0.753 112 E CB 2.363 32.088 29.700 0.041 0.000 1.213 112 E HN 0.463 nan 8.360 nan 0.000 0.432 113 I N 3.465 124.053 120.570 0.030 0.000 2.355 113 I HA 0.289 4.458 4.170 -0.001 0.000 0.288 113 I C -0.654 175.494 176.117 0.052 0.000 0.999 113 I CA -0.408 60.914 61.300 0.036 0.000 1.163 113 I CB 1.545 39.562 38.000 0.029 0.000 1.316 113 I HN 0.438 nan 8.210 nan 0.000 0.454 114 E N 6.019 126.255 120.200 0.061 0.000 2.222 114 E HA 0.589 4.939 4.350 -0.001 0.000 0.267 114 E C -1.023 175.629 176.600 0.087 0.000 0.884 114 E CA -0.800 55.654 56.400 0.089 0.000 0.764 114 E CB 2.949 32.708 29.700 0.099 0.000 1.169 114 E HN 0.407 nan 8.360 nan 0.000 0.413 115 V N -0.297 119.685 119.914 0.113 0.000 2.960 115 V HA 0.656 4.776 4.120 -0.001 0.000 0.315 115 V C -2.699 173.499 176.094 0.172 0.000 1.087 115 V CA -2.981 59.380 62.300 0.102 0.000 0.982 115 V CB 1.379 33.245 31.823 0.071 0.000 1.039 115 V HN 0.441 nan 8.190 nan 0.000 0.437 116 P HA 0.137 nan 4.420 nan 0.000 0.269 116 P C -0.526 176.962 177.300 0.313 0.000 1.217 116 P CA 0.234 63.426 63.100 0.153 0.000 0.783 116 P CB 0.079 31.804 31.700 0.042 0.000 0.898 117 Y N 0.822 121.199 120.300 0.127 0.000 2.465 117 Y HA 0.024 4.573 4.550 -0.002 0.000 0.311 117 Y C 1.433 177.539 175.900 0.342 0.000 1.204 117 Y CA 0.095 58.329 58.100 0.224 0.000 1.272 117 Y CB -1.307 37.310 38.460 0.262 0.000 1.083 117 Y HN 0.386 nan 8.280 nan 0.000 0.508 118 N N -0.983 117.816 118.700 0.165 0.000 2.177 118 N HA 0.032 4.771 4.740 -0.001 0.000 0.218 118 N C -0.052 175.390 175.510 -0.114 0.000 1.182 118 N CA 0.068 52.991 53.050 -0.212 0.000 0.882 118 N CB 0.306 38.158 38.487 -1.057 0.000 1.052 118 N HN 0.240 nan 8.380 nan 0.000 0.519 119 E N -0.080 120.119 120.200 -0.001 0.000 2.281 119 E HA 0.740 5.090 4.350 -0.001 0.000 0.257 119 E C -0.952 175.664 176.600 0.027 0.000 0.971 119 E CA -1.194 55.202 56.400 -0.006 0.000 0.839 119 E CB 1.925 31.625 29.700 0.001 0.000 1.238 119 E HN 0.246 nan 8.360 nan 0.000 0.412 120 A N 1.176 124.006 122.820 0.017 0.000 2.330 120 A HA 0.476 4.795 4.320 -0.001 0.000 0.329 120 A C -0.395 177.204 177.584 0.026 0.000 1.135 120 A CA -0.695 51.358 52.037 0.026 0.000 0.817 120 A CB 0.585 19.597 19.000 0.021 0.000 1.269 120 A HN 0.440 nan 8.150 nan 0.000 0.469 121 I N 1.822 122.410 120.570 0.029 0.000 2.683 121 I HA 0.006 4.175 4.170 -0.001 0.000 0.286 121 I C 0.102 176.231 176.117 0.021 0.000 1.175 121 I CA 0.365 61.681 61.300 0.027 0.000 1.429 121 I CB 0.249 38.264 38.000 0.026 0.000 1.371 121 I HN 0.627 nan 8.210 nan 0.000 0.569 122 D N 9.033 129.445 120.400 0.019 0.000 2.316 122 D HA 0.227 4.866 4.640 -0.001 0.000 0.245 122 D C -1.738 174.570 176.300 0.014 0.000 1.171 122 D CA -2.171 51.838 54.000 0.015 0.000 0.856 122 D CB 1.685 42.493 40.800 0.014 0.000 1.090 122 D HN 0.170 nan 8.370 nan 0.000 0.476 123 P HA -0.172 nan 4.420 nan 0.000 0.217 123 P C 1.178 178.485 177.300 0.012 0.000 1.148 123 P CA 1.103 64.210 63.100 0.011 0.000 0.828 123 P CB 0.263 31.968 31.700 0.009 0.000 0.783 124 Q N -0.513 119.295 119.800 0.013 0.000 2.079 124 Q HA -0.149 4.190 4.340 -0.001 0.000 0.200 124 Q C 2.056 178.067 176.000 0.018 0.000 0.974 124 Q CA 1.677 57.488 55.803 0.014 0.000 0.840 124 Q CB -0.648 28.097 28.738 0.013 0.000 0.898 124 Q HN 0.110 nan 8.270 nan 0.000 0.430 125 A N -0.217 122.614 122.820 0.018 0.000 1.908 125 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 125 A C 2.186 179.784 177.584 0.024 0.000 1.181 125 A CA 1.619 53.670 52.037 0.023 0.000 0.627 125 A CB -0.757 18.257 19.000 0.023 0.000 0.818 125 A HN 0.308 nan 8.150 nan 0.000 0.445 126 V N -0.145 119.779 119.914 0.017 0.000 2.295 126 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 126 V C 3.061 179.162 176.094 0.011 0.000 1.049 126 V CA 1.943 64.249 62.300 0.008 0.000 1.024 126 V CB -1.376 30.448 31.823 0.001 0.000 0.648 126 V HN 0.615 nan 8.190 nan 0.000 0.447 127 A N 0.042 122.872 122.820 0.018 0.000 1.908 127 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 127 A C 1.990 179.597 177.584 0.038 0.000 1.181 127 A CA 2.170 54.224 52.037 0.028 0.000 0.627 127 A CB -0.667 18.348 19.000 0.025 0.000 0.818 127 A HN 0.551 nan 8.150 nan 0.000 0.445 128 D N -1.031 119.390 120.400 0.035 0.000 2.117 128 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 128 D C 1.843 178.180 176.300 0.061 0.000 0.987 128 D CA 1.734 55.759 54.000 0.041 0.000 0.829 128 D CB -0.381 40.439 40.800 0.034 0.000 0.961 128 D HN 0.420 nan 8.370 nan 0.000 0.460 129 M N 0.306 119.948 119.600 0.070 0.000 2.086 129 M HA -0.073 4.406 4.480 -0.001 0.000 0.261 129 M C 1.905 178.287 176.300 0.137 0.000 1.067 129 M CA 1.288 56.663 55.300 0.124 0.000 1.116 129 M CB -0.380 32.264 32.600 0.074 0.000 1.348 129 M HN -0.055 nan 8.290 nan 0.000 0.407 130 L N -0.449 120.803 121.223 0.048 0.000 2.083 130 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 130 L C 2.544 179.529 176.870 0.193 0.000 1.083 130 L CA 1.596 56.444 54.840 0.013 0.000 0.752 130 L CB -0.894 41.118 42.059 -0.078 0.000 0.899 130 L HN 0.377 nan 8.230 nan 0.000 0.433 131 K N 0.520 120.997 120.400 0.130 0.000 2.057 131 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 131 K C 2.060 178.688 176.600 0.047 0.000 1.050 131 K CA 1.319 57.663 56.287 0.096 0.000 0.935 131 K CB -0.053 32.479 32.500 0.054 0.000 0.715 131 K HN 0.270 nan 8.250 nan 0.000 0.439 132 A N 0.266 123.093 122.820 0.011 0.000 2.066 132 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 132 A C 0.288 177.663 177.584 -0.348 0.000 1.157 132 A CA 0.762 52.705 52.037 -0.157 0.000 0.670 132 A CB -0.120 18.774 19.000 -0.176 0.000 0.804 132 A HN 0.359 nan 8.150 nan 0.000 0.453 133 H N -0.879 118.239 119.070 0.080 0.000 2.448 133 H HA 0.190 4.745 4.556 -0.001 0.000 0.237 133 H C -2.164 173.277 175.328 0.188 0.000 1.391 133 H CA -1.469 54.634 56.048 0.091 0.000 1.477 133 H CB 0.843 30.638 29.762 0.055 0.000 1.520 133 H HN 0.285 nan 8.280 nan 0.000 0.502 134 P HA -0.160 nan 4.420 nan 0.000 0.225 134 P C 1.455 178.867 177.300 0.187 0.000 1.148 134 P CA 0.902 64.113 63.100 0.184 0.000 0.779 134 P CB 0.403 32.120 31.700 0.030 0.000 0.780 135 E N 0.688 120.995 120.200 0.178 0.000 2.338 135 E HA -0.115 4.234 4.350 -0.001 0.000 0.197 135 E C 0.772 177.477 176.600 0.175 0.000 1.007 135 E CA 0.166 56.647 56.400 0.134 0.000 0.849 135 E CB -1.002 28.747 29.700 0.081 0.000 0.774 135 E HN 0.297 nan 8.360 nan 0.000 0.506 136 I N 2.931 123.653 120.570 0.252 0.000 2.741 136 I HA -0.106 4.063 4.170 -0.001 0.000 0.288 136 I C 1.401 177.673 176.117 0.259 0.000 1.192 136 I CA 0.999 62.405 61.300 0.177 0.000 1.426 136 I CB 0.710 38.697 38.000 -0.022 0.000 1.367 136 I HN 0.142 nan 8.210 nan 0.000 0.563 137 T N 2.057 116.723 114.554 0.188 0.000 2.955 137 T HA 0.272 4.621 4.350 -0.001 0.000 0.251 137 T C 0.250 175.110 174.700 0.266 0.000 1.002 137 T CA -0.128 62.113 62.100 0.235 0.000 0.970 137 T CB 0.352 69.348 68.868 0.213 0.000 1.091 137 T HN 0.250 nan 8.240 nan 0.000 0.495 138 V N 1.773 121.800 119.914 0.187 0.000 2.709 138 V HA 0.701 4.820 4.120 -0.001 0.000 0.308 138 V C -1.009 175.152 176.094 0.112 0.000 1.062 138 V CA -0.921 61.487 62.300 0.181 0.000 0.901 138 V CB 2.266 34.184 31.823 0.158 0.000 1.003 138 V HN 0.215 nan 8.190 nan 0.000 0.425 139 V N 3.180 123.144 119.914 0.085 0.000 2.588 139 V HA 0.687 4.806 4.120 -0.001 0.000 0.304 139 V C -0.086 176.010 176.094 0.004 0.000 1.042 139 V CA -0.468 61.853 62.300 0.034 0.000 0.877 139 V CB 2.282 34.101 31.823 -0.008 0.000 0.996 139 V HN 1.004 nan 8.190 nan 0.000 0.425 140 S N 3.405 119.097 115.700 -0.013 0.000 2.503 140 S HA 0.893 5.362 4.470 -0.001 0.000 0.301 140 S C -0.811 173.714 174.600 -0.125 0.000 1.087 140 S CA -0.822 57.281 58.200 -0.161 0.000 1.042 140 S CB 2.114 65.125 63.200 -0.315 0.000 1.043 140 S HN 0.789 nan 8.310 nan 0.000 0.489 141 V N 1.190 121.000 119.914 -0.174 0.000 3.012 141 V HA 0.615 4.734 4.120 -0.001 0.000 0.307 141 V C -1.144 174.887 176.094 -0.105 0.000 1.166 141 V CA -0.730 61.514 62.300 -0.094 0.000 0.974 141 V CB 1.825 33.616 31.823 -0.052 0.000 1.040 141 V HN 1.287 nan 8.190 nan 0.000 0.428 142 C N 4.918 124.194 119.300 -0.039 0.000 2.329 142 C HA 0.504 4.963 4.460 -0.001 0.000 0.329 142 C C 1.415 176.437 174.990 0.052 0.000 1.275 142 C CA 0.024 59.031 59.018 -0.018 0.000 1.726 142 C CB 0.223 27.971 27.740 0.013 0.000 2.291 142 C HN 1.128 nan 8.230 nan 0.000 0.514 143 H N 2.150 121.176 119.070 -0.074 0.000 2.294 143 H HA -0.021 4.534 4.556 -0.001 0.000 0.306 143 H C 0.032 175.383 175.328 0.038 0.000 1.065 143 H CA 1.232 57.259 56.048 -0.035 0.000 1.343 143 H CB 0.017 29.741 29.762 -0.063 0.000 1.396 143 H HN 0.720 nan 8.280 nan 0.000 0.506 144 H N 0.965 119.941 119.070 -0.157 0.000 2.685 144 H HA 0.155 4.710 4.556 -0.001 0.000 0.307 144 H C -1.299 173.968 175.328 -0.102 0.000 1.017 144 H CA -1.034 54.899 56.048 -0.192 0.000 1.237 144 H CB 0.277 29.889 29.762 -0.250 0.000 1.409 144 H HN 0.235 nan 8.280 nan 0.000 0.488 145 D N 4.054 124.459 120.400 0.009 0.000 2.435 145 D HA 0.040 4.679 4.640 -0.001 0.000 0.230 145 D C 0.660 176.865 176.300 -0.158 0.000 1.215 145 D CA 0.095 54.058 54.000 -0.063 0.000 0.947 145 D CB 0.644 41.434 40.800 -0.018 0.000 1.048 145 D HN 0.699 nan 8.370 nan 0.000 0.512 146 T N 2.647 116.958 114.554 -0.406 0.000 2.699 146 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 146 T C -0.963 173.646 174.700 -0.150 0.000 1.036 146 T CA 0.816 62.587 62.100 -0.548 0.000 1.147 146 T CB -0.824 67.736 68.868 -0.514 0.000 0.862 146 T HN 0.402 nan 8.240 nan 0.000 0.446 147 P HA 0.085 nan 4.420 nan 0.000 0.231 147 P C 1.040 178.314 177.300 -0.043 0.000 1.158 147 P CA 0.872 63.956 63.100 -0.027 0.000 0.763 147 P CB -0.002 31.695 31.700 -0.007 0.000 0.805 148 S N -2.463 113.257 115.700 0.034 0.000 2.526 148 S HA 0.306 4.775 4.470 -0.001 0.000 0.220 148 S C 1.422 176.186 174.600 0.274 0.000 1.017 148 S CA 0.346 58.653 58.200 0.178 0.000 0.930 148 S CB -0.088 63.283 63.200 0.286 0.000 0.856 148 S HN 0.258 nan 8.310 nan 0.000 0.497 149 G N 3.232 112.173 108.800 0.235 0.000 2.249 149 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.273 149 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.273 149 G C 0.145 175.190 174.900 0.241 0.000 1.036 149 G CA 0.714 46.022 45.100 0.347 0.000 0.824 149 G HN 0.698 nan 8.290 nan 0.000 0.504 150 T N -2.171 112.533 114.554 0.249 0.000 2.932 150 T HA 0.797 5.147 4.350 -0.001 0.000 0.289 150 T C -0.276 174.477 174.700 0.089 0.000 1.039 150 T CA -1.209 60.966 62.100 0.126 0.000 1.024 150 T CB 2.725 71.666 68.868 0.121 0.000 1.090 150 T HN 0.322 nan 8.240 nan 0.000 0.496 151 I N 2.500 123.066 120.570 -0.006 0.000 2.433 151 I HA 0.413 4.583 4.170 -0.001 0.000 0.292 151 I C -0.324 175.808 176.117 0.026 0.000 1.001 151 I CA -0.963 60.303 61.300 -0.056 0.000 1.119 151 I CB 1.742 39.653 38.000 -0.148 0.000 1.289 151 I HN 0.688 nan 8.210 nan 0.000 0.438 152 N N 7.316 126.069 118.700 0.088 0.000 2.509 152 N HA 0.343 5.082 4.740 -0.001 0.000 0.287 152 N C -2.263 173.328 175.510 0.135 0.000 1.121 152 N CA -1.315 51.795 53.050 0.100 0.000 0.977 152 N CB 1.255 39.794 38.487 0.086 0.000 1.167 152 N HN 0.301 nan 8.380 nan 0.000 0.476 153 P HA 0.116 nan 4.420 nan 0.000 0.237 153 P C 1.040 178.350 177.300 0.017 0.000 1.788 153 P CA -0.092 63.036 63.100 0.046 0.000 1.061 153 P CB -0.595 31.121 31.700 0.026 0.000 1.967 154 I N -1.912 118.655 120.570 -0.006 0.000 2.493 154 I HA -0.142 4.027 4.170 -0.001 0.000 0.254 154 I C 1.109 177.188 176.117 -0.064 0.000 1.160 154 I CA 1.251 62.513 61.300 -0.064 0.000 1.445 154 I CB -0.641 37.256 38.000 -0.170 0.000 1.086 154 I HN -0.099 nan 8.210 nan 0.000 0.433 155 D N 2.201 122.562 120.400 -0.064 0.000 2.097 155 D HA -0.110 4.530 4.640 -0.001 0.000 0.195 155 D C 2.447 178.735 176.300 -0.021 0.000 0.989 155 D CA 1.952 55.928 54.000 -0.041 0.000 0.827 155 D CB -0.233 40.546 40.800 -0.034 0.000 0.966 155 D HN 0.502 nan 8.370 nan 0.000 0.456 156 A N 0.812 123.624 122.820 -0.012 0.000 1.877 156 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 156 A C 2.404 179.986 177.584 -0.004 0.000 1.186 156 A CA 1.092 53.127 52.037 -0.004 0.000 0.620 156 A CB -0.864 18.136 19.000 0.001 0.000 0.822 156 A HN 0.197 nan 8.150 nan 0.000 0.443 157 I N -0.204 120.362 120.570 -0.006 0.000 2.151 157 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 157 I C 2.716 178.827 176.117 -0.010 0.000 1.080 157 I CA 1.357 62.652 61.300 -0.007 0.000 1.339 157 I CB -0.751 37.244 38.000 -0.008 0.000 1.039 157 I HN 0.412 nan 8.210 nan 0.000 0.409 158 G N 0.267 109.057 108.800 -0.015 0.000 2.442 158 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.219 158 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.219 158 G C 1.830 176.725 174.900 -0.009 0.000 1.141 158 G CA 0.863 45.955 45.100 -0.014 0.000 0.763 158 G HN 0.519 nan 8.290 nan 0.000 0.554 159 A N 0.509 123.325 122.820 -0.007 0.000 1.898 159 A HA 0.157 4.476 4.320 -0.001 0.000 0.216 159 A C 2.422 180.010 177.584 0.007 0.000 1.181 159 A CA 1.118 53.153 52.037 -0.002 0.000 0.620 159 A CB -0.346 18.653 19.000 -0.002 0.000 0.819 159 A HN 0.349 nan 8.150 nan 0.000 0.442 160 L N -0.588 120.641 121.223 0.010 0.000 2.046 160 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 160 L C 2.500 179.393 176.870 0.038 0.000 1.077 160 L CA 1.046 55.900 54.840 0.022 0.000 0.747 160 L CB -0.576 41.492 42.059 0.014 0.000 0.896 160 L HN 0.238 nan 8.230 nan 0.000 0.432 161 V N -1.125 118.799 119.914 0.017 0.000 2.358 161 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 161 V C 2.696 178.817 176.094 0.045 0.000 1.047 161 V CA 1.940 64.252 62.300 0.019 0.000 1.035 161 V CB -0.193 31.626 31.823 -0.007 0.000 0.658 161 V HN 0.458 nan 8.190 nan 0.000 0.452 162 S N -0.028 115.680 115.700 0.013 0.000 2.368 162 S HA -0.202 4.267 4.470 -0.001 0.000 0.225 162 S C 2.144 176.749 174.600 0.008 0.000 1.030 162 S CA 1.717 59.912 58.200 -0.008 0.000 0.999 162 S CB -0.333 62.855 63.200 -0.020 0.000 0.844 162 S HN 0.610 nan 8.310 nan 0.000 0.459 163 A N 0.279 123.115 122.820 0.027 0.000 1.902 163 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 163 A C 1.931 179.541 177.584 0.044 0.000 1.181 163 A CA 2.100 54.153 52.037 0.026 0.000 0.623 163 A CB -1.351 17.667 19.000 0.030 0.000 0.818 163 A HN 0.832 nan 8.150 nan 0.000 0.443 164 H N -1.037 118.024 119.070 -0.014 0.000 2.422 164 H HA 0.088 4.643 4.556 -0.001 0.000 0.298 164 H C 1.409 176.726 175.328 -0.019 0.000 1.098 164 H CA 1.948 57.992 56.048 -0.007 0.000 1.315 164 H CB -0.148 29.618 29.762 0.007 0.000 1.382 164 H HN 0.668 nan 8.280 nan 0.000 0.523 165 G N -1.335 107.492 108.800 0.045 0.000 2.134 165 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.209 165 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.209 165 G C 0.223 175.112 174.900 -0.018 0.000 0.993 165 G CA 0.286 45.362 45.100 -0.040 0.000 0.669 165 G HN 0.757 nan 8.290 nan 0.000 0.519 166 A N -0.685 122.198 122.820 0.104 0.000 2.264 166 A HA 0.828 5.147 4.320 -0.001 0.000 0.304 166 A C -0.132 177.412 177.584 -0.067 0.000 1.100 166 A CA -0.604 51.494 52.037 0.102 0.000 0.839 166 A CB 0.671 19.782 19.000 0.184 0.000 1.121 166 A HN 0.601 nan 8.150 nan 0.000 0.496 167 Y N -0.546 119.788 120.300 0.056 0.000 2.301 167 Y HA 0.460 5.009 4.550 -0.001 0.000 0.325 167 Y C 0.100 176.005 175.900 0.009 0.000 1.203 167 Y CA 0.028 58.144 58.100 0.026 0.000 1.255 167 Y CB 1.212 39.685 38.460 0.023 0.000 1.232 167 Y HN 0.532 nan 8.280 nan 0.000 0.501 168 L N 4.578 125.878 121.223 0.127 0.000 2.333 168 L HA 0.594 4.933 4.340 -0.001 0.000 0.280 168 L C -1.222 175.659 176.870 0.018 0.000 1.004 168 L CA -0.425 54.444 54.840 0.048 0.000 0.820 168 L CB 0.750 42.818 42.059 0.015 0.000 1.247 168 L HN 0.491 nan 8.230 nan 0.000 0.416 169 I N 5.697 126.236 120.570 -0.052 0.000 2.354 169 I HA 0.470 4.639 4.170 -0.001 0.000 0.292 169 I C -0.813 175.175 176.117 -0.215 0.000 0.989 169 I CA -0.777 60.436 61.300 -0.145 0.000 1.188 169 I CB 1.763 39.610 38.000 -0.256 0.000 1.342 169 I HN 0.248 nan 8.210 nan 0.000 0.457 170 V N 4.699 124.505 119.914 -0.179 0.000 2.495 170 V HA 0.279 4.398 4.120 -0.001 0.000 0.298 170 V C -0.462 175.447 176.094 -0.307 0.000 1.031 170 V CA -0.610 61.564 62.300 -0.210 0.000 0.871 170 V CB 2.052 33.799 31.823 -0.128 0.000 0.988 170 V HN 0.644 nan 8.190 nan 0.000 0.432 171 D N 4.203 124.441 120.400 -0.270 0.000 2.396 171 D HA 0.495 5.134 4.640 -0.001 0.000 0.225 171 D C 0.283 176.421 176.300 -0.269 0.000 1.121 171 D CA -0.313 53.534 54.000 -0.256 0.000 0.853 171 D CB 1.772 42.481 40.800 -0.152 0.000 1.043 171 D HN 0.640 nan 8.370 nan 0.000 0.500 172 A N 3.841 126.403 122.820 -0.430 0.000 2.701 172 A HA 0.240 4.559 4.320 -0.001 0.000 0.297 172 A C 1.685 179.166 177.584 -0.172 0.000 1.197 172 A CA -0.322 51.531 52.037 -0.307 0.000 0.963 172 A CB 0.033 18.658 19.000 -0.626 0.000 1.175 172 A HN 0.447 nan 8.150 nan 0.000 0.531 173 V N 0.805 120.604 119.914 -0.191 0.000 2.332 173 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 173 V C 2.388 178.426 176.094 -0.093 0.000 1.055 173 V CA 2.625 64.834 62.300 -0.152 0.000 1.038 173 V CB -0.375 31.320 31.823 -0.213 0.000 0.651 173 V HN 0.838 nan 8.190 nan 0.000 0.450 174 S N -1.437 114.202 115.700 -0.103 0.000 2.575 174 S HA 0.150 4.619 4.470 -0.001 0.000 0.237 174 S C 1.289 175.950 174.600 0.102 0.000 0.975 174 S CA 0.297 58.480 58.200 -0.028 0.000 0.960 174 S CB 0.533 63.629 63.200 -0.173 0.000 0.822 174 S HN 0.662 nan 8.310 nan 0.000 0.472 175 S N 0.177 115.899 115.700 0.037 0.000 2.930 175 S HA 0.352 4.821 4.470 -0.001 0.000 0.253 175 S C 0.145 174.727 174.600 -0.029 0.000 1.083 175 S CA -0.492 57.693 58.200 -0.026 0.000 0.836 175 S CB -0.771 62.383 63.200 -0.076 0.000 0.814 175 S HN 0.402 nan 8.310 nan 0.000 0.467 176 F N 4.149 124.074 119.950 -0.041 0.000 2.608 176 F HA 0.426 4.952 4.527 -0.002 0.000 0.380 176 F C 1.546 177.300 175.800 -0.077 0.000 1.083 176 F CA 1.606 59.589 58.000 -0.029 0.000 1.266 176 F CB 0.194 39.226 39.000 0.053 0.000 1.076 176 F HN 0.589 nan 8.300 nan 0.000 0.574 177 G N 3.475 111.612 108.800 -1.105 0.000 2.253 177 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.251 177 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.251 177 G C 0.944 175.752 174.900 -0.153 0.000 0.998 177 G CA 0.236 44.923 45.100 -0.687 0.000 0.621 177 G HN 1.494 nan 8.290 nan 0.000 0.524 178 G N -0.027 108.559 108.800 -0.357 0.000 3.228 178 G HA2 0.642 4.601 3.960 -0.001 0.000 0.245 178 G HA3 0.642 4.601 3.960 -0.001 0.000 0.245 178 G C 0.369 175.050 174.900 -0.366 0.000 1.051 178 G CA 0.994 45.694 45.100 -0.667 0.000 0.809 178 G HN 1.385 nan 8.290 nan 0.000 0.531 179 M N -2.457 116.778 119.600 -0.609 0.000 2.833 179 M HA 0.501 4.980 4.480 -0.001 0.000 0.270 179 M C -1.666 173.678 176.300 -1.594 0.000 1.209 179 M CA -0.966 53.848 55.300 -0.811 0.000 0.826 179 M CB 1.553 33.911 32.600 -0.403 0.000 1.657 179 M HN -0.206 nan 8.290 nan 0.000 0.492 180 K N 1.744 121.252 120.400 -1.487 0.000 2.351 180 K HA 0.317 4.636 4.320 -0.001 0.000 0.287 180 K C -1.145 175.029 176.600 -0.711 0.000 1.068 180 K CA 0.656 56.035 56.287 -1.513 0.000 0.998 180 K CB 0.204 32.260 32.500 -0.741 0.000 0.968 180 K HN 0.725 nan 8.250 nan 0.000 0.464 181 T N 3.667 117.768 114.554 -0.755 0.000 3.159 181 T HA 0.356 4.705 4.350 -0.001 0.000 0.343 181 T C -2.041 172.334 174.700 -0.542 0.000 1.364 181 T CA -0.792 61.091 62.100 -0.362 0.000 1.102 181 T CB 0.588 69.432 68.868 -0.041 0.000 1.263 181 T HN 0.765 nan 8.240 nan 0.000 0.477 182 H N 2.677 121.750 119.070 0.004 0.000 3.046 182 H HA 0.371 4.926 4.556 -0.001 0.000 0.361 182 H C -2.207 172.777 175.328 -0.574 0.000 1.235 182 H CA -1.394 54.541 56.048 -0.188 0.000 1.146 182 H CB 1.743 31.487 29.762 -0.030 0.000 1.859 182 H HN 0.254 nan 8.280 nan 0.000 0.548 183 P HA -0.275 nan 4.420 nan 0.000 0.217 183 P C 1.229 178.382 177.300 -0.246 0.000 1.158 183 P CA 2.248 64.918 63.100 -0.717 0.000 0.887 183 P CB 0.335 31.720 31.700 -0.524 0.000 0.792 184 E N -0.509 119.602 120.200 -0.149 0.000 2.085 184 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 184 E C 1.386 177.959 176.600 -0.045 0.000 0.994 184 E CA 1.504 57.859 56.400 -0.074 0.000 0.801 184 E CB -1.183 28.480 29.700 -0.061 0.000 0.743 184 E HN 0.175 nan 8.360 nan 0.000 0.453 185 D N 0.791 121.179 120.400 -0.020 0.000 2.182 185 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 185 D C 1.838 178.126 176.300 -0.020 0.000 0.986 185 D CA 1.716 55.719 54.000 0.004 0.000 0.847 185 D CB -0.304 40.526 40.800 0.049 0.000 0.942 185 D HN 0.551 nan 8.370 nan 0.000 0.467 186 C N -1.222 118.059 119.300 -0.032 0.000 3.000 186 C HA 0.390 4.850 4.460 -0.001 0.000 0.286 186 C C 0.266 175.246 174.990 -0.018 0.000 1.343 186 C CA -0.873 58.129 59.018 -0.026 0.000 1.742 186 C CB -0.263 27.461 27.740 -0.027 0.000 2.200 186 C HN -0.019 nan 8.230 nan 0.000 0.621 187 K N 0.630 121.015 120.400 -0.025 0.000 3.077 187 K HA -0.185 4.135 4.320 -0.001 0.000 0.264 187 K C 0.341 176.934 176.600 -0.011 0.000 1.008 187 K CA 1.180 57.453 56.287 -0.023 0.000 0.740 187 K CB -2.131 30.356 32.500 -0.022 0.000 1.273 187 K HN 1.006 nan 8.250 nan 0.000 0.477 188 A N 0.653 123.471 122.820 -0.003 0.000 2.401 188 A HA 0.212 4.532 4.320 -0.001 0.000 0.259 188 A C 1.182 178.777 177.584 0.019 0.000 1.103 188 A CA -0.149 51.908 52.037 0.034 0.000 0.789 188 A CB 0.336 19.411 19.000 0.124 0.000 1.035 188 A HN 0.233 nan 8.150 nan 0.000 0.491 189 D N 1.118 121.540 120.400 0.038 0.000 2.262 189 D HA 0.130 4.769 4.640 -0.001 0.000 0.212 189 D C 0.147 176.441 176.300 -0.010 0.000 0.964 189 D CA 1.318 55.349 54.000 0.052 0.000 0.875 189 D CB 0.278 41.189 40.800 0.184 0.000 0.996 189 D HN 0.553 nan 8.370 nan 0.000 0.497 190 I N 0.358 120.922 120.570 -0.010 0.000 2.466 190 I HA 0.223 4.392 4.170 -0.001 0.000 0.289 190 I C -1.358 174.768 176.117 0.016 0.000 1.026 190 I CA -0.946 60.325 61.300 -0.048 0.000 1.078 190 I CB 2.353 40.297 38.000 -0.094 0.000 1.249 190 I HN -0.182 nan 8.210 nan 0.000 0.429 191 Y N 6.752 126.972 120.300 -0.134 0.000 2.332 191 Y HA 0.562 5.111 4.550 -0.001 0.000 0.326 191 Y C -1.171 174.641 175.900 -0.147 0.000 0.978 191 Y CA -0.687 57.333 58.100 -0.134 0.000 1.205 191 Y CB 1.384 39.766 38.460 -0.130 0.000 1.131 191 Y HN 0.245 nan 8.280 nan 0.000 0.462 192 V N 6.358 126.104 119.914 -0.279 0.000 2.370 192 V HA 0.513 4.632 4.120 -0.001 0.000 0.279 192 V C 0.089 175.999 176.094 -0.307 0.000 1.029 192 V CA -0.147 62.019 62.300 -0.222 0.000 0.870 192 V CB 1.184 32.909 31.823 -0.165 0.000 0.984 192 V HN 0.891 nan 8.190 nan 0.000 0.451 193 T N 2.951 117.381 114.554 -0.208 0.000 2.716 193 T HA 0.891 5.240 4.350 -0.001 0.000 0.286 193 T C -0.220 174.413 174.700 -0.111 0.000 1.052 193 T CA 0.144 62.145 62.100 -0.165 0.000 1.024 193 T CB 2.050 70.842 68.868 -0.127 0.000 1.349 193 T HN 0.993 nan 8.240 nan 0.000 0.525 194 G N 0.345 109.107 108.800 -0.063 0.000 2.687 194 G HA2 0.596 4.556 3.960 -0.001 0.000 0.291 194 G HA3 0.596 4.556 3.960 -0.001 0.000 0.291 194 G C -2.403 172.490 174.900 -0.010 0.000 1.420 194 G CA -0.903 44.164 45.100 -0.053 0.000 0.796 194 G HN 0.463 nan 8.290 nan 0.000 0.485 195 P HA 0.018 nan 4.420 nan 0.000 0.224 195 P C 0.598 177.908 177.300 0.016 0.000 1.157 195 P CA 0.732 63.839 63.100 0.011 0.000 0.799 195 P CB 0.476 32.177 31.700 0.001 0.000 0.809 196 N N -0.819 117.878 118.700 -0.004 0.000 2.320 196 N HA 0.091 4.830 4.740 -0.001 0.000 0.237 196 N C 0.687 176.185 175.510 -0.020 0.000 1.129 196 N CA 0.012 53.055 53.050 -0.011 0.000 0.854 196 N CB 0.025 38.501 38.487 -0.018 0.000 1.083 196 N HN -0.137 nan 8.380 nan 0.000 0.504 197 K N -1.281 119.116 120.400 -0.005 0.000 4.643 197 K HA 0.370 4.689 4.320 -0.001 0.000 0.226 197 K C 1.424 178.049 176.600 0.042 0.000 1.147 197 K CA 0.127 56.415 56.287 0.002 0.000 1.941 197 K CB -0.753 31.742 32.500 -0.008 0.000 2.803 197 K HN 0.006 nan 8.250 nan 0.000 0.590 198 C N 1.616 120.954 119.300 0.064 0.000 2.422 198 C HA 0.046 4.505 4.460 -0.001 0.000 0.279 198 C C 2.323 177.407 174.990 0.157 0.000 1.305 198 C CA 0.559 59.659 59.018 0.136 0.000 1.757 198 C CB -0.946 26.763 27.740 -0.052 0.000 1.962 198 C HN 0.348 nan 8.230 nan 0.000 0.499 199 L N 0.810 122.082 121.223 0.080 0.000 2.465 199 L HA 0.116 4.455 4.340 -0.001 0.000 0.224 199 L C 1.948 178.962 176.870 0.240 0.000 1.145 199 L CA 1.019 55.933 54.840 0.123 0.000 0.834 199 L CB -0.850 41.233 42.059 0.039 0.000 0.944 199 L HN 0.524 nan 8.230 nan 0.000 0.451 200 G N 0.502 109.358 108.800 0.094 0.000 2.249 200 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.273 200 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.273 200 G C 0.213 175.168 174.900 0.092 0.000 1.036 200 G CA 0.268 45.339 45.100 -0.050 0.000 0.824 200 G HN 0.539 nan 8.290 nan 0.000 0.504 201 A N -0.065 122.805 122.820 0.083 0.000 2.299 201 A HA 0.992 5.311 4.320 -0.001 0.000 0.332 201 A C -1.811 175.793 177.584 0.033 0.000 1.131 201 A CA -1.467 50.615 52.037 0.076 0.000 0.844 201 A CB 1.694 20.738 19.000 0.075 0.000 1.251 201 A HN 0.192 nan 8.150 nan 0.000 0.486 202 P HA 0.296 nan 4.420 nan 0.000 0.274 202 P C -2.766 174.540 177.300 0.010 0.000 1.246 202 P CA -1.324 61.787 63.100 0.018 0.000 0.795 202 P CB -0.181 31.535 31.700 0.028 0.000 1.006 203 P HA 0.185 nan 4.420 nan 0.000 0.274 203 P C 0.615 177.918 177.300 0.005 0.000 1.231 203 P CA 0.417 63.516 63.100 -0.002 0.000 0.790 203 P CB 0.372 32.071 31.700 -0.003 0.000 0.951 204 G N 0.481 109.278 108.800 -0.005 0.000 2.370 204 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.174 204 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.174 204 G C -0.418 174.467 174.900 -0.024 0.000 1.002 204 G CA -0.422 44.680 45.100 0.003 0.000 0.730 204 G HN 0.424 nan 8.290 nan 0.000 0.497 205 L N 0.618 121.804 121.223 -0.061 0.000 2.301 205 L HA 0.859 5.198 4.340 -0.001 0.000 0.264 205 L C -0.199 176.592 176.870 -0.132 0.000 1.016 205 L CA -1.026 53.730 54.840 -0.139 0.000 0.821 205 L CB 2.399 44.354 42.059 -0.172 0.000 1.346 205 L HN 0.024 nan 8.230 nan 0.000 0.429 206 T N 1.520 115.966 114.554 -0.181 0.000 2.848 206 T HA 0.633 4.982 4.350 -0.001 0.000 0.285 206 T C -0.583 174.022 174.700 -0.158 0.000 0.995 206 T CA -0.490 61.521 62.100 -0.148 0.000 0.970 206 T CB 1.540 70.324 68.868 -0.141 0.000 0.976 206 T HN 0.351 nan 8.240 nan 0.000 0.441 207 M N 3.561 123.082 119.600 -0.131 0.000 2.167 207 M HA 0.550 5.029 4.480 -0.001 0.000 0.333 207 M C -0.604 175.631 176.300 -0.108 0.000 1.030 207 M CA -0.368 54.857 55.300 -0.124 0.000 0.963 207 M CB 1.915 34.432 32.600 -0.139 0.000 1.589 207 M HN 0.395 nan 8.290 nan 0.000 0.431 208 M N 2.408 121.961 119.600 -0.077 0.000 2.197 208 M HA 0.597 5.076 4.480 -0.001 0.000 0.301 208 M C -0.549 175.729 176.300 -0.037 0.000 0.987 208 M CA -0.442 54.823 55.300 -0.057 0.000 0.921 208 M CB 1.574 34.127 32.600 -0.078 0.000 1.569 208 M HN 0.801 nan 8.290 nan 0.000 0.431 209 G N 3.688 112.483 108.800 -0.008 0.000 2.370 209 G HA2 0.545 4.504 3.960 -0.001 0.000 0.272 209 G HA3 0.545 4.504 3.960 -0.001 0.000 0.272 209 G C -1.140 173.718 174.900 -0.070 0.000 1.208 209 G CA -0.356 44.720 45.100 -0.039 0.000 0.856 209 G HN 0.576 nan 8.290 nan 0.000 0.500 210 V N 2.207 122.062 119.914 -0.099 0.000 2.525 210 V HA 0.394 4.514 4.120 -0.001 0.000 0.299 210 V C 0.471 176.484 176.094 -0.135 0.000 1.034 210 V CA -0.962 61.176 62.300 -0.269 0.000 0.863 210 V CB 1.379 32.760 31.823 -0.737 0.000 0.999 210 V HN 1.048 nan 8.190 nan 0.000 0.423 211 S N 3.334 118.979 115.700 -0.090 0.000 2.585 211 S HA 0.225 4.694 4.470 -0.001 0.000 0.273 211 S C 0.962 175.647 174.600 0.141 0.000 1.339 211 S CA -0.353 57.867 58.200 0.033 0.000 1.028 211 S CB 1.108 64.332 63.200 0.039 0.000 0.906 211 S HN 0.670 nan 8.310 nan 0.000 0.528 212 E N 1.644 121.977 120.200 0.221 0.000 2.097 212 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 212 E C 2.042 178.796 176.600 0.257 0.000 1.000 212 E CA 1.320 57.898 56.400 0.297 0.000 0.804 212 E CB -0.370 29.437 29.700 0.179 0.000 0.740 212 E HN 0.819 nan 8.360 nan 0.000 0.454 213 R N 0.503 121.117 120.500 0.189 0.000 2.091 213 R HA -0.126 4.213 4.340 -0.001 0.000 0.238 213 R C 2.262 178.753 176.300 0.318 0.000 1.136 213 R CA 1.521 57.760 56.100 0.231 0.000 0.959 213 R CB -0.195 30.199 30.300 0.157 0.000 0.856 213 R HN 0.162 nan 8.270 nan 0.000 0.437 214 A N -0.048 122.910 122.820 0.230 0.000 1.877 214 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 214 A C 1.938 179.517 177.584 -0.007 0.000 1.186 214 A CA 1.333 53.401 52.037 0.051 0.000 0.620 214 A CB -1.083 17.864 19.000 -0.087 0.000 0.822 214 A HN 0.595 nan 8.150 nan 0.000 0.443 215 W N -0.271 121.070 121.300 0.068 0.000 2.318 215 W HA -0.215 4.444 4.660 -0.002 0.000 0.313 215 W C 2.805 179.352 176.519 0.046 0.000 1.221 215 W CA 1.557 58.934 57.345 0.054 0.000 1.266 215 W CB -0.177 29.319 29.460 0.060 0.000 1.150 215 W HN 0.409 nan 8.180 nan 0.000 0.496 216 A N -0.078 122.925 122.820 0.305 0.000 1.930 216 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 216 A C 1.880 179.542 177.584 0.130 0.000 1.175 216 A CA 1.930 54.085 52.037 0.196 0.000 0.627 216 A CB -0.785 18.316 19.000 0.169 0.000 0.815 216 A HN 0.329 nan 8.150 nan 0.000 0.443 217 K N -0.744 119.707 120.400 0.085 0.000 2.025 217 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 217 K C 2.082 178.665 176.600 -0.027 0.000 1.049 217 K CA 1.667 57.940 56.287 -0.025 0.000 0.933 217 K CB -0.254 32.095 32.500 -0.253 0.000 0.714 217 K HN 0.496 nan 8.250 nan 0.000 0.438 218 M N 0.497 120.088 119.600 -0.014 0.000 2.132 218 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 218 M C 2.000 178.342 176.300 0.071 0.000 1.065 218 M CA 1.626 56.927 55.300 0.002 0.000 1.122 218 M CB -0.143 32.450 32.600 -0.011 0.000 1.365 218 M HN 0.043 nan 8.290 nan 0.000 0.411 219 K N 0.323 120.803 120.400 0.134 0.000 2.217 219 K HA -0.002 4.317 4.320 -0.001 0.000 0.202 219 K C 2.028 178.676 176.600 0.081 0.000 1.051 219 K CA 1.145 57.510 56.287 0.130 0.000 0.952 219 K CB -0.123 32.472 32.500 0.157 0.000 0.736 219 K HN 0.282 nan 8.250 nan 0.000 0.453 220 A N 1.711 124.572 122.820 0.068 0.000 2.014 220 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 220 A C 1.031 178.637 177.584 0.036 0.000 1.163 220 A CA 0.494 52.560 52.037 0.050 0.000 0.652 220 A CB -0.330 18.699 19.000 0.049 0.000 0.808 220 A HN 0.203 nan 8.150 nan 0.000 0.449 221 N N 0.697 119.413 118.700 0.027 0.000 2.416 221 N HA 0.182 4.921 4.740 -0.001 0.000 0.265 221 N C -2.008 173.517 175.510 0.025 0.000 1.195 221 N CA -2.034 51.026 53.050 0.016 0.000 0.943 221 N CB 0.983 39.465 38.487 -0.009 0.000 1.115 221 N HN -0.029 nan 8.380 nan 0.000 0.481 222 P HA -0.090 nan 4.420 nan 0.000 0.221 222 P C 0.946 178.267 177.300 0.034 0.000 1.145 222 P CA 1.082 64.201 63.100 0.032 0.000 0.795 222 P CB 0.298 32.017 31.700 0.031 0.000 0.775 223 L N -1.994 119.248 121.223 0.032 0.000 2.558 223 L HA 0.179 4.518 4.340 -0.001 0.000 0.225 223 L C 1.120 178.001 176.870 0.018 0.000 1.128 223 L CA -0.422 54.443 54.840 0.041 0.000 0.868 223 L CB -0.626 41.471 42.059 0.063 0.000 1.006 223 L HN -0.145 nan 8.230 nan 0.000 0.454 224 A N 1.254 124.074 122.820 -0.001 0.000 2.520 224 A HA 0.262 4.581 4.320 -0.001 0.000 0.245 224 A C -2.150 175.439 177.584 0.008 0.000 1.072 224 A CA -0.909 51.114 52.037 -0.024 0.000 0.761 224 A CB -0.569 18.428 19.000 -0.004 0.000 1.004 224 A HN -0.031 nan 8.150 nan 0.000 0.499 225 P HA 0.199 nan 4.420 nan 0.000 0.264 225 P C -0.321 177.024 177.300 0.075 0.000 1.193 225 P CA 0.559 63.681 63.100 0.037 0.000 0.763 225 P CB 0.406 32.121 31.700 0.024 0.000 0.810 226 R N 2.503 123.052 120.500 0.081 0.000 2.744 226 R HA 0.675 5.014 4.340 -0.001 0.000 0.279 226 R C -0.384 175.974 176.300 0.096 0.000 0.977 226 R CA -0.939 55.219 56.100 0.096 0.000 0.906 226 R CB 1.704 32.047 30.300 0.072 0.000 1.197 226 R HN 0.454 nan 8.270 nan 0.000 0.463 227 A N 1.057 123.943 122.820 0.110 0.000 2.560 227 A HA -0.174 4.145 4.320 -0.001 0.000 0.299 227 A C -0.173 177.480 177.584 0.116 0.000 1.484 227 A CA 1.446 53.549 52.037 0.109 0.000 0.749 227 A CB -1.348 17.694 19.000 0.071 0.000 1.072 227 A HN 0.546 nan 8.150 nan 0.000 0.426 228 S N -1.274 114.524 115.700 0.164 0.000 2.537 228 S HA 0.582 5.051 4.470 -0.001 0.000 0.270 228 S C 0.513 175.230 174.600 0.195 0.000 1.142 228 S CA 0.302 58.580 58.200 0.130 0.000 0.870 228 S CB 1.235 64.494 63.200 0.099 0.000 1.112 228 S HN 1.272 nan 8.310 nan 0.000 0.466 229 M N 3.626 123.284 119.600 0.097 0.000 2.260 229 M HA 0.096 4.575 4.480 -0.001 0.000 0.261 229 M C 0.977 177.361 176.300 0.141 0.000 1.066 229 M CA 1.893 57.254 55.300 0.102 0.000 1.082 229 M CB -0.471 32.107 32.600 -0.036 0.000 1.388 229 M HN 0.749 nan 8.290 nan 0.000 0.419 230 L N -1.004 120.271 121.223 0.087 0.000 2.627 230 L HA 0.117 4.456 4.340 -0.001 0.000 0.233 230 L C 0.845 177.753 176.870 0.063 0.000 1.144 230 L CA -0.353 54.506 54.840 0.032 0.000 0.892 230 L CB -0.665 41.383 42.059 -0.018 0.000 1.039 230 L HN 0.105 nan 8.230 nan 0.000 0.442 231 S N 0.030 115.833 115.700 0.173 0.000 2.448 231 S HA 0.302 4.772 4.470 -0.001 0.000 0.279 231 S C 1.159 175.928 174.600 0.281 0.000 1.195 231 S CA -0.468 57.862 58.200 0.216 0.000 1.051 231 S CB 0.683 64.050 63.200 0.279 0.000 0.948 231 S HN 0.181 nan 8.310 nan 0.000 0.493 232 I N 5.420 126.103 120.570 0.189 0.000 2.400 232 I HA -0.068 4.102 4.170 -0.001 0.000 0.248 232 I C 2.330 178.703 176.117 0.425 0.000 1.109 232 I CA 0.792 62.228 61.300 0.228 0.000 1.425 232 I CB -0.354 37.661 38.000 0.024 0.000 1.094 232 I HN 0.709 nan 8.210 nan 0.000 0.425 233 V N -1.187 118.944 119.914 0.362 0.000 2.392 233 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 233 V C 1.847 178.128 176.094 0.312 0.000 1.059 233 V CA 2.040 64.595 62.300 0.425 0.000 1.051 233 V CB -0.874 31.118 31.823 0.281 0.000 0.658 233 V HN 0.291 nan 8.190 nan 0.000 0.455 234 D N -0.390 120.174 120.400 0.273 0.000 2.221 234 D HA -0.158 4.481 4.640 -0.001 0.000 0.204 234 D C 1.451 177.749 176.300 -0.002 0.000 0.982 234 D CA 1.697 55.768 54.000 0.118 0.000 0.857 234 D CB -0.333 40.539 40.800 0.120 0.000 0.934 234 D HN 0.778 nan 8.370 nan 0.000 0.475 235 W N 1.015 122.417 121.300 0.170 0.000 3.316 235 W HA 0.207 4.866 4.660 -0.002 0.000 0.327 235 W C 1.937 178.585 176.519 0.215 0.000 1.232 235 W CA -0.490 56.960 57.345 0.175 0.000 1.805 235 W CB -0.026 29.564 29.460 0.216 0.000 1.090 235 W HN -0.005 nan 8.180 nan 0.000 0.654 236 E N 0.999 121.374 120.200 0.291 0.000 2.097 236 E HA -0.263 4.086 4.350 -0.001 0.000 0.196 236 E C 0.814 177.475 176.600 0.101 0.000 1.000 236 E CA 1.727 58.138 56.400 0.018 0.000 0.804 236 E CB -0.169 29.257 29.700 -0.457 0.000 0.740 236 E HN 0.400 nan 8.360 nan 0.000 0.454 237 N N -1.065 117.629 118.700 -0.011 0.000 2.205 237 N HA 0.181 4.921 4.740 -0.001 0.000 0.201 237 N C 0.903 176.175 175.510 -0.397 0.000 1.128 237 N CA 0.332 53.275 53.050 -0.179 0.000 0.867 237 N CB 0.820 39.156 38.487 -0.253 0.000 0.996 237 N HN 0.101 nan 8.380 nan 0.000 0.503 238 A N 1.351 124.093 122.820 -0.131 0.000 2.121 238 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 238 A C 1.722 179.259 177.584 -0.077 0.000 1.154 238 A CA 0.465 52.363 52.037 -0.233 0.000 0.679 238 A CB -0.793 18.174 19.000 -0.056 0.000 0.795 238 A HN 0.676 nan 8.150 nan 0.000 0.458 239 W N -0.277 121.140 121.300 0.194 0.000 2.392 239 W HA 0.032 4.691 4.660 -0.002 0.000 0.279 239 W C 0.636 177.230 176.519 0.125 0.000 1.225 239 W CA 0.713 58.228 57.345 0.283 0.000 1.233 239 W CB -1.131 28.437 29.460 0.181 0.000 1.122 239 W HN 0.349 nan 8.180 nan 0.000 0.561 240 S N 2.265 117.384 115.700 -0.967 0.000 2.523 240 S HA 0.181 4.650 4.470 -0.001 0.000 0.275 240 S C 1.537 175.840 174.600 -0.496 0.000 1.281 240 S CA -0.417 57.172 58.200 -1.019 0.000 1.050 240 S CB 1.104 63.428 63.200 -1.460 0.000 0.937 240 S HN 0.342 nan 8.310 nan 0.000 0.492 241 R N 2.882 123.220 120.500 -0.270 0.000 2.249 241 R HA -0.049 4.290 4.340 -0.001 0.000 0.230 241 R C -0.173 175.998 176.300 -0.215 0.000 1.121 241 R CA 1.595 57.586 56.100 -0.181 0.000 0.997 241 R CB -0.322 29.936 30.300 -0.072 0.000 0.867 241 R HN 0.508 nan 8.270 nan 0.000 0.465 242 D N 0.257 120.498 120.400 -0.266 0.000 2.342 242 D HA 0.128 4.767 4.640 -0.001 0.000 0.221 242 D C -0.265 175.872 176.300 -0.271 0.000 1.101 242 D CA 0.356 54.224 54.000 -0.221 0.000 0.837 242 D CB 0.460 41.150 40.800 -0.184 0.000 0.938 242 D HN 0.111 nan 8.370 nan 0.000 0.508 243 K N 1.311 121.478 120.400 -0.389 0.000 2.328 243 K HA 0.443 4.762 4.320 -0.001 0.000 0.246 243 K C -2.514 173.785 176.600 -0.502 0.000 0.955 243 K CA -1.747 54.289 56.287 -0.418 0.000 0.817 243 K CB 2.431 34.627 32.500 -0.507 0.000 1.208 243 K HN -0.125 nan 8.250 nan 0.000 0.432 244 P HA 0.311 nan 4.420 nan 0.000 0.276 244 P C -0.743 176.161 177.300 -0.660 0.000 1.261 244 P CA -0.384 62.537 63.100 -0.298 0.000 0.800 244 P CB 0.385 32.030 31.700 -0.091 0.000 1.066 245 F N 0.080 119.825 119.950 -0.342 0.000 2.415 245 F HA 0.312 4.838 4.527 -0.001 0.000 0.348 245 F C -1.056 174.388 175.800 -0.593 0.000 1.119 245 F CA -1.856 55.767 58.000 -0.628 0.000 1.069 245 F CB 0.280 38.939 39.000 -0.569 0.000 1.124 245 F HN 0.245 nan 8.300 nan 0.000 0.472 246 P HA -0.172 nan 4.420 nan 0.000 0.216 246 P C -0.483 176.778 177.300 -0.065 0.000 1.154 246 P CA 1.686 64.471 63.100 -0.526 0.000 0.865 246 P CB 0.042 31.180 31.700 -0.937 0.000 0.789 247 F N -5.747 114.201 119.950 -0.003 0.000 2.692 247 F HA 0.560 5.086 4.527 -0.001 0.000 0.320 247 F C -0.493 175.372 175.800 0.108 0.000 1.123 247 F CA -1.428 56.645 58.000 0.122 0.000 0.961 247 F CB 0.070 39.183 39.000 0.188 0.000 1.383 247 F HN -0.564 nan 8.300 nan 0.000 0.483 248 T N 3.715 118.453 114.554 0.308 0.000 2.829 248 T HA 0.215 4.564 4.350 -0.001 0.000 0.293 248 T C -2.259 172.366 174.700 -0.125 0.000 0.970 248 T CA -0.510 61.605 62.100 0.025 0.000 1.168 248 T CB -0.122 68.782 68.868 0.061 0.000 0.911 248 T HN 0.385 nan 8.240 nan 0.000 0.535 249 P HA 0.172 nan 4.420 nan 0.000 0.274 249 P C -0.510 176.660 177.300 -0.217 0.000 1.246 249 P CA -0.595 62.061 63.100 -0.740 0.000 0.795 249 P CB 0.591 31.766 31.700 -0.876 0.000 1.006 250 S N 0.975 116.769 115.700 0.157 0.000 3.517 250 S HA 0.066 4.535 4.470 -0.001 0.000 0.284 250 S C 1.733 176.435 174.600 0.169 0.000 1.260 250 S CA -0.530 57.792 58.200 0.202 0.000 0.975 250 S CB -0.961 62.406 63.200 0.278 0.000 1.540 250 S HN 0.198 nan 8.310 nan 0.000 0.506 251 V N 2.882 122.807 119.914 0.018 0.000 2.282 251 V HA -0.219 3.900 4.120 -0.001 0.000 0.249 251 V C 2.345 178.519 176.094 0.133 0.000 1.057 251 V CA 2.207 64.504 62.300 -0.004 0.000 1.032 251 V CB -0.771 30.854 31.823 -0.330 0.000 0.645 251 V HN 0.705 nan 8.190 nan 0.000 0.447 252 S N -0.731 115.017 115.700 0.081 0.000 2.382 252 S HA -0.166 4.303 4.470 -0.001 0.000 0.228 252 S C 1.925 176.590 174.600 0.108 0.000 1.027 252 S CA 1.203 59.458 58.200 0.091 0.000 0.991 252 S CB -0.300 62.937 63.200 0.062 0.000 0.823 252 S HN 0.636 nan 8.310 nan 0.000 0.469 253 E N 1.239 121.506 120.200 0.112 0.000 2.110 253 E HA -0.061 4.288 4.350 -0.001 0.000 0.193 253 E C 2.038 178.703 176.600 0.108 0.000 0.988 253 E CA 0.647 57.105 56.400 0.097 0.000 0.804 253 E CB -0.358 29.394 29.700 0.087 0.000 0.745 253 E HN 0.400 nan 8.360 nan 0.000 0.458 254 I N 1.723 122.396 120.570 0.173 0.000 2.226 254 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 254 I C 1.806 178.006 176.117 0.138 0.000 1.100 254 I CA 1.081 62.485 61.300 0.172 0.000 1.374 254 I CB -1.193 37.015 38.000 0.346 0.000 1.057 254 I HN 0.142 nan 8.210 nan 0.000 0.413 255 N N 0.560 119.366 118.700 0.176 0.000 2.104 255 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 255 N C 1.998 177.565 175.510 0.095 0.000 1.024 255 N CA 1.369 54.501 53.050 0.136 0.000 0.853 255 N CB -0.357 38.215 38.487 0.140 0.000 1.008 255 N HN 0.417 nan 8.380 nan 0.000 0.424 256 G N 0.951 109.805 108.800 0.089 0.000 2.402 256 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 256 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 256 G C 1.431 176.374 174.900 0.072 0.000 1.162 256 G CA 0.312 45.459 45.100 0.078 0.000 0.777 256 G HN 0.149 nan 8.290 nan 0.000 0.539 257 L N 1.066 122.323 121.223 0.058 0.000 2.093 257 L HA 0.017 4.356 4.340 -0.001 0.000 0.208 257 L C 2.205 179.098 176.870 0.038 0.000 1.085 257 L CA 2.355 57.219 54.840 0.041 0.000 0.755 257 L CB -0.605 41.458 42.059 0.007 0.000 0.904 257 L HN 0.257 nan 8.230 nan 0.000 0.435 258 D N -1.019 119.401 120.400 0.034 0.000 2.116 258 D HA -0.203 4.436 4.640 -0.001 0.000 0.193 258 D C 2.071 178.395 176.300 0.041 0.000 0.998 258 D CA 1.871 55.888 54.000 0.028 0.000 0.836 258 D CB -0.057 40.761 40.800 0.030 0.000 0.951 258 D HN 0.211 nan 8.370 nan 0.000 0.449 259 V N 0.608 120.552 119.914 0.051 0.000 2.358 259 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 259 V C 2.587 178.713 176.094 0.052 0.000 1.047 259 V CA 1.725 64.055 62.300 0.048 0.000 1.035 259 V CB -0.954 30.902 31.823 0.056 0.000 0.658 259 V HN 0.351 nan 8.190 nan 0.000 0.452 260 A N -0.102 122.765 122.820 0.079 0.000 1.902 260 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 260 A C 2.213 179.862 177.584 0.108 0.000 1.181 260 A CA 1.757 53.859 52.037 0.108 0.000 0.623 260 A CB -0.537 18.548 19.000 0.143 0.000 0.818 260 A HN 0.508 nan 8.150 nan 0.000 0.443 261 L N -0.616 120.666 121.223 0.099 0.000 2.046 261 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 261 L C 2.154 179.101 176.870 0.129 0.000 1.077 261 L CA 1.411 56.332 54.840 0.134 0.000 0.747 261 L CB -0.741 41.378 42.059 0.099 0.000 0.896 261 L HN 0.283 nan 8.230 nan 0.000 0.432 262 D N 0.312 120.753 120.400 0.069 0.000 2.104 262 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 262 D C 2.403 178.710 176.300 0.013 0.000 0.994 262 D CA 1.242 55.263 54.000 0.034 0.000 0.830 262 D CB -0.233 40.577 40.800 0.016 0.000 0.959 262 D HN 0.232 nan 8.370 nan 0.000 0.452 263 L N -0.445 120.774 121.223 -0.006 0.000 2.012 263 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 263 L C 2.488 179.340 176.870 -0.030 0.000 1.073 263 L CA 1.239 56.030 54.840 -0.082 0.000 0.748 263 L CB -0.609 41.308 42.059 -0.236 0.000 0.891 263 L HN 0.113 nan 8.230 nan 0.000 0.431 264 Y N 0.686 120.940 120.300 -0.076 0.000 2.114 264 Y HA -0.267 4.282 4.550 -0.001 0.000 0.284 264 Y C 2.476 178.336 175.900 -0.066 0.000 1.143 264 Y CA 1.611 59.682 58.100 -0.047 0.000 1.135 264 Y CB -0.052 38.421 38.460 0.022 0.000 0.980 264 Y HN -0.018 nan 8.280 nan 0.000 0.499 265 L N 0.201 121.406 121.223 -0.029 0.000 2.093 265 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 265 L C 2.085 178.868 176.870 -0.145 0.000 1.085 265 L CA 1.191 55.956 54.840 -0.124 0.000 0.755 265 L CB -0.658 41.401 42.059 0.001 0.000 0.904 265 L HN 0.299 nan 8.230 nan 0.000 0.435 266 N N -0.020 118.621 118.700 -0.097 0.000 2.142 266 N HA -0.217 4.522 4.740 -0.001 0.000 0.186 266 N C 1.782 177.216 175.510 -0.128 0.000 1.023 266 N CA 1.237 54.229 53.050 -0.096 0.000 0.852 266 N CB -0.125 38.321 38.487 -0.069 0.000 0.998 266 N HN 0.407 nan 8.380 nan 0.000 0.424 267 E N 0.150 120.258 120.200 -0.153 0.000 2.106 267 E HA 0.015 4.364 4.350 -0.001 0.000 0.192 267 E C -0.092 176.376 176.600 -0.221 0.000 0.984 267 E CA 0.671 56.975 56.400 -0.161 0.000 0.806 267 E CB 0.089 29.706 29.700 -0.138 0.000 0.750 267 E HN 0.288 nan 8.360 nan 0.000 0.458 268 G N 0.572 109.175 108.800 -0.328 0.000 3.434 268 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.686 268 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.686 268 G C -2.175 172.339 174.900 -0.643 0.000 1.099 268 G CA -0.330 44.525 45.100 -0.409 0.000 0.931 268 G HN 0.016 nan 8.290 nan 0.000 0.520 269 P HA -0.108 nan 4.420 nan 0.000 0.216 269 P C 1.699 177.982 177.300 -1.696 0.000 1.153 269 P CA 1.802 64.067 63.100 -1.391 0.000 0.858 269 P CB 0.194 31.220 31.700 -1.123 0.000 0.789 270 E N -0.583 118.873 120.200 -1.241 0.000 2.110 270 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 270 E C 2.089 178.464 176.600 -0.375 0.000 0.988 270 E CA 1.234 57.156 56.400 -0.797 0.000 0.804 270 E CB -0.570 28.920 29.700 -0.351 0.000 0.745 270 E HN 0.180 nan 8.360 nan 0.000 0.458 271 A N 1.143 123.766 122.820 -0.327 0.000 1.902 271 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 271 A C 2.543 180.078 177.584 -0.082 0.000 1.181 271 A CA 1.185 53.127 52.037 -0.158 0.000 0.623 271 A CB -0.677 18.233 19.000 -0.150 0.000 0.818 271 A HN 0.107 nan 8.150 nan 0.000 0.443 272 V N -1.265 118.554 119.914 -0.159 0.000 2.295 272 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 272 V C 2.466 178.757 176.094 0.329 0.000 1.049 272 V CA 1.807 64.158 62.300 0.085 0.000 1.024 272 V CB -1.072 30.796 31.823 0.074 0.000 0.648 272 V HN 0.788 nan 8.190 nan 0.000 0.447 273 W N 0.272 121.637 121.300 0.107 0.000 2.363 273 W HA -0.089 4.570 4.660 -0.002 0.000 0.296 273 W C 2.744 179.326 176.519 0.105 0.000 1.212 273 W CA 1.201 58.587 57.345 0.068 0.000 1.260 273 W CB -1.646 27.814 29.460 0.001 0.000 1.131 273 W HN 0.320 nan 8.180 nan 0.000 0.530 274 A N 1.574 124.560 122.820 0.277 0.000 1.902 274 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 274 A C 2.167 179.837 177.584 0.145 0.000 1.181 274 A CA 2.454 54.593 52.037 0.170 0.000 0.623 274 A CB -0.889 18.165 19.000 0.091 0.000 0.818 274 A HN 0.442 nan 8.150 nan 0.000 0.443 275 R N -1.682 118.909 120.500 0.151 0.000 2.153 275 R HA -0.049 4.290 4.340 -0.001 0.000 0.218 275 R C 1.822 178.170 176.300 0.081 0.000 1.072 275 R CA 1.466 57.620 56.100 0.090 0.000 0.990 275 R CB -0.758 29.575 30.300 0.056 0.000 0.889 275 R HN 0.539 nan 8.270 nan 0.000 0.452 276 H N 1.602 120.741 119.070 0.116 0.000 2.267 276 H HA 0.013 4.568 4.556 -0.001 0.000 0.297 276 H C 2.353 177.710 175.328 0.049 0.000 1.080 276 H CA 2.463 58.576 56.048 0.109 0.000 1.278 276 H CB -0.268 29.578 29.762 0.140 0.000 1.365 276 H HN 0.417 nan 8.280 nan 0.000 0.489 277 A N 0.481 123.413 122.820 0.187 0.000 1.908 277 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 277 A C 2.314 179.911 177.584 0.022 0.000 1.181 277 A CA 1.692 53.779 52.037 0.083 0.000 0.627 277 A CB -0.818 18.232 19.000 0.083 0.000 0.818 277 A HN 0.340 nan 8.150 nan 0.000 0.445 278 L N -0.283 120.954 121.223 0.024 0.000 2.046 278 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 278 L C 2.492 179.322 176.870 -0.067 0.000 1.077 278 L CA 2.743 57.575 54.840 -0.013 0.000 0.747 278 L CB -0.997 41.062 42.059 -0.000 0.000 0.896 278 L HN 0.385 nan 8.230 nan 0.000 0.432 279 T N -0.198 114.297 114.554 -0.097 0.000 2.708 279 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 279 T C 1.907 176.349 174.700 -0.429 0.000 1.037 279 T CA 1.399 63.373 62.100 -0.210 0.000 1.146 279 T CB -0.566 68.193 68.868 -0.182 0.000 0.865 279 T HN 0.511 nan 8.240 nan 0.000 0.435 280 A N 1.593 124.157 122.820 -0.427 0.000 1.902 280 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 280 A C 2.233 179.727 177.584 -0.150 0.000 1.181 280 A CA 1.985 53.806 52.037 -0.360 0.000 0.623 280 A CB -0.566 18.412 19.000 -0.038 0.000 0.818 280 A HN 0.487 nan 8.150 nan 0.000 0.443 281 K N -0.317 120.028 120.400 -0.092 0.000 2.057 281 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 281 K C 2.149 178.719 176.600 -0.051 0.000 1.049 281 K CA 1.273 57.531 56.287 -0.048 0.000 0.931 281 K CB -0.343 32.139 32.500 -0.029 0.000 0.714 281 K HN 0.359 nan 8.250 nan 0.000 0.440 282 A N 1.072 123.849 122.820 -0.072 0.000 1.902 282 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 282 A C 2.086 179.641 177.584 -0.048 0.000 1.181 282 A CA 1.772 53.776 52.037 -0.056 0.000 0.623 282 A CB -0.531 18.432 19.000 -0.060 0.000 0.818 282 A HN 0.468 nan 8.150 nan 0.000 0.443 283 M N -0.097 119.456 119.600 -0.078 0.000 2.065 283 M HA -0.145 4.334 4.480 -0.001 0.000 0.259 283 M C 2.120 178.424 176.300 0.007 0.000 1.069 283 M CA 1.787 57.074 55.300 -0.022 0.000 1.110 283 M CB -0.410 32.189 32.600 -0.002 0.000 1.328 283 M HN 0.383 nan 8.290 nan 0.000 0.405 284 R N -0.495 120.008 120.500 0.005 0.000 2.081 284 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 284 R C 2.219 178.523 176.300 0.006 0.000 1.131 284 R CA 1.466 57.576 56.100 0.016 0.000 0.960 284 R CB -0.846 29.464 30.300 0.016 0.000 0.856 284 R HN 0.542 nan 8.270 nan 0.000 0.436 285 A N 0.748 123.565 122.820 -0.004 0.000 1.908 285 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 285 A C 2.388 179.971 177.584 -0.002 0.000 1.181 285 A CA 1.862 53.897 52.037 -0.005 0.000 0.627 285 A CB -1.100 17.894 19.000 -0.010 0.000 0.818 285 A HN 0.480 nan 8.150 nan 0.000 0.445 286 G N -0.780 108.018 108.800 -0.003 0.000 2.402 286 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.216 286 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.216 286 G C 1.522 176.423 174.900 0.002 0.000 1.162 286 G CA 1.114 46.214 45.100 -0.000 0.000 0.777 286 G HN 0.300 nan 8.290 nan 0.000 0.539 287 V N 0.994 120.910 119.914 0.005 0.000 2.287 287 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 287 V C 3.195 179.294 176.094 0.008 0.000 1.053 287 V CA 2.467 64.770 62.300 0.005 0.000 1.027 287 V CB -0.839 30.990 31.823 0.010 0.000 0.646 287 V HN 0.395 nan 8.190 nan 0.000 0.447 288 T N 0.185 114.745 114.554 0.009 0.000 2.777 288 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 288 T C 2.000 176.703 174.700 0.005 0.000 1.040 288 T CA 1.528 63.633 62.100 0.008 0.000 1.141 288 T CB -0.422 68.449 68.868 0.006 0.000 0.868 288 T HN 0.562 nan 8.240 nan 0.000 0.444 289 A N 2.170 124.992 122.820 0.003 0.000 1.969 289 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 289 A C 2.302 179.888 177.584 0.003 0.000 1.169 289 A CA 1.684 53.723 52.037 0.002 0.000 0.635 289 A CB -0.742 18.258 19.000 -0.000 0.000 0.810 289 A HN 0.715 nan 8.150 nan 0.000 0.445 290 M N -3.152 116.450 119.600 0.004 0.000 2.558 290 M HA 0.359 4.838 4.480 -0.001 0.000 0.255 290 M C 1.154 177.459 176.300 0.008 0.000 1.113 290 M CA 1.402 56.706 55.300 0.005 0.000 1.097 290 M CB 0.212 32.815 32.600 0.005 0.000 1.426 290 M HN 0.630 nan 8.290 nan 0.000 0.488 291 G N 1.340 110.145 108.800 0.009 0.000 2.164 291 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.154 291 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.154 291 G C -0.277 174.632 174.900 0.014 0.000 1.014 291 G CA -0.313 44.794 45.100 0.011 0.000 0.683 291 G HN 0.409 nan 8.290 nan 0.000 0.500 292 L N 0.609 121.841 121.223 0.015 0.000 2.376 292 L HA 0.798 5.137 4.340 -0.001 0.000 0.267 292 L C 0.426 177.312 176.870 0.026 0.000 1.035 292 L CA -0.964 53.888 54.840 0.021 0.000 0.800 292 L CB 1.827 43.895 42.059 0.015 0.000 1.290 292 L HN 0.098 nan 8.230 nan 0.000 0.462 293 S N -0.065 115.660 115.700 0.042 0.000 2.473 293 S HA 0.394 4.864 4.470 -0.001 0.000 0.307 293 S C -0.473 174.174 174.600 0.078 0.000 1.094 293 S CA -0.601 57.629 58.200 0.050 0.000 1.070 293 S CB 1.846 65.078 63.200 0.053 0.000 1.019 293 S HN 0.220 nan 8.310 nan 0.000 0.480 294 V N 5.036 124.990 119.914 0.067 0.000 2.585 294 V HA -0.018 4.101 4.120 -0.001 0.000 0.296 294 V C 1.303 177.483 176.094 0.144 0.000 1.035 294 V CA 0.105 62.465 62.300 0.099 0.000 1.084 294 V CB 0.379 32.241 31.823 0.064 0.000 0.953 294 V HN 1.064 nan 8.190 nan 0.000 0.483 295 W N 4.590 125.893 121.300 0.004 0.000 2.358 295 W HA -0.087 4.572 4.660 -0.001 0.000 0.303 295 W C 1.292 177.822 176.519 0.020 0.000 1.208 295 W CA 0.791 58.144 57.345 0.013 0.000 1.274 295 W CB 0.083 29.554 29.460 0.018 0.000 1.138 295 W HN 0.670 nan 8.180 nan 0.000 0.515 296 A N 1.062 123.890 122.820 0.013 0.000 2.587 296 A HA 0.244 4.563 4.320 -0.001 0.000 0.235 296 A C 1.355 178.836 177.584 -0.172 0.000 1.044 296 A CA 0.773 52.756 52.037 -0.090 0.000 0.754 296 A CB 0.265 19.275 19.000 0.017 0.000 0.968 296 A HN 0.518 nan 8.150 nan 0.000 0.509 297 A N 2.378 125.075 122.820 -0.205 0.000 1.978 297 A HA 0.203 4.522 4.320 -0.001 0.000 0.220 297 A C 1.373 178.898 177.584 -0.099 0.000 1.170 297 A CA 1.878 53.812 52.037 -0.172 0.000 0.636 297 A CB -0.554 18.358 19.000 -0.146 0.000 0.810 297 A HN 2.080 nan 8.150 nan 0.000 0.448 298 S N -2.586 113.074 115.700 -0.067 0.000 2.564 298 S HA 0.438 4.907 4.470 -0.001 0.000 0.274 298 S C -0.030 174.554 174.600 -0.027 0.000 1.124 298 S CA 0.093 58.268 58.200 -0.042 0.000 0.869 298 S CB 1.540 64.721 63.200 -0.033 0.000 1.105 298 S HN 0.155 nan 8.310 nan 0.000 0.472 299 D N 1.841 122.230 120.400 -0.019 0.000 2.182 299 D HA -0.150 4.489 4.640 -0.001 0.000 0.201 299 D C 2.082 178.375 176.300 -0.012 0.000 0.986 299 D CA 2.134 56.128 54.000 -0.010 0.000 0.847 299 D CB -0.074 40.721 40.800 -0.008 0.000 0.942 299 D HN 0.643 nan 8.370 nan 0.000 0.467 300 S N -0.058 115.634 115.700 -0.013 0.000 2.442 300 S HA -0.190 4.279 4.470 -0.001 0.000 0.236 300 S C 2.000 176.591 174.600 -0.016 0.000 1.007 300 S CA 1.090 59.283 58.200 -0.012 0.000 0.965 300 S CB -0.840 62.355 63.200 -0.010 0.000 0.773 300 S HN 0.620 nan 8.310 nan 0.000 0.504 301 I N -1.414 119.146 120.570 -0.016 0.000 4.018 301 I HA 0.581 4.750 4.170 -0.001 0.000 0.337 301 I C 0.647 176.752 176.117 -0.021 0.000 1.327 301 I CA -0.699 60.591 61.300 -0.016 0.000 1.100 301 I CB -0.099 37.897 38.000 -0.007 0.000 1.025 301 I HN 0.222 nan 8.210 nan 0.000 0.396 302 A N 1.493 124.303 122.820 -0.017 0.000 2.440 302 A HA 0.397 4.717 4.320 -0.001 0.000 0.251 302 A C 0.498 178.044 177.584 -0.063 0.000 1.089 302 A CA 0.037 52.068 52.037 -0.010 0.000 0.779 302 A CB 0.325 19.332 19.000 0.013 0.000 1.022 302 A HN 0.443 nan 8.150 nan 0.000 0.492 303 S N 2.784 118.416 115.700 -0.112 0.000 2.549 303 S HA 0.338 4.807 4.470 -0.001 0.000 0.279 303 S C -1.225 173.290 174.600 -0.141 0.000 1.321 303 S CA -0.988 57.041 58.200 -0.286 0.000 1.054 303 S CB 0.525 63.296 63.200 -0.715 0.000 0.899 303 S HN 0.577 nan 8.310 nan 0.000 0.497 304 P HA 0.085 nan 4.420 nan 0.000 0.245 304 P C 0.701 178.061 177.300 0.100 0.000 1.212 304 P CA 0.501 63.597 63.100 -0.006 0.000 0.774 304 P CB -0.197 31.495 31.700 -0.014 0.000 0.999 305 T N -5.487 109.079 114.554 0.019 0.000 3.040 305 T HA 0.222 4.571 4.350 -0.001 0.000 0.266 305 T C 0.279 175.061 174.700 0.136 0.000 1.005 305 T CA -0.010 62.185 62.100 0.159 0.000 0.906 305 T CB -0.102 68.824 68.868 0.098 0.000 1.082 305 T HN -0.133 nan 8.240 nan 0.000 0.531 306 T N 1.681 116.289 114.554 0.090 0.000 3.193 306 T HA 0.449 4.798 4.350 -0.001 0.000 0.332 306 T C -1.259 173.474 174.700 0.056 0.000 1.208 306 T CA -0.543 61.563 62.100 0.010 0.000 1.080 306 T CB 2.034 71.016 68.868 0.190 0.000 1.180 306 T HN 0.084 nan 8.240 nan 0.000 0.469 307 T N 2.721 117.275 114.554 -0.000 0.000 2.758 307 T HA 0.686 5.035 4.350 -0.001 0.000 0.285 307 T C -0.015 174.700 174.700 0.026 0.000 0.981 307 T CA -0.547 61.614 62.100 0.103 0.000 0.965 307 T CB 1.127 70.127 68.868 0.221 0.000 0.927 307 T HN 0.776 nan 8.240 nan 0.000 0.448 308 A N 3.378 126.243 122.820 0.075 0.000 2.276 308 A HA 0.698 5.017 4.320 -0.001 0.000 0.316 308 A C -0.295 177.347 177.584 0.096 0.000 1.229 308 A CA -0.602 51.465 52.037 0.050 0.000 0.851 308 A CB 0.575 19.622 19.000 0.079 0.000 1.165 308 A HN 0.682 nan 8.150 nan 0.000 0.513 309 V N 3.646 123.569 119.914 0.015 0.000 2.384 309 V HA 0.349 4.469 4.120 -0.001 0.000 0.287 309 V C 0.621 176.748 176.094 0.054 0.000 1.020 309 V CA -0.683 61.638 62.300 0.035 0.000 0.850 309 V CB 1.305 33.097 31.823 -0.051 0.000 0.987 309 V HN 1.008 nan 8.190 nan 0.000 0.436 310 R N 2.951 123.557 120.500 0.176 0.000 2.489 310 R HA 0.168 4.507 4.340 -0.001 0.000 0.287 310 R C 0.001 176.357 176.300 0.093 0.000 1.053 310 R CA -0.083 56.155 56.100 0.230 0.000 1.036 310 R CB 0.453 30.983 30.300 0.383 0.000 0.966 310 R HN 0.772 nan 8.270 nan 0.000 0.432 311 T N 8.069 122.648 114.554 0.041 0.000 2.834 311 T HA 0.142 4.491 4.350 -0.001 0.000 0.298 311 T C -2.222 172.506 174.700 0.048 0.000 0.966 311 T CA -0.880 61.232 62.100 0.020 0.000 1.141 311 T CB 0.890 69.750 68.868 -0.012 0.000 0.905 311 T HN 0.517 nan 8.240 nan 0.000 0.535 312 P HA 0.104 nan 4.420 nan 0.000 0.266 312 P C -0.335 176.986 177.300 0.036 0.000 1.195 312 P CA -0.354 62.770 63.100 0.040 0.000 0.768 312 P CB 0.358 32.077 31.700 0.031 0.000 0.838 313 D N 1.844 122.267 120.400 0.038 0.000 2.493 313 D HA 0.256 4.895 4.640 -0.001 0.000 0.240 313 D C 1.643 177.956 176.300 0.023 0.000 1.142 313 D CA 1.682 55.701 54.000 0.032 0.000 0.872 313 D CB 0.087 40.905 40.800 0.030 0.000 1.173 313 D HN 0.653 nan 8.370 nan 0.000 0.467 314 G N 0.980 109.790 108.800 0.018 0.000 2.279 314 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.223 314 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.223 314 G C 0.341 175.249 174.900 0.014 0.000 1.015 314 G CA -0.009 45.100 45.100 0.014 0.000 0.621 314 G HN 0.542 nan 8.290 nan 0.000 0.506 315 V N 2.355 122.279 119.914 0.016 0.000 2.614 315 V HA 0.446 4.565 4.120 -0.001 0.000 0.291 315 V C 0.274 176.374 176.094 0.010 0.000 1.049 315 V CA -0.052 62.257 62.300 0.016 0.000 1.038 315 V CB 1.728 33.563 31.823 0.020 0.000 0.980 315 V HN 0.397 nan 8.190 nan 0.000 0.481 316 D N 3.778 124.184 120.400 0.010 0.000 2.365 316 D HA 0.048 4.687 4.640 -0.001 0.000 0.237 316 D C 0.951 177.255 176.300 0.006 0.000 1.190 316 D CA -0.083 53.920 54.000 0.005 0.000 0.867 316 D CB 1.198 42.002 40.800 0.006 0.000 1.050 316 D HN 0.643 nan 8.370 nan 0.000 0.491 317 E N 4.088 124.285 120.200 -0.004 0.000 2.106 317 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 317 E C 1.405 178.008 176.600 0.005 0.000 0.984 317 E CA 0.811 57.208 56.400 -0.005 0.000 0.806 317 E CB 0.214 29.896 29.700 -0.031 0.000 0.750 317 E HN 0.558 nan 8.360 nan 0.000 0.458 318 K N 0.221 120.620 120.400 -0.002 0.000 2.026 318 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 318 K C 2.077 178.685 176.600 0.013 0.000 1.048 318 K CA 1.438 57.727 56.287 0.003 0.000 0.929 318 K CB -0.224 32.273 32.500 -0.005 0.000 0.713 318 K HN 0.084 nan 8.250 nan 0.000 0.439 319 A N 1.175 124.003 122.820 0.012 0.000 1.972 319 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 319 A C 2.057 179.659 177.584 0.030 0.000 1.169 319 A CA 1.413 53.460 52.037 0.016 0.000 0.635 319 A CB -0.629 18.379 19.000 0.012 0.000 0.810 319 A HN 0.428 nan 8.150 nan 0.000 0.446 320 L N -0.187 121.061 121.223 0.042 0.000 1.989 320 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 320 L C 2.485 179.418 176.870 0.106 0.000 1.071 320 L CA 2.232 57.115 54.840 0.072 0.000 0.749 320 L CB -0.498 41.601 42.059 0.067 0.000 0.890 320 L HN 0.345 nan 8.230 nan 0.000 0.431 321 R N -1.012 119.550 120.500 0.103 0.000 2.081 321 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 321 R C 2.330 178.662 176.300 0.054 0.000 1.131 321 R CA 1.902 58.078 56.100 0.128 0.000 0.960 321 R CB -0.366 29.995 30.300 0.102 0.000 0.856 321 R HN 0.589 nan 8.270 nan 0.000 0.436 322 Q N -0.292 119.525 119.800 0.028 0.000 2.084 322 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 322 Q C 2.166 178.159 176.000 -0.012 0.000 0.978 322 Q CA 1.620 57.423 55.803 0.001 0.000 0.844 322 Q CB -0.112 28.626 28.738 0.001 0.000 0.898 322 Q HN 0.369 nan 8.270 nan 0.000 0.426 323 A N 0.973 123.795 122.820 0.002 0.000 1.898 323 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 323 A C 2.292 179.841 177.584 -0.058 0.000 1.181 323 A CA 1.469 53.490 52.037 -0.027 0.000 0.620 323 A CB -0.741 18.263 19.000 0.007 0.000 0.819 323 A HN 0.397 nan 8.150 nan 0.000 0.442 324 A N -0.376 122.470 122.820 0.044 0.000 1.933 324 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 324 A C 2.267 179.812 177.584 -0.065 0.000 1.175 324 A CA 1.773 53.868 52.037 0.096 0.000 0.628 324 A CB -0.464 18.651 19.000 0.193 0.000 0.814 324 A HN 0.550 nan 8.150 nan 0.000 0.444 325 R N -0.666 119.767 120.500 -0.112 0.000 2.062 325 R HA -0.017 4.322 4.340 -0.001 0.000 0.229 325 R C 2.374 178.617 176.300 -0.094 0.000 1.128 325 R CA 1.265 57.272 56.100 -0.155 0.000 0.960 325 R CB -0.368 29.854 30.300 -0.129 0.000 0.855 325 R HN 0.432 nan 8.270 nan 0.000 0.432 326 A N 0.923 123.714 122.820 -0.049 0.000 1.933 326 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 326 A C 2.125 179.726 177.584 0.028 0.000 1.175 326 A CA 1.291 53.336 52.037 0.013 0.000 0.628 326 A CB -0.296 18.684 19.000 -0.033 0.000 0.814 326 A HN 0.325 nan 8.150 nan 0.000 0.444 327 R N -2.524 117.850 120.500 -0.211 0.000 2.112 327 R HA 0.061 4.400 4.340 -0.001 0.000 0.216 327 R C 1.168 177.250 176.300 -0.363 0.000 1.080 327 R CA 1.441 57.250 56.100 -0.484 0.000 0.996 327 R CB -0.133 29.504 30.300 -1.105 0.000 0.902 327 R HN 0.728 nan 8.270 nan 0.000 0.449 328 Y N -1.808 118.568 120.300 0.126 0.000 2.453 328 Y HA 0.331 4.880 4.550 -0.001 0.000 0.247 328 Y C 1.273 177.003 175.900 -0.284 0.000 1.124 328 Y CA -0.039 58.085 58.100 0.040 0.000 1.243 328 Y CB 1.331 39.788 38.460 -0.004 0.000 1.213 328 Y HN 0.182 nan 8.280 nan 0.000 0.523 329 G N 1.200 109.679 108.800 -0.535 0.000 2.143 329 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 329 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 329 G C -0.320 174.294 174.900 -0.477 0.000 0.991 329 G CA 0.263 44.779 45.100 -0.973 0.000 0.689 329 G HN 0.138 nan 8.290 nan 0.000 0.522 330 V N 0.631 120.344 119.914 -0.335 0.000 2.398 330 V HA 0.614 4.733 4.120 -0.001 0.000 0.286 330 V C 0.477 176.235 176.094 -0.561 0.000 1.026 330 V CA -0.802 61.257 62.300 -0.402 0.000 0.868 330 V CB 1.914 33.496 31.823 -0.401 0.000 0.982 330 V HN 0.263 nan 8.190 nan 0.000 0.443 331 V N 5.645 125.256 119.914 -0.505 0.000 2.398 331 V HA 0.539 4.658 4.120 -0.001 0.000 0.286 331 V C -0.496 175.363 176.094 -0.391 0.000 1.026 331 V CA -0.434 61.629 62.300 -0.395 0.000 0.868 331 V CB 1.165 32.860 31.823 -0.214 0.000 0.982 331 V HN 0.607 nan 8.190 nan 0.000 0.443 332 F N 1.146 121.070 119.950 -0.043 0.000 2.497 332 F HA 0.585 5.111 4.527 -0.001 0.000 0.331 332 F C 0.876 176.644 175.800 -0.053 0.000 1.060 332 F CA -0.906 57.065 58.000 -0.048 0.000 0.989 332 F CB 1.642 40.624 39.000 -0.030 0.000 1.245 332 F HN 0.338 nan 8.300 nan 0.000 0.486 333 S N 0.338 116.134 115.700 0.160 0.000 2.562 333 S HA 0.407 4.876 4.470 -0.001 0.000 0.275 333 S C -0.054 174.564 174.600 0.030 0.000 1.281 333 S CA -0.822 57.410 58.200 0.052 0.000 1.045 333 S CB 0.921 64.125 63.200 0.008 0.000 0.962 333 S HN 0.685 nan 8.310 nan 0.000 0.503 334 S N 2.470 118.172 115.700 0.004 0.000 2.626 334 S HA 0.572 5.041 4.470 -0.001 0.000 0.257 334 S C 0.876 175.441 174.600 -0.058 0.000 1.288 334 S CA -0.478 57.706 58.200 -0.026 0.000 0.980 334 S CB 0.072 63.255 63.200 -0.027 0.000 0.975 334 S HN 0.785 nan 8.310 nan 0.000 0.577 335 G N -0.430 108.314 108.800 -0.094 0.000 2.525 335 G HA2 0.464 4.424 3.960 -0.001 0.000 0.276 335 G HA3 0.464 4.424 3.960 -0.001 0.000 0.276 335 G C -0.382 174.472 174.900 -0.077 0.000 1.388 335 G CA -0.783 44.247 45.100 -0.118 0.000 1.050 335 G HN 0.915 nan 8.290 nan 0.000 0.520 336 R N -1.860 118.596 120.500 -0.074 0.000 2.626 336 R HA 0.505 4.844 4.340 -0.001 0.000 0.274 336 R C 0.664 176.925 176.300 -0.066 0.000 1.031 336 R CA 0.370 56.431 56.100 -0.065 0.000 0.898 336 R CB 1.156 31.425 30.300 -0.052 0.000 1.222 336 R HN 1.468 nan 8.270 nan 0.000 0.455 337 G N 2.863 111.618 108.800 -0.075 0.000 2.660 337 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.321 337 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.321 337 G C 0.435 175.315 174.900 -0.034 0.000 1.246 337 G CA 0.544 45.606 45.100 -0.063 0.000 1.000 337 G HN 0.681 nan 8.290 nan 0.000 0.550 338 E N 1.321 121.535 120.200 0.022 0.000 2.409 338 E HA -0.040 4.309 4.350 -0.001 0.000 0.198 338 E C 2.589 179.182 176.600 -0.012 0.000 1.024 338 E CA 1.723 58.113 56.400 -0.016 0.000 0.861 338 E CB -0.439 29.184 29.700 -0.128 0.000 0.788 338 E HN 0.823 nan 8.360 nan 0.000 0.521 339 T N -1.736 112.817 114.554 -0.000 0.000 3.086 339 T HA 0.103 4.452 4.350 -0.001 0.000 0.250 339 T C 0.816 175.403 174.700 -0.189 0.000 1.074 339 T CA -0.443 61.567 62.100 -0.150 0.000 0.988 339 T CB -0.119 68.621 68.868 -0.213 0.000 0.988 339 T HN -0.069 nan 8.240 nan 0.000 0.530 340 L N 2.365 123.519 121.223 -0.116 0.000 2.513 340 L HA 0.508 4.847 4.340 -0.001 0.000 0.272 340 L C 1.386 178.193 176.870 -0.106 0.000 1.187 340 L CA 1.646 56.424 54.840 -0.104 0.000 0.895 340 L CB -0.151 41.864 42.059 -0.074 0.000 1.147 340 L HN 0.537 nan 8.230 nan 0.000 0.483 341 G N 3.218 111.955 108.800 -0.105 0.000 2.225 341 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.254 341 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.254 341 G C 1.160 175.995 174.900 -0.110 0.000 0.988 341 G CA 0.578 45.626 45.100 -0.087 0.000 0.625 341 G HN 0.638 nan 8.290 nan 0.000 0.527 342 K N -0.566 119.718 120.400 -0.193 0.000 2.334 342 K HA 0.445 4.764 4.320 -0.001 0.000 0.195 342 K C 0.724 177.116 176.600 -0.347 0.000 1.045 342 K CA 1.246 57.375 56.287 -0.263 0.000 1.004 342 K CB 0.265 32.499 32.500 -0.445 0.000 0.837 342 K HN 0.687 nan 8.250 nan 0.000 0.510 343 L N -3.536 117.471 121.223 -0.360 0.000 2.720 343 L HA 0.506 4.845 4.340 -0.001 0.000 0.261 343 L C -1.012 175.735 176.870 -0.206 0.000 1.046 343 L CA -0.861 53.788 54.840 -0.318 0.000 0.886 343 L CB 1.788 43.496 42.059 -0.584 0.000 1.493 343 L HN -0.328 nan 8.230 nan 0.000 0.407 344 T N -0.064 114.395 114.554 -0.159 0.000 2.863 344 T HA 0.704 5.053 4.350 -0.001 0.000 0.285 344 T C -0.552 174.054 174.700 -0.156 0.000 1.009 344 T CA -0.632 61.385 62.100 -0.139 0.000 0.989 344 T CB 1.566 70.342 68.868 -0.154 0.000 1.004 344 T HN 0.586 nan 8.240 nan 0.000 0.455 345 R N 1.646 122.075 120.500 -0.118 0.000 2.514 345 R HA 0.643 4.982 4.340 -0.001 0.000 0.301 345 R C -1.085 175.150 176.300 -0.108 0.000 0.962 345 R CA -0.859 55.177 56.100 -0.107 0.000 0.882 345 R CB 1.351 31.610 30.300 -0.068 0.000 1.143 345 R HN 0.419 nan 8.270 nan 0.000 0.452 346 I N 1.424 121.896 120.570 -0.164 0.000 2.382 346 I HA 0.274 4.443 4.170 -0.001 0.000 0.286 346 I C 0.672 176.560 176.117 -0.383 0.000 1.002 346 I CA -0.220 60.984 61.300 -0.160 0.000 1.135 346 I CB 1.938 39.848 38.000 -0.151 0.000 1.288 346 I HN 0.641 nan 8.210 nan 0.000 0.448 347 G N 4.768 113.418 108.800 -0.250 0.000 2.432 347 G HA2 0.361 4.320 3.960 -0.001 0.000 0.257 347 G HA3 0.361 4.320 3.960 -0.001 0.000 0.257 347 G C -0.405 174.261 174.900 -0.391 0.000 1.238 347 G CA -0.295 44.639 45.100 -0.276 0.000 0.838 347 G HN 0.635 nan 8.290 nan 0.000 0.547 348 H N 2.107 121.210 119.070 0.056 0.000 2.675 348 H HA 0.377 4.932 4.556 -0.001 0.000 0.258 348 H C -0.443 174.916 175.328 0.051 0.000 1.271 348 H CA -0.279 55.785 56.048 0.027 0.000 1.462 348 H CB 0.635 30.421 29.762 0.039 0.000 1.467 348 H HN 0.324 nan 8.280 nan 0.000 0.501 349 M N 0.930 120.569 119.600 0.064 0.000 2.224 349 M HA 0.374 4.853 4.480 -0.001 0.000 0.281 349 M C 0.741 177.060 176.300 0.031 0.000 1.025 349 M CA -0.176 55.213 55.300 0.147 0.000 0.954 349 M CB 2.817 35.471 32.600 0.090 0.000 1.639 349 M HN 0.775 nan 8.290 nan 0.000 0.461 350 G N 3.844 112.758 108.800 0.190 0.000 2.629 350 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.313 350 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.313 350 G C -1.750 173.027 174.900 -0.204 0.000 1.217 350 G CA 0.272 45.370 45.100 -0.003 0.000 0.994 350 G HN 0.504 nan 8.290 nan 0.000 0.549 351 P HA -0.032 nan 4.420 nan 0.000 0.221 351 P C 1.736 178.987 177.300 -0.081 0.000 1.145 351 P CA 2.944 65.875 63.100 -0.282 0.000 0.795 351 P CB -0.473 30.991 31.700 -0.393 0.000 0.775 352 T N -4.136 110.314 114.554 -0.174 0.000 3.107 352 T HA 0.343 4.692 4.350 -0.001 0.000 0.249 352 T C 1.181 175.918 174.700 0.062 0.000 1.096 352 T CA 0.004 62.012 62.100 -0.154 0.000 1.012 352 T CB -0.584 68.123 68.868 -0.269 0.000 0.977 352 T HN 0.019 nan 8.240 nan 0.000 0.527 353 A N 2.156 124.942 122.820 -0.056 0.000 3.118 353 A HA 0.447 4.766 4.320 -0.001 0.000 0.256 353 A C 0.109 177.677 177.584 -0.026 0.000 1.667 353 A CA -0.515 51.427 52.037 -0.159 0.000 1.338 353 A CB -0.229 18.276 19.000 -0.826 0.000 1.127 353 A HN 0.428 nan 8.150 nan 0.000 0.634 354 Q N 0.061 119.934 119.800 0.121 0.000 2.305 354 Q HA 0.265 4.605 4.340 -0.001 0.000 0.271 354 Q C -2.436 173.582 176.000 0.030 0.000 1.046 354 Q CA -1.911 53.934 55.803 0.070 0.000 0.798 354 Q CB 2.014 30.791 28.738 0.066 0.000 1.286 354 Q HN 0.138 nan 8.270 nan 0.000 0.435 355 P HA -0.149 nan 4.420 nan 0.000 0.217 355 P C 1.351 178.616 177.300 -0.059 0.000 1.148 355 P CA 0.810 63.884 63.100 -0.044 0.000 0.828 355 P CB 0.273 31.944 31.700 -0.048 0.000 0.783 356 I N -1.810 118.680 120.570 -0.133 0.000 2.423 356 I HA -0.248 3.921 4.170 -0.001 0.000 0.254 356 I C 1.797 177.811 176.117 -0.171 0.000 1.151 356 I CA 1.500 62.685 61.300 -0.190 0.000 1.421 356 I CB -0.727 37.100 38.000 -0.288 0.000 1.079 356 I HN -0.014 nan 8.210 nan 0.000 0.431 357 Y N -0.209 120.101 120.300 0.016 0.000 2.373 357 Y HA -0.101 4.448 4.550 -0.001 0.000 0.293 357 Y C 2.465 178.410 175.900 0.076 0.000 1.129 357 Y CA 0.668 58.794 58.100 0.044 0.000 1.226 357 Y CB -0.529 37.963 38.460 0.054 0.000 1.000 357 Y HN 0.218 nan 8.280 nan 0.000 0.549 358 A N 0.439 123.364 122.820 0.175 0.000 1.933 358 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 358 A C 2.062 179.701 177.584 0.092 0.000 1.175 358 A CA 1.497 53.607 52.037 0.121 0.000 0.628 358 A CB -0.662 18.339 19.000 0.000 0.000 0.814 358 A HN 0.347 nan 8.150 nan 0.000 0.444 359 I N 0.083 120.682 120.570 0.048 0.000 2.179 359 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 359 I C 2.964 179.108 176.117 0.046 0.000 1.088 359 I CA 1.472 62.786 61.300 0.024 0.000 1.357 359 I CB -1.727 36.265 38.000 -0.012 0.000 1.051 359 I HN 0.361 nan 8.210 nan 0.000 0.409 360 A N 0.933 123.797 122.820 0.074 0.000 1.883 360 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 360 A C 2.588 180.255 177.584 0.138 0.000 1.186 360 A CA 2.259 54.351 52.037 0.091 0.000 0.624 360 A CB -0.891 18.195 19.000 0.142 0.000 0.822 360 A HN 0.427 nan 8.150 nan 0.000 0.444 361 A N -0.287 122.668 122.820 0.224 0.000 1.877 361 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 361 A C 2.188 179.928 177.584 0.261 0.000 1.186 361 A CA 1.557 53.819 52.037 0.376 0.000 0.620 361 A CB -0.689 18.540 19.000 0.383 0.000 0.822 361 A HN 0.477 nan 8.150 nan 0.000 0.443 362 L N -0.657 120.642 121.223 0.127 0.000 2.042 362 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 362 L C 2.810 179.700 176.870 0.034 0.000 1.076 362 L CA 1.895 56.769 54.840 0.056 0.000 0.749 362 L CB -0.810 41.267 42.059 0.030 0.000 0.893 362 L HN 0.388 nan 8.230 nan 0.000 0.432 363 T N -0.516 114.043 114.554 0.008 0.000 2.812 363 T HA -0.090 4.259 4.350 -0.001 0.000 0.264 363 T C 1.982 176.577 174.700 -0.174 0.000 1.042 363 T CA 1.168 63.217 62.100 -0.085 0.000 1.140 363 T CB -0.202 68.599 68.868 -0.112 0.000 0.870 363 T HN 0.430 nan 8.240 nan 0.000 0.445 364 A N 1.150 123.918 122.820 -0.086 0.000 1.930 364 A HA 0.052 4.371 4.320 -0.001 0.000 0.217 364 A C 2.233 179.982 177.584 0.275 0.000 1.175 364 A CA 1.095 53.112 52.037 -0.032 0.000 0.627 364 A CB -0.726 18.361 19.000 0.146 0.000 0.815 364 A HN 0.395 nan 8.150 nan 0.000 0.443 365 L N -0.009 121.412 121.223 0.331 0.000 2.027 365 L HA 0.030 4.369 4.340 -0.001 0.000 0.206 365 L C 2.421 179.362 176.870 0.117 0.000 1.074 365 L CA 2.348 57.316 54.840 0.215 0.000 0.745 365 L CB -1.032 40.989 42.059 -0.065 0.000 0.898 365 L HN 0.287 nan 8.230 nan 0.000 0.433 366 G N -1.056 107.780 108.800 0.059 0.000 2.421 366 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 366 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 366 G C 1.514 176.451 174.900 0.061 0.000 1.171 366 G CA 0.601 45.724 45.100 0.038 0.000 0.775 366 G HN 0.602 nan 8.290 nan 0.000 0.543 367 G N 1.006 109.830 108.800 0.039 0.000 2.422 367 G HA2 0.048 4.007 3.960 -0.001 0.000 0.218 367 G HA3 0.048 4.007 3.960 -0.001 0.000 0.218 367 G C 2.027 177.108 174.900 0.301 0.000 1.146 367 G CA 1.539 46.716 45.100 0.127 0.000 0.769 367 G HN 0.658 nan 8.290 nan 0.000 0.547 368 A N 0.398 123.430 122.820 0.353 0.000 1.898 368 A HA 0.098 4.417 4.320 -0.001 0.000 0.216 368 A C 2.434 180.110 177.584 0.153 0.000 1.181 368 A CA 1.704 53.904 52.037 0.271 0.000 0.620 368 A CB -0.307 18.863 19.000 0.283 0.000 0.819 368 A HN 0.288 nan 8.150 nan 0.000 0.442 369 M N 0.148 119.823 119.600 0.125 0.000 2.117 369 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 369 M C 1.739 178.081 176.300 0.070 0.000 1.065 369 M CA 1.464 56.811 55.300 0.079 0.000 1.114 369 M CB -1.662 30.973 32.600 0.057 0.000 1.361 369 M HN 0.555 nan 8.290 nan 0.000 0.408 370 N N 0.090 118.837 118.700 0.079 0.000 2.244 370 N HA -0.063 4.676 4.740 -0.001 0.000 0.183 370 N C 1.640 177.192 175.510 0.069 0.000 1.016 370 N CA 0.948 54.038 53.050 0.067 0.000 0.866 370 N CB -0.018 38.507 38.487 0.063 0.000 0.980 370 N HN 0.310 nan 8.380 nan 0.000 0.430 371 A N 1.058 123.932 122.820 0.089 0.000 2.067 371 A HA 0.077 4.396 4.320 -0.001 0.000 0.219 371 A C 2.066 179.680 177.584 0.050 0.000 1.158 371 A CA 1.266 53.345 52.037 0.070 0.000 0.661 371 A CB -0.292 18.754 19.000 0.076 0.000 0.801 371 A HN 0.322 nan 8.150 nan 0.000 0.452 372 A N -1.734 121.118 122.820 0.052 0.000 2.259 372 A HA 0.429 4.748 4.320 -0.001 0.000 0.208 372 A C 1.652 179.255 177.584 0.033 0.000 1.201 372 A CA 1.081 53.142 52.037 0.039 0.000 0.824 372 A CB -0.910 18.114 19.000 0.040 0.000 0.838 372 A HN 1.789 nan 8.150 nan 0.000 0.485 373 G N -0.953 107.867 108.800 0.035 0.000 2.157 373 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.239 373 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.239 373 G C 0.307 175.223 174.900 0.028 0.000 0.982 373 G CA 0.038 45.155 45.100 0.028 0.000 0.650 373 G HN 0.448 nan 8.290 nan 0.000 0.527 374 R N 0.196 120.715 120.500 0.032 0.000 2.649 374 R HA 0.591 4.930 4.340 -0.001 0.000 0.270 374 R C 0.481 176.797 176.300 0.028 0.000 1.105 374 R CA -0.256 55.861 56.100 0.029 0.000 1.193 374 R CB 0.159 30.477 30.300 0.031 0.000 1.120 374 R HN 0.359 nan 8.270 nan 0.000 0.561 375 K N 1.586 122.000 120.400 0.024 0.000 3.084 375 K HA 0.334 4.653 4.320 -0.001 0.000 0.172 375 K C -0.356 176.256 176.600 0.019 0.000 1.078 375 K CA -0.181 56.119 56.287 0.022 0.000 0.875 375 K CB 0.554 33.065 32.500 0.018 0.000 1.064 375 K HN 0.239 nan 8.250 nan 0.000 0.597 376 L N 1.064 122.300 121.223 0.021 0.000 2.417 376 L HA 0.265 4.604 4.340 -0.001 0.000 0.268 376 L C 0.786 177.665 176.870 0.014 0.000 1.158 376 L CA -0.452 54.398 54.840 0.017 0.000 0.819 376 L CB 0.820 42.891 42.059 0.019 0.000 1.112 376 L HN 0.402 nan 8.230 nan 0.000 0.458 377 A N 3.700 126.526 122.820 0.010 0.000 3.056 377 A HA 0.317 4.637 4.320 -0.001 0.000 0.274 377 A C 1.168 178.755 177.584 0.004 0.000 1.661 377 A CA -0.322 51.719 52.037 0.007 0.000 1.363 377 A CB -0.616 18.387 19.000 0.006 0.000 1.139 377 A HN 0.801 nan 8.150 nan 0.000 0.598 378 I N 0.966 121.538 120.570 0.003 0.000 2.179 378 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 378 I C 2.740 178.854 176.117 -0.006 0.000 1.088 378 I CA 1.596 62.894 61.300 -0.003 0.000 1.357 378 I CB -0.401 37.594 38.000 -0.008 0.000 1.051 378 I HN 0.577 nan 8.210 nan 0.000 0.409 379 G N 1.219 110.016 108.800 -0.005 0.000 2.476 379 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 379 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 379 G C 1.716 176.613 174.900 -0.004 0.000 1.164 379 G CA 0.882 45.979 45.100 -0.005 0.000 0.768 379 G HN 0.353 nan 8.290 nan 0.000 0.560 380 K N 0.227 120.625 120.400 -0.002 0.000 2.103 380 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 380 K C 2.768 179.367 176.600 -0.003 0.000 1.048 380 K CA 0.905 57.191 56.287 -0.002 0.000 0.930 380 K CB -0.429 32.072 32.500 0.000 0.000 0.716 380 K HN 0.290 nan 8.250 nan 0.000 0.444 381 G N 1.885 110.684 108.800 -0.002 0.000 2.421 381 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 381 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 381 G C 1.438 176.335 174.900 -0.004 0.000 1.171 381 G CA 0.575 45.674 45.100 -0.002 0.000 0.775 381 G HN 0.047 nan 8.290 nan 0.000 0.543 382 I N 1.226 121.792 120.570 -0.006 0.000 2.226 382 I HA -0.105 4.064 4.170 -0.001 0.000 0.245 382 I C 2.574 178.685 176.117 -0.010 0.000 1.100 382 I CA 1.014 62.309 61.300 -0.009 0.000 1.374 382 I CB -1.324 36.669 38.000 -0.012 0.000 1.057 382 I HN 0.336 nan 8.210 nan 0.000 0.413 383 E N 0.848 121.043 120.200 -0.008 0.000 2.077 383 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 383 E C 2.337 178.932 176.600 -0.008 0.000 0.989 383 E CA 1.395 57.790 56.400 -0.008 0.000 0.800 383 E CB -0.113 29.583 29.700 -0.007 0.000 0.746 383 E HN 0.494 nan 8.360 nan 0.000 0.452 384 A N 1.405 124.221 122.820 -0.007 0.000 1.902 384 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 384 A C 2.377 179.954 177.584 -0.010 0.000 1.181 384 A CA 1.643 53.676 52.037 -0.007 0.000 0.623 384 A CB -0.591 18.406 19.000 -0.005 0.000 0.818 384 A HN 0.297 nan 8.150 nan 0.000 0.443 385 A N -0.561 122.252 122.820 -0.011 0.000 1.902 385 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 385 A C 2.122 179.695 177.584 -0.019 0.000 1.181 385 A CA 1.731 53.758 52.037 -0.016 0.000 0.623 385 A CB -0.618 18.374 19.000 -0.014 0.000 0.818 385 A HN 0.643 nan 8.150 nan 0.000 0.443 386 L N -0.269 120.944 121.223 -0.017 0.000 2.083 386 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 386 L C 2.660 179.521 176.870 -0.016 0.000 1.083 386 L CA 1.997 56.826 54.840 -0.018 0.000 0.752 386 L CB -0.748 41.301 42.059 -0.017 0.000 0.899 386 L HN 0.351 nan 8.230 nan 0.000 0.433 387 A N -1.254 121.558 122.820 -0.013 0.000 1.902 387 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 387 A C 2.282 179.859 177.584 -0.012 0.000 1.181 387 A CA 1.954 53.985 52.037 -0.011 0.000 0.623 387 A CB -1.059 17.935 19.000 -0.009 0.000 0.818 387 A HN 0.288 nan 8.150 nan 0.000 0.443 388 V N 0.173 120.078 119.914 -0.014 0.000 2.295 388 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 388 V C 2.427 178.511 176.094 -0.016 0.000 1.049 388 V CA 2.127 64.418 62.300 -0.015 0.000 1.024 388 V CB -0.655 31.157 31.823 -0.019 0.000 0.648 388 V HN 0.586 nan 8.190 nan 0.000 0.447 389 I N 0.053 120.611 120.570 -0.020 0.000 2.179 389 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 389 I C 2.229 178.336 176.117 -0.017 0.000 1.088 389 I CA 1.650 62.938 61.300 -0.021 0.000 1.357 389 I CB -0.530 37.455 38.000 -0.027 0.000 1.051 389 I HN 0.296 nan 8.210 nan 0.000 0.409 390 D N 1.046 121.437 120.400 -0.016 0.000 2.178 390 D HA -0.107 4.532 4.640 -0.001 0.000 0.202 390 D C 2.176 178.469 176.300 -0.010 0.000 0.974 390 D CA 1.383 55.375 54.000 -0.013 0.000 0.841 390 D CB -0.112 40.680 40.800 -0.013 0.000 0.953 390 D HN 0.354 nan 8.370 nan 0.000 0.478 391 A N 0.483 123.297 122.820 -0.009 0.000 2.119 391 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 391 A C 0.855 178.436 177.584 -0.006 0.000 1.153 391 A CA 0.185 52.218 52.037 -0.007 0.000 0.692 391 A CB -0.280 18.716 19.000 -0.006 0.000 0.799 391 A HN 0.057 nan 8.150 nan 0.000 0.458 392 D N 0.364 120.760 120.400 -0.006 0.000 2.412 392 D HA 0.426 5.065 4.640 -0.001 0.000 0.257 392 D C 0.351 176.649 176.300 -0.003 0.000 1.217 392 D CA 0.675 54.673 54.000 -0.003 0.000 0.897 392 D CB 0.565 41.363 40.800 -0.004 0.000 1.132 392 D HN 0.406 nan 8.370 nan 0.000 0.493 393 A N 0.000 122.820 122.820 -0.000 0.000 2.254 393 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 393 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 393 A CB 0.000 19.000 19.000 0.000 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486