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 1xrt_1_B DATA FIRST_RESID 0 DATA SEQUENCE WMLKLIVKNG YVIDPSQNLE GEFDILVENG KIKKIDKNIL VPEAEIIDAK DATA SEQUENCE GLIVCPGFID IHVHLRDPGQ TYKEDIESGS RCAVAGGFTT IVCMPNTNPP DATA SEQUENCE IDNTTVVNYI LQKSKSVGLC RVLPTGTITK GRKGKEIADF YSLKEAGCVA DATA SEQUENCE FTDDGSPVMD SSVMRKALEL ASQLGVPIMD HCEDDKLAXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXEA EEIQIARDGI LAQRTGGHVH IQHVSTKLSL EIIEFFKEKG DATA SEQUENCE VKITCEVNPN HLLXXXXXXX XXXXXXXXXX XXXXXXXRLA LIEGVKRGII DATA SEQUENCE DCFATDHAPH QTXXXXXXXX XXPGIIGLQT ALPSALELYR KGIISLKKLI DATA SEQUENCE EMFTINPARI IGVDLGTLKL GSPADITIFD PNKEWILNEE TNLSKSRNTP DATA SEQUENCE LWGKVLKGKV IYTIKDGKMV YKD 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 0 W HA 0.000 nan 4.660 nan 0.000 0.303 0 W C 0.000 176.510 176.519 -0.015 0.000 1.175 0 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 0 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 1 M N 4.268 123.987 119.600 0.199 0.000 2.253 1 M HA 0.313 4.793 4.480 0.000 0.000 0.314 1 M C 0.353 176.800 176.300 0.244 0.000 1.019 1 M CA -0.723 54.636 55.300 0.098 0.000 0.932 1 M CB 2.182 34.781 32.600 -0.000 0.000 1.606 1 M HN 0.710 nan 8.290 nan 0.000 0.430 2 L N 1.723 123.124 121.223 0.296 0.000 2.354 2 L HA 0.177 4.517 4.340 0.000 0.000 0.212 2 L C 0.234 177.170 176.870 0.111 0.000 1.091 2 L CA 0.956 55.940 54.840 0.239 0.000 0.828 2 L CB 0.408 42.650 42.059 0.305 0.000 0.973 2 L HN 0.621 nan 8.230 nan 0.000 0.461 3 K N 0.331 120.775 120.400 0.074 0.000 2.426 3 K HA 0.510 4.831 4.320 0.000 0.000 0.251 3 K C -1.609 174.992 176.600 0.001 0.000 0.941 3 K CA -0.647 55.658 56.287 0.031 0.000 0.808 3 K CB 3.004 35.520 32.500 0.028 0.000 1.265 3 K HN -0.161 nan 8.250 nan 0.000 0.432 4 L N 3.037 124.252 121.223 -0.015 0.000 2.436 4 L HA 0.553 4.893 4.340 0.000 0.000 0.268 4 L C -1.727 175.118 176.870 -0.043 0.000 0.974 4 L CA -0.397 54.420 54.840 -0.038 0.000 0.826 4 L CB 1.534 43.563 42.059 -0.049 0.000 1.291 4 L HN 0.597 nan 8.230 nan 0.000 0.406 5 I N 5.552 126.091 120.570 -0.052 0.000 2.339 5 I HA 0.394 4.564 4.170 0.000 0.000 0.290 5 I C -0.566 175.508 176.117 -0.072 0.000 0.994 5 I CA -1.009 60.261 61.300 -0.049 0.000 1.191 5 I CB 1.775 39.754 38.000 -0.036 0.000 1.343 5 I HN 0.272 nan 8.210 nan 0.000 0.458 6 V N 7.266 127.137 119.914 -0.073 0.000 2.353 6 V HA 0.262 4.382 4.120 0.000 0.000 0.264 6 V C 0.283 176.345 176.094 -0.054 0.000 1.049 6 V CA -0.426 61.819 62.300 -0.091 0.000 0.896 6 V CB 0.397 32.163 31.823 -0.095 0.000 1.025 6 V HN 0.657 nan 8.190 nan 0.000 0.475 7 K N 3.800 124.169 120.400 -0.053 0.000 2.208 7 K HA 0.510 4.830 4.320 0.000 0.000 0.247 7 K C 0.314 176.903 176.600 -0.018 0.000 0.953 7 K CA -0.779 55.492 56.287 -0.027 0.000 0.837 7 K CB 1.198 33.682 32.500 -0.026 0.000 1.131 7 K HN 0.584 nan 8.250 nan 0.000 0.431 8 N N -0.855 117.841 118.700 -0.007 0.000 2.936 8 N HA -0.138 4.602 4.740 0.000 0.000 0.236 8 N C 0.096 175.610 175.510 0.006 0.000 0.930 8 N CA 1.322 54.370 53.050 -0.003 0.000 0.966 8 N CB -1.424 37.061 38.487 -0.004 0.000 1.090 8 N HN 0.866 nan 8.380 nan 0.000 0.592 9 G N -0.845 107.959 108.800 0.007 0.000 2.599 9 G HA2 0.356 4.316 3.960 0.000 0.000 0.264 9 G HA3 0.356 4.316 3.960 0.000 0.000 0.264 9 G C -0.778 174.152 174.900 0.051 0.000 1.200 9 G CA -0.308 44.805 45.100 0.021 0.000 0.896 9 G HN 0.228 nan 8.290 nan 0.000 0.536 10 Y N 1.234 121.496 120.300 -0.064 0.000 2.504 10 Y HA 0.435 4.985 4.550 0.000 0.000 0.339 10 Y C 0.075 175.962 175.900 -0.022 0.000 0.974 10 Y CA -0.615 57.451 58.100 -0.057 0.000 1.232 10 Y CB 0.736 39.151 38.460 -0.075 0.000 1.108 10 Y HN 0.233 nan 8.280 nan 0.000 0.509 11 V N 8.124 127.866 119.914 -0.287 0.000 2.530 11 V HA 0.231 4.351 4.120 0.000 0.000 0.282 11 V C 0.080 176.057 176.094 -0.195 0.000 1.048 11 V CA -0.247 61.980 62.300 -0.122 0.000 0.997 11 V CB 0.777 32.629 31.823 0.048 0.000 0.987 11 V HN 0.597 nan 8.190 nan 0.000 0.477 12 I N 4.074 124.617 120.570 -0.044 0.000 2.468 12 I HA 0.414 4.584 4.170 0.000 0.000 0.285 12 I C -1.017 175.131 176.117 0.051 0.000 1.039 12 I CA -0.300 61.011 61.300 0.018 0.000 1.074 12 I CB 1.988 40.056 38.000 0.115 0.000 1.228 12 I HN 0.512 nan 8.210 nan 0.000 0.436 13 D N 8.575 128.995 120.400 0.033 0.000 2.378 13 D HA 0.343 4.984 4.640 0.000 0.000 0.265 13 D C -2.080 174.241 176.300 0.036 0.000 1.229 13 D CA -2.116 51.905 54.000 0.034 0.000 0.914 13 D CB 1.911 42.709 40.800 -0.003 0.000 1.140 13 D HN 0.092 nan 8.370 nan 0.000 0.516 14 P HA -0.138 nan 4.420 nan 0.000 0.219 14 P C 1.435 178.755 177.300 0.034 0.000 1.146 14 P CA 0.989 64.120 63.100 0.051 0.000 0.808 14 P CB 0.214 31.953 31.700 0.065 0.000 0.779 15 S N -0.968 114.751 115.700 0.032 0.000 2.442 15 S HA -0.182 4.289 4.470 0.000 0.000 0.236 15 S C 1.592 176.196 174.600 0.007 0.000 1.007 15 S CA 1.052 59.264 58.200 0.020 0.000 0.965 15 S CB -0.904 62.309 63.200 0.022 0.000 0.773 15 S HN 0.267 nan 8.310 nan 0.000 0.504 16 Q N 0.430 120.230 119.800 0.001 0.000 2.159 16 Q HA 0.288 4.629 4.340 0.000 0.000 0.217 16 Q C -0.231 175.764 176.000 -0.009 0.000 0.818 16 Q CA -0.240 55.555 55.803 -0.013 0.000 1.008 16 Q CB 0.180 28.897 28.738 -0.035 0.000 1.148 16 Q HN 0.558 nan 8.270 nan 0.000 0.491 17 N N 1.467 120.172 118.700 0.008 0.000 2.716 17 N HA -0.209 4.532 4.740 0.000 0.000 0.250 17 N C -1.249 174.272 175.510 0.018 0.000 1.033 17 N CA 0.431 53.493 53.050 0.020 0.000 0.727 17 N CB -0.957 37.542 38.487 0.019 0.000 0.950 17 N HN 0.435 nan 8.380 nan 0.000 0.541 18 L N 0.693 121.919 121.223 0.006 0.000 2.296 18 L HA 0.547 4.887 4.340 0.000 0.000 0.286 18 L C -0.221 176.671 176.870 0.037 0.000 1.023 18 L CA -0.485 54.352 54.840 -0.005 0.000 0.812 18 L CB 0.824 42.827 42.059 -0.093 0.000 1.223 18 L HN 0.379 nan 8.230 nan 0.000 0.421 19 E N 4.141 124.406 120.200 0.107 0.000 2.378 19 E HA 0.780 5.130 4.350 0.000 0.000 0.283 19 E C -1.014 175.581 176.600 -0.009 0.000 0.979 19 E CA -0.639 55.770 56.400 0.014 0.000 0.795 19 E CB 1.993 31.696 29.700 0.004 0.000 1.221 19 E HN 0.851 nan 8.360 nan 0.000 0.428 20 G N 1.565 110.060 108.800 -0.507 0.000 2.352 20 G HA2 0.085 4.045 3.960 0.000 0.000 0.302 20 G HA3 0.085 4.045 3.960 0.000 0.000 0.302 20 G C -1.493 172.877 174.900 -0.884 0.000 1.370 20 G CA -0.996 43.680 45.100 -0.708 0.000 0.918 20 G HN 0.520 nan 8.290 nan 0.000 0.610 21 E N 0.222 120.034 120.200 -0.646 0.000 2.081 21 E HA 0.426 4.776 4.350 0.000 0.000 0.270 21 E C -0.983 175.223 176.600 -0.656 0.000 1.180 21 E CA 0.471 56.621 56.400 -0.416 0.000 0.926 21 E CB 0.276 29.868 29.700 -0.179 0.000 1.035 21 E HN 0.242 nan 8.360 nan 0.000 0.418 22 F N 1.153 121.049 119.950 -0.090 0.000 2.599 22 F HA 0.258 4.785 4.527 0.000 0.000 0.311 22 F C 0.287 176.050 175.800 -0.062 0.000 1.076 22 F CA -1.235 56.720 58.000 -0.075 0.000 0.937 22 F CB 1.497 40.440 39.000 -0.095 0.000 1.282 22 F HN 0.158 nan 8.300 nan 0.000 0.460 23 D N 1.843 122.336 120.400 0.155 0.000 2.283 23 D HA 0.502 5.143 4.640 0.000 0.000 0.248 23 D C -0.330 175.999 176.300 0.047 0.000 1.072 23 D CA 0.147 54.187 54.000 0.068 0.000 0.929 23 D CB 1.399 42.222 40.800 0.039 0.000 1.182 23 D HN 0.274 nan 8.370 nan 0.000 0.433 24 I N 1.719 122.292 120.570 0.005 0.000 2.418 24 I HA 0.155 4.326 4.170 0.000 0.000 0.287 24 I C -0.735 175.366 176.117 -0.027 0.000 1.008 24 I CA -1.050 60.239 61.300 -0.019 0.000 1.104 24 I CB 1.708 39.691 38.000 -0.029 0.000 1.264 24 I HN 0.010 nan 8.210 nan 0.000 0.438 25 L N 8.596 129.803 121.223 -0.026 0.000 2.265 25 L HA 0.475 4.815 4.340 0.000 0.000 0.288 25 L C -0.548 176.307 176.870 -0.026 0.000 1.058 25 L CA -0.107 54.719 54.840 -0.024 0.000 0.809 25 L CB 1.316 43.364 42.059 -0.018 0.000 1.179 25 L HN 0.301 nan 8.230 nan 0.000 0.429 26 V N 5.429 125.328 119.914 -0.025 0.000 2.398 26 V HA 0.493 4.613 4.120 0.000 0.000 0.286 26 V C -0.194 175.894 176.094 -0.009 0.000 1.026 26 V CA -0.659 61.628 62.300 -0.021 0.000 0.868 26 V CB 1.464 33.271 31.823 -0.027 0.000 0.982 26 V HN 0.802 nan 8.190 nan 0.000 0.443 27 E N 4.309 124.506 120.200 -0.006 0.000 2.224 27 E HA 0.339 4.689 4.350 0.000 0.000 0.265 27 E C 0.019 176.621 176.600 0.004 0.000 0.878 27 E CA -0.633 55.771 56.400 0.006 0.000 0.759 27 E CB 0.939 30.642 29.700 0.005 0.000 1.164 27 E HN 0.687 nan 8.360 nan 0.000 0.414 28 N N 3.330 122.039 118.700 0.015 0.000 2.721 28 N HA -0.244 4.496 4.740 0.000 0.000 0.249 28 N C 0.411 175.921 175.510 -0.001 0.000 1.072 28 N CA 1.934 54.988 53.050 0.007 0.000 0.710 28 N CB -1.240 37.242 38.487 -0.008 0.000 0.993 28 N HN 0.942 nan 8.380 nan 0.000 0.547 29 G N -1.801 107.000 108.800 0.001 0.000 2.176 29 G HA2 -0.322 3.639 3.960 0.000 0.000 0.253 29 G HA3 -0.322 3.639 3.960 0.000 0.000 0.253 29 G C -0.022 174.873 174.900 -0.009 0.000 0.979 29 G CA 0.811 45.908 45.100 -0.004 0.000 0.641 29 G HN 0.660 nan 8.290 nan 0.000 0.530 30 K N -0.141 120.253 120.400 -0.011 0.000 2.340 30 K HA 0.654 4.974 4.320 0.000 0.000 0.244 30 K C 0.155 176.744 176.600 -0.018 0.000 0.973 30 K CA -1.293 54.986 56.287 -0.014 0.000 0.828 30 K CB 1.665 34.156 32.500 -0.015 0.000 1.226 30 K HN -0.012 nan 8.250 nan 0.000 0.437 31 I N 2.982 123.539 120.570 -0.022 0.000 2.587 31 I HA -0.034 4.137 4.170 0.000 0.000 0.284 31 I C 1.067 177.167 176.117 -0.029 0.000 1.134 31 I CA 0.466 61.749 61.300 -0.028 0.000 1.410 31 I CB 0.639 38.619 38.000 -0.033 0.000 1.392 31 I HN 0.678 nan 8.210 nan 0.000 0.545 32 K N 6.105 126.487 120.400 -0.030 0.000 2.306 32 K HA 0.195 4.515 4.320 0.000 0.000 0.200 32 K C 0.235 176.814 176.600 -0.035 0.000 1.083 32 K CA 0.930 57.201 56.287 -0.027 0.000 0.959 32 K CB 0.550 33.039 32.500 -0.019 0.000 0.994 32 K HN 0.559 nan 8.250 nan 0.000 0.492 33 K N 0.030 120.406 120.400 -0.041 0.000 2.557 33 K HA 0.389 4.709 4.320 0.000 0.000 0.261 33 K C -1.617 174.943 176.600 -0.066 0.000 0.932 33 K CA -0.513 55.743 56.287 -0.051 0.000 0.829 33 K CB 1.234 33.713 32.500 -0.036 0.000 1.358 33 K HN 0.012 nan 8.250 nan 0.000 0.430 34 I N 2.591 123.097 120.570 -0.107 0.000 2.466 34 I HA 0.425 4.595 4.170 0.000 0.000 0.289 34 I C -1.061 174.953 176.117 -0.171 0.000 1.026 34 I CA -0.666 60.543 61.300 -0.152 0.000 1.078 34 I CB 1.961 39.804 38.000 -0.261 0.000 1.249 34 I HN 0.665 nan 8.210 nan 0.000 0.429 35 D N 4.659 125.043 120.400 -0.025 0.000 2.653 35 D HA 0.269 4.909 4.640 0.000 0.000 0.258 35 D C -1.191 175.276 176.300 0.278 0.000 1.252 35 D CA -0.624 53.428 54.000 0.087 0.000 0.777 35 D CB 1.992 42.813 40.800 0.035 0.000 1.339 35 D HN 0.097 nan 8.370 nan 0.000 0.422 36 K N 1.530 122.110 120.400 0.300 0.000 2.326 36 K HA 0.242 4.562 4.320 0.000 0.000 0.275 36 K C -0.105 176.546 176.600 0.085 0.000 1.018 36 K CA -0.166 56.221 56.287 0.166 0.000 0.962 36 K CB 0.004 32.557 32.500 0.088 0.000 0.953 36 K HN 0.615 nan 8.250 nan 0.000 0.475 37 N N 1.616 120.346 118.700 0.049 0.000 2.525 37 N HA -0.204 4.536 4.740 0.000 0.000 0.283 37 N C -1.483 174.042 175.510 0.025 0.000 1.259 37 N CA 0.349 53.415 53.050 0.027 0.000 0.689 37 N CB -1.033 37.465 38.487 0.018 0.000 0.899 37 N HN 0.533 nan 8.380 nan 0.000 0.541 38 I N 1.875 122.457 120.570 0.019 0.000 2.404 38 I HA 0.511 4.682 4.170 0.000 0.000 0.293 38 I C -0.335 175.783 176.117 0.001 0.000 0.992 38 I CA -1.041 60.265 61.300 0.010 0.000 1.149 38 I CB 1.559 39.563 38.000 0.008 0.000 1.315 38 I HN 0.271 nan 8.210 nan 0.000 0.446 39 L N 8.772 129.994 121.223 -0.001 0.000 2.482 39 L HA 0.636 4.976 4.340 0.000 0.000 0.269 39 L C -0.928 175.939 176.870 -0.005 0.000 0.967 39 L CA -0.493 54.343 54.840 -0.006 0.000 0.851 39 L CB 1.779 43.834 42.059 -0.006 0.000 1.242 39 L HN 0.390 nan 8.230 nan 0.000 0.404 40 V N 3.245 123.154 119.914 -0.007 0.000 2.914 40 V HA 0.879 4.999 4.120 0.000 0.000 0.314 40 V C -2.545 173.545 176.094 -0.008 0.000 1.084 40 V CA -1.505 60.792 62.300 -0.004 0.000 0.963 40 V CB 1.516 33.339 31.823 -0.001 0.000 1.025 40 V HN 0.741 nan 8.190 nan 0.000 0.432 41 P HA 0.344 nan 4.420 nan 0.000 0.274 41 P C -0.203 177.090 177.300 -0.012 0.000 1.246 41 P CA 0.101 63.194 63.100 -0.011 0.000 0.795 41 P CB 0.475 32.171 31.700 -0.007 0.000 1.006 42 E N -2.357 117.826 120.200 -0.028 0.000 2.637 42 E HA -0.169 4.181 4.350 0.000 0.000 0.265 42 E C -0.228 176.348 176.600 -0.041 0.000 1.073 42 E CA 0.466 56.838 56.400 -0.047 0.000 0.778 42 E CB -1.752 27.924 29.700 -0.040 0.000 1.362 42 E HN 0.665 nan 8.360 nan 0.000 0.413 43 A N 1.179 123.978 122.820 -0.035 0.000 2.317 43 A HA 0.457 4.778 4.320 0.000 0.000 0.327 43 A C 0.040 177.597 177.584 -0.045 0.000 1.178 43 A CA -0.489 51.529 52.037 -0.031 0.000 0.817 43 A CB 1.143 20.129 19.000 -0.023 0.000 1.189 43 A HN 0.246 nan 8.150 nan 0.000 0.489 44 E N 1.761 121.933 120.200 -0.048 0.000 2.392 44 E HA 0.316 4.666 4.350 0.000 0.000 0.264 44 E C -0.949 175.613 176.600 -0.063 0.000 1.024 44 E CA 0.105 56.470 56.400 -0.058 0.000 0.903 44 E CB 0.384 30.048 29.700 -0.059 0.000 0.963 44 E HN 0.533 nan 8.360 nan 0.000 0.432 45 I N 5.248 125.776 120.570 -0.069 0.000 2.474 45 I HA 0.310 4.480 4.170 0.000 0.000 0.294 45 I C -0.311 175.739 176.117 -0.112 0.000 1.005 45 I CA -0.854 60.399 61.300 -0.078 0.000 1.113 45 I CB 1.602 39.568 38.000 -0.057 0.000 1.289 45 I HN 0.488 nan 8.210 nan 0.000 0.436 46 I N 4.758 125.235 120.570 -0.156 0.000 2.355 46 I HA 0.163 4.334 4.170 0.000 0.000 0.288 46 I C -0.440 175.580 176.117 -0.162 0.000 0.999 46 I CA -0.414 60.737 61.300 -0.247 0.000 1.163 46 I CB 1.413 39.138 38.000 -0.458 0.000 1.316 46 I HN 0.474 nan 8.210 nan 0.000 0.454 47 D N 6.276 126.620 120.400 -0.092 0.000 2.393 47 D HA 0.266 4.907 4.640 0.000 0.000 0.232 47 D C 0.552 176.854 176.300 0.003 0.000 1.192 47 D CA -0.119 53.861 54.000 -0.033 0.000 0.882 47 D CB 1.415 42.212 40.800 -0.004 0.000 1.038 47 D HN 0.609 nan 8.370 nan 0.000 0.499 48 A N 4.184 126.997 122.820 -0.013 0.000 2.411 48 A HA 0.085 4.405 4.320 0.000 0.000 0.251 48 A C 0.935 178.533 177.584 0.023 0.000 1.317 48 A CA -0.384 51.665 52.037 0.020 0.000 0.904 48 A CB -0.258 18.735 19.000 -0.010 0.000 0.993 48 A HN 0.330 nan 8.150 nan 0.000 0.504 49 K N 0.376 120.788 120.400 0.020 0.000 2.451 49 K HA 0.352 4.673 4.320 0.000 0.000 0.280 49 K C 1.164 177.773 176.600 0.016 0.000 1.020 49 K CA 1.031 57.326 56.287 0.014 0.000 1.008 49 K CB -0.166 32.340 32.500 0.010 0.000 0.917 49 K HN 0.901 nan 8.250 nan 0.000 0.478 50 G N 2.971 111.777 108.800 0.009 0.000 2.162 50 G HA2 -0.244 3.717 3.960 0.000 0.000 0.260 50 G HA3 -0.244 3.717 3.960 0.000 0.000 0.260 50 G C -0.252 174.641 174.900 -0.012 0.000 0.976 50 G CA 0.545 45.645 45.100 0.000 0.000 0.655 50 G HN 0.470 nan 8.290 nan 0.000 0.533 51 L N 0.648 121.862 121.223 -0.016 0.000 2.333 51 L HA 0.626 4.966 4.340 0.000 0.000 0.269 51 L C 0.469 177.265 176.870 -0.123 0.000 1.010 51 L CA -1.547 53.253 54.840 -0.066 0.000 0.818 51 L CB 1.545 43.598 42.059 -0.009 0.000 1.306 51 L HN -0.133 nan 8.230 nan 0.000 0.430 52 I N 2.616 122.976 120.570 -0.351 0.000 2.416 52 I HA 0.222 4.392 4.170 0.000 0.000 0.288 52 I C -0.005 175.911 176.117 -0.335 0.000 1.051 52 I CA -0.258 60.780 61.300 -0.437 0.000 1.375 52 I CB 1.358 38.747 38.000 -1.019 0.000 1.407 52 I HN 0.179 nan 8.210 nan 0.000 0.516 53 V N 6.743 126.581 119.914 -0.127 0.000 2.384 53 V HA 0.543 4.663 4.120 0.000 0.000 0.287 53 V C 0.129 176.223 176.094 -0.000 0.000 1.020 53 V CA -0.382 61.886 62.300 -0.052 0.000 0.850 53 V CB 1.641 33.446 31.823 -0.031 0.000 0.987 53 V HN 1.046 nan 8.190 nan 0.000 0.436 54 C N 3.941 123.266 119.300 0.041 0.000 3.332 54 C HA 0.800 5.261 4.460 0.000 0.000 0.329 54 C C -3.142 171.889 174.990 0.069 0.000 1.434 54 C CA -2.279 56.799 59.018 0.100 0.000 1.314 54 C CB 1.768 29.653 27.740 0.243 0.000 1.664 54 C HN 0.586 nan 8.230 nan 0.000 0.457 55 P HA 0.306 nan 4.420 nan 0.000 0.267 55 P C 0.412 177.743 177.300 0.052 0.000 1.200 55 P CA 0.983 64.127 63.100 0.073 0.000 0.772 55 P CB 0.213 31.977 31.700 0.108 0.000 0.855 56 G N 2.178 110.970 108.800 -0.014 0.000 2.491 56 G HA2 0.202 4.162 3.960 0.000 0.000 0.238 56 G HA3 0.202 4.162 3.960 0.000 0.000 0.238 56 G C -0.527 174.410 174.900 0.062 0.000 1.277 56 G CA -0.279 44.755 45.100 -0.110 0.000 0.851 56 G HN 0.229 nan 8.290 nan 0.000 0.573 57 F N -0.095 119.780 119.950 -0.126 0.000 2.406 57 F HA 0.486 5.013 4.527 0.000 0.000 0.327 57 F C 0.899 176.805 175.800 0.178 0.000 1.153 57 F CA -1.224 56.699 58.000 -0.128 0.000 1.218 57 F CB 0.875 39.414 39.000 -0.767 0.000 1.215 57 F HN 0.136 nan 8.300 nan 0.000 0.570 58 I N 1.845 122.748 120.570 0.555 0.000 2.439 58 I HA 0.186 4.356 4.170 0.000 0.000 0.285 58 I C -0.878 175.527 176.117 0.480 0.000 1.021 58 I CA -0.593 60.968 61.300 0.435 0.000 1.091 58 I CB 1.700 39.846 38.000 0.243 0.000 1.242 58 I HN 0.368 nan 8.210 nan 0.000 0.439 59 D N 7.356 127.925 120.400 0.281 0.000 2.392 59 D HA 0.293 4.933 4.640 0.000 0.000 0.228 59 D C 0.667 176.970 176.300 0.004 0.000 1.074 59 D CA -0.405 53.615 54.000 0.034 0.000 0.838 59 D CB 1.553 42.064 40.800 -0.480 0.000 1.067 59 D HN 0.606 nan 8.370 nan 0.000 0.511 60 I N 1.195 121.791 120.570 0.043 0.000 3.749 60 I HA 0.225 4.396 4.170 0.000 0.000 0.314 60 I C -0.014 176.117 176.117 0.024 0.000 1.278 60 I CA 0.074 61.364 61.300 -0.018 0.000 1.158 60 I CB -0.086 37.858 38.000 -0.093 0.000 1.018 60 I HN 0.288 nan 8.210 nan 0.000 0.435 61 H N 0.666 119.689 119.070 -0.078 0.000 2.750 61 H HA 0.569 5.125 4.556 0.000 0.000 0.261 61 H C -1.815 173.445 175.328 -0.114 0.000 1.387 61 H CA -0.562 55.435 56.048 -0.086 0.000 1.557 61 H CB 1.116 30.884 29.762 0.011 0.000 1.756 61 H HN 0.104 nan 8.280 nan 0.000 0.580 62 V N 4.074 123.977 119.914 -0.018 0.000 2.656 62 V HA 0.229 4.349 4.120 0.000 0.000 0.307 62 V C -0.354 175.631 176.094 -0.182 0.000 1.051 62 V CA -0.825 61.424 62.300 -0.084 0.000 0.893 62 V CB 1.931 33.670 31.823 -0.141 0.000 0.999 62 V HN 0.710 nan 8.190 nan 0.000 0.426 63 H N 5.507 124.612 119.070 0.058 0.000 2.623 63 H HA 0.402 4.958 4.556 0.000 0.000 0.299 63 H C 0.315 175.662 175.328 0.031 0.000 1.052 63 H CA -0.251 55.812 56.048 0.025 0.000 1.231 63 H CB 1.788 31.530 29.762 -0.033 0.000 1.389 63 H HN 0.507 nan 8.280 nan 0.000 0.469 64 L N 2.218 123.488 121.223 0.078 0.000 2.567 64 L HA 0.044 4.384 4.340 0.000 0.000 0.225 64 L C 0.779 177.669 176.870 0.033 0.000 1.119 64 L CA 0.098 54.965 54.840 0.045 0.000 0.871 64 L CB 0.144 42.202 42.059 -0.001 0.000 1.036 64 L HN 0.506 nan 8.230 nan 0.000 0.459 65 R N 0.326 120.849 120.500 0.037 0.000 3.878 65 R HA -0.180 4.160 4.340 0.000 0.000 0.330 65 R C -0.480 175.821 176.300 0.002 0.000 1.186 65 R CA 0.711 56.804 56.100 -0.013 0.000 0.885 65 R CB -2.504 27.740 30.300 -0.094 0.000 1.377 65 R HN 0.364 nan 8.270 nan 0.000 0.523 66 D N -0.080 120.352 120.400 0.054 0.000 2.602 66 D HA 0.341 4.982 4.640 0.000 0.000 0.245 66 D C -2.507 173.906 176.300 0.189 0.000 1.325 66 D CA -1.658 52.412 54.000 0.116 0.000 0.952 66 D CB 1.895 42.767 40.800 0.120 0.000 1.317 66 D HN -0.151 nan 8.370 nan 0.000 0.577 67 P HA 0.435 nan 4.420 nan 0.000 0.276 67 P C 0.711 178.018 177.300 0.013 0.000 1.252 67 P CA 0.270 63.385 63.100 0.025 0.000 0.802 67 P CB 1.432 33.023 31.700 -0.180 0.000 1.035 68 G N 0.638 109.443 108.800 0.007 0.000 2.278 68 G HA2 -0.184 3.777 3.960 0.000 0.000 0.210 68 G HA3 -0.184 3.777 3.960 0.000 0.000 0.210 68 G C 0.180 175.102 174.900 0.037 0.000 1.000 68 G CA -0.229 44.882 45.100 0.019 0.000 0.635 68 G HN 0.570 nan 8.290 nan 0.000 0.495 69 Q N 0.901 120.681 119.800 -0.034 0.000 2.632 69 Q HA 0.277 4.618 4.340 0.000 0.000 0.352 69 Q C 1.273 177.055 176.000 -0.363 0.000 0.821 69 Q CA 0.498 56.170 55.803 -0.219 0.000 1.060 69 Q CB 0.719 29.286 28.738 -0.286 0.000 1.429 69 Q HN 0.482 nan 8.270 nan 0.000 0.391 70 T N -2.909 111.588 114.554 -0.095 0.000 3.072 70 T HA -0.158 4.192 4.350 0.000 0.000 0.266 70 T C 1.561 176.252 174.700 -0.015 0.000 1.127 70 T CA 0.855 62.935 62.100 -0.033 0.000 1.107 70 T CB -0.470 68.438 68.868 0.066 0.000 0.910 70 T HN 0.579 nan 8.240 nan 0.000 0.513 71 Y N 1.383 121.697 120.300 0.025 0.000 2.509 71 Y HA 0.343 4.893 4.550 0.001 0.000 0.293 71 Y C 2.049 177.959 175.900 0.017 0.000 1.133 71 Y CA 0.000 58.113 58.100 0.020 0.000 1.283 71 Y CB -0.409 38.059 38.460 0.014 0.000 1.001 71 Y HN 0.115 nan 8.280 nan 0.000 0.555 72 K N -0.187 119.925 120.400 -0.480 0.000 2.284 72 K HA 0.134 4.455 4.320 0.000 0.000 0.198 72 K C -0.104 176.417 176.600 -0.131 0.000 1.048 72 K CA 0.815 56.929 56.287 -0.288 0.000 0.987 72 K CB 0.361 32.629 32.500 -0.388 0.000 0.800 72 K HN 0.198 nan 8.250 nan 0.000 0.486 73 E N 0.496 120.632 120.200 -0.107 0.000 2.405 73 E HA 0.055 4.405 4.350 0.000 0.000 0.283 73 E C -2.304 174.286 176.600 -0.015 0.000 1.140 73 E CA -0.489 55.898 56.400 -0.022 0.000 0.904 73 E CB 1.109 30.817 29.700 0.014 0.000 1.209 73 E HN 0.109 nan 8.360 nan 0.000 0.428 74 D N 1.505 121.912 120.400 0.012 0.000 2.636 74 D HA 0.351 4.991 4.640 0.000 0.000 0.275 74 D C 0.868 177.172 176.300 0.007 0.000 1.130 74 D CA -0.637 53.375 54.000 0.020 0.000 1.031 74 D CB 0.223 41.046 40.800 0.038 0.000 1.451 74 D HN 0.433 nan 8.370 nan 0.000 0.505 75 I N -0.186 120.384 120.570 -0.000 0.000 2.264 75 I HA -0.218 3.952 4.170 0.000 0.000 0.248 75 I C 2.324 178.420 176.117 -0.034 0.000 1.111 75 I CA 1.486 62.766 61.300 -0.034 0.000 1.382 75 I CB -0.162 37.794 38.000 -0.072 0.000 1.060 75 I HN 0.593 nan 8.210 nan 0.000 0.418 76 E N 0.898 121.088 120.200 -0.018 0.000 2.047 76 E HA -0.233 4.118 4.350 0.000 0.000 0.191 76 E C 2.299 178.896 176.600 -0.005 0.000 0.987 76 E CA 1.847 58.241 56.400 -0.011 0.000 0.799 76 E CB 0.025 29.726 29.700 0.002 0.000 0.752 76 E HN 0.525 nan 8.360 nan 0.000 0.449 77 S N -0.399 115.305 115.700 0.007 0.000 2.387 77 S HA -0.024 4.446 4.470 0.000 0.000 0.226 77 S C 2.197 176.795 174.600 -0.003 0.000 1.026 77 S CA 0.875 59.085 58.200 0.017 0.000 0.972 77 S CB -0.600 62.622 63.200 0.037 0.000 0.814 77 S HN 0.372 nan 8.310 nan 0.000 0.477 78 G N 1.219 110.004 108.800 -0.025 0.000 2.408 78 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 78 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 78 G C 1.571 176.393 174.900 -0.130 0.000 1.150 78 G CA 0.901 45.939 45.100 -0.103 0.000 0.776 78 G HN 0.578 nan 8.290 nan 0.000 0.542 79 S N 0.253 115.906 115.700 -0.079 0.000 2.382 79 S HA -0.067 4.404 4.470 0.000 0.000 0.228 79 S C 2.380 176.952 174.600 -0.047 0.000 1.027 79 S CA 0.905 59.068 58.200 -0.063 0.000 0.991 79 S CB -0.164 63.011 63.200 -0.041 0.000 0.823 79 S HN 0.396 nan 8.310 nan 0.000 0.469 80 R N 0.378 120.859 120.500 -0.031 0.000 2.070 80 R HA -0.080 4.260 4.340 0.000 0.000 0.233 80 R C 2.579 178.842 176.300 -0.061 0.000 1.137 80 R CA 1.607 57.694 56.100 -0.020 0.000 0.945 80 R CB -0.903 29.403 30.300 0.010 0.000 0.845 80 R HN 0.389 nan 8.270 nan 0.000 0.430 81 C N 0.301 119.567 119.300 -0.056 0.000 2.385 81 C HA -0.211 4.250 4.460 0.000 0.000 0.275 81 C C 2.969 177.911 174.990 -0.079 0.000 1.207 81 C CA 0.982 59.962 59.018 -0.063 0.000 1.760 81 C CB -1.164 26.538 27.740 -0.064 0.000 2.051 81 C HN 0.638 nan 8.230 nan 0.000 0.467 82 A N 0.817 123.584 122.820 -0.088 0.000 1.851 82 A HA -0.147 4.173 4.320 0.000 0.000 0.216 82 A C 2.349 179.980 177.584 0.077 0.000 1.195 82 A CA 2.837 54.883 52.037 0.015 0.000 0.622 82 A CB -1.071 17.905 19.000 -0.039 0.000 0.831 82 A HN 0.764 nan 8.150 nan 0.000 0.444 83 V N -2.474 117.416 119.914 -0.040 0.000 2.515 83 V HA 0.003 4.124 4.120 0.000 0.000 0.250 83 V C 2.484 178.339 176.094 -0.397 0.000 1.058 83 V CA 1.851 64.091 62.300 -0.100 0.000 1.064 83 V CB -1.418 30.399 31.823 -0.009 0.000 0.675 83 V HN 0.559 nan 8.190 nan 0.000 0.461 84 A N 1.120 123.567 122.820 -0.621 0.000 2.015 84 A HA 0.132 4.452 4.320 0.000 0.000 0.219 84 A C 2.219 179.395 177.584 -0.679 0.000 1.163 84 A CA 1.533 52.817 52.037 -1.255 0.000 0.646 84 A CB -1.175 17.327 19.000 -0.831 0.000 0.806 84 A HN 0.782 nan 8.150 nan 0.000 0.448 85 G N -2.153 106.482 108.800 -0.274 0.000 2.985 85 G HA2 0.361 4.321 3.960 0.000 0.000 0.209 85 G HA3 0.361 4.321 3.960 0.000 0.000 0.209 85 G C 1.126 175.893 174.900 -0.221 0.000 1.165 85 G CA 0.513 45.574 45.100 -0.064 0.000 0.776 85 G HN 1.590 nan 8.290 nan 0.000 0.541 86 G N -0.903 107.696 108.800 -0.335 0.000 2.175 86 G HA2 -0.255 3.706 3.960 0.000 0.000 0.244 86 G HA3 -0.255 3.706 3.960 0.000 0.000 0.244 86 G C 0.131 174.633 174.900 -0.663 0.000 0.982 86 G CA -0.174 44.552 45.100 -0.622 0.000 0.641 86 G HN 0.294 nan 8.290 nan 0.000 0.527 87 F N 1.837 121.723 119.950 -0.107 0.000 2.424 87 F HA 0.477 5.004 4.527 0.000 0.000 0.356 87 F C 1.832 177.602 175.800 -0.050 0.000 1.110 87 F CA 0.506 58.499 58.000 -0.011 0.000 1.161 87 F CB 1.554 40.569 39.000 0.024 0.000 1.115 87 F HN 0.078 nan 8.300 nan 0.000 0.507 88 T N -2.239 112.382 114.554 0.112 0.000 3.044 88 T HA 0.153 4.503 4.350 0.000 0.000 0.250 88 T C 0.523 175.272 174.700 0.082 0.000 1.081 88 T CA 0.158 62.297 62.100 0.065 0.000 1.040 88 T CB -0.020 68.858 68.868 0.017 0.000 0.962 88 T HN 0.452 nan 8.240 nan 0.000 0.506 89 T N 2.679 117.315 114.554 0.137 0.000 2.971 89 T HA 0.670 5.020 4.350 0.000 0.000 0.304 89 T C -0.818 173.936 174.700 0.090 0.000 1.038 89 T CA -0.862 61.291 62.100 0.088 0.000 1.007 89 T CB 1.772 70.685 68.868 0.075 0.000 1.055 89 T HN 0.498 nan 8.240 nan 0.000 0.451 90 I N -0.624 119.950 120.570 0.006 0.000 2.828 90 I HA 0.899 5.069 4.170 0.000 0.000 0.302 90 I C -1.256 174.820 176.117 -0.068 0.000 1.101 90 I CA -1.417 59.849 61.300 -0.057 0.000 1.031 90 I CB 2.131 40.048 38.000 -0.137 0.000 1.231 90 I HN 0.261 nan 8.210 nan 0.000 0.427 91 V N 3.742 123.605 119.914 -0.084 0.000 2.384 91 V HA 0.320 4.441 4.120 0.000 0.000 0.287 91 V C 0.269 176.292 176.094 -0.117 0.000 1.020 91 V CA -0.556 61.683 62.300 -0.102 0.000 0.850 91 V CB 1.115 32.872 31.823 -0.111 0.000 0.987 91 V HN 1.029 nan 8.190 nan 0.000 0.436 92 C N 5.760 124.987 119.300 -0.120 0.000 2.350 92 C HA 0.729 5.189 4.460 0.000 0.000 0.348 92 C C 0.225 175.127 174.990 -0.147 0.000 1.260 92 C CA -1.052 57.892 59.018 -0.123 0.000 1.966 92 C CB 0.344 28.034 27.740 -0.085 0.000 2.380 92 C HN 0.747 nan 8.230 nan 0.000 0.535 93 M N 4.441 123.922 119.600 -0.199 0.000 2.228 93 M HA 0.296 4.776 4.480 0.000 0.000 0.326 93 M C -1.348 174.913 176.300 -0.066 0.000 1.122 93 M CA -2.357 52.828 55.300 -0.191 0.000 1.161 93 M CB 0.442 32.818 32.600 -0.373 0.000 1.437 93 M HN 0.585 nan 8.290 nan 0.000 0.465 94 P HA 0.058 nan 4.420 nan 0.000 0.268 94 P C -0.094 177.235 177.300 0.048 0.000 1.329 94 P CA 0.309 63.412 63.100 0.005 0.000 0.899 94 P CB -0.286 31.406 31.700 -0.012 0.000 1.378 95 N N 0.452 119.205 118.700 0.088 0.000 2.623 95 N HA 0.003 4.743 4.740 0.000 0.000 0.263 95 N C 0.182 175.739 175.510 0.079 0.000 1.218 95 N CA 0.030 53.134 53.050 0.090 0.000 0.949 95 N CB -1.161 37.394 38.487 0.113 0.000 1.270 95 N HN 0.030 nan 8.380 nan 0.000 0.507 96 T N -1.958 112.635 114.554 0.065 0.000 2.698 96 T HA 0.175 4.525 4.350 0.000 0.000 0.295 96 T C 0.003 174.721 174.700 0.030 0.000 1.007 96 T CA -0.665 61.463 62.100 0.047 0.000 0.980 96 T CB 0.729 69.627 68.868 0.051 0.000 1.036 96 T HN 0.199 nan 8.240 nan 0.000 0.526 97 N N 1.890 120.600 118.700 0.016 0.000 2.540 97 N HA 0.415 5.156 4.740 0.000 0.000 0.275 97 N C -2.894 172.604 175.510 -0.020 0.000 1.053 97 N CA -2.015 51.039 53.050 0.006 0.000 0.876 97 N CB 1.407 39.903 38.487 0.014 0.000 1.284 97 N HN 0.403 nan 8.380 nan 0.000 0.518 98 P HA 0.281 nan 4.420 nan 0.000 0.272 98 P C -2.735 174.570 177.300 0.008 0.000 1.230 98 P CA -0.936 62.159 63.100 -0.009 0.000 0.788 98 P CB 0.183 31.872 31.700 -0.017 0.000 0.949 99 P HA 0.206 nan 4.420 nan 0.000 0.274 99 P C 0.077 177.400 177.300 0.039 0.000 1.256 99 P CA -0.192 62.929 63.100 0.035 0.000 0.795 99 P CB 0.570 32.295 31.700 0.042 0.000 1.038 100 I N 1.673 122.268 120.570 0.042 0.000 2.268 100 I HA 0.043 4.214 4.170 0.000 0.000 0.298 100 I C 0.565 176.722 176.117 0.066 0.000 1.185 100 I CA 0.462 61.788 61.300 0.044 0.000 1.548 100 I CB -0.846 37.165 38.000 0.019 0.000 1.492 100 I HN 0.313 nan 8.210 nan 0.000 0.711 101 D N 2.173 122.617 120.400 0.074 0.000 2.563 101 D HA 0.079 4.719 4.640 0.000 0.000 0.237 101 D C -0.136 176.219 176.300 0.092 0.000 1.282 101 D CA -0.327 53.733 54.000 0.099 0.000 0.816 101 D CB 0.061 40.916 40.800 0.092 0.000 1.066 101 D HN 0.511 nan 8.370 nan 0.000 0.501 102 N N -1.759 116.987 118.700 0.077 0.000 2.591 102 N HA 0.208 4.948 4.740 0.000 0.000 0.263 102 N C 0.625 176.174 175.510 0.064 0.000 1.308 102 N CA -0.233 52.859 53.050 0.070 0.000 0.837 102 N CB 1.148 39.667 38.487 0.054 0.000 1.548 102 N HN -0.194 nan 8.380 nan 0.000 0.493 103 T N -3.869 110.721 114.554 0.060 0.000 3.035 103 T HA -0.070 4.281 4.350 0.000 0.000 0.268 103 T C 1.222 175.953 174.700 0.052 0.000 1.109 103 T CA 1.588 63.720 62.100 0.052 0.000 1.119 103 T CB -0.763 68.133 68.868 0.047 0.000 0.900 103 T HN 0.547 nan 8.240 nan 0.000 0.503 104 T N 2.046 116.631 114.554 0.051 0.000 2.777 104 T HA -0.036 4.314 4.350 0.000 0.000 0.266 104 T C 2.115 176.862 174.700 0.078 0.000 1.040 104 T CA 1.279 63.412 62.100 0.055 0.000 1.141 104 T CB -0.508 68.382 68.868 0.038 0.000 0.868 104 T HN 0.297 nan 8.240 nan 0.000 0.444 105 V N 1.359 121.313 119.914 0.067 0.000 2.358 105 V HA -0.136 3.984 4.120 0.000 0.000 0.246 105 V C 2.670 178.837 176.094 0.121 0.000 1.047 105 V CA 1.178 63.532 62.300 0.090 0.000 1.035 105 V CB -0.840 31.015 31.823 0.055 0.000 0.658 105 V HN 0.306 nan 8.190 nan 0.000 0.452 106 V N 0.977 120.935 119.914 0.074 0.000 2.255 106 V HA -0.328 3.792 4.120 0.000 0.000 0.247 106 V C 2.412 178.533 176.094 0.045 0.000 1.051 106 V CA 2.551 64.878 62.300 0.044 0.000 1.018 106 V CB -0.985 30.852 31.823 0.022 0.000 0.641 106 V HN 0.718 nan 8.190 nan 0.000 0.445 107 N N -0.577 118.157 118.700 0.057 0.000 2.149 107 N HA -0.264 4.476 4.740 0.000 0.000 0.188 107 N C 2.070 177.620 175.510 0.066 0.000 1.019 107 N CA 1.977 55.056 53.050 0.048 0.000 0.857 107 N CB -0.214 38.304 38.487 0.052 0.000 0.997 107 N HN 0.612 nan 8.380 nan 0.000 0.426 108 Y N 1.694 121.993 120.300 -0.002 0.000 2.114 108 Y HA -0.169 4.381 4.550 0.000 0.000 0.282 108 Y C 2.307 178.203 175.900 -0.007 0.000 1.165 108 Y CA 1.658 59.758 58.100 -0.001 0.000 1.148 108 Y CB -0.495 37.966 38.460 0.002 0.000 0.972 108 Y HN 0.048 nan 8.280 nan 0.000 0.504 109 I N -0.302 120.218 120.570 -0.084 0.000 2.179 109 I HA -0.342 3.828 4.170 0.000 0.000 0.242 109 I C 2.404 178.419 176.117 -0.171 0.000 1.088 109 I CA 1.410 62.607 61.300 -0.171 0.000 1.357 109 I CB -0.436 37.547 38.000 -0.028 0.000 1.051 109 I HN 0.269 nan 8.210 nan 0.000 0.409 110 L N -0.204 120.959 121.223 -0.101 0.000 2.046 110 L HA -0.225 4.115 4.340 0.000 0.000 0.208 110 L C 2.724 179.536 176.870 -0.097 0.000 1.077 110 L CA 1.140 55.931 54.840 -0.082 0.000 0.747 110 L CB -0.650 41.380 42.059 -0.049 0.000 0.896 110 L HN 0.323 nan 8.230 nan 0.000 0.432 111 Q N 0.047 119.781 119.800 -0.110 0.000 2.079 111 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 111 Q C 2.243 178.155 176.000 -0.147 0.000 0.974 111 Q CA 1.115 56.855 55.803 -0.104 0.000 0.840 111 Q CB -0.188 28.506 28.738 -0.073 0.000 0.898 111 Q HN 0.351 nan 8.270 nan 0.000 0.430 112 K N 0.472 120.715 120.400 -0.261 0.000 2.032 112 K HA -0.089 4.231 4.320 0.000 0.000 0.209 112 K C 2.154 178.662 176.600 -0.153 0.000 1.048 112 K CA 1.143 57.276 56.287 -0.257 0.000 0.927 112 K CB -0.746 31.501 32.500 -0.421 0.000 0.712 112 K HN 0.105 nan 8.250 nan 0.000 0.441 113 S N 0.903 116.520 115.700 -0.138 0.000 2.370 113 S HA -0.146 4.324 4.470 0.000 0.000 0.226 113 S C 1.859 176.419 174.600 -0.066 0.000 1.033 113 S CA 1.498 59.644 58.200 -0.090 0.000 1.011 113 S CB 0.035 63.187 63.200 -0.080 0.000 0.852 113 S HN 0.268 nan 8.310 nan 0.000 0.457 114 K N 0.816 121.176 120.400 -0.066 0.000 2.097 114 K HA -0.050 4.270 4.320 0.000 0.000 0.205 114 K C 2.557 179.134 176.600 -0.038 0.000 1.050 114 K CA 1.565 57.825 56.287 -0.045 0.000 0.938 114 K CB -0.247 32.228 32.500 -0.041 0.000 0.718 114 K HN 0.578 nan 8.250 nan 0.000 0.442 115 S N 0.295 115.966 115.700 -0.048 0.000 2.387 115 S HA -0.077 4.394 4.470 0.000 0.000 0.226 115 S C 2.113 176.695 174.600 -0.029 0.000 1.026 115 S CA 0.868 59.046 58.200 -0.035 0.000 0.972 115 S CB -0.422 62.755 63.200 -0.039 0.000 0.814 115 S HN -0.002 nan 8.310 nan 0.000 0.477 116 V N 1.879 121.770 119.914 -0.038 0.000 2.379 116 V HA 0.158 4.279 4.120 0.000 0.000 0.245 116 V C 2.007 178.092 176.094 -0.015 0.000 1.044 116 V CA 1.195 63.479 62.300 -0.026 0.000 1.036 116 V CB -1.811 29.990 31.823 -0.035 0.000 0.664 116 V HN 0.818 nan 8.190 nan 0.000 0.453 117 G N -0.326 108.463 108.800 -0.019 0.000 2.272 117 G HA2 -0.255 3.706 3.960 0.000 0.000 0.280 117 G HA3 -0.255 3.706 3.960 0.000 0.000 0.280 117 G C 0.222 175.121 174.900 -0.001 0.000 1.067 117 G CA 0.917 46.011 45.100 -0.010 0.000 0.902 117 G HN 0.424 nan 8.290 nan 0.000 0.500 118 L N -1.091 120.131 121.223 -0.002 0.000 3.277 118 L HA 0.377 4.717 4.340 0.000 0.000 0.178 118 L C 2.152 179.025 176.870 0.006 0.000 1.384 118 L CA 0.293 55.138 54.840 0.009 0.000 1.254 118 L CB -0.669 41.397 42.059 0.011 0.000 1.593 118 L HN 0.528 nan 8.230 nan 0.000 0.748 119 C N -0.066 119.234 119.300 0.001 0.000 2.443 119 C HA 0.500 4.961 4.460 0.000 0.000 0.369 119 C C 0.626 175.612 174.990 -0.007 0.000 1.241 119 C CA -1.058 57.965 59.018 0.007 0.000 2.413 119 C CB 0.720 28.472 27.740 0.019 0.000 2.451 119 C HN 0.476 nan 8.230 nan 0.000 0.595 120 R N 1.086 121.585 120.500 -0.002 0.000 2.347 120 R HA 0.476 4.816 4.340 0.000 0.000 0.304 120 R C -1.183 175.102 176.300 -0.026 0.000 1.072 120 R CA -0.108 55.983 56.100 -0.015 0.000 0.980 120 R CB 0.341 30.638 30.300 -0.006 0.000 0.986 120 R HN 0.761 nan 8.270 nan 0.000 0.448 121 V N 7.510 127.398 119.914 -0.043 0.000 2.347 121 V HA 0.274 4.395 4.120 0.000 0.000 0.280 121 V C -0.006 176.050 176.094 -0.064 0.000 1.021 121 V CA -0.642 61.623 62.300 -0.059 0.000 0.847 121 V CB 1.310 33.091 31.823 -0.070 0.000 0.990 121 V HN 0.664 nan 8.190 nan 0.000 0.444 122 L N 8.543 129.724 121.223 -0.071 0.000 2.265 122 L HA 0.502 4.842 4.340 0.000 0.000 0.289 122 L C -2.157 174.648 176.870 -0.108 0.000 1.033 122 L CA -1.649 53.140 54.840 -0.085 0.000 0.814 122 L CB 1.989 43.998 42.059 -0.083 0.000 1.203 122 L HN 0.410 nan 8.230 nan 0.000 0.423 123 P HA 0.226 nan 4.420 nan 0.000 0.276 123 P C -0.687 176.492 177.300 -0.202 0.000 1.252 123 P CA -0.321 62.703 63.100 -0.127 0.000 0.802 123 P CB 1.319 32.963 31.700 -0.093 0.000 1.035 124 T N -2.243 112.174 114.554 -0.228 0.000 2.932 124 T HA 0.710 5.061 4.350 0.000 0.000 0.289 124 T C 0.353 174.865 174.700 -0.313 0.000 1.039 124 T CA -0.841 61.044 62.100 -0.359 0.000 1.024 124 T CB 1.396 70.070 68.868 -0.324 0.000 1.090 124 T HN 0.461 nan 8.240 nan 0.000 0.496 125 G N 0.731 109.224 108.800 -0.510 0.000 2.462 125 G HA2 0.554 4.515 3.960 0.000 0.000 0.319 125 G HA3 0.554 4.515 3.960 0.000 0.000 0.319 125 G C 0.267 175.199 174.900 0.053 0.000 1.171 125 G CA -0.569 44.466 45.100 -0.109 0.000 0.920 125 G HN 1.101 nan 8.290 nan 0.000 0.499 126 T N -1.252 113.394 114.554 0.152 0.000 2.856 126 T HA 0.188 4.538 4.350 0.000 0.000 0.306 126 T C 1.472 176.318 174.700 0.244 0.000 1.062 126 T CA -0.388 61.807 62.100 0.157 0.000 1.083 126 T CB 0.962 69.906 68.868 0.126 0.000 0.984 126 T HN 0.250 nan 8.240 nan 0.000 0.542 127 I N 1.064 121.762 120.570 0.214 0.000 2.406 127 I HA 0.051 4.221 4.170 0.000 0.000 0.249 127 I C 1.486 177.790 176.117 0.312 0.000 1.122 127 I CA 0.722 62.222 61.300 0.334 0.000 1.431 127 I CB -0.201 37.953 38.000 0.256 0.000 1.087 127 I HN 0.885 nan 8.210 nan 0.000 0.424 128 T N -1.625 113.038 114.554 0.181 0.000 2.924 128 T HA 0.399 4.750 4.350 0.000 0.000 0.291 128 T C -0.374 174.387 174.700 0.102 0.000 1.045 128 T CA -1.059 61.113 62.100 0.120 0.000 1.015 128 T CB 1.659 70.573 68.868 0.077 0.000 1.103 128 T HN -0.063 nan 8.240 nan 0.000 0.496 129 K N 0.739 121.184 120.400 0.075 0.000 2.448 129 K HA 0.378 4.699 4.320 0.000 0.000 0.278 129 K C 1.412 178.044 176.600 0.054 0.000 1.009 129 K CA 0.631 56.956 56.287 0.063 0.000 0.995 129 K CB -0.013 32.514 32.500 0.045 0.000 0.917 129 K HN 1.109 nan 8.250 nan 0.000 0.481 130 G N 2.862 111.693 108.800 0.053 0.000 2.186 130 G HA2 -0.416 3.545 3.960 0.000 0.000 0.266 130 G HA3 -0.416 3.545 3.960 0.000 0.000 0.266 130 G C 0.292 175.219 174.900 0.046 0.000 0.982 130 G CA 0.685 45.812 45.100 0.044 0.000 0.670 130 G HN 0.826 nan 8.290 nan 0.000 0.533 131 R N -2.198 118.337 120.500 0.058 0.000 3.758 131 R HA -0.208 4.132 4.340 0.000 0.000 0.299 131 R C 1.455 177.782 176.300 0.046 0.000 1.182 131 R CA 1.408 57.542 56.100 0.058 0.000 0.809 131 R CB -0.924 29.408 30.300 0.054 0.000 1.249 131 R HN 0.363 nan 8.270 nan 0.000 0.497 132 K N -0.328 120.097 120.400 0.041 0.000 2.365 132 K HA 0.068 4.389 4.320 0.000 0.000 0.197 132 K C 1.509 178.127 176.600 0.031 0.000 1.042 132 K CA 1.282 57.588 56.287 0.032 0.000 0.987 132 K CB 0.228 32.744 32.500 0.027 0.000 0.779 132 K HN 0.561 nan 8.250 nan 0.000 0.484 133 G N 1.260 110.082 108.800 0.038 0.000 2.141 133 G HA2 -0.299 3.661 3.960 0.000 0.000 0.231 133 G HA3 -0.299 3.661 3.960 0.000 0.000 0.231 133 G C 0.805 175.721 174.900 0.026 0.000 0.984 133 G CA 0.652 45.774 45.100 0.036 0.000 0.660 133 G HN 0.389 nan 8.290 nan 0.000 0.525 134 K N -0.575 119.838 120.400 0.022 0.000 2.367 134 K HA 0.246 4.566 4.320 0.000 0.000 0.198 134 K C 0.612 177.214 176.600 0.005 0.000 1.132 134 K CA 0.169 56.463 56.287 0.012 0.000 0.941 134 K CB 0.971 33.478 32.500 0.011 0.000 1.052 134 K HN 0.322 nan 8.250 nan 0.000 0.507 135 E N 1.643 121.848 120.200 0.008 0.000 2.216 135 E HA 0.235 4.585 4.350 0.000 0.000 0.260 135 E C -1.296 175.300 176.600 -0.006 0.000 0.880 135 E CA -0.469 55.928 56.400 -0.005 0.000 0.765 135 E CB 1.925 31.626 29.700 0.001 0.000 1.174 135 E HN 0.084 nan 8.360 nan 0.000 0.417 136 I N 3.057 123.598 120.570 -0.048 0.000 2.775 136 I HA 0.038 4.209 4.170 0.000 0.000 0.290 136 I C 0.210 176.293 176.117 -0.057 0.000 1.203 136 I CA 0.182 61.426 61.300 -0.094 0.000 1.433 136 I CB 0.509 38.361 38.000 -0.246 0.000 1.354 136 I HN 0.608 nan 8.210 nan 0.000 0.579 137 A N 5.687 128.535 122.820 0.046 0.000 2.280 137 A HA 0.117 4.437 4.320 0.000 0.000 0.268 137 A C -0.151 177.477 177.584 0.074 0.000 1.111 137 A CA -0.441 51.672 52.037 0.126 0.000 0.814 137 A CB 0.239 19.395 19.000 0.261 0.000 1.093 137 A HN 0.778 nan 8.150 nan 0.000 0.498 138 D N 0.426 120.895 120.400 0.115 0.000 2.483 138 D HA 0.228 4.868 4.640 0.000 0.000 0.220 138 D C 0.239 176.649 176.300 0.184 0.000 1.173 138 D CA -0.182 53.879 54.000 0.101 0.000 0.964 138 D CB -0.457 40.406 40.800 0.104 0.000 1.046 138 D HN 0.282 nan 8.370 nan 0.000 0.517 139 F N 1.928 121.740 119.950 -0.230 0.000 2.234 139 F HA -0.113 4.415 4.527 0.000 0.000 0.299 139 F C 1.870 177.622 175.800 -0.080 0.000 1.087 139 F CA 0.455 58.153 58.000 -0.503 0.000 1.340 139 F CB -1.190 37.337 39.000 -0.789 0.000 1.031 139 F HN 0.472 nan 8.300 nan 0.000 0.500 140 Y N 0.655 121.014 120.300 0.099 0.000 2.114 140 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 140 Y C 2.567 178.531 175.900 0.106 0.000 1.143 140 Y CA 2.118 60.273 58.100 0.092 0.000 1.135 140 Y CB -0.519 37.966 38.460 0.042 0.000 0.980 140 Y HN -0.085 nan 8.280 nan 0.000 0.499 141 S N 0.531 116.327 115.700 0.160 0.000 2.383 141 S HA -0.142 4.328 4.470 0.000 0.000 0.227 141 S C 1.981 176.600 174.600 0.032 0.000 1.026 141 S CA 1.491 59.734 58.200 0.072 0.000 0.981 141 S CB -0.436 62.854 63.200 0.150 0.000 0.818 141 S HN 0.446 nan 8.310 nan 0.000 0.472 142 L N 1.069 122.368 121.223 0.126 0.000 2.095 142 L HA -0.018 4.322 4.340 0.000 0.000 0.204 142 L C 2.529 179.483 176.870 0.140 0.000 1.080 142 L CA 1.073 56.020 54.840 0.178 0.000 0.759 142 L CB -0.375 41.899 42.059 0.358 0.000 0.914 142 L HN 0.260 nan 8.230 nan 0.000 0.439 143 K N 0.167 120.682 120.400 0.191 0.000 2.026 143 K HA -0.197 4.124 4.320 0.000 0.000 0.208 143 K C 2.012 178.572 176.600 -0.067 0.000 1.048 143 K CA 1.265 57.599 56.287 0.078 0.000 0.929 143 K CB 0.097 32.660 32.500 0.105 0.000 0.713 143 K HN 0.099 nan 8.250 nan 0.000 0.439 144 E N 0.333 120.421 120.200 -0.188 0.000 2.160 144 E HA -0.182 4.169 4.350 0.000 0.000 0.195 144 E C 1.804 178.348 176.600 -0.093 0.000 0.991 144 E CA 1.296 57.575 56.400 -0.202 0.000 0.810 144 E CB -0.223 29.272 29.700 -0.341 0.000 0.742 144 E HN 0.478 nan 8.360 nan 0.000 0.466 145 A N -0.506 122.280 122.820 -0.056 0.000 2.119 145 A HA 0.189 4.509 4.320 0.000 0.000 0.216 145 A C 1.733 179.296 177.584 -0.034 0.000 1.152 145 A CA 1.517 53.538 52.037 -0.027 0.000 0.708 145 A CB 0.082 19.082 19.000 0.000 0.000 0.805 145 A HN 0.322 nan 8.150 nan 0.000 0.460 146 G N -2.796 105.975 108.800 -0.048 0.000 2.321 146 G HA2 -0.118 3.842 3.960 0.000 0.000 0.174 146 G HA3 -0.118 3.842 3.960 0.000 0.000 0.174 146 G C 0.042 174.882 174.900 -0.099 0.000 1.008 146 G CA -0.242 44.821 45.100 -0.063 0.000 0.739 146 G HN 0.444 nan 8.290 nan 0.000 0.502 147 C N 1.492 120.718 119.300 -0.124 0.000 2.653 147 C HA 0.427 4.887 4.460 0.000 0.000 0.421 147 C C 2.214 177.027 174.990 -0.294 0.000 1.334 147 C CA 0.545 59.406 59.018 -0.261 0.000 1.885 147 C CB 0.694 28.199 27.740 -0.391 0.000 2.645 147 C HN 0.909 nan 8.230 nan 0.000 0.601 148 V N 0.627 120.339 119.914 -0.336 0.000 3.643 148 V HA 0.593 4.713 4.120 0.000 0.000 0.280 148 V C 0.601 176.502 176.094 -0.323 0.000 1.351 148 V CA 0.866 63.013 62.300 -0.255 0.000 1.073 148 V CB -0.852 30.869 31.823 -0.170 0.000 0.863 148 V HN 1.098 nan 8.190 nan 0.000 0.436 149 A N -0.366 122.112 122.820 -0.570 0.000 2.564 149 A HA 0.846 5.166 4.320 0.000 0.000 0.291 149 A C -1.860 175.108 177.584 -1.027 0.000 1.102 149 A CA -0.547 51.159 52.037 -0.551 0.000 0.660 149 A CB 1.171 19.968 19.000 -0.338 0.000 1.283 149 A HN 0.262 nan 8.150 nan 0.000 0.430 150 F N -0.212 119.561 119.950 -0.296 0.000 2.556 150 F HA 0.803 5.330 4.527 0.000 0.000 0.314 150 F C 0.398 176.074 175.800 -0.206 0.000 1.106 150 F CA -0.134 57.646 58.000 -0.368 0.000 0.911 150 F CB 2.794 41.291 39.000 -0.838 0.000 1.190 150 F HN 0.698 nan 8.300 nan 0.000 0.448 151 T N 0.435 114.983 114.554 -0.010 0.000 2.885 151 T HA 0.275 4.625 4.350 0.000 0.000 0.322 151 T C -0.802 173.923 174.700 0.042 0.000 1.387 151 T CA -0.543 61.562 62.100 0.008 0.000 1.041 151 T CB 1.494 70.329 68.868 -0.056 0.000 1.287 151 T HN 0.526 nan 8.240 nan 0.000 0.491 152 D N 1.547 121.981 120.400 0.058 0.000 2.340 152 D HA 0.159 4.800 4.640 0.000 0.000 0.217 152 D C 0.286 176.617 176.300 0.052 0.000 1.081 152 D CA 0.007 54.045 54.000 0.062 0.000 0.842 152 D CB 0.072 40.914 40.800 0.070 0.000 0.934 152 D HN 0.619 nan 8.370 nan 0.000 0.511 153 D N 0.036 120.461 120.400 0.041 0.000 3.041 153 D HA -0.052 4.588 4.640 0.000 0.000 0.207 153 D C 1.471 177.832 176.300 0.102 0.000 1.077 153 D CA 1.960 55.998 54.000 0.064 0.000 0.782 153 D CB 0.471 41.297 40.800 0.043 0.000 1.169 153 D HN 0.347 nan 8.370 nan 0.000 0.517 154 G N 2.396 111.257 108.800 0.103 0.000 3.642 154 G HA2 -0.180 3.781 3.960 0.000 0.000 0.205 154 G HA3 -0.180 3.781 3.960 0.000 0.000 0.205 154 G C -0.145 174.765 174.900 0.017 0.000 1.526 154 G CA 0.597 45.727 45.100 0.050 0.000 1.097 154 G HN 1.625 nan 8.290 nan 0.000 0.596 155 S N 1.124 116.838 115.700 0.024 0.000 2.750 155 S HA 0.686 5.156 4.470 0.000 0.000 0.276 155 S C -2.956 171.660 174.600 0.027 0.000 1.165 155 S CA -0.737 57.471 58.200 0.013 0.000 1.047 155 S CB 3.130 66.339 63.200 0.015 0.000 1.056 155 S HN 0.422 nan 8.310 nan 0.000 0.481 156 P HA 0.098 nan 4.420 nan 0.000 0.269 156 P C -0.428 176.907 177.300 0.059 0.000 1.211 156 P CA -0.407 62.727 63.100 0.056 0.000 0.781 156 P CB 0.395 32.150 31.700 0.093 0.000 0.877 157 V N 4.040 123.993 119.914 0.065 0.000 2.479 157 V HA -0.025 4.095 4.120 0.000 0.000 0.281 157 V C 1.559 177.684 176.094 0.051 0.000 1.031 157 V CA 0.598 62.932 62.300 0.057 0.000 1.038 157 V CB 0.192 32.051 31.823 0.061 0.000 0.981 157 V HN 0.556 nan 8.190 nan 0.000 0.478 158 M N 1.484 121.110 119.600 0.043 0.000 2.394 158 M HA 0.126 4.607 4.480 0.000 0.000 0.266 158 M C 0.828 177.146 176.300 0.030 0.000 1.098 158 M CA 0.711 56.033 55.300 0.037 0.000 1.149 158 M CB -0.319 32.300 32.600 0.031 0.000 1.369 158 M HN 0.649 nan 8.290 nan 0.000 0.450 159 D N 0.960 121.376 120.400 0.027 0.000 2.347 159 D HA 0.168 4.808 4.640 0.000 0.000 0.235 159 D C 0.529 176.841 176.300 0.019 0.000 1.149 159 D CA 0.127 54.139 54.000 0.020 0.000 0.850 159 D CB 1.354 42.164 40.800 0.016 0.000 1.061 159 D HN -0.025 nan 8.370 nan 0.000 0.487 160 S N 1.957 117.667 115.700 0.017 0.000 2.383 160 S HA -0.200 4.270 4.470 0.000 0.000 0.229 160 S C 2.041 176.647 174.600 0.009 0.000 1.030 160 S CA 1.508 59.716 58.200 0.014 0.000 1.002 160 S CB -0.036 63.172 63.200 0.013 0.000 0.829 160 S HN 0.724 nan 8.310 nan 0.000 0.467 161 S N 1.312 117.015 115.700 0.006 0.000 2.368 161 S HA -0.066 4.405 4.470 0.000 0.000 0.224 161 S C 1.886 176.482 174.600 -0.006 0.000 1.029 161 S CA 1.192 59.391 58.200 -0.002 0.000 0.988 161 S CB -0.721 62.477 63.200 -0.004 0.000 0.838 161 S HN 0.275 nan 8.310 nan 0.000 0.462 162 V N 1.853 121.768 119.914 0.001 0.000 2.255 162 V HA -0.179 3.942 4.120 0.000 0.000 0.247 162 V C 2.699 178.802 176.094 0.015 0.000 1.051 162 V CA 2.355 64.657 62.300 0.003 0.000 1.018 162 V CB -0.865 30.968 31.823 0.017 0.000 0.641 162 V HN 0.534 nan 8.190 nan 0.000 0.445 163 M N 0.058 119.675 119.600 0.027 0.000 2.108 163 M HA -0.169 4.311 4.480 0.000 0.000 0.261 163 M C 2.187 178.502 176.300 0.026 0.000 1.066 163 M CA 1.871 57.194 55.300 0.038 0.000 1.107 163 M CB -0.747 31.872 32.600 0.032 0.000 1.356 163 M HN 0.191 nan 8.290 nan 0.000 0.406 164 R N -0.219 120.287 120.500 0.009 0.000 2.080 164 R HA -0.190 4.150 4.340 0.000 0.000 0.236 164 R C 2.093 178.388 176.300 -0.009 0.000 1.137 164 R CA 2.103 58.203 56.100 0.001 0.000 0.943 164 R CB -0.167 30.131 30.300 -0.004 0.000 0.846 164 R HN 0.374 nan 8.270 nan 0.000 0.431 165 K N -0.203 120.180 120.400 -0.028 0.000 2.097 165 K HA -0.073 4.247 4.320 0.000 0.000 0.206 165 K C 2.086 178.630 176.600 -0.093 0.000 1.049 165 K CA 1.303 57.549 56.287 -0.069 0.000 0.933 165 K CB -0.141 32.302 32.500 -0.095 0.000 0.717 165 K HN 0.239 nan 8.250 nan 0.000 0.442 166 A N 1.383 124.179 122.820 -0.040 0.000 1.883 166 A HA -0.170 4.151 4.320 0.000 0.000 0.217 166 A C 2.127 179.797 177.584 0.143 0.000 1.186 166 A CA 1.424 53.500 52.037 0.065 0.000 0.624 166 A CB -0.744 18.385 19.000 0.216 0.000 0.822 166 A HN 0.176 nan 8.150 nan 0.000 0.444 167 L N -0.734 120.544 121.223 0.091 0.000 2.131 167 L HA -0.203 4.138 4.340 0.000 0.000 0.210 167 L C 2.583 179.492 176.870 0.064 0.000 1.092 167 L CA 1.486 56.377 54.840 0.086 0.000 0.759 167 L CB -0.523 41.567 42.059 0.052 0.000 0.903 167 L HN 0.489 nan 8.230 nan 0.000 0.435 168 E N 0.053 120.266 120.200 0.022 0.000 2.031 168 E HA -0.239 4.111 4.350 0.000 0.000 0.193 168 E C 2.346 178.952 176.600 0.010 0.000 0.994 168 E CA 1.105 57.508 56.400 0.005 0.000 0.800 168 E CB -0.152 29.532 29.700 -0.026 0.000 0.752 168 E HN 0.412 nan 8.360 nan 0.000 0.447 169 L N 0.478 121.683 121.223 -0.030 0.000 2.046 169 L HA -0.192 4.149 4.340 0.000 0.000 0.208 169 L C 2.535 179.483 176.870 0.129 0.000 1.077 169 L CA 1.072 55.894 54.840 -0.029 0.000 0.747 169 L CB -0.457 41.430 42.059 -0.286 0.000 0.896 169 L HN 0.177 nan 8.230 nan 0.000 0.432 170 A N -0.055 122.895 122.820 0.216 0.000 1.902 170 A HA -0.236 4.085 4.320 0.000 0.000 0.217 170 A C 2.486 180.169 177.584 0.165 0.000 1.181 170 A CA 2.002 54.188 52.037 0.248 0.000 0.623 170 A CB -0.663 18.486 19.000 0.248 0.000 0.818 170 A HN 0.583 nan 8.150 nan 0.000 0.443 171 S N -0.334 115.438 115.700 0.121 0.000 2.368 171 S HA -0.286 4.184 4.470 0.000 0.000 0.225 171 S C 1.958 176.609 174.600 0.084 0.000 1.030 171 S CA 1.554 59.811 58.200 0.094 0.000 0.999 171 S CB -0.630 62.610 63.200 0.067 0.000 0.844 171 S HN 0.673 nan 8.310 nan 0.000 0.459 172 Q N 0.750 120.598 119.800 0.078 0.000 2.124 172 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 172 Q C 2.130 178.190 176.000 0.100 0.000 0.977 172 Q CA 1.515 57.361 55.803 0.073 0.000 0.850 172 Q CB -0.394 28.378 28.738 0.056 0.000 0.901 172 Q HN 0.577 nan 8.270 nan 0.000 0.429 173 L N -1.295 120.008 121.223 0.132 0.000 2.509 173 L HA 0.160 4.501 4.340 0.000 0.000 0.222 173 L C 1.100 178.045 176.870 0.125 0.000 1.123 173 L CA 0.323 55.253 54.840 0.150 0.000 0.856 173 L CB 0.040 42.222 42.059 0.205 0.000 0.985 173 L HN 0.383 nan 8.230 nan 0.000 0.456 174 G N 1.250 110.120 108.800 0.116 0.000 2.198 174 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 174 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 174 G C 0.080 175.046 174.900 0.110 0.000 1.042 174 G CA 0.332 45.493 45.100 0.102 0.000 0.791 174 G HN 0.291 nan 8.290 nan 0.000 0.502 175 V N -3.447 116.547 119.914 0.134 0.000 3.001 175 V HA 0.992 5.112 4.120 0.000 0.000 0.314 175 V C -2.200 173.952 176.094 0.097 0.000 1.099 175 V CA -2.468 59.895 62.300 0.106 0.000 0.989 175 V CB 2.383 34.271 31.823 0.107 0.000 1.040 175 V HN 0.121 nan 8.190 nan 0.000 0.434 176 P HA 0.459 nan 4.420 nan 0.000 0.279 176 P C -1.041 176.205 177.300 -0.090 0.000 1.252 176 P CA -0.371 62.622 63.100 -0.179 0.000 0.811 176 P CB 1.026 32.427 31.700 -0.498 0.000 1.035 177 I N 2.361 122.886 120.570 -0.075 0.000 2.336 177 I HA 0.325 4.495 4.170 0.000 0.000 0.292 177 I C 0.775 176.861 176.117 -0.052 0.000 0.991 177 I CA -0.602 60.692 61.300 -0.010 0.000 1.227 177 I CB 0.410 38.447 38.000 0.061 0.000 1.366 177 I HN 0.281 nan 8.210 nan 0.000 0.466 178 M N 5.362 124.937 119.600 -0.043 0.000 2.300 178 M HA 0.387 4.868 4.480 0.000 0.000 0.348 178 M C -0.716 175.584 176.300 0.000 0.000 1.151 178 M CA -0.221 55.070 55.300 -0.014 0.000 1.046 178 M CB 1.611 34.176 32.600 -0.058 0.000 1.647 178 M HN 0.402 nan 8.290 nan 0.000 0.451 179 D N -0.079 120.333 120.400 0.020 0.000 2.661 179 D HA 0.284 4.925 4.640 0.000 0.000 0.228 179 D C -0.626 175.752 176.300 0.130 0.000 1.210 179 D CA 0.191 54.227 54.000 0.059 0.000 0.826 179 D CB 1.109 41.946 40.800 0.062 0.000 1.542 179 D HN 0.773 nan 8.370 nan 0.000 0.447 180 H N 0.957 120.041 119.070 0.024 0.000 3.030 180 H HA -0.160 4.396 4.556 0.001 0.000 0.324 180 H C -1.658 173.724 175.328 0.090 0.000 1.323 180 H CA 0.571 56.649 56.048 0.050 0.000 1.207 180 H CB -1.113 28.680 29.762 0.052 0.000 1.442 180 H HN 0.392 nan 8.280 nan 0.000 0.443 181 C N 2.194 121.456 119.300 -0.063 0.000 2.379 181 C HA 0.372 4.833 4.460 0.000 0.000 0.323 181 C C 0.902 175.840 174.990 -0.087 0.000 1.262 181 C CA -0.347 58.652 59.018 -0.031 0.000 1.581 181 C CB 1.091 28.932 27.740 0.168 0.000 2.221 181 C HN 0.614 nan 8.230 nan 0.000 0.497 182 E N 2.770 122.874 120.200 -0.160 0.000 2.651 182 E HA 0.023 4.373 4.350 0.000 0.000 0.213 182 E C 0.355 176.895 176.600 -0.100 0.000 1.028 182 E CA 0.065 56.384 56.400 -0.135 0.000 1.183 182 E CB 0.349 29.937 29.700 -0.187 0.000 1.188 182 E HN 0.835 nan 8.360 nan 0.000 0.444 183 D N 1.727 122.091 120.400 -0.061 0.000 2.228 183 D HA -0.207 4.433 4.640 0.000 0.000 0.203 183 D C 1.211 177.458 176.300 -0.088 0.000 0.988 183 D CA 1.237 55.168 54.000 -0.115 0.000 0.864 183 D CB 0.286 40.908 40.800 -0.297 0.000 0.928 183 D HN 0.011 nan 8.370 nan 0.000 0.469 184 D N -0.135 120.232 120.400 -0.053 0.000 2.178 184 D HA -0.112 4.528 4.640 0.000 0.000 0.201 184 D C 1.899 178.171 176.300 -0.047 0.000 0.980 184 D CA 0.619 54.598 54.000 -0.035 0.000 0.842 184 D CB -0.056 40.735 40.800 -0.015 0.000 0.948 184 D HN 0.318 nan 8.370 nan 0.000 0.472 185 K N -0.195 120.166 120.400 -0.066 0.000 2.107 185 K HA -0.137 4.183 4.320 0.000 0.000 0.211 185 K C 1.621 178.158 176.600 -0.106 0.000 1.049 185 K CA 0.891 57.130 56.287 -0.080 0.000 0.927 185 K CB -0.007 32.436 32.500 -0.095 0.000 0.714 185 K HN 0.234 nan 8.250 nan 0.000 0.452 186 L N -0.827 120.312 121.223 -0.141 0.000 2.858 186 L HA 0.220 4.561 4.340 0.000 0.000 0.251 186 L C 0.630 177.426 176.870 -0.124 0.000 1.149 186 L CA -0.479 54.214 54.840 -0.245 0.000 0.955 186 L CB 0.619 42.361 42.059 -0.529 0.000 1.289 186 L HN 0.045 nan 8.230 nan 0.000 0.542 209 A N 0.624 123.467 122.820 0.040 0.000 1.933 209 A HA -0.232 4.089 4.320 0.000 0.000 0.218 209 A C 2.039 179.643 177.584 0.034 0.000 1.175 209 A CA 1.947 54.012 52.037 0.047 0.000 0.628 209 A CB -0.188 18.853 19.000 0.069 0.000 0.814 209 A HN 0.326 nan 8.150 nan 0.000 0.444 210 E N -0.151 120.071 120.200 0.037 0.000 2.051 210 E HA -0.247 4.104 4.350 0.000 0.000 0.192 210 E C 1.819 178.330 176.600 -0.149 0.000 0.991 210 E CA 1.565 57.907 56.400 -0.097 0.000 0.799 210 E CB -0.132 29.568 29.700 0.000 0.000 0.748 210 E HN 0.627 nan 8.360 nan 0.000 0.449 211 E N 0.481 120.650 120.200 -0.052 0.000 2.106 211 E HA -0.131 4.219 4.350 0.000 0.000 0.192 211 E C 2.030 178.621 176.600 -0.015 0.000 0.984 211 E CA 1.215 57.597 56.400 -0.029 0.000 0.806 211 E CB -0.070 29.627 29.700 -0.005 0.000 0.750 211 E HN 0.402 nan 8.360 nan 0.000 0.458 212 I N 0.455 121.019 120.570 -0.010 0.000 2.252 212 I HA -0.268 3.902 4.170 0.000 0.000 0.245 212 I C 2.592 178.708 176.117 -0.001 0.000 1.102 212 I CA 1.072 62.376 61.300 0.007 0.000 1.385 212 I CB -0.185 37.823 38.000 0.013 0.000 1.064 212 I HN 0.135 nan 8.210 nan 0.000 0.414 213 Q N 1.129 120.911 119.800 -0.030 0.000 2.079 213 Q HA -0.181 4.160 4.340 0.000 0.000 0.200 213 Q C 2.356 178.320 176.000 -0.059 0.000 0.974 213 Q CA 1.554 57.337 55.803 -0.035 0.000 0.840 213 Q CB 0.064 28.782 28.738 -0.034 0.000 0.898 213 Q HN 0.512 nan 8.270 nan 0.000 0.430 214 I N 0.276 120.787 120.570 -0.099 0.000 2.252 214 I HA -0.253 3.918 4.170 0.000 0.000 0.245 214 I C 2.402 178.525 176.117 0.009 0.000 1.102 214 I CA 0.896 62.158 61.300 -0.064 0.000 1.385 214 I CB -0.409 37.553 38.000 -0.064 0.000 1.064 214 I HN 0.242 nan 8.210 nan 0.000 0.414 215 A N 0.916 123.786 122.820 0.082 0.000 1.877 215 A HA -0.258 4.062 4.320 0.000 0.000 0.216 215 A C 2.472 180.098 177.584 0.070 0.000 1.186 215 A CA 1.810 53.971 52.037 0.206 0.000 0.620 215 A CB -0.699 18.412 19.000 0.185 0.000 0.822 215 A HN 0.358 nan 8.150 nan 0.000 0.443 216 R N -0.320 120.193 120.500 0.022 0.000 2.083 216 R HA -0.202 4.138 4.340 0.000 0.000 0.237 216 R C 1.431 177.688 176.300 -0.072 0.000 1.137 216 R CA 2.105 58.202 56.100 -0.005 0.000 0.951 216 R CB -0.535 29.768 30.300 0.005 0.000 0.851 216 R HN 0.440 nan 8.270 nan 0.000 0.434 217 D N -0.537 119.808 120.400 -0.092 0.000 2.123 217 D HA -0.106 4.534 4.640 0.000 0.000 0.196 217 D C 1.741 177.883 176.300 -0.262 0.000 0.992 217 D CA 1.592 55.519 54.000 -0.123 0.000 0.833 217 D CB -0.585 40.164 40.800 -0.084 0.000 0.954 217 D HN 0.533 nan 8.370 nan 0.000 0.455 218 G N 0.553 109.038 108.800 -0.524 0.000 2.408 218 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 218 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 218 G C 1.803 176.135 174.900 -0.947 0.000 1.150 218 G CA 0.266 44.669 45.100 -1.163 0.000 0.776 218 G HN 0.263 nan 8.290 nan 0.000 0.542 219 I N 0.291 120.541 120.570 -0.534 0.000 2.179 219 I HA -0.117 4.053 4.170 0.000 0.000 0.242 219 I C 2.673 178.742 176.117 -0.081 0.000 1.088 219 I CA 0.742 61.977 61.300 -0.110 0.000 1.357 219 I CB -0.162 37.870 38.000 0.053 0.000 1.051 219 I HN 0.119 nan 8.210 nan 0.000 0.409 220 L N 0.288 121.455 121.223 -0.092 0.000 2.093 220 L HA -0.149 4.192 4.340 0.000 0.000 0.208 220 L C 2.823 179.664 176.870 -0.048 0.000 1.085 220 L CA 1.107 55.919 54.840 -0.047 0.000 0.755 220 L CB -0.690 41.350 42.059 -0.032 0.000 0.904 220 L HN 0.229 nan 8.230 nan 0.000 0.435 221 A N -0.437 122.328 122.820 -0.092 0.000 1.902 221 A HA -0.278 4.042 4.320 0.000 0.000 0.217 221 A C 2.267 179.830 177.584 -0.036 0.000 1.181 221 A CA 1.762 53.767 52.037 -0.053 0.000 0.623 221 A CB -0.546 18.414 19.000 -0.066 0.000 0.818 221 A HN 0.468 nan 8.150 nan 0.000 0.443 222 Q N -0.951 118.813 119.800 -0.059 0.000 2.096 222 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 222 Q C 2.135 178.143 176.000 0.013 0.000 0.982 222 Q CA 1.517 57.320 55.803 -0.000 0.000 0.850 222 Q CB -0.038 28.730 28.738 0.051 0.000 0.901 222 Q HN 0.444 nan 8.270 nan 0.000 0.422 223 R N -0.336 120.170 120.500 0.010 0.000 2.115 223 R HA -0.046 4.294 4.340 0.000 0.000 0.226 223 R C 2.319 178.626 176.300 0.013 0.000 1.100 223 R CA 1.712 57.822 56.100 0.016 0.000 0.980 223 R CB -1.136 29.175 30.300 0.017 0.000 0.875 223 R HN 0.508 nan 8.270 nan 0.000 0.445 224 T N -3.596 110.965 114.554 0.010 0.000 3.067 224 T HA 0.186 4.537 4.350 0.000 0.000 0.257 224 T C 1.489 176.203 174.700 0.022 0.000 1.105 224 T CA 0.750 62.859 62.100 0.015 0.000 1.104 224 T CB 0.232 69.110 68.868 0.017 0.000 0.925 224 T HN 0.362 nan 8.240 nan 0.000 0.498 225 G N 0.991 109.804 108.800 0.023 0.000 2.184 225 G HA2 -0.115 3.846 3.960 0.000 0.000 0.264 225 G HA3 -0.115 3.846 3.960 0.000 0.000 0.264 225 G C 0.464 175.393 174.900 0.048 0.000 0.975 225 G CA -0.015 45.102 45.100 0.029 0.000 0.642 225 G HN 1.048 nan 8.290 nan 0.000 0.536 226 G N -1.094 107.740 108.800 0.057 0.000 2.539 226 G HA2 0.496 4.457 3.960 0.000 0.000 0.258 226 G HA3 0.496 4.457 3.960 0.000 0.000 0.258 226 G C -0.288 174.693 174.900 0.135 0.000 1.202 226 G CA 0.103 45.258 45.100 0.093 0.000 0.851 226 G HN 0.703 nan 8.290 nan 0.000 0.556 227 H N 0.383 119.476 119.070 0.040 0.000 2.652 227 H HA 0.430 4.987 4.556 0.001 0.000 0.298 227 H C -0.841 174.517 175.328 0.049 0.000 1.076 227 H CA -0.685 55.386 56.048 0.038 0.000 1.360 227 H CB 1.394 31.182 29.762 0.043 0.000 1.421 227 H HN 0.277 nan 8.280 nan 0.000 0.464 228 V N 6.920 126.923 119.914 0.150 0.000 2.483 228 V HA 0.165 4.285 4.120 0.000 0.000 0.295 228 V C -0.766 175.344 176.094 0.026 0.000 1.035 228 V CA -0.488 61.815 62.300 0.004 0.000 0.896 228 V CB 1.460 33.282 31.823 -0.001 0.000 0.986 228 V HN 0.861 nan 8.190 nan 0.000 0.447 229 H N 7.306 126.284 119.070 -0.154 0.000 2.587 229 H HA 0.400 4.956 4.556 0.000 0.000 0.325 229 H C -1.048 174.264 175.328 -0.027 0.000 1.012 229 H CA -0.893 55.105 56.048 -0.084 0.000 1.213 229 H CB 1.568 31.230 29.762 -0.166 0.000 1.431 229 H HN 0.460 nan 8.280 nan 0.000 0.492 230 I N 5.496 125.773 120.570 -0.489 0.000 2.322 230 I HA 0.007 4.178 4.170 0.000 0.000 0.292 230 I C 1.377 177.304 176.117 -0.316 0.000 1.060 230 I CA 0.233 61.374 61.300 -0.265 0.000 1.309 230 I CB 1.186 39.105 38.000 -0.136 0.000 1.415 230 I HN 0.708 nan 8.210 nan 0.000 0.492 231 Q N 4.004 123.770 119.800 -0.057 0.000 2.331 231 Q HA 0.011 4.351 4.340 0.000 0.000 0.203 231 Q C 0.296 176.439 176.000 0.238 0.000 0.944 231 Q CA 0.982 56.834 55.803 0.082 0.000 0.892 231 Q CB 0.477 29.245 28.738 0.051 0.000 0.983 231 Q HN 0.520 nan 8.270 nan 0.000 0.482 232 H N -0.320 118.846 119.070 0.160 0.000 2.966 232 H HA 0.370 4.927 4.556 0.001 0.000 0.347 232 H C -1.675 173.797 175.328 0.239 0.000 1.048 232 H CA -0.593 55.568 56.048 0.187 0.000 1.295 232 H CB 1.721 31.551 29.762 0.114 0.000 1.744 232 H HN -0.048 nan 8.280 nan 0.000 0.513 233 V N 2.546 122.328 119.914 -0.220 0.000 2.789 233 V HA 0.602 4.723 4.120 0.000 0.000 0.311 233 V C 0.109 176.109 176.094 -0.156 0.000 1.073 233 V CA 0.011 62.262 62.300 -0.083 0.000 0.921 233 V CB 1.828 33.623 31.823 -0.047 0.000 1.009 233 V HN 0.785 nan 8.190 nan 0.000 0.426 234 S N 0.977 116.683 115.700 0.009 0.000 2.744 234 S HA 0.307 4.777 4.470 0.000 0.000 0.265 234 S C 0.595 175.234 174.600 0.065 0.000 1.065 234 S CA 0.406 58.645 58.200 0.063 0.000 1.191 234 S CB 0.066 63.375 63.200 0.181 0.000 1.150 234 S HN 1.625 nan 8.310 nan 0.000 0.646 235 T N -0.856 113.724 114.554 0.045 0.000 2.906 235 T HA 0.543 4.893 4.350 0.000 0.000 0.295 235 T C 0.459 175.172 174.700 0.022 0.000 1.075 235 T CA -0.760 61.361 62.100 0.036 0.000 1.005 235 T CB 2.386 71.275 68.868 0.035 0.000 1.136 235 T HN 0.001 nan 8.240 nan 0.000 0.498 236 K N -0.175 120.236 120.400 0.018 0.000 2.044 236 K HA -0.126 4.194 4.320 0.000 0.000 0.210 236 K C 1.937 178.543 176.600 0.010 0.000 1.049 236 K CA 1.462 57.757 56.287 0.012 0.000 0.927 236 K CB -0.362 32.144 32.500 0.009 0.000 0.713 236 K HN 0.500 nan 8.250 nan 0.000 0.443 237 L N 1.081 122.308 121.223 0.007 0.000 2.046 237 L HA -0.121 4.219 4.340 0.000 0.000 0.208 237 L C 2.016 178.892 176.870 0.009 0.000 1.077 237 L CA 1.765 56.605 54.840 0.000 0.000 0.747 237 L CB -0.677 41.379 42.059 -0.005 0.000 0.896 237 L HN 0.109 nan 8.230 nan 0.000 0.432 238 S N -0.352 115.356 115.700 0.013 0.000 2.359 238 S HA -0.188 4.282 4.470 0.000 0.000 0.224 238 S C 1.931 176.550 174.600 0.033 0.000 1.035 238 S CA 1.837 60.047 58.200 0.016 0.000 1.018 238 S CB -0.500 62.701 63.200 0.001 0.000 0.876 238 S HN 0.474 nan 8.310 nan 0.000 0.448 239 L N 1.135 122.373 121.223 0.025 0.000 2.083 239 L HA -0.124 4.217 4.340 0.000 0.000 0.209 239 L C 2.534 179.430 176.870 0.043 0.000 1.083 239 L CA 1.238 56.096 54.840 0.029 0.000 0.752 239 L CB -0.537 41.533 42.059 0.018 0.000 0.899 239 L HN 0.326 nan 8.230 nan 0.000 0.433 240 E N 0.189 120.409 120.200 0.033 0.000 2.110 240 E HA -0.209 4.141 4.350 0.000 0.000 0.193 240 E C 2.287 178.923 176.600 0.060 0.000 0.988 240 E CA 1.157 57.577 56.400 0.032 0.000 0.804 240 E CB -0.084 29.617 29.700 0.001 0.000 0.745 240 E HN 0.481 nan 8.360 nan 0.000 0.458 241 I N 0.778 121.387 120.570 0.065 0.000 2.202 241 I HA -0.267 3.903 4.170 0.000 0.000 0.242 241 I C 2.300 178.575 176.117 0.263 0.000 1.091 241 I CA 0.997 62.369 61.300 0.119 0.000 1.368 241 I CB -0.154 37.927 38.000 0.135 0.000 1.058 241 I HN 0.093 nan 8.210 nan 0.000 0.410 242 I N 0.595 121.294 120.570 0.215 0.000 2.163 242 I HA -0.326 3.845 4.170 0.000 0.000 0.243 242 I C 2.650 178.877 176.117 0.183 0.000 1.085 242 I CA 1.603 63.037 61.300 0.224 0.000 1.347 242 I CB -0.379 37.689 38.000 0.112 0.000 1.044 242 I HN 0.295 nan 8.210 nan 0.000 0.408 243 E N 0.886 121.158 120.200 0.121 0.000 2.077 243 E HA -0.290 4.060 4.350 0.000 0.000 0.193 243 E C 2.229 178.871 176.600 0.071 0.000 0.989 243 E CA 1.379 57.826 56.400 0.079 0.000 0.800 243 E CB -0.183 29.553 29.700 0.059 0.000 0.746 243 E HN 0.426 nan 8.360 nan 0.000 0.452 244 F N 0.658 120.561 119.950 -0.077 0.000 2.065 244 F HA -0.239 4.288 4.527 0.000 0.000 0.298 244 F C 1.740 177.422 175.800 -0.195 0.000 1.112 244 F CA 1.735 59.620 58.000 -0.191 0.000 1.212 244 F CB -0.601 38.196 39.000 -0.338 0.000 0.975 244 F HN 0.016 nan 8.300 nan 0.000 0.476 245 F N 1.033 120.874 119.950 -0.181 0.000 2.134 245 F HA -0.117 4.410 4.527 0.001 0.000 0.299 245 F C 2.399 178.086 175.800 -0.189 0.000 1.097 245 F CA 1.664 59.512 58.000 -0.253 0.000 1.264 245 F CB -0.939 38.042 39.000 -0.031 0.000 1.001 245 F HN -0.068 nan 8.300 nan 0.000 0.479 246 K N 0.172 120.613 120.400 0.068 0.000 2.026 246 K HA -0.188 4.132 4.320 0.000 0.000 0.208 246 K C 1.938 178.513 176.600 -0.043 0.000 1.048 246 K CA 1.712 58.011 56.287 0.019 0.000 0.929 246 K CB -0.330 32.186 32.500 0.027 0.000 0.713 246 K HN 0.307 nan 8.250 nan 0.000 0.439 247 E N 0.695 120.845 120.200 -0.082 0.000 2.153 247 E HA -0.145 4.206 4.350 0.000 0.000 0.194 247 E C 1.235 177.751 176.600 -0.139 0.000 0.988 247 E CA 0.903 57.245 56.400 -0.097 0.000 0.811 247 E CB 0.160 29.810 29.700 -0.084 0.000 0.746 247 E HN 0.168 nan 8.360 nan 0.000 0.466 248 K N -0.433 119.827 120.400 -0.233 0.000 2.458 248 K HA 0.077 4.398 4.320 0.000 0.000 0.194 248 K C 0.932 177.472 176.600 -0.099 0.000 1.024 248 K CA 0.668 56.828 56.287 -0.212 0.000 1.108 248 K CB 0.948 33.218 32.500 -0.384 0.000 0.846 248 K HN 0.257 nan 8.250 nan 0.000 0.518 249 G N 1.227 109.988 108.800 -0.065 0.000 2.157 249 G HA2 -0.242 3.719 3.960 0.000 0.000 0.248 249 G HA3 -0.242 3.719 3.960 0.000 0.000 0.248 249 G C 0.245 175.137 174.900 -0.014 0.000 0.979 249 G CA 0.034 45.114 45.100 -0.034 0.000 0.650 249 G HN 0.138 nan 8.290 nan 0.000 0.529 250 V N 0.686 120.605 119.914 0.008 0.000 2.715 250 V HA 0.253 4.373 4.120 0.000 0.000 0.299 250 V C 1.067 177.168 176.094 0.012 0.000 1.054 250 V CA 0.138 62.454 62.300 0.026 0.000 1.077 250 V CB 1.367 33.237 31.823 0.079 0.000 0.972 250 V HN 0.314 nan 8.190 nan 0.000 0.484 251 K N 5.205 125.607 120.400 0.003 0.000 2.111 251 K HA 0.425 4.745 4.320 0.000 0.000 0.249 251 K C -0.492 176.165 176.600 0.095 0.000 1.157 251 K CA 0.223 56.494 56.287 -0.026 0.000 1.048 251 K CB 0.114 32.581 32.500 -0.055 0.000 1.498 251 K HN 0.549 nan 8.250 nan 0.000 0.344 252 I N 1.491 122.110 120.570 0.083 0.000 2.498 252 I HA 0.281 4.452 4.170 0.000 0.000 0.290 252 I C -0.421 175.780 176.117 0.140 0.000 1.032 252 I CA -0.213 61.167 61.300 0.134 0.000 1.073 252 I CB 1.718 39.753 38.000 0.059 0.000 1.251 252 I HN 0.448 nan 8.210 nan 0.000 0.426 253 T N 3.375 118.059 114.554 0.217 0.000 2.864 253 T HA 0.808 5.159 4.350 0.000 0.000 0.289 253 T C -0.468 174.249 174.700 0.028 0.000 1.082 253 T CA -0.649 61.576 62.100 0.208 0.000 1.009 253 T CB 1.613 70.740 68.868 0.431 0.000 1.234 253 T HN 0.915 nan 8.240 nan 0.000 0.526 254 C N -0.511 118.792 119.300 0.006 0.000 3.321 254 C HA 0.954 5.414 4.460 0.000 0.000 0.329 254 C C -1.365 173.636 174.990 0.018 0.000 1.394 254 C CA -0.868 58.035 59.018 -0.191 0.000 1.291 254 C CB 0.908 28.580 27.740 -0.112 0.000 1.606 254 C HN 1.421 nan 8.230 nan 0.000 0.463 255 E N 0.536 120.736 120.200 0.000 0.000 2.433 255 E HA 0.842 5.192 4.350 0.000 0.000 0.273 255 E C -1.946 174.692 176.600 0.064 0.000 0.950 255 E CA -0.845 55.620 56.400 0.108 0.000 0.796 255 E CB 2.353 32.218 29.700 0.275 0.000 1.330 255 E HN 1.165 nan 8.360 nan 0.000 0.455 256 V N 1.079 121.054 119.914 0.102 0.000 3.012 256 V HA 0.334 4.454 4.120 0.000 0.000 0.307 256 V C -1.621 174.621 176.094 0.247 0.000 1.166 256 V CA -0.897 61.487 62.300 0.140 0.000 0.974 256 V CB 2.260 34.158 31.823 0.124 0.000 1.040 256 V HN 0.820 nan 8.190 nan 0.000 0.428 257 N N 7.043 125.864 118.700 0.202 0.000 2.405 257 N HA 0.349 5.090 4.740 0.000 0.000 0.260 257 N C -1.498 174.120 175.510 0.181 0.000 1.152 257 N CA -1.840 51.323 53.050 0.189 0.000 0.948 257 N CB 1.650 40.219 38.487 0.137 0.000 1.111 257 N HN 0.437 nan 8.380 nan 0.000 0.485 258 P HA -0.100 nan 4.420 nan 0.000 0.220 258 P C 0.494 177.780 177.300 -0.024 0.000 1.148 258 P CA 0.971 63.996 63.100 -0.126 0.000 0.803 258 P CB 0.425 31.731 31.700 -0.656 0.000 0.782 259 N N -0.526 118.201 118.700 0.045 0.000 2.223 259 N HA -0.176 4.564 4.740 0.000 0.000 0.185 259 N C 1.763 177.338 175.510 0.109 0.000 1.016 259 N CA 1.014 54.104 53.050 0.067 0.000 0.863 259 N CB -0.984 37.557 38.487 0.089 0.000 0.983 259 N HN 0.307 nan 8.380 nan 0.000 0.429 260 H N 0.230 119.319 119.070 0.033 0.000 2.495 260 H HA 0.101 4.657 4.556 0.001 0.000 0.287 260 H C 1.133 176.481 175.328 0.035 0.000 1.033 260 H CA 0.696 56.770 56.048 0.043 0.000 1.307 260 H CB 0.078 29.880 29.762 0.067 0.000 1.401 260 H HN -0.019 nan 8.280 nan 0.000 0.555 261 L N 0.469 121.675 121.223 -0.029 0.000 2.611 261 L HA 0.205 4.545 4.340 0.000 0.000 0.229 261 L C 0.112 176.943 176.870 -0.066 0.000 1.137 261 L CA 0.354 55.150 54.840 -0.073 0.000 0.901 261 L CB -0.537 41.531 42.059 0.015 0.000 1.098 261 L HN 0.164 nan 8.230 nan 0.000 0.456 288 L N 1.961 123.181 121.223 -0.004 0.000 2.156 288 L HA 0.109 4.449 4.340 0.000 0.000 0.208 288 L C 2.281 179.156 176.870 0.008 0.000 1.095 288 L CA 1.506 56.347 54.840 0.001 0.000 0.770 288 L CB -0.531 41.529 42.059 0.001 0.000 0.914 288 L HN 0.914 nan 8.230 nan 0.000 0.439 289 A N 0.427 123.254 122.820 0.011 0.000 1.933 289 A HA -0.148 4.172 4.320 0.000 0.000 0.218 289 A C 2.263 179.857 177.584 0.016 0.000 1.175 289 A CA 1.270 53.316 52.037 0.013 0.000 0.628 289 A CB -0.576 18.433 19.000 0.015 0.000 0.814 289 A HN 0.337 nan 8.150 nan 0.000 0.444 290 L N -0.819 120.416 121.223 0.020 0.000 2.046 290 L HA -0.177 4.163 4.340 0.000 0.000 0.208 290 L C 2.455 179.344 176.870 0.031 0.000 1.077 290 L CA 1.269 56.125 54.840 0.027 0.000 0.747 290 L CB -0.489 41.594 42.059 0.041 0.000 0.896 290 L HN 0.358 nan 8.230 nan 0.000 0.432 291 I N -0.260 120.327 120.570 0.030 0.000 2.226 291 I HA -0.283 3.887 4.170 0.000 0.000 0.245 291 I C 2.577 178.711 176.117 0.029 0.000 1.100 291 I CA 1.127 62.449 61.300 0.037 0.000 1.374 291 I CB -0.125 37.891 38.000 0.027 0.000 1.057 291 I HN 0.231 nan 8.210 nan 0.000 0.413 292 E N 1.066 121.278 120.200 0.020 0.000 2.110 292 E HA -0.151 4.199 4.350 0.000 0.000 0.193 292 E C 2.195 178.801 176.600 0.011 0.000 0.988 292 E CA 1.461 57.870 56.400 0.015 0.000 0.804 292 E CB -0.466 29.241 29.700 0.012 0.000 0.745 292 E HN 0.413 nan 8.360 nan 0.000 0.458 293 G N -0.326 108.479 108.800 0.009 0.000 2.422 293 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 293 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 293 G C 1.648 176.539 174.900 -0.015 0.000 1.140 293 G CA 0.925 46.025 45.100 0.000 0.000 0.775 293 G HN 0.245 nan 8.290 nan 0.000 0.545 294 V N 0.625 120.532 119.914 -0.011 0.000 2.283 294 V HA -0.106 4.015 4.120 0.000 0.000 0.243 294 V C 2.639 178.720 176.094 -0.021 0.000 1.039 294 V CA 2.106 64.384 62.300 -0.037 0.000 1.016 294 V CB -0.413 31.416 31.823 0.011 0.000 0.650 294 V HN 0.375 nan 8.190 nan 0.000 0.449 295 K N 0.274 120.680 120.400 0.009 0.000 2.044 295 K HA -0.225 4.096 4.320 0.000 0.000 0.210 295 K C 2.277 178.881 176.600 0.006 0.000 1.049 295 K CA 1.858 58.155 56.287 0.017 0.000 0.927 295 K CB -0.138 32.376 32.500 0.023 0.000 0.713 295 K HN 0.334 nan 8.250 nan 0.000 0.443 296 R N -1.244 119.257 120.500 0.001 0.000 2.307 296 R HA 0.008 4.348 4.340 0.000 0.000 0.199 296 R C 1.121 177.416 176.300 -0.009 0.000 1.000 296 R CA 0.610 56.709 56.100 -0.000 0.000 1.023 296 R CB 0.225 30.527 30.300 0.003 0.000 0.908 296 R HN 0.574 nan 8.270 nan 0.000 0.473 297 G N 0.687 109.472 108.800 -0.024 0.000 2.157 297 G HA2 -0.270 3.691 3.960 0.000 0.000 0.248 297 G HA3 -0.270 3.691 3.960 0.000 0.000 0.248 297 G C 0.749 175.632 174.900 -0.027 0.000 0.979 297 G CA 0.231 45.311 45.100 -0.034 0.000 0.650 297 G HN 0.292 nan 8.290 nan 0.000 0.529 298 I N 0.297 120.856 120.570 -0.019 0.000 2.202 298 I HA 0.064 4.234 4.170 0.000 0.000 0.242 298 I C 1.630 177.736 176.117 -0.018 0.000 1.091 298 I CA 0.911 62.207 61.300 -0.007 0.000 1.368 298 I CB -0.151 37.851 38.000 0.005 0.000 1.058 298 I HN 0.186 nan 8.210 nan 0.000 0.410 299 I N 2.294 122.839 120.570 -0.042 0.000 2.436 299 I HA -0.066 4.104 4.170 0.000 0.000 0.289 299 I C 0.894 176.948 176.117 -0.105 0.000 1.083 299 I CA 0.238 61.497 61.300 -0.067 0.000 1.372 299 I CB 0.541 38.491 38.000 -0.084 0.000 1.408 299 I HN 0.179 nan 8.210 nan 0.000 0.516 300 D N 5.083 125.449 120.400 -0.057 0.000 2.162 300 D HA -0.031 4.609 4.640 0.000 0.000 0.203 300 D C 0.458 176.681 176.300 -0.129 0.000 0.967 300 D CA 1.011 54.979 54.000 -0.054 0.000 0.840 300 D CB 0.403 41.225 40.800 0.036 0.000 0.972 300 D HN 0.642 nan 8.370 nan 0.000 0.482 301 C N -1.302 117.913 119.300 -0.141 0.000 3.241 301 C HA 0.649 5.110 4.460 0.000 0.000 0.312 301 C C -0.834 173.983 174.990 -0.289 0.000 1.350 301 C CA -1.384 57.502 59.018 -0.221 0.000 1.415 301 C CB 0.392 28.109 27.740 -0.039 0.000 1.770 301 C HN -0.108 nan 8.230 nan 0.000 0.466 302 F N 1.897 121.734 119.950 -0.188 0.000 2.427 302 F HA 0.627 5.154 4.527 0.000 0.000 0.352 302 F C 0.866 176.674 175.800 0.014 0.000 1.100 302 F CA 0.290 58.178 58.000 -0.185 0.000 1.191 302 F CB 1.057 39.705 39.000 -0.587 0.000 1.128 302 F HN 1.077 nan 8.300 nan 0.000 0.533 303 A N 1.485 124.473 122.820 0.280 0.000 2.455 303 A HA 0.515 4.836 4.320 0.000 0.000 0.300 303 A C 0.559 178.254 177.584 0.185 0.000 1.040 303 A CA -0.226 51.953 52.037 0.236 0.000 0.697 303 A CB 0.913 20.061 19.000 0.246 0.000 1.265 303 A HN 0.776 nan 8.150 nan 0.000 0.407 304 T N -1.133 113.485 114.554 0.107 0.000 2.951 304 T HA 0.020 4.371 4.350 0.000 0.000 0.268 304 T C 0.625 175.306 174.700 -0.031 0.000 1.073 304 T CA 1.155 63.296 62.100 0.067 0.000 1.134 304 T CB -0.361 68.539 68.868 0.054 0.000 0.884 304 T HN 1.081 nan 8.240 nan 0.000 0.479 305 D N 1.690 121.966 120.400 -0.208 0.000 2.686 305 D HA -0.244 4.396 4.640 0.000 0.000 0.235 305 D C -0.216 175.988 176.300 -0.160 0.000 1.160 305 D CA 0.355 54.023 54.000 -0.553 0.000 0.645 305 D CB -2.236 38.261 40.800 -0.505 0.000 1.039 305 D HN 0.755 nan 8.370 nan 0.000 0.423 306 H N 0.178 119.158 119.070 -0.149 0.000 3.184 306 H HA 0.281 4.837 4.556 0.000 0.000 0.274 306 H C -0.339 174.966 175.328 -0.039 0.000 0.962 306 H CA 1.305 57.303 56.048 -0.083 0.000 1.441 306 H CB -0.016 29.687 29.762 -0.098 0.000 1.518 306 H HN 0.321 nan 8.280 nan 0.000 0.539 307 A N 8.110 130.733 122.820 -0.328 0.000 3.082 307 A HA 0.327 4.647 4.320 0.000 0.000 0.328 307 A C -2.740 174.488 177.584 -0.594 0.000 1.089 307 A CA -1.535 50.283 52.037 -0.365 0.000 0.802 307 A CB 0.594 19.433 19.000 -0.267 0.000 1.138 307 A HN 0.452 nan 8.150 nan 0.000 0.474 308 P HA 0.338 nan 4.420 nan 0.000 0.267 308 P C -0.645 176.327 177.300 -0.546 0.000 1.205 308 P CA 0.773 63.613 63.100 -0.434 0.000 0.765 308 P CB 0.248 31.798 31.700 -0.249 0.000 0.828 309 H N 0.403 119.395 119.070 -0.129 0.000 2.930 309 H HA 0.295 4.852 4.556 0.000 0.000 0.371 309 H C 0.384 175.667 175.328 -0.076 0.000 1.169 309 H CA -0.768 55.217 56.048 -0.104 0.000 1.157 309 H CB 1.665 31.365 29.762 -0.103 0.000 1.789 309 H HN 0.305 nan 8.280 nan 0.000 0.547 310 Q N 0.500 120.362 119.800 0.103 0.000 3.073 310 Q HA 0.312 4.652 4.340 0.000 0.000 0.219 310 Q C 0.155 176.174 176.000 0.031 0.000 1.167 310 Q CA 0.211 56.050 55.803 0.061 0.000 0.334 310 Q CB -0.273 28.534 28.738 0.116 0.000 5.769 310 Q HN 0.939 nan 8.270 nan 0.000 0.319 323 G N 1.600 110.385 108.800 -0.024 0.000 2.398 323 G HA2 0.555 4.515 3.960 0.000 0.000 0.246 323 G HA3 0.555 4.515 3.960 0.000 0.000 0.246 323 G C 0.192 175.120 174.900 0.047 0.000 1.289 323 G CA -0.234 44.879 45.100 0.023 0.000 0.869 323 G HN 0.626 nan 8.290 nan 0.000 0.543 324 I N 0.178 120.729 120.570 -0.032 0.000 2.828 324 I HA 0.640 4.810 4.170 0.000 0.000 0.302 324 I C 0.230 176.255 176.117 -0.153 0.000 1.101 324 I CA -1.651 59.621 61.300 -0.048 0.000 1.031 324 I CB 2.289 40.294 38.000 0.008 0.000 1.231 324 I HN 0.602 nan 8.210 nan 0.000 0.427 325 I N 0.821 121.272 120.570 -0.198 0.000 2.779 325 I HA 0.708 4.879 4.170 0.000 0.000 0.285 325 I C 0.724 176.820 176.117 -0.035 0.000 1.134 325 I CA 0.222 61.307 61.300 -0.357 0.000 1.398 325 I CB 0.951 38.797 38.000 -0.257 0.000 1.404 325 I HN 0.943 nan 8.210 nan 0.000 0.587 326 G N 3.701 112.613 108.800 0.188 0.000 3.988 326 G HA2 0.103 4.063 3.960 0.000 0.000 0.195 326 G HA3 0.103 4.063 3.960 0.000 0.000 0.195 326 G C 0.753 175.803 174.900 0.251 0.000 1.060 326 G CA -0.278 44.947 45.100 0.208 0.000 0.847 326 G HN 0.635 nan 8.290 nan 0.000 0.515 327 L N 0.381 121.780 121.223 0.295 0.000 2.013 327 L HA -0.121 4.219 4.340 0.000 0.000 0.212 327 L C 2.745 179.752 176.870 0.230 0.000 1.073 327 L CA 1.910 56.793 54.840 0.072 0.000 0.753 327 L CB -0.103 41.804 42.059 -0.253 0.000 0.890 327 L HN 0.286 nan 8.230 nan 0.000 0.432 328 Q N -0.820 119.102 119.800 0.205 0.000 2.435 328 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 328 Q C 1.512 177.712 176.000 0.333 0.000 0.956 328 Q CA 1.519 57.448 55.803 0.210 0.000 0.917 328 Q CB 0.240 29.101 28.738 0.205 0.000 0.997 328 Q HN 0.611 nan 8.270 nan 0.000 0.497 329 T N -4.917 109.804 114.554 0.278 0.000 3.040 329 T HA 0.393 4.743 4.350 0.000 0.000 0.266 329 T C 1.520 176.314 174.700 0.157 0.000 1.005 329 T CA 0.273 62.506 62.100 0.222 0.000 0.906 329 T CB 0.513 69.438 68.868 0.095 0.000 1.082 329 T HN 0.182 nan 8.240 nan 0.000 0.531 330 A N 2.035 124.973 122.820 0.196 0.000 1.892 330 A HA 0.041 4.361 4.320 0.000 0.000 0.218 330 A C 2.164 179.806 177.584 0.095 0.000 1.188 330 A CA 1.777 53.933 52.037 0.197 0.000 0.631 330 A CB -0.896 18.349 19.000 0.407 0.000 0.822 330 A HN 0.486 nan 8.150 nan 0.000 0.447 331 L N 0.611 121.805 121.223 -0.049 0.000 1.994 331 L HA -0.034 4.306 4.340 0.000 0.000 0.208 331 L C -0.700 176.140 176.870 -0.049 0.000 1.071 331 L CA 2.496 57.216 54.840 -0.199 0.000 0.745 331 L CB -1.111 40.751 42.059 -0.329 0.000 0.892 331 L HN 0.208 nan 8.230 nan 0.000 0.431 332 P HA -0.090 nan 4.420 nan 0.000 0.218 332 P C 1.652 178.956 177.300 0.006 0.000 1.149 332 P CA 1.493 64.628 63.100 0.057 0.000 0.817 332 P CB -0.025 31.720 31.700 0.075 0.000 0.785 333 S N 0.322 116.014 115.700 -0.014 0.000 2.368 333 S HA -0.064 4.407 4.470 0.000 0.000 0.224 333 S C 2.200 176.749 174.600 -0.085 0.000 1.029 333 S CA 1.358 59.531 58.200 -0.044 0.000 0.988 333 S CB -0.930 62.247 63.200 -0.039 0.000 0.838 333 S HN 0.186 nan 8.310 nan 0.000 0.462 334 A N 1.139 123.873 122.820 -0.144 0.000 1.969 334 A HA 0.085 4.405 4.320 0.000 0.000 0.218 334 A C 2.030 179.614 177.584 0.001 0.000 1.169 334 A CA 0.904 52.795 52.037 -0.244 0.000 0.635 334 A CB -0.605 18.156 19.000 -0.398 0.000 0.810 334 A HN 0.450 nan 8.150 nan 0.000 0.445 335 L N -0.873 120.385 121.223 0.058 0.000 2.201 335 L HA -0.166 4.175 4.340 0.000 0.000 0.212 335 L C 2.476 179.459 176.870 0.189 0.000 1.105 335 L CA 1.518 56.469 54.840 0.185 0.000 0.775 335 L CB -0.339 41.830 42.059 0.183 0.000 0.913 335 L HN 0.563 nan 8.230 nan 0.000 0.440 336 E N 0.735 120.987 120.200 0.086 0.000 2.077 336 E HA -0.217 4.133 4.350 0.000 0.000 0.193 336 E C 2.248 178.885 176.600 0.062 0.000 0.989 336 E CA 1.102 57.535 56.400 0.054 0.000 0.800 336 E CB -0.069 29.639 29.700 0.013 0.000 0.746 336 E HN 0.424 nan 8.360 nan 0.000 0.452 337 L N -0.030 121.240 121.223 0.077 0.000 2.042 337 L HA -0.202 4.138 4.340 0.000 0.000 0.210 337 L C 2.554 179.514 176.870 0.150 0.000 1.076 337 L CA 1.660 56.562 54.840 0.103 0.000 0.749 337 L CB -0.894 41.244 42.059 0.131 0.000 0.893 337 L HN 0.300 nan 8.230 nan 0.000 0.432 338 Y N 1.224 121.566 120.300 0.069 0.000 2.181 338 Y HA -0.218 4.332 4.550 0.001 0.000 0.288 338 Y C 2.706 178.642 175.900 0.059 0.000 1.146 338 Y CA 1.404 59.551 58.100 0.079 0.000 1.164 338 Y CB -0.298 38.226 38.460 0.106 0.000 0.982 338 Y HN -0.038 nan 8.280 nan 0.000 0.515 339 R N 0.243 120.653 120.500 -0.149 0.000 2.148 339 R HA -0.066 4.274 4.340 0.000 0.000 0.227 339 R C 1.750 177.966 176.300 -0.141 0.000 1.103 339 R CA 1.373 57.325 56.100 -0.246 0.000 0.983 339 R CB -0.145 30.102 30.300 -0.089 0.000 0.874 339 R HN 0.327 nan 8.270 nan 0.000 0.451 340 K N -0.545 119.818 120.400 -0.061 0.000 2.417 340 K HA 0.097 4.418 4.320 0.000 0.000 0.196 340 K C 0.664 177.248 176.600 -0.028 0.000 1.023 340 K CA 0.480 56.745 56.287 -0.036 0.000 1.122 340 K CB 0.939 33.434 32.500 -0.008 0.000 0.850 340 K HN 0.332 nan 8.250 nan 0.000 0.521 341 G N 1.429 110.205 108.800 -0.040 0.000 2.159 341 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 341 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 341 G C 0.747 175.666 174.900 0.031 0.000 0.977 341 G CA 0.202 45.292 45.100 -0.016 0.000 0.652 341 G HN 0.287 nan 8.290 nan 0.000 0.531 342 I N 0.562 121.164 120.570 0.053 0.000 2.353 342 I HA 0.185 4.355 4.170 0.000 0.000 0.248 342 I C 1.558 177.730 176.117 0.092 0.000 1.119 342 I CA 1.515 62.855 61.300 0.067 0.000 1.417 342 I CB -0.101 37.943 38.000 0.073 0.000 1.078 342 I HN 0.523 nan 8.210 nan 0.000 0.421 343 I N -2.793 117.861 120.570 0.140 0.000 2.865 343 I HA 0.470 4.640 4.170 0.000 0.000 0.302 343 I C 0.156 176.420 176.117 0.245 0.000 1.140 343 I CA -0.939 60.458 61.300 0.162 0.000 1.021 343 I CB 1.990 40.092 38.000 0.171 0.000 1.233 343 I HN -0.114 nan 8.210 nan 0.000 0.427 344 S N 3.638 119.461 115.700 0.204 0.000 2.600 344 S HA 0.166 4.637 4.470 0.000 0.000 0.265 344 S C 0.832 175.559 174.600 0.212 0.000 1.325 344 S CA -0.555 57.797 58.200 0.254 0.000 1.002 344 S CB 1.417 64.714 63.200 0.161 0.000 0.921 344 S HN 0.776 nan 8.310 nan 0.000 0.554 345 L N 1.437 122.723 121.223 0.103 0.000 2.017 345 L HA -0.013 4.328 4.340 0.000 0.000 0.208 345 L C 2.599 179.489 176.870 0.034 0.000 1.073 345 L CA 2.071 56.796 54.840 -0.190 0.000 0.745 345 L CB -1.044 40.809 42.059 -0.342 0.000 0.894 345 L HN 0.982 nan 8.230 nan 0.000 0.432 346 K N -0.542 119.915 120.400 0.095 0.000 2.063 346 K HA -0.295 4.025 4.320 0.000 0.000 0.208 346 K C 2.274 178.932 176.600 0.096 0.000 1.048 346 K CA 1.923 58.278 56.287 0.112 0.000 0.928 346 K CB -0.109 32.457 32.500 0.109 0.000 0.713 346 K HN 0.157 nan 8.250 nan 0.000 0.442 347 K N 1.260 121.710 120.400 0.084 0.000 2.057 347 K HA -0.114 4.206 4.320 0.000 0.000 0.206 347 K C 2.029 178.658 176.600 0.049 0.000 1.050 347 K CA 1.208 57.527 56.287 0.053 0.000 0.935 347 K CB -0.410 32.119 32.500 0.048 0.000 0.715 347 K HN 0.277 nan 8.250 nan 0.000 0.439 348 L N 0.303 121.590 121.223 0.106 0.000 2.013 348 L HA -0.168 4.172 4.340 0.000 0.000 0.212 348 L C 2.089 179.067 176.870 0.181 0.000 1.073 348 L CA 1.633 56.577 54.840 0.173 0.000 0.753 348 L CB -0.230 41.933 42.059 0.174 0.000 0.890 348 L HN 0.251 nan 8.230 nan 0.000 0.432 349 I N -0.183 120.505 120.570 0.196 0.000 2.226 349 I HA -0.300 3.870 4.170 0.000 0.000 0.245 349 I C 2.421 178.644 176.117 0.177 0.000 1.100 349 I CA 1.508 62.957 61.300 0.248 0.000 1.374 349 I CB -0.391 37.765 38.000 0.260 0.000 1.057 349 I HN 0.304 nan 8.210 nan 0.000 0.413 350 E N 0.472 120.732 120.200 0.099 0.000 2.097 350 E HA -0.271 4.079 4.350 0.000 0.000 0.196 350 E C 2.204 178.803 176.600 -0.002 0.000 1.000 350 E CA 1.537 57.966 56.400 0.049 0.000 0.804 350 E CB -0.188 29.520 29.700 0.014 0.000 0.740 350 E HN 0.484 nan 8.360 nan 0.000 0.454 351 M N -0.605 118.935 119.600 -0.100 0.000 2.557 351 M HA -0.051 4.430 4.480 0.000 0.000 0.259 351 M C 0.917 177.096 176.300 -0.201 0.000 1.086 351 M CA 0.800 55.929 55.300 -0.285 0.000 1.096 351 M CB 0.263 32.426 32.600 -0.729 0.000 1.424 351 M HN 0.049 nan 8.290 nan 0.000 0.488 352 F N -0.864 119.089 119.950 0.004 0.000 2.746 352 F HA 0.064 4.592 4.527 0.001 0.000 0.297 352 F C 2.108 177.953 175.800 0.075 0.000 1.113 352 F CA 0.714 58.681 58.000 -0.054 0.000 1.367 352 F CB -0.174 38.470 39.000 -0.594 0.000 1.111 352 F HN 0.163 nan 8.300 nan 0.000 0.590 353 T N -2.933 111.769 114.554 0.248 0.000 3.216 353 T HA 0.131 4.482 4.350 0.000 0.000 0.167 353 T C 1.579 176.360 174.700 0.136 0.000 0.905 353 T CA 0.259 62.492 62.100 0.222 0.000 1.042 353 T CB -0.819 68.193 68.868 0.240 0.000 1.787 353 T HN -0.127 nan 8.240 nan 0.000 0.355 354 I N 3.251 123.881 120.570 0.100 0.000 2.394 354 I HA -0.012 4.158 4.170 0.000 0.000 0.251 354 I C 1.775 177.919 176.117 0.044 0.000 1.136 354 I CA 1.283 62.621 61.300 0.064 0.000 1.425 354 I CB -0.975 37.055 38.000 0.050 0.000 1.079 354 I HN 0.298 nan 8.210 nan 0.000 0.425 355 N N 1.512 120.233 118.700 0.035 0.000 2.039 355 N HA -0.104 4.636 4.740 0.000 0.000 0.193 355 N C -0.864 174.659 175.510 0.021 0.000 1.044 355 N CA 2.174 55.230 53.050 0.011 0.000 0.847 355 N CB -2.149 36.322 38.487 -0.027 0.000 1.030 355 N HN 0.322 nan 8.380 nan 0.000 0.422 356 P HA -0.050 nan 4.420 nan 0.000 0.217 356 P C 0.994 178.311 177.300 0.027 0.000 1.150 356 P CA 1.529 64.649 63.100 0.033 0.000 0.832 356 P CB -0.067 31.683 31.700 0.084 0.000 0.787 357 A N 0.612 123.461 122.820 0.049 0.000 1.917 357 A HA -0.218 4.102 4.320 0.000 0.000 0.219 357 A C 2.414 180.012 177.584 0.022 0.000 1.182 357 A CA 1.722 53.782 52.037 0.038 0.000 0.633 357 A CB -1.236 17.793 19.000 0.048 0.000 0.819 357 A HN 0.094 nan 8.150 nan 0.000 0.448 358 R N -0.833 119.680 120.500 0.022 0.000 2.115 358 R HA 0.036 4.376 4.340 0.000 0.000 0.230 358 R C 1.960 178.277 176.300 0.029 0.000 1.111 358 R CA 1.312 57.421 56.100 0.015 0.000 0.976 358 R CB -0.393 29.909 30.300 0.004 0.000 0.870 358 R HN 0.596 nan 8.270 nan 0.000 0.445 359 I N 0.956 121.549 120.570 0.039 0.000 2.202 359 I HA -0.244 3.926 4.170 0.000 0.000 0.242 359 I C 2.061 178.232 176.117 0.090 0.000 1.091 359 I CA 1.365 62.729 61.300 0.107 0.000 1.368 359 I CB -0.119 37.875 38.000 -0.009 0.000 1.058 359 I HN 0.192 nan 8.210 nan 0.000 0.410 360 I N -1.728 118.839 120.570 -0.004 0.000 3.793 360 I HA 0.405 4.575 4.170 0.000 0.000 0.315 360 I C 1.237 177.352 176.117 -0.004 0.000 1.275 360 I CA 0.312 61.593 61.300 -0.032 0.000 1.214 360 I CB -0.264 37.690 38.000 -0.077 0.000 1.018 360 I HN 0.230 nan 8.210 nan 0.000 0.439 361 G N 2.354 111.166 108.800 0.020 0.000 2.246 361 G HA2 -0.200 3.761 3.960 0.000 0.000 0.273 361 G HA3 -0.200 3.761 3.960 0.000 0.000 0.273 361 G C 0.091 174.995 174.900 0.007 0.000 1.055 361 G CA 0.289 45.401 45.100 0.019 0.000 0.851 361 G HN 0.797 nan 8.290 nan 0.000 0.500 362 V N -3.130 116.786 119.914 0.005 0.000 2.667 362 V HA 0.794 4.914 4.120 0.000 0.000 0.308 362 V C 0.334 176.433 176.094 0.010 0.000 1.048 362 V CA -0.894 61.408 62.300 0.003 0.000 0.928 362 V CB 2.269 34.093 31.823 0.000 0.000 1.004 362 V HN 0.089 nan 8.190 nan 0.000 0.444 363 D N 3.014 123.418 120.400 0.008 0.000 3.057 363 D HA 0.403 5.043 4.640 0.000 0.000 0.246 363 D C -0.129 176.179 176.300 0.014 0.000 1.238 363 D CA 0.282 54.288 54.000 0.010 0.000 0.949 363 D CB -0.631 40.172 40.800 0.005 0.000 1.086 363 D HN 0.645 nan 8.370 nan 0.000 0.487 364 L N -1.254 119.982 121.223 0.023 0.000 2.293 364 L HA 0.644 4.984 4.340 0.000 0.000 0.264 364 L C 1.600 178.498 176.870 0.047 0.000 1.029 364 L CA -0.926 53.934 54.840 0.033 0.000 0.897 364 L CB 0.926 43.009 42.059 0.040 0.000 1.497 364 L HN 0.173 nan 8.230 nan 0.000 0.495 365 G N -0.097 108.742 108.800 0.066 0.000 2.143 365 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 365 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 365 G C 0.064 175.006 174.900 0.070 0.000 0.991 365 G CA 0.498 45.650 45.100 0.087 0.000 0.689 365 G HN 0.668 nan 8.290 nan 0.000 0.522 366 T N -1.149 113.433 114.554 0.046 0.000 2.887 366 T HA 0.688 5.038 4.350 0.000 0.000 0.292 366 T C 0.366 175.075 174.700 0.015 0.000 1.087 366 T CA -0.626 61.491 62.100 0.029 0.000 1.009 366 T CB 1.209 70.085 68.868 0.015 0.000 1.203 366 T HN 0.419 nan 8.240 nan 0.000 0.518 367 L N 2.004 123.226 121.223 -0.001 0.000 3.218 367 L HA 0.405 4.745 4.340 0.000 0.000 0.279 367 L C 0.619 177.468 176.870 -0.035 0.000 1.287 367 L CA -0.430 54.398 54.840 -0.019 0.000 1.024 367 L CB 0.223 42.265 42.059 -0.027 0.000 1.409 367 L HN 0.398 nan 8.230 nan 0.000 0.580 368 K N 1.325 121.709 120.400 -0.027 0.000 2.414 368 K HA 0.248 4.568 4.320 0.000 0.000 0.272 368 K C -0.019 176.559 176.600 -0.035 0.000 0.993 368 K CA -0.222 56.045 56.287 -0.034 0.000 0.964 368 K CB 1.026 33.512 32.500 -0.023 0.000 0.925 368 K HN 0.172 nan 8.250 nan 0.000 0.487 369 L N 1.516 122.714 121.223 -0.042 0.000 2.490 369 L HA -0.030 4.310 4.340 0.000 0.000 0.274 369 L C 1.481 178.334 176.870 -0.029 0.000 1.201 369 L CA 0.715 55.531 54.840 -0.039 0.000 0.869 369 L CB 0.134 42.167 42.059 -0.043 0.000 1.123 369 L HN 1.101 nan 8.230 nan 0.000 0.484 370 G N 2.017 110.802 108.800 -0.025 0.000 2.225 370 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 370 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 370 G C 0.444 175.335 174.900 -0.017 0.000 0.988 370 G CA 0.188 45.276 45.100 -0.020 0.000 0.625 370 G HN 0.554 nan 8.290 nan 0.000 0.527 371 S N 2.303 117.993 115.700 -0.016 0.000 2.593 371 S HA 0.494 4.964 4.470 0.000 0.000 0.269 371 S C -1.999 172.595 174.600 -0.011 0.000 1.334 371 S CA -0.572 57.621 58.200 -0.011 0.000 1.015 371 S CB 1.097 64.291 63.200 -0.009 0.000 0.912 371 S HN 0.239 nan 8.310 nan 0.000 0.541 372 P HA 0.055 nan 4.420 nan 0.000 0.262 372 P C -1.090 176.205 177.300 -0.008 0.000 1.182 372 P CA 0.025 63.120 63.100 -0.007 0.000 0.761 372 P CB 0.217 31.916 31.700 -0.003 0.000 0.795 373 A N 3.147 125.960 122.820 -0.011 0.000 3.026 373 A HA 0.124 4.445 4.320 0.000 0.000 0.272 373 A C -0.229 177.346 177.584 -0.015 0.000 1.782 373 A CA 0.035 52.063 52.037 -0.016 0.000 1.451 373 A CB -1.089 17.899 19.000 -0.019 0.000 1.081 373 A HN 0.332 nan 8.150 nan 0.000 0.611 374 D N 1.283 121.676 120.400 -0.011 0.000 2.373 374 D HA 0.581 5.221 4.640 0.000 0.000 0.227 374 D C -0.347 175.938 176.300 -0.024 0.000 1.091 374 D CA 0.413 54.405 54.000 -0.013 0.000 0.840 374 D CB 1.033 41.834 40.800 0.001 0.000 1.060 374 D HN 0.415 nan 8.370 nan 0.000 0.502 375 I N 1.166 121.710 120.570 -0.043 0.000 2.569 375 I HA 0.260 4.431 4.170 0.000 0.000 0.290 375 I C -0.201 175.862 176.117 -0.091 0.000 1.088 375 I CA -0.602 60.667 61.300 -0.053 0.000 1.047 375 I CB 2.518 40.493 38.000 -0.041 0.000 1.237 375 I HN -0.003 nan 8.210 nan 0.000 0.421 376 T N 6.480 120.950 114.554 -0.140 0.000 2.829 376 T HA 0.679 5.030 4.350 0.000 0.000 0.280 376 T C -0.389 174.291 174.700 -0.033 0.000 0.999 376 T CA -0.372 61.603 62.100 -0.207 0.000 0.983 376 T CB 1.432 69.893 68.868 -0.679 0.000 0.968 376 T HN 0.282 nan 8.240 nan 0.000 0.446 377 I N 4.597 125.198 120.570 0.052 0.000 2.439 377 I HA 0.532 4.702 4.170 0.000 0.000 0.285 377 I C -0.976 175.247 176.117 0.178 0.000 1.021 377 I CA -0.997 60.364 61.300 0.103 0.000 1.091 377 I CB 1.079 39.182 38.000 0.172 0.000 1.242 377 I HN 0.614 nan 8.210 nan 0.000 0.439 378 F N 3.092 123.055 119.950 0.021 0.000 2.588 378 F HA 0.638 5.165 4.527 0.000 0.000 0.310 378 F C -0.920 174.905 175.800 0.043 0.000 1.082 378 F CA -1.073 56.936 58.000 0.015 0.000 0.929 378 F CB 1.293 40.300 39.000 0.011 0.000 1.254 378 F HN 0.206 nan 8.300 nan 0.000 0.455 379 D N 4.088 124.637 120.400 0.248 0.000 2.396 379 D HA 0.384 5.025 4.640 0.000 0.000 0.225 379 D C -1.908 174.572 176.300 0.300 0.000 1.121 379 D CA -2.720 51.381 54.000 0.169 0.000 0.853 379 D CB 1.756 42.618 40.800 0.103 0.000 1.043 379 D HN 0.278 nan 8.370 nan 0.000 0.500 380 P HA 0.002 nan 4.420 nan 0.000 0.230 380 P C 0.013 177.462 177.300 0.248 0.000 1.158 380 P CA 0.749 64.066 63.100 0.361 0.000 0.769 380 P CB 0.287 32.196 31.700 0.349 0.000 0.807 381 N N -1.178 117.631 118.700 0.182 0.000 2.184 381 N HA 0.047 4.787 4.740 0.000 0.000 0.206 381 N C 0.360 175.948 175.510 0.130 0.000 1.151 381 N CA -0.260 52.872 53.050 0.138 0.000 0.878 381 N CB 0.137 38.683 38.487 0.098 0.000 1.014 381 N HN -0.049 nan 8.380 nan 0.000 0.512 382 K N 2.054 122.549 120.400 0.159 0.000 2.312 382 K HA 0.131 4.452 4.320 0.000 0.000 0.287 382 K C -0.575 176.170 176.600 0.242 0.000 1.062 382 K CA -0.055 56.328 56.287 0.159 0.000 0.934 382 K CB 0.469 33.045 32.500 0.128 0.000 1.027 382 K HN 0.034 nan 8.250 nan 0.000 0.478 383 E N 4.680 124.994 120.200 0.192 0.000 2.301 383 E HA 0.297 4.647 4.350 0.000 0.000 0.275 383 E C -0.674 176.106 176.600 0.300 0.000 1.030 383 E CA -0.477 56.032 56.400 0.182 0.000 0.852 383 E CB 0.761 30.508 29.700 0.079 0.000 1.060 383 E HN 0.622 nan 8.360 nan 0.000 0.401 384 W N 2.307 123.598 121.300 -0.015 0.000 2.959 384 W HA 0.578 5.239 4.660 0.000 0.000 0.358 384 W C -2.001 174.486 176.519 -0.053 0.000 1.228 384 W CA -0.866 56.460 57.345 -0.031 0.000 1.183 384 W CB 0.265 29.709 29.460 -0.026 0.000 1.467 384 W HN 0.317 nan 8.180 nan 0.000 0.578 385 I N 2.051 122.614 120.570 -0.012 0.000 2.582 385 I HA 0.265 4.435 4.170 0.000 0.000 0.292 385 I C -0.814 175.173 176.117 -0.216 0.000 1.066 385 I CA -1.113 60.020 61.300 -0.278 0.000 1.053 385 I CB 2.308 40.198 38.000 -0.183 0.000 1.241 385 I HN 0.253 nan 8.210 nan 0.000 0.421 386 L N 7.887 128.831 121.223 -0.466 0.000 2.342 386 L HA 0.375 4.715 4.340 0.000 0.000 0.285 386 L C -0.350 176.036 176.870 -0.806 0.000 1.095 386 L CA 0.515 55.146 54.840 -0.348 0.000 0.843 386 L CB -0.574 41.322 42.059 -0.271 0.000 1.201 386 L HN 0.811 nan 8.230 nan 0.000 0.445 387 N N 1.967 120.195 118.700 -0.787 0.000 3.344 387 N HA 0.202 4.942 4.740 0.000 0.000 0.296 387 N C 0.326 175.537 175.510 -0.498 0.000 1.571 387 N CA -0.207 52.139 53.050 -1.173 0.000 0.844 387 N CB 0.119 38.240 38.487 -0.611 0.000 1.718 387 N HN 0.340 nan 8.380 nan 0.000 0.589 388 E N 0.228 120.408 120.200 -0.033 0.000 2.160 388 E HA -0.260 4.090 4.350 0.000 0.000 0.195 388 E C 0.617 177.272 176.600 0.091 0.000 0.991 388 E CA 1.676 58.197 56.400 0.202 0.000 0.810 388 E CB -0.454 29.395 29.700 0.248 0.000 0.742 388 E HN 0.787 nan 8.360 nan 0.000 0.466 389 E N 1.126 121.342 120.200 0.027 0.000 2.208 389 E HA -0.098 4.253 4.350 0.000 0.000 0.193 389 E C 1.831 178.455 176.600 0.040 0.000 0.988 389 E CA 1.730 58.150 56.400 0.034 0.000 0.828 389 E CB -0.353 29.360 29.700 0.022 0.000 0.763 389 E HN 0.533 nan 8.360 nan 0.000 0.478 390 T N -1.945 112.629 114.554 0.033 0.000 2.969 390 T HA 0.032 4.382 4.350 0.000 0.000 0.250 390 T C 0.758 175.514 174.700 0.093 0.000 1.021 390 T CA -0.216 61.926 62.100 0.070 0.000 1.003 390 T CB -0.248 68.710 68.868 0.150 0.000 1.040 390 T HN -0.046 nan 8.240 nan 0.000 0.492 391 N N 1.361 120.119 118.700 0.098 0.000 2.475 391 N HA 0.221 4.961 4.740 0.000 0.000 0.267 391 N C 0.432 176.035 175.510 0.155 0.000 1.169 391 N CA -0.250 52.901 53.050 0.168 0.000 0.947 391 N CB 0.446 39.117 38.487 0.305 0.000 1.061 391 N HN 0.295 nan 8.380 nan 0.000 0.466 392 L N 1.087 122.391 121.223 0.135 0.000 2.616 392 L HA 0.228 4.569 4.340 0.000 0.000 0.229 392 L C 0.972 177.907 176.870 0.109 0.000 1.110 392 L CA -0.143 54.758 54.840 0.101 0.000 0.884 392 L CB -0.117 41.977 42.059 0.059 0.000 1.115 392 L HN 0.447 nan 8.230 nan 0.000 0.481 393 S N 0.074 115.863 115.700 0.148 0.000 2.592 393 S HA 0.101 4.571 4.470 0.000 0.000 0.271 393 S C 1.185 175.854 174.600 0.115 0.000 1.326 393 S CA -0.341 57.946 58.200 0.145 0.000 1.024 393 S CB 1.010 64.320 63.200 0.183 0.000 0.921 393 S HN 0.172 nan 8.310 nan 0.000 0.527 394 K N 1.432 121.881 120.400 0.082 0.000 2.365 394 K HA 0.072 4.392 4.320 0.000 0.000 0.199 394 K C 0.403 177.029 176.600 0.043 0.000 1.045 394 K CA 0.436 56.761 56.287 0.062 0.000 0.962 394 K CB 0.062 32.590 32.500 0.046 0.000 0.759 394 K HN 0.351 nan 8.250 nan 0.000 0.469 395 S N -0.392 115.325 115.700 0.029 0.000 2.739 395 S HA 0.426 4.897 4.470 0.000 0.000 0.306 395 S C 0.312 174.905 174.600 -0.012 0.000 1.115 395 S CA -0.804 57.386 58.200 -0.016 0.000 0.985 395 S CB 1.651 64.815 63.200 -0.060 0.000 1.133 395 S HN 0.131 nan 8.310 nan 0.000 0.541 396 R N 0.686 121.126 120.500 -0.100 0.000 2.544 396 R HA 0.145 4.485 4.340 0.000 0.000 0.426 396 R C -0.691 175.501 176.300 -0.181 0.000 0.943 396 R CA -0.234 55.740 56.100 -0.209 0.000 1.162 396 R CB 0.101 30.000 30.300 -0.669 0.000 1.588 396 R HN 0.587 nan 8.270 nan 0.000 0.563 397 N N 1.557 120.203 118.700 -0.089 0.000 2.605 397 N HA 0.008 4.748 4.740 0.000 0.000 0.258 397 N C -0.842 174.666 175.510 -0.003 0.000 1.156 397 N CA 0.360 53.376 53.050 -0.056 0.000 1.008 397 N CB 1.237 39.711 38.487 -0.021 0.000 1.354 397 N HN -0.086 nan 8.380 nan 0.000 0.509 398 T N 0.496 115.074 114.554 0.040 0.000 3.097 398 T HA 0.315 4.666 4.350 0.000 0.000 0.332 398 T C -2.439 172.330 174.700 0.114 0.000 1.269 398 T CA -1.078 61.074 62.100 0.087 0.000 1.076 398 T CB 1.880 70.823 68.868 0.126 0.000 1.209 398 T HN 0.185 nan 8.240 nan 0.000 0.474 399 P HA 0.198 nan 4.420 nan 0.000 0.245 399 P C 1.331 178.683 177.300 0.088 0.000 1.212 399 P CA 0.194 63.344 63.100 0.084 0.000 0.774 399 P CB 0.153 31.889 31.700 0.060 0.000 0.999 400 L N -2.106 119.169 121.223 0.087 0.000 2.492 400 L HA 0.082 4.422 4.340 0.000 0.000 0.223 400 L C 1.460 178.361 176.870 0.051 0.000 1.132 400 L CA -0.126 54.732 54.840 0.030 0.000 0.850 400 L CB -0.549 41.498 42.059 -0.019 0.000 0.966 400 L HN 0.120 nan 8.230 nan 0.000 0.454 401 W N 2.072 123.346 121.300 -0.044 0.000 2.435 401 W HA -0.015 4.645 4.660 0.000 0.000 0.337 401 W C 1.138 177.632 176.519 -0.041 0.000 1.300 401 W CA 1.631 58.955 57.345 -0.034 0.000 1.298 401 W CB 0.374 29.827 29.460 -0.012 0.000 1.217 401 W HN 0.384 nan 8.180 nan 0.000 0.565 402 G N 3.676 112.230 108.800 -0.410 0.000 2.184 402 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 402 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 402 G C 0.380 175.178 174.900 -0.169 0.000 0.975 402 G CA 0.297 45.234 45.100 -0.271 0.000 0.642 402 G HN 0.396 nan 8.290 nan 0.000 0.536 403 K N 0.512 120.814 120.400 -0.164 0.000 2.185 403 K HA 0.548 4.869 4.320 0.000 0.000 0.271 403 K C 0.654 177.127 176.600 -0.212 0.000 1.013 403 K CA -0.649 55.552 56.287 -0.144 0.000 0.943 403 K CB 1.615 34.047 32.500 -0.113 0.000 0.998 403 K HN 0.122 nan 8.250 nan 0.000 0.468 404 V N 4.539 124.355 119.914 -0.163 0.000 2.479 404 V HA 0.112 4.232 4.120 0.000 0.000 0.281 404 V C 0.602 176.557 176.094 -0.230 0.000 1.031 404 V CA -0.217 61.973 62.300 -0.183 0.000 1.038 404 V CB -0.076 31.686 31.823 -0.102 0.000 0.981 404 V HN 0.434 nan 8.190 nan 0.000 0.478 405 L N 4.870 125.865 121.223 -0.380 0.000 2.334 405 L HA 0.664 5.005 4.340 0.000 0.000 0.270 405 L C -0.081 176.660 176.870 -0.216 0.000 1.018 405 L CA -0.775 53.824 54.840 -0.403 0.000 0.811 405 L CB 1.689 43.228 42.059 -0.865 0.000 1.271 405 L HN 0.531 nan 8.230 nan 0.000 0.443 406 K N 1.183 121.545 120.400 -0.062 0.000 2.545 406 K HA 0.652 4.973 4.320 0.000 0.000 0.252 406 K C -0.831 175.861 176.600 0.154 0.000 0.948 406 K CA -0.290 56.040 56.287 0.072 0.000 0.827 406 K CB 1.684 34.217 32.500 0.055 0.000 1.128 406 K HN 0.808 nan 8.250 nan 0.000 0.429 407 G N 3.310 112.265 108.800 0.258 0.000 3.101 407 G HA2 0.000 3.960 3.960 0.000 0.000 0.672 407 G HA3 0.000 3.960 3.960 0.000 0.000 0.672 407 G C -1.837 173.278 174.900 0.358 0.000 1.331 407 G CA -0.918 44.346 45.100 0.273 0.000 0.925 407 G HN 0.495 nan 8.290 nan 0.000 0.596 408 K N 1.578 122.124 120.400 0.242 0.000 2.550 408 K HA 0.581 4.901 4.320 0.000 0.000 0.252 408 K C -0.004 176.622 176.600 0.043 0.000 0.943 408 K CA -0.874 55.448 56.287 0.058 0.000 0.806 408 K CB 2.443 34.863 32.500 -0.132 0.000 1.289 408 K HN 0.546 nan 8.250 nan 0.000 0.435 409 V N 5.863 125.747 119.914 -0.051 0.000 2.572 409 V HA 0.012 4.133 4.120 0.000 0.000 0.291 409 V C 1.201 177.303 176.094 0.012 0.000 1.039 409 V CA 0.016 62.320 62.300 0.006 0.000 1.055 409 V CB 0.843 32.602 31.823 -0.105 0.000 0.969 409 V HN 0.727 nan 8.190 nan 0.000 0.482 410 I N 3.654 124.215 120.570 -0.016 0.000 3.172 410 I HA 0.222 4.392 4.170 0.000 0.000 0.278 410 I C 0.127 175.918 176.117 -0.543 0.000 1.174 410 I CA 0.852 61.987 61.300 -0.275 0.000 1.445 410 I CB -0.330 37.508 38.000 -0.270 0.000 1.175 410 I HN 0.506 nan 8.210 nan 0.000 0.447 411 Y N -0.025 120.288 120.300 0.022 0.000 2.504 411 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 411 Y C -0.161 175.756 175.900 0.028 0.000 1.023 411 Y CA -0.921 57.181 58.100 0.003 0.000 1.020 411 Y CB 1.808 40.244 38.460 -0.039 0.000 1.282 411 Y HN -0.299 nan 8.280 nan 0.000 0.454 412 T N 4.231 118.917 114.554 0.219 0.000 2.840 412 T HA 0.649 4.999 4.350 0.000 0.000 0.287 412 T C -0.733 174.011 174.700 0.075 0.000 0.991 412 T CA -0.474 61.677 62.100 0.085 0.000 0.964 412 T CB 0.629 69.529 68.868 0.055 0.000 0.954 412 T HN 0.375 nan 8.240 nan 0.000 0.438 413 I N 2.979 123.560 120.570 0.018 0.000 2.406 413 I HA 0.496 4.666 4.170 0.000 0.000 0.290 413 I C -0.120 175.993 176.117 -0.007 0.000 0.999 413 I CA -0.804 60.498 61.300 0.005 0.000 1.124 413 I CB 1.893 39.880 38.000 -0.021 0.000 1.289 413 I HN 0.340 nan 8.210 nan 0.000 0.441 414 K N 6.025 126.425 120.400 0.002 0.000 2.413 414 K HA 0.266 4.586 4.320 0.000 0.000 0.257 414 K C -0.660 175.940 176.600 -0.001 0.000 0.946 414 K CA -0.379 55.909 56.287 0.001 0.000 0.823 414 K CB 0.910 33.414 32.500 0.007 0.000 1.109 414 K HN 0.565 nan 8.250 nan 0.000 0.427 415 D N 3.755 124.152 120.400 -0.004 0.000 2.751 415 D HA -0.202 4.438 4.640 0.000 0.000 0.233 415 D C 0.632 176.929 176.300 -0.005 0.000 1.149 415 D CA 1.798 55.795 54.000 -0.004 0.000 0.682 415 D CB -1.080 39.719 40.800 -0.003 0.000 1.068 415 D HN 1.111 nan 8.370 nan 0.000 0.429 416 G N -0.138 108.657 108.800 -0.010 0.000 2.179 416 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 416 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 416 G C 0.307 175.200 174.900 -0.012 0.000 0.977 416 G CA 0.811 45.903 45.100 -0.013 0.000 0.641 416 G HN 0.596 nan 8.290 nan 0.000 0.533 417 K N 0.335 120.733 120.400 -0.005 0.000 2.235 417 K HA 0.653 4.974 4.320 0.000 0.000 0.266 417 K C 0.692 177.295 176.600 0.006 0.000 0.980 417 K CA -1.026 55.261 56.287 0.000 0.000 0.849 417 K CB 0.536 33.041 32.500 0.007 0.000 1.098 417 K HN 0.126 nan 8.250 nan 0.000 0.445 418 M N 5.302 124.905 119.600 0.006 0.000 2.356 418 M HA -0.044 4.436 4.480 0.000 0.000 0.348 418 M C 0.729 177.052 176.300 0.040 0.000 1.595 418 M CA 0.087 55.406 55.300 0.032 0.000 1.095 418 M CB 0.580 33.204 32.600 0.040 0.000 1.963 418 M HN 0.643 nan 8.290 nan 0.000 0.459 419 V N 3.511 123.462 119.914 0.062 0.000 3.661 419 V HA 0.241 4.361 4.120 0.000 0.000 0.271 419 V C -0.286 175.891 176.094 0.138 0.000 1.315 419 V CA 0.028 62.372 62.300 0.073 0.000 1.072 419 V CB -0.420 31.439 31.823 0.060 0.000 0.830 419 V HN 0.783 nan 8.190 nan 0.000 0.443 420 Y N 1.289 121.586 120.300 -0.006 0.000 2.513 420 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 420 Y C -0.891 174.992 175.900 -0.027 0.000 1.055 420 Y CA -1.395 56.685 58.100 -0.033 0.000 1.020 420 Y CB 1.800 40.223 38.460 -0.061 0.000 1.301 420 Y HN 0.154 nan 8.280 nan 0.000 0.453 421 K N 4.795 124.606 120.400 -0.983 0.000 2.513 421 K HA 0.320 4.640 4.320 0.000 0.000 0.251 421 K C -1.415 174.522 176.600 -1.106 0.000 0.939 421 K CA -0.631 55.139 56.287 -0.862 0.000 0.793 421 K CB 1.861 34.144 32.500 -0.361 0.000 1.241 421 K HN 0.839 nan 8.250 nan 0.000 0.431 422 D N 0.000 119.882 120.400 -0.863 0.000 6.856 422 D HA 0.000 4.640 4.640 0.000 0.000 0.175 422 D CA 0.000 53.696 54.000 -0.507 0.000 0.868 422 D CB 0.000 40.602 40.800 -0.329 0.000 0.688 422 D HN 0.000 nan 8.370 nan 0.000 0.683