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 3own_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSXXXQSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.908 174.900 0.014 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 N N -0.180 118.529 118.700 0.015 0.000 2.299 2 N HA 0.190 4.933 4.740 0.005 0.000 0.246 2 N C -0.563 174.960 175.510 0.023 0.000 1.254 2 N CA 0.045 53.106 53.050 0.019 0.000 0.879 2 N CB 1.094 39.591 38.487 0.016 0.000 1.214 2 N HN 0.362 nan 8.380 nan 0.000 0.510 3 T N 0.600 115.168 114.554 0.023 0.000 2.771 3 T HA 0.267 4.620 4.350 0.005 0.000 0.291 3 T C 0.093 174.818 174.700 0.042 0.000 0.954 3 T CA 0.322 62.438 62.100 0.027 0.000 1.045 3 T CB 1.956 70.834 68.868 0.018 0.000 0.917 3 T HN -0.155 nan 8.240 nan 0.000 0.484 4 T N 2.596 117.177 114.554 0.045 0.000 2.812 4 T HA 0.583 4.936 4.350 0.005 0.000 0.282 4 T C -0.537 174.191 174.700 0.046 0.000 0.990 4 T CA -0.558 61.578 62.100 0.059 0.000 0.960 4 T CB 1.427 70.333 68.868 0.064 0.000 0.948 4 T HN 0.549 nan 8.240 nan 0.000 0.438 5 S N 2.380 118.108 115.700 0.047 0.000 2.536 5 S HA 0.756 5.229 4.470 0.005 0.000 0.287 5 S C -0.450 174.153 174.600 0.005 0.000 1.101 5 S CA -0.687 57.528 58.200 0.024 0.000 0.950 5 S CB 1.056 64.267 63.200 0.018 0.000 1.056 5 S HN 0.772 nan 8.310 nan 0.000 0.481 6 S N 2.574 118.269 115.700 -0.008 0.000 2.537 6 S HA 0.798 5.271 4.470 0.005 0.000 0.301 6 S C -0.817 173.737 174.600 -0.077 0.000 1.092 6 S CA -0.701 57.474 58.200 -0.040 0.000 1.048 6 S CB 1.347 64.547 63.200 -0.001 0.000 1.053 6 S HN 0.656 nan 8.310 nan 0.000 0.501 7 V N 3.029 122.848 119.914 -0.159 0.000 2.384 7 V HA 0.406 4.529 4.120 0.005 0.000 0.287 7 V C -0.063 175.952 176.094 -0.131 0.000 1.020 7 V CA -0.761 61.429 62.300 -0.183 0.000 0.850 7 V CB 0.883 32.451 31.823 -0.424 0.000 0.987 7 V HN 0.880 nan 8.190 nan 0.000 0.436 8 I N 5.660 126.201 120.570 -0.048 0.000 2.529 8 I HA 0.295 4.468 4.170 0.005 0.000 0.284 8 I C -0.203 175.905 176.117 -0.015 0.000 1.082 8 I CA 0.034 61.326 61.300 -0.013 0.000 1.406 8 I CB 0.901 38.909 38.000 0.014 0.000 1.405 8 I HN 0.403 nan 8.210 nan 0.000 0.548 9 L N 5.380 126.599 121.223 -0.007 0.000 2.330 9 L HA 0.498 4.841 4.340 0.005 0.000 0.271 9 L C -0.046 176.758 176.870 -0.111 0.000 1.013 9 L CA -0.674 54.149 54.840 -0.029 0.000 0.816 9 L CB 1.816 43.917 42.059 0.069 0.000 1.287 9 L HN 0.485 nan 8.230 nan 0.000 0.435 10 T N 0.910 115.259 114.554 -0.341 0.000 2.829 10 T HA 0.182 4.535 4.350 0.005 0.000 0.282 10 T C -0.252 174.155 174.700 -0.488 0.000 0.990 10 T CA -0.444 61.396 62.100 -0.433 0.000 1.028 10 T CB 0.850 69.304 68.868 -0.690 0.000 0.951 10 T HN 0.559 nan 8.240 nan 0.000 0.460 11 N N 2.148 120.645 118.700 -0.337 0.000 2.457 11 N HA 0.245 4.988 4.740 0.005 0.000 0.250 11 N C -1.396 173.954 175.510 -0.267 0.000 0.982 11 N CA -0.556 52.170 53.050 -0.540 0.000 0.941 11 N CB 0.549 38.793 38.487 -0.406 0.000 1.120 11 N HN 0.607 nan 8.380 nan 0.000 0.505 12 Y N 6.073 126.185 120.300 -0.313 0.000 2.385 12 Y HA 0.255 4.809 4.550 0.006 0.000 0.341 12 Y C 0.486 176.313 175.900 -0.122 0.000 0.965 12 Y CA -0.438 57.605 58.100 -0.095 0.000 1.180 12 Y CB 0.452 38.978 38.460 0.109 0.000 1.139 12 Y HN 0.664 nan 8.280 nan 0.000 0.502 13 M N 4.883 124.169 119.600 -0.522 0.000 2.612 13 M HA -0.378 4.105 4.480 0.005 0.000 0.194 13 M C 0.010 176.237 176.300 -0.123 0.000 0.530 13 M CA 1.473 56.536 55.300 -0.395 0.000 0.548 13 M CB -1.293 30.930 32.600 -0.627 0.000 2.013 13 M HN 0.844 nan 8.290 nan 0.000 0.711 14 D N -1.774 118.536 120.400 -0.149 0.000 3.059 14 D HA -0.177 4.466 4.640 0.005 0.000 0.213 14 D C 1.106 177.473 176.300 0.112 0.000 1.144 14 D CA 2.071 56.073 54.000 0.004 0.000 0.975 14 D CB -0.956 39.965 40.800 0.201 0.000 1.125 14 D HN 0.836 nan 8.370 nan 0.000 0.412 15 T N -4.583 109.969 114.554 -0.002 0.000 2.955 15 T HA 0.205 4.558 4.350 0.005 0.000 0.251 15 T C 0.626 175.351 174.700 0.042 0.000 1.002 15 T CA -0.179 61.961 62.100 0.066 0.000 0.970 15 T CB 0.592 69.520 68.868 0.101 0.000 1.091 15 T HN 0.103 nan 8.240 nan 0.000 0.495 16 Q N 0.519 120.313 119.800 -0.009 0.000 2.309 16 Q HA 0.477 4.820 4.340 0.005 0.000 0.270 16 Q C -2.001 173.946 176.000 -0.088 0.000 1.023 16 Q CA -0.649 55.249 55.803 0.159 0.000 0.758 16 Q CB 1.979 30.987 28.738 0.450 0.000 1.247 16 Q HN 0.431 nan 8.270 nan 0.000 0.455 17 Y N 2.620 122.875 120.300 -0.075 0.000 2.334 17 Y HA 0.420 4.973 4.550 0.005 0.000 0.336 17 Y C -0.686 175.189 175.900 -0.042 0.000 0.960 17 Y CA -0.853 57.097 58.100 -0.249 0.000 1.164 17 Y CB 0.905 38.878 38.460 -0.812 0.000 1.155 17 Y HN 0.502 nan 8.280 nan 0.000 0.478 18 Y N 0.297 120.644 120.300 0.079 0.000 2.588 18 Y HA 0.988 5.540 4.550 0.005 0.000 0.343 18 Y C -0.305 175.694 175.900 0.165 0.000 1.065 18 Y CA -1.698 56.441 58.100 0.064 0.000 1.038 18 Y CB 1.305 39.750 38.460 -0.025 0.000 1.297 18 Y HN 0.609 nan 8.280 nan 0.000 0.467 19 G N 0.110 109.151 108.800 0.401 0.000 3.211 19 G HA2 0.521 4.484 3.960 0.005 0.000 0.262 19 G HA3 0.521 4.484 3.960 0.005 0.000 0.262 19 G C -1.797 173.299 174.900 0.327 0.000 1.352 19 G CA -1.096 44.212 45.100 0.347 0.000 1.004 19 G HN 0.790 nan 8.290 nan 0.000 0.559 20 E N -0.654 119.694 120.200 0.247 0.000 2.183 20 E HA 0.550 4.903 4.350 0.005 0.000 0.271 20 E C -0.540 176.160 176.600 0.166 0.000 0.919 20 E CA -0.656 55.849 56.400 0.176 0.000 0.781 20 E CB 1.546 31.319 29.700 0.122 0.000 1.140 20 E HN 0.507 nan 8.360 nan 0.000 0.402 21 I N -0.187 120.456 120.570 0.121 0.000 2.846 21 I HA 0.769 4.942 4.170 0.005 0.000 0.307 21 I C -0.092 176.084 176.117 0.099 0.000 1.053 21 I CA -1.122 60.233 61.300 0.092 0.000 1.050 21 I CB 2.195 40.204 38.000 0.016 0.000 1.239 21 I HN 0.502 nan 8.210 nan 0.000 0.439 22 G N 5.055 113.898 108.800 0.072 0.000 2.417 22 G HA2 0.713 4.676 3.960 0.005 0.000 0.320 22 G HA3 0.713 4.676 3.960 0.005 0.000 0.320 22 G C -0.919 174.023 174.900 0.071 0.000 1.204 22 G CA -0.660 44.490 45.100 0.083 0.000 0.923 22 G HN 0.593 nan 8.290 nan 0.000 0.466 23 I N 2.036 122.692 120.570 0.143 0.000 2.406 23 I HA 0.698 4.871 4.170 0.005 0.000 0.290 23 I C 0.710 176.986 176.117 0.264 0.000 0.999 23 I CA -0.285 61.051 61.300 0.061 0.000 1.124 23 I CB 1.689 39.530 38.000 -0.266 0.000 1.289 23 I HN 0.953 nan 8.210 nan 0.000 0.441 24 G N 4.185 113.122 108.800 0.228 0.000 2.631 24 G HA2 -0.107 3.856 3.960 0.005 0.000 0.504 24 G HA3 -0.107 3.856 3.960 0.005 0.000 0.504 24 G C -0.662 174.358 174.900 0.201 0.000 1.306 24 G CA -0.886 44.408 45.100 0.322 0.000 0.897 24 G HN 0.583 nan 8.290 nan 0.000 0.520 25 T N 3.248 117.910 114.554 0.181 0.000 2.965 25 T HA 0.647 5.000 4.350 0.005 0.000 0.306 25 T C -2.344 172.411 174.700 0.093 0.000 0.991 25 T CA -0.401 61.770 62.100 0.118 0.000 1.001 25 T CB 2.504 71.437 68.868 0.108 0.000 0.984 25 T HN 0.679 nan 8.240 nan 0.000 0.446 26 P HA 0.332 nan 4.420 nan 0.000 0.274 26 P C -2.847 174.500 177.300 0.079 0.000 1.246 26 P CA -1.712 61.424 63.100 0.060 0.000 0.795 26 P CB -0.424 31.298 31.700 0.036 0.000 1.006 27 P HA 0.135 nan 4.420 nan 0.000 0.268 27 P C -0.545 176.800 177.300 0.075 0.000 1.204 27 P CA 0.463 63.616 63.100 0.088 0.000 0.768 27 P CB 0.225 31.962 31.700 0.061 0.000 0.842 28 Q N 1.030 120.913 119.800 0.138 0.000 2.307 28 Q HA 0.371 4.714 4.340 0.005 0.000 0.262 28 Q C -0.298 175.680 176.000 -0.036 0.000 0.961 28 Q CA -0.402 55.437 55.803 0.059 0.000 0.882 28 Q CB 1.298 30.184 28.738 0.247 0.000 1.264 28 Q HN 0.325 nan 8.270 nan 0.000 0.446 29 T N 2.968 117.353 114.554 -0.282 0.000 2.845 29 T HA 0.545 4.898 4.350 0.005 0.000 0.288 29 T C -0.985 173.365 174.700 -0.583 0.000 0.980 29 T CA -0.059 61.898 62.100 -0.238 0.000 1.071 29 T CB 0.227 69.012 68.868 -0.138 0.000 0.941 29 T HN 0.253 nan 8.240 nan 0.000 0.487 30 F N 1.747 121.690 119.950 -0.012 0.000 2.565 30 F HA 0.442 4.971 4.527 0.005 0.000 0.313 30 F C 0.370 176.158 175.800 -0.021 0.000 1.091 30 F CA -1.225 56.755 58.000 -0.034 0.000 0.915 30 F CB 1.770 40.708 39.000 -0.104 0.000 1.208 30 F HN 0.222 nan 8.300 nan 0.000 0.453 31 K N 2.894 123.380 120.400 0.144 0.000 2.297 31 K HA 0.617 4.940 4.320 0.005 0.000 0.286 31 K C -0.874 175.760 176.600 0.057 0.000 1.053 31 K CA -0.550 55.822 56.287 0.141 0.000 0.940 31 K CB 1.241 33.760 32.500 0.031 0.000 1.019 31 K HN 0.465 nan 8.250 nan 0.000 0.475 32 V N -0.406 119.484 119.914 -0.040 0.000 2.876 32 V HA 0.498 4.621 4.120 0.005 0.000 0.312 32 V C -0.315 175.468 176.094 -0.518 0.000 1.085 32 V CA -1.182 60.901 62.300 -0.360 0.000 0.945 32 V CB 1.773 33.244 31.823 -0.587 0.000 1.017 32 V HN 0.355 nan 8.190 nan 0.000 0.428 33 V N 2.983 122.421 119.914 -0.793 0.000 2.607 33 V HA 0.462 4.585 4.120 0.005 0.000 0.289 33 V C -0.431 175.350 176.094 -0.521 0.000 1.053 33 V CA -0.027 61.888 62.300 -0.641 0.000 0.996 33 V CB 1.218 32.488 31.823 -0.921 0.000 0.995 33 V HN 0.731 nan 8.190 nan 0.000 0.476 34 F N 2.857 122.770 119.950 -0.063 0.000 2.391 34 F HA 0.410 4.939 4.527 0.005 0.000 0.359 34 F C 0.192 175.999 175.800 0.013 0.000 1.122 34 F CA -0.579 57.422 58.000 0.002 0.000 1.120 34 F CB 1.081 40.131 39.000 0.084 0.000 1.142 34 F HN 0.428 nan 8.300 nan 0.000 0.483 35 D N 1.898 122.311 120.400 0.022 0.000 2.453 35 D HA 0.145 4.788 4.640 0.005 0.000 0.238 35 D C 0.933 177.196 176.300 -0.061 0.000 1.088 35 D CA -0.431 53.541 54.000 -0.047 0.000 0.854 35 D CB 1.167 41.941 40.800 -0.043 0.000 1.076 35 D HN 0.548 nan 8.370 nan 0.000 0.533 36 T N -0.006 114.425 114.554 -0.205 0.000 3.072 36 T HA 0.044 4.397 4.350 0.005 0.000 0.266 36 T C 1.758 176.545 174.700 0.145 0.000 1.127 36 T CA 0.513 62.516 62.100 -0.161 0.000 1.107 36 T CB 0.019 68.454 68.868 -0.721 0.000 0.910 36 T HN 0.333 nan 8.240 nan 0.000 0.513 37 G N 1.043 109.904 108.800 0.101 0.000 2.920 37 G HA2 0.340 4.303 3.960 0.005 0.000 0.208 37 G HA3 0.340 4.303 3.960 0.005 0.000 0.208 37 G C 0.502 175.531 174.900 0.215 0.000 1.159 37 G CA 0.279 45.483 45.100 0.173 0.000 0.784 37 G HN 0.808 nan 8.290 nan 0.000 0.535 38 S N -2.176 113.654 115.700 0.217 0.000 2.705 38 S HA 0.640 5.113 4.470 0.005 0.000 0.280 38 S C -0.037 174.680 174.600 0.195 0.000 1.174 38 S CA -0.082 58.264 58.200 0.244 0.000 0.823 38 S CB 1.817 65.268 63.200 0.418 0.000 1.162 38 S HN -0.035 nan 8.310 nan 0.000 0.487 39 S N 0.071 115.875 115.700 0.173 0.000 2.847 39 S HA 0.377 4.850 4.470 0.005 0.000 0.254 39 S C -0.532 174.139 174.600 0.118 0.000 1.039 39 S CA -0.450 57.832 58.200 0.138 0.000 1.113 39 S CB -0.331 62.950 63.200 0.135 0.000 1.092 39 S HN 0.689 nan 8.310 nan 0.000 0.620 40 N N 0.980 119.767 118.700 0.146 0.000 2.417 40 N HA 0.566 5.309 4.740 0.005 0.000 0.300 40 N C -1.024 174.576 175.510 0.151 0.000 1.102 40 N CA -0.433 52.704 53.050 0.145 0.000 0.886 40 N CB 1.569 40.154 38.487 0.162 0.000 1.203 40 N HN -0.094 nan 8.380 nan 0.000 0.496 41 V N 2.858 122.837 119.914 0.107 0.000 2.439 41 V HA 0.572 4.695 4.120 0.005 0.000 0.282 41 V C -0.547 175.634 176.094 0.145 0.000 1.039 41 V CA -0.465 61.844 62.300 0.014 0.000 0.913 41 V CB 0.304 32.116 31.823 -0.019 0.000 0.983 41 V HN 0.661 nan 8.190 nan 0.000 0.460 42 W N 4.884 126.143 121.300 -0.070 0.000 3.167 42 W HA 0.834 5.497 4.660 0.005 0.000 0.324 42 W C -1.645 174.750 176.519 -0.208 0.000 1.230 42 W CA -1.160 56.134 57.345 -0.084 0.000 1.184 42 W CB 1.219 30.629 29.460 -0.084 0.000 1.414 42 W HN 0.548 nan 8.180 nan 0.000 0.551 43 V N -1.674 118.253 119.914 0.022 0.000 3.078 43 V HA 0.707 4.830 4.120 0.005 0.000 0.311 43 V C -2.877 173.286 176.094 0.115 0.000 1.138 43 V CA -3.089 59.071 62.300 -0.234 0.000 1.007 43 V CB 1.748 32.978 31.823 -0.990 0.000 1.045 43 V HN 0.316 nan 8.190 nan 0.000 0.432 44 P HA 0.265 nan 4.420 nan 0.000 0.268 44 P C -0.437 176.954 177.300 0.151 0.000 1.205 44 P CA 0.371 63.558 63.100 0.144 0.000 0.771 44 P CB 0.788 32.590 31.700 0.170 0.000 0.858 45 S N 0.968 116.731 115.700 0.106 0.000 2.578 45 S HA 0.222 4.695 4.470 0.005 0.000 0.283 45 S C 1.515 176.210 174.600 0.157 0.000 1.195 45 S CA -0.105 58.189 58.200 0.156 0.000 1.050 45 S CB 0.266 63.510 63.200 0.074 0.000 1.012 45 S HN 0.466 nan 8.310 nan 0.000 0.511 46 S N 3.898 119.691 115.700 0.155 0.000 2.420 46 S HA -0.135 4.338 4.470 0.005 0.000 0.237 46 S C 1.280 175.944 174.600 0.105 0.000 1.023 46 S CA 1.185 59.444 58.200 0.099 0.000 0.991 46 S CB -0.441 62.779 63.200 0.033 0.000 0.792 46 S HN 0.732 nan 8.310 nan 0.000 0.488 47 K N 0.481 120.972 120.400 0.151 0.000 2.486 47 K HA 0.231 4.554 4.320 0.005 0.000 0.194 47 K C 0.685 177.374 176.600 0.148 0.000 1.033 47 K CA 0.000 56.386 56.287 0.164 0.000 1.004 47 K CB -0.606 32.055 32.500 0.268 0.000 0.798 47 K HN 0.524 nan 8.250 nan 0.000 0.495 48 c N 1.909 120.583 118.600 0.124 0.000 2.633 48 c HA 0.119 4.692 4.570 0.005 0.000 0.415 48 c C 0.913 175.100 174.090 0.162 0.000 1.393 48 c CA -0.543 55.850 56.329 0.107 0.000 1.700 48 c CB -0.905 41.640 42.510 0.058 0.000 2.541 48 c HN 0.473 nan 8.230 nan 0.000 0.603 49 S N 4.848 120.685 115.700 0.229 0.000 2.563 49 S HA 0.056 4.529 4.470 0.005 0.000 0.294 49 S C 1.341 176.074 174.600 0.222 0.000 1.279 49 S CA -0.055 58.274 58.200 0.214 0.000 1.069 49 S CB 0.358 63.691 63.200 0.221 0.000 0.828 49 S HN 0.844 nan 8.310 nan 0.000 0.497 50 R N 4.083 124.659 120.500 0.127 0.000 2.307 50 R HA 0.119 4.462 4.340 0.005 0.000 0.199 50 R C 1.640 177.987 176.300 0.078 0.000 1.000 50 R CA 0.441 56.606 56.100 0.109 0.000 1.023 50 R CB -0.889 29.451 30.300 0.067 0.000 0.908 50 R HN 0.685 nan 8.270 nan 0.000 0.473 51 L N -0.238 121.000 121.223 0.025 0.000 2.362 51 L HA -0.089 4.254 4.340 0.005 0.000 0.219 51 L C 0.147 176.941 176.870 -0.127 0.000 1.134 51 L CA 0.729 55.526 54.840 -0.071 0.000 0.807 51 L CB -0.279 41.693 42.059 -0.145 0.000 0.927 51 L HN 0.039 nan 8.230 nan 0.000 0.447 52 Y N -0.099 120.233 120.300 0.053 0.000 2.504 52 Y HA 0.029 4.582 4.550 0.005 0.000 0.351 52 Y C 1.797 177.754 175.900 0.095 0.000 0.988 52 Y CA -0.195 57.943 58.100 0.063 0.000 1.239 52 Y CB 0.524 39.014 38.460 0.050 0.000 1.128 52 Y HN -0.077 nan 8.280 nan 0.000 0.525 53 T N 1.451 116.132 114.554 0.213 0.000 2.833 53 T HA -0.250 4.103 4.350 0.005 0.000 0.269 53 T C 2.182 177.059 174.700 0.295 0.000 1.054 53 T CA 1.415 63.651 62.100 0.226 0.000 1.135 53 T CB -0.095 68.862 68.868 0.148 0.000 0.869 53 T HN 0.792 nan 8.240 nan 0.000 0.466 54 A N 0.667 123.654 122.820 0.278 0.000 1.948 54 A HA -0.178 4.145 4.320 0.005 0.000 0.220 54 A C 2.652 180.466 177.584 0.383 0.000 1.177 54 A CA 1.627 53.872 52.037 0.347 0.000 0.636 54 A CB -1.350 17.831 19.000 0.301 0.000 0.815 54 A HN 0.644 nan 8.150 nan 0.000 0.449 55 c N -1.391 117.374 118.600 0.275 0.000 2.450 55 c HA 0.004 4.577 4.570 0.005 0.000 0.279 55 c C 2.690 176.889 174.090 0.182 0.000 1.335 55 c CA 0.834 57.293 56.329 0.217 0.000 1.749 55 c CB -1.114 41.503 42.510 0.179 0.000 1.963 55 c HN 0.483 nan 8.230 nan 0.000 0.501 56 V N -0.992 119.031 119.914 0.182 0.000 2.515 56 V HA -0.200 3.923 4.120 0.005 0.000 0.250 56 V C 1.716 177.779 176.094 -0.050 0.000 1.058 56 V CA 1.888 64.230 62.300 0.069 0.000 1.064 56 V CB -0.724 31.150 31.823 0.086 0.000 0.675 56 V HN 0.564 nan 8.190 nan 0.000 0.461 57 Y N -1.632 118.658 120.300 -0.017 0.000 2.457 57 Y HA 0.271 4.824 4.550 0.005 0.000 0.263 57 Y C 1.055 176.735 175.900 -0.367 0.000 1.164 57 Y CA -0.324 57.673 58.100 -0.172 0.000 1.274 57 Y CB 0.029 38.358 38.460 -0.217 0.000 1.097 57 Y HN 0.373 nan 8.280 nan 0.000 0.523 58 H N -1.207 117.935 119.070 0.120 0.000 2.710 58 H HA 0.368 4.927 4.556 0.005 0.000 0.361 58 H C -0.343 175.031 175.328 0.077 0.000 1.175 58 H CA -1.372 54.726 56.048 0.083 0.000 1.206 58 H CB 1.040 30.860 29.762 0.098 0.000 1.750 58 H HN -0.308 nan 8.280 nan 0.000 0.553 59 K N 1.481 122.011 120.400 0.218 0.000 2.401 59 K HA 0.196 4.519 4.320 0.005 0.000 0.278 59 K C -1.353 175.470 176.600 0.371 0.000 1.018 59 K CA 0.134 56.510 56.287 0.148 0.000 0.981 59 K CB 0.018 32.493 32.500 -0.043 0.000 0.933 59 K HN 0.424 nan 8.250 nan 0.000 0.477 60 L N 5.081 126.491 121.223 0.312 0.000 2.341 60 L HA 0.445 4.788 4.340 0.005 0.000 0.278 60 L C -0.376 176.772 176.870 0.464 0.000 1.005 60 L CA -1.241 53.817 54.840 0.363 0.000 0.818 60 L CB 1.129 43.304 42.059 0.193 0.000 1.259 60 L HN 0.558 nan 8.230 nan 0.000 0.418 61 F N 3.048 123.232 119.950 0.390 0.000 2.467 61 F HA 0.184 4.714 4.527 0.005 0.000 0.362 61 F C 0.208 176.121 175.800 0.187 0.000 1.090 61 F CA -0.131 58.085 58.000 0.361 0.000 1.202 61 F CB 0.518 39.618 39.000 0.166 0.000 1.113 61 F HN 0.388 nan 8.300 nan 0.000 0.541 62 D N 5.309 125.312 120.400 -0.661 0.000 2.461 62 D HA 0.350 4.993 4.640 0.005 0.000 0.240 62 D C 0.657 176.395 176.300 -0.937 0.000 1.094 62 D CA -0.026 53.638 54.000 -0.560 0.000 0.868 62 D CB 1.624 42.265 40.800 -0.265 0.000 1.062 62 D HN 0.694 nan 8.370 nan 0.000 0.530 63 A N 2.597 124.904 122.820 -0.855 0.000 1.972 63 A HA -0.133 4.190 4.320 0.005 0.000 0.219 63 A C 2.102 179.393 177.584 -0.487 0.000 1.169 63 A CA 1.247 52.811 52.037 -0.789 0.000 0.635 63 A CB -0.154 18.215 19.000 -1.051 0.000 0.810 63 A HN 0.519 nan 8.150 nan 0.000 0.446 64 S N 0.056 115.557 115.700 -0.332 0.000 2.465 64 S HA -0.113 4.360 4.470 0.005 0.000 0.241 64 S C 0.964 175.489 174.600 -0.125 0.000 1.000 64 S CA 1.330 59.427 58.200 -0.171 0.000 0.964 64 S CB -0.268 62.858 63.200 -0.123 0.000 0.763 64 S HN 0.605 nan 8.310 nan 0.000 0.512 65 D N 0.389 120.686 120.400 -0.172 0.000 2.360 65 D HA 0.145 4.788 4.640 0.005 0.000 0.210 65 D C 0.361 176.633 176.300 -0.047 0.000 1.047 65 D CA 0.245 54.183 54.000 -0.104 0.000 0.854 65 D CB 0.264 40.994 40.800 -0.116 0.000 0.936 65 D HN 0.173 nan 8.370 nan 0.000 0.514 66 S N 0.043 115.723 115.700 -0.034 0.000 2.433 66 S HA 0.229 4.702 4.470 0.005 0.000 0.310 66 S C 1.278 175.976 174.600 0.162 0.000 1.097 66 S CA -0.557 57.709 58.200 0.109 0.000 1.103 66 S CB 1.003 64.355 63.200 0.253 0.000 0.992 66 S HN 0.074 nan 8.310 nan 0.000 0.469 67 S N 3.174 118.959 115.700 0.142 0.000 2.489 67 S HA -0.051 4.422 4.470 0.005 0.000 0.228 67 S C 1.493 176.192 174.600 0.165 0.000 0.995 67 S CA 0.760 59.041 58.200 0.135 0.000 0.934 67 S CB -0.289 62.966 63.200 0.092 0.000 0.771 67 S HN 0.783 nan 8.310 nan 0.000 0.522 68 S N -0.360 115.459 115.700 0.198 0.000 2.556 68 S HA 0.215 4.688 4.470 0.005 0.000 0.216 68 S C 0.295 175.043 174.600 0.246 0.000 0.970 68 S CA -0.745 57.568 58.200 0.187 0.000 0.912 68 S CB -0.840 62.456 63.200 0.159 0.000 0.790 68 S HN 0.571 nan 8.310 nan 0.000 0.504 69 Y N 3.664 124.084 120.300 0.200 0.000 2.702 69 Y HA 0.327 4.880 4.550 0.005 0.000 0.336 69 Y C -0.217 175.788 175.900 0.175 0.000 1.235 69 Y CA 0.027 58.274 58.100 0.244 0.000 1.492 69 Y CB 0.449 39.088 38.460 0.298 0.000 1.308 69 Y HN -0.057 nan 8.280 nan 0.000 0.589 70 K N 6.356 126.411 120.400 -0.574 0.000 2.545 70 K HA 0.112 4.435 4.320 0.005 0.000 0.252 70 K C -0.795 175.295 176.600 -0.849 0.000 0.948 70 K CA -0.692 55.261 56.287 -0.556 0.000 0.827 70 K CB 1.013 33.385 32.500 -0.213 0.000 1.128 70 K HN 0.884 nan 8.250 nan 0.000 0.429 71 H N 3.145 121.706 119.070 -0.848 0.000 2.871 71 H HA 0.044 4.603 4.556 0.005 0.000 0.355 71 H C -0.381 174.836 175.328 -0.185 0.000 1.092 71 H CA 1.288 57.085 56.048 -0.419 0.000 1.420 71 H CB 0.955 30.667 29.762 -0.084 0.000 1.400 71 H HN 0.718 nan 8.280 nan 0.000 0.604 72 N N 1.840 120.073 118.700 -0.779 0.000 3.225 72 N HA 0.019 4.762 4.740 0.005 0.000 0.250 72 N C 1.017 176.103 175.510 -0.708 0.000 0.980 72 N CA 0.804 53.505 53.050 -0.581 0.000 1.117 72 N CB 0.403 38.728 38.487 -0.271 0.000 1.488 72 N HN 0.836 nan 8.380 nan 0.000 0.833 73 G N 0.809 109.387 108.800 -0.370 0.000 2.175 73 G HA2 -0.215 3.748 3.960 0.005 0.000 0.244 73 G HA3 -0.215 3.748 3.960 0.005 0.000 0.244 73 G C -0.056 174.829 174.900 -0.025 0.000 0.982 73 G CA 0.687 45.677 45.100 -0.184 0.000 0.641 73 G HN 0.472 nan 8.290 nan 0.000 0.527 74 T N 1.428 115.963 114.554 -0.031 0.000 2.902 74 T HA 0.403 4.756 4.350 0.005 0.000 0.301 74 T C 0.442 175.167 174.700 0.041 0.000 1.012 74 T CA 0.418 62.514 62.100 -0.006 0.000 1.151 74 T CB 1.461 70.311 68.868 -0.030 0.000 0.946 74 T HN 0.399 nan 8.240 nan 0.000 0.542 75 E N 1.245 121.464 120.200 0.032 0.000 2.373 75 E HA 0.434 4.787 4.350 0.005 0.000 0.267 75 E C -0.765 175.833 176.600 -0.003 0.000 1.032 75 E CA -0.298 56.126 56.400 0.040 0.000 0.889 75 E CB 0.477 30.189 29.700 0.020 0.000 0.984 75 E HN 0.400 nan 8.360 nan 0.000 0.425 76 L N 2.727 123.933 121.223 -0.028 0.000 2.476 76 L HA 0.466 4.809 4.340 0.005 0.000 0.269 76 L C -1.309 175.496 176.870 -0.107 0.000 0.965 76 L CA -0.061 54.736 54.840 -0.071 0.000 0.845 76 L CB 2.292 44.296 42.059 -0.092 0.000 1.259 76 L HN 0.451 nan 8.230 nan 0.000 0.403 77 T N 6.153 120.641 114.554 -0.110 0.000 2.792 77 T HA 0.611 4.964 4.350 0.005 0.000 0.280 77 T C -0.561 174.032 174.700 -0.180 0.000 0.990 77 T CA -0.260 61.755 62.100 -0.143 0.000 0.960 77 T CB 1.003 69.809 68.868 -0.103 0.000 0.939 77 T HN 0.439 nan 8.240 nan 0.000 0.439 78 L N 4.066 125.134 121.223 -0.258 0.000 2.318 78 L HA 0.516 4.859 4.340 0.005 0.000 0.277 78 L C 0.301 176.926 176.870 -0.408 0.000 1.008 78 L CA -0.729 53.891 54.840 -0.367 0.000 0.846 78 L CB 1.121 42.910 42.059 -0.449 0.000 1.220 78 L HN 0.373 nan 8.230 nan 0.000 0.423 79 R N 2.917 123.216 120.500 -0.335 0.000 2.198 79 R HA 0.458 4.801 4.340 0.005 0.000 0.339 79 R C -1.078 175.068 176.300 -0.256 0.000 1.020 79 R CA -0.459 55.520 56.100 -0.202 0.000 0.864 79 R CB 0.914 31.156 30.300 -0.096 0.000 1.105 79 R HN 0.337 nan 8.270 nan 0.000 0.463 80 Y N -0.087 120.245 120.300 0.053 0.000 2.458 80 Y HA 0.090 4.643 4.550 0.005 0.000 0.322 80 Y C 1.805 177.735 175.900 0.050 0.000 1.259 80 Y CA -0.386 57.756 58.100 0.071 0.000 1.302 80 Y CB 1.280 39.804 38.460 0.108 0.000 1.314 80 Y HN 0.504 nan 8.280 nan 0.000 0.509 81 S N -0.459 115.379 115.700 0.230 0.000 2.399 81 S HA -0.148 4.325 4.470 0.005 0.000 0.231 81 S C 1.375 176.039 174.600 0.106 0.000 1.022 81 S CA 1.929 60.210 58.200 0.134 0.000 0.983 81 S CB -0.547 62.723 63.200 0.116 0.000 0.803 81 S HN 0.879 nan 8.310 nan 0.000 0.480 82 T N -2.418 112.201 114.554 0.109 0.000 3.084 82 T HA 0.625 4.978 4.350 0.005 0.000 0.270 82 T C 0.396 175.101 174.700 0.009 0.000 1.008 82 T CA 0.190 62.309 62.100 0.030 0.000 0.900 82 T CB 0.723 69.577 68.868 -0.024 0.000 1.084 82 T HN 0.494 nan 8.240 nan 0.000 0.538 83 G N -0.069 108.797 108.800 0.110 0.000 2.356 83 G HA2 0.507 4.470 3.960 0.005 0.000 0.294 83 G HA3 0.507 4.470 3.960 0.005 0.000 0.294 83 G C -1.658 173.400 174.900 0.263 0.000 1.423 83 G CA -0.643 44.532 45.100 0.125 0.000 0.806 83 G HN 0.203 nan 8.290 nan 0.000 0.527 84 T N -0.362 114.338 114.554 0.244 0.000 2.912 84 T HA 0.746 5.098 4.350 0.005 0.000 0.299 84 T C -0.286 174.439 174.700 0.042 0.000 1.052 84 T CA -0.280 61.897 62.100 0.129 0.000 0.996 84 T CB 1.684 70.573 68.868 0.034 0.000 1.070 84 T HN 1.643 nan 8.240 nan 0.000 0.465 85 V N -0.758 119.043 119.914 -0.188 0.000 3.040 85 V HA 1.009 5.132 4.120 0.005 0.000 0.312 85 V C -0.457 175.395 176.094 -0.404 0.000 1.115 85 V CA -0.809 61.206 62.300 -0.477 0.000 0.998 85 V CB 1.988 33.167 31.823 -1.074 0.000 1.042 85 V HN 0.874 nan 8.190 nan 0.000 0.433 86 S N 0.487 115.953 115.700 -0.389 0.000 2.546 86 S HA 0.987 5.460 4.470 0.005 0.000 0.274 86 S C -0.114 174.330 174.600 -0.259 0.000 1.121 86 S CA 0.428 58.467 58.200 -0.269 0.000 0.887 86 S CB 1.613 64.715 63.200 -0.164 0.000 1.094 86 S HN 2.048 nan 8.310 nan 0.000 0.474 87 G N 1.883 110.575 108.800 -0.181 0.000 2.619 87 G HA2 0.580 4.543 3.960 0.005 0.000 0.146 87 G HA3 0.580 4.543 3.960 0.005 0.000 0.146 87 G C -1.710 173.190 174.900 -0.001 0.000 1.192 87 G CA -0.053 44.972 45.100 -0.125 0.000 1.063 87 G HN 1.282 nan 8.290 nan 0.000 0.538 88 F N -0.638 119.258 119.950 -0.090 0.000 2.631 88 F HA 0.821 5.351 4.527 0.005 0.000 0.308 88 F C -0.855 174.861 175.800 -0.139 0.000 1.097 88 F CA -1.494 56.450 58.000 -0.095 0.000 0.952 88 F CB 1.186 40.149 39.000 -0.062 0.000 1.307 88 F HN 0.428 nan 8.300 nan 0.000 0.450 89 L N 2.658 123.865 121.223 -0.026 0.000 2.397 89 L HA 0.576 4.919 4.340 0.005 0.000 0.271 89 L C -0.074 176.690 176.870 -0.177 0.000 1.148 89 L CA -0.018 54.715 54.840 -0.179 0.000 0.825 89 L CB 1.282 43.264 42.059 -0.129 0.000 1.117 89 L HN 0.836 nan 8.230 nan 0.000 0.456 90 S N 1.428 116.843 115.700 -0.475 0.000 2.579 90 S HA 0.424 4.897 4.470 0.005 0.000 0.272 90 S C -1.248 173.008 174.600 -0.574 0.000 1.141 90 S CA -0.744 57.195 58.200 -0.435 0.000 0.843 90 S CB 2.375 65.393 63.200 -0.304 0.000 1.122 90 S HN 0.576 nan 8.310 nan 0.000 0.468 91 Q N 1.091 120.727 119.800 -0.273 0.000 2.340 91 Q HA 0.595 4.938 4.340 0.005 0.000 0.268 91 Q C -1.897 174.199 176.000 0.159 0.000 1.031 91 Q CA -0.435 55.330 55.803 -0.063 0.000 0.804 91 Q CB 1.490 30.180 28.738 -0.080 0.000 1.286 91 Q HN 0.691 nan 8.270 nan 0.000 0.448 92 D N 2.363 122.966 120.400 0.337 0.000 2.759 92 D HA 0.409 5.052 4.640 0.005 0.000 0.321 92 D C -1.047 175.356 176.300 0.173 0.000 1.267 92 D CA -0.525 53.660 54.000 0.308 0.000 0.933 92 D CB 1.558 42.629 40.800 0.451 0.000 1.431 92 D HN 0.600 nan 8.370 nan 0.000 0.504 93 I N 1.511 122.161 120.570 0.133 0.000 2.474 93 I HA 0.299 4.472 4.170 0.005 0.000 0.287 93 I C -0.009 176.122 176.117 0.023 0.000 1.048 93 I CA -0.148 61.196 61.300 0.074 0.000 1.383 93 I CB 0.812 38.859 38.000 0.079 0.000 1.412 93 I HN 0.153 nan 8.210 nan 0.000 0.531 94 I N 4.975 125.541 120.570 -0.007 0.000 2.466 94 I HA 0.214 4.387 4.170 0.005 0.000 0.289 94 I C -0.046 176.068 176.117 -0.006 0.000 1.026 94 I CA -0.405 60.867 61.300 -0.046 0.000 1.078 94 I CB 2.115 40.046 38.000 -0.114 0.000 1.249 94 I HN 0.446 nan 8.210 nan 0.000 0.429 95 T N 5.991 120.550 114.554 0.009 0.000 2.799 95 T HA 0.530 4.883 4.350 0.005 0.000 0.286 95 T C -1.050 173.672 174.700 0.036 0.000 0.973 95 T CA -0.384 61.730 62.100 0.024 0.000 1.035 95 T CB 1.035 69.922 68.868 0.031 0.000 0.932 95 T HN 0.369 nan 8.240 nan 0.000 0.469 96 V N 5.437 125.375 119.914 0.039 0.000 2.524 96 V HA 0.655 4.778 4.120 0.005 0.000 0.297 96 V C 0.571 176.678 176.094 0.022 0.000 1.035 96 V CA 0.422 62.758 62.300 0.059 0.000 0.867 96 V CB 0.839 32.726 31.823 0.107 0.000 1.004 96 V HN 1.275 nan 8.190 nan 0.000 0.426 97 G N 4.702 113.509 108.800 0.012 0.000 2.356 97 G HA2 0.050 4.013 3.960 0.005 0.000 0.296 97 G HA3 0.050 4.013 3.960 0.005 0.000 0.296 97 G C 1.453 176.356 174.900 0.005 0.000 1.022 97 G CA 1.151 46.246 45.100 -0.008 0.000 0.961 97 G HN 2.642 nan 8.290 nan 0.000 0.510 98 G N -1.532 107.277 108.800 0.014 0.000 2.234 98 G HA2 -0.304 3.659 3.960 0.005 0.000 0.260 98 G HA3 -0.304 3.659 3.960 0.005 0.000 0.260 98 G C 0.529 175.436 174.900 0.013 0.000 0.987 98 G CA 0.500 45.609 45.100 0.014 0.000 0.625 98 G HN 1.305 nan 8.290 nan 0.000 0.532 99 I N 2.461 123.038 120.570 0.011 0.000 2.395 99 I HA 0.437 4.610 4.170 0.005 0.000 0.289 99 I C 0.888 177.011 176.117 0.010 0.000 1.023 99 I CA 0.211 61.516 61.300 0.007 0.000 1.350 99 I CB 1.462 39.464 38.000 0.002 0.000 1.409 99 I HN 0.267 nan 8.210 nan 0.000 0.507 100 T N 3.894 118.454 114.554 0.009 0.000 2.797 100 T HA 0.659 5.012 4.350 0.005 0.000 0.279 100 T C -0.653 174.051 174.700 0.007 0.000 0.991 100 T CA -0.768 61.340 62.100 0.013 0.000 0.979 100 T CB 1.859 70.739 68.868 0.020 0.000 0.943 100 T HN 0.359 nan 8.240 nan 0.000 0.444 101 V N 2.522 122.440 119.914 0.008 0.000 2.841 101 V HA 0.610 4.733 4.120 0.005 0.000 0.310 101 V C -0.369 175.735 176.094 0.017 0.000 1.090 101 V CA -0.504 61.799 62.300 0.005 0.000 0.930 101 V CB 2.482 34.303 31.823 -0.005 0.000 1.014 101 V HN 1.144 nan 8.190 nan 0.000 0.425 102 T N 5.589 120.156 114.554 0.022 0.000 2.761 102 T HA 0.469 4.822 4.350 0.005 0.000 0.296 102 T C -0.545 174.180 174.700 0.042 0.000 0.934 102 T CA 0.235 62.358 62.100 0.038 0.000 1.091 102 T CB 0.789 69.675 68.868 0.031 0.000 0.896 102 T HN 0.746 nan 8.240 nan 0.000 0.515 103 Q N 3.168 123.012 119.800 0.075 0.000 2.305 103 Q HA 0.447 4.790 4.340 0.005 0.000 0.271 103 Q C -1.009 175.087 176.000 0.159 0.000 1.046 103 Q CA -0.689 55.171 55.803 0.094 0.000 0.798 103 Q CB 1.218 30.001 28.738 0.076 0.000 1.286 103 Q HN 0.443 nan 8.270 nan 0.000 0.435 104 M N 4.723 124.373 119.600 0.083 0.000 2.200 104 M HA 0.371 4.854 4.480 0.005 0.000 0.355 104 M C -0.848 175.502 176.300 0.084 0.000 1.283 104 M CA -0.001 55.306 55.300 0.013 0.000 1.124 104 M CB -0.360 32.216 32.600 -0.040 0.000 1.625 104 M HN 0.682 nan 8.290 nan 0.000 0.463 105 F N 0.065 119.956 119.950 -0.100 0.000 2.643 105 F HA 0.851 5.381 4.527 0.005 0.000 0.314 105 F C 0.002 175.723 175.800 -0.133 0.000 1.096 105 F CA -1.522 56.405 58.000 -0.121 0.000 0.953 105 F CB 0.834 39.717 39.000 -0.196 0.000 1.345 105 F HN 0.524 nan 8.300 nan 0.000 0.468 106 G N 0.789 109.597 108.800 0.014 0.000 2.339 106 G HA2 0.423 4.386 3.960 0.005 0.000 0.287 106 G HA3 0.423 4.386 3.960 0.005 0.000 0.287 106 G C -1.131 173.695 174.900 -0.124 0.000 1.163 106 G CA -0.590 44.429 45.100 -0.134 0.000 0.872 106 G HN 0.705 nan 8.290 nan 0.000 0.464 107 E N 1.695 121.597 120.200 -0.497 0.000 2.089 107 E HA 0.198 4.551 4.350 0.005 0.000 0.284 107 E C -0.388 175.935 176.600 -0.462 0.000 1.023 107 E CA -0.354 55.761 56.400 -0.473 0.000 0.819 107 E CB 1.858 31.019 29.700 -0.898 0.000 1.076 107 E HN 0.162 nan 8.360 nan 0.000 0.396 108 V N 3.659 123.449 119.914 -0.207 0.000 2.455 108 V HA 0.019 4.142 4.120 0.005 0.000 0.273 108 V C 1.294 177.262 176.094 -0.210 0.000 1.045 108 V CA 0.393 62.528 62.300 -0.276 0.000 0.976 108 V CB 1.141 32.713 31.823 -0.417 0.000 0.993 108 V HN 0.828 nan 8.190 nan 0.000 0.475 109 T N 0.792 115.224 114.554 -0.203 0.000 2.985 109 T HA 0.300 4.653 4.350 0.005 0.000 0.254 109 T C 0.321 174.837 174.700 -0.307 0.000 1.021 109 T CA -0.149 61.883 62.100 -0.113 0.000 0.957 109 T CB 0.200 69.106 68.868 0.063 0.000 1.047 109 T HN 0.617 nan 8.240 nan 0.000 0.511 110 E N 1.116 121.030 120.200 -0.476 0.000 2.220 110 E HA 0.518 4.871 4.350 0.005 0.000 0.256 110 E C -1.532 174.587 176.600 -0.802 0.000 0.881 110 E CA -0.246 55.639 56.400 -0.857 0.000 0.766 110 E CB 2.024 31.492 29.700 -0.386 0.000 1.187 110 E HN 0.254 nan 8.360 nan 0.000 0.419 111 M N 4.287 123.276 119.600 -1.017 0.000 1.996 111 M HA 0.339 4.822 4.480 0.005 0.000 0.268 111 M C -2.817 173.436 176.300 -0.080 0.000 0.888 111 M CA -1.962 53.017 55.300 -0.535 0.000 0.939 111 M CB 1.443 33.758 32.600 -0.475 0.000 1.736 111 M HN 0.119 nan 8.290 nan 0.000 0.407 112 P HA 0.057 nan 4.420 nan 0.000 0.265 112 P C 0.025 177.518 177.300 0.321 0.000 1.187 112 P CA 0.243 63.517 63.100 0.290 0.000 0.766 112 P CB 0.784 32.632 31.700 0.246 0.000 0.820 113 A N 3.355 126.309 122.820 0.224 0.000 1.972 113 A HA -0.083 4.240 4.320 0.005 0.000 0.219 113 A C 0.681 178.309 177.584 0.073 0.000 1.169 113 A CA 1.462 53.588 52.037 0.148 0.000 0.635 113 A CB -0.802 18.250 19.000 0.086 0.000 0.810 113 A HN 0.474 nan 8.150 nan 0.000 0.446 114 L N -0.174 121.069 121.223 0.033 0.000 2.313 114 L HA 0.382 4.725 4.340 0.005 0.000 0.283 114 L C -1.698 175.067 176.870 -0.175 0.000 1.013 114 L CA -1.285 53.500 54.840 -0.091 0.000 0.816 114 L CB 1.860 43.861 42.059 -0.097 0.000 1.236 114 L HN 0.030 nan 8.230 nan 0.000 0.419 115 P HA 0.088 nan 4.420 nan 0.000 0.262 115 P C 0.999 178.033 177.300 -0.443 0.000 1.304 115 P CA 0.271 63.096 63.100 -0.458 0.000 0.859 115 P CB 0.162 31.549 31.700 -0.523 0.000 1.310 116 F N -0.545 119.369 119.950 -0.061 0.000 2.407 116 F HA 0.026 4.556 4.527 0.005 0.000 0.299 116 F C 2.405 178.203 175.800 -0.003 0.000 1.097 116 F CA 0.768 58.718 58.000 -0.085 0.000 1.422 116 F CB -0.865 38.093 39.000 -0.070 0.000 1.067 116 F HN -0.174 nan 8.300 nan 0.000 0.539 117 M N -0.619 119.054 119.600 0.122 0.000 2.460 117 M HA -0.093 4.390 4.480 0.005 0.000 0.263 117 M C 1.432 177.687 176.300 -0.075 0.000 1.071 117 M CA 1.084 56.396 55.300 0.020 0.000 1.096 117 M CB -0.675 31.884 32.600 -0.068 0.000 1.408 117 M HN 0.166 nan 8.290 nan 0.000 0.463 118 L N -1.027 120.136 121.223 -0.101 0.000 2.585 118 L HA 0.282 4.625 4.340 0.005 0.000 0.226 118 L C 0.943 177.700 176.870 -0.189 0.000 1.113 118 L CA 0.027 54.786 54.840 -0.135 0.000 0.876 118 L CB -0.949 41.030 42.059 -0.135 0.000 1.072 118 L HN -0.001 nan 8.230 nan 0.000 0.468 119 A N -0.582 122.082 122.820 -0.260 0.000 2.328 119 A HA 0.314 4.637 4.320 0.005 0.000 0.284 119 A C 1.177 178.485 177.584 -0.460 0.000 1.160 119 A CA -0.343 51.360 52.037 -0.555 0.000 0.818 119 A CB 0.420 18.851 19.000 -0.949 0.000 1.087 119 A HN 0.185 nan 8.150 nan 0.000 0.504 120 E N 1.274 121.138 120.200 -0.560 0.000 2.285 120 E HA -0.017 4.336 4.350 0.005 0.000 0.194 120 E C -0.001 176.282 176.600 -0.529 0.000 0.997 120 E CA 0.632 56.719 56.400 -0.521 0.000 0.845 120 E CB -0.123 29.211 29.700 -0.610 0.000 0.782 120 E HN 0.737 nan 8.360 nan 0.000 0.491 121 F N -0.474 119.199 119.950 -0.462 0.000 2.411 121 F HA 0.386 4.916 4.527 0.005 0.000 0.324 121 F C 1.038 176.723 175.800 -0.191 0.000 1.086 121 F CA -1.001 56.725 58.000 -0.456 0.000 1.028 121 F CB 0.593 39.316 39.000 -0.462 0.000 1.284 121 F HN -0.362 nan 8.300 nan 0.000 0.501 122 D N 0.054 120.486 120.400 0.055 0.000 2.259 122 D HA 0.235 4.878 4.640 0.005 0.000 0.216 122 D C 0.846 176.997 176.300 -0.247 0.000 0.961 122 D CA 1.070 55.042 54.000 -0.046 0.000 0.878 122 D CB 0.380 41.312 40.800 0.221 0.000 1.009 122 D HN 0.737 nan 8.370 nan 0.000 0.490 123 G N -0.267 108.333 108.800 -0.334 0.000 2.975 123 G HA2 0.527 4.490 3.960 0.005 0.000 0.291 123 G HA3 0.527 4.490 3.960 0.005 0.000 0.291 123 G C -1.562 172.764 174.900 -0.957 0.000 1.334 123 G CA -0.315 44.139 45.100 -1.077 0.000 0.843 123 G HN -0.035 nan 8.290 nan 0.000 0.548 124 V N -0.348 118.761 119.914 -1.342 0.000 2.709 124 V HA 0.572 4.695 4.120 0.005 0.000 0.308 124 V C -0.703 175.018 176.094 -0.622 0.000 1.062 124 V CA -0.647 61.152 62.300 -0.835 0.000 0.901 124 V CB 1.940 33.439 31.823 -0.540 0.000 1.003 124 V HN 0.540 nan 8.190 nan 0.000 0.425 125 V N 3.390 122.986 119.914 -0.529 0.000 2.326 125 V HA 0.581 4.704 4.120 0.005 0.000 0.281 125 V C 0.777 176.776 176.094 -0.158 0.000 1.015 125 V CA -0.381 61.699 62.300 -0.366 0.000 0.823 125 V CB 1.480 32.987 31.823 -0.527 0.000 1.009 125 V HN 0.992 nan 8.190 nan 0.000 0.436 126 G N 4.888 113.663 108.800 -0.041 0.000 2.380 126 G HA2 0.426 4.389 3.960 0.005 0.000 0.262 126 G HA3 0.426 4.389 3.960 0.005 0.000 0.262 126 G C 0.438 175.352 174.900 0.023 0.000 1.243 126 G CA -0.405 44.718 45.100 0.038 0.000 0.865 126 G HN 0.530 nan 8.290 nan 0.000 0.513 127 M N 2.609 122.206 119.600 -0.005 0.000 2.405 127 M HA 0.202 4.685 4.480 0.005 0.000 0.292 127 M C 1.298 177.699 176.300 0.169 0.000 1.111 127 M CA -0.659 54.575 55.300 -0.111 0.000 0.979 127 M CB 0.310 32.632 32.600 -0.465 0.000 1.426 127 M HN 0.545 nan 8.290 nan 0.000 0.509 128 G N 0.156 109.097 108.800 0.236 0.000 2.553 128 G HA2 0.439 4.402 3.960 0.005 0.000 0.278 128 G HA3 0.439 4.402 3.960 0.005 0.000 0.278 128 G C -0.652 174.319 174.900 0.120 0.000 1.349 128 G CA -0.447 44.843 45.100 0.317 0.000 1.037 128 G HN 0.150 nan 8.290 nan 0.000 0.508 129 F N -1.330 118.636 119.950 0.026 0.000 2.380 129 F HA 0.346 4.876 4.527 0.005 0.000 0.321 129 F C 1.640 177.450 175.800 0.017 0.000 1.103 129 F CA -0.463 57.530 58.000 -0.012 0.000 1.067 129 F CB 1.503 40.411 39.000 -0.153 0.000 1.265 129 F HN 0.285 nan 8.300 nan 0.000 0.517 130 I N 0.730 121.440 120.570 0.232 0.000 2.423 130 I HA -0.257 3.916 4.170 0.005 0.000 0.254 130 I C 1.707 177.882 176.117 0.097 0.000 1.151 130 I CA 1.402 62.781 61.300 0.133 0.000 1.421 130 I CB -0.067 37.993 38.000 0.100 0.000 1.079 130 I HN 0.677 nan 8.210 nan 0.000 0.431 131 E N 0.366 120.621 120.200 0.093 0.000 2.160 131 E HA -0.250 4.103 4.350 0.005 0.000 0.195 131 E C 1.834 178.452 176.600 0.030 0.000 0.991 131 E CA 1.084 57.499 56.400 0.026 0.000 0.810 131 E CB -0.058 29.615 29.700 -0.044 0.000 0.742 131 E HN 0.485 nan 8.360 nan 0.000 0.466 132 Q N -0.553 119.287 119.800 0.066 0.000 2.360 132 Q HA 0.271 4.614 4.340 0.005 0.000 0.202 132 Q C -0.063 175.972 176.000 0.060 0.000 0.915 132 Q CA 0.220 56.061 55.803 0.063 0.000 0.943 132 Q CB 0.546 29.341 28.738 0.095 0.000 1.064 132 Q HN 0.162 nan 8.270 nan 0.000 0.511 133 A N 1.629 124.488 122.820 0.064 0.000 2.488 133 A HA 0.247 4.570 4.320 0.005 0.000 0.249 133 A C 0.169 177.764 177.584 0.018 0.000 1.083 133 A CA -0.253 51.815 52.037 0.050 0.000 0.768 133 A CB 0.109 19.143 19.000 0.057 0.000 1.017 133 A HN 0.097 nan 8.150 nan 0.000 0.496 134 I N 1.922 122.492 120.570 -0.000 0.000 2.474 134 I HA 0.361 4.534 4.170 0.005 0.000 0.287 134 I C 1.498 177.603 176.117 -0.020 0.000 1.048 134 I CA 1.306 62.591 61.300 -0.025 0.000 1.383 134 I CB 0.138 38.101 38.000 -0.061 0.000 1.412 134 I HN 1.120 nan 8.210 nan 0.000 0.531 135 G N 5.839 114.625 108.800 -0.022 0.000 2.155 135 G HA2 -0.356 3.607 3.960 0.005 0.000 0.257 135 G HA3 -0.356 3.607 3.960 0.005 0.000 0.257 135 G C 0.836 175.729 174.900 -0.012 0.000 0.983 135 G CA 0.355 45.442 45.100 -0.021 0.000 0.676 135 G HN 0.738 nan 8.290 nan 0.000 0.528 136 R N -2.371 118.127 120.500 -0.004 0.000 3.627 136 R HA -0.188 4.155 4.340 0.005 0.000 0.281 136 R C 0.710 177.015 176.300 0.007 0.000 1.140 136 R CA 0.934 57.036 56.100 0.005 0.000 0.761 136 R CB -2.159 28.141 30.300 0.000 0.000 1.181 136 R HN 1.286 nan 8.270 nan 0.000 0.472 137 V N 1.020 120.940 119.914 0.009 0.000 2.583 137 V HA 0.167 4.290 4.120 0.005 0.000 0.287 137 V C 0.721 176.832 176.094 0.028 0.000 1.051 137 V CA 0.071 62.377 62.300 0.010 0.000 1.010 137 V CB 1.657 33.482 31.823 0.003 0.000 0.988 137 V HN 0.254 nan 8.190 nan 0.000 0.478 138 T N 10.100 124.670 114.554 0.026 0.000 2.829 138 T HA 0.219 4.572 4.350 0.005 0.000 0.293 138 T C -2.410 172.319 174.700 0.047 0.000 0.970 138 T CA -0.164 61.958 62.100 0.036 0.000 1.168 138 T CB 0.618 69.501 68.868 0.025 0.000 0.911 138 T HN 0.689 nan 8.240 nan 0.000 0.535 139 P HA 0.258 nan 4.420 nan 0.000 0.274 139 P C 1.180 178.523 177.300 0.071 0.000 1.237 139 P CA -0.589 62.557 63.100 0.076 0.000 0.793 139 P CB 0.660 32.421 31.700 0.100 0.000 0.977 140 I N 1.022 121.635 120.570 0.071 0.000 2.208 140 I HA -0.288 3.885 4.170 0.005 0.000 0.245 140 I C 1.863 178.022 176.117 0.071 0.000 1.097 140 I CA 1.603 62.938 61.300 0.059 0.000 1.363 140 I CB -0.212 37.819 38.000 0.052 0.000 1.051 140 I HN 0.224 nan 8.210 nan 0.000 0.413 141 F N 1.850 121.783 119.950 -0.029 0.000 2.134 141 F HA -0.267 4.263 4.527 0.005 0.000 0.299 141 F C 1.957 177.772 175.800 0.024 0.000 1.097 141 F CA 2.120 60.110 58.000 -0.017 0.000 1.264 141 F CB -0.454 38.524 39.000 -0.036 0.000 1.001 141 F HN 0.179 nan 8.300 nan 0.000 0.479 142 D N -0.227 120.204 120.400 0.052 0.000 2.104 142 D HA -0.216 4.427 4.640 0.005 0.000 0.194 142 D C 1.863 178.119 176.300 -0.073 0.000 0.994 142 D CA 1.827 55.822 54.000 -0.009 0.000 0.830 142 D CB -0.648 40.181 40.800 0.049 0.000 0.959 142 D HN 0.397 nan 8.370 nan 0.000 0.452 143 N N -0.231 118.441 118.700 -0.047 0.000 2.149 143 N HA -0.094 4.649 4.740 0.005 0.000 0.188 143 N C 1.720 177.172 175.510 -0.097 0.000 1.019 143 N CA 0.539 53.558 53.050 -0.051 0.000 0.857 143 N CB -0.000 38.476 38.487 -0.018 0.000 0.997 143 N HN 0.170 nan 8.380 nan 0.000 0.426 144 I N 0.628 121.097 120.570 -0.168 0.000 2.353 144 I HA -0.180 3.993 4.170 0.005 0.000 0.248 144 I C 1.906 177.866 176.117 -0.263 0.000 1.119 144 I CA 0.800 61.972 61.300 -0.214 0.000 1.417 144 I CB -0.121 37.714 38.000 -0.275 0.000 1.078 144 I HN 0.132 nan 8.210 nan 0.000 0.421 145 I N 0.238 120.588 120.570 -0.367 0.000 2.208 145 I HA -0.294 3.879 4.170 0.005 0.000 0.245 145 I C 2.518 178.557 176.117 -0.130 0.000 1.097 145 I CA 1.258 62.397 61.300 -0.268 0.000 1.363 145 I CB -0.300 37.554 38.000 -0.244 0.000 1.051 145 I HN 0.135 nan 8.210 nan 0.000 0.413 146 S N 0.110 115.749 115.700 -0.101 0.000 2.440 146 S HA -0.233 4.240 4.470 0.005 0.000 0.238 146 S C 1.826 176.397 174.600 -0.048 0.000 1.010 146 S CA 1.157 59.324 58.200 -0.056 0.000 0.972 146 S CB -0.265 62.910 63.200 -0.041 0.000 0.774 146 S HN 0.518 nan 8.310 nan 0.000 0.501 147 Q N -0.015 119.748 119.800 -0.061 0.000 2.378 147 Q HA 0.128 4.471 4.340 0.005 0.000 0.205 147 Q C 1.345 177.323 176.000 -0.037 0.000 0.954 147 Q CA 0.387 56.164 55.803 -0.044 0.000 0.901 147 Q CB -0.117 28.594 28.738 -0.045 0.000 0.981 147 Q HN 0.590 nan 8.270 nan 0.000 0.483 148 G N 1.285 110.058 108.800 -0.046 0.000 2.323 148 G HA2 -0.259 3.704 3.960 0.005 0.000 0.292 148 G HA3 -0.259 3.704 3.960 0.005 0.000 0.292 148 G C 0.637 175.523 174.900 -0.023 0.000 1.040 148 G CA 0.506 45.587 45.100 -0.031 0.000 0.942 148 G HN 0.397 nan 8.290 nan 0.000 0.506 149 V N -3.329 116.567 119.914 -0.030 0.000 3.379 149 V HA 0.495 4.618 4.120 0.005 0.000 0.249 149 V C 1.504 177.595 176.094 -0.005 0.000 1.184 149 V CA 0.275 62.566 62.300 -0.015 0.000 1.106 149 V CB -0.048 31.766 31.823 -0.015 0.000 0.826 149 V HN 0.337 nan 8.190 nan 0.000 0.465 150 L N 1.754 122.970 121.223 -0.012 0.000 2.416 150 L HA 0.305 4.648 4.340 0.005 0.000 0.272 150 L C 1.884 178.774 176.870 0.034 0.000 1.161 150 L CA -0.198 54.654 54.840 0.020 0.000 0.845 150 L CB 0.664 42.739 42.059 0.028 0.000 1.119 150 L HN 0.103 nan 8.230 nan 0.000 0.464 151 K N 2.115 122.543 120.400 0.048 0.000 2.063 151 K HA -0.065 4.258 4.320 0.005 0.000 0.208 151 K C 0.191 176.822 176.600 0.052 0.000 1.048 151 K CA 1.534 57.848 56.287 0.045 0.000 0.928 151 K CB 0.227 32.758 32.500 0.050 0.000 0.713 151 K HN 0.629 nan 8.250 nan 0.000 0.442 152 E N -0.035 120.212 120.200 0.077 0.000 2.367 152 E HA 0.144 4.497 4.350 0.005 0.000 0.273 152 E C -1.268 175.421 176.600 0.149 0.000 0.903 152 E CA -0.606 55.846 56.400 0.087 0.000 0.764 152 E CB 1.466 31.209 29.700 0.072 0.000 1.252 152 E HN -0.082 nan 8.360 nan 0.000 0.446 153 D N 2.048 122.541 120.400 0.156 0.000 2.845 153 D HA 0.144 4.787 4.640 0.005 0.000 0.235 153 D C -0.555 175.952 176.300 0.345 0.000 1.158 153 D CA 0.290 54.452 54.000 0.271 0.000 0.990 153 D CB 0.174 41.087 40.800 0.188 0.000 1.094 153 D HN 0.193 nan 8.370 nan 0.000 0.486 154 V N -1.391 118.721 119.914 0.329 0.000 3.114 154 V HA 0.882 5.005 4.120 0.005 0.000 0.308 154 V C -1.117 175.028 176.094 0.086 0.000 1.168 154 V CA -1.179 61.163 62.300 0.070 0.000 1.015 154 V CB 2.240 34.041 31.823 -0.038 0.000 1.050 154 V HN 0.042 nan 8.190 nan 0.000 0.433 155 F N 0.161 120.014 119.950 -0.162 0.000 2.613 155 F HA 0.947 5.477 4.527 0.005 0.000 0.310 155 F C -0.536 175.239 175.800 -0.042 0.000 1.085 155 F CA -0.677 57.212 58.000 -0.185 0.000 0.945 155 F CB 1.654 40.359 39.000 -0.490 0.000 1.298 155 F HN 0.563 nan 8.300 nan 0.000 0.455 156 S N 1.438 117.238 115.700 0.167 0.000 2.548 156 S HA 0.761 5.234 4.470 0.005 0.000 0.286 156 S C -1.722 172.862 174.600 -0.026 0.000 1.098 156 S CA -0.546 57.708 58.200 0.090 0.000 0.930 156 S CB 1.606 64.891 63.200 0.143 0.000 1.070 156 S HN 0.494 nan 8.310 nan 0.000 0.480 157 F N 2.077 121.805 119.950 -0.369 0.000 2.507 157 F HA 0.483 5.013 4.527 0.005 0.000 0.325 157 F C -0.684 174.737 175.800 -0.632 0.000 1.116 157 F CA -0.793 56.951 58.000 -0.426 0.000 0.930 157 F CB 1.346 40.072 39.000 -0.456 0.000 1.146 157 F HN 0.589 nan 8.300 nan 0.000 0.447 158 Y N 4.323 124.420 120.300 -0.338 0.000 2.331 158 Y HA 0.541 5.094 4.550 0.005 0.000 0.334 158 Y C -1.978 173.921 175.900 -0.002 0.000 0.960 158 Y CA -1.326 56.674 58.100 -0.167 0.000 1.130 158 Y CB 0.633 39.069 38.460 -0.040 0.000 1.164 158 Y HN 0.427 nan 8.280 nan 0.000 0.458 159 Y N 5.147 125.027 120.300 -0.700 0.000 2.356 159 Y HA 0.285 4.838 4.550 0.005 0.000 0.334 159 Y C 0.282 175.657 175.900 -0.874 0.000 0.958 159 Y CA -1.557 56.038 58.100 -0.842 0.000 1.196 159 Y CB 0.790 38.642 38.460 -1.015 0.000 1.137 159 Y HN 0.666 nan 8.280 nan 0.000 0.485 160 N N 2.304 120.661 118.700 -0.571 0.000 2.444 160 N HA 0.133 4.876 4.740 0.005 0.000 0.255 160 N C -0.197 175.329 175.510 0.026 0.000 1.255 160 N CA -0.248 52.630 53.050 -0.286 0.000 0.933 160 N CB 0.646 39.100 38.487 -0.055 0.000 1.143 160 N HN 0.542 nan 8.380 nan 0.000 0.453 161 R N 0.883 121.406 120.500 0.038 0.000 2.543 161 R HA 0.081 4.424 4.340 0.005 0.000 0.277 161 R C 0.019 176.349 176.300 0.049 0.000 1.074 161 R CA -0.362 55.772 56.100 0.056 0.000 1.076 161 R CB 0.223 30.546 30.300 0.038 0.000 0.993 161 R HN 0.576 nan 8.270 nan 0.000 0.459 162 D N -0.028 120.390 120.400 0.030 0.000 2.335 162 D HA 0.038 4.681 4.640 0.005 0.000 0.236 162 D C -0.204 176.099 176.300 0.006 0.000 1.297 162 D CA 0.642 54.639 54.000 -0.006 0.000 0.906 162 D CB 0.812 41.598 40.800 -0.022 0.000 1.164 162 D HN 0.282 nan 8.370 nan 0.000 0.469 168 S N 1.643 117.373 115.700 0.049 0.000 2.442 168 S HA 0.519 4.992 4.470 0.005 0.000 0.297 168 S C -0.559 174.086 174.600 0.075 0.000 1.131 168 S CA -0.440 57.800 58.200 0.067 0.000 1.092 168 S CB 0.429 63.663 63.200 0.057 0.000 0.998 168 S HN 0.208 nan 8.310 nan 0.000 0.478 169 L N 6.286 127.577 121.223 0.114 0.000 2.361 169 L HA 0.465 4.808 4.340 0.005 0.000 0.278 169 L C 1.349 178.293 176.870 0.124 0.000 1.113 169 L CA 0.574 55.490 54.840 0.127 0.000 0.849 169 L CB 0.470 42.641 42.059 0.187 0.000 1.155 169 L HN 0.829 nan 8.230 nan 0.000 0.452 170 G N 3.332 112.171 108.800 0.065 0.000 2.422 170 G HA2 0.353 4.316 3.960 0.005 0.000 0.218 170 G HA3 0.353 4.316 3.960 0.005 0.000 0.218 170 G C 0.573 175.538 174.900 0.109 0.000 1.140 170 G CA 0.650 45.776 45.100 0.043 0.000 0.775 170 G HN 1.126 nan 8.290 nan 0.000 0.545 171 G N -2.087 106.780 108.800 0.111 0.000 2.320 171 G HA2 0.485 4.448 3.960 0.005 0.000 0.296 171 G HA3 0.485 4.448 3.960 0.005 0.000 0.296 171 G C -2.023 172.965 174.900 0.147 0.000 1.306 171 G CA -0.277 44.887 45.100 0.108 0.000 0.836 171 G HN 0.409 nan 8.290 nan 0.000 0.517 172 Q N -0.504 119.376 119.800 0.133 0.000 2.327 172 Q HA 0.526 4.869 4.340 0.005 0.000 0.265 172 Q C -1.712 174.190 176.000 -0.163 0.000 0.993 172 Q CA -0.691 55.124 55.803 0.020 0.000 0.885 172 Q CB 2.126 30.922 28.738 0.097 0.000 1.379 172 Q HN 0.602 nan 8.270 nan 0.000 0.408 173 I N 3.047 123.408 120.570 -0.349 0.000 2.377 173 I HA 0.418 4.591 4.170 0.005 0.000 0.293 173 I C -0.411 175.541 176.117 -0.274 0.000 0.987 173 I CA -1.044 59.912 61.300 -0.573 0.000 1.185 173 I CB 1.904 39.301 38.000 -1.006 0.000 1.341 173 I HN 0.300 nan 8.210 nan 0.000 0.455 174 V N 7.303 127.139 119.914 -0.130 0.000 2.370 174 V HA 0.343 4.466 4.120 0.005 0.000 0.283 174 V C 0.097 176.216 176.094 0.042 0.000 1.023 174 V CA -0.568 61.736 62.300 0.006 0.000 0.857 174 V CB 1.405 33.304 31.823 0.126 0.000 0.985 174 V HN 0.467 nan 8.190 nan 0.000 0.443 175 L N 4.889 126.147 121.223 0.059 0.000 2.260 175 L HA 0.644 4.987 4.340 0.005 0.000 0.289 175 L C 1.224 178.224 176.870 0.216 0.000 1.057 175 L CA 0.269 55.230 54.840 0.202 0.000 0.811 175 L CB 0.813 42.979 42.059 0.178 0.000 1.184 175 L HN 0.944 nan 8.230 nan 0.000 0.429 176 G N 2.044 111.024 108.800 0.299 0.000 2.159 176 G HA2 -0.017 3.946 3.960 0.005 0.000 0.227 176 G HA3 -0.017 3.946 3.960 0.005 0.000 0.227 176 G C 0.206 175.197 174.900 0.152 0.000 0.986 176 G CA -0.166 45.066 45.100 0.220 0.000 0.651 176 G HN 1.193 nan 8.290 nan 0.000 0.523 177 G N -1.774 107.114 108.800 0.147 0.000 2.364 177 G HA2 0.709 4.672 3.960 0.005 0.000 0.286 177 G HA3 0.709 4.672 3.960 0.005 0.000 0.286 177 G C -0.920 174.080 174.900 0.167 0.000 1.241 177 G CA 0.725 45.901 45.100 0.127 0.000 0.887 177 G HN 1.187 nan 8.290 nan 0.000 0.484 178 S N -0.621 115.217 115.700 0.230 0.000 2.627 178 S HA 0.641 5.114 4.470 0.005 0.000 0.283 178 S C -1.933 172.875 174.600 0.347 0.000 1.127 178 S CA -0.494 57.950 58.200 0.405 0.000 0.863 178 S CB 2.130 65.635 63.200 0.508 0.000 1.121 178 S HN 0.662 nan 8.310 nan 0.000 0.479 179 D N 1.310 121.940 120.400 0.384 0.000 2.460 179 D HA 0.440 5.083 4.640 0.005 0.000 0.232 179 D C -1.996 174.233 176.300 -0.119 0.000 1.079 179 D CA -2.232 51.860 54.000 0.154 0.000 0.864 179 D CB 1.543 42.480 40.800 0.228 0.000 1.048 179 D HN 0.015 nan 8.370 nan 0.000 0.523 180 P HA -0.096 nan 4.420 nan 0.000 0.225 180 P C 1.209 178.071 177.300 -0.730 0.000 1.148 180 P CA 0.653 63.245 63.100 -0.846 0.000 0.779 180 P CB 0.378 31.775 31.700 -0.506 0.000 0.780 181 Q N -1.231 118.259 119.800 -0.517 0.000 2.364 181 Q HA -0.154 4.189 4.340 0.005 0.000 0.209 181 Q C 0.958 176.536 176.000 -0.703 0.000 0.977 181 Q CA 1.405 56.864 55.803 -0.573 0.000 0.885 181 Q CB -0.718 27.668 28.738 -0.587 0.000 0.941 181 Q HN 0.601 nan 8.270 nan 0.000 0.464 182 H N -1.578 117.234 119.070 -0.430 0.000 2.542 182 H HA 0.138 4.697 4.556 0.005 0.000 0.283 182 H C -0.617 174.562 175.328 -0.249 0.000 1.059 182 H CA -0.369 55.426 56.048 -0.421 0.000 1.162 182 H CB 0.368 29.802 29.762 -0.547 0.000 1.539 182 H HN 0.153 nan 8.280 nan 0.000 0.543 183 Y N -1.026 119.060 120.300 -0.356 0.000 2.625 183 Y HA 0.520 5.073 4.550 0.005 0.000 0.338 183 Y C -1.322 174.411 175.900 -0.278 0.000 1.123 183 Y CA -1.567 56.334 58.100 -0.332 0.000 1.046 183 Y CB 1.324 39.426 38.460 -0.596 0.000 1.299 183 Y HN 0.076 nan 8.280 nan 0.000 0.464 184 E N 0.980 121.168 120.200 -0.020 0.000 2.446 184 E HA 0.669 5.022 4.350 0.005 0.000 0.276 184 E C 0.009 176.617 176.600 0.013 0.000 0.969 184 E CA -1.035 55.317 56.400 -0.081 0.000 0.800 184 E CB 2.154 31.805 29.700 -0.083 0.000 1.341 184 E HN 1.591 nan 8.360 nan 0.000 0.460 185 G N 1.074 109.866 108.800 -0.014 0.000 2.645 185 G HA2 -0.273 3.689 3.960 0.005 0.000 0.246 185 G HA3 -0.273 3.689 3.960 0.005 0.000 0.246 185 G C -0.898 173.990 174.900 -0.021 0.000 1.322 185 G CA -0.014 45.087 45.100 0.001 0.000 0.898 185 G HN 0.767 nan 8.290 nan 0.000 0.573 186 N N -1.062 117.582 118.700 -0.093 0.000 2.443 186 N HA 0.621 5.364 4.740 0.005 0.000 0.293 186 N C -0.525 174.711 175.510 -0.457 0.000 1.159 186 N CA -0.765 52.162 53.050 -0.205 0.000 0.904 186 N CB 0.996 39.370 38.487 -0.188 0.000 1.214 186 N HN 0.341 nan 8.380 nan 0.000 0.513 187 F N 1.065 120.768 119.950 -0.413 0.000 2.484 187 F HA 0.129 4.660 4.527 0.005 0.000 0.360 187 F C 0.469 175.790 175.800 -0.799 0.000 1.101 187 F CA 0.388 58.018 58.000 -0.617 0.000 1.251 187 F CB 0.287 38.829 39.000 -0.763 0.000 1.132 187 F HN 0.365 nan 8.300 nan 0.000 0.570 188 H N 2.172 121.190 119.070 -0.086 0.000 2.489 188 H HA 0.407 4.966 4.556 0.005 0.000 0.343 188 H C -1.220 174.010 175.328 -0.164 0.000 1.086 188 H CA -0.673 55.360 56.048 -0.025 0.000 1.198 188 H CB 0.977 30.824 29.762 0.142 0.000 1.490 188 H HN 0.442 nan 8.280 nan 0.000 0.504 189 Y N 1.944 122.355 120.300 0.185 0.000 2.457 189 Y HA 0.490 5.043 4.550 0.005 0.000 0.333 189 Y C -0.412 175.522 175.900 0.057 0.000 1.119 189 Y CA -0.986 57.137 58.100 0.038 0.000 1.143 189 Y CB 1.136 39.579 38.460 -0.028 0.000 1.230 189 Y HN 0.399 nan 8.280 nan 0.000 0.469 190 I N 1.625 122.290 120.570 0.157 0.000 2.499 190 I HA 0.260 4.433 4.170 0.005 0.000 0.288 190 I C -0.657 175.505 176.117 0.076 0.000 1.048 190 I CA -0.687 60.677 61.300 0.105 0.000 1.062 190 I CB 1.626 39.678 38.000 0.087 0.000 1.238 190 I HN 0.569 nan 8.210 nan 0.000 0.426 191 N N 5.028 123.764 118.700 0.060 0.000 2.479 191 N HA 0.345 5.088 4.740 0.005 0.000 0.257 191 N C -0.691 174.841 175.510 0.037 0.000 1.232 191 N CA -0.536 52.538 53.050 0.039 0.000 0.920 191 N CB 0.628 39.126 38.487 0.018 0.000 1.105 191 N HN 0.398 nan 8.380 nan 0.000 0.444 192 L N 2.338 123.582 121.223 0.035 0.000 2.461 192 L HA 0.040 4.383 4.340 0.005 0.000 0.272 192 L C 1.611 178.468 176.870 -0.023 0.000 1.197 192 L CA -0.123 54.726 54.840 0.016 0.000 0.836 192 L CB 0.474 42.511 42.059 -0.036 0.000 1.105 192 L HN 0.646 nan 8.230 nan 0.000 0.477 193 I N 1.275 121.830 120.570 -0.025 0.000 2.208 193 I HA -0.235 3.938 4.170 0.005 0.000 0.245 193 I C 0.657 176.731 176.117 -0.071 0.000 1.097 193 I CA 1.644 62.923 61.300 -0.035 0.000 1.363 193 I CB -0.081 37.906 38.000 -0.022 0.000 1.051 193 I HN 0.668 nan 8.210 nan 0.000 0.413 194 K N -1.476 118.851 120.400 -0.121 0.000 2.562 194 K HA 0.333 4.656 4.320 0.005 0.000 0.267 194 K C -0.475 175.926 176.600 -0.332 0.000 0.938 194 K CA -0.725 55.455 56.287 -0.178 0.000 0.840 194 K CB 1.056 33.463 32.500 -0.154 0.000 1.390 194 K HN -0.312 nan 8.250 nan 0.000 0.428 195 T N 0.297 114.620 114.554 -0.384 0.000 2.937 195 T HA 0.332 4.684 4.350 0.005 0.000 0.316 195 T C 1.209 175.351 174.700 -0.931 0.000 1.079 195 T CA 2.144 63.816 62.100 -0.714 0.000 1.131 195 T CB -0.119 68.499 68.868 -0.417 0.000 1.000 195 T HN 1.079 nan 8.240 nan 0.000 0.549 196 G N 1.851 109.538 108.800 -1.855 0.000 2.307 196 G HA2 -0.134 3.829 3.960 0.005 0.000 0.210 196 G HA3 -0.134 3.829 3.960 0.005 0.000 0.210 196 G C 0.054 174.572 174.900 -0.637 0.000 1.005 196 G CA 0.056 44.546 45.100 -1.017 0.000 0.634 196 G HN 1.214 nan 8.290 nan 0.000 0.496 197 V N 0.584 120.099 119.914 -0.665 0.000 2.808 197 V HA 0.680 4.803 4.120 0.005 0.000 0.308 197 V C -0.982 175.048 176.094 -0.106 0.000 1.099 197 V CA -1.095 61.092 62.300 -0.189 0.000 0.920 197 V CB 1.341 33.127 31.823 -0.060 0.000 1.014 197 V HN 0.396 nan 8.190 nan 0.000 0.425 198 W N 5.569 127.044 121.300 0.292 0.000 1.564 198 W HA 0.446 5.109 4.660 0.005 0.000 0.480 198 W C 0.479 177.093 176.519 0.159 0.000 0.699 198 W CA 0.067 57.579 57.345 0.277 0.000 1.985 198 W CB 0.041 29.669 29.460 0.280 0.000 1.738 198 W HN 0.567 nan 8.180 nan 0.000 0.218 199 Q N 3.055 123.011 119.800 0.260 0.000 2.315 199 Q HA 0.553 4.896 4.340 0.005 0.000 0.273 199 Q C -0.691 175.371 176.000 0.102 0.000 1.053 199 Q CA -0.775 55.121 55.803 0.155 0.000 0.817 199 Q CB 2.003 30.799 28.738 0.096 0.000 1.326 199 Q HN 0.454 nan 8.270 nan 0.000 0.423 200 I N -0.779 119.842 120.570 0.084 0.000 3.002 200 I HA 0.595 4.768 4.170 0.005 0.000 0.310 200 I C -0.871 175.266 176.117 0.033 0.000 1.087 200 I CA -1.223 60.110 61.300 0.054 0.000 1.017 200 I CB 2.118 40.153 38.000 0.058 0.000 1.226 200 I HN 0.523 nan 8.210 nan 0.000 0.443 201 Q N 2.827 122.637 119.800 0.017 0.000 2.314 201 Q HA 0.426 4.769 4.340 0.005 0.000 0.258 201 Q C -0.959 175.030 176.000 -0.019 0.000 0.954 201 Q CA 0.099 55.904 55.803 0.003 0.000 0.890 201 Q CB 1.221 29.953 28.738 -0.009 0.000 1.210 201 Q HN 0.747 nan 8.270 nan 0.000 0.410 202 M N 3.969 123.552 119.600 -0.028 0.000 2.227 202 M HA 0.318 4.801 4.480 0.005 0.000 0.335 202 M C -0.215 176.034 176.300 -0.086 0.000 1.053 202 M CA -0.185 55.073 55.300 -0.070 0.000 0.973 202 M CB 1.106 33.644 32.600 -0.103 0.000 1.623 202 M HN 0.674 nan 8.290 nan 0.000 0.434 203 K N 2.565 122.869 120.400 -0.160 0.000 2.155 203 K HA 0.267 4.590 4.320 0.005 0.000 0.203 203 K C 0.611 177.183 176.600 -0.047 0.000 1.052 203 K CA 0.735 56.917 56.287 -0.174 0.000 0.948 203 K CB 0.234 32.435 32.500 -0.497 0.000 0.728 203 K HN 0.866 nan 8.250 nan 0.000 0.448 204 G N -0.586 108.201 108.800 -0.021 0.000 2.466 204 G HA2 0.393 4.356 3.960 0.005 0.000 0.291 204 G HA3 0.393 4.356 3.960 0.005 0.000 0.291 204 G C -1.927 172.903 174.900 -0.116 0.000 1.460 204 G CA -0.800 44.286 45.100 -0.024 0.000 0.791 204 G HN -0.137 nan 8.290 nan 0.000 0.505 205 V N 1.062 120.861 119.914 -0.191 0.000 2.577 205 V HA 0.731 4.854 4.120 0.005 0.000 0.303 205 V C 0.107 176.046 176.094 -0.259 0.000 1.042 205 V CA -0.516 61.556 62.300 -0.381 0.000 0.872 205 V CB 1.549 33.010 31.823 -0.603 0.000 0.998 205 V HN 1.269 nan 8.190 nan 0.000 0.423 206 S N 3.992 119.521 115.700 -0.285 0.000 2.503 206 S HA 0.839 5.311 4.470 0.005 0.000 0.301 206 S C -0.912 173.568 174.600 -0.201 0.000 1.087 206 S CA -0.748 57.341 58.200 -0.185 0.000 1.042 206 S CB 1.976 65.096 63.200 -0.134 0.000 1.043 206 S HN 0.421 nan 8.310 nan 0.000 0.489 207 V N 3.039 122.877 119.914 -0.126 0.000 2.349 207 V HA 0.716 4.839 4.120 0.005 0.000 0.284 207 V C 1.175 177.239 176.094 -0.050 0.000 1.014 207 V CA 0.337 62.579 62.300 -0.097 0.000 0.826 207 V CB 0.050 31.827 31.823 -0.077 0.000 1.009 207 V HN 1.474 nan 8.190 nan 0.000 0.431 208 G N 4.888 113.668 108.800 -0.033 0.000 3.586 208 G HA2 -0.291 3.672 3.960 0.005 0.000 0.212 208 G HA3 -0.291 3.672 3.960 0.005 0.000 0.212 208 G C 0.764 175.648 174.900 -0.026 0.000 1.411 208 G CA 1.015 46.106 45.100 -0.014 0.000 0.898 208 G HN 1.710 nan 8.290 nan 0.000 0.575 209 S N -2.342 113.334 115.700 -0.039 0.000 1.972 209 S HA 0.431 4.904 4.470 0.005 0.000 0.236 209 S C 0.219 174.789 174.600 -0.050 0.000 0.881 209 S CA 1.324 59.498 58.200 -0.044 0.000 1.563 209 S CB -0.047 63.133 63.200 -0.032 0.000 1.099 209 S HN 1.634 nan 8.310 nan 0.000 0.505 210 S N 2.741 118.415 115.700 -0.043 0.000 2.422 210 S HA 0.495 4.968 4.470 0.005 0.000 0.298 210 S C -0.085 174.488 174.600 -0.045 0.000 1.118 210 S CA -0.123 58.055 58.200 -0.037 0.000 1.083 210 S CB 0.562 63.748 63.200 -0.023 0.000 0.971 210 S HN 0.390 nan 8.310 nan 0.000 0.478 211 T N 7.400 121.929 114.554 -0.042 0.000 4.282 211 T HA 0.043 4.396 4.350 0.005 0.000 0.231 211 T C 1.304 175.993 174.700 -0.019 0.000 1.004 211 T CA -0.032 62.044 62.100 -0.040 0.000 1.146 211 T CB -0.544 68.310 68.868 -0.023 0.000 1.285 211 T HN 0.429 nan 8.240 nan 0.000 0.971 212 L N 1.768 122.978 121.223 -0.022 0.000 2.201 212 L HA 0.151 4.494 4.340 0.005 0.000 0.212 212 L C 0.764 177.647 176.870 0.022 0.000 1.105 212 L CA 1.451 56.290 54.840 -0.001 0.000 0.775 212 L CB -0.447 41.610 42.059 -0.004 0.000 0.913 212 L HN 0.496 nan 8.230 nan 0.000 0.440 213 L N -2.960 118.275 121.223 0.020 0.000 2.354 213 L HA 0.334 4.677 4.340 0.005 0.000 0.264 213 L C 0.550 177.466 176.870 0.078 0.000 1.008 213 L CA -1.039 53.850 54.840 0.083 0.000 0.819 213 L CB 1.849 44.001 42.059 0.156 0.000 1.339 213 L HN -0.116 nan 8.230 nan 0.000 0.420 214 c N 0.839 119.534 118.600 0.158 0.000 4.167 214 c HA -0.148 4.425 4.570 0.005 0.000 0.302 214 c C 1.621 175.752 174.090 0.067 0.000 1.384 214 c CA 0.774 57.190 56.329 0.145 0.000 2.041 214 c CB -1.779 40.798 42.510 0.112 0.000 1.303 214 c HN 1.050 nan 8.230 nan 0.000 0.718 215 E N -0.101 120.135 120.200 0.060 0.000 2.150 215 E HA -0.138 4.215 4.350 0.005 0.000 0.193 215 E C 1.280 177.900 176.600 0.035 0.000 0.985 215 E CA 1.550 57.973 56.400 0.038 0.000 0.814 215 E CB -0.047 29.673 29.700 0.033 0.000 0.752 215 E HN 0.759 nan 8.360 nan 0.000 0.466 216 D N -0.245 120.180 120.400 0.041 0.000 2.339 216 D HA 0.147 4.790 4.640 0.005 0.000 0.217 216 D C 0.576 176.894 176.300 0.031 0.000 1.050 216 D CA 0.633 54.653 54.000 0.033 0.000 0.856 216 D CB 0.759 41.581 40.800 0.035 0.000 0.922 216 D HN 0.185 nan 8.370 nan 0.000 0.518 217 G N 0.092 108.914 108.800 0.036 0.000 2.662 217 G HA2 0.016 3.979 3.960 0.005 0.000 0.686 217 G HA3 0.016 3.979 3.960 0.005 0.000 0.686 217 G C -0.108 174.832 174.900 0.066 0.000 1.271 217 G CA -0.803 44.313 45.100 0.027 0.000 0.816 217 G HN 0.529 nan 8.290 nan 0.000 0.608 218 c N -0.976 117.667 118.600 0.072 0.000 3.253 218 c HA 0.852 5.425 4.570 0.005 0.000 0.362 218 c C -0.385 173.779 174.090 0.122 0.000 1.487 218 c CA -1.237 55.177 56.329 0.142 0.000 1.179 218 c CB 0.744 43.423 42.510 0.282 0.000 1.660 218 c HN 1.239 nan 8.230 nan 0.000 0.438 219 L N 1.417 122.751 121.223 0.185 0.000 2.334 219 L HA 0.791 5.134 4.340 0.005 0.000 0.273 219 L C 0.180 177.168 176.870 0.196 0.000 1.013 219 L CA -0.500 54.426 54.840 0.143 0.000 0.816 219 L CB 1.643 43.772 42.059 0.117 0.000 1.278 219 L HN 1.085 nan 8.230 nan 0.000 0.431 220 A N 3.221 126.106 122.820 0.108 0.000 2.357 220 A HA 0.568 4.891 4.320 0.005 0.000 0.295 220 A C -1.229 176.401 177.584 0.076 0.000 1.121 220 A CA -0.404 51.677 52.037 0.073 0.000 0.742 220 A CB 1.352 20.302 19.000 -0.083 0.000 1.181 220 A HN 0.485 nan 8.150 nan 0.000 0.454 221 L N 4.439 125.725 121.223 0.105 0.000 2.264 221 L HA 0.499 4.842 4.340 0.005 0.000 0.289 221 L C -0.582 176.356 176.870 0.113 0.000 1.044 221 L CA -0.172 54.749 54.840 0.135 0.000 0.807 221 L CB 1.089 43.232 42.059 0.139 0.000 1.192 221 L HN 0.401 nan 8.230 nan 0.000 0.425 222 V N 5.455 125.475 119.914 0.176 0.000 2.372 222 V HA 0.208 4.331 4.120 0.005 0.000 0.261 222 V C -0.125 176.066 176.094 0.163 0.000 1.055 222 V CA -0.479 61.919 62.300 0.163 0.000 0.930 222 V CB 0.944 32.899 31.823 0.220 0.000 1.031 222 V HN 0.671 nan 8.190 nan 0.000 0.479 223 D N 3.570 124.011 120.400 0.068 0.000 2.464 223 D HA 0.203 4.846 4.640 0.005 0.000 0.243 223 D C 1.343 177.610 176.300 -0.055 0.000 1.104 223 D CA -0.123 53.887 54.000 0.016 0.000 0.883 223 D CB 1.691 42.527 40.800 0.060 0.000 1.050 223 D HN 0.622 nan 8.370 nan 0.000 0.524 224 T N -0.397 114.021 114.554 -0.226 0.000 3.035 224 T HA 0.016 4.369 4.350 0.005 0.000 0.268 224 T C 1.555 176.248 174.700 -0.012 0.000 1.109 224 T CA 0.546 62.474 62.100 -0.286 0.000 1.119 224 T CB 0.068 68.345 68.868 -0.984 0.000 0.900 224 T HN 0.281 nan 8.240 nan 0.000 0.503 225 G N 0.537 109.313 108.800 -0.040 0.000 3.440 225 G HA2 0.579 4.542 3.960 0.005 0.000 0.263 225 G HA3 0.579 4.542 3.960 0.005 0.000 0.263 225 G C 0.111 174.998 174.900 -0.022 0.000 1.236 225 G CA -0.068 45.012 45.100 -0.034 0.000 0.927 225 G HN 0.823 nan 8.290 nan 0.000 0.530 226 A N -0.561 122.264 122.820 0.008 0.000 2.374 226 A HA 0.666 4.989 4.320 0.005 0.000 0.305 226 A C 0.918 178.474 177.584 -0.046 0.000 1.053 226 A CA -0.319 51.713 52.037 -0.009 0.000 0.726 226 A CB 1.410 20.436 19.000 0.043 0.000 1.229 226 A HN 0.068 nan 8.150 nan 0.000 0.431 227 S N 0.522 116.070 115.700 -0.253 0.000 2.461 227 S HA 0.095 4.568 4.470 0.005 0.000 0.228 227 S C 0.137 174.513 174.600 -0.373 0.000 1.005 227 S CA 1.275 59.208 58.200 -0.446 0.000 0.942 227 S CB -0.328 62.283 63.200 -0.981 0.000 0.776 227 S HN 0.688 nan 8.310 nan 0.000 0.514 228 Y N -0.484 119.957 120.300 0.235 0.000 2.833 228 Y HA 0.622 5.175 4.550 0.005 0.000 0.319 228 Y C -0.054 175.990 175.900 0.241 0.000 1.254 228 Y CA -1.748 56.528 58.100 0.293 0.000 1.138 228 Y CB 0.431 39.145 38.460 0.424 0.000 1.352 228 Y HN -0.139 nan 8.280 nan 0.000 0.546 229 I N 1.411 122.259 120.570 0.464 0.000 2.392 229 I HA 0.498 4.671 4.170 0.005 0.000 0.295 229 I C -0.506 175.824 176.117 0.356 0.000 0.985 229 I CA -0.392 61.099 61.300 0.318 0.000 1.221 229 I CB 1.508 39.666 38.000 0.265 0.000 1.366 229 I HN 0.664 nan 8.210 nan 0.000 0.467 230 S N 3.745 119.625 115.700 0.299 0.000 2.570 230 S HA 0.917 5.390 4.470 0.005 0.000 0.286 230 S C -0.537 174.100 174.600 0.061 0.000 1.099 230 S CA -0.715 57.609 58.200 0.208 0.000 0.913 230 S CB 2.201 65.511 63.200 0.183 0.000 1.085 230 S HN 0.798 nan 8.310 nan 0.000 0.480 231 G N 0.604 109.216 108.800 -0.313 0.000 2.730 231 G HA2 0.638 4.601 3.960 0.005 0.000 0.289 231 G HA3 0.638 4.601 3.960 0.005 0.000 0.289 231 G C -0.244 174.330 174.900 -0.542 0.000 1.341 231 G CA -0.456 44.050 45.100 -0.989 0.000 0.932 231 G HN 1.434 nan 8.290 nan 0.000 0.481 232 S N -0.820 114.550 115.700 -0.551 0.000 2.560 232 S HA 0.057 4.530 4.470 0.005 0.000 0.276 232 S C 1.519 176.002 174.600 -0.197 0.000 1.350 232 S CA 0.870 58.909 58.200 -0.268 0.000 1.024 232 S CB 0.634 63.709 63.200 -0.209 0.000 0.864 232 S HN 0.579 nan 8.310 nan 0.000 0.536 233 T N 2.198 116.700 114.554 -0.086 0.000 2.665 233 T HA -0.186 4.167 4.350 0.005 0.000 0.268 233 T C 2.266 176.944 174.700 -0.038 0.000 1.035 233 T CA 2.144 64.227 62.100 -0.029 0.000 1.151 233 T CB -0.938 67.933 68.868 0.006 0.000 0.862 233 T HN 0.956 nan 8.240 nan 0.000 0.438 234 S N 1.113 116.783 115.700 -0.050 0.000 2.383 234 S HA -0.066 4.407 4.470 0.005 0.000 0.227 234 S C 2.322 176.894 174.600 -0.046 0.000 1.026 234 S CA 1.305 59.486 58.200 -0.031 0.000 0.981 234 S CB -0.544 62.645 63.200 -0.018 0.000 0.818 234 S HN 0.371 nan 8.310 nan 0.000 0.472 235 S N 1.848 117.486 115.700 -0.104 0.000 2.368 235 S HA 0.080 4.553 4.470 0.005 0.000 0.224 235 S C 1.782 176.318 174.600 -0.106 0.000 1.029 235 S CA 1.159 59.300 58.200 -0.099 0.000 0.988 235 S CB -0.391 62.641 63.200 -0.280 0.000 0.838 235 S HN 0.417 nan 8.310 nan 0.000 0.462 236 I N 1.941 122.405 120.570 -0.176 0.000 2.353 236 I HA -0.055 4.118 4.170 0.005 0.000 0.248 236 I C 2.291 178.314 176.117 -0.156 0.000 1.119 236 I CA 0.988 62.179 61.300 -0.181 0.000 1.417 236 I CB -1.461 36.430 38.000 -0.182 0.000 1.078 236 I HN 0.356 nan 8.210 nan 0.000 0.421 237 E N 0.843 121.012 120.200 -0.050 0.000 2.049 237 E HA -0.278 4.075 4.350 0.005 0.000 0.198 237 E C 2.115 178.707 176.600 -0.012 0.000 1.007 237 E CA 1.507 57.911 56.400 0.008 0.000 0.809 237 E CB -0.049 29.674 29.700 0.039 0.000 0.749 237 E HN 0.225 nan 8.360 nan 0.000 0.450 238 K N 0.791 121.185 120.400 -0.010 0.000 2.009 238 K HA -0.173 4.150 4.320 0.005 0.000 0.210 238 K C 2.028 178.621 176.600 -0.011 0.000 1.049 238 K CA 0.823 57.111 56.287 0.002 0.000 0.929 238 K CB -0.717 31.796 32.500 0.022 0.000 0.714 238 K HN 0.037 nan 8.250 nan 0.000 0.440 239 L N 0.254 121.464 121.223 -0.022 0.000 2.042 239 L HA -0.153 4.190 4.340 0.005 0.000 0.210 239 L C 1.859 178.674 176.870 -0.092 0.000 1.076 239 L CA 1.837 56.653 54.840 -0.039 0.000 0.749 239 L CB -0.362 41.689 42.059 -0.013 0.000 0.893 239 L HN 0.207 nan 8.230 nan 0.000 0.432 240 M N -0.949 118.552 119.600 -0.166 0.000 2.319 240 M HA -0.140 4.343 4.480 0.005 0.000 0.265 240 M C 2.147 178.429 176.300 -0.031 0.000 1.068 240 M CA 1.245 56.438 55.300 -0.178 0.000 1.118 240 M CB -1.057 31.284 32.600 -0.433 0.000 1.395 240 M HN 0.469 nan 8.290 nan 0.000 0.435 241 E N 0.732 120.926 120.200 -0.009 0.000 2.038 241 E HA -0.177 4.176 4.350 0.005 0.000 0.195 241 E C 1.987 178.595 176.600 0.015 0.000 1.000 241 E CA 1.542 57.953 56.400 0.018 0.000 0.803 241 E CB 0.081 29.792 29.700 0.018 0.000 0.750 241 E HN 0.423 nan 8.360 nan 0.000 0.448 242 A N 0.855 123.678 122.820 0.004 0.000 1.986 242 A HA -0.160 4.163 4.320 0.005 0.000 0.220 242 A C 2.099 179.696 177.584 0.020 0.000 1.171 242 A CA 1.305 53.346 52.037 0.008 0.000 0.640 242 A CB -0.518 18.481 19.000 -0.002 0.000 0.811 242 A HN 0.334 nan 8.150 nan 0.000 0.451 243 L N -1.560 119.677 121.223 0.022 0.000 2.567 243 L HA 0.225 4.568 4.340 0.005 0.000 0.225 243 L C 1.589 178.494 176.870 0.059 0.000 1.119 243 L CA 0.378 55.250 54.840 0.053 0.000 0.871 243 L CB -0.461 41.637 42.059 0.065 0.000 1.036 243 L HN 0.525 nan 8.230 nan 0.000 0.459 244 G N 1.191 110.020 108.800 0.049 0.000 2.249 244 G HA2 -0.255 3.708 3.960 0.005 0.000 0.273 244 G HA3 -0.255 3.708 3.960 0.005 0.000 0.273 244 G C 0.287 175.232 174.900 0.075 0.000 1.036 244 G CA 0.257 45.391 45.100 0.056 0.000 0.824 244 G HN 0.522 nan 8.290 nan 0.000 0.504 245 A N -0.755 122.121 122.820 0.094 0.000 2.304 245 A HA 0.806 5.129 4.320 0.005 0.000 0.301 245 A C 0.294 177.993 177.584 0.192 0.000 1.132 245 A CA -0.297 51.826 52.037 0.143 0.000 0.819 245 A CB 0.747 19.841 19.000 0.158 0.000 1.094 245 A HN 0.384 nan 8.150 nan 0.000 0.492 246 K N 1.500 121.996 120.400 0.159 0.000 2.183 246 K HA 0.349 4.672 4.320 0.005 0.000 0.274 246 K C -0.259 176.348 176.600 0.012 0.000 1.009 246 K CA -0.298 56.043 56.287 0.090 0.000 0.888 246 K CB 1.370 33.889 32.500 0.032 0.000 1.078 246 K HN 0.587 nan 8.250 nan 0.000 0.459 247 K N 3.761 124.081 120.400 -0.134 0.000 2.316 247 K HA 0.152 4.475 4.320 0.005 0.000 0.289 247 K C -0.241 176.165 176.600 -0.323 0.000 1.070 247 K CA -0.072 55.892 56.287 -0.539 0.000 0.928 247 K CB 0.438 32.605 32.500 -0.554 0.000 1.039 247 K HN 0.506 nan 8.250 nan 0.000 0.480 248 R N 2.236 122.543 120.500 -0.322 0.000 2.596 248 R HA 0.170 4.513 4.340 0.005 0.000 0.216 248 R C 1.318 177.452 176.300 -0.276 0.000 1.348 248 R CA -0.842 55.128 56.100 -0.217 0.000 1.009 248 R CB -0.168 30.049 30.300 -0.138 0.000 1.947 248 R HN 0.429 nan 8.270 nan 0.000 0.526 249 L N -0.112 120.940 121.223 -0.286 0.000 1.973 249 L HA -0.047 4.296 4.340 0.005 0.000 0.208 249 L C 1.510 178.053 176.870 -0.546 0.000 1.073 249 L CA 1.981 56.524 54.840 -0.495 0.000 0.746 249 L CB -0.289 41.376 42.059 -0.657 0.000 0.891 249 L HN 0.486 nan 8.230 nan 0.000 0.433 250 F N -1.197 118.738 119.950 -0.024 0.000 2.720 250 F HA 0.222 4.751 4.527 0.004 0.000 0.301 250 F C 0.497 176.383 175.800 0.144 0.000 1.103 250 F CA -0.532 57.495 58.000 0.046 0.000 1.291 250 F CB -0.274 38.752 39.000 0.043 0.000 1.086 250 F HN 0.274 nan 8.300 nan 0.000 0.592 251 D N -2.556 117.936 120.400 0.153 0.000 2.781 251 D HA 0.344 4.987 4.640 0.005 0.000 0.295 251 D C -1.499 174.721 176.300 -0.133 0.000 1.143 251 D CA -0.748 53.287 54.000 0.059 0.000 1.076 251 D CB 0.805 41.680 40.800 0.124 0.000 1.444 251 D HN -0.150 nan 8.370 nan 0.000 0.567 252 Y N -1.014 119.214 120.300 -0.120 0.000 2.462 252 Y HA 0.545 5.098 4.550 0.004 0.000 0.346 252 Y C -0.135 175.750 175.900 -0.025 0.000 0.976 252 Y CA -0.963 57.100 58.100 -0.061 0.000 1.044 252 Y CB 2.359 40.781 38.460 -0.064 0.000 1.230 252 Y HN 0.480 nan 8.280 nan 0.000 0.455 253 V N 0.692 120.695 119.914 0.148 0.000 3.074 253 V HA 0.918 5.041 4.120 0.005 0.000 0.314 253 V C -1.380 174.778 176.094 0.106 0.000 1.117 253 V CA -0.966 61.396 62.300 0.103 0.000 1.014 253 V CB 1.707 33.561 31.823 0.052 0.000 1.057 253 V HN 0.558 nan 8.190 nan 0.000 0.438 254 V N 0.977 120.944 119.914 0.087 0.000 3.007 254 V HA 0.629 4.752 4.120 0.005 0.000 0.311 254 V C -0.338 175.789 176.094 0.056 0.000 1.120 254 V CA -0.932 61.414 62.300 0.076 0.000 0.980 254 V CB 2.405 34.280 31.823 0.086 0.000 1.033 254 V HN 1.073 nan 8.190 nan 0.000 0.429 255 K N 2.542 122.971 120.400 0.049 0.000 2.489 255 K HA 0.130 4.452 4.320 0.005 0.000 0.278 255 K C 0.920 177.546 176.600 0.044 0.000 1.000 255 K CA 0.600 56.912 56.287 0.041 0.000 1.012 255 K CB 0.144 32.668 32.500 0.039 0.000 0.903 255 K HN 0.795 nan 8.250 nan 0.000 0.485 256 c N 2.325 120.947 118.600 0.037 0.000 2.413 256 c HA -0.163 4.410 4.570 0.005 0.000 0.276 256 c C 2.202 176.336 174.090 0.075 0.000 1.248 256 c CA 1.218 57.566 56.329 0.031 0.000 1.742 256 c CB -1.029 41.480 42.510 -0.002 0.000 2.017 256 c HN 0.981 nan 8.230 nan 0.000 0.481 257 N N 1.452 120.208 118.700 0.092 0.000 2.289 257 N HA -0.185 4.558 4.740 0.005 0.000 0.184 257 N C 1.167 176.729 175.510 0.088 0.000 1.016 257 N CA 1.439 54.559 53.050 0.116 0.000 0.872 257 N CB -0.629 37.907 38.487 0.082 0.000 0.973 257 N HN 0.654 nan 8.380 nan 0.000 0.433 258 E N 0.183 120.422 120.200 0.065 0.000 2.371 258 E HA 0.044 4.397 4.350 0.005 0.000 0.194 258 E C 1.988 178.615 176.600 0.047 0.000 1.012 258 E CA 0.350 56.781 56.400 0.052 0.000 0.860 258 E CB -0.132 29.597 29.700 0.048 0.000 0.811 258 E HN 0.530 nan 8.360 nan 0.000 0.502 259 G N 2.825 111.654 108.800 0.049 0.000 2.586 259 G HA2 -0.249 3.714 3.960 0.005 0.000 0.218 259 G HA3 -0.249 3.714 3.960 0.005 0.000 0.218 259 G C -0.788 174.109 174.900 -0.006 0.000 1.216 259 G CA 0.697 45.806 45.100 0.014 0.000 0.786 259 G HN 0.239 nan 8.290 nan 0.000 0.583 260 P HA -0.014 nan 4.420 nan 0.000 0.226 260 P C 1.637 178.937 177.300 0.001 0.000 1.146 260 P CA 1.882 64.998 63.100 0.026 0.000 0.773 260 P CB -0.098 31.642 31.700 0.067 0.000 0.772 261 T N -5.591 108.969 114.554 0.010 0.000 3.092 261 T HA 0.198 4.551 4.350 0.005 0.000 0.258 261 T C 0.497 175.211 174.700 0.025 0.000 1.031 261 T CA -0.284 61.825 62.100 0.014 0.000 0.925 261 T CB -0.405 68.474 68.868 0.018 0.000 1.036 261 T HN -0.237 nan 8.240 nan 0.000 0.544 262 L N 3.743 124.980 121.223 0.023 0.000 2.467 262 L HA 0.425 4.768 4.340 0.005 0.000 0.270 262 L C -1.718 175.208 176.870 0.094 0.000 1.205 262 L CA -1.940 52.943 54.840 0.072 0.000 0.828 262 L CB 0.092 42.205 42.059 0.090 0.000 1.101 262 L HN 0.152 nan 8.230 nan 0.000 0.479 263 P HA 0.150 nan 4.420 nan 0.000 0.276 263 P C -1.072 176.342 177.300 0.191 0.000 1.261 263 P CA -0.662 62.506 63.100 0.114 0.000 0.800 263 P CB 0.617 32.361 31.700 0.073 0.000 1.066 264 D N 0.095 120.570 120.400 0.125 0.000 2.372 264 D HA 0.312 4.955 4.640 0.005 0.000 0.243 264 D C 0.163 176.498 176.300 0.060 0.000 1.121 264 D CA 0.368 54.452 54.000 0.140 0.000 0.898 264 D CB 0.291 41.134 40.800 0.072 0.000 1.202 264 D HN 0.231 nan 8.370 nan 0.000 0.428 265 I N 1.013 121.600 120.570 0.028 0.000 2.418 265 I HA 0.208 4.381 4.170 0.005 0.000 0.287 265 I C -0.261 175.706 176.117 -0.250 0.000 1.008 265 I CA -0.533 60.649 61.300 -0.196 0.000 1.104 265 I CB 1.523 39.333 38.000 -0.317 0.000 1.264 265 I HN 0.052 nan 8.210 nan 0.000 0.438 266 S N 5.408 120.877 115.700 -0.383 0.000 2.532 266 S HA 0.672 5.145 4.470 0.005 0.000 0.301 266 S C -0.801 173.465 174.600 -0.558 0.000 1.083 266 S CA -0.534 57.496 58.200 -0.283 0.000 1.025 266 S CB 1.345 64.467 63.200 -0.130 0.000 1.056 266 S HN 0.284 nan 8.310 nan 0.000 0.494 267 F N 1.645 121.608 119.950 0.022 0.000 2.403 267 F HA 0.294 4.823 4.527 0.004 0.000 0.355 267 F C 0.556 176.411 175.800 0.091 0.000 1.119 267 F CA -0.604 57.371 58.000 -0.042 0.000 1.007 267 F CB 0.909 39.855 39.000 -0.090 0.000 1.194 267 F HN 0.665 nan 8.300 nan 0.000 0.443 268 H N 5.501 124.593 119.070 0.035 0.000 2.911 268 H HA 0.496 5.055 4.556 0.005 0.000 0.273 268 H C -1.130 174.242 175.328 0.074 0.000 1.157 268 H CA -0.410 55.663 56.048 0.041 0.000 1.402 268 H CB 0.443 30.190 29.762 -0.025 0.000 1.463 268 H HN 0.569 nan 8.280 nan 0.000 0.475 269 L N 4.341 125.744 121.223 0.299 0.000 2.349 269 L HA 0.273 4.616 4.340 0.005 0.000 0.278 269 L C 1.017 178.021 176.870 0.223 0.000 0.996 269 L CA -0.566 54.385 54.840 0.185 0.000 0.825 269 L CB 1.905 44.066 42.059 0.170 0.000 1.243 269 L HN 0.942 nan 8.230 nan 0.000 0.412 270 G N 2.134 110.973 108.800 0.066 0.000 2.422 270 G HA2 -0.123 3.840 3.960 0.005 0.000 0.301 270 G HA3 -0.123 3.840 3.960 0.005 0.000 0.301 270 G C 1.006 175.971 174.900 0.108 0.000 0.981 270 G CA 0.927 46.074 45.100 0.078 0.000 0.994 270 G HN 1.392 nan 8.290 nan 0.000 0.514 271 G N -1.666 107.205 108.800 0.118 0.000 2.179 271 G HA2 -0.275 3.688 3.960 0.005 0.000 0.260 271 G HA3 -0.275 3.688 3.960 0.005 0.000 0.260 271 G C 0.316 175.292 174.900 0.126 0.000 0.977 271 G CA 1.264 46.501 45.100 0.227 0.000 0.641 271 G HN 1.057 nan 8.290 nan 0.000 0.533 272 K N 0.112 120.581 120.400 0.115 0.000 2.328 272 K HA 0.559 4.882 4.320 0.005 0.000 0.246 272 K C -1.023 175.477 176.600 -0.167 0.000 0.955 272 K CA -0.815 55.363 56.287 -0.181 0.000 0.817 272 K CB 1.569 33.804 32.500 -0.441 0.000 1.208 272 K HN 0.036 nan 8.250 nan 0.000 0.432 273 E N 1.743 121.736 120.200 -0.344 0.000 2.174 273 E HA 0.203 4.556 4.350 0.005 0.000 0.282 273 E C -1.688 174.680 176.600 -0.386 0.000 0.992 273 E CA -0.280 55.977 56.400 -0.240 0.000 0.803 273 E CB 0.567 30.131 29.700 -0.227 0.000 1.090 273 E HN 0.299 nan 8.360 nan 0.000 0.396 274 Y N 2.389 122.666 120.300 -0.038 0.000 2.417 274 Y HA 0.340 4.893 4.550 0.005 0.000 0.336 274 Y C -0.069 175.936 175.900 0.176 0.000 0.961 274 Y CA -0.646 57.369 58.100 -0.141 0.000 1.215 274 Y CB 1.694 39.900 38.460 -0.422 0.000 1.120 274 Y HN 0.275 nan 8.280 nan 0.000 0.499 275 T N 5.473 120.228 114.554 0.335 0.000 2.771 275 T HA 0.529 4.882 4.350 0.005 0.000 0.281 275 T C -0.276 174.623 174.700 0.331 0.000 0.982 275 T CA -0.646 61.616 62.100 0.270 0.000 0.978 275 T CB 0.473 69.415 68.868 0.123 0.000 0.930 275 T HN 0.360 nan 8.240 nan 0.000 0.447 276 L N 2.556 123.979 121.223 0.333 0.000 2.309 276 L HA 0.545 4.888 4.340 0.005 0.000 0.282 276 L C 0.809 177.857 176.870 0.297 0.000 1.036 276 L CA -0.750 54.283 54.840 0.321 0.000 0.806 276 L CB 1.753 44.081 42.059 0.449 0.000 1.220 276 L HN 0.555 nan 8.230 nan 0.000 0.429 277 T N -0.388 114.288 114.554 0.204 0.000 2.923 277 T HA 0.150 4.503 4.350 0.005 0.000 0.281 277 T C 1.244 175.948 174.700 0.007 0.000 0.995 277 T CA 0.055 62.232 62.100 0.129 0.000 0.985 277 T CB 1.465 70.357 68.868 0.040 0.000 1.114 277 T HN 0.795 nan 8.240 nan 0.000 0.548 278 S N 1.470 117.063 115.700 -0.178 0.000 2.383 278 S HA -0.104 4.369 4.470 0.005 0.000 0.229 278 S C 2.322 176.640 174.600 -0.470 0.000 1.030 278 S CA 1.213 59.039 58.200 -0.623 0.000 1.002 278 S CB -0.906 62.079 63.200 -0.359 0.000 0.829 278 S HN 0.816 nan 8.310 nan 0.000 0.467 279 A N 2.186 124.878 122.820 -0.214 0.000 2.019 279 A HA -0.110 4.213 4.320 0.005 0.000 0.219 279 A C 1.904 179.397 177.584 -0.152 0.000 1.164 279 A CA 1.586 53.533 52.037 -0.150 0.000 0.644 279 A CB -0.663 18.294 19.000 -0.072 0.000 0.805 279 A HN 0.563 nan 8.150 nan 0.000 0.449 280 D N -1.393 118.942 120.400 -0.108 0.000 2.183 280 D HA -0.089 4.554 4.640 0.005 0.000 0.203 280 D C 1.300 177.607 176.300 0.013 0.000 0.969 280 D CA 1.725 55.709 54.000 -0.026 0.000 0.842 280 D CB -0.200 40.645 40.800 0.075 0.000 0.957 280 D HN 0.859 nan 8.370 nan 0.000 0.484 281 Y N -1.236 119.047 120.300 -0.028 0.000 2.500 281 Y HA 0.445 4.999 4.550 0.006 0.000 0.246 281 Y C -0.052 175.818 175.900 -0.050 0.000 1.146 281 Y CA -0.598 57.495 58.100 -0.011 0.000 1.230 281 Y CB 0.137 38.655 38.460 0.097 0.000 1.214 281 Y HN -0.365 nan 8.280 nan 0.000 0.526 282 V N 2.060 121.803 119.914 -0.284 0.000 2.435 282 V HA 0.243 4.366 4.120 0.005 0.000 0.290 282 V C -0.776 175.206 176.094 -0.186 0.000 1.030 282 V CA -0.797 61.411 62.300 -0.153 0.000 0.881 282 V CB 0.961 32.672 31.823 -0.187 0.000 0.983 282 V HN 0.135 nan 8.190 nan 0.000 0.445 283 F N 2.979 122.936 119.950 0.013 0.000 2.464 283 F HA 0.289 4.818 4.527 0.004 0.000 0.353 283 F C 0.900 176.667 175.800 -0.054 0.000 1.191 283 F CA -0.119 57.882 58.000 0.002 0.000 1.147 283 F CB 0.587 39.605 39.000 0.031 0.000 1.294 283 F HN 0.461 nan 8.300 nan 0.000 0.583 284 Q N 2.993 122.791 119.800 -0.003 0.000 2.837 284 Q HA 0.056 4.399 4.340 0.005 0.000 0.235 284 Q C 1.148 177.036 176.000 -0.187 0.000 1.348 284 Q CA 0.185 55.909 55.803 -0.132 0.000 0.990 284 Q CB 0.021 28.651 28.738 -0.179 0.000 1.570 284 Q HN 0.438 nan 8.270 nan 0.000 0.575 285 E N 0.006 120.138 120.200 -0.114 0.000 2.028 285 E HA -0.032 4.321 4.350 0.005 0.000 0.190 285 E C 0.409 176.895 176.600 -0.191 0.000 0.984 285 E CA 1.121 57.462 56.400 -0.098 0.000 0.800 285 E CB 0.051 29.732 29.700 -0.032 0.000 0.758 285 E HN 0.594 nan 8.360 nan 0.000 0.448 286 S N -1.485 114.073 115.700 -0.237 0.000 2.811 286 S HA 0.455 4.928 4.470 0.005 0.000 0.311 286 S C -0.291 174.058 174.600 -0.419 0.000 1.152 286 S CA -0.751 57.292 58.200 -0.260 0.000 0.864 286 S CB 0.442 63.599 63.200 -0.072 0.000 1.226 286 S HN 0.097 nan 8.310 nan 0.000 0.541 287 Y N 0.048 120.356 120.300 0.014 0.000 2.706 287 Y HA 0.496 5.048 4.550 0.002 0.000 0.255 287 Y C 1.076 176.982 175.900 0.011 0.000 1.163 287 Y CA -0.597 57.509 58.100 0.010 0.000 1.174 287 Y CB 0.353 38.816 38.460 0.005 0.000 1.200 287 Y HN 0.613 nan 8.280 nan 0.000 0.544 288 S N 0.126 115.892 115.700 0.109 0.000 2.564 288 S HA 0.039 4.512 4.470 0.005 0.000 0.278 288 S C 1.504 176.140 174.600 0.059 0.000 1.333 288 S CA 0.042 58.288 58.200 0.076 0.000 1.048 288 S CB 1.137 64.365 63.200 0.047 0.000 0.900 288 S HN 0.377 nan 8.310 nan 0.000 0.505 289 S N 2.843 118.574 115.700 0.051 0.000 2.561 289 S HA 0.112 4.585 4.470 0.005 0.000 0.225 289 S C 1.214 175.832 174.600 0.030 0.000 0.977 289 S CA 0.387 58.611 58.200 0.040 0.000 0.926 289 S CB -0.170 63.051 63.200 0.035 0.000 0.769 289 S HN 0.662 nan 8.310 nan 0.000 0.533 290 K N 0.862 121.279 120.400 0.028 0.000 2.374 290 K HA 0.240 4.563 4.320 0.005 0.000 0.196 290 K C 0.046 176.656 176.600 0.017 0.000 1.023 290 K CA 0.212 56.512 56.287 0.021 0.000 1.103 290 K CB 0.340 32.851 32.500 0.019 0.000 0.848 290 K HN 0.245 nan 8.250 nan 0.000 0.528 291 K N 0.999 121.410 120.400 0.019 0.000 2.281 291 K HA 0.476 4.799 4.320 0.005 0.000 0.242 291 K C -0.205 176.404 176.600 0.016 0.000 0.971 291 K CA -0.749 55.546 56.287 0.013 0.000 0.834 291 K CB 2.110 34.614 32.500 0.006 0.000 1.181 291 K HN -0.098 nan 8.250 nan 0.000 0.435 292 L N 1.007 122.238 121.223 0.014 0.000 2.329 292 L HA 0.448 4.791 4.340 0.005 0.000 0.279 292 L C -0.597 176.287 176.870 0.024 0.000 1.014 292 L CA -0.928 53.924 54.840 0.021 0.000 0.814 292 L CB 1.774 43.844 42.059 0.018 0.000 1.257 292 L HN 0.496 nan 8.230 nan 0.000 0.424 293 c N 1.302 119.925 118.600 0.039 0.000 2.379 293 c HA 0.497 5.070 4.570 0.005 0.000 0.323 293 c C 0.606 174.752 174.090 0.093 0.000 1.262 293 c CA -0.472 55.890 56.329 0.056 0.000 1.581 293 c CB 1.571 44.104 42.510 0.038 0.000 2.221 293 c HN 0.730 nan 8.230 nan 0.000 0.497 294 T N 4.721 119.347 114.554 0.121 0.000 2.897 294 T HA 0.407 4.760 4.350 0.005 0.000 0.294 294 T C -0.065 174.796 174.700 0.268 0.000 1.004 294 T CA -0.115 62.068 62.100 0.139 0.000 1.106 294 T CB 0.392 69.287 68.868 0.044 0.000 0.949 294 T HN 0.391 nan 8.240 nan 0.000 0.520 295 L N 1.813 123.159 121.223 0.204 0.000 2.325 295 L HA 0.526 4.869 4.340 0.005 0.000 0.279 295 L C 1.049 178.046 176.870 0.212 0.000 1.054 295 L CA -1.043 53.946 54.840 0.249 0.000 0.804 295 L CB 0.927 43.115 42.059 0.214 0.000 1.200 295 L HN 0.732 nan 8.230 nan 0.000 0.436 296 A N 4.913 127.934 122.820 0.334 0.000 2.543 296 A HA 0.445 4.768 4.320 0.005 0.000 0.258 296 A C 0.203 177.986 177.584 0.332 0.000 1.391 296 A CA 0.109 52.385 52.037 0.399 0.000 1.066 296 A CB -0.937 18.348 19.000 0.474 0.000 0.972 296 A HN 0.566 nan 8.150 nan 0.000 0.560 297 I N -0.322 120.306 120.570 0.096 0.000 2.499 297 I HA 0.403 4.576 4.170 0.005 0.000 0.288 297 I C -0.711 175.314 176.117 -0.154 0.000 1.048 297 I CA -0.630 60.727 61.300 0.095 0.000 1.062 297 I CB 1.876 39.898 38.000 0.036 0.000 1.238 297 I HN 0.304 nan 8.210 nan 0.000 0.426 298 H N 2.986 122.150 119.070 0.156 0.000 2.855 298 H HA 0.757 5.316 4.556 0.005 0.000 0.363 298 H C -0.364 175.036 175.328 0.120 0.000 1.185 298 H CA -0.712 55.441 56.048 0.175 0.000 1.174 298 H CB 1.841 31.717 29.762 0.190 0.000 1.857 298 H HN 0.659 nan 8.280 nan 0.000 0.565 299 A N 1.664 124.649 122.820 0.275 0.000 2.289 299 A HA 0.544 4.867 4.320 0.005 0.000 0.298 299 A C -0.551 177.114 177.584 0.135 0.000 1.208 299 A CA -0.378 51.743 52.037 0.141 0.000 0.845 299 A CB -0.127 18.969 19.000 0.160 0.000 1.125 299 A HN 0.665 nan 8.150 nan 0.000 0.517 300 M N 3.248 122.881 119.600 0.055 0.000 2.224 300 M HA 0.307 4.790 4.480 0.005 0.000 0.281 300 M C -2.036 174.270 176.300 0.010 0.000 1.025 300 M CA -0.462 54.873 55.300 0.059 0.000 0.954 300 M CB 1.711 34.363 32.600 0.086 0.000 1.639 300 M HN 0.584 nan 8.290 nan 0.000 0.461 301 D N 6.091 126.505 120.400 0.023 0.000 2.412 301 D HA 0.395 5.038 4.640 0.005 0.000 0.224 301 D C -0.849 175.464 176.300 0.023 0.000 1.093 301 D CA -0.021 53.984 54.000 0.007 0.000 0.850 301 D CB 1.256 42.062 40.800 0.010 0.000 1.046 301 D HN 0.485 nan 8.370 nan 0.000 0.507 302 I N 4.199 124.781 120.570 0.021 0.000 2.321 302 I HA 0.217 4.390 4.170 0.005 0.000 0.291 302 I C -2.148 173.983 176.117 0.024 0.000 0.998 302 I CA -1.931 59.390 61.300 0.034 0.000 1.227 302 I CB 1.266 39.294 38.000 0.046 0.000 1.368 302 I HN 0.006 nan 8.210 nan 0.000 0.466 303 P HA 0.170 nan 4.420 nan 0.000 0.269 303 P C -2.495 174.815 177.300 0.017 0.000 1.215 303 P CA -0.956 62.154 63.100 0.017 0.000 0.780 303 P CB -0.162 31.547 31.700 0.016 0.000 0.898 304 P HA 0.028 nan 4.420 nan 0.000 0.270 304 P C -1.391 175.913 177.300 0.007 0.000 1.223 304 P CA -0.733 62.373 63.100 0.011 0.000 0.785 304 P CB -0.594 31.111 31.700 0.008 0.000 0.923 305 P HA -0.097 nan 4.420 nan 0.000 0.221 305 P C 0.989 178.293 177.300 0.007 0.000 1.150 305 P CA 1.495 64.596 63.100 0.001 0.000 0.800 305 P CB -0.296 31.399 31.700 -0.008 0.000 0.787 306 T N -0.862 113.701 114.554 0.014 0.000 2.812 306 T HA 0.077 4.430 4.350 0.005 0.000 0.264 306 T C 1.289 176.010 174.700 0.035 0.000 1.042 306 T CA 1.409 63.524 62.100 0.025 0.000 1.140 306 T CB -0.596 68.294 68.868 0.037 0.000 0.870 306 T HN 0.229 nan 8.240 nan 0.000 0.445 307 G N 1.324 110.144 108.800 0.032 0.000 2.601 307 G HA2 0.568 4.531 3.960 0.005 0.000 0.317 307 G HA3 0.568 4.531 3.960 0.005 0.000 0.317 307 G C -2.944 171.971 174.900 0.025 0.000 1.246 307 G CA -1.685 43.435 45.100 0.033 0.000 1.012 307 G HN 0.025 nan 8.290 nan 0.000 0.494 308 P HA 0.308 nan 4.420 nan 0.000 0.268 308 P C -0.295 177.027 177.300 0.037 0.000 1.205 308 P CA 0.291 63.398 63.100 0.012 0.000 0.771 308 P CB 1.256 32.957 31.700 0.002 0.000 0.858 309 T N 1.764 116.333 114.554 0.026 0.000 2.942 309 T HA 0.424 4.777 4.350 0.005 0.000 0.327 309 T C -1.575 173.163 174.700 0.063 0.000 1.360 309 T CA -0.576 61.582 62.100 0.097 0.000 1.055 309 T CB 0.242 69.175 68.868 0.109 0.000 1.261 309 T HN 0.105 nan 8.240 nan 0.000 0.485 310 W N 2.266 123.588 121.300 0.037 0.000 2.161 310 W HA 0.649 5.311 4.660 0.004 0.000 0.344 310 W C 0.409 176.931 176.519 0.006 0.000 1.262 310 W CA -0.235 57.129 57.345 0.033 0.000 1.270 310 W CB 0.597 30.073 29.460 0.027 0.000 1.126 310 W HN 0.813 nan 8.180 nan 0.000 0.598 311 A N 2.676 125.640 122.820 0.240 0.000 2.356 311 A HA 0.770 5.093 4.320 0.005 0.000 0.310 311 A C -1.511 176.111 177.584 0.064 0.000 1.075 311 A CA -0.830 51.287 52.037 0.132 0.000 0.746 311 A CB 0.671 19.745 19.000 0.123 0.000 1.221 311 A HN 0.629 nan 8.150 nan 0.000 0.443 312 L N 3.612 124.802 121.223 -0.055 0.000 2.283 312 L HA 0.537 4.880 4.340 0.005 0.000 0.281 312 L C 0.978 177.847 176.870 -0.002 0.000 1.033 312 L CA -0.319 54.412 54.840 -0.181 0.000 0.848 312 L CB 1.175 42.843 42.059 -0.653 0.000 1.226 312 L HN 0.889 nan 8.230 nan 0.000 0.429 313 G N 1.052 109.906 108.800 0.090 0.000 2.695 313 G HA2 0.457 4.420 3.960 0.005 0.000 0.213 313 G HA3 0.457 4.420 3.960 0.005 0.000 0.213 313 G C 0.996 176.000 174.900 0.172 0.000 1.406 313 G CA 0.218 45.389 45.100 0.118 0.000 1.049 313 G HN 0.581 nan 8.290 nan 0.000 0.573 314 A N -1.146 121.787 122.820 0.188 0.000 1.940 314 A HA -0.057 4.266 4.320 0.005 0.000 0.219 314 A C 2.436 180.144 177.584 0.207 0.000 1.176 314 A CA 2.741 54.927 52.037 0.248 0.000 0.631 314 A CB -1.262 17.857 19.000 0.198 0.000 0.814 314 A HN 0.554 nan 8.150 nan 0.000 0.446 315 T N -0.919 113.774 114.554 0.231 0.000 2.653 315 T HA -0.219 4.134 4.350 0.005 0.000 0.268 315 T C 1.610 176.420 174.700 0.184 0.000 1.035 315 T CA 1.815 64.051 62.100 0.227 0.000 1.154 315 T CB -0.415 68.644 68.868 0.317 0.000 0.862 315 T HN 0.502 nan 8.240 nan 0.000 0.441 316 F N 1.015 120.999 119.950 0.058 0.000 2.128 316 F HA 0.114 4.644 4.527 0.005 0.000 0.295 316 F C 2.032 177.867 175.800 0.057 0.000 1.100 316 F CA 0.856 58.875 58.000 0.031 0.000 1.260 316 F CB -0.259 38.660 39.000 -0.135 0.000 1.009 316 F HN 0.044 nan 8.300 nan 0.000 0.476 317 I N -0.115 120.559 120.570 0.174 0.000 2.394 317 I HA -0.258 3.915 4.170 0.005 0.000 0.251 317 I C 2.477 178.560 176.117 -0.057 0.000 1.136 317 I CA 0.984 62.310 61.300 0.044 0.000 1.425 317 I CB -0.468 37.464 38.000 -0.113 0.000 1.079 317 I HN 0.059 nan 8.210 nan 0.000 0.425 318 R N 0.758 121.234 120.500 -0.040 0.000 2.105 318 R HA -0.217 4.126 4.340 0.005 0.000 0.239 318 R C 2.288 178.495 176.300 -0.155 0.000 1.135 318 R CA 1.513 57.567 56.100 -0.077 0.000 0.967 318 R CB -0.145 30.140 30.300 -0.026 0.000 0.861 318 R HN 0.303 nan 8.270 nan 0.000 0.442 319 K N -0.605 119.601 120.400 -0.323 0.000 2.211 319 K HA 0.001 4.324 4.320 0.005 0.000 0.201 319 K C -0.465 175.624 176.600 -0.851 0.000 1.052 319 K CA 0.631 56.521 56.287 -0.660 0.000 0.973 319 K CB 0.390 32.325 32.500 -0.941 0.000 0.766 319 K HN -0.090 nan 8.250 nan 0.000 0.466 320 F N 0.910 120.738 119.950 -0.203 0.000 2.430 320 F HA 0.216 4.746 4.527 0.005 0.000 0.362 320 F C -0.564 175.304 175.800 0.113 0.000 1.103 320 F CA -1.352 56.593 58.000 -0.092 0.000 1.045 320 F CB 0.436 39.196 39.000 -0.400 0.000 1.276 320 F HN -0.090 nan 8.300 nan 0.000 0.444 321 Y N 2.648 123.076 120.300 0.213 0.000 2.810 321 Y HA 0.131 4.684 4.550 0.005 0.000 0.332 321 Y C 0.259 176.308 175.900 0.248 0.000 1.243 321 Y CA 0.631 58.865 58.100 0.223 0.000 1.537 321 Y CB 0.343 38.923 38.460 0.201 0.000 1.265 321 Y HN 0.563 nan 8.280 nan 0.000 0.572 322 T N 7.287 121.783 114.554 -0.097 0.000 2.812 322 T HA 0.224 4.577 4.350 0.005 0.000 0.282 322 T C -1.021 173.398 174.700 -0.468 0.000 0.990 322 T CA -0.856 61.100 62.100 -0.240 0.000 0.960 322 T CB 1.048 69.718 68.868 -0.330 0.000 0.948 322 T HN 0.631 nan 8.240 nan 0.000 0.438 323 E N 2.625 122.477 120.200 -0.581 0.000 2.151 323 E HA 0.448 4.801 4.350 0.005 0.000 0.275 323 E C -1.290 174.746 176.600 -0.940 0.000 0.936 323 E CA -0.724 55.304 56.400 -0.619 0.000 0.777 323 E CB 0.729 30.009 29.700 -0.699 0.000 1.108 323 E HN 0.444 nan 8.360 nan 0.000 0.401 324 F N 3.225 122.660 119.950 -0.857 0.000 2.361 324 F HA 0.210 4.740 4.527 0.005 0.000 0.364 324 F C 0.181 175.490 175.800 -0.818 0.000 1.117 324 F CA -0.828 56.426 58.000 -1.244 0.000 1.071 324 F CB 1.102 38.646 39.000 -2.427 0.000 1.188 324 F HN 0.302 nan 8.300 nan 0.000 0.464 325 D N 3.543 123.860 120.400 -0.138 0.000 2.392 325 D HA 0.262 4.904 4.640 0.005 0.000 0.228 325 D C 0.884 177.337 176.300 0.254 0.000 1.074 325 D CA -0.326 53.674 54.000 0.001 0.000 0.838 325 D CB 0.922 41.677 40.800 -0.075 0.000 1.067 325 D HN 0.518 nan 8.370 nan 0.000 0.511 326 R N 2.436 123.098 120.500 0.269 0.000 2.161 326 R HA 0.060 4.403 4.340 0.005 0.000 0.213 326 R C 1.924 178.339 176.300 0.192 0.000 1.055 326 R CA -0.022 56.256 56.100 0.296 0.000 0.996 326 R CB 0.325 30.815 30.300 0.317 0.000 0.901 326 R HN 0.272 nan 8.270 nan 0.000 0.456 327 R N 1.642 122.221 120.500 0.133 0.000 2.070 327 R HA -0.073 4.270 4.340 0.005 0.000 0.233 327 R C 0.756 177.083 176.300 0.045 0.000 1.137 327 R CA 1.751 57.898 56.100 0.077 0.000 0.945 327 R CB -0.277 30.051 30.300 0.046 0.000 0.845 327 R HN 0.261 nan 8.270 nan 0.000 0.430 328 N N 0.150 118.860 118.700 0.018 0.000 2.280 328 N HA 0.044 4.787 4.740 0.005 0.000 0.192 328 N C -0.776 174.741 175.510 0.012 0.000 1.109 328 N CA 0.017 53.056 53.050 -0.018 0.000 0.855 328 N CB 0.105 38.532 38.487 -0.100 0.000 0.974 328 N HN 0.229 nan 8.380 nan 0.000 0.482 329 N N 0.927 119.673 118.700 0.077 0.000 2.667 329 N HA -0.227 4.516 4.740 0.005 0.000 0.263 329 N C -1.150 174.416 175.510 0.092 0.000 1.038 329 N CA 0.488 53.594 53.050 0.093 0.000 0.749 329 N CB -0.647 37.846 38.487 0.011 0.000 0.892 329 N HN 0.476 nan 8.380 nan 0.000 0.546 330 R N -0.822 119.771 120.500 0.155 0.000 2.734 330 R HA 0.756 5.099 4.340 0.005 0.000 0.271 330 R C -1.435 174.935 176.300 0.115 0.000 1.021 330 R CA -0.977 55.190 56.100 0.111 0.000 0.893 330 R CB 1.386 31.699 30.300 0.022 0.000 1.244 330 R HN 0.046 nan 8.270 nan 0.000 0.464 331 I N 0.680 121.234 120.570 -0.026 0.000 2.509 331 I HA 0.586 4.759 4.170 0.005 0.000 0.293 331 I C -0.092 175.756 176.117 -0.449 0.000 1.020 331 I CA -0.950 60.117 61.300 -0.389 0.000 1.088 331 I CB 2.438 40.108 38.000 -0.549 0.000 1.267 331 I HN 0.871 nan 8.210 nan 0.000 0.430 332 G N 4.955 113.365 108.800 -0.650 0.000 2.416 332 G HA2 0.731 4.694 3.960 0.005 0.000 0.329 332 G HA3 0.731 4.694 3.960 0.005 0.000 0.329 332 G C -1.361 173.116 174.900 -0.706 0.000 1.173 332 G CA -0.246 44.371 45.100 -0.804 0.000 0.929 332 G HN 0.275 nan 8.290 nan 0.000 0.475 333 F N 0.552 120.485 119.950 -0.029 0.000 2.508 333 F HA 0.784 5.315 4.527 0.005 0.000 0.325 333 F C 0.511 176.385 175.800 0.123 0.000 1.090 333 F CA -0.810 57.247 58.000 0.094 0.000 0.945 333 F CB 2.562 41.505 39.000 -0.095 0.000 1.156 333 F HN 0.689 nan 8.300 nan 0.000 0.463 334 A N 2.498 125.445 122.820 0.212 0.000 2.556 334 A HA 0.666 4.989 4.320 0.005 0.000 0.294 334 A C -1.569 176.148 177.584 0.223 0.000 1.091 334 A CA -0.864 51.127 52.037 -0.078 0.000 0.704 334 A CB 1.533 19.934 19.000 -0.997 0.000 1.300 334 A HN 0.874 nan 8.150 nan 0.000 0.406 335 L N 2.059 123.408 121.223 0.210 0.000 2.500 335 L HA 0.458 4.801 4.340 0.005 0.000 0.272 335 L C 0.775 177.719 176.870 0.122 0.000 1.149 335 L CA -0.310 54.637 54.840 0.178 0.000 0.897 335 L CB 0.406 42.538 42.059 0.121 0.000 1.178 335 L HN 0.900 nan 8.230 nan 0.000 0.473 336 A N 6.792 129.680 122.820 0.114 0.000 2.445 336 A HA 0.470 4.793 4.320 0.005 0.000 0.242 336 A C 0.074 177.747 177.584 0.149 0.000 1.075 336 A CA -0.185 51.988 52.037 0.226 0.000 0.777 336 A CB 0.387 19.556 19.000 0.282 0.000 1.013 336 A HN 0.965 nan 8.150 nan 0.000 0.493 337 R N 0.000 120.603 120.500 0.172 0.000 2.786 337 R HA 0.000 4.343 4.340 0.005 0.000 0.208 337 R CA 0.000 56.167 56.100 0.112 0.000 0.921 337 R CB 0.000 30.301 30.300 0.001 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535