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 1z7d_1_A DATA FIRST_RESID 7 DATA SEQUENCE KTPEDYINNE LKYGAHNYDP IPVVLKRAKG VFVYDVNDKR YYDFLSAYSS DATA SEQUENCE VNQGHCHPNI LNAMINQAKN LTICSRAFFS VPLGICERYL TNLLGYDKVL DATA SEQUENCE MMNTGAEANE TAYKLCRKWG YEVKKIPENM AKIVVCKNNX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXQFSKV PYDDLEALEE ELKDPNVCAF IVEPIQGEAG DATA SEQUENCE VIVPSDNYLQ GVYDICKKYN VLFVADEVQT GLGRTGKLLC VHHYNVKPDV DATA SEQUENCE ILLGKALSGG HYPISAVLAN DDIMLVIKPG EHGSTYGGNP LAASICVEAL DATA SEQUENCE NVLINEKLCE NAEKLGGPFL ENLKRELKDS KIVRDVRGKG LLCAIEFKNE DATA SEQUENCE LVNVLDICLK LKENGLITRD VHDKTIRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFD 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.651 176.600 0.086 0.000 0.988 7 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 7 K CB 0.000 32.276 32.500 -0.373 0.000 1.064 8 T N -1.702 112.874 114.554 0.038 0.000 2.881 8 T HA 0.314 4.664 4.350 0.000 0.000 0.278 8 T C -2.157 172.675 174.700 0.220 0.000 0.982 8 T CA -1.722 60.445 62.100 0.111 0.000 0.989 8 T CB 1.094 69.994 68.868 0.053 0.000 1.058 8 T HN 0.135 nan 8.240 nan 0.000 0.529 9 P HA -0.097 nan 4.420 nan 0.000 0.216 9 P C 1.327 178.721 177.300 0.157 0.000 1.153 9 P CA 1.225 64.436 63.100 0.185 0.000 0.858 9 P CB 0.043 31.803 31.700 0.100 0.000 0.789 10 E N -0.748 119.506 120.200 0.091 0.000 2.106 10 E HA -0.172 4.179 4.350 0.000 0.000 0.192 10 E C 1.578 178.203 176.600 0.043 0.000 0.984 10 E CA 1.045 57.478 56.400 0.055 0.000 0.806 10 E CB -0.489 29.228 29.700 0.029 0.000 0.750 10 E HN 0.301 nan 8.360 nan 0.000 0.458 11 D N 0.088 120.496 120.400 0.014 0.000 2.117 11 D HA -0.162 4.478 4.640 0.000 0.000 0.197 11 D C 1.665 177.911 176.300 -0.091 0.000 0.987 11 D CA 1.150 55.106 54.000 -0.074 0.000 0.829 11 D CB -0.370 40.326 40.800 -0.174 0.000 0.961 11 D HN 0.283 nan 8.370 nan 0.000 0.460 12 Y N 0.819 121.135 120.300 0.026 0.000 2.163 12 Y HA -0.059 4.491 4.550 0.000 0.000 0.288 12 Y C 2.506 178.424 175.900 0.031 0.000 1.136 12 Y CA 0.569 58.687 58.100 0.030 0.000 1.147 12 Y CB -0.262 38.210 38.460 0.020 0.000 0.987 12 Y HN -0.079 nan 8.280 nan 0.000 0.509 13 I N 0.112 120.788 120.570 0.178 0.000 2.163 13 I HA -0.363 3.807 4.170 0.000 0.000 0.243 13 I C 1.777 177.927 176.117 0.055 0.000 1.085 13 I CA 1.408 62.762 61.300 0.091 0.000 1.347 13 I CB -0.412 37.621 38.000 0.054 0.000 1.044 13 I HN 0.310 nan 8.210 nan 0.000 0.408 14 N N 0.821 119.544 118.700 0.039 0.000 2.188 14 N HA -0.189 4.551 4.740 0.000 0.000 0.184 14 N C 1.612 177.140 175.510 0.031 0.000 1.018 14 N CA 1.275 54.332 53.050 0.013 0.000 0.858 14 N CB -0.727 37.759 38.487 -0.001 0.000 0.989 14 N HN 0.370 nan 8.380 nan 0.000 0.426 15 N N 1.104 119.846 118.700 0.070 0.000 2.289 15 N HA -0.102 4.638 4.740 0.000 0.000 0.184 15 N C 1.340 176.977 175.510 0.213 0.000 1.016 15 N CA 0.956 54.101 53.050 0.158 0.000 0.872 15 N CB 0.177 38.752 38.487 0.146 0.000 0.973 15 N HN 0.296 nan 8.380 nan 0.000 0.433 16 E N -0.309 119.982 120.200 0.152 0.000 2.112 16 E HA -0.041 4.309 4.350 0.000 0.000 0.190 16 E C 1.823 178.502 176.600 0.133 0.000 0.979 16 E CA 0.461 56.953 56.400 0.154 0.000 0.814 16 E CB 0.019 29.792 29.700 0.122 0.000 0.762 16 E HN 0.424 nan 8.360 nan 0.000 0.460 17 L N 1.080 122.341 121.223 0.064 0.000 2.131 17 L HA -0.193 4.147 4.340 0.000 0.000 0.210 17 L C 2.587 179.557 176.870 0.167 0.000 1.092 17 L CA 1.204 56.073 54.840 0.050 0.000 0.759 17 L CB -0.198 41.805 42.059 -0.093 0.000 0.903 17 L HN 0.024 nan 8.230 nan 0.000 0.435 18 K N -0.602 119.782 120.400 -0.026 0.000 2.044 18 K HA -0.138 4.182 4.320 0.000 0.000 0.204 18 K C 1.753 178.141 176.600 -0.353 0.000 1.049 18 K CA 1.351 57.472 56.287 -0.277 0.000 0.945 18 K CB -0.013 32.133 32.500 -0.590 0.000 0.724 18 K HN 0.167 nan 8.250 nan 0.000 0.440 19 Y N -0.383 119.960 120.300 0.071 0.000 2.462 19 Y HA 0.304 4.854 4.550 0.000 0.000 0.261 19 Y C 0.873 176.805 175.900 0.052 0.000 1.146 19 Y CA -0.015 58.114 58.100 0.048 0.000 1.283 19 Y CB 1.025 39.508 38.460 0.038 0.000 1.090 19 Y HN 0.036 nan 8.280 nan 0.000 0.526 20 G N -0.215 108.697 108.800 0.186 0.000 2.481 20 G HA2 0.626 4.587 3.960 0.000 0.000 0.315 20 G HA3 0.626 4.587 3.960 0.000 0.000 0.315 20 G C -0.798 174.189 174.900 0.144 0.000 1.231 20 G CA -0.589 44.606 45.100 0.158 0.000 0.968 20 G HN 0.213 nan 8.290 nan 0.000 0.482 21 A N 0.344 123.216 122.820 0.088 0.000 2.507 21 A HA 0.302 4.623 4.320 0.000 0.000 0.235 21 A C 0.213 177.902 177.584 0.175 0.000 1.070 21 A CA -0.012 52.043 52.037 0.030 0.000 0.768 21 A CB -0.117 18.890 19.000 0.011 0.000 1.011 21 A HN 0.847 nan 8.150 nan 0.000 0.502 22 H N 1.743 120.814 119.070 0.002 0.000 2.595 22 H HA 0.041 4.597 4.556 0.000 0.000 0.264 22 H C 0.573 175.877 175.328 -0.039 0.000 1.503 22 H CA -0.180 55.868 56.048 0.001 0.000 1.142 22 H CB 0.109 29.867 29.762 -0.006 0.000 1.554 22 H HN 0.796 nan 8.280 nan 0.000 0.501 23 N N 0.228 118.947 118.700 0.032 0.000 2.463 23 N HA -0.098 4.642 4.740 0.000 0.000 0.181 23 N C -0.412 174.837 175.510 -0.435 0.000 1.078 23 N CA 0.419 53.346 53.050 -0.205 0.000 0.902 23 N CB 0.160 38.474 38.487 -0.288 0.000 0.970 23 N HN 0.319 nan 8.380 nan 0.000 0.451 24 Y N -0.302 120.020 120.300 0.036 0.000 2.536 24 Y HA 0.380 4.930 4.550 0.000 0.000 0.347 24 Y C -0.700 175.201 175.900 0.002 0.000 1.000 24 Y CA -1.450 56.659 58.100 0.015 0.000 1.051 24 Y CB 1.799 40.268 38.460 0.015 0.000 1.259 24 Y HN -0.170 nan 8.280 nan 0.000 0.468 25 D N 2.712 123.212 120.400 0.168 0.000 2.483 25 D HA 0.401 5.041 4.640 0.000 0.000 0.281 25 D C -2.606 173.735 176.300 0.069 0.000 1.174 25 D CA -1.551 52.495 54.000 0.076 0.000 0.938 25 D CB 0.372 41.195 40.800 0.037 0.000 1.002 25 D HN 0.207 nan 8.370 nan 0.000 0.501 26 P HA 0.219 nan 4.420 nan 0.000 0.274 26 P C -0.102 177.194 177.300 -0.007 0.000 1.237 26 P CA -0.728 62.383 63.100 0.018 0.000 0.793 26 P CB 0.672 32.366 31.700 -0.010 0.000 0.977 27 I N 3.255 123.810 120.570 -0.025 0.000 2.741 27 I HA -0.017 4.154 4.170 0.000 0.000 0.288 27 I C -1.605 174.479 176.117 -0.056 0.000 1.192 27 I CA -1.955 59.318 61.300 -0.045 0.000 1.426 27 I CB -0.390 37.569 38.000 -0.067 0.000 1.367 27 I HN 0.269 nan 8.210 nan 0.000 0.563 28 P HA 0.155 nan 4.420 nan 0.000 0.230 28 P C -0.748 176.519 177.300 -0.055 0.000 1.791 28 P CA 0.017 63.095 63.100 -0.036 0.000 1.020 28 P CB -0.123 31.567 31.700 -0.015 0.000 1.977 29 V N 1.358 121.211 119.914 -0.101 0.000 2.555 29 V HA 0.405 4.525 4.120 0.000 0.000 0.302 29 V C 0.238 176.263 176.094 -0.114 0.000 1.038 29 V CA -0.993 61.221 62.300 -0.143 0.000 0.887 29 V CB 2.519 34.138 31.823 -0.339 0.000 0.991 29 V HN -0.043 nan 8.190 nan 0.000 0.434 30 V N 5.385 125.249 119.914 -0.083 0.000 2.313 30 V HA 0.387 4.507 4.120 0.000 0.000 0.278 30 V C -0.349 175.666 176.094 -0.132 0.000 1.017 30 V CA -0.440 61.792 62.300 -0.113 0.000 0.823 30 V CB 1.087 32.840 31.823 -0.116 0.000 1.010 30 V HN 0.570 nan 8.190 nan 0.000 0.443 31 L N 5.442 126.585 121.223 -0.134 0.000 2.350 31 L HA 0.498 4.838 4.340 0.000 0.000 0.275 31 L C 1.011 177.812 176.870 -0.115 0.000 1.099 31 L CA 0.307 55.087 54.840 -0.101 0.000 0.808 31 L CB 1.222 43.217 42.059 -0.106 0.000 1.149 31 L HN 0.816 nan 8.230 nan 0.000 0.442 32 K N 1.130 121.491 120.400 -0.064 0.000 2.538 32 K HA 0.324 4.645 4.320 0.000 0.000 0.215 32 K C 0.551 177.136 176.600 -0.024 0.000 1.345 32 K CA -0.371 55.874 56.287 -0.070 0.000 0.985 32 K CB 1.190 33.639 32.500 -0.085 0.000 1.116 32 K HN 0.429 nan 8.250 nan 0.000 0.582 33 R N 0.151 120.670 120.500 0.032 0.000 2.710 33 R HA 0.684 5.024 4.340 0.000 0.000 0.270 33 R C -2.047 174.341 176.300 0.146 0.000 1.021 33 R CA -0.519 55.620 56.100 0.064 0.000 0.889 33 R CB 2.504 32.816 30.300 0.021 0.000 1.243 33 R HN 0.215 nan 8.270 nan 0.000 0.464 34 A N 2.238 125.123 122.820 0.108 0.000 2.594 34 A HA 0.591 4.911 4.320 0.000 0.000 0.296 34 A C -1.833 175.837 177.584 0.142 0.000 1.061 34 A CA -0.695 51.362 52.037 0.033 0.000 0.689 34 A CB 2.055 20.766 19.000 -0.481 0.000 1.280 34 A HN 0.582 nan 8.150 nan 0.000 0.406 35 K N 1.281 121.813 120.400 0.220 0.000 2.587 35 K HA 0.512 4.832 4.320 0.000 0.000 0.256 35 K C 0.498 177.224 176.600 0.210 0.000 0.974 35 K CA 0.433 56.851 56.287 0.218 0.000 0.855 35 K CB 1.300 33.922 32.500 0.204 0.000 1.292 35 K HN 2.611 nan 8.250 nan 0.000 0.444 36 G N 1.693 110.593 108.800 0.167 0.000 2.561 36 G HA2 -0.363 3.597 3.960 0.000 0.000 0.289 36 G HA3 -0.363 3.597 3.960 0.000 0.000 0.289 36 G C 0.694 175.625 174.900 0.051 0.000 1.169 36 G CA 0.565 45.714 45.100 0.081 0.000 0.980 36 G HN 1.122 nan 8.290 nan 0.000 0.550 37 V N -1.779 118.041 119.914 -0.157 0.000 3.461 37 V HA 0.570 4.690 4.120 0.000 0.000 0.267 37 V C 1.152 177.062 176.094 -0.306 0.000 1.186 37 V CA 1.277 63.421 62.300 -0.259 0.000 1.154 37 V CB -0.780 30.800 31.823 -0.405 0.000 0.802 37 V HN 0.532 nan 8.190 nan 0.000 0.474 38 F N 0.726 120.667 119.950 -0.015 0.000 2.458 38 F HA 0.755 5.282 4.527 0.000 0.000 0.330 38 F C 0.016 175.623 175.800 -0.322 0.000 1.082 38 F CA -1.010 56.842 58.000 -0.246 0.000 0.995 38 F CB 2.137 40.904 39.000 -0.388 0.000 1.170 38 F HN 0.006 nan 8.300 nan 0.000 0.478 39 V N -0.094 119.684 119.914 -0.227 0.000 3.001 39 V HA 0.634 4.754 4.120 0.000 0.000 0.314 39 V C -1.811 173.996 176.094 -0.478 0.000 1.099 39 V CA -1.092 61.028 62.300 -0.300 0.000 0.989 39 V CB 1.928 33.632 31.823 -0.198 0.000 1.040 39 V HN 0.631 nan 8.190 nan 0.000 0.434 40 Y N 1.851 122.170 120.300 0.032 0.000 2.361 40 Y HA 0.626 5.176 4.550 0.000 0.000 0.337 40 Y C 0.039 175.967 175.900 0.047 0.000 0.965 40 Y CA -0.809 57.312 58.100 0.035 0.000 1.091 40 Y CB 1.481 39.919 38.460 -0.037 0.000 1.182 40 Y HN 0.989 nan 8.280 nan 0.000 0.450 41 D N 0.496 121.040 120.400 0.240 0.000 2.478 41 D HA 0.089 4.729 4.640 0.000 0.000 0.269 41 D C 1.197 177.544 176.300 0.077 0.000 1.232 41 D CA -0.470 53.617 54.000 0.147 0.000 1.059 41 D CB 0.693 41.620 40.800 0.212 0.000 1.104 41 D HN 0.350 nan 8.370 nan 0.000 0.566 42 V N -2.022 117.903 119.914 0.019 0.000 2.759 42 V HA -0.088 4.032 4.120 0.000 0.000 0.256 42 V C 1.030 177.154 176.094 0.050 0.000 1.080 42 V CA 1.236 63.542 62.300 0.009 0.000 1.101 42 V CB -0.932 30.883 31.823 -0.013 0.000 0.698 42 V HN 0.412 nan 8.190 nan 0.000 0.477 43 N N 0.255 118.992 118.700 0.061 0.000 2.322 43 N HA 0.054 4.794 4.740 0.000 0.000 0.194 43 N C 0.299 175.826 175.510 0.029 0.000 1.126 43 N CA 0.817 53.894 53.050 0.046 0.000 0.845 43 N CB -0.164 38.352 38.487 0.047 0.000 0.976 43 N HN 0.586 nan 8.380 nan 0.000 0.475 44 D N -0.436 119.990 120.400 0.043 0.000 3.079 44 D HA -0.183 4.457 4.640 0.000 0.000 0.214 44 D C -0.216 176.105 176.300 0.035 0.000 1.145 44 D CA 0.882 54.909 54.000 0.044 0.000 0.958 44 D CB -1.158 39.641 40.800 -0.001 0.000 1.117 44 D HN 0.341 nan 8.370 nan 0.000 0.416 45 K N 0.719 121.108 120.400 -0.017 0.000 2.401 45 K HA 0.187 4.507 4.320 0.000 0.000 0.278 45 K C 0.750 177.141 176.600 -0.348 0.000 1.018 45 K CA 0.066 56.228 56.287 -0.209 0.000 0.981 45 K CB 0.976 33.298 32.500 -0.296 0.000 0.933 45 K HN 0.078 nan 8.250 nan 0.000 0.477 46 R N 2.937 123.131 120.500 -0.509 0.000 2.407 46 R HA 0.283 4.624 4.340 0.000 0.000 0.303 46 R C -1.263 174.587 176.300 -0.750 0.000 0.981 46 R CA -0.480 55.235 56.100 -0.642 0.000 0.905 46 R CB 0.601 30.541 30.300 -0.599 0.000 1.099 46 R HN 0.500 nan 8.270 nan 0.000 0.459 47 Y N 2.181 122.302 120.300 -0.298 0.000 2.512 47 Y HA 0.278 4.828 4.550 0.000 0.000 0.348 47 Y C -0.829 175.093 175.900 0.036 0.000 0.990 47 Y CA -0.924 57.122 58.100 -0.090 0.000 1.033 47 Y CB 1.271 39.702 38.460 -0.048 0.000 1.259 47 Y HN 0.449 nan 8.280 nan 0.000 0.461 48 Y N 1.760 122.259 120.300 0.331 0.000 2.537 48 Y HA 0.033 4.583 4.550 0.001 0.000 0.339 48 Y C 0.485 176.555 175.900 0.283 0.000 1.066 48 Y CA 0.015 58.298 58.100 0.305 0.000 1.357 48 Y CB 0.330 38.929 38.460 0.232 0.000 1.175 48 Y HN 0.506 nan 8.280 nan 0.000 0.525 49 D N 3.842 124.462 120.400 0.367 0.000 2.352 49 D HA 0.028 4.668 4.640 0.000 0.000 0.245 49 D C -0.556 175.948 176.300 0.339 0.000 1.224 49 D CA 0.096 54.264 54.000 0.280 0.000 0.879 49 D CB 0.082 41.021 40.800 0.232 0.000 1.057 49 D HN 0.347 nan 8.370 nan 0.000 0.491 50 F N 3.677 123.645 119.950 0.029 0.000 2.730 50 F HA 0.193 4.721 4.527 0.000 0.000 0.295 50 F C 1.115 176.879 175.800 -0.061 0.000 1.143 50 F CA -0.299 57.695 58.000 -0.009 0.000 1.367 50 F CB 0.340 39.350 39.000 0.017 0.000 0.970 50 F HN 0.351 nan 8.300 nan 0.000 0.514 51 L N -0.972 120.239 121.223 -0.020 0.000 2.653 51 L HA 0.243 4.584 4.340 0.000 0.000 0.230 51 L C 1.326 178.062 176.870 -0.225 0.000 1.055 51 L CA 0.777 55.501 54.840 -0.193 0.000 0.880 51 L CB -0.153 41.736 42.059 -0.284 0.000 1.195 51 L HN -0.019 nan 8.230 nan 0.000 0.492 52 S N 0.889 116.501 115.700 -0.147 0.000 3.581 52 S HA -0.223 4.248 4.470 0.000 0.000 0.354 52 S C 0.883 175.382 174.600 -0.169 0.000 1.059 52 S CA 0.956 59.051 58.200 -0.175 0.000 1.060 52 S CB -2.231 60.859 63.200 -0.182 0.000 0.908 52 S HN 1.294 nan 8.310 nan 0.000 0.475 53 A N -0.923 121.805 122.820 -0.153 0.000 2.640 53 A HA -0.209 4.111 4.320 0.000 0.000 0.300 53 A C 0.564 178.158 177.584 0.016 0.000 1.499 53 A CA 1.369 53.358 52.037 -0.080 0.000 0.759 53 A CB -2.261 16.725 19.000 -0.023 0.000 1.048 53 A HN 1.820 nan 8.150 nan 0.000 0.450 54 Y N -2.357 117.923 120.300 -0.033 0.000 3.305 54 Y HA -0.202 4.348 4.550 0.000 0.000 0.212 54 Y C 1.319 177.198 175.900 -0.036 0.000 1.248 54 Y CA 1.532 59.615 58.100 -0.028 0.000 1.359 54 Y CB -2.329 36.119 38.460 -0.021 0.000 1.407 54 Y HN 1.507 nan 8.280 nan 0.000 0.572 55 S N -3.560 112.145 115.700 0.009 0.000 2.857 55 S HA -0.309 4.162 4.470 0.000 0.000 0.268 55 S C 1.537 176.125 174.600 -0.020 0.000 1.297 55 S CA 0.989 59.180 58.200 -0.015 0.000 1.280 55 S CB -1.392 61.814 63.200 0.010 0.000 1.562 55 S HN 0.655 nan 8.310 nan 0.000 0.661 56 S N 0.422 116.114 115.700 -0.013 0.000 2.402 56 S HA -0.034 4.437 4.470 0.000 0.000 0.229 56 S C 1.449 176.016 174.600 -0.055 0.000 1.021 56 S CA 1.371 59.562 58.200 -0.015 0.000 0.974 56 S CB -0.015 63.183 63.200 -0.002 0.000 0.800 56 S HN 1.048 nan 8.310 nan 0.000 0.484 57 V N 0.181 120.016 119.914 -0.132 0.000 2.955 57 V HA 0.417 4.537 4.120 0.000 0.000 0.379 57 V C 0.698 176.697 176.094 -0.158 0.000 1.288 57 V CA -0.466 61.717 62.300 -0.194 0.000 1.358 57 V CB -0.558 30.979 31.823 -0.477 0.000 1.406 57 V HN 0.080 nan 8.190 nan 0.000 0.569 58 N N 1.889 120.531 118.700 -0.097 0.000 2.137 58 N HA -0.211 4.530 4.740 0.000 0.000 0.190 58 N C 1.583 177.055 175.510 -0.064 0.000 1.017 58 N CA 1.961 54.963 53.050 -0.081 0.000 0.859 58 N CB -0.273 38.182 38.487 -0.053 0.000 1.002 58 N HN 0.697 nan 8.380 nan 0.000 0.428 59 Q N -0.387 119.386 119.800 -0.044 0.000 2.482 59 Q HA 0.293 4.633 4.340 0.000 0.000 0.209 59 Q C 0.489 176.537 176.000 0.080 0.000 0.961 59 Q CA 0.461 56.256 55.803 -0.013 0.000 0.945 59 Q CB 0.090 28.786 28.738 -0.070 0.000 1.012 59 Q HN 0.373 nan 8.270 nan 0.000 0.515 60 G N -0.063 108.745 108.800 0.012 0.000 2.675 60 G HA2 -0.182 3.779 3.960 0.000 0.000 0.686 60 G HA3 -0.182 3.779 3.960 0.000 0.000 0.686 60 G C -1.151 173.774 174.900 0.041 0.000 1.215 60 G CA -0.992 44.126 45.100 0.030 0.000 0.777 60 G HN 0.238 nan 8.290 nan 0.000 0.638 61 H N -0.354 118.748 119.070 0.052 0.000 2.928 61 H HA 0.189 4.745 4.556 0.000 0.000 0.338 61 H C 1.566 176.950 175.328 0.094 0.000 1.047 61 H CA 1.372 57.453 56.048 0.055 0.000 1.435 61 H CB 0.398 30.184 29.762 0.040 0.000 1.428 61 H HN 1.294 nan 8.280 nan 0.000 0.590 62 C N 3.080 122.516 119.300 0.228 0.000 4.167 62 C HA -0.187 4.273 4.460 0.000 0.000 0.302 62 C C 1.059 176.202 174.990 0.255 0.000 1.384 62 C CA 0.078 59.233 59.018 0.228 0.000 2.041 62 C CB -2.946 24.882 27.740 0.146 0.000 1.303 62 C HN 0.772 nan 8.230 nan 0.000 0.718 63 H N 2.398 121.612 119.070 0.239 0.000 3.046 63 H HA 0.067 4.624 4.556 0.000 0.000 0.303 63 H C -0.666 174.707 175.328 0.076 0.000 1.002 63 H CA -0.221 55.902 56.048 0.124 0.000 1.460 63 H CB 1.170 30.977 29.762 0.075 0.000 1.493 63 H HN 0.341 nan 8.280 nan 0.000 0.559 64 P HA -0.142 nan 4.420 nan 0.000 0.218 64 P C 0.913 178.267 177.300 0.090 0.000 1.149 64 P CA 1.028 64.147 63.100 0.033 0.000 0.817 64 P CB 0.497 32.172 31.700 -0.042 0.000 0.785 65 N N -0.075 118.765 118.700 0.234 0.000 2.244 65 N HA -0.039 4.701 4.740 0.000 0.000 0.183 65 N C 1.952 177.475 175.510 0.022 0.000 1.016 65 N CA 0.934 54.070 53.050 0.144 0.000 0.866 65 N CB -0.207 38.389 38.487 0.181 0.000 0.980 65 N HN 0.248 nan 8.380 nan 0.000 0.430 66 I N 0.715 121.279 120.570 -0.010 0.000 2.286 66 I HA -0.195 3.975 4.170 0.000 0.000 0.245 66 I C 2.371 178.272 176.117 -0.360 0.000 1.104 66 I CA 0.431 61.577 61.300 -0.258 0.000 1.397 66 I CB -0.195 37.564 38.000 -0.401 0.000 1.072 66 I HN 0.033 nan 8.210 nan 0.000 0.417 67 L N 1.589 122.649 121.223 -0.271 0.000 2.013 67 L HA -0.252 4.088 4.340 0.000 0.000 0.212 67 L C 2.138 178.989 176.870 -0.032 0.000 1.073 67 L CA 2.025 56.823 54.840 -0.070 0.000 0.753 67 L CB -0.939 41.181 42.059 0.102 0.000 0.890 67 L HN 0.209 nan 8.230 nan 0.000 0.432 68 N N 0.061 118.747 118.700 -0.023 0.000 2.120 68 N HA -0.138 4.602 4.740 0.000 0.000 0.188 68 N C 1.830 177.322 175.510 -0.031 0.000 1.024 68 N CA 1.622 54.664 53.050 -0.014 0.000 0.852 68 N CB -0.586 37.898 38.487 -0.004 0.000 1.003 68 N HN 0.553 nan 8.380 nan 0.000 0.424 69 A N 1.034 123.819 122.820 -0.059 0.000 1.902 69 A HA -0.108 4.212 4.320 0.000 0.000 0.217 69 A C 2.269 179.817 177.584 -0.061 0.000 1.181 69 A CA 1.362 53.357 52.037 -0.069 0.000 0.623 69 A CB -0.550 18.389 19.000 -0.101 0.000 0.818 69 A HN 0.306 nan 8.150 nan 0.000 0.443 70 M N -0.232 119.330 119.600 -0.064 0.000 2.065 70 M HA -0.157 4.323 4.480 0.000 0.000 0.259 70 M C 1.978 178.284 176.300 0.010 0.000 1.069 70 M CA 2.079 57.368 55.300 -0.018 0.000 1.110 70 M CB -0.385 32.229 32.600 0.023 0.000 1.328 70 M HN 0.439 nan 8.290 nan 0.000 0.405 71 I N 0.733 121.312 120.570 0.015 0.000 2.127 71 I HA -0.371 3.800 4.170 0.000 0.000 0.241 71 I C 1.982 178.103 176.117 0.007 0.000 1.075 71 I CA 1.359 62.671 61.300 0.019 0.000 1.334 71 I CB -1.013 36.999 38.000 0.020 0.000 1.040 71 I HN 0.400 nan 8.210 nan 0.000 0.405 72 N N 0.457 119.154 118.700 -0.005 0.000 2.149 72 N HA -0.242 4.498 4.740 0.000 0.000 0.188 72 N C 1.868 177.372 175.510 -0.011 0.000 1.019 72 N CA 1.314 54.358 53.050 -0.009 0.000 0.857 72 N CB -0.330 38.147 38.487 -0.017 0.000 0.997 72 N HN 0.404 nan 8.380 nan 0.000 0.426 73 Q N 0.688 120.478 119.800 -0.016 0.000 2.123 73 Q HA 0.205 4.545 4.340 0.000 0.000 0.196 73 Q C 1.778 177.776 176.000 -0.002 0.000 0.958 73 Q CA 1.374 57.167 55.803 -0.018 0.000 0.841 73 Q CB -0.426 28.289 28.738 -0.037 0.000 0.915 73 Q HN 0.282 nan 8.270 nan 0.000 0.455 74 A N 0.474 123.300 122.820 0.011 0.000 2.067 74 A HA -0.141 4.179 4.320 0.000 0.000 0.219 74 A C 1.817 179.417 177.584 0.027 0.000 1.158 74 A CA 1.295 53.350 52.037 0.030 0.000 0.661 74 A CB -0.364 18.667 19.000 0.052 0.000 0.801 74 A HN 0.349 nan 8.150 nan 0.000 0.452 75 K N -0.405 120.005 120.400 0.018 0.000 2.217 75 K HA -0.051 4.269 4.320 0.000 0.000 0.202 75 K C 1.199 177.805 176.600 0.010 0.000 1.051 75 K CA 1.106 57.402 56.287 0.015 0.000 0.952 75 K CB -0.068 32.438 32.500 0.010 0.000 0.736 75 K HN 0.420 nan 8.250 nan 0.000 0.453 76 N N -0.080 118.624 118.700 0.007 0.000 2.349 76 N HA 0.084 4.824 4.740 0.000 0.000 0.180 76 N C 0.168 175.681 175.510 0.005 0.000 1.024 76 N CA 0.512 53.564 53.050 0.003 0.000 0.869 76 N CB 0.776 39.261 38.487 -0.002 0.000 1.022 76 N HN 0.035 nan 8.380 nan 0.000 0.433 77 L N 0.473 121.701 121.223 0.008 0.000 2.787 77 L HA 0.110 4.450 4.340 0.000 0.000 0.260 77 L C 0.133 177.012 176.870 0.015 0.000 0.921 77 L CA 0.071 54.917 54.840 0.011 0.000 0.984 77 L CB 1.675 43.739 42.059 0.007 0.000 1.519 77 L HN 0.110 nan 8.230 nan 0.000 0.452 78 T N 1.791 116.363 114.554 0.029 0.000 3.026 78 T HA 0.363 4.713 4.350 0.000 0.000 0.245 78 T C 0.356 175.079 174.700 0.039 0.000 1.004 78 T CA 0.088 62.217 62.100 0.048 0.000 1.069 78 T CB 0.838 69.765 68.868 0.098 0.000 1.005 78 T HN 0.390 nan 8.240 nan 0.000 0.472 79 I N 0.485 121.064 120.570 0.015 0.000 2.743 79 I HA 0.448 4.618 4.170 0.000 0.000 0.292 79 I C -0.366 175.738 176.117 -0.021 0.000 1.343 79 I CA -0.962 60.312 61.300 -0.042 0.000 1.038 79 I CB 1.878 39.788 38.000 -0.150 0.000 1.311 79 I HN 0.370 nan 8.210 nan 0.000 0.426 80 C N 3.087 122.384 119.300 -0.004 0.000 3.931 80 C HA 0.713 5.173 4.460 0.000 0.000 0.378 80 C C 0.636 175.679 174.990 0.089 0.000 1.554 80 C CA 0.059 59.135 59.018 0.097 0.000 1.926 80 C CB -1.072 26.774 27.740 0.177 0.000 2.837 80 C HN 1.486 nan 8.230 nan 0.000 0.701 81 S N 0.727 116.389 115.700 -0.064 0.000 3.656 81 S HA -0.126 4.344 4.470 0.000 0.000 0.764 81 S C -0.055 174.423 174.600 -0.203 0.000 1.134 81 S CA 0.076 58.178 58.200 -0.163 0.000 1.138 81 S CB -0.653 62.433 63.200 -0.191 0.000 0.596 81 S HN 0.611 nan 8.310 nan 0.000 0.459 82 R N 1.261 121.612 120.500 -0.249 0.000 2.325 82 R HA 0.342 4.682 4.340 0.000 0.000 0.214 82 R C 2.257 178.311 176.300 -0.411 0.000 0.961 82 R CA 0.858 56.788 56.100 -0.282 0.000 1.086 82 R CB -1.438 28.727 30.300 -0.226 0.000 1.037 82 R HN 0.877 nan 8.270 nan 0.000 0.493 83 A N 0.304 122.778 122.820 -0.577 0.000 2.067 83 A HA 0.027 4.347 4.320 0.000 0.000 0.219 83 A C 0.225 177.214 177.584 -0.992 0.000 1.158 83 A CA 0.996 52.508 52.037 -0.875 0.000 0.661 83 A CB -0.034 18.214 19.000 -1.252 0.000 0.801 83 A HN 0.109 nan 8.150 nan 0.000 0.452 84 F N -3.408 116.445 119.950 -0.162 0.000 2.664 84 F HA 0.690 5.217 4.527 0.000 0.000 0.329 84 F C -0.405 175.280 175.800 -0.191 0.000 1.090 84 F CA -2.000 55.935 58.000 -0.109 0.000 0.978 84 F CB 0.598 39.591 39.000 -0.011 0.000 1.378 84 F HN -0.080 nan 8.300 nan 0.000 0.495 85 F N 0.434 120.494 119.950 0.183 0.000 2.399 85 F HA 0.612 5.139 4.527 0.000 0.000 0.328 85 F C 0.416 176.261 175.800 0.076 0.000 1.084 85 F CA -0.557 57.497 58.000 0.089 0.000 1.053 85 F CB 1.783 40.819 39.000 0.061 0.000 1.209 85 F HN 0.415 nan 8.300 nan 0.000 0.502 86 S N 0.239 116.081 115.700 0.237 0.000 2.566 86 S HA 0.493 4.964 4.470 0.000 0.000 0.298 86 S C 0.249 174.917 174.600 0.113 0.000 1.083 86 S CA -0.799 57.482 58.200 0.136 0.000 0.978 86 S CB 1.577 64.823 63.200 0.075 0.000 1.073 86 S HN 0.357 nan 8.310 nan 0.000 0.491 87 V N 2.170 122.124 119.914 0.067 0.000 2.255 87 V HA -0.066 4.055 4.120 0.000 0.000 0.247 87 V C -0.734 175.379 176.094 0.032 0.000 1.051 87 V CA 2.016 64.340 62.300 0.040 0.000 1.018 87 V CB -1.780 30.054 31.823 0.018 0.000 0.641 87 V HN 0.765 nan 8.190 nan 0.000 0.445 88 P HA -0.108 nan 4.420 nan 0.000 0.218 88 P C 1.816 179.121 177.300 0.008 0.000 1.149 88 P CA 0.810 63.909 63.100 -0.001 0.000 0.817 88 P CB -0.055 31.631 31.700 -0.022 0.000 0.785 89 L N 0.300 121.539 121.223 0.027 0.000 1.990 89 L HA -0.107 4.234 4.340 0.000 0.000 0.213 89 L C 2.266 179.167 176.870 0.052 0.000 1.072 89 L CA 2.560 57.422 54.840 0.036 0.000 0.755 89 L CB -1.684 40.405 42.059 0.050 0.000 0.889 89 L HN -0.004 nan 8.230 nan 0.000 0.432 90 G N -0.690 108.151 108.800 0.068 0.000 2.422 90 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 90 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 90 G C 1.643 176.576 174.900 0.056 0.000 1.140 90 G CA 0.960 46.099 45.100 0.066 0.000 0.775 90 G HN 0.497 nan 8.290 nan 0.000 0.545 91 I N 0.142 120.738 120.570 0.043 0.000 2.163 91 I HA -0.234 3.936 4.170 0.000 0.000 0.243 91 I C 2.908 179.066 176.117 0.068 0.000 1.085 91 I CA 0.944 62.270 61.300 0.043 0.000 1.347 91 I CB -0.447 37.560 38.000 0.013 0.000 1.044 91 I HN 0.326 nan 8.210 nan 0.000 0.408 92 C N 1.323 120.650 119.300 0.044 0.000 2.453 92 C HA -0.146 4.314 4.460 0.000 0.000 0.277 92 C C 2.703 177.764 174.990 0.118 0.000 1.262 92 C CA 1.205 60.260 59.018 0.060 0.000 1.718 92 C CB -0.953 26.795 27.740 0.014 0.000 2.031 92 C HN 0.464 nan 8.230 nan 0.000 0.480 93 E N 0.042 120.293 120.200 0.084 0.000 2.038 93 E HA -0.268 4.082 4.350 0.000 0.000 0.195 93 E C 2.430 179.083 176.600 0.088 0.000 1.000 93 E CA 1.467 57.915 56.400 0.080 0.000 0.803 93 E CB -0.385 29.354 29.700 0.066 0.000 0.750 93 E HN 0.611 nan 8.360 nan 0.000 0.448 94 R N 0.153 120.705 120.500 0.087 0.000 2.096 94 R HA -0.241 4.099 4.340 0.000 0.000 0.240 94 R C 2.372 178.726 176.300 0.089 0.000 1.139 94 R CA 1.758 57.903 56.100 0.075 0.000 0.952 94 R CB -0.456 29.884 30.300 0.067 0.000 0.854 94 R HN 0.258 nan 8.270 nan 0.000 0.436 95 Y N 0.964 121.270 120.300 0.010 0.000 2.097 95 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 95 Y C 1.996 177.904 175.900 0.013 0.000 1.152 95 Y CA 1.996 60.099 58.100 0.007 0.000 1.136 95 Y CB -0.280 38.179 38.460 -0.001 0.000 0.975 95 Y HN 0.074 nan 8.280 nan 0.000 0.498 96 L N -0.444 120.874 121.223 0.160 0.000 2.056 96 L HA -0.213 4.128 4.340 0.000 0.000 0.207 96 L C 2.665 179.542 176.870 0.011 0.000 1.078 96 L CA 1.960 56.847 54.840 0.078 0.000 0.749 96 L CB -0.876 41.256 42.059 0.122 0.000 0.901 96 L HN 0.448 nan 8.230 nan 0.000 0.433 97 T N -3.565 111.009 114.554 0.034 0.000 2.821 97 T HA -0.120 4.230 4.350 0.000 0.000 0.267 97 T C 1.701 176.400 174.700 -0.002 0.000 1.046 97 T CA 1.251 63.382 62.100 0.051 0.000 1.139 97 T CB -0.386 68.518 68.868 0.061 0.000 0.871 97 T HN 0.189 nan 8.240 nan 0.000 0.454 98 N N 1.509 120.176 118.700 -0.055 0.000 2.084 98 N HA 0.040 4.780 4.740 0.000 0.000 0.190 98 N C 1.901 177.330 175.510 -0.135 0.000 1.030 98 N CA 0.981 53.975 53.050 -0.094 0.000 0.849 98 N CB -0.766 37.653 38.487 -0.113 0.000 1.012 98 N HN 0.347 nan 8.380 nan 0.000 0.423 99 L N 0.236 121.328 121.223 -0.218 0.000 2.042 99 L HA -0.107 4.233 4.340 0.000 0.000 0.210 99 L C 1.419 178.243 176.870 -0.076 0.000 1.076 99 L CA 1.430 56.142 54.840 -0.213 0.000 0.749 99 L CB -0.066 41.800 42.059 -0.321 0.000 0.893 99 L HN 0.161 nan 8.230 nan 0.000 0.432 100 L N -1.053 120.164 121.223 -0.011 0.000 2.590 100 L HA 0.260 4.600 4.340 0.000 0.000 0.227 100 L C 1.108 177.983 176.870 0.008 0.000 1.099 100 L CA 0.491 55.381 54.840 0.082 0.000 0.872 100 L CB 0.152 42.322 42.059 0.185 0.000 1.088 100 L HN 0.441 nan 8.230 nan 0.000 0.479 101 G N -0.103 108.657 108.800 -0.067 0.000 2.291 101 G HA2 -0.294 3.666 3.960 0.000 0.000 0.271 101 G HA3 -0.294 3.666 3.960 0.000 0.000 0.271 101 G C -0.517 174.126 174.900 -0.429 0.000 1.099 101 G CA -0.269 44.705 45.100 -0.211 0.000 0.919 101 G HN 0.216 nan 8.290 nan 0.000 0.496 102 Y N -1.046 119.242 120.300 -0.020 0.000 2.570 102 Y HA 0.497 5.047 4.550 0.000 0.000 0.345 102 Y C 1.162 177.055 175.900 -0.011 0.000 1.014 102 Y CA -0.891 57.199 58.100 -0.017 0.000 1.063 102 Y CB 1.380 39.826 38.460 -0.024 0.000 1.272 102 Y HN 0.042 nan 8.280 nan 0.000 0.477 103 D N 0.762 121.257 120.400 0.158 0.000 2.117 103 D HA -0.041 4.599 4.640 0.000 0.000 0.198 103 D C -0.153 176.200 176.300 0.088 0.000 0.982 103 D CA 1.657 55.712 54.000 0.092 0.000 0.828 103 D CB 0.287 41.134 40.800 0.078 0.000 0.967 103 D HN 0.425 nan 8.370 nan 0.000 0.464 104 K N -0.644 119.816 120.400 0.099 0.000 2.508 104 K HA 0.562 4.882 4.320 0.000 0.000 0.260 104 K C -1.445 175.179 176.600 0.041 0.000 0.949 104 K CA -0.705 55.620 56.287 0.064 0.000 0.834 104 K CB 3.694 36.225 32.500 0.053 0.000 1.365 104 K HN -0.222 nan 8.250 nan 0.000 0.437 105 V N 2.310 122.243 119.914 0.031 0.000 2.962 105 V HA 0.606 4.726 4.120 0.000 0.000 0.313 105 V C -1.952 174.148 176.094 0.010 0.000 1.099 105 V CA -0.923 61.382 62.300 0.008 0.000 0.971 105 V CB 2.017 33.852 31.823 0.020 0.000 1.028 105 V HN 0.562 nan 8.190 nan 0.000 0.430 106 L N 6.580 127.800 121.223 -0.005 0.000 2.372 106 L HA 0.653 4.993 4.340 0.000 0.000 0.273 106 L C -0.691 176.180 176.870 0.003 0.000 0.989 106 L CA -0.543 54.299 54.840 0.004 0.000 0.841 106 L CB 1.625 43.685 42.059 0.001 0.000 1.225 106 L HN 0.629 nan 8.230 nan 0.000 0.414 107 M N 5.670 125.278 119.600 0.012 0.000 2.233 107 M HA 0.467 4.948 4.480 0.000 0.000 0.355 107 M C -0.187 176.127 176.300 0.025 0.000 1.191 107 M CA 0.026 55.336 55.300 0.017 0.000 1.101 107 M CB 1.430 34.042 32.600 0.019 0.000 1.592 107 M HN 0.556 nan 8.290 nan 0.000 0.461 108 M N 1.653 121.272 119.600 0.033 0.000 2.970 108 M HA 0.414 4.894 4.480 0.000 0.000 0.284 108 M C 0.604 176.947 176.300 0.072 0.000 1.254 108 M CA -0.464 54.865 55.300 0.049 0.000 0.744 108 M CB 1.141 33.762 32.600 0.036 0.000 1.758 108 M HN 0.508 nan 8.290 nan 0.000 0.428 109 N N -0.136 118.611 118.700 0.077 0.000 2.591 109 N HA 0.069 4.810 4.740 0.000 0.000 0.200 109 N C 0.399 175.940 175.510 0.051 0.000 1.040 109 N CA 0.774 53.879 53.050 0.092 0.000 0.911 109 N CB 0.415 38.952 38.487 0.084 0.000 1.259 109 N HN 0.775 nan 8.380 nan 0.000 0.438 110 T N -2.765 111.805 114.554 0.025 0.000 2.942 110 T HA 0.555 4.906 4.350 0.000 0.000 0.289 110 T C 1.279 175.972 174.700 -0.011 0.000 1.044 110 T CA -0.507 61.594 62.100 0.003 0.000 1.023 110 T CB 2.044 70.908 68.868 -0.006 0.000 1.123 110 T HN 0.075 nan 8.240 nan 0.000 0.512 111 G N 0.299 109.085 108.800 -0.023 0.000 2.440 111 G HA2 -0.012 3.949 3.960 0.000 0.000 0.218 111 G HA3 -0.012 3.949 3.960 0.000 0.000 0.218 111 G C 1.676 176.540 174.900 -0.059 0.000 1.154 111 G CA 0.784 45.860 45.100 -0.041 0.000 0.767 111 G HN 1.127 nan 8.290 nan 0.000 0.552 112 A N 0.595 123.387 122.820 -0.047 0.000 1.969 112 A HA 0.035 4.355 4.320 0.000 0.000 0.218 112 A C 2.145 179.692 177.584 -0.062 0.000 1.169 112 A CA 1.816 53.822 52.037 -0.052 0.000 0.635 112 A CB -0.296 18.690 19.000 -0.024 0.000 0.810 112 A HN 0.463 nan 8.150 nan 0.000 0.445 113 E N -0.323 119.857 120.200 -0.034 0.000 2.106 113 E HA -0.059 4.291 4.350 0.000 0.000 0.192 113 E C 2.307 178.873 176.600 -0.057 0.000 0.984 113 E CA 0.790 57.180 56.400 -0.017 0.000 0.806 113 E CB -0.231 29.483 29.700 0.025 0.000 0.750 113 E HN 0.623 nan 8.360 nan 0.000 0.458 114 A N 1.693 124.469 122.820 -0.073 0.000 1.902 114 A HA -0.211 4.110 4.320 0.000 0.000 0.217 114 A C 1.859 179.325 177.584 -0.195 0.000 1.181 114 A CA 1.404 53.380 52.037 -0.101 0.000 0.623 114 A CB -0.427 18.522 19.000 -0.085 0.000 0.818 114 A HN 0.132 nan 8.150 nan 0.000 0.443 115 N N 0.161 118.703 118.700 -0.263 0.000 2.043 115 N HA -0.134 4.607 4.740 0.000 0.000 0.193 115 N C 1.630 176.588 175.510 -0.919 0.000 1.037 115 N CA 1.533 54.258 53.050 -0.541 0.000 0.851 115 N CB -0.381 37.851 38.487 -0.425 0.000 1.027 115 N HN 0.458 nan 8.380 nan 0.000 0.422 116 E N 0.221 120.125 120.200 -0.494 0.000 2.106 116 E HA -0.062 4.288 4.350 0.000 0.000 0.192 116 E C 1.876 178.394 176.600 -0.137 0.000 0.984 116 E CA 0.918 57.170 56.400 -0.247 0.000 0.806 116 E CB -0.619 29.054 29.700 -0.045 0.000 0.750 116 E HN 0.374 nan 8.360 nan 0.000 0.458 117 T N 1.388 115.868 114.554 -0.125 0.000 2.746 117 T HA -0.120 4.230 4.350 0.000 0.000 0.267 117 T C 1.960 176.624 174.700 -0.061 0.000 1.039 117 T CA 1.533 63.600 62.100 -0.055 0.000 1.142 117 T CB -0.211 68.640 68.868 -0.028 0.000 0.866 117 T HN 0.280 nan 8.240 nan 0.000 0.444 118 A N 0.432 123.166 122.820 -0.142 0.000 1.902 118 A HA -0.080 4.240 4.320 0.000 0.000 0.217 118 A C 2.034 179.642 177.584 0.041 0.000 1.181 118 A CA 1.313 53.294 52.037 -0.093 0.000 0.623 118 A CB -1.072 17.839 19.000 -0.149 0.000 0.818 118 A HN 0.691 nan 8.150 nan 0.000 0.443 119 Y N 0.064 120.388 120.300 0.040 0.000 2.128 119 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 119 Y C 2.590 178.501 175.900 0.018 0.000 1.154 119 Y CA 1.393 59.522 58.100 0.049 0.000 1.149 119 Y CB -0.212 38.322 38.460 0.123 0.000 0.976 119 Y HN 0.239 nan 8.280 nan 0.000 0.505 120 K N -0.090 120.420 120.400 0.184 0.000 2.057 120 K HA -0.199 4.121 4.320 0.000 0.000 0.207 120 K C 1.965 178.627 176.600 0.103 0.000 1.049 120 K CA 1.353 57.711 56.287 0.118 0.000 0.931 120 K CB -0.400 32.146 32.500 0.077 0.000 0.714 120 K HN 0.177 nan 8.250 nan 0.000 0.440 121 L N 1.224 122.497 121.223 0.084 0.000 2.017 121 L HA -0.177 4.163 4.340 0.000 0.000 0.208 121 L C 2.123 179.061 176.870 0.113 0.000 1.073 121 L CA 1.721 56.611 54.840 0.084 0.000 0.745 121 L CB -0.617 41.464 42.059 0.036 0.000 0.894 121 L HN 0.170 nan 8.230 nan 0.000 0.432 122 C N -0.141 119.213 119.300 0.090 0.000 2.432 122 C HA -0.115 4.346 4.460 0.000 0.000 0.277 122 C C 2.821 177.879 174.990 0.114 0.000 1.249 122 C CA 0.939 60.013 59.018 0.095 0.000 1.725 122 C CB -0.993 26.789 27.740 0.070 0.000 2.028 122 C HN 0.515 nan 8.230 nan 0.000 0.477 123 R N 0.667 121.178 120.500 0.017 0.000 2.092 123 R HA -0.115 4.225 4.340 0.000 0.000 0.231 123 R C 2.263 178.451 176.300 -0.188 0.000 1.119 123 R CA 1.086 57.078 56.100 -0.182 0.000 0.970 123 R CB -0.313 29.913 30.300 -0.125 0.000 0.864 123 R HN 0.546 nan 8.270 nan 0.000 0.440 124 K N -0.002 120.447 120.400 0.082 0.000 2.097 124 K HA -0.188 4.132 4.320 0.000 0.000 0.205 124 K C 1.817 178.506 176.600 0.149 0.000 1.050 124 K CA 1.198 57.591 56.287 0.177 0.000 0.938 124 K CB -0.122 32.483 32.500 0.174 0.000 0.718 124 K HN 0.199 nan 8.250 nan 0.000 0.442 125 W N 0.905 122.194 121.300 -0.018 0.000 2.381 125 W HA -0.072 4.588 4.660 0.000 0.000 0.301 125 W C 1.708 178.196 176.519 -0.051 0.000 1.205 125 W CA 1.951 59.287 57.345 -0.014 0.000 1.285 125 W CB -0.654 28.801 29.460 -0.009 0.000 1.133 125 W HN 0.128 nan 8.180 nan 0.000 0.521 126 G N -0.040 108.781 108.800 0.035 0.000 2.491 126 G HA2 -0.380 3.580 3.960 0.000 0.000 0.218 126 G HA3 -0.380 3.580 3.960 0.000 0.000 0.218 126 G C 1.182 175.874 174.900 -0.347 0.000 1.180 126 G CA 1.563 46.509 45.100 -0.257 0.000 0.774 126 G HN 0.359 nan 8.290 nan 0.000 0.562 127 Y N 0.568 120.816 120.300 -0.088 0.000 2.145 127 Y HA -0.000 4.550 4.550 0.000 0.000 0.286 127 Y C 2.696 178.511 175.900 -0.142 0.000 1.145 127 Y CA 1.237 59.279 58.100 -0.096 0.000 1.148 127 Y CB -0.685 37.747 38.460 -0.046 0.000 0.981 127 Y HN 0.406 nan 8.280 nan 0.000 0.507 128 E N -0.460 119.739 120.200 -0.002 0.000 2.170 128 E HA -0.056 4.295 4.350 0.000 0.000 0.191 128 E C 1.561 178.055 176.600 -0.177 0.000 0.981 128 E CA 1.028 57.398 56.400 -0.050 0.000 0.830 128 E CB 0.111 29.812 29.700 0.003 0.000 0.775 128 E HN 0.244 nan 8.360 nan 0.000 0.470 129 V N 0.130 119.798 119.914 -0.409 0.000 2.911 129 V HA 0.044 4.164 4.120 0.000 0.000 0.237 129 V C 2.049 177.793 176.094 -0.584 0.000 1.156 129 V CA 0.676 62.653 62.300 -0.538 0.000 1.180 129 V CB 0.069 31.402 31.823 -0.815 0.000 0.932 129 V HN 0.043 nan 8.190 nan 0.000 0.483 130 K N 0.345 120.249 120.400 -0.827 0.000 2.432 130 K HA -0.043 4.277 4.320 0.000 0.000 0.196 130 K C 0.206 176.650 176.600 -0.261 0.000 1.038 130 K CA 0.325 56.283 56.287 -0.548 0.000 0.986 130 K CB 0.213 32.353 32.500 -0.600 0.000 0.782 130 K HN 0.128 nan 8.250 nan 0.000 0.485 131 K N 0.392 120.667 120.400 -0.207 0.000 3.071 131 K HA -0.202 4.119 4.320 0.000 0.000 0.265 131 K C -0.460 176.124 176.600 -0.028 0.000 1.060 131 K CA 0.737 56.975 56.287 -0.083 0.000 0.767 131 K CB -2.560 29.897 32.500 -0.072 0.000 1.241 131 K HN 0.313 nan 8.250 nan 0.000 0.486 132 I N 2.023 122.582 120.570 -0.019 0.000 2.683 132 I HA -0.020 4.150 4.170 0.000 0.000 0.286 132 I C -1.470 174.754 176.117 0.178 0.000 1.175 132 I CA -1.560 59.768 61.300 0.047 0.000 1.429 132 I CB 0.091 38.076 38.000 -0.024 0.000 1.371 132 I HN -0.097 nan 8.210 nan 0.000 0.569 133 P HA 0.013 nan 4.420 nan 0.000 0.269 133 P C -0.332 177.032 177.300 0.107 0.000 1.209 133 P CA -0.246 62.901 63.100 0.077 0.000 0.776 133 P CB 0.398 32.120 31.700 0.036 0.000 0.876 134 E N 2.150 122.311 120.200 -0.064 0.000 2.481 134 E HA -0.104 4.246 4.350 0.000 0.000 0.263 134 E C 0.747 177.282 176.600 -0.109 0.000 0.992 134 E CA 0.762 56.989 56.400 -0.288 0.000 0.938 134 E CB -0.395 29.128 29.700 -0.296 0.000 0.933 134 E HN 0.484 nan 8.360 nan 0.000 0.453 135 N N 0.729 119.350 118.700 -0.131 0.000 2.961 135 N HA -0.229 4.511 4.740 0.000 0.000 0.223 135 N C 0.738 176.347 175.510 0.164 0.000 0.866 135 N CA 1.031 54.116 53.050 0.059 0.000 1.030 135 N CB -0.527 37.956 38.487 -0.007 0.000 1.037 135 N HN 0.327 nan 8.380 nan 0.000 0.608 136 M N 0.302 120.040 119.600 0.230 0.000 2.502 136 M HA 0.261 4.741 4.480 0.000 0.000 0.243 136 M C 0.793 177.128 176.300 0.059 0.000 1.130 136 M CA 0.309 55.682 55.300 0.123 0.000 1.055 136 M CB -0.513 32.141 32.600 0.090 0.000 1.457 136 M HN 0.253 nan 8.290 nan 0.000 0.488 137 A N 2.078 124.918 122.820 0.034 0.000 2.515 137 A HA 0.128 4.448 4.320 0.000 0.000 0.263 137 A C 0.400 177.878 177.584 -0.176 0.000 1.096 137 A CA 0.186 52.093 52.037 -0.216 0.000 0.769 137 A CB -0.200 18.415 19.000 -0.643 0.000 1.040 137 A HN 0.330 nan 8.150 nan 0.000 0.505 138 K N 3.532 123.845 120.400 -0.145 0.000 2.206 138 K HA 0.584 4.904 4.320 0.000 0.000 0.264 138 K C -1.110 175.388 176.600 -0.169 0.000 0.967 138 K CA -0.451 55.737 56.287 -0.165 0.000 0.844 138 K CB 0.733 33.181 32.500 -0.087 0.000 1.099 138 K HN 0.697 nan 8.250 nan 0.000 0.441 139 I N 4.435 124.825 120.570 -0.301 0.000 2.336 139 I HA 0.184 4.354 4.170 0.000 0.000 0.292 139 I C -0.235 175.904 176.117 0.037 0.000 0.991 139 I CA -1.126 60.078 61.300 -0.160 0.000 1.227 139 I CB 1.821 39.643 38.000 -0.297 0.000 1.366 139 I HN 0.263 nan 8.210 nan 0.000 0.466 140 V N 7.296 127.314 119.914 0.174 0.000 2.509 140 V HA 0.420 4.540 4.120 0.000 0.000 0.284 140 V C 0.085 176.434 176.094 0.424 0.000 1.047 140 V CA -0.441 62.035 62.300 0.295 0.000 0.952 140 V CB 1.999 33.985 31.823 0.272 0.000 0.988 140 V HN 0.478 nan 8.190 nan 0.000 0.469 141 V N 3.707 123.841 119.914 0.367 0.000 3.102 141 V HA 0.501 4.622 4.120 0.000 0.000 0.312 141 V C -0.472 175.813 176.094 0.318 0.000 1.135 141 V CA -0.473 61.994 62.300 0.277 0.000 1.022 141 V CB 2.554 34.488 31.823 0.185 0.000 1.056 141 V HN 1.044 nan 8.190 nan 0.000 0.436 142 C N 3.250 122.711 119.300 0.268 0.000 2.466 142 C HA 0.422 4.882 4.460 0.000 0.000 0.379 142 C C 0.444 175.523 174.990 0.148 0.000 1.251 142 C CA -0.988 58.197 59.018 0.278 0.000 2.263 142 C CB 0.311 28.275 27.740 0.373 0.000 2.511 142 C HN 0.816 nan 8.230 nan 0.000 0.573 143 K N 2.986 123.462 120.400 0.128 0.000 2.485 143 K HA 0.000 4.321 4.320 0.000 0.000 0.277 143 K C 0.419 177.036 176.600 0.028 0.000 0.990 143 K CA 0.584 56.909 56.287 0.064 0.000 0.994 143 K CB 0.130 32.663 32.500 0.054 0.000 0.906 143 K HN 0.736 nan 8.250 nan 0.000 0.488 144 N N 0.874 119.578 118.700 0.007 0.000 2.747 144 N HA -0.203 4.537 4.740 0.000 0.000 0.249 144 N C -0.578 174.917 175.510 -0.024 0.000 1.107 144 N CA 1.207 54.252 53.050 -0.008 0.000 0.707 144 N CB -2.004 36.457 38.487 -0.043 0.000 1.054 144 N HN 0.831 nan 8.380 nan 0.000 0.555 173 F N 0.436 120.354 119.950 -0.053 0.000 2.579 173 F HA 0.892 5.419 4.527 0.000 0.000 0.324 173 F C 0.433 176.219 175.800 -0.023 0.000 1.058 173 F CA -0.770 57.195 58.000 -0.057 0.000 0.944 173 F CB 2.281 41.227 39.000 -0.091 0.000 1.245 173 F HN 0.442 nan 8.300 nan 0.000 0.477 174 S N 0.862 116.683 115.700 0.201 0.000 2.588 174 S HA 0.759 5.230 4.470 0.000 0.000 0.275 174 S C -1.541 173.147 174.600 0.146 0.000 1.130 174 S CA -1.022 57.255 58.200 0.128 0.000 0.855 174 S CB 2.234 65.474 63.200 0.066 0.000 1.116 174 S HN 0.614 nan 8.310 nan 0.000 0.472 175 K N 0.984 121.448 120.400 0.106 0.000 2.259 175 K HA 0.829 5.149 4.320 0.000 0.000 0.249 175 K C -1.473 175.185 176.600 0.097 0.000 0.942 175 K CA -0.888 55.469 56.287 0.116 0.000 0.816 175 K CB 2.245 34.795 32.500 0.082 0.000 1.155 175 K HN 0.461 nan 8.250 nan 0.000 0.428 176 V N 2.590 122.583 119.914 0.133 0.000 2.962 176 V HA 0.398 4.519 4.120 0.000 0.000 0.313 176 V C -2.487 173.683 176.094 0.125 0.000 1.099 176 V CA -2.365 59.993 62.300 0.097 0.000 0.971 176 V CB 2.333 34.192 31.823 0.060 0.000 1.028 176 V HN 0.636 nan 8.190 nan 0.000 0.430 177 P HA 0.134 nan 4.420 nan 0.000 0.271 177 P C -1.071 176.313 177.300 0.140 0.000 1.218 177 P CA -0.051 63.105 63.100 0.093 0.000 0.780 177 P CB 0.230 31.951 31.700 0.036 0.000 0.901 178 Y N 2.263 122.567 120.300 0.007 0.000 2.480 178 Y HA 0.049 4.600 4.550 0.000 0.000 0.338 178 Y C 1.191 176.932 175.900 -0.264 0.000 1.220 178 Y CA 0.987 59.062 58.100 -0.041 0.000 1.430 178 Y CB -0.089 38.351 38.460 -0.034 0.000 1.311 178 Y HN 0.526 nan 8.280 nan 0.000 0.575 179 D N 2.765 122.406 120.400 -1.265 0.000 2.746 179 D HA -0.222 4.418 4.640 0.000 0.000 0.236 179 D C -1.606 174.309 176.300 -0.642 0.000 1.129 179 D CA 1.240 54.319 54.000 -1.536 0.000 0.691 179 D CB -1.253 38.999 40.800 -0.914 0.000 1.077 179 D HN 0.597 nan 8.370 nan 0.000 0.432 180 D N 0.129 120.335 120.400 -0.323 0.000 2.358 180 D HA 0.222 4.862 4.640 0.000 0.000 0.253 180 D C 1.412 177.724 176.300 0.021 0.000 1.288 180 D CA -0.519 53.428 54.000 -0.089 0.000 0.950 180 D CB 0.317 41.078 40.800 -0.066 0.000 1.197 180 D HN 0.174 nan 8.370 nan 0.000 0.550 181 L N 1.923 123.174 121.223 0.046 0.000 2.156 181 L HA -0.061 4.279 4.340 0.000 0.000 0.208 181 L C 1.778 178.630 176.870 -0.029 0.000 1.095 181 L CA 0.832 55.686 54.840 0.025 0.000 0.770 181 L CB 0.089 42.169 42.059 0.034 0.000 0.914 181 L HN 0.255 nan 8.230 nan 0.000 0.439 182 E N 0.579 120.764 120.200 -0.025 0.000 2.028 182 E HA -0.147 4.203 4.350 0.000 0.000 0.191 182 E C 2.347 178.916 176.600 -0.052 0.000 0.988 182 E CA 1.381 57.761 56.400 -0.032 0.000 0.799 182 E CB -0.398 29.288 29.700 -0.024 0.000 0.755 182 E HN 0.383 nan 8.360 nan 0.000 0.447 183 A N 0.921 123.711 122.820 -0.051 0.000 1.940 183 A HA -0.163 4.157 4.320 0.000 0.000 0.219 183 A C 2.188 179.708 177.584 -0.106 0.000 1.176 183 A CA 1.102 53.103 52.037 -0.061 0.000 0.631 183 A CB -0.653 18.324 19.000 -0.039 0.000 0.814 183 A HN 0.267 nan 8.150 nan 0.000 0.446 184 L N -0.789 120.350 121.223 -0.140 0.000 2.005 184 L HA -0.180 4.160 4.340 0.000 0.000 0.207 184 L C 2.617 179.338 176.870 -0.249 0.000 1.072 184 L CA 2.325 57.004 54.840 -0.267 0.000 0.744 184 L CB -0.437 41.413 42.059 -0.349 0.000 0.895 184 L HN 0.666 nan 8.230 nan 0.000 0.433 185 E N -0.153 119.946 120.200 -0.168 0.000 2.153 185 E HA -0.319 4.031 4.350 0.000 0.000 0.194 185 E C 1.909 178.369 176.600 -0.233 0.000 0.988 185 E CA 1.470 57.779 56.400 -0.151 0.000 0.811 185 E CB 0.110 29.799 29.700 -0.018 0.000 0.746 185 E HN 0.374 nan 8.360 nan 0.000 0.466 186 E N 0.325 120.427 120.200 -0.164 0.000 2.077 186 E HA -0.192 4.158 4.350 0.000 0.000 0.193 186 E C 1.857 178.347 176.600 -0.183 0.000 0.989 186 E CA 1.343 57.654 56.400 -0.148 0.000 0.800 186 E CB 0.058 29.703 29.700 -0.092 0.000 0.746 186 E HN 0.229 nan 8.360 nan 0.000 0.452 187 E N -0.008 120.081 120.200 -0.184 0.000 2.072 187 E HA -0.102 4.248 4.350 0.000 0.000 0.191 187 E C 2.118 178.583 176.600 -0.225 0.000 0.985 187 E CA 0.738 57.038 56.400 -0.167 0.000 0.801 187 E CB -0.166 29.454 29.700 -0.132 0.000 0.750 187 E HN 0.371 nan 8.360 nan 0.000 0.452 188 L N 0.391 121.412 121.223 -0.336 0.000 2.395 188 L HA -0.035 4.305 4.340 0.000 0.000 0.218 188 L C 2.188 178.647 176.870 -0.686 0.000 1.130 188 L CA 0.513 55.106 54.840 -0.411 0.000 0.826 188 L CB -0.293 41.558 42.059 -0.347 0.000 0.941 188 L HN 0.021 nan 8.230 nan 0.000 0.451 189 K N 0.148 120.076 120.400 -0.786 0.000 2.160 189 K HA -0.176 4.145 4.320 0.000 0.000 0.206 189 K C 0.794 177.250 176.600 -0.241 0.000 1.047 189 K CA 0.805 56.747 56.287 -0.575 0.000 0.930 189 K CB -0.170 32.138 32.500 -0.320 0.000 0.720 189 K HN 0.155 nan 8.250 nan 0.000 0.450 190 D N 0.723 121.008 120.400 -0.191 0.000 2.382 190 D HA -0.025 4.615 4.640 0.000 0.000 0.259 190 D C -1.628 174.635 176.300 -0.063 0.000 1.224 190 D CA -1.812 52.130 54.000 -0.097 0.000 0.894 190 D CB 1.143 41.894 40.800 -0.082 0.000 1.127 190 D HN 0.014 nan 8.370 nan 0.000 0.487 191 P HA -0.088 nan 4.420 nan 0.000 0.228 191 P C 0.337 177.639 177.300 0.003 0.000 1.151 191 P CA 0.529 63.635 63.100 0.009 0.000 0.770 191 P CB 0.471 32.178 31.700 0.013 0.000 0.786 192 N N -0.552 118.141 118.700 -0.011 0.000 2.280 192 N HA 0.037 4.777 4.740 0.000 0.000 0.192 192 N C 0.200 175.695 175.510 -0.025 0.000 1.109 192 N CA 0.059 53.100 53.050 -0.016 0.000 0.855 192 N CB 0.205 38.685 38.487 -0.012 0.000 0.974 192 N HN 0.029 nan 8.380 nan 0.000 0.482 193 V N 2.542 122.447 119.914 -0.014 0.000 2.450 193 V HA -0.065 4.055 4.120 0.000 0.000 0.281 193 V C 1.782 177.912 176.094 0.060 0.000 1.019 193 V CA -0.132 62.169 62.300 0.001 0.000 1.062 193 V CB 0.256 32.073 31.823 -0.011 0.000 0.979 193 V HN 0.435 nan 8.190 nan 0.000 0.477 194 C N 2.886 122.220 119.300 0.056 0.000 2.551 194 C HA 0.726 5.186 4.460 0.000 0.000 0.277 194 C C 0.903 175.991 174.990 0.163 0.000 1.349 194 C CA 0.153 59.276 59.018 0.175 0.000 1.750 194 C CB -0.779 27.018 27.740 0.094 0.000 2.058 194 C HN 1.013 nan 8.230 nan 0.000 0.518 195 A N -0.437 122.444 122.820 0.102 0.000 2.604 195 A HA 0.667 4.987 4.320 0.000 0.000 0.295 195 A C -1.688 176.025 177.584 0.216 0.000 1.067 195 A CA -0.207 51.898 52.037 0.113 0.000 0.683 195 A CB 0.681 19.725 19.000 0.073 0.000 1.281 195 A HN 0.550 nan 8.150 nan 0.000 0.407 196 F N 2.006 121.994 119.950 0.063 0.000 2.477 196 F HA 0.725 5.253 4.527 0.000 0.000 0.335 196 F C -0.684 175.210 175.800 0.158 0.000 1.130 196 F CA -1.422 56.632 58.000 0.090 0.000 0.948 196 F CB 1.277 40.301 39.000 0.040 0.000 1.154 196 F HN 0.620 nan 8.300 nan 0.000 0.439 197 I N 7.864 128.240 120.570 -0.323 0.000 2.404 197 I HA 0.767 4.937 4.170 0.000 0.000 0.293 197 I C -1.930 173.864 176.117 -0.539 0.000 0.992 197 I CA -0.702 60.406 61.300 -0.321 0.000 1.149 197 I CB 1.520 39.518 38.000 -0.002 0.000 1.315 197 I HN 0.514 nan 8.210 nan 0.000 0.446 198 V N 6.756 126.453 119.914 -0.362 0.000 2.932 198 V HA 0.455 4.575 4.120 0.000 0.000 0.307 198 V C -1.031 175.094 176.094 0.053 0.000 1.147 198 V CA -0.386 61.812 62.300 -0.170 0.000 0.951 198 V CB 2.491 34.165 31.823 -0.248 0.000 1.031 198 V HN 0.893 nan 8.190 nan 0.000 0.426 199 E N 6.759 127.032 120.200 0.123 0.000 2.283 199 E HA 0.344 4.694 4.350 0.000 0.000 0.278 199 E C -2.079 174.673 176.600 0.254 0.000 1.027 199 E CA -1.720 54.751 56.400 0.117 0.000 0.843 199 E CB 1.421 31.143 29.700 0.037 0.000 1.062 199 E HN 0.488 nan 8.360 nan 0.000 0.401 200 P HA -0.088 nan 4.420 nan 0.000 0.219 200 P C -0.275 177.215 177.300 0.318 0.000 1.146 200 P CA 1.234 64.496 63.100 0.270 0.000 0.808 200 P CB 0.310 32.148 31.700 0.231 0.000 0.779 201 I N -1.187 119.526 120.570 0.237 0.000 2.548 201 I HA 0.156 4.326 4.170 0.000 0.000 0.287 201 I C -0.257 175.885 176.117 0.041 0.000 1.103 201 I CA -0.856 60.558 61.300 0.190 0.000 1.049 201 I CB 2.334 40.420 38.000 0.142 0.000 1.232 201 I HN -0.298 nan 8.210 nan 0.000 0.429 202 Q N 3.635 123.344 119.800 -0.152 0.000 2.271 202 Q HA 0.164 4.505 4.340 0.000 0.000 0.273 202 Q C 0.986 176.932 176.000 -0.091 0.000 1.051 202 Q CA 0.110 55.760 55.803 -0.254 0.000 0.901 202 Q CB 1.771 30.191 28.738 -0.531 0.000 1.174 202 Q HN 0.937 nan 8.270 nan 0.000 0.385 203 G N 2.664 111.440 108.800 -0.039 0.000 2.508 203 G HA2 -0.169 3.791 3.960 0.000 0.000 0.212 203 G HA3 -0.169 3.791 3.960 0.000 0.000 0.212 203 G C 0.959 175.881 174.900 0.036 0.000 1.206 203 G CA 0.095 45.206 45.100 0.018 0.000 0.822 203 G HN 0.617 nan 8.290 nan 0.000 0.550 204 E N 0.615 120.827 120.200 0.019 0.000 2.209 204 E HA -0.075 4.275 4.350 0.000 0.000 0.196 204 E C 2.761 179.453 176.600 0.154 0.000 0.993 204 E CA 0.668 57.097 56.400 0.049 0.000 0.819 204 E CB -0.105 29.600 29.700 0.008 0.000 0.745 204 E HN 0.386 nan 8.360 nan 0.000 0.477 205 A N 0.377 123.245 122.820 0.079 0.000 2.067 205 A HA 0.063 4.384 4.320 0.000 0.000 0.219 205 A C 1.499 179.112 177.584 0.048 0.000 1.158 205 A CA 1.229 53.292 52.037 0.044 0.000 0.661 205 A CB -0.036 18.907 19.000 -0.093 0.000 0.801 205 A HN 0.323 nan 8.150 nan 0.000 0.452 206 G N -1.650 107.193 108.800 0.072 0.000 2.565 206 G HA2 0.182 4.142 3.960 0.000 0.000 0.156 206 G HA3 0.182 4.142 3.960 0.000 0.000 0.156 206 G C 0.132 175.057 174.900 0.041 0.000 1.074 206 G CA -0.369 44.777 45.100 0.077 0.000 0.804 206 G HN 1.343 nan 8.290 nan 0.000 0.496 207 V N -0.324 119.613 119.914 0.039 0.000 5.953 207 V HA -0.256 3.864 4.120 0.000 0.000 0.213 207 V C 0.898 177.009 176.094 0.028 0.000 0.673 207 V CA 1.413 63.735 62.300 0.036 0.000 0.618 207 V CB -1.331 30.523 31.823 0.052 0.000 0.533 207 V HN 0.725 nan 8.190 nan 0.000 0.447 208 I N 2.702 123.276 120.570 0.007 0.000 2.307 208 I HA 0.358 4.529 4.170 0.000 0.000 0.289 208 I C 0.279 176.485 176.117 0.148 0.000 1.021 208 I CA -0.496 60.830 61.300 0.044 0.000 1.224 208 I CB 1.532 39.528 38.000 -0.006 0.000 1.376 208 I HN 0.187 nan 8.210 nan 0.000 0.470 209 V N 8.668 128.670 119.914 0.146 0.000 2.406 209 V HA 0.283 4.404 4.120 0.000 0.000 0.272 209 V C -1.633 174.559 176.094 0.163 0.000 1.043 209 V CA -1.250 61.151 62.300 0.170 0.000 0.915 209 V CB 0.967 32.856 31.823 0.111 0.000 0.988 209 V HN 0.636 nan 8.190 nan 0.000 0.466 210 P HA 0.251 nan 4.420 nan 0.000 0.276 210 P C -0.146 177.155 177.300 0.002 0.000 1.261 210 P CA -0.348 62.725 63.100 -0.045 0.000 0.800 210 P CB 0.838 32.458 31.700 -0.134 0.000 1.066 211 S N -0.069 115.600 115.700 -0.052 0.000 2.579 211 S HA 0.078 4.549 4.470 0.000 0.000 0.275 211 S C 0.060 174.713 174.600 0.087 0.000 1.345 211 S CA -0.561 57.653 58.200 0.023 0.000 1.031 211 S CB -0.379 62.820 63.200 -0.002 0.000 0.892 211 S HN 0.328 nan 8.310 nan 0.000 0.529 212 D N 1.654 122.143 120.400 0.149 0.000 2.419 212 D HA 0.126 4.766 4.640 0.000 0.000 0.236 212 D C 0.925 177.309 176.300 0.141 0.000 1.165 212 D CA 0.918 55.059 54.000 0.236 0.000 0.882 212 D CB -0.298 40.624 40.800 0.203 0.000 1.201 212 D HN 0.835 nan 8.370 nan 0.000 0.443 213 N N -1.134 117.651 118.700 0.142 0.000 2.946 213 N HA -0.333 4.407 4.740 0.000 0.000 0.207 213 N C 0.787 176.328 175.510 0.052 0.000 0.906 213 N CA 1.059 54.159 53.050 0.083 0.000 1.035 213 N CB -1.299 37.233 38.487 0.074 0.000 0.998 213 N HN 0.472 nan 8.380 nan 0.000 0.595 214 Y N 1.594 121.823 120.300 -0.120 0.000 2.070 214 Y HA -0.013 4.537 4.550 0.000 0.000 0.280 214 Y C 1.887 177.687 175.900 -0.166 0.000 1.148 214 Y CA 2.064 60.064 58.100 -0.166 0.000 1.125 214 Y CB -0.577 37.742 38.460 -0.236 0.000 0.975 214 Y HN 0.214 nan 8.280 nan 0.000 0.492 215 L N -0.020 120.969 121.223 -0.390 0.000 2.131 215 L HA -0.221 4.119 4.340 0.000 0.000 0.210 215 L C 2.603 179.374 176.870 -0.166 0.000 1.092 215 L CA 1.099 55.709 54.840 -0.383 0.000 0.759 215 L CB -0.573 41.323 42.059 -0.272 0.000 0.903 215 L HN 0.288 nan 8.230 nan 0.000 0.435 216 Q N -0.069 119.690 119.800 -0.068 0.000 2.084 216 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 216 Q C 2.272 178.268 176.000 -0.007 0.000 0.978 216 Q CA 1.704 57.520 55.803 0.022 0.000 0.844 216 Q CB -0.444 28.322 28.738 0.047 0.000 0.898 216 Q HN 0.570 nan 8.270 nan 0.000 0.426 217 G N 0.126 108.877 108.800 -0.082 0.000 2.440 217 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 217 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 217 G C 1.619 176.394 174.900 -0.208 0.000 1.154 217 G CA 1.051 46.089 45.100 -0.102 0.000 0.767 217 G HN 0.268 nan 8.290 nan 0.000 0.552 218 V N -0.093 119.576 119.914 -0.408 0.000 2.295 218 V HA -0.217 3.903 4.120 0.000 0.000 0.246 218 V C 2.283 178.046 176.094 -0.552 0.000 1.049 218 V CA 1.921 63.879 62.300 -0.570 0.000 1.024 218 V CB -0.743 30.573 31.823 -0.846 0.000 0.648 218 V HN 0.511 nan 8.190 nan 0.000 0.447 219 Y N 1.361 121.330 120.300 -0.552 0.000 2.165 219 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 219 Y C 2.402 178.233 175.900 -0.116 0.000 1.155 219 Y CA 2.181 60.130 58.100 -0.252 0.000 1.164 219 Y CB -0.282 38.214 38.460 0.060 0.000 0.978 219 Y HN 0.324 nan 8.280 nan 0.000 0.513 220 D N 0.269 120.674 120.400 0.009 0.000 2.117 220 D HA -0.177 4.464 4.640 0.000 0.000 0.198 220 D C 2.279 178.508 176.300 -0.119 0.000 0.982 220 D CA 1.856 55.837 54.000 -0.031 0.000 0.828 220 D CB -0.276 40.545 40.800 0.035 0.000 0.967 220 D HN 0.476 nan 8.370 nan 0.000 0.464 221 I N 0.431 120.932 120.570 -0.115 0.000 2.252 221 I HA -0.237 3.933 4.170 0.000 0.000 0.245 221 I C 2.451 178.565 176.117 -0.005 0.000 1.102 221 I CA 0.546 61.825 61.300 -0.036 0.000 1.385 221 I CB -0.143 37.830 38.000 -0.046 0.000 1.064 221 I HN 0.042 nan 8.210 nan 0.000 0.414 222 C N 0.593 119.821 119.300 -0.120 0.000 2.425 222 C HA -0.157 4.303 4.460 0.000 0.000 0.277 222 C C 2.818 177.751 174.990 -0.096 0.000 1.280 222 C CA 0.843 59.815 59.018 -0.078 0.000 1.744 222 C CB -0.789 26.885 27.740 -0.109 0.000 1.989 222 C HN 0.383 nan 8.230 nan 0.000 0.491 223 K N 1.303 121.565 120.400 -0.230 0.000 2.025 223 K HA -0.066 4.254 4.320 0.000 0.000 0.207 223 K C 2.222 178.734 176.600 -0.146 0.000 1.049 223 K CA 1.229 57.386 56.287 -0.218 0.000 0.933 223 K CB -0.206 32.092 32.500 -0.337 0.000 0.714 223 K HN 0.224 nan 8.250 nan 0.000 0.438 224 K N -0.411 119.871 120.400 -0.197 0.000 2.034 224 K HA -0.182 4.138 4.320 0.000 0.000 0.214 224 K C 1.743 178.093 176.600 -0.416 0.000 1.051 224 K CA 1.840 57.911 56.287 -0.360 0.000 0.931 224 K CB -0.317 31.849 32.500 -0.557 0.000 0.715 224 K HN 0.333 nan 8.250 nan 0.000 0.446 225 Y N 0.103 120.381 120.300 -0.037 0.000 2.468 225 Y HA 0.071 4.621 4.550 0.000 0.000 0.268 225 Y C 0.353 176.271 175.900 0.031 0.000 1.177 225 Y CA -0.409 57.684 58.100 -0.011 0.000 1.265 225 Y CB 0.020 38.465 38.460 -0.026 0.000 1.103 225 Y HN 0.206 nan 8.280 nan 0.000 0.522 226 N N 0.752 119.529 118.700 0.128 0.000 2.708 226 N HA -0.175 4.565 4.740 0.000 0.000 0.255 226 N C -1.766 173.913 175.510 0.281 0.000 1.046 226 N CA 0.371 53.534 53.050 0.190 0.000 0.715 226 N CB -1.249 37.353 38.487 0.193 0.000 0.895 226 N HN 0.062 nan 8.380 nan 0.000 0.545 227 V N 2.102 122.116 119.914 0.167 0.000 2.540 227 V HA 0.408 4.528 4.120 0.000 0.000 0.302 227 V C 0.816 176.905 176.094 -0.008 0.000 1.035 227 V CA -0.957 61.422 62.300 0.131 0.000 0.873 227 V CB 1.868 33.764 31.823 0.121 0.000 0.992 227 V HN 0.233 nan 8.190 nan 0.000 0.428 228 L N 4.985 126.115 121.223 -0.156 0.000 2.513 228 L HA 0.171 4.511 4.340 0.000 0.000 0.272 228 L C -0.227 176.681 176.870 0.063 0.000 1.187 228 L CA 0.146 54.855 54.840 -0.219 0.000 0.895 228 L CB -0.004 41.815 42.059 -0.399 0.000 1.147 228 L HN 0.556 nan 8.230 nan 0.000 0.483 229 F N 5.622 125.521 119.950 -0.084 0.000 2.375 229 F HA 0.350 4.878 4.527 0.000 0.000 0.362 229 F C -0.269 175.508 175.800 -0.037 0.000 1.129 229 F CA -1.083 56.917 58.000 -0.000 0.000 1.154 229 F CB 0.611 39.623 39.000 0.020 0.000 1.205 229 F HN 0.001 nan 8.300 nan 0.000 0.513 230 V N 6.668 126.682 119.914 0.168 0.000 2.347 230 V HA 0.631 4.751 4.120 0.000 0.000 0.280 230 V C 0.245 176.276 176.094 -0.104 0.000 1.021 230 V CA -0.835 61.422 62.300 -0.072 0.000 0.847 230 V CB 0.749 32.547 31.823 -0.042 0.000 0.990 230 V HN 0.926 nan 8.190 nan 0.000 0.444 231 A N 3.261 125.928 122.820 -0.255 0.000 2.260 231 A HA 0.544 4.865 4.320 0.000 0.000 0.308 231 A C -0.162 177.356 177.584 -0.109 0.000 1.254 231 A CA -0.402 51.539 52.037 -0.161 0.000 0.874 231 A CB 0.480 19.337 19.000 -0.239 0.000 1.153 231 A HN 0.803 nan 8.150 nan 0.000 0.527 232 D N 2.470 122.838 120.400 -0.053 0.000 2.393 232 D HA 0.162 4.802 4.640 0.000 0.000 0.232 232 D C 0.244 176.529 176.300 -0.025 0.000 1.192 232 D CA 0.109 54.081 54.000 -0.047 0.000 0.882 232 D CB 0.571 41.352 40.800 -0.031 0.000 1.038 232 D HN 0.517 nan 8.370 nan 0.000 0.499 233 E N 2.882 123.057 120.200 -0.042 0.000 2.558 233 E HA 0.048 4.398 4.350 0.000 0.000 0.205 233 E C 1.639 178.227 176.600 -0.020 0.000 1.006 233 E CA -0.055 56.330 56.400 -0.024 0.000 0.961 233 E CB 0.924 30.597 29.700 -0.045 0.000 1.044 233 E HN 0.338 nan 8.360 nan 0.000 0.465 234 V N 1.305 121.204 119.914 -0.024 0.000 2.380 234 V HA -0.290 3.830 4.120 0.000 0.000 0.251 234 V C 2.202 178.298 176.094 0.002 0.000 1.063 234 V CA 1.797 64.087 62.300 -0.017 0.000 1.055 234 V CB -0.204 31.603 31.823 -0.027 0.000 0.657 234 V HN 0.293 nan 8.190 nan 0.000 0.455 235 Q N -0.546 119.262 119.800 0.012 0.000 2.324 235 Q HA -0.001 4.339 4.340 0.000 0.000 0.207 235 Q C 2.367 178.388 176.000 0.035 0.000 0.928 235 Q CA 1.576 57.398 55.803 0.032 0.000 0.890 235 Q CB -0.337 28.426 28.738 0.043 0.000 1.001 235 Q HN 0.811 nan 8.270 nan 0.000 0.517 236 T N -2.031 112.545 114.554 0.037 0.000 3.081 236 T HA 0.205 4.555 4.350 0.000 0.000 0.255 236 T C 1.053 175.778 174.700 0.042 0.000 1.113 236 T CA 0.355 62.489 62.100 0.056 0.000 1.082 236 T CB -0.010 68.910 68.868 0.086 0.000 0.939 236 T HN 0.134 nan 8.240 nan 0.000 0.506 237 G N 1.086 109.894 108.800 0.013 0.000 2.621 237 G HA2 0.497 4.458 3.960 0.000 0.000 0.271 237 G HA3 0.497 4.458 3.960 0.000 0.000 0.271 237 G C -0.075 174.820 174.900 -0.009 0.000 1.236 237 G CA -0.985 44.108 45.100 -0.012 0.000 0.958 237 G HN 0.666 nan 8.290 nan 0.000 0.512 238 L N -0.561 120.649 121.223 -0.022 0.000 3.597 238 L HA -0.254 4.086 4.340 0.000 0.000 0.440 238 L C 1.647 178.512 176.870 -0.009 0.000 1.277 238 L CA 0.523 55.356 54.840 -0.012 0.000 0.852 238 L CB -1.783 40.272 42.059 -0.006 0.000 1.708 238 L HN 1.802 nan 8.230 nan 0.000 0.885 239 G N -0.584 108.213 108.800 -0.005 0.000 2.241 239 G HA2 -0.400 3.560 3.960 0.000 0.000 0.244 239 G HA3 -0.400 3.560 3.960 0.000 0.000 0.244 239 G C 0.805 175.712 174.900 0.012 0.000 0.998 239 G CA 0.749 45.849 45.100 0.001 0.000 0.621 239 G HN 0.485 nan 8.290 nan 0.000 0.519 240 R N 1.575 122.082 120.500 0.013 0.000 2.105 240 R HA -0.041 4.299 4.340 0.000 0.000 0.239 240 R C 2.588 178.915 176.300 0.045 0.000 1.135 240 R CA 3.048 59.156 56.100 0.013 0.000 0.967 240 R CB -0.945 29.363 30.300 0.013 0.000 0.861 240 R HN 0.795 nan 8.270 nan 0.000 0.442 241 T N -4.260 110.353 114.554 0.099 0.000 3.105 241 T HA 0.341 4.692 4.350 0.000 0.000 0.253 241 T C 1.091 175.941 174.700 0.250 0.000 1.047 241 T CA 0.229 62.426 62.100 0.163 0.000 0.944 241 T CB 0.517 69.516 68.868 0.217 0.000 1.016 241 T HN 0.416 nan 8.240 nan 0.000 0.544 242 G N 0.924 109.812 108.800 0.147 0.000 2.184 242 G HA2 -0.122 3.838 3.960 0.000 0.000 0.206 242 G HA3 -0.122 3.838 3.960 0.000 0.000 0.206 242 G C -0.154 174.753 174.900 0.012 0.000 0.995 242 G CA -0.226 44.938 45.100 0.107 0.000 0.651 242 G HN 0.607 nan 8.290 nan 0.000 0.511 243 K N -0.714 119.669 120.400 -0.028 0.000 2.480 243 K HA 0.604 4.925 4.320 0.000 0.000 0.258 243 K C 1.143 177.715 176.600 -0.047 0.000 0.990 243 K CA -0.895 55.335 56.287 -0.095 0.000 0.857 243 K CB 1.400 33.736 32.500 -0.273 0.000 1.384 243 K HN 0.002 nan 8.250 nan 0.000 0.446 244 L N 0.383 121.596 121.223 -0.017 0.000 2.079 244 L HA -0.056 4.284 4.340 0.000 0.000 0.210 244 L C 0.356 177.125 176.870 -0.168 0.000 1.081 244 L CA 1.483 56.294 54.840 -0.049 0.000 0.752 244 L CB 0.019 42.093 42.059 0.026 0.000 0.896 244 L HN 0.270 nan 8.230 nan 0.000 0.433 245 L N -2.503 118.486 121.223 -0.389 0.000 2.409 245 L HA 0.158 4.498 4.340 0.000 0.000 0.272 245 L C 0.759 177.499 176.870 -0.216 0.000 0.980 245 L CA -0.630 53.990 54.840 -0.367 0.000 0.826 245 L CB 2.149 43.864 42.059 -0.572 0.000 1.268 245 L HN -0.079 nan 8.230 nan 0.000 0.407 246 C N 2.157 121.459 119.300 0.005 0.000 2.403 246 C HA -0.129 4.331 4.460 0.000 0.000 0.279 246 C C 2.461 177.651 174.990 0.333 0.000 1.269 246 C CA 1.183 60.347 59.018 0.244 0.000 1.774 246 C CB -0.168 27.729 27.740 0.262 0.000 1.993 246 C HN 0.747 nan 8.230 nan 0.000 0.496 247 V N 0.088 120.116 119.914 0.191 0.000 2.469 247 V HA -0.257 3.863 4.120 0.000 0.000 0.251 247 V C 2.191 178.461 176.094 0.294 0.000 1.064 247 V CA 2.519 64.975 62.300 0.260 0.000 1.066 247 V CB -0.839 31.046 31.823 0.103 0.000 0.667 247 V HN 0.708 nan 8.190 nan 0.000 0.461 248 H N -1.633 117.473 119.070 0.060 0.000 2.422 248 H HA -0.181 4.375 4.556 0.000 0.000 0.298 248 H C 2.267 177.538 175.328 -0.094 0.000 1.098 248 H CA 1.301 57.321 56.048 -0.047 0.000 1.315 248 H CB -0.028 29.656 29.762 -0.131 0.000 1.382 248 H HN 0.550 nan 8.280 nan 0.000 0.523 249 H N -0.323 118.768 119.070 0.035 0.000 2.426 249 H HA -0.167 4.389 4.556 0.000 0.000 0.298 249 H C 0.834 175.934 175.328 -0.380 0.000 1.107 249 H CA 1.406 57.298 56.048 -0.261 0.000 1.298 249 H CB -0.081 29.352 29.762 -0.548 0.000 1.377 249 H HN 0.549 nan 8.280 nan 0.000 0.519 250 Y N -0.289 120.126 120.300 0.192 0.000 2.555 250 Y HA 0.144 4.694 4.550 0.000 0.000 0.259 250 Y C 0.833 176.771 175.900 0.064 0.000 1.179 250 Y CA -0.536 57.638 58.100 0.124 0.000 1.230 250 Y CB 0.231 38.772 38.460 0.136 0.000 1.146 250 Y HN 0.040 nan 8.280 nan 0.000 0.526 251 N N 1.555 120.336 118.700 0.136 0.000 2.699 251 N HA -0.188 4.552 4.740 0.000 0.000 0.256 251 N C -1.192 174.328 175.510 0.017 0.000 0.993 251 N CA 0.515 53.593 53.050 0.046 0.000 0.759 251 N CB -0.717 37.767 38.487 -0.005 0.000 0.906 251 N HN 0.116 nan 8.380 nan 0.000 0.541 252 V N 1.246 121.209 119.914 0.081 0.000 2.656 252 V HA 0.309 4.429 4.120 0.000 0.000 0.307 252 V C 0.075 176.204 176.094 0.058 0.000 1.051 252 V CA -0.776 61.528 62.300 0.007 0.000 0.893 252 V CB 2.119 34.025 31.823 0.139 0.000 0.999 252 V HN 0.140 nan 8.190 nan 0.000 0.426 253 K N 6.507 126.906 120.400 -0.002 0.000 2.347 253 K HA 0.503 4.823 4.320 0.000 0.000 0.262 253 K C -2.622 174.074 176.600 0.160 0.000 1.052 253 K CA -1.746 54.588 56.287 0.078 0.000 0.946 253 K CB 1.504 34.018 32.500 0.024 0.000 1.220 253 K HN 0.379 nan 8.250 nan 0.000 0.450 254 P HA 0.021 nan 4.420 nan 0.000 0.269 254 P C -0.102 177.177 177.300 -0.036 0.000 1.215 254 P CA -0.222 62.597 63.100 -0.468 0.000 0.780 254 P CB 0.695 31.893 31.700 -0.837 0.000 0.898 255 D N -0.189 120.176 120.400 -0.057 0.000 2.178 255 D HA -0.022 4.619 4.640 0.000 0.000 0.202 255 D C 0.338 176.572 176.300 -0.111 0.000 0.974 255 D CA 1.468 55.460 54.000 -0.014 0.000 0.841 255 D CB 0.249 40.990 40.800 -0.099 0.000 0.953 255 D HN 0.088 nan 8.370 nan 0.000 0.478 256 V N 1.537 121.309 119.914 -0.237 0.000 2.808 256 V HA 0.287 4.407 4.120 0.000 0.000 0.308 256 V C -0.574 175.295 176.094 -0.375 0.000 1.099 256 V CA -0.805 61.298 62.300 -0.328 0.000 0.920 256 V CB 3.189 34.877 31.823 -0.225 0.000 1.014 256 V HN -0.106 nan 8.190 nan 0.000 0.425 257 I N 4.762 125.053 120.570 -0.465 0.000 2.509 257 I HA 0.523 4.693 4.170 0.000 0.000 0.293 257 I C -0.546 175.425 176.117 -0.243 0.000 1.020 257 I CA -0.513 60.581 61.300 -0.344 0.000 1.088 257 I CB 1.977 39.753 38.000 -0.374 0.000 1.267 257 I HN 0.414 nan 8.210 nan 0.000 0.430 258 L N 6.463 127.584 121.223 -0.169 0.000 2.296 258 L HA 0.608 4.948 4.340 0.000 0.000 0.286 258 L C -0.478 176.336 176.870 -0.094 0.000 1.023 258 L CA -0.497 54.268 54.840 -0.125 0.000 0.812 258 L CB 1.598 43.591 42.059 -0.110 0.000 1.223 258 L HN 0.332 nan 8.230 nan 0.000 0.421 259 L N 2.025 123.204 121.223 -0.075 0.000 2.323 259 L HA 0.950 5.290 4.340 0.000 0.000 0.265 259 L C 0.390 177.243 176.870 -0.028 0.000 1.012 259 L CA -0.411 54.401 54.840 -0.046 0.000 0.820 259 L CB 2.207 44.244 42.059 -0.037 0.000 1.334 259 L HN 0.786 nan 8.230 nan 0.000 0.427 260 G N -0.873 107.919 108.800 -0.013 0.000 2.529 260 G HA2 0.291 4.251 3.960 0.000 0.000 0.238 260 G HA3 0.291 4.251 3.960 0.000 0.000 0.238 260 G C -0.634 174.273 174.900 0.011 0.000 1.207 260 G CA -0.203 44.898 45.100 0.002 0.000 0.928 260 G HN 0.400 nan 8.290 nan 0.000 0.495 261 K N -0.905 119.505 120.400 0.018 0.000 7.614 261 K HA -0.367 3.954 4.320 0.000 0.000 0.367 261 K C 2.251 178.866 176.600 0.025 0.000 0.578 261 K CA 2.773 59.075 56.287 0.024 0.000 1.269 261 K CB -1.952 30.564 32.500 0.027 0.000 0.795 261 K HN 1.470 nan 8.250 nan 0.000 0.991 262 A N 1.164 123.992 122.820 0.014 0.000 2.125 262 A HA -0.067 4.253 4.320 0.000 0.000 0.219 262 A C 2.136 179.729 177.584 0.015 0.000 1.156 262 A CA 1.600 53.641 52.037 0.007 0.000 0.671 262 A CB -0.291 18.705 19.000 -0.007 0.000 0.794 262 A HN 0.336 nan 8.150 nan 0.000 0.459 263 L N 0.408 121.644 121.223 0.021 0.000 2.211 263 L HA -0.211 4.129 4.340 0.000 0.000 0.216 263 L C 2.590 179.477 176.870 0.027 0.000 1.092 263 L CA 2.434 57.289 54.840 0.025 0.000 0.767 263 L CB -0.578 41.499 42.059 0.029 0.000 0.894 263 L HN 0.629 nan 8.230 nan 0.000 0.437 264 S N -2.771 112.961 115.700 0.052 0.000 2.578 264 S HA 0.317 4.787 4.470 0.000 0.000 0.228 264 S C 1.443 176.119 174.600 0.126 0.000 1.022 264 S CA 0.278 58.532 58.200 0.089 0.000 0.967 264 S CB 0.319 63.608 63.200 0.149 0.000 0.914 264 S HN 0.491 nan 8.310 nan 0.000 0.515 265 G N 1.235 110.088 108.800 0.088 0.000 2.203 265 G HA2 0.028 3.988 3.960 0.000 0.000 0.263 265 G HA3 0.028 3.988 3.960 0.000 0.000 0.263 265 G C 1.210 176.229 174.900 0.198 0.000 1.012 265 G CA 0.489 45.663 45.100 0.122 0.000 0.749 265 G HN 1.901 nan 8.290 nan 0.000 0.512 266 G N -1.671 107.198 108.800 0.115 0.000 2.162 266 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 266 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 266 G C 0.719 175.616 174.900 -0.005 0.000 0.976 266 G CA 1.196 46.313 45.100 0.028 0.000 0.655 266 G HN 0.944 nan 8.290 nan 0.000 0.533 267 H N -2.111 117.003 119.070 0.073 0.000 2.548 267 H HA 0.321 4.877 4.556 0.000 0.000 0.265 267 H C 0.216 175.651 175.328 0.177 0.000 0.969 267 H CA 1.202 57.315 56.048 0.107 0.000 1.155 267 H CB 0.603 30.430 29.762 0.108 0.000 1.394 267 H HN 0.512 nan 8.280 nan 0.000 0.570 268 Y N 0.049 120.401 120.300 0.087 0.000 2.522 268 Y HA 0.159 4.709 4.550 0.000 0.000 0.326 268 Y C -2.681 173.234 175.900 0.024 0.000 1.198 268 Y CA -2.152 55.977 58.100 0.048 0.000 1.112 268 Y CB 1.572 40.071 38.460 0.064 0.000 1.342 268 Y HN -0.152 nan 8.280 nan 0.000 0.460 269 P HA 0.384 nan 4.420 nan 0.000 0.275 269 P C -0.925 176.499 177.300 0.206 0.000 1.276 269 P CA 0.785 63.925 63.100 0.066 0.000 0.782 269 P CB 0.139 31.810 31.700 -0.050 0.000 0.851 270 I N 2.338 123.000 120.570 0.153 0.000 2.533 270 I HA 0.434 4.604 4.170 0.000 0.000 0.290 270 I C 0.208 176.365 176.117 0.066 0.000 1.056 270 I CA -0.449 60.929 61.300 0.130 0.000 1.057 270 I CB 2.350 40.413 38.000 0.106 0.000 1.240 270 I HN 0.294 nan 8.210 nan 0.000 0.423 271 S N 4.034 119.763 115.700 0.048 0.000 2.685 271 S HA 0.994 5.465 4.470 0.000 0.000 0.282 271 S C -1.008 173.596 174.600 0.007 0.000 1.159 271 S CA -0.781 57.429 58.200 0.017 0.000 0.833 271 S CB 2.609 65.810 63.200 0.003 0.000 1.151 271 S HN 0.957 nan 8.310 nan 0.000 0.485 272 A N 0.227 123.037 122.820 -0.016 0.000 2.589 272 A HA 0.717 5.037 4.320 0.000 0.000 0.296 272 A C -1.619 175.929 177.584 -0.061 0.000 1.062 272 A CA -0.698 51.323 52.037 -0.026 0.000 0.686 272 A CB 1.401 20.391 19.000 -0.015 0.000 1.282 272 A HN 1.261 nan 8.150 nan 0.000 0.404 273 V N 1.974 121.846 119.914 -0.069 0.000 2.487 273 V HA 0.598 4.718 4.120 0.000 0.000 0.298 273 V C -0.816 175.197 176.094 -0.134 0.000 1.028 273 V CA -0.345 61.888 62.300 -0.112 0.000 0.860 273 V CB 1.185 32.952 31.823 -0.093 0.000 0.991 273 V HN 0.725 nan 8.190 nan 0.000 0.427 274 L N 4.071 125.152 121.223 -0.238 0.000 2.346 274 L HA 1.001 5.341 4.340 0.000 0.000 0.274 274 L C 0.091 176.679 176.870 -0.470 0.000 1.007 274 L CA -0.084 54.567 54.840 -0.315 0.000 0.818 274 L CB 1.988 43.811 42.059 -0.394 0.000 1.284 274 L HN 0.869 nan 8.230 nan 0.000 0.424 275 A N 1.633 124.301 122.820 -0.254 0.000 2.608 275 A HA 0.655 4.976 4.320 0.000 0.000 0.292 275 A C -1.308 176.336 177.584 0.100 0.000 1.066 275 A CA -0.841 51.121 52.037 -0.125 0.000 0.676 275 A CB 1.048 19.977 19.000 -0.118 0.000 1.277 275 A HN 0.539 nan 8.150 nan 0.000 0.413 276 N N 0.529 119.337 118.700 0.181 0.000 2.354 276 N HA 0.140 4.880 4.740 0.000 0.000 0.246 276 N C 0.154 175.717 175.510 0.089 0.000 1.285 276 N CA -0.288 52.846 53.050 0.141 0.000 0.925 276 N CB 0.527 39.087 38.487 0.123 0.000 1.174 276 N HN 0.631 nan 8.380 nan 0.000 0.478 277 D N 0.144 120.593 120.400 0.083 0.000 2.182 277 D HA -0.164 4.476 4.640 0.000 0.000 0.201 277 D C 1.191 177.549 176.300 0.096 0.000 0.986 277 D CA 1.028 55.075 54.000 0.078 0.000 0.847 277 D CB -0.153 40.688 40.800 0.068 0.000 0.942 277 D HN 0.629 nan 8.370 nan 0.000 0.467 278 D N 0.194 120.657 120.400 0.107 0.000 2.263 278 D HA -0.146 4.494 4.640 0.000 0.000 0.208 278 D C 2.068 178.501 176.300 0.221 0.000 0.971 278 D CA 0.610 54.701 54.000 0.152 0.000 0.867 278 D CB -0.234 40.660 40.800 0.156 0.000 0.929 278 D HN 0.313 nan 8.370 nan 0.000 0.492 279 I N -0.640 120.012 120.570 0.137 0.000 2.681 279 I HA -0.044 4.127 4.170 0.000 0.000 0.247 279 I C 2.491 178.680 176.117 0.120 0.000 1.091 279 I CA 0.123 61.487 61.300 0.107 0.000 1.442 279 I CB -0.199 37.734 38.000 -0.112 0.000 1.219 279 I HN -0.143 nan 8.210 nan 0.000 0.451 280 M N 1.069 120.711 119.600 0.070 0.000 2.213 280 M HA -0.116 4.364 4.480 0.000 0.000 0.263 280 M C 1.933 178.281 176.300 0.080 0.000 1.062 280 M CA 1.824 57.161 55.300 0.061 0.000 1.105 280 M CB -0.387 32.238 32.600 0.042 0.000 1.385 280 M HN 0.122 nan 8.290 nan 0.000 0.417 281 L N -1.318 119.960 121.223 0.091 0.000 2.549 281 L HA -0.111 4.229 4.340 0.000 0.000 0.229 281 L C 1.935 178.859 176.870 0.091 0.000 1.158 281 L CA -0.060 54.831 54.840 0.084 0.000 0.842 281 L CB -0.573 41.533 42.059 0.079 0.000 0.952 281 L HN 0.100 nan 8.230 nan 0.000 0.452 282 V N 0.255 120.239 119.914 0.117 0.000 2.759 282 V HA -0.135 3.985 4.120 0.000 0.000 0.256 282 V C 1.286 177.438 176.094 0.097 0.000 1.080 282 V CA 0.846 63.218 62.300 0.119 0.000 1.101 282 V CB -0.179 31.752 31.823 0.180 0.000 0.698 282 V HN 0.214 nan 8.190 nan 0.000 0.477 283 I N 0.968 121.589 120.570 0.086 0.000 2.474 283 I HA 0.215 4.386 4.170 0.000 0.000 0.287 283 I C 0.236 176.389 176.117 0.061 0.000 1.048 283 I CA 0.348 61.691 61.300 0.072 0.000 1.383 283 I CB 0.513 38.551 38.000 0.064 0.000 1.412 283 I HN 0.114 nan 8.210 nan 0.000 0.531 284 K N 5.886 126.319 120.400 0.055 0.000 2.395 284 K HA 0.578 4.898 4.320 0.000 0.000 0.247 284 K C -2.498 174.124 176.600 0.037 0.000 0.973 284 K CA -1.754 54.559 56.287 0.044 0.000 0.828 284 K CB 1.367 33.892 32.500 0.042 0.000 1.272 284 K HN 0.232 nan 8.250 nan 0.000 0.439 285 P HA 0.087 nan 4.420 nan 0.000 0.270 285 P C 0.632 177.941 177.300 0.015 0.000 1.227 285 P CA 0.462 63.568 63.100 0.011 0.000 0.788 285 P CB 0.419 32.119 31.700 0.001 0.000 0.926 286 G N -1.297 107.507 108.800 0.006 0.000 2.604 286 G HA2 -0.225 3.735 3.960 0.000 0.000 0.205 286 G HA3 -0.225 3.735 3.960 0.000 0.000 0.205 286 G C 0.711 175.632 174.900 0.034 0.000 1.186 286 G CA 0.412 45.519 45.100 0.012 0.000 0.753 286 G HN 0.575 nan 8.290 nan 0.000 0.526 287 E N -0.143 120.094 120.200 0.061 0.000 3.599 287 E HA -0.350 4.001 4.350 0.000 0.000 0.411 287 E C 1.158 177.866 176.600 0.181 0.000 1.613 287 E CA 2.432 58.906 56.400 0.124 0.000 1.723 287 E CB -0.795 28.993 29.700 0.148 0.000 1.589 287 E HN 1.037 nan 8.360 nan 0.000 0.417 288 H N -1.042 118.029 119.070 0.002 0.000 4.914 288 H HA 0.671 5.228 4.556 0.000 0.000 0.268 288 H C 0.597 175.920 175.328 -0.009 0.000 1.306 288 H CA 0.453 56.501 56.048 0.001 0.000 0.504 288 H CB 0.323 30.093 29.762 0.012 0.000 1.445 288 H HN 0.558 nan 8.280 nan 0.000 0.482 289 G N -1.220 107.180 108.800 -0.668 0.000 3.003 289 G HA2 0.409 4.369 3.960 0.000 0.000 0.243 289 G HA3 0.409 4.369 3.960 0.000 0.000 0.243 289 G C -0.946 173.585 174.900 -0.614 0.000 1.176 289 G CA -0.246 44.552 45.100 -0.504 0.000 0.812 289 G HN 1.098 nan 8.290 nan 0.000 0.584 290 S N -1.626 113.933 115.700 -0.235 0.000 3.853 290 S HA -0.137 4.333 4.470 0.000 0.000 0.715 290 S C 0.978 175.556 174.600 -0.036 0.000 0.522 290 S CA 1.377 59.528 58.200 -0.081 0.000 1.297 290 S CB -1.505 61.663 63.200 -0.052 0.000 0.681 290 S HN 1.709 nan 8.310 nan 0.000 0.915 291 T N 1.791 116.337 114.554 -0.014 0.000 2.869 291 T HA -0.131 4.219 4.350 0.000 0.000 0.270 291 T C 1.209 175.843 174.700 -0.111 0.000 1.082 291 T CA 2.186 64.234 62.100 -0.085 0.000 1.123 291 T CB -0.255 68.537 68.868 -0.126 0.000 0.856 291 T HN 0.736 nan 8.240 nan 0.000 0.499 292 Y N 0.826 121.127 120.300 0.002 0.000 2.517 292 Y HA 0.383 4.934 4.550 0.000 0.000 0.281 292 Y C 1.842 177.772 175.900 0.049 0.000 1.125 292 Y CA -0.269 57.862 58.100 0.052 0.000 1.283 292 Y CB -0.303 38.218 38.460 0.101 0.000 1.042 292 Y HN 0.262 nan 8.280 nan 0.000 0.547 293 G N -0.053 108.827 108.800 0.133 0.000 2.272 293 G HA2 0.318 4.279 3.960 0.000 0.000 0.247 293 G HA3 0.318 4.279 3.960 0.000 0.000 0.247 293 G C 1.075 175.992 174.900 0.029 0.000 1.272 293 G CA 0.355 45.501 45.100 0.076 0.000 0.921 293 G HN 0.623 nan 8.290 nan 0.000 0.495 294 G N 1.616 110.434 108.800 0.030 0.000 2.153 294 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 294 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 294 G C 0.440 175.332 174.900 -0.013 0.000 0.994 294 G CA 0.421 45.523 45.100 0.002 0.000 0.698 294 G HN 1.486 nan 8.290 nan 0.000 0.521 295 N N 0.152 118.849 118.700 -0.005 0.000 2.479 295 N HA 0.462 5.202 4.740 0.000 0.000 0.257 295 N C -0.552 174.921 175.510 -0.062 0.000 1.232 295 N CA -0.981 52.052 53.050 -0.027 0.000 0.920 295 N CB 0.988 39.488 38.487 0.021 0.000 1.105 295 N HN 0.091 nan 8.380 nan 0.000 0.444 296 P HA -0.187 nan 4.420 nan 0.000 0.219 296 P C 1.221 178.461 177.300 -0.099 0.000 1.146 296 P CA 0.674 63.744 63.100 -0.050 0.000 0.808 296 P CB 0.156 31.845 31.700 -0.019 0.000 0.779 297 L N 0.289 121.427 121.223 -0.141 0.000 2.044 297 L HA 0.078 4.418 4.340 0.000 0.000 0.205 297 L C 2.551 179.190 176.870 -0.385 0.000 1.075 297 L CA 1.911 56.627 54.840 -0.206 0.000 0.747 297 L CB -1.690 40.286 42.059 -0.139 0.000 0.903 297 L HN -0.103 nan 8.230 nan 0.000 0.435 298 A N -0.197 122.242 122.820 -0.636 0.000 1.917 298 A HA -0.196 4.125 4.320 0.000 0.000 0.219 298 A C 2.456 179.896 177.584 -0.241 0.000 1.182 298 A CA 2.152 53.846 52.037 -0.571 0.000 0.633 298 A CB -1.272 17.451 19.000 -0.462 0.000 0.819 298 A HN 0.593 nan 8.150 nan 0.000 0.448 299 A N -0.831 121.889 122.820 -0.167 0.000 1.908 299 A HA -0.088 4.232 4.320 0.000 0.000 0.218 299 A C 2.464 179.980 177.584 -0.112 0.000 1.181 299 A CA 2.193 54.170 52.037 -0.099 0.000 0.627 299 A CB -0.809 18.154 19.000 -0.062 0.000 0.818 299 A HN 0.466 nan 8.150 nan 0.000 0.445 300 S N -0.361 115.265 115.700 -0.123 0.000 2.371 300 S HA -0.033 4.437 4.470 0.000 0.000 0.224 300 S C 1.814 176.331 174.600 -0.139 0.000 1.029 300 S CA 1.190 59.317 58.200 -0.121 0.000 0.978 300 S CB -0.450 62.692 63.200 -0.097 0.000 0.833 300 S HN 0.538 nan 8.310 nan 0.000 0.466 301 I N 0.971 121.457 120.570 -0.141 0.000 2.163 301 I HA -0.281 3.890 4.170 0.000 0.000 0.243 301 I C 2.726 178.769 176.117 -0.125 0.000 1.085 301 I CA 0.994 62.217 61.300 -0.128 0.000 1.347 301 I CB -0.520 37.423 38.000 -0.095 0.000 1.044 301 I HN 0.437 nan 8.210 nan 0.000 0.408 302 C N 0.589 119.819 119.300 -0.116 0.000 2.432 302 C HA -0.118 4.342 4.460 0.000 0.000 0.277 302 C C 2.911 177.809 174.990 -0.155 0.000 1.249 302 C CA 0.938 59.901 59.018 -0.090 0.000 1.725 302 C CB -0.741 26.966 27.740 -0.054 0.000 2.028 302 C HN 0.365 nan 8.230 nan 0.000 0.477 303 V N 0.861 120.620 119.914 -0.257 0.000 2.332 303 V HA -0.168 3.952 4.120 0.000 0.000 0.248 303 V C 2.600 178.428 176.094 -0.444 0.000 1.055 303 V CA 2.509 64.476 62.300 -0.555 0.000 1.038 303 V CB -0.872 30.611 31.823 -0.566 0.000 0.651 303 V HN 0.606 nan 8.190 nan 0.000 0.450 304 E N 0.653 120.692 120.200 -0.268 0.000 2.072 304 E HA -0.105 4.245 4.350 0.000 0.000 0.190 304 E C 2.171 178.666 176.600 -0.175 0.000 0.982 304 E CA 1.500 57.780 56.400 -0.201 0.000 0.803 304 E CB -0.559 29.045 29.700 -0.161 0.000 0.755 304 E HN 0.474 nan 8.360 nan 0.000 0.453 305 A N 0.521 123.247 122.820 -0.156 0.000 1.908 305 A HA -0.170 4.150 4.320 0.000 0.000 0.218 305 A C 2.305 179.833 177.584 -0.094 0.000 1.181 305 A CA 1.681 53.642 52.037 -0.126 0.000 0.627 305 A CB -0.763 18.195 19.000 -0.070 0.000 0.818 305 A HN 0.341 nan 8.150 nan 0.000 0.445 306 L N -0.736 120.453 121.223 -0.057 0.000 2.109 306 L HA -0.130 4.210 4.340 0.000 0.000 0.207 306 L C 2.298 179.195 176.870 0.045 0.000 1.086 306 L CA 0.847 55.708 54.840 0.035 0.000 0.760 306 L CB -0.683 41.490 42.059 0.190 0.000 0.910 306 L HN 0.295 nan 8.230 nan 0.000 0.437 307 N N 0.232 118.921 118.700 -0.018 0.000 2.061 307 N HA -0.180 4.560 4.740 0.000 0.000 0.193 307 N C 1.908 177.396 175.510 -0.037 0.000 1.030 307 N CA 1.389 54.436 53.050 -0.005 0.000 0.856 307 N CB -0.564 37.880 38.487 -0.072 0.000 1.023 307 N HN 0.079 nan 8.380 nan 0.000 0.424 308 V N 1.769 121.616 119.914 -0.111 0.000 2.255 308 V HA -0.196 3.924 4.120 0.000 0.000 0.247 308 V C 2.515 178.542 176.094 -0.112 0.000 1.051 308 V CA 1.201 63.394 62.300 -0.178 0.000 1.018 308 V CB -0.568 30.994 31.823 -0.434 0.000 0.641 308 V HN 0.302 nan 8.190 nan 0.000 0.445 309 L N -0.752 120.418 121.223 -0.088 0.000 1.997 309 L HA -0.272 4.068 4.340 0.000 0.000 0.216 309 L C 2.334 179.195 176.870 -0.014 0.000 1.074 309 L CA 2.181 56.995 54.840 -0.043 0.000 0.763 309 L CB -0.307 41.739 42.059 -0.020 0.000 0.890 309 L HN 0.307 nan 8.230 nan 0.000 0.434 310 I N -0.546 120.028 120.570 0.007 0.000 2.163 310 I HA -0.288 3.883 4.170 0.000 0.000 0.240 310 I C 2.172 178.296 176.117 0.012 0.000 1.081 310 I CA 1.087 62.397 61.300 0.018 0.000 1.353 310 I CB -0.473 37.553 38.000 0.042 0.000 1.054 310 I HN 0.338 nan 8.210 nan 0.000 0.407 311 N N 1.061 119.768 118.700 0.012 0.000 2.104 311 N HA -0.183 4.557 4.740 0.000 0.000 0.190 311 N C 1.462 176.980 175.510 0.014 0.000 1.024 311 N CA 1.297 54.355 53.050 0.013 0.000 0.853 311 N CB -0.320 38.175 38.487 0.012 0.000 1.008 311 N HN 0.457 nan 8.380 nan 0.000 0.424 312 E N 0.785 120.992 120.200 0.011 0.000 2.502 312 E HA 0.051 4.401 4.350 0.000 0.000 0.194 312 E C -0.337 176.271 176.600 0.014 0.000 1.062 312 E CA -0.050 56.363 56.400 0.022 0.000 0.867 312 E CB 0.021 29.744 29.700 0.038 0.000 0.888 312 E HN 0.265 nan 8.360 nan 0.000 0.510 313 K N 0.654 121.058 120.400 0.007 0.000 3.156 313 K HA -0.212 4.108 4.320 0.000 0.000 0.266 313 K C 0.721 177.322 176.600 0.002 0.000 0.966 313 K CA 0.021 56.311 56.287 0.004 0.000 0.719 313 K CB -1.519 30.985 32.500 0.006 0.000 1.333 313 K HN 0.289 nan 8.250 nan 0.000 0.468 314 L N -1.313 119.909 121.223 -0.003 0.000 2.201 314 L HA -0.211 4.129 4.340 0.000 0.000 0.212 314 L C 2.516 179.381 176.870 -0.008 0.000 1.105 314 L CA 1.117 55.952 54.840 -0.008 0.000 0.775 314 L CB -0.385 41.664 42.059 -0.016 0.000 0.913 314 L HN 0.513 nan 8.230 nan 0.000 0.440 315 C N 0.397 119.695 119.300 -0.004 0.000 2.432 315 C HA -0.155 4.305 4.460 0.000 0.000 0.277 315 C C 2.673 177.666 174.990 0.005 0.000 1.249 315 C CA 0.834 59.852 59.018 -0.000 0.000 1.725 315 C CB -0.638 27.101 27.740 -0.002 0.000 2.028 315 C HN 0.522 nan 8.230 nan 0.000 0.477 316 E N 1.034 121.235 120.200 0.002 0.000 2.085 316 E HA -0.183 4.167 4.350 0.000 0.000 0.194 316 E C 1.862 178.467 176.600 0.008 0.000 0.994 316 E CA 1.383 57.786 56.400 0.005 0.000 0.801 316 E CB -0.400 29.302 29.700 0.003 0.000 0.743 316 E HN 0.598 nan 8.360 nan 0.000 0.453 317 N N 0.211 118.912 118.700 0.003 0.000 2.043 317 N HA -0.177 4.563 4.740 0.000 0.000 0.193 317 N C 1.614 177.121 175.510 -0.005 0.000 1.037 317 N CA 1.801 54.850 53.050 -0.002 0.000 0.851 317 N CB -0.353 38.128 38.487 -0.010 0.000 1.027 317 N HN 0.187 nan 8.380 nan 0.000 0.422 318 A N 0.686 123.501 122.820 -0.009 0.000 1.908 318 A HA -0.229 4.091 4.320 0.000 0.000 0.218 318 A C 2.104 179.703 177.584 0.026 0.000 1.181 318 A CA 1.978 54.011 52.037 -0.007 0.000 0.627 318 A CB -0.935 18.061 19.000 -0.006 0.000 0.818 318 A HN 0.690 nan 8.150 nan 0.000 0.445 319 E N -0.076 120.148 120.200 0.039 0.000 2.077 319 E HA -0.260 4.090 4.350 0.000 0.000 0.193 319 E C 2.069 178.698 176.600 0.047 0.000 0.989 319 E CA 1.570 58.006 56.400 0.060 0.000 0.800 319 E CB -0.244 29.492 29.700 0.059 0.000 0.746 319 E HN 0.635 nan 8.360 nan 0.000 0.452 320 K N 0.351 120.771 120.400 0.032 0.000 2.001 320 K HA -0.080 4.240 4.320 0.000 0.000 0.208 320 K C 2.377 179.000 176.600 0.039 0.000 1.048 320 K CA 1.344 57.650 56.287 0.031 0.000 0.932 320 K CB -0.044 32.469 32.500 0.022 0.000 0.715 320 K HN 0.201 nan 8.250 nan 0.000 0.437 321 L N -0.368 120.874 121.223 0.032 0.000 2.240 321 L HA 0.033 4.373 4.340 0.000 0.000 0.211 321 L C 2.504 179.428 176.870 0.089 0.000 1.106 321 L CA 0.853 55.718 54.840 0.043 0.000 0.793 321 L CB -0.504 41.555 42.059 -0.001 0.000 0.927 321 L HN 0.389 nan 8.230 nan 0.000 0.446 322 G N 0.334 109.182 108.800 0.081 0.000 2.404 322 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 322 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 322 G C 1.594 176.592 174.900 0.165 0.000 1.174 322 G CA 0.741 45.924 45.100 0.138 0.000 0.780 322 G HN 0.434 nan 8.290 nan 0.000 0.537 323 G N 1.709 110.568 108.800 0.098 0.000 2.480 323 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 323 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 323 G C 0.132 175.072 174.900 0.067 0.000 1.200 323 G CA 1.320 46.460 45.100 0.066 0.000 0.782 323 G HN 0.408 nan 8.290 nan 0.000 0.554 324 P HA -0.134 nan 4.420 nan 0.000 0.215 324 P C 1.648 179.012 177.300 0.107 0.000 1.153 324 P CA 0.790 63.936 63.100 0.077 0.000 0.853 324 P CB -0.165 31.585 31.700 0.083 0.000 0.788 325 F N 0.455 120.414 119.950 0.016 0.000 2.126 325 F HA -0.190 4.338 4.527 0.001 0.000 0.299 325 F C 1.963 177.778 175.800 0.024 0.000 1.096 325 F CA 1.322 59.336 58.000 0.023 0.000 1.255 325 F CB -1.101 37.917 39.000 0.030 0.000 0.997 325 F HN -0.218 nan 8.300 nan 0.000 0.479 326 L N 0.612 121.737 121.223 -0.164 0.000 2.044 326 L HA -0.108 4.233 4.340 0.000 0.000 0.205 326 L C 2.329 179.080 176.870 -0.199 0.000 1.075 326 L CA 1.742 56.420 54.840 -0.270 0.000 0.747 326 L CB -0.984 41.031 42.059 -0.073 0.000 0.903 326 L HN 0.016 nan 8.230 nan 0.000 0.435 327 E N 0.188 120.330 120.200 -0.098 0.000 2.070 327 E HA -0.239 4.111 4.350 0.000 0.000 0.197 327 E C 2.078 178.628 176.600 -0.083 0.000 1.004 327 E CA 1.232 57.591 56.400 -0.069 0.000 0.805 327 E CB -0.735 28.948 29.700 -0.028 0.000 0.744 327 E HN 0.533 nan 8.360 nan 0.000 0.451 328 N N 0.829 119.477 118.700 -0.087 0.000 2.037 328 N HA -0.166 4.574 4.740 0.000 0.000 0.196 328 N C 2.080 177.512 175.510 -0.130 0.000 1.034 328 N CA 0.940 53.939 53.050 -0.085 0.000 0.861 328 N CB -0.505 37.951 38.487 -0.052 0.000 1.039 328 N HN 0.167 nan 8.380 nan 0.000 0.427 329 L N 1.125 122.201 121.223 -0.246 0.000 2.017 329 L HA -0.167 4.173 4.340 0.000 0.000 0.208 329 L C 2.352 179.132 176.870 -0.150 0.000 1.073 329 L CA 1.208 55.905 54.840 -0.238 0.000 0.745 329 L CB -0.277 41.542 42.059 -0.400 0.000 0.894 329 L HN 0.190 nan 8.230 nan 0.000 0.432 330 K N -0.309 120.005 120.400 -0.143 0.000 2.015 330 K HA -0.296 4.024 4.320 0.000 0.000 0.216 330 K C 2.166 178.727 176.600 -0.066 0.000 1.052 330 K CA 1.989 58.219 56.287 -0.095 0.000 0.937 330 K CB -0.309 32.144 32.500 -0.079 0.000 0.719 330 K HN 0.164 nan 8.250 nan 0.000 0.446 331 R N 1.486 121.951 120.500 -0.058 0.000 2.115 331 R HA -0.222 4.118 4.340 0.000 0.000 0.239 331 R C 1.822 178.104 176.300 -0.029 0.000 1.133 331 R CA 2.257 58.335 56.100 -0.037 0.000 0.935 331 R CB -0.131 30.151 30.300 -0.031 0.000 0.853 331 R HN 0.287 nan 8.270 nan 0.000 0.433 332 E N -0.223 119.956 120.200 -0.034 0.000 2.347 332 E HA -0.099 4.252 4.350 0.000 0.000 0.196 332 E C 1.635 178.230 176.600 -0.008 0.000 1.008 332 E CA 0.743 57.132 56.400 -0.017 0.000 0.852 332 E CB 0.178 29.869 29.700 -0.015 0.000 0.783 332 E HN 0.448 nan 8.360 nan 0.000 0.505 333 L N 0.538 121.748 121.223 -0.022 0.000 2.664 333 L HA 0.120 4.460 4.340 0.000 0.000 0.233 333 L C 1.050 177.913 176.870 -0.011 0.000 1.113 333 L CA -0.249 54.586 54.840 -0.009 0.000 0.896 333 L CB 0.164 42.206 42.059 -0.028 0.000 1.163 333 L HN -0.075 nan 8.230 nan 0.000 0.497 334 K N 1.877 122.265 120.400 -0.020 0.000 2.472 334 K HA -0.130 4.190 4.320 0.000 0.000 0.280 334 K C -0.416 176.182 176.600 -0.002 0.000 1.028 334 K CA 0.612 56.890 56.287 -0.016 0.000 1.045 334 K CB 0.283 32.772 32.500 -0.018 0.000 0.902 334 K HN 0.083 nan 8.250 nan 0.000 0.478 335 D N 1.466 121.867 120.400 0.001 0.000 2.947 335 D HA -0.148 4.492 4.640 0.000 0.000 0.224 335 D C -0.884 175.429 176.300 0.022 0.000 1.132 335 D CA 1.016 55.022 54.000 0.010 0.000 0.801 335 D CB -1.126 39.678 40.800 0.008 0.000 1.097 335 D HN 0.485 nan 8.370 nan 0.000 0.431 336 S N -0.363 115.354 115.700 0.029 0.000 2.480 336 S HA 0.248 4.718 4.470 0.000 0.000 0.286 336 S C 1.454 176.090 174.600 0.061 0.000 1.180 336 S CA -0.639 57.594 58.200 0.055 0.000 1.075 336 S CB 1.062 64.309 63.200 0.077 0.000 0.996 336 S HN 0.045 nan 8.310 nan 0.000 0.487 337 K N 4.104 124.546 120.400 0.070 0.000 2.097 337 K HA -0.104 4.216 4.320 0.000 0.000 0.206 337 K C 1.724 178.377 176.600 0.088 0.000 1.049 337 K CA 1.635 57.962 56.287 0.066 0.000 0.933 337 K CB -0.499 32.038 32.500 0.061 0.000 0.717 337 K HN 0.879 nan 8.250 nan 0.000 0.442 338 I N -1.613 119.039 120.570 0.138 0.000 3.728 338 I HA 0.070 4.240 4.170 0.000 0.000 0.307 338 I C 0.268 176.543 176.117 0.264 0.000 1.276 338 I CA -0.208 61.212 61.300 0.200 0.000 1.285 338 I CB 0.339 38.478 38.000 0.232 0.000 1.038 338 I HN -0.316 nan 8.210 nan 0.000 0.445 339 V N 2.486 122.487 119.914 0.144 0.000 2.432 339 V HA 0.256 4.376 4.120 0.000 0.000 0.275 339 V C 1.262 177.326 176.094 -0.049 0.000 1.043 339 V CA -0.228 62.053 62.300 -0.031 0.000 0.925 339 V CB 1.359 33.128 31.823 -0.089 0.000 0.985 339 V HN 0.394 nan 8.190 nan 0.000 0.466 340 R N 2.887 123.329 120.500 -0.097 0.000 2.087 340 R HA 0.165 4.505 4.340 0.000 0.000 0.216 340 R C 0.108 176.360 176.300 -0.080 0.000 1.114 340 R CA 0.771 56.835 56.100 -0.060 0.000 1.002 340 R CB 0.381 30.659 30.300 -0.036 0.000 0.903 340 R HN 0.789 nan 8.270 nan 0.000 0.445 341 D N -1.251 119.073 120.400 -0.127 0.000 2.655 341 D HA 0.322 4.962 4.640 0.000 0.000 0.229 341 D C -1.879 174.332 176.300 -0.149 0.000 1.229 341 D CA -0.460 53.475 54.000 -0.108 0.000 0.807 341 D CB 2.621 43.377 40.800 -0.073 0.000 1.514 341 D HN -0.102 nan 8.370 nan 0.000 0.444 342 V N 3.028 122.873 119.914 -0.115 0.000 2.577 342 V HA 0.715 4.835 4.120 0.000 0.000 0.303 342 V C -0.320 175.729 176.094 -0.075 0.000 1.042 342 V CA -0.665 61.565 62.300 -0.118 0.000 0.872 342 V CB 1.644 33.387 31.823 -0.132 0.000 0.998 342 V HN 0.665 nan 8.190 nan 0.000 0.423 343 R N 2.982 123.450 120.500 -0.053 0.000 2.734 343 R HA 0.968 5.308 4.340 0.000 0.000 0.271 343 R C -0.322 175.982 176.300 0.006 0.000 1.021 343 R CA -0.706 55.381 56.100 -0.020 0.000 0.893 343 R CB 2.392 32.686 30.300 -0.009 0.000 1.244 343 R HN 1.080 nan 8.270 nan 0.000 0.464 344 G N 0.353 109.165 108.800 0.021 0.000 2.320 344 G HA2 0.336 4.296 3.960 0.000 0.000 0.297 344 G HA3 0.336 4.296 3.960 0.000 0.000 0.297 344 G C -1.998 172.921 174.900 0.033 0.000 1.344 344 G CA -0.907 44.218 45.100 0.042 0.000 0.851 344 G HN 0.596 nan 8.290 nan 0.000 0.567 345 K N -0.252 120.169 120.400 0.035 0.000 2.550 345 K HA 0.558 4.879 4.320 0.000 0.000 0.252 345 K C 0.801 177.417 176.600 0.026 0.000 0.943 345 K CA 0.534 56.820 56.287 -0.002 0.000 0.806 345 K CB 1.473 33.945 32.500 -0.047 0.000 1.289 345 K HN 2.334 nan 8.250 nan 0.000 0.435 346 G N 2.507 111.328 108.800 0.036 0.000 2.611 346 G HA2 -0.312 3.649 3.960 0.000 0.000 0.301 346 G HA3 -0.312 3.649 3.960 0.000 0.000 0.301 346 G C -0.159 174.776 174.900 0.059 0.000 1.233 346 G CA 0.242 45.379 45.100 0.062 0.000 0.993 346 G HN 0.454 nan 8.290 nan 0.000 0.553 347 L N 0.167 121.404 121.223 0.023 0.000 2.791 347 L HA 0.505 4.845 4.340 0.000 0.000 0.239 347 L C 0.564 177.427 176.870 -0.012 0.000 1.203 347 L CA -0.035 54.792 54.840 -0.022 0.000 1.002 347 L CB 0.111 42.099 42.059 -0.120 0.000 1.295 347 L HN 0.479 nan 8.230 nan 0.000 0.504 348 L N 0.138 121.381 121.223 0.033 0.000 2.314 348 L HA 0.425 4.765 4.340 0.000 0.000 0.275 348 L C -0.471 176.442 176.870 0.072 0.000 1.068 348 L CA 0.118 54.984 54.840 0.044 0.000 0.894 348 L CB 0.417 42.507 42.059 0.051 0.000 1.275 348 L HN 0.112 nan 8.230 nan 0.000 0.432 349 C N 2.799 122.156 119.300 0.096 0.000 3.044 349 C HA 1.019 5.479 4.460 0.000 0.000 0.315 349 C C -0.013 175.044 174.990 0.111 0.000 1.320 349 C CA -0.503 58.587 59.018 0.120 0.000 1.582 349 C CB 1.519 29.393 27.740 0.223 0.000 2.039 349 C HN 0.954 nan 8.230 nan 0.000 0.466 350 A N 0.727 123.594 122.820 0.077 0.000 2.599 350 A HA 0.805 5.126 4.320 0.000 0.000 0.294 350 A C -1.720 175.852 177.584 -0.019 0.000 1.055 350 A CA -0.353 51.718 52.037 0.056 0.000 0.683 350 A CB 0.623 19.652 19.000 0.049 0.000 1.278 350 A HN 0.729 nan 8.150 nan 0.000 0.412 351 I N 1.291 121.823 120.570 -0.062 0.000 2.362 351 I HA 0.371 4.541 4.170 0.000 0.000 0.289 351 I C 0.167 176.080 176.117 -0.341 0.000 0.994 351 I CA -0.259 60.879 61.300 -0.271 0.000 1.158 351 I CB 1.858 39.604 38.000 -0.424 0.000 1.315 351 I HN 0.785 nan 8.210 nan 0.000 0.451 352 E N 6.081 126.091 120.200 -0.318 0.000 2.200 352 E HA 0.421 4.771 4.350 0.000 0.000 0.283 352 E C -1.303 175.082 176.600 -0.358 0.000 1.015 352 E CA -0.451 55.821 56.400 -0.214 0.000 0.819 352 E CB 0.932 30.576 29.700 -0.094 0.000 1.081 352 E HN 0.329 nan 8.360 nan 0.000 0.397 353 F N 2.253 122.206 119.950 0.004 0.000 2.457 353 F HA 0.370 4.897 4.527 0.000 0.000 0.330 353 F C 0.574 176.373 175.800 -0.001 0.000 1.069 353 F CA -0.857 57.142 58.000 -0.002 0.000 1.009 353 F CB 1.017 40.006 39.000 -0.018 0.000 1.276 353 F HN 0.208 nan 8.300 nan 0.000 0.492 354 K N 2.008 122.539 120.400 0.219 0.000 2.244 354 K HA 0.105 4.425 4.320 0.000 0.000 0.263 354 K C 0.512 177.173 176.600 0.101 0.000 1.103 354 K CA -0.283 56.075 56.287 0.118 0.000 0.966 354 K CB 0.149 32.702 32.500 0.088 0.000 1.429 354 K HN 0.509 nan 8.250 nan 0.000 0.434 355 N N 2.321 121.071 118.700 0.083 0.000 2.520 355 N HA -0.189 4.551 4.740 0.000 0.000 0.185 355 N C 0.438 175.963 175.510 0.026 0.000 1.068 355 N CA 0.982 54.060 53.050 0.047 0.000 0.911 355 N CB 0.211 38.726 38.487 0.046 0.000 0.961 355 N HN 0.487 nan 8.380 nan 0.000 0.446 356 E N 0.465 120.684 120.200 0.032 0.000 2.418 356 E HA 0.037 4.387 4.350 0.000 0.000 0.197 356 E C 1.684 178.299 176.600 0.026 0.000 1.026 356 E CA 0.609 57.024 56.400 0.025 0.000 0.862 356 E CB -0.209 29.505 29.700 0.024 0.000 0.799 356 E HN 0.408 nan 8.360 nan 0.000 0.518 357 L N -0.014 121.230 121.223 0.034 0.000 2.609 357 L HA 0.286 4.626 4.340 0.000 0.000 0.230 357 L C 0.064 176.952 176.870 0.030 0.000 1.087 357 L CA -0.293 54.570 54.840 0.039 0.000 0.874 357 L CB 0.503 42.595 42.059 0.056 0.000 1.114 357 L HN 0.028 nan 8.230 nan 0.000 0.488 358 V N -3.887 116.024 119.914 -0.005 0.000 3.114 358 V HA 0.468 4.588 4.120 0.000 0.000 0.308 358 V C -0.876 175.144 176.094 -0.123 0.000 1.168 358 V CA -1.035 61.216 62.300 -0.081 0.000 1.015 358 V CB 1.978 33.673 31.823 -0.213 0.000 1.050 358 V HN 0.017 nan 8.190 nan 0.000 0.433 359 N N 1.466 120.068 118.700 -0.163 0.000 2.406 359 N HA 0.310 5.050 4.740 0.000 0.000 0.251 359 N C 0.535 175.865 175.510 -0.300 0.000 1.069 359 N CA -0.104 52.848 53.050 -0.164 0.000 0.947 359 N CB 1.498 39.925 38.487 -0.099 0.000 1.111 359 N HN 0.569 nan 8.380 nan 0.000 0.497 360 V N 3.946 123.714 119.914 -0.243 0.000 2.667 360 V HA -0.142 3.979 4.120 0.000 0.000 0.252 360 V C 2.104 178.055 176.094 -0.239 0.000 1.065 360 V CA 0.693 62.808 62.300 -0.308 0.000 1.083 360 V CB -0.601 31.133 31.823 -0.149 0.000 0.692 360 V HN 0.586 nan 8.190 nan 0.000 0.468 361 L N 0.590 121.723 121.223 -0.150 0.000 2.083 361 L HA -0.164 4.176 4.340 0.000 0.000 0.209 361 L C 1.931 178.722 176.870 -0.132 0.000 1.083 361 L CA 2.035 56.811 54.840 -0.105 0.000 0.752 361 L CB -0.757 41.266 42.059 -0.059 0.000 0.899 361 L HN 0.272 nan 8.230 nan 0.000 0.433 362 D N -0.478 119.814 120.400 -0.181 0.000 2.144 362 D HA -0.139 4.501 4.640 0.000 0.000 0.200 362 D C 2.317 178.446 176.300 -0.285 0.000 0.978 362 D CA 1.553 55.455 54.000 -0.162 0.000 0.833 362 D CB -0.108 40.630 40.800 -0.103 0.000 0.961 362 D HN 0.417 nan 8.370 nan 0.000 0.470 363 I N 0.339 120.533 120.570 -0.626 0.000 2.163 363 I HA -0.326 3.845 4.170 0.000 0.000 0.243 363 I C 2.340 178.339 176.117 -0.197 0.000 1.085 363 I CA 0.762 61.704 61.300 -0.597 0.000 1.347 363 I CB -0.402 37.119 38.000 -0.798 0.000 1.044 363 I HN 0.099 nan 8.210 nan 0.000 0.408 364 C N 0.835 120.037 119.300 -0.165 0.000 2.413 364 C HA -0.154 4.306 4.460 0.000 0.000 0.276 364 C C 2.768 177.732 174.990 -0.044 0.000 1.248 364 C CA 0.684 59.660 59.018 -0.069 0.000 1.742 364 C CB -1.062 26.645 27.740 -0.054 0.000 2.017 364 C HN 0.464 nan 8.230 nan 0.000 0.481 365 L N 0.612 121.808 121.223 -0.046 0.000 2.191 365 L HA -0.139 4.201 4.340 0.000 0.000 0.212 365 L C 2.547 179.413 176.870 -0.008 0.000 1.103 365 L CA 1.313 56.140 54.840 -0.022 0.000 0.769 365 L CB -0.508 41.543 42.059 -0.013 0.000 0.908 365 L HN 0.287 nan 8.230 nan 0.000 0.438 366 K N 0.100 120.506 120.400 0.010 0.000 2.137 366 K HA -0.076 4.244 4.320 0.000 0.000 0.202 366 K C 1.904 178.494 176.600 -0.015 0.000 1.052 366 K CA 0.821 57.096 56.287 -0.021 0.000 0.961 366 K CB -0.187 32.339 32.500 0.043 0.000 0.741 366 K HN -0.086 nan 8.250 nan 0.000 0.452 367 L N 2.066 123.298 121.223 0.016 0.000 2.021 367 L HA -0.214 4.127 4.340 0.000 0.000 0.215 367 L C 2.288 179.182 176.870 0.041 0.000 1.074 367 L CA 1.934 56.784 54.840 0.018 0.000 0.760 367 L CB -1.009 41.057 42.059 0.011 0.000 0.889 367 L HN 0.331 nan 8.230 nan 0.000 0.433 368 K N -0.208 120.215 120.400 0.039 0.000 2.026 368 K HA -0.213 4.107 4.320 0.000 0.000 0.208 368 K C 1.910 178.621 176.600 0.185 0.000 1.048 368 K CA 1.730 58.071 56.287 0.089 0.000 0.929 368 K CB -0.057 32.436 32.500 -0.010 0.000 0.713 368 K HN 0.416 nan 8.250 nan 0.000 0.439 369 E N 0.314 120.561 120.200 0.080 0.000 2.118 369 E HA -0.167 4.183 4.350 0.000 0.000 0.195 369 E C 1.231 177.846 176.600 0.025 0.000 0.992 369 E CA 1.413 57.841 56.400 0.046 0.000 0.804 369 E CB -0.119 29.563 29.700 -0.030 0.000 0.741 369 E HN 0.474 nan 8.360 nan 0.000 0.458 370 N N -0.755 117.954 118.700 0.016 0.000 2.370 370 N HA 0.056 4.796 4.740 0.000 0.000 0.198 370 N C 0.338 175.871 175.510 0.039 0.000 1.156 370 N CA 0.210 53.263 53.050 0.006 0.000 0.839 370 N CB 0.883 39.363 38.487 -0.012 0.000 0.989 370 N HN 0.189 nan 8.380 nan 0.000 0.468 371 G N 1.178 110.031 108.800 0.088 0.000 2.130 371 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 371 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 371 G C -0.386 174.668 174.900 0.257 0.000 0.999 371 G CA -0.335 44.827 45.100 0.102 0.000 0.686 371 G HN 0.299 nan 8.290 nan 0.000 0.515 372 L N 1.053 122.415 121.223 0.231 0.000 2.476 372 L HA 0.782 5.122 4.340 0.000 0.000 0.269 372 L C 0.047 176.977 176.870 0.100 0.000 0.965 372 L CA -1.451 53.481 54.840 0.153 0.000 0.845 372 L CB 1.332 43.352 42.059 -0.066 0.000 1.259 372 L HN 0.334 nan 8.230 nan 0.000 0.403 373 I N 1.676 122.307 120.570 0.102 0.000 2.377 373 I HA 0.821 4.992 4.170 0.000 0.000 0.293 373 I C -0.546 175.600 176.117 0.049 0.000 0.987 373 I CA 0.074 61.376 61.300 0.002 0.000 1.185 373 I CB 1.816 39.731 38.000 -0.142 0.000 1.341 373 I HN 0.573 nan 8.210 nan 0.000 0.455 374 T N 3.548 118.113 114.554 0.020 0.000 2.645 374 T HA 0.574 4.924 4.350 0.000 0.000 0.300 374 T C -0.922 173.779 174.700 0.001 0.000 1.210 374 T CA -1.033 61.086 62.100 0.031 0.000 1.034 374 T CB 1.866 70.789 68.868 0.091 0.000 1.537 374 T HN 0.808 nan 8.240 nan 0.000 0.492 375 R N 0.714 121.223 120.500 0.014 0.000 2.808 375 R HA 0.520 4.861 4.340 0.000 0.000 0.272 375 R C -1.613 174.727 176.300 0.068 0.000 0.995 375 R CA -0.707 55.413 56.100 0.034 0.000 0.917 375 R CB 1.412 31.742 30.300 0.050 0.000 1.217 375 R HN 0.908 nan 8.270 nan 0.000 0.471 376 D N 2.178 122.617 120.400 0.066 0.000 2.268 376 D HA 0.353 4.993 4.640 0.000 0.000 0.249 376 D C -0.293 176.054 176.300 0.079 0.000 1.008 376 D CA -0.526 53.526 54.000 0.085 0.000 0.939 376 D CB 1.882 42.725 40.800 0.073 0.000 1.170 376 D HN 0.279 nan 8.370 nan 0.000 0.468 377 V N -2.697 117.274 119.914 0.095 0.000 2.581 377 V HA 0.401 4.522 4.120 0.000 0.000 0.303 377 V C -0.189 175.972 176.094 0.112 0.000 1.041 377 V CA -0.866 61.462 62.300 0.047 0.000 0.907 377 V CB 0.666 32.541 31.823 0.088 0.000 0.994 377 V HN 0.872 nan 8.190 nan 0.000 0.442 378 H N 1.479 120.570 119.070 0.035 0.000 2.820 378 H HA -0.158 4.398 4.556 0.000 0.000 0.295 378 H C 0.485 175.830 175.328 0.028 0.000 1.187 378 H CA 0.851 56.914 56.048 0.025 0.000 1.144 378 H CB -1.629 28.145 29.762 0.021 0.000 1.354 378 H HN 1.079 nan 8.280 nan 0.000 0.395 379 D N -1.851 118.606 120.400 0.096 0.000 3.018 379 D HA -0.258 4.382 4.640 0.000 0.000 0.224 379 D C 1.128 177.480 176.300 0.086 0.000 1.185 379 D CA 1.798 55.837 54.000 0.066 0.000 0.858 379 D CB -0.508 40.319 40.800 0.044 0.000 1.112 379 D HN 0.708 nan 8.370 nan 0.000 0.415 380 K N -1.174 119.305 120.400 0.131 0.000 2.424 380 K HA 0.086 4.406 4.320 0.000 0.000 0.200 380 K C 0.388 177.118 176.600 0.216 0.000 1.279 380 K CA 0.472 56.851 56.287 0.153 0.000 0.918 380 K CB 0.909 33.479 32.500 0.118 0.000 1.287 380 K HN -0.075 nan 8.250 nan 0.000 0.502 381 T N 1.505 116.168 114.554 0.182 0.000 2.841 381 T HA 0.497 4.847 4.350 0.000 0.000 0.283 381 T C -0.510 174.296 174.700 0.177 0.000 1.000 381 T CA -0.520 61.678 62.100 0.163 0.000 0.977 381 T CB 1.746 70.678 68.868 0.107 0.000 0.979 381 T HN -0.015 nan 8.240 nan 0.000 0.446 382 I N 3.067 123.755 120.570 0.198 0.000 2.354 382 I HA 0.377 4.548 4.170 0.000 0.000 0.292 382 I C 0.620 176.826 176.117 0.149 0.000 0.989 382 I CA -0.874 60.541 61.300 0.190 0.000 1.188 382 I CB 1.263 39.428 38.000 0.275 0.000 1.342 382 I HN 0.347 nan 8.210 nan 0.000 0.457 383 R N 6.565 127.145 120.500 0.133 0.000 2.491 383 R HA 0.454 4.794 4.340 0.000 0.000 0.283 383 R C -0.934 175.469 176.300 0.173 0.000 1.072 383 R CA -0.288 55.886 56.100 0.122 0.000 1.048 383 R CB 0.643 30.992 30.300 0.082 0.000 0.983 383 R HN 0.521 nan 8.270 nan 0.000 0.450 384 L N 2.864 124.204 121.223 0.195 0.000 2.384 384 L HA 0.282 4.622 4.340 0.000 0.000 0.261 384 L C -0.271 176.652 176.870 0.088 0.000 1.024 384 L CA -0.156 54.883 54.840 0.332 0.000 0.899 384 L CB 1.802 44.145 42.059 0.472 0.000 1.243 384 L HN 0.644 nan 8.230 nan 0.000 0.449 385 T N 2.452 116.943 114.554 -0.104 0.000 3.583 385 T HA 0.246 4.596 4.350 0.000 0.000 0.266 385 T C -2.578 171.879 174.700 -0.406 0.000 1.296 385 T CA -0.873 61.104 62.100 -0.206 0.000 1.668 385 T CB 0.873 69.687 68.868 -0.090 0.000 0.832 385 T HN 0.224 nan 8.240 nan 0.000 0.649 386 P HA 0.380 nan 4.420 nan 0.000 0.276 386 P C -2.904 174.158 177.300 -0.396 0.000 1.252 386 P CA -1.803 60.830 63.100 -0.778 0.000 0.802 386 P CB 0.146 31.099 31.700 -1.245 0.000 1.035 387 P HA 0.112 nan 4.420 nan 0.000 0.269 387 P C 0.990 178.186 177.300 -0.174 0.000 1.215 387 P CA 0.194 63.181 63.100 -0.187 0.000 0.780 387 P CB 0.234 31.852 31.700 -0.136 0.000 0.898 388 L N 1.226 122.376 121.223 -0.121 0.000 2.552 388 L HA -0.052 4.288 4.340 0.000 0.000 0.227 388 L C 1.666 178.494 176.870 -0.070 0.000 1.146 388 L CA 0.849 55.631 54.840 -0.097 0.000 0.858 388 L CB -0.789 41.232 42.059 -0.064 0.000 0.969 388 L HN 0.513 nan 8.230 nan 0.000 0.451 389 C N -1.794 117.472 119.300 -0.056 0.000 2.578 389 C HA 0.312 4.773 4.460 0.000 0.000 0.285 389 C C 1.197 176.159 174.990 -0.046 0.000 1.297 389 C CA -1.377 57.625 59.018 -0.027 0.000 1.690 389 C CB -1.802 25.945 27.740 0.013 0.000 1.773 389 C HN 0.326 nan 8.230 nan 0.000 0.594 390 I N 2.482 122.999 120.570 -0.087 0.000 2.813 390 I HA 0.152 4.322 4.170 0.000 0.000 0.287 390 I C 0.525 176.609 176.117 -0.055 0.000 1.196 390 I CA 0.995 62.240 61.300 -0.092 0.000 1.421 390 I CB 1.067 38.968 38.000 -0.165 0.000 1.365 390 I HN 0.283 nan 8.210 nan 0.000 0.591 391 T N 6.759 121.302 114.554 -0.019 0.000 2.918 391 T HA 0.122 4.472 4.350 0.000 0.000 0.283 391 T C 1.091 175.789 174.700 -0.003 0.000 1.001 391 T CA -0.683 61.420 62.100 0.005 0.000 1.041 391 T CB 1.624 70.517 68.868 0.043 0.000 1.028 391 T HN 0.583 nan 8.240 nan 0.000 0.511 392 K N 1.474 121.881 120.400 0.010 0.000 2.044 392 K HA -0.203 4.117 4.320 0.000 0.000 0.210 392 K C 1.677 178.299 176.600 0.036 0.000 1.049 392 K CA 1.923 58.224 56.287 0.023 0.000 0.927 392 K CB -0.120 32.401 32.500 0.034 0.000 0.713 392 K HN 0.540 nan 8.250 nan 0.000 0.443 393 E N 0.650 120.878 120.200 0.048 0.000 2.051 393 E HA -0.172 4.178 4.350 0.000 0.000 0.192 393 E C 2.245 178.888 176.600 0.073 0.000 0.991 393 E CA 1.478 57.917 56.400 0.064 0.000 0.799 393 E CB -0.089 29.657 29.700 0.076 0.000 0.748 393 E HN 0.403 nan 8.360 nan 0.000 0.449 394 Q N -0.424 119.425 119.800 0.082 0.000 2.124 394 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 394 Q C 1.893 177.831 176.000 -0.103 0.000 0.977 394 Q CA 0.730 56.584 55.803 0.085 0.000 0.850 394 Q CB -0.063 28.790 28.738 0.191 0.000 0.901 394 Q HN 0.168 nan 8.270 nan 0.000 0.429 395 L N 1.020 122.198 121.223 -0.074 0.000 2.141 395 L HA -0.155 4.185 4.340 0.000 0.000 0.209 395 L C 1.399 178.301 176.870 0.054 0.000 1.094 395 L CA 1.721 56.500 54.840 -0.102 0.000 0.763 395 L CB -0.527 41.445 42.059 -0.146 0.000 0.908 395 L HN 0.137 nan 8.230 nan 0.000 0.437 396 D N -0.782 119.655 120.400 0.062 0.000 2.117 396 D HA -0.213 4.428 4.640 0.000 0.000 0.198 396 D C 2.100 178.427 176.300 0.045 0.000 0.982 396 D CA 1.129 55.177 54.000 0.080 0.000 0.828 396 D CB 0.102 40.943 40.800 0.067 0.000 0.967 396 D HN 0.438 nan 8.370 nan 0.000 0.464 397 E N -0.185 120.020 120.200 0.009 0.000 2.110 397 E HA -0.156 4.194 4.350 0.000 0.000 0.193 397 E C 1.835 178.384 176.600 -0.086 0.000 0.988 397 E CA 0.990 57.387 56.400 -0.005 0.000 0.804 397 E CB 0.048 29.784 29.700 0.060 0.000 0.745 397 E HN 0.217 nan 8.360 nan 0.000 0.458 398 C N 0.318 119.488 119.300 -0.216 0.000 2.440 398 C HA -0.055 4.406 4.460 0.000 0.000 0.278 398 C C 2.742 177.687 174.990 -0.074 0.000 1.295 398 C CA 1.157 59.989 59.018 -0.310 0.000 1.738 398 C CB -1.065 26.368 27.740 -0.513 0.000 1.987 398 C HN 0.544 nan 8.230 nan 0.000 0.492 399 T N 1.030 115.649 114.554 0.109 0.000 2.699 399 T HA -0.174 4.176 4.350 0.000 0.000 0.268 399 T C 1.685 176.413 174.700 0.045 0.000 1.036 399 T CA 1.461 63.642 62.100 0.135 0.000 1.147 399 T CB -0.264 68.698 68.868 0.157 0.000 0.862 399 T HN 0.563 nan 8.240 nan 0.000 0.446 400 E N 0.761 120.979 120.200 0.030 0.000 2.072 400 E HA 0.024 4.374 4.350 0.000 0.000 0.191 400 E C 2.303 178.912 176.600 0.016 0.000 0.985 400 E CA 0.615 57.029 56.400 0.024 0.000 0.801 400 E CB -0.412 29.305 29.700 0.027 0.000 0.750 400 E HN 0.518 nan 8.360 nan 0.000 0.452 401 I N 0.814 121.379 120.570 -0.009 0.000 2.163 401 I HA -0.286 3.884 4.170 0.000 0.000 0.243 401 I C 2.385 178.502 176.117 -0.001 0.000 1.085 401 I CA 1.060 62.352 61.300 -0.014 0.000 1.347 401 I CB -0.236 37.735 38.000 -0.048 0.000 1.044 401 I HN 0.030 nan 8.210 nan 0.000 0.408 402 I N -0.431 120.133 120.570 -0.009 0.000 2.163 402 I HA -0.233 3.937 4.170 0.000 0.000 0.240 402 I C 2.478 178.642 176.117 0.079 0.000 1.081 402 I CA 1.083 62.403 61.300 0.033 0.000 1.353 402 I CB -0.312 37.708 38.000 0.033 0.000 1.054 402 I HN -0.032 nan 8.210 nan 0.000 0.407 403 V N 0.957 120.907 119.914 0.060 0.000 2.255 403 V HA -0.353 3.767 4.120 0.000 0.000 0.247 403 V C 2.523 178.669 176.094 0.087 0.000 1.051 403 V CA 2.137 64.479 62.300 0.071 0.000 1.018 403 V CB -0.718 31.131 31.823 0.043 0.000 0.641 403 V HN 0.407 nan 8.190 nan 0.000 0.445 404 K N -0.328 120.113 120.400 0.068 0.000 2.089 404 K HA -0.255 4.065 4.320 0.000 0.000 0.210 404 K C 2.119 178.785 176.600 0.109 0.000 1.048 404 K CA 2.302 58.633 56.287 0.074 0.000 0.926 404 K CB -0.358 32.171 32.500 0.048 0.000 0.714 404 K HN 0.542 nan 8.250 nan 0.000 0.448 405 T N 0.183 114.804 114.554 0.112 0.000 2.777 405 T HA -0.085 4.265 4.350 0.000 0.000 0.266 405 T C 1.838 176.732 174.700 0.324 0.000 1.040 405 T CA 1.286 63.484 62.100 0.162 0.000 1.141 405 T CB -0.080 68.869 68.868 0.135 0.000 0.868 405 T HN 0.004 nan 8.240 nan 0.000 0.444 406 V N 1.540 121.627 119.914 0.289 0.000 2.295 406 V HA -0.174 3.946 4.120 0.000 0.000 0.246 406 V C 2.480 178.751 176.094 0.295 0.000 1.049 406 V CA 1.540 64.050 62.300 0.349 0.000 1.024 406 V CB -0.504 31.519 31.823 0.333 0.000 0.648 406 V HN 0.451 nan 8.190 nan 0.000 0.447 407 K N -0.618 119.898 120.400 0.194 0.000 2.059 407 K HA -0.286 4.035 4.320 0.000 0.000 0.212 407 K C 2.063 178.718 176.600 0.091 0.000 1.050 407 K CA 2.295 58.656 56.287 0.124 0.000 0.927 407 K CB -0.516 32.035 32.500 0.084 0.000 0.714 407 K HN 0.470 nan 8.250 nan 0.000 0.447 408 F N 0.350 120.247 119.950 -0.088 0.000 2.192 408 F HA -0.225 4.302 4.527 0.001 0.000 0.301 408 F C 1.414 176.960 175.800 -0.424 0.000 1.079 408 F CA 1.501 59.315 58.000 -0.310 0.000 1.303 408 F CB -0.005 38.693 39.000 -0.504 0.000 1.024 408 F HN -0.059 nan 8.300 nan 0.000 0.494 409 F N -0.598 119.459 119.950 0.178 0.000 2.749 409 F HA 0.101 4.628 4.527 0.000 0.000 0.300 409 F C 1.240 177.050 175.800 0.017 0.000 1.103 409 F CA -0.503 57.547 58.000 0.083 0.000 1.342 409 F CB -0.394 38.660 39.000 0.090 0.000 1.098 409 F HN -0.231 nan 8.300 nan 0.000 0.586 410 D N 0.000 120.486 120.400 0.144 0.000 6.856 410 D HA 0.000 4.640 4.640 0.000 0.000 0.175 410 D CA 0.000 54.050 54.000 0.084 0.000 0.868 410 D CB 0.000 40.846 40.800 0.077 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683