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 1jwx_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQDMVVVE DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCT TSGVDMPGAD YQLTKLLGLR DATA SEQUENCE PYVKRYMMYQ QGXFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALSGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDGHLREA GLTFHLLKDV PGIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.002 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 S N 2.554 118.256 115.700 0.002 0.000 2.410 3 S HA 0.450 4.920 4.470 0.001 0.000 0.304 3 S C 0.818 175.421 174.600 0.004 0.000 1.095 3 S CA -0.328 57.873 58.200 0.003 0.000 1.089 3 S CB 1.402 64.604 63.200 0.003 0.000 0.968 3 S HN 0.582 nan 8.310 nan 0.000 0.480 4 V N 5.309 125.226 119.914 0.004 0.000 2.515 4 V HA -0.116 4.005 4.120 0.001 0.000 0.250 4 V C 2.620 178.718 176.094 0.006 0.000 1.058 4 V CA 2.144 64.448 62.300 0.005 0.000 1.064 4 V CB -0.898 30.929 31.823 0.005 0.000 0.675 4 V HN 0.991 nan 8.190 nan 0.000 0.461 5 S N 0.022 115.725 115.700 0.005 0.000 2.402 5 S HA -0.198 4.273 4.470 0.001 0.000 0.229 5 S C 1.737 176.341 174.600 0.006 0.000 1.021 5 S CA 1.413 59.616 58.200 0.006 0.000 0.974 5 S CB -0.381 62.822 63.200 0.005 0.000 0.800 5 S HN 0.727 nan 8.310 nan 0.000 0.484 6 E N 1.091 121.294 120.200 0.006 0.000 2.107 6 E HA 0.042 4.392 4.350 0.001 0.000 0.191 6 E C 1.984 178.589 176.600 0.007 0.000 0.982 6 E CA 1.107 57.510 56.400 0.006 0.000 0.809 6 E CB -0.332 29.371 29.700 0.005 0.000 0.756 6 E HN 0.554 nan 8.360 nan 0.000 0.459 7 I N 0.837 121.411 120.570 0.007 0.000 2.179 7 I HA -0.259 3.911 4.170 0.001 0.000 0.242 7 I C 2.642 178.766 176.117 0.011 0.000 1.088 7 I CA 0.937 62.242 61.300 0.008 0.000 1.357 7 I CB -0.084 37.921 38.000 0.008 0.000 1.051 7 I HN -0.024 nan 8.210 nan 0.000 0.409 8 R N 1.489 121.995 120.500 0.010 0.000 2.081 8 R HA -0.217 4.123 4.340 0.001 0.000 0.235 8 R C 2.169 178.476 176.300 0.011 0.000 1.131 8 R CA 1.709 57.816 56.100 0.012 0.000 0.960 8 R CB -0.285 30.020 30.300 0.010 0.000 0.856 8 R HN 0.085 nan 8.270 nan 0.000 0.436 9 K N -0.342 120.063 120.400 0.010 0.000 2.097 9 K HA -0.010 4.311 4.320 0.001 0.000 0.206 9 K C 1.687 178.294 176.600 0.012 0.000 1.049 9 K CA 1.657 57.950 56.287 0.010 0.000 0.933 9 K CB -0.319 32.186 32.500 0.009 0.000 0.717 9 K HN 0.253 nan 8.250 nan 0.000 0.442 10 A N 0.026 122.853 122.820 0.012 0.000 2.119 10 A HA -0.083 4.238 4.320 0.001 0.000 0.216 10 A C 1.989 179.584 177.584 0.017 0.000 1.152 10 A CA 1.157 53.203 52.037 0.013 0.000 0.708 10 A CB -0.329 18.677 19.000 0.011 0.000 0.805 10 A HN 0.510 nan 8.150 nan 0.000 0.460 11 Q N -0.106 119.706 119.800 0.019 0.000 2.302 11 Q HA -0.019 4.322 4.340 0.001 0.000 0.202 11 Q C 0.951 176.967 176.000 0.027 0.000 0.936 11 Q CA 0.062 55.880 55.803 0.025 0.000 0.886 11 Q CB 0.110 28.863 28.738 0.026 0.000 0.986 11 Q HN 0.791 nan 8.270 nan 0.000 0.487 12 R N -0.543 119.969 120.500 0.020 0.000 2.532 12 R HA 0.666 5.006 4.340 0.001 0.000 0.272 12 R C -0.610 175.698 176.300 0.014 0.000 1.032 12 R CA -0.168 55.941 56.100 0.015 0.000 1.089 12 R CB 0.923 31.229 30.300 0.009 0.000 1.098 12 R HN -0.054 nan 8.270 nan 0.000 0.526 13 A N 0.742 123.567 122.820 0.008 0.000 2.259 13 A HA 0.149 4.469 4.320 0.001 0.000 0.278 13 A C 0.540 178.128 177.584 0.007 0.000 1.107 13 A CA -0.251 51.791 52.037 0.008 0.000 0.828 13 A CB 0.801 19.801 19.000 0.001 0.000 1.111 13 A HN 0.957 nan 8.150 nan 0.000 0.498 14 E N -0.389 119.817 120.200 0.010 0.000 2.121 14 E HA 0.250 4.601 4.350 0.001 0.000 0.194 14 E C 1.069 177.676 176.600 0.012 0.000 0.940 14 E CA 1.067 57.473 56.400 0.011 0.000 0.884 14 E CB -0.555 29.153 29.700 0.014 0.000 0.874 14 E HN 0.793 nan 8.360 nan 0.000 0.471 15 G N 0.886 109.693 108.800 0.012 0.000 2.543 15 G HA2 0.443 4.403 3.960 0.001 0.000 0.290 15 G HA3 0.443 4.403 3.960 0.001 0.000 0.290 15 G C -2.368 172.539 174.900 0.012 0.000 1.310 15 G CA -1.171 43.938 45.100 0.015 0.000 1.025 15 G HN 0.157 nan 8.290 nan 0.000 0.502 16 P HA 0.273 nan 4.420 nan 0.000 0.271 16 P C -0.122 177.182 177.300 0.006 0.000 1.216 16 P CA -0.032 63.080 63.100 0.020 0.000 0.776 16 P CB 0.892 32.615 31.700 0.039 0.000 0.881 17 A N 3.477 126.292 122.820 -0.008 0.000 2.546 17 A HA 0.326 4.647 4.320 0.001 0.000 0.243 17 A C 0.370 177.950 177.584 -0.006 0.000 1.063 17 A CA 0.655 52.676 52.037 -0.026 0.000 0.757 17 A CB -0.702 18.267 19.000 -0.051 0.000 0.991 17 A HN 0.528 nan 8.150 nan 0.000 0.503 18 T N 3.138 117.685 114.554 -0.012 0.000 2.841 18 T HA 0.487 4.837 4.350 0.001 0.000 0.283 18 T C -0.037 174.659 174.700 -0.008 0.000 1.000 18 T CA -0.202 61.902 62.100 0.007 0.000 0.977 18 T CB 1.009 69.880 68.868 0.006 0.000 0.979 18 T HN 0.463 nan 8.240 nan 0.000 0.446 19 I N 3.505 124.094 120.570 0.032 0.000 2.396 19 I HA 0.171 4.342 4.170 0.001 0.000 0.289 19 I C 0.797 176.908 176.117 -0.010 0.000 1.056 19 I CA -0.027 61.283 61.300 0.016 0.000 1.365 19 I CB 0.696 38.759 38.000 0.106 0.000 1.407 19 I HN 0.565 nan 8.210 nan 0.000 0.509 20 L N 6.580 127.767 121.223 -0.059 0.000 2.638 20 L HA 0.513 4.854 4.340 0.001 0.000 0.232 20 L C 0.550 177.420 176.870 -0.001 0.000 1.099 20 L CA 0.014 54.839 54.840 -0.025 0.000 0.883 20 L CB 0.139 42.182 42.059 -0.027 0.000 1.136 20 L HN 0.713 nan 8.230 nan 0.000 0.492 21 A N 0.614 123.406 122.820 -0.046 0.000 2.594 21 A HA 0.775 5.095 4.320 0.001 0.000 0.296 21 A C -1.479 176.080 177.584 -0.042 0.000 1.061 21 A CA -0.328 51.699 52.037 -0.016 0.000 0.689 21 A CB 1.337 20.352 19.000 0.024 0.000 1.280 21 A HN 0.033 nan 8.150 nan 0.000 0.406 22 I N 0.868 121.416 120.570 -0.037 0.000 2.571 22 I HA 0.650 4.821 4.170 0.001 0.000 0.289 22 I C 0.277 176.338 176.117 -0.093 0.000 1.115 22 I CA -0.499 60.763 61.300 -0.064 0.000 1.045 22 I CB 2.648 40.620 38.000 -0.046 0.000 1.238 22 I HN 0.898 nan 8.210 nan 0.000 0.424 23 G N 2.734 111.455 108.800 -0.131 0.000 2.638 23 G HA2 0.749 4.710 3.960 0.001 0.000 0.302 23 G HA3 0.749 4.710 3.960 0.001 0.000 0.302 23 G C -0.937 173.815 174.900 -0.247 0.000 1.365 23 G CA -0.513 44.496 45.100 -0.151 0.000 0.987 23 G HN 0.578 nan 8.290 nan 0.000 0.495 24 T N -1.779 112.582 114.554 -0.320 0.000 2.916 24 T HA 0.907 5.257 4.350 0.001 0.000 0.292 24 T C -0.311 174.250 174.700 -0.231 0.000 1.064 24 T CA -0.379 61.426 62.100 -0.492 0.000 1.011 24 T CB 2.181 70.312 68.868 -1.228 0.000 1.152 24 T HN 1.934 nan 8.240 nan 0.000 0.510 25 A N 1.339 124.097 122.820 -0.102 0.000 2.594 25 A HA 0.843 5.163 4.320 0.001 0.000 0.295 25 A C -1.435 176.208 177.584 0.097 0.000 1.071 25 A CA -1.094 50.944 52.037 0.001 0.000 0.685 25 A CB 1.359 20.359 19.000 0.000 0.000 1.285 25 A HN 0.927 nan 8.150 nan 0.000 0.405 26 N N 0.218 118.939 118.700 0.035 0.000 2.416 26 N HA 0.685 5.426 4.740 0.001 0.000 0.276 26 N C -3.156 172.388 175.510 0.057 0.000 1.261 26 N CA -1.239 51.836 53.050 0.041 0.000 0.790 26 N CB 1.894 40.300 38.487 -0.135 0.000 1.554 26 N HN 0.387 nan 8.380 nan 0.000 0.481 27 P HA 0.046 nan 4.420 nan 0.000 0.268 27 P C -0.017 177.393 177.300 0.183 0.000 1.208 27 P CA -0.069 63.137 63.100 0.176 0.000 0.777 27 P CB 0.556 32.396 31.700 0.232 0.000 0.875 28 A N 2.617 125.521 122.820 0.140 0.000 1.972 28 A HA -0.159 4.162 4.320 0.001 0.000 0.219 28 A C 1.208 178.908 177.584 0.193 0.000 1.169 28 A CA 1.143 53.265 52.037 0.141 0.000 0.635 28 A CB -1.119 17.931 19.000 0.084 0.000 0.810 28 A HN 0.657 nan 8.150 nan 0.000 0.446 29 N N 0.008 118.797 118.700 0.148 0.000 2.416 29 N HA 0.121 4.861 4.740 0.001 0.000 0.271 29 N C -0.734 174.817 175.510 0.068 0.000 1.245 29 N CA 0.010 53.109 53.050 0.081 0.000 0.940 29 N CB -0.004 38.493 38.487 0.018 0.000 1.175 29 N HN 0.292 nan 8.380 nan 0.000 0.483 30 C N 5.183 124.475 119.300 -0.013 0.000 2.285 30 C HA 0.545 5.005 4.460 0.001 0.000 0.335 30 C C -0.353 174.487 174.990 -0.250 0.000 1.267 30 C CA -0.613 58.245 59.018 -0.267 0.000 1.762 30 C CB -0.949 26.666 27.740 -0.209 0.000 2.365 30 C HN 0.485 nan 8.230 nan 0.000 0.527 31 V N 7.827 127.556 119.914 -0.308 0.000 2.328 31 V HA 0.334 4.455 4.120 0.001 0.000 0.278 31 V C 0.173 176.138 176.094 -0.215 0.000 1.021 31 V CA -0.307 61.855 62.300 -0.230 0.000 0.838 31 V CB 1.079 32.779 31.823 -0.205 0.000 0.999 31 V HN 0.780 nan 8.190 nan 0.000 0.447 32 E N 2.966 123.085 120.200 -0.136 0.000 2.360 32 E HA 0.046 4.396 4.350 0.001 0.000 0.269 32 E C 0.657 177.231 176.600 -0.043 0.000 1.022 32 E CA 0.001 56.342 56.400 -0.099 0.000 0.887 32 E CB 1.534 31.200 29.700 -0.057 0.000 0.990 32 E HN 0.661 nan 8.360 nan 0.000 0.426 33 Q N 2.156 121.915 119.800 -0.069 0.000 2.172 33 Q HA -0.127 4.213 4.340 0.001 0.000 0.200 33 Q C 1.825 177.841 176.000 0.027 0.000 0.964 33 Q CA 1.745 57.525 55.803 -0.038 0.000 0.855 33 Q CB -0.022 28.658 28.738 -0.096 0.000 0.918 33 Q HN 0.592 nan 8.270 nan 0.000 0.444 34 S N -1.010 114.693 115.700 0.005 0.000 2.383 34 S HA -0.172 4.299 4.470 0.001 0.000 0.229 34 S C 1.836 176.473 174.600 0.061 0.000 1.030 34 S CA 1.561 59.771 58.200 0.017 0.000 1.002 34 S CB -1.014 62.187 63.200 0.002 0.000 0.829 34 S HN 0.546 nan 8.310 nan 0.000 0.467 35 T N -3.118 111.492 114.554 0.093 0.000 3.122 35 T HA 0.261 4.611 4.350 0.001 0.000 0.250 35 T C 1.146 175.993 174.700 0.246 0.000 1.067 35 T CA -0.285 61.897 62.100 0.135 0.000 0.966 35 T CB -0.503 68.427 68.868 0.104 0.000 1.002 35 T HN 0.350 nan 8.240 nan 0.000 0.542 36 Y N 3.156 123.541 120.300 0.141 0.000 2.200 36 Y HA 0.125 4.675 4.550 0.001 0.000 0.290 36 Y C -0.980 175.207 175.900 0.479 0.000 1.137 36 Y CA 0.669 58.941 58.100 0.286 0.000 1.163 36 Y CB -1.044 37.535 38.460 0.199 0.000 0.988 36 Y HN 0.221 nan 8.280 nan 0.000 0.518 37 P HA -0.165 nan 4.420 nan 0.000 0.214 37 P C 1.251 178.772 177.300 0.369 0.000 1.163 37 P CA 2.317 65.702 63.100 0.475 0.000 0.889 37 P CB 0.043 31.875 31.700 0.220 0.000 0.790 38 D N -1.669 118.869 120.400 0.230 0.000 2.104 38 D HA -0.168 4.472 4.640 0.001 0.000 0.194 38 D C 1.742 178.167 176.300 0.207 0.000 0.994 38 D CA 1.012 55.122 54.000 0.184 0.000 0.830 38 D CB -0.986 39.900 40.800 0.143 0.000 0.959 38 D HN 0.121 nan 8.370 nan 0.000 0.452 39 F N 0.272 120.272 119.950 0.082 0.000 2.102 39 F HA -0.250 4.277 4.527 0.000 0.000 0.298 39 F C 2.339 178.143 175.800 0.006 0.000 1.105 39 F CA 1.212 59.236 58.000 0.040 0.000 1.239 39 F CB -0.560 38.471 39.000 0.053 0.000 0.991 39 F HN -0.031 nan 8.300 nan 0.000 0.474 40 Y N -0.366 119.813 120.300 -0.201 0.000 2.200 40 Y HA -0.192 4.358 4.550 0.001 0.000 0.290 40 Y C 1.886 177.618 175.900 -0.280 0.000 1.137 40 Y CA 1.751 59.642 58.100 -0.349 0.000 1.163 40 Y CB -0.845 37.324 38.460 -0.484 0.000 0.988 40 Y HN 0.076 nan 8.280 nan 0.000 0.518 41 F N 0.386 120.188 119.950 -0.247 0.000 2.325 41 F HA -0.035 4.492 4.527 0.001 0.000 0.299 41 F C 2.225 177.867 175.800 -0.264 0.000 1.090 41 F CA 1.342 59.167 58.000 -0.292 0.000 1.392 41 F CB -0.328 38.601 39.000 -0.118 0.000 1.053 41 F HN -0.051 nan 8.300 nan 0.000 0.521 42 K N -0.276 120.064 120.400 -0.100 0.000 2.076 42 K HA -0.071 4.250 4.320 0.001 0.000 0.204 42 K C 1.927 178.387 176.600 -0.234 0.000 1.051 42 K CA 0.760 56.971 56.287 -0.126 0.000 0.949 42 K CB -0.306 32.141 32.500 -0.088 0.000 0.726 42 K HN 0.058 nan 8.250 nan 0.000 0.443 43 I N 0.974 121.296 120.570 -0.414 0.000 2.546 43 I HA -0.171 3.999 4.170 0.001 0.000 0.255 43 I C 1.521 177.465 176.117 -0.290 0.000 1.163 43 I CA 1.398 62.456 61.300 -0.403 0.000 1.457 43 I CB -0.143 37.471 38.000 -0.643 0.000 1.092 43 I HN 0.224 nan 8.210 nan 0.000 0.434 44 T N -3.191 111.129 114.554 -0.390 0.000 3.163 44 T HA 0.189 4.539 4.350 0.001 0.000 0.252 44 T C 0.693 175.236 174.700 -0.261 0.000 1.056 44 T CA 0.023 61.905 62.100 -0.363 0.000 0.947 44 T CB -0.672 67.791 68.868 -0.675 0.000 1.016 44 T HN 0.286 nan 8.240 nan 0.000 0.554 45 N N 0.744 119.334 118.700 -0.182 0.000 2.740 45 N HA -0.144 4.597 4.740 0.001 0.000 0.248 45 N C -0.053 175.454 175.510 -0.005 0.000 1.062 45 N CA 0.957 53.968 53.050 -0.066 0.000 0.704 45 N CB -1.625 36.841 38.487 -0.036 0.000 0.968 45 N HN 0.502 nan 8.380 nan 0.000 0.547 46 S N -1.080 114.567 115.700 -0.088 0.000 2.741 46 S HA 0.138 4.608 4.470 0.001 0.000 0.247 46 S C 1.053 175.674 174.600 0.034 0.000 1.050 46 S CA -0.675 57.452 58.200 -0.122 0.000 1.025 46 S CB 0.546 63.531 63.200 -0.359 0.000 0.897 46 S HN 0.314 nan 8.310 nan 0.000 0.508 47 E N 1.744 122.017 120.200 0.121 0.000 2.204 47 E HA -0.188 4.162 4.350 0.001 0.000 0.195 47 E C 1.706 178.353 176.600 0.079 0.000 0.990 47 E CA 1.072 57.544 56.400 0.119 0.000 0.821 47 E CB -0.198 29.563 29.700 0.102 0.000 0.750 47 E HN 0.762 nan 8.360 nan 0.000 0.477 48 H N 1.011 120.112 119.070 0.052 0.000 2.495 48 H HA 0.063 4.619 4.556 0.001 0.000 0.287 48 H C 0.338 175.691 175.328 0.041 0.000 1.033 48 H CA 0.457 56.525 56.048 0.032 0.000 1.307 48 H CB -0.301 29.473 29.762 0.019 0.000 1.401 48 H HN -0.066 nan 8.280 nan 0.000 0.555 49 K N 2.251 122.408 120.400 -0.405 0.000 2.121 49 K HA 0.092 4.412 4.320 0.001 0.000 0.235 49 K C 0.440 176.992 176.600 -0.080 0.000 1.200 49 K CA -0.045 56.122 56.287 -0.199 0.000 1.115 49 K CB 0.478 32.868 32.500 -0.184 0.000 1.474 49 K HN 0.114 nan 8.250 nan 0.000 0.295 50 T N 1.554 116.071 114.554 -0.062 0.000 2.737 50 T HA -0.138 4.212 4.350 0.001 0.000 0.265 50 T C 1.518 176.171 174.700 -0.078 0.000 1.038 50 T CA 1.264 63.320 62.100 -0.073 0.000 1.144 50 T CB 0.071 68.918 68.868 -0.035 0.000 0.866 50 T HN 0.522 nan 8.240 nan 0.000 0.434 51 E N 0.348 120.523 120.200 -0.042 0.000 2.106 51 E HA -0.083 4.268 4.350 0.001 0.000 0.192 51 E C 2.150 178.736 176.600 -0.024 0.000 0.984 51 E CA 0.684 57.066 56.400 -0.030 0.000 0.806 51 E CB -0.191 29.501 29.700 -0.013 0.000 0.750 51 E HN 0.189 nan 8.360 nan 0.000 0.458 52 L N 1.825 123.045 121.223 -0.005 0.000 2.046 52 L HA -0.175 4.165 4.340 0.001 0.000 0.208 52 L C 2.211 179.086 176.870 0.008 0.000 1.077 52 L CA 1.825 56.704 54.840 0.064 0.000 0.747 52 L CB -0.348 41.796 42.059 0.141 0.000 0.896 52 L HN -0.090 nan 8.230 nan 0.000 0.432 53 K N -0.483 119.732 120.400 -0.308 0.000 2.103 53 K HA -0.215 4.105 4.320 0.001 0.000 0.207 53 K C 1.902 178.317 176.600 -0.308 0.000 1.048 53 K CA 1.812 57.593 56.287 -0.844 0.000 0.930 53 K CB -0.058 31.834 32.500 -1.012 0.000 0.716 53 K HN 0.497 nan 8.250 nan 0.000 0.444 54 E N 0.286 120.389 120.200 -0.162 0.000 2.110 54 E HA -0.177 4.173 4.350 0.001 0.000 0.193 54 E C 1.954 178.541 176.600 -0.022 0.000 0.988 54 E CA 1.169 57.523 56.400 -0.078 0.000 0.804 54 E CB 0.098 29.764 29.700 -0.056 0.000 0.745 54 E HN 0.280 nan 8.360 nan 0.000 0.458 55 K N 0.146 120.557 120.400 0.019 0.000 2.057 55 K HA -0.131 4.189 4.320 0.001 0.000 0.206 55 K C 2.010 178.689 176.600 0.132 0.000 1.050 55 K CA 0.950 57.277 56.287 0.067 0.000 0.935 55 K CB -0.207 32.346 32.500 0.087 0.000 0.715 55 K HN 0.066 nan 8.250 nan 0.000 0.439 56 F N 2.575 122.534 119.950 0.015 0.000 2.186 56 F HA -0.198 4.329 4.527 0.000 0.000 0.299 56 F C 2.572 178.394 175.800 0.037 0.000 1.090 56 F CA 1.466 59.514 58.000 0.079 0.000 1.307 56 F CB -0.290 38.862 39.000 0.254 0.000 1.019 56 F HN -0.020 nan 8.300 nan 0.000 0.489 57 Q N 0.793 120.583 119.800 -0.016 0.000 2.096 57 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 57 Q C 2.470 178.401 176.000 -0.115 0.000 0.982 57 Q CA 2.038 57.781 55.803 -0.100 0.000 0.850 57 Q CB -0.514 28.188 28.738 -0.060 0.000 0.901 57 Q HN 0.418 nan 8.270 nan 0.000 0.422 58 R N -0.747 119.711 120.500 -0.070 0.000 2.092 58 R HA -0.091 4.249 4.340 0.001 0.000 0.231 58 R C 2.175 178.424 176.300 -0.086 0.000 1.119 58 R CA 1.532 57.595 56.100 -0.062 0.000 0.970 58 R CB -0.193 30.089 30.300 -0.031 0.000 0.864 58 R HN 0.390 nan 8.270 nan 0.000 0.440 59 M N -0.217 119.322 119.600 -0.100 0.000 2.080 59 M HA -0.247 4.233 4.480 0.001 0.000 0.260 59 M C 2.573 178.750 176.300 -0.204 0.000 1.068 59 M CA 1.701 56.925 55.300 -0.125 0.000 1.109 59 M CB -0.325 32.220 32.600 -0.092 0.000 1.342 59 M HN 0.285 nan 8.290 nan 0.000 0.405 60 C N 0.466 119.561 119.300 -0.342 0.000 2.425 60 C HA -0.137 4.324 4.460 0.001 0.000 0.277 60 C C 2.196 177.088 174.990 -0.163 0.000 1.280 60 C CA 0.790 59.630 59.018 -0.296 0.000 1.744 60 C CB -1.067 26.457 27.740 -0.360 0.000 1.989 60 C HN 0.535 nan 8.230 nan 0.000 0.491 61 D N 0.707 121.028 120.400 -0.132 0.000 2.178 61 D HA -0.084 4.556 4.640 0.001 0.000 0.202 61 D C 2.011 178.267 176.300 -0.073 0.000 0.974 61 D CA 1.108 55.056 54.000 -0.086 0.000 0.841 61 D CB -0.291 40.468 40.800 -0.068 0.000 0.953 61 D HN 0.554 nan 8.370 nan 0.000 0.478 62 K N 0.197 120.552 120.400 -0.076 0.000 2.393 62 K HA 0.051 4.371 4.320 0.001 0.000 0.193 62 K C 1.987 178.549 176.600 -0.063 0.000 1.026 62 K CA 0.243 56.494 56.287 -0.060 0.000 1.064 62 K CB 0.350 32.819 32.500 -0.051 0.000 0.833 62 K HN 0.018 nan 8.250 nan 0.000 0.521 63 S N 1.091 116.743 115.700 -0.080 0.000 2.399 63 S HA -0.160 4.310 4.470 0.001 0.000 0.231 63 S C 1.203 175.765 174.600 -0.064 0.000 1.022 63 S CA 0.809 58.963 58.200 -0.077 0.000 0.983 63 S CB -0.267 62.871 63.200 -0.103 0.000 0.803 63 S HN 0.259 nan 8.310 nan 0.000 0.480 64 M N -0.673 118.890 119.600 -0.061 0.000 2.818 64 M HA -0.110 4.370 4.480 0.001 0.000 0.204 64 M C -0.655 175.612 176.300 -0.055 0.000 0.552 64 M CA 0.538 55.807 55.300 -0.051 0.000 0.687 64 M CB -2.633 29.943 32.600 -0.039 0.000 2.512 64 M HN 0.482 nan 8.290 nan 0.000 0.563 65 I N -0.190 120.337 120.570 -0.071 0.000 2.354 65 I HA 0.172 4.343 4.170 0.001 0.000 0.292 65 I C 1.400 177.461 176.117 -0.094 0.000 0.989 65 I CA -0.414 60.836 61.300 -0.084 0.000 1.188 65 I CB 1.621 39.560 38.000 -0.102 0.000 1.342 65 I HN 0.145 nan 8.210 nan 0.000 0.457 66 K N 5.530 125.870 120.400 -0.099 0.000 2.166 66 K HA 0.157 4.478 4.320 0.001 0.000 0.201 66 K C 0.247 176.763 176.600 -0.139 0.000 1.052 66 K CA 0.661 56.887 56.287 -0.103 0.000 0.969 66 K CB 0.376 32.820 32.500 -0.093 0.000 0.761 66 K HN 0.607 nan 8.250 nan 0.000 0.459 67 R N -0.103 120.286 120.500 -0.185 0.000 2.690 67 R HA 0.430 4.770 4.340 0.001 0.000 0.269 67 R C -1.389 174.724 176.300 -0.311 0.000 1.037 67 R CA -0.921 55.019 56.100 -0.267 0.000 0.877 67 R CB 1.445 31.554 30.300 -0.319 0.000 1.255 67 R HN -0.146 nan 8.270 nan 0.000 0.467 68 R N 0.619 120.890 120.500 -0.381 0.000 2.837 68 R HA 0.444 4.784 4.340 0.001 0.000 0.271 68 R C -1.395 174.618 176.300 -0.479 0.000 0.993 68 R CA -0.924 54.996 56.100 -0.299 0.000 0.931 68 R CB 2.043 32.230 30.300 -0.188 0.000 1.206 68 R HN 0.518 nan 8.270 nan 0.000 0.474 69 Y N 1.512 121.824 120.300 0.020 0.000 2.328 69 Y HA 0.451 5.002 4.550 0.001 0.000 0.337 69 Y C 0.114 176.052 175.900 0.063 0.000 0.966 69 Y CA -0.515 57.615 58.100 0.050 0.000 1.136 69 Y CB 1.516 40.042 38.460 0.110 0.000 1.170 69 Y HN 0.166 nan 8.280 nan 0.000 0.470 70 M N 3.369 123.059 119.600 0.150 0.000 2.326 70 M HA 0.192 4.672 4.480 0.001 0.000 0.306 70 M C 0.136 176.534 176.300 0.162 0.000 1.054 70 M CA -0.892 54.499 55.300 0.152 0.000 0.922 70 M CB 1.793 34.457 32.600 0.107 0.000 1.632 70 M HN 0.831 nan 8.290 nan 0.000 0.436 71 Y N 3.620 123.973 120.300 0.087 0.000 2.181 71 Y HA 0.036 4.586 4.550 0.001 0.000 0.288 71 Y C 0.299 176.225 175.900 0.043 0.000 1.146 71 Y CA 1.380 59.521 58.100 0.068 0.000 1.164 71 Y CB 0.214 38.713 38.460 0.064 0.000 0.982 71 Y HN 0.546 nan 8.280 nan 0.000 0.515 72 L N 2.486 123.743 121.223 0.056 0.000 2.455 72 L HA 0.148 4.488 4.340 0.001 0.000 0.272 72 L C 0.582 177.400 176.870 -0.087 0.000 1.174 72 L CA 0.291 55.076 54.840 -0.092 0.000 0.869 72 L CB 0.407 42.419 42.059 -0.079 0.000 1.130 72 L HN 0.279 nan 8.230 nan 0.000 0.474 73 T N -2.150 112.332 114.554 -0.119 0.000 2.927 73 T HA 0.210 4.560 4.350 0.001 0.000 0.286 73 T C 0.701 175.439 174.700 0.063 0.000 1.040 73 T CA -0.796 61.286 62.100 -0.030 0.000 1.010 73 T CB 1.786 70.609 68.868 -0.076 0.000 1.177 73 T HN 0.663 nan 8.240 nan 0.000 0.546 74 E N 0.065 120.364 120.200 0.164 0.000 2.077 74 E HA -0.215 4.135 4.350 0.001 0.000 0.193 74 E C 1.774 178.407 176.600 0.056 0.000 0.989 74 E CA 1.256 57.775 56.400 0.198 0.000 0.800 74 E CB -0.036 29.829 29.700 0.276 0.000 0.746 74 E HN 0.763 nan 8.360 nan 0.000 0.452 75 E N 0.237 120.452 120.200 0.025 0.000 2.051 75 E HA -0.185 4.165 4.350 0.001 0.000 0.192 75 E C 2.238 178.823 176.600 -0.025 0.000 0.991 75 E CA 1.200 57.597 56.400 -0.004 0.000 0.799 75 E CB -0.069 29.623 29.700 -0.012 0.000 0.748 75 E HN 0.376 nan 8.360 nan 0.000 0.449 76 I N 0.839 121.377 120.570 -0.054 0.000 2.226 76 I HA -0.293 3.877 4.170 0.001 0.000 0.245 76 I C 2.366 178.452 176.117 -0.053 0.000 1.100 76 I CA 0.839 62.100 61.300 -0.064 0.000 1.374 76 I CB -0.142 37.783 38.000 -0.125 0.000 1.057 76 I HN 0.134 nan 8.210 nan 0.000 0.413 77 L N 0.589 121.769 121.223 -0.072 0.000 2.141 77 L HA -0.199 4.142 4.340 0.001 0.000 0.209 77 L C 2.622 179.460 176.870 -0.053 0.000 1.094 77 L CA 0.996 55.782 54.840 -0.092 0.000 0.763 77 L CB -0.671 41.296 42.059 -0.153 0.000 0.908 77 L HN 0.236 nan 8.230 nan 0.000 0.437 78 K N 1.219 121.597 120.400 -0.037 0.000 2.147 78 K HA -0.192 4.129 4.320 0.001 0.000 0.205 78 K C 1.467 178.056 176.600 -0.018 0.000 1.049 78 K CA 1.575 57.846 56.287 -0.027 0.000 0.936 78 K CB 0.052 32.542 32.500 -0.016 0.000 0.722 78 K HN 0.465 nan 8.250 nan 0.000 0.446 79 E N 0.099 120.291 120.200 -0.015 0.000 2.478 79 E HA 0.024 4.374 4.350 0.001 0.000 0.194 79 E C -0.061 176.538 176.600 -0.002 0.000 1.045 79 E CA 0.061 56.457 56.400 -0.006 0.000 0.868 79 E CB 0.215 29.913 29.700 -0.002 0.000 0.885 79 E HN 0.218 nan 8.360 nan 0.000 0.505 80 N N 1.341 120.037 118.700 -0.005 0.000 2.844 80 N HA 0.093 4.834 4.740 0.001 0.000 0.268 80 N C -2.208 173.306 175.510 0.006 0.000 1.574 80 N CA -0.990 52.063 53.050 0.004 0.000 0.838 80 N CB 1.380 39.874 38.487 0.012 0.000 1.177 80 N HN 0.023 nan 8.380 nan 0.000 0.495 81 P HA -0.151 nan 4.420 nan 0.000 0.220 81 P C 1.053 178.359 177.300 0.011 0.000 1.148 81 P CA 1.279 64.379 63.100 -0.000 0.000 0.803 81 P CB 0.260 31.956 31.700 -0.007 0.000 0.782 82 N N 0.428 119.135 118.700 0.013 0.000 2.223 82 N HA -0.102 4.638 4.740 0.001 0.000 0.185 82 N C 1.503 177.031 175.510 0.029 0.000 1.016 82 N CA 1.260 54.317 53.050 0.013 0.000 0.863 82 N CB -1.700 36.791 38.487 0.008 0.000 0.983 82 N HN 0.075 nan 8.380 nan 0.000 0.429 83 V N 0.162 120.109 119.914 0.056 0.000 2.788 83 V HA -0.070 4.050 4.120 0.001 0.000 0.251 83 V C 2.216 178.433 176.094 0.205 0.000 1.068 83 V CA 0.845 63.217 62.300 0.120 0.000 1.090 83 V CB -0.454 31.439 31.823 0.117 0.000 0.710 83 V HN 0.418 nan 8.190 nan 0.000 0.467 84 C N -0.563 118.825 119.300 0.147 0.000 2.481 84 C HA 0.066 4.527 4.460 0.001 0.000 0.275 84 C C 1.300 176.305 174.990 0.025 0.000 1.419 84 C CA -0.443 58.666 59.018 0.153 0.000 1.773 84 C CB -0.899 26.871 27.740 0.049 0.000 1.862 84 C HN 0.506 nan 8.230 nan 0.000 0.530 85 E N -0.177 120.033 120.200 0.016 0.000 2.392 85 E HA -0.005 4.346 4.350 0.001 0.000 0.259 85 E C 0.413 177.015 176.600 0.004 0.000 1.108 85 E CA -0.141 56.259 56.400 0.000 0.000 0.916 85 E CB 0.425 30.127 29.700 0.002 0.000 0.989 85 E HN 0.466 nan 8.360 nan 0.000 0.432 86 Y N 1.639 121.890 120.300 -0.081 0.000 2.145 86 Y HA -0.111 4.439 4.550 0.001 0.000 0.286 86 Y C 0.681 176.545 175.900 -0.059 0.000 1.145 86 Y CA 1.537 59.588 58.100 -0.082 0.000 1.148 86 Y CB 0.465 38.884 38.460 -0.068 0.000 0.981 86 Y HN 0.263 nan 8.280 nan 0.000 0.507 87 M N 0.850 120.312 119.600 -0.231 0.000 2.037 87 M HA 0.499 4.979 4.480 0.001 0.000 0.255 87 M C -1.275 174.960 176.300 -0.110 0.000 0.914 87 M CA -0.407 54.722 55.300 -0.285 0.000 0.986 87 M CB 0.830 33.255 32.600 -0.291 0.000 1.947 87 M HN 0.207 nan 8.290 nan 0.000 0.419 88 A N 3.950 126.717 122.820 -0.088 0.000 2.475 88 A HA 1.007 5.327 4.320 0.001 0.000 0.301 88 A C -2.782 174.777 177.584 -0.042 0.000 1.059 88 A CA -1.480 50.530 52.037 -0.045 0.000 0.710 88 A CB 1.430 20.417 19.000 -0.022 0.000 1.288 88 A HN 0.404 nan 8.150 nan 0.000 0.408 89 P HA 0.095 nan 4.420 nan 0.000 0.261 89 P C 0.444 177.734 177.300 -0.017 0.000 1.203 89 P CA 0.856 63.941 63.100 -0.026 0.000 0.767 89 P CB 0.601 32.289 31.700 -0.020 0.000 0.785 90 S N 1.131 116.821 115.700 -0.017 0.000 2.631 90 S HA 0.016 4.487 4.470 0.001 0.000 0.248 90 S C 0.990 175.588 174.600 -0.003 0.000 0.949 90 S CA -0.328 57.870 58.200 -0.004 0.000 1.470 90 S CB -0.908 62.295 63.200 0.006 0.000 1.248 90 S HN 0.220 nan 8.310 nan 0.000 0.662 91 L N 2.964 124.177 121.223 -0.015 0.000 2.083 91 L HA 0.045 4.385 4.340 0.001 0.000 0.209 91 L C 1.621 178.482 176.870 -0.015 0.000 1.083 91 L CA 2.231 57.060 54.840 -0.019 0.000 0.752 91 L CB -0.671 41.370 42.059 -0.031 0.000 0.899 91 L HN 0.154 nan 8.230 nan 0.000 0.433 92 D N 0.047 120.439 120.400 -0.013 0.000 2.104 92 D HA -0.192 4.449 4.640 0.001 0.000 0.194 92 D C 2.230 178.531 176.300 0.000 0.000 0.994 92 D CA 1.650 55.644 54.000 -0.009 0.000 0.830 92 D CB -0.357 40.438 40.800 -0.008 0.000 0.959 92 D HN 0.503 nan 8.370 nan 0.000 0.452 93 A N 0.892 123.717 122.820 0.008 0.000 1.902 93 A HA -0.197 4.123 4.320 0.001 0.000 0.217 93 A C 2.191 179.792 177.584 0.029 0.000 1.181 93 A CA 1.461 53.511 52.037 0.022 0.000 0.623 93 A CB -0.446 18.570 19.000 0.026 0.000 0.818 93 A HN 0.131 nan 8.150 nan 0.000 0.443 94 R N -0.842 119.672 120.500 0.023 0.000 2.081 94 R HA -0.102 4.238 4.340 0.001 0.000 0.235 94 R C 2.481 178.779 176.300 -0.003 0.000 1.131 94 R CA 1.388 57.502 56.100 0.024 0.000 0.960 94 R CB -0.287 30.027 30.300 0.024 0.000 0.856 94 R HN 0.551 nan 8.270 nan 0.000 0.436 95 Q N 0.657 120.450 119.800 -0.013 0.000 2.084 95 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 95 Q C 1.540 177.527 176.000 -0.021 0.000 0.978 95 Q CA 1.359 57.146 55.803 -0.027 0.000 0.844 95 Q CB -0.177 28.541 28.738 -0.034 0.000 0.898 95 Q HN 0.345 nan 8.270 nan 0.000 0.426 96 D N 0.171 120.568 120.400 -0.005 0.000 2.182 96 D HA -0.137 4.504 4.640 0.001 0.000 0.201 96 D C 1.930 178.232 176.300 0.002 0.000 0.986 96 D CA 1.108 55.111 54.000 0.006 0.000 0.847 96 D CB -0.114 40.699 40.800 0.021 0.000 0.942 96 D HN 0.260 nan 8.370 nan 0.000 0.467 97 M N 0.004 119.599 119.600 -0.007 0.000 2.098 97 M HA -0.116 4.364 4.480 0.001 0.000 0.262 97 M C 2.381 178.548 176.300 -0.222 0.000 1.072 97 M CA 1.079 56.336 55.300 -0.071 0.000 1.133 97 M CB -0.167 32.406 32.600 -0.045 0.000 1.344 97 M HN -0.010 nan 8.290 nan 0.000 0.414 98 V N -3.311 116.502 119.914 -0.167 0.000 2.871 98 V HA -0.020 4.100 4.120 0.001 0.000 0.256 98 V C 1.985 178.034 176.094 -0.075 0.000 1.082 98 V CA 0.772 62.975 62.300 -0.161 0.000 1.105 98 V CB -0.981 30.784 31.823 -0.096 0.000 0.713 98 V HN 0.280 nan 8.190 nan 0.000 0.473 99 V N 0.256 120.147 119.914 -0.039 0.000 2.594 99 V HA -0.141 3.979 4.120 0.001 0.000 0.253 99 V C 2.481 178.580 176.094 0.009 0.000 1.069 99 V CA 2.005 64.308 62.300 0.004 0.000 1.082 99 V CB -0.095 31.732 31.823 0.007 0.000 0.680 99 V HN 0.509 nan 8.190 nan 0.000 0.469 100 V N -0.602 119.302 119.914 -0.017 0.000 2.575 100 V HA -0.028 4.092 4.120 0.001 0.000 0.242 100 V C 2.385 178.465 176.094 -0.023 0.000 1.045 100 V CA 1.370 63.669 62.300 -0.002 0.000 1.065 100 V CB -0.067 31.765 31.823 0.015 0.000 0.717 100 V HN 0.522 nan 8.190 nan 0.000 0.467 101 E N 0.697 120.837 120.200 -0.100 0.000 2.106 101 E HA -0.143 4.208 4.350 0.001 0.000 0.192 101 E C 2.026 178.593 176.600 -0.056 0.000 0.984 101 E CA 1.359 57.687 56.400 -0.119 0.000 0.806 101 E CB -0.338 29.119 29.700 -0.405 0.000 0.750 101 E HN 0.290 nan 8.360 nan 0.000 0.458 102 V N 1.624 121.509 119.914 -0.049 0.000 2.233 102 V HA -0.200 3.920 4.120 0.001 0.000 0.247 102 V C -0.803 175.298 176.094 0.011 0.000 1.050 102 V CA 2.474 64.772 62.300 -0.003 0.000 1.010 102 V CB -1.457 30.380 31.823 0.024 0.000 0.637 102 V HN 0.339 nan 8.190 nan 0.000 0.444 103 P HA -0.138 nan 4.420 nan 0.000 0.219 103 P C 1.650 178.956 177.300 0.010 0.000 1.150 103 P CA 1.315 64.422 63.100 0.012 0.000 0.814 103 P CB -0.147 31.564 31.700 0.018 0.000 0.787 104 R N -0.234 120.276 120.500 0.016 0.000 2.073 104 R HA -0.127 4.213 4.340 0.001 0.000 0.234 104 R C 2.150 178.467 176.300 0.028 0.000 1.134 104 R CA 1.321 57.436 56.100 0.025 0.000 0.952 104 R CB -1.009 29.316 30.300 0.041 0.000 0.850 104 R HN 0.100 nan 8.270 nan 0.000 0.433 105 L N 0.376 121.619 121.223 0.034 0.000 2.093 105 L HA 0.047 4.387 4.340 0.001 0.000 0.208 105 L C 2.166 179.052 176.870 0.027 0.000 1.085 105 L CA 2.135 57.000 54.840 0.042 0.000 0.755 105 L CB -0.804 41.290 42.059 0.058 0.000 0.904 105 L HN 0.295 nan 8.230 nan 0.000 0.435 106 G N -0.811 108.000 108.800 0.018 0.000 2.422 106 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 106 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 106 G C 1.703 176.600 174.900 -0.005 0.000 1.146 106 G CA 0.833 45.937 45.100 0.005 0.000 0.769 106 G HN 0.421 nan 8.290 nan 0.000 0.547 107 K N 0.455 120.853 120.400 -0.003 0.000 2.057 107 K HA -0.091 4.229 4.320 0.001 0.000 0.207 107 K C 2.309 178.905 176.600 -0.006 0.000 1.049 107 K CA 1.372 57.655 56.287 -0.007 0.000 0.931 107 K CB -0.201 32.296 32.500 -0.006 0.000 0.714 107 K HN 0.389 nan 8.250 nan 0.000 0.440 108 E N -0.059 120.141 120.200 -0.000 0.000 2.038 108 E HA -0.214 4.136 4.350 0.001 0.000 0.195 108 E C 1.975 178.564 176.600 -0.019 0.000 1.000 108 E CA 1.247 57.645 56.400 -0.003 0.000 0.803 108 E CB -0.138 29.565 29.700 0.006 0.000 0.750 108 E HN 0.443 nan 8.360 nan 0.000 0.448 109 A N 1.386 124.190 122.820 -0.027 0.000 1.877 109 A HA -0.145 4.176 4.320 0.001 0.000 0.216 109 A C 2.388 179.942 177.584 -0.049 0.000 1.186 109 A CA 1.862 53.865 52.037 -0.057 0.000 0.620 109 A CB -0.690 18.270 19.000 -0.067 0.000 0.822 109 A HN 0.317 nan 8.150 nan 0.000 0.443 110 A N -0.605 122.195 122.820 -0.033 0.000 1.902 110 A HA -0.027 4.294 4.320 0.001 0.000 0.217 110 A C 2.232 179.811 177.584 -0.008 0.000 1.181 110 A CA 1.838 53.859 52.037 -0.027 0.000 0.623 110 A CB -0.991 17.995 19.000 -0.023 0.000 0.818 110 A HN 0.412 nan 8.150 nan 0.000 0.443 111 V N 0.130 120.041 119.914 -0.005 0.000 2.332 111 V HA -0.298 3.822 4.120 0.001 0.000 0.248 111 V C 2.470 178.570 176.094 0.010 0.000 1.055 111 V CA 2.418 64.722 62.300 0.008 0.000 1.038 111 V CB -0.668 31.157 31.823 0.002 0.000 0.651 111 V HN 0.559 nan 8.190 nan 0.000 0.450 112 K N 0.099 120.494 120.400 -0.008 0.000 2.057 112 K HA -0.133 4.187 4.320 0.001 0.000 0.207 112 K C 2.305 178.905 176.600 -0.000 0.000 1.049 112 K CA 1.506 57.785 56.287 -0.013 0.000 0.931 112 K CB -0.408 32.068 32.500 -0.040 0.000 0.714 112 K HN 0.483 nan 8.250 nan 0.000 0.440 113 A N 1.294 124.109 122.820 -0.009 0.000 1.898 113 A HA -0.120 4.201 4.320 0.001 0.000 0.216 113 A C 2.093 179.727 177.584 0.084 0.000 1.181 113 A CA 1.213 53.252 52.037 0.004 0.000 0.620 113 A CB -0.517 18.457 19.000 -0.043 0.000 0.819 113 A HN 0.173 nan 8.150 nan 0.000 0.442 114 I N -0.519 120.115 120.570 0.107 0.000 2.315 114 I HA -0.236 3.935 4.170 0.001 0.000 0.248 114 I C 2.491 178.721 176.117 0.189 0.000 1.117 114 I CA 1.697 63.135 61.300 0.230 0.000 1.404 114 I CB -0.184 37.926 38.000 0.184 0.000 1.071 114 I HN 0.378 nan 8.210 nan 0.000 0.419 115 K N 1.248 121.705 120.400 0.095 0.000 2.057 115 K HA -0.263 4.057 4.320 0.001 0.000 0.207 115 K C 2.114 178.752 176.600 0.062 0.000 1.049 115 K CA 1.772 58.092 56.287 0.054 0.000 0.931 115 K CB -0.090 32.425 32.500 0.025 0.000 0.714 115 K HN 0.296 nan 8.250 nan 0.000 0.440 116 E N -0.321 119.926 120.200 0.079 0.000 2.051 116 E HA -0.236 4.115 4.350 0.001 0.000 0.192 116 E C 1.805 178.490 176.600 0.142 0.000 0.991 116 E CA 1.379 57.826 56.400 0.077 0.000 0.799 116 E CB -0.314 29.420 29.700 0.057 0.000 0.748 116 E HN 0.481 nan 8.360 nan 0.000 0.449 117 W N 0.723 122.006 121.300 -0.028 0.000 2.318 117 W HA -0.160 4.500 4.660 0.001 0.000 0.313 117 W C 1.585 178.091 176.519 -0.021 0.000 1.221 117 W CA 2.950 60.281 57.345 -0.024 0.000 1.266 117 W CB -0.643 28.805 29.460 -0.020 0.000 1.150 117 W HN 0.383 nan 8.180 nan 0.000 0.496 118 G N -0.777 107.986 108.800 -0.062 0.000 2.176 118 G HA2 -0.243 3.717 3.960 0.001 0.000 0.253 118 G HA3 -0.243 3.717 3.960 0.001 0.000 0.253 118 G C 0.374 175.021 174.900 -0.421 0.000 0.979 118 G CA 0.369 45.343 45.100 -0.209 0.000 0.641 118 G HN 0.385 nan 8.290 nan 0.000 0.530 119 Q N 0.345 119.626 119.800 -0.866 0.000 2.193 119 Q HA 0.533 4.874 4.340 0.001 0.000 0.246 119 Q C -2.323 173.310 176.000 -0.613 0.000 0.959 119 Q CA -1.881 53.325 55.803 -0.994 0.000 0.904 119 Q CB 0.869 28.449 28.738 -1.929 0.000 1.238 119 Q HN 0.189 nan 8.270 nan 0.000 0.469 120 P HA -0.012 nan 4.420 nan 0.000 0.265 120 P C 0.286 177.575 177.300 -0.020 0.000 1.193 120 P CA 0.222 63.234 63.100 -0.147 0.000 0.765 120 P CB 0.395 32.038 31.700 -0.094 0.000 0.823 121 K N 0.861 121.297 120.400 0.060 0.000 2.362 121 K HA -0.090 4.230 4.320 0.001 0.000 0.200 121 K C 1.367 178.031 176.600 0.107 0.000 1.046 121 K CA 1.411 57.787 56.287 0.149 0.000 0.952 121 K CB -0.461 32.090 32.500 0.085 0.000 0.753 121 K HN 0.380 nan 8.250 nan 0.000 0.466 122 S N 0.892 116.626 115.700 0.057 0.000 2.507 122 S HA -0.004 4.466 4.470 0.001 0.000 0.235 122 S C 1.508 176.165 174.600 0.096 0.000 0.988 122 S CA 0.335 58.559 58.200 0.040 0.000 0.944 122 S CB -0.029 63.188 63.200 0.027 0.000 0.762 122 S HN 0.256 nan 8.310 nan 0.000 0.526 123 K N 0.576 121.071 120.400 0.159 0.000 2.404 123 K HA 0.326 4.646 4.320 0.001 0.000 0.194 123 K C 0.013 176.793 176.600 0.300 0.000 1.023 123 K CA -0.040 56.385 56.287 0.230 0.000 1.094 123 K CB 0.032 32.674 32.500 0.237 0.000 0.841 123 K HN 0.497 nan 8.250 nan 0.000 0.523 124 I N 2.336 123.051 120.570 0.243 0.000 2.436 124 I HA -0.062 4.108 4.170 0.001 0.000 0.289 124 I C 1.564 177.737 176.117 0.092 0.000 1.083 124 I CA 0.124 61.507 61.300 0.137 0.000 1.372 124 I CB 1.212 39.257 38.000 0.076 0.000 1.408 124 I HN 0.096 nan 8.210 nan 0.000 0.516 125 T N 1.690 116.319 114.554 0.124 0.000 3.015 125 T HA 0.179 4.530 4.350 0.001 0.000 0.250 125 T C 0.650 175.299 174.700 -0.086 0.000 1.057 125 T CA 0.329 62.477 62.100 0.080 0.000 1.066 125 T CB 0.108 69.083 68.868 0.178 0.000 0.959 125 T HN 0.469 nan 8.240 nan 0.000 0.488 126 H N -0.039 119.070 119.070 0.065 0.000 2.851 126 H HA 0.672 5.228 4.556 0.001 0.000 0.372 126 H C -1.778 173.590 175.328 0.066 0.000 1.158 126 H CA -1.023 55.092 56.048 0.112 0.000 1.159 126 H CB 2.597 32.425 29.762 0.110 0.000 1.757 126 H HN 0.097 nan 8.280 nan 0.000 0.546 127 L N 3.407 124.767 121.223 0.228 0.000 2.406 127 L HA 0.475 4.816 4.340 0.001 0.000 0.272 127 L C -1.469 175.517 176.870 0.194 0.000 0.980 127 L CA -0.360 54.557 54.840 0.128 0.000 0.831 127 L CB 1.194 43.282 42.059 0.048 0.000 1.253 127 L HN 0.518 nan 8.230 nan 0.000 0.406 128 I N 5.797 126.429 120.570 0.103 0.000 2.362 128 I HA 0.521 4.691 4.170 0.001 0.000 0.289 128 I C -0.780 175.344 176.117 0.012 0.000 0.994 128 I CA -0.832 60.519 61.300 0.085 0.000 1.158 128 I CB 1.817 39.819 38.000 0.004 0.000 1.315 128 I HN 0.291 nan 8.210 nan 0.000 0.451 129 V N 5.619 125.524 119.914 -0.014 0.000 2.555 129 V HA 0.415 4.536 4.120 0.001 0.000 0.302 129 V C -0.625 175.407 176.094 -0.103 0.000 1.038 129 V CA -0.582 61.680 62.300 -0.063 0.000 0.887 129 V CB 2.028 33.800 31.823 -0.086 0.000 0.991 129 V HN 0.882 nan 8.190 nan 0.000 0.434 130 C N 4.002 123.253 119.300 -0.082 0.000 2.431 130 C HA 0.867 5.328 4.460 0.001 0.000 0.321 130 C C -0.223 174.738 174.990 -0.049 0.000 1.202 130 C CA 0.063 59.033 59.018 -0.081 0.000 1.398 130 C CB 0.755 28.464 27.740 -0.052 0.000 2.047 130 C HN 1.068 nan 8.230 nan 0.000 0.465 131 T N 2.805 117.342 114.554 -0.028 0.000 2.932 131 T HA 0.482 4.832 4.350 0.001 0.000 0.318 131 T C 0.263 175.022 174.700 0.099 0.000 1.265 131 T CA -0.100 62.027 62.100 0.045 0.000 1.036 131 T CB 1.726 70.644 68.868 0.084 0.000 1.209 131 T HN 0.637 nan 8.240 nan 0.000 0.484 132 T N 2.245 116.845 114.554 0.077 0.000 3.134 132 T HA 0.252 4.602 4.350 0.001 0.000 0.260 132 T C 0.202 174.950 174.700 0.080 0.000 1.027 132 T CA -0.026 62.123 62.100 0.082 0.000 0.913 132 T CB 0.172 69.081 68.868 0.067 0.000 1.046 132 T HN 0.414 nan 8.240 nan 0.000 0.553 133 S N 2.412 118.165 115.700 0.088 0.000 2.543 133 S HA 0.589 5.059 4.470 0.001 0.000 0.299 133 S C 0.710 175.335 174.600 0.043 0.000 1.125 133 S CA -0.507 57.726 58.200 0.056 0.000 1.098 133 S CB 0.317 63.543 63.200 0.044 0.000 1.063 133 S HN 0.772 nan 8.310 nan 0.000 0.493 134 G N 1.420 110.214 108.800 -0.009 0.000 2.814 134 G HA2 -0.030 3.930 3.960 0.001 0.000 0.677 134 G HA3 -0.030 3.930 3.960 0.001 0.000 0.677 134 G C -0.608 174.161 174.900 -0.218 0.000 1.429 134 G CA -0.458 44.596 45.100 -0.077 0.000 0.868 134 G HN 1.575 nan 8.290 nan 0.000 0.553 135 V N -2.597 117.095 119.914 -0.369 0.000 3.114 135 V HA 0.992 5.113 4.120 0.001 0.000 0.308 135 V C -0.540 175.333 176.094 -0.370 0.000 1.168 135 V CA 0.009 61.812 62.300 -0.829 0.000 1.015 135 V CB 2.190 33.468 31.823 -0.909 0.000 1.050 135 V HN 1.593 nan 8.190 nan 0.000 0.433 136 D N 1.391 121.642 120.400 -0.249 0.000 2.653 136 D HA 0.613 5.254 4.640 0.001 0.000 0.258 136 D C -1.392 174.921 176.300 0.021 0.000 1.252 136 D CA -0.443 53.522 54.000 -0.058 0.000 0.777 136 D CB 2.209 43.015 40.800 0.011 0.000 1.339 136 D HN 0.834 nan 8.370 nan 0.000 0.422 137 M N 1.927 121.524 119.600 -0.005 0.000 2.259 137 M HA 0.465 4.945 4.480 0.001 0.000 0.304 137 M C -2.177 174.082 176.300 -0.068 0.000 1.019 137 M CA -1.595 53.696 55.300 -0.015 0.000 0.922 137 M CB 1.905 34.489 32.600 -0.027 0.000 1.600 137 M HN 0.256 nan 8.290 nan 0.000 0.433 138 P HA 0.098 nan 4.420 nan 0.000 0.267 138 P C 0.063 177.390 177.300 0.045 0.000 1.195 138 P CA -0.121 62.893 63.100 -0.145 0.000 0.773 138 P CB 0.326 31.701 31.700 -0.542 0.000 0.837 139 G N 0.078 108.957 108.800 0.132 0.000 2.535 139 G HA2 0.380 4.341 3.960 0.001 0.000 0.282 139 G HA3 0.380 4.341 3.960 0.001 0.000 0.282 139 G C 0.981 175.995 174.900 0.190 0.000 1.350 139 G CA -0.129 45.111 45.100 0.233 0.000 1.039 139 G HN 0.528 nan 8.290 nan 0.000 0.509 140 A N -0.420 122.490 122.820 0.149 0.000 2.070 140 A HA -0.056 4.264 4.320 0.001 0.000 0.220 140 A C 2.001 179.600 177.584 0.025 0.000 1.159 140 A CA 2.137 54.220 52.037 0.078 0.000 0.656 140 A CB -0.501 18.524 19.000 0.043 0.000 0.800 140 A HN 0.716 nan 8.150 nan 0.000 0.453 141 D N -1.135 119.263 120.400 -0.004 0.000 2.117 141 D HA -0.260 4.380 4.640 0.001 0.000 0.197 141 D C 1.812 178.136 176.300 0.040 0.000 0.987 141 D CA 1.653 55.651 54.000 -0.003 0.000 0.829 141 D CB -0.827 39.958 40.800 -0.026 0.000 0.961 141 D HN 0.581 nan 8.370 nan 0.000 0.460 142 Y N 1.535 121.819 120.300 -0.026 0.000 2.163 142 Y HA -0.186 4.364 4.550 0.001 0.000 0.288 142 Y C 2.520 178.412 175.900 -0.013 0.000 1.136 142 Y CA 1.872 59.961 58.100 -0.019 0.000 1.147 142 Y CB -0.178 38.277 38.460 -0.007 0.000 0.987 142 Y HN -0.168 nan 8.280 nan 0.000 0.509 143 Q N 0.469 120.305 119.800 0.061 0.000 2.084 143 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 143 Q C 2.433 178.365 176.000 -0.114 0.000 0.978 143 Q CA 1.826 57.601 55.803 -0.046 0.000 0.844 143 Q CB -0.676 28.099 28.738 0.061 0.000 0.898 143 Q HN 0.567 nan 8.270 nan 0.000 0.426 144 L N 0.285 121.465 121.223 -0.071 0.000 2.156 144 L HA -0.121 4.220 4.340 0.001 0.000 0.208 144 L C 2.359 179.166 176.870 -0.105 0.000 1.095 144 L CA 1.022 55.819 54.840 -0.071 0.000 0.770 144 L CB -0.420 41.614 42.059 -0.043 0.000 0.914 144 L HN 0.192 nan 8.230 nan 0.000 0.439 145 T N -0.576 113.891 114.554 -0.145 0.000 2.746 145 T HA -0.256 4.095 4.350 0.001 0.000 0.267 145 T C 1.915 176.490 174.700 -0.208 0.000 1.039 145 T CA 1.536 63.536 62.100 -0.167 0.000 1.142 145 T CB -0.058 68.702 68.868 -0.181 0.000 0.866 145 T HN 0.263 nan 8.240 nan 0.000 0.444 146 K N 0.699 120.912 120.400 -0.311 0.000 2.001 146 K HA 0.016 4.337 4.320 0.001 0.000 0.208 146 K C 2.310 178.819 176.600 -0.152 0.000 1.048 146 K CA 1.007 57.131 56.287 -0.270 0.000 0.932 146 K CB -0.302 31.965 32.500 -0.388 0.000 0.715 146 K HN 0.263 nan 8.250 nan 0.000 0.437 147 L N 0.986 122.134 121.223 -0.125 0.000 2.042 147 L HA -0.200 4.140 4.340 0.001 0.000 0.210 147 L C 2.315 179.151 176.870 -0.057 0.000 1.076 147 L CA 1.174 55.971 54.840 -0.071 0.000 0.749 147 L CB -0.300 41.729 42.059 -0.049 0.000 0.893 147 L HN 0.244 nan 8.230 nan 0.000 0.432 148 L N -0.667 120.518 121.223 -0.062 0.000 2.492 148 L HA 0.115 4.456 4.340 0.001 0.000 0.223 148 L C 1.327 178.168 176.870 -0.048 0.000 1.132 148 L CA 0.474 55.288 54.840 -0.044 0.000 0.850 148 L CB -0.432 41.605 42.059 -0.038 0.000 0.966 148 L HN 0.481 nan 8.230 nan 0.000 0.454 149 G N 1.026 109.784 108.800 -0.070 0.000 2.225 149 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 149 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 149 G C 0.185 175.037 174.900 -0.080 0.000 1.060 149 G CA -0.143 44.914 45.100 -0.072 0.000 0.833 149 G HN 0.210 nan 8.290 nan 0.000 0.498 150 L N -0.390 120.776 121.223 -0.096 0.000 2.476 150 L HA 0.373 4.713 4.340 0.001 0.000 0.264 150 L C 1.552 178.312 176.870 -0.182 0.000 1.224 150 L CA -0.862 53.911 54.840 -0.112 0.000 0.821 150 L CB 0.220 42.218 42.059 -0.103 0.000 1.101 150 L HN 0.124 nan 8.230 nan 0.000 0.488 151 R N 1.713 122.047 120.500 -0.277 0.000 2.679 151 R HA 0.042 4.382 4.340 0.001 0.000 0.268 151 R C -1.529 174.486 176.300 -0.475 0.000 1.044 151 R CA -1.345 54.444 56.100 -0.519 0.000 1.105 151 R CB -0.030 29.627 30.300 -1.070 0.000 0.989 151 R HN 0.374 nan 8.270 nan 0.000 0.447 152 P HA -0.088 nan 4.420 nan 0.000 0.223 152 P C 0.466 177.714 177.300 -0.086 0.000 1.151 152 P CA 1.270 64.278 63.100 -0.154 0.000 0.787 152 P CB -0.094 31.589 31.700 -0.028 0.000 0.788 153 Y N -2.417 117.872 120.300 -0.018 0.000 2.470 153 Y HA 0.393 4.943 4.550 0.001 0.000 0.284 153 Y C 0.706 176.574 175.900 -0.054 0.000 1.188 153 Y CA -1.410 56.672 58.100 -0.031 0.000 1.269 153 Y CB -1.188 37.257 38.460 -0.026 0.000 1.094 153 Y HN -0.327 nan 8.280 nan 0.000 0.518 154 V N 2.859 122.695 119.914 -0.129 0.000 2.673 154 V HA 0.002 4.123 4.120 0.001 0.000 0.303 154 V C 0.126 176.180 176.094 -0.066 0.000 1.046 154 V CA -0.460 61.786 62.300 -0.089 0.000 1.126 154 V CB 0.467 32.226 31.823 -0.107 0.000 0.934 154 V HN 0.446 nan 8.190 nan 0.000 0.487 155 K N 7.230 127.560 120.400 -0.117 0.000 2.284 155 K HA 0.411 4.732 4.320 0.001 0.000 0.287 155 K C -0.277 176.276 176.600 -0.078 0.000 1.081 155 K CA -0.119 56.087 56.287 -0.135 0.000 0.910 155 K CB 0.736 33.110 32.500 -0.210 0.000 1.088 155 K HN 0.632 nan 8.250 nan 0.000 0.478 156 R N 2.310 122.672 120.500 -0.229 0.000 2.474 156 R HA 0.327 4.667 4.340 0.001 0.000 0.295 156 R C -0.943 175.039 176.300 -0.530 0.000 0.980 156 R CA -0.708 55.274 56.100 -0.197 0.000 0.934 156 R CB 0.919 31.158 30.300 -0.103 0.000 1.101 156 R HN 0.446 nan 8.270 nan 0.000 0.469 157 Y N 1.894 122.191 120.300 -0.006 0.000 2.402 157 Y HA 0.278 4.829 4.550 0.001 0.000 0.325 157 Y C -0.315 175.547 175.900 -0.064 0.000 1.009 157 Y CA -0.876 57.214 58.100 -0.017 0.000 1.278 157 Y CB 1.564 40.022 38.460 -0.003 0.000 1.105 157 Y HN 0.380 nan 8.280 nan 0.000 0.476 158 M N 5.180 124.763 119.600 -0.029 0.000 2.055 158 M HA 0.493 4.974 4.480 0.001 0.000 0.347 158 M C -1.589 174.607 176.300 -0.173 0.000 1.123 158 M CA -0.557 54.645 55.300 -0.163 0.000 1.035 158 M CB 0.445 32.916 32.600 -0.216 0.000 1.484 158 M HN 0.370 nan 8.290 nan 0.000 0.428 159 M N 6.363 125.857 119.600 -0.178 0.000 2.152 159 M HA 0.292 4.772 4.480 0.001 0.000 0.354 159 M C -1.444 174.787 176.300 -0.115 0.000 1.173 159 M CA -0.031 55.217 55.300 -0.088 0.000 1.110 159 M CB -0.896 31.685 32.600 -0.030 0.000 1.366 159 M HN 0.587 nan 8.290 nan 0.000 0.415 160 Y N 0.939 121.243 120.300 0.007 0.000 2.419 160 Y HA 0.251 4.801 4.550 0.001 0.000 0.328 160 Y C 1.118 177.005 175.900 -0.021 0.000 1.162 160 Y CA -0.592 57.504 58.100 -0.008 0.000 1.174 160 Y CB 1.202 39.661 38.460 -0.002 0.000 1.228 160 Y HN 0.637 nan 8.280 nan 0.000 0.473 161 Q N 1.139 121.043 119.800 0.172 0.000 2.457 161 Q HA -0.282 4.058 4.340 0.001 0.000 0.283 161 Q C 0.144 176.140 176.000 -0.007 0.000 1.234 161 Q CA 0.903 56.741 55.803 0.059 0.000 0.877 161 Q CB -1.067 27.698 28.738 0.045 0.000 1.250 161 Q HN 0.856 nan 8.270 nan 0.000 0.481 162 Q N -1.373 118.371 119.800 -0.093 0.000 2.339 162 Q HA 0.381 4.722 4.340 0.001 0.000 0.205 162 Q C 0.941 176.608 176.000 -0.556 0.000 0.925 162 Q CA 0.633 56.255 55.803 -0.302 0.000 0.898 162 Q CB 0.824 29.346 28.738 -0.360 0.000 1.013 162 Q HN 0.661 nan 8.270 nan 0.000 0.504 166 A N 1.729 124.419 122.820 -0.216 0.000 2.204 166 A HA 0.137 4.458 4.320 0.001 0.000 0.220 166 A C 2.292 179.871 177.584 -0.008 0.000 1.165 166 A CA 2.015 54.022 52.037 -0.049 0.000 0.671 166 A CB -1.639 17.225 19.000 -0.226 0.000 0.792 166 A HN 0.803 nan 8.150 nan 0.000 0.473 167 G N -0.608 108.174 108.800 -0.030 0.000 2.422 167 G HA2 0.056 4.016 3.960 0.001 0.000 0.218 167 G HA3 0.056 4.016 3.960 0.001 0.000 0.218 167 G C 1.437 176.329 174.900 -0.013 0.000 1.140 167 G CA 1.106 46.198 45.100 -0.014 0.000 0.775 167 G HN 0.657 nan 8.290 nan 0.000 0.545 168 G N 0.406 109.206 108.800 0.000 0.000 2.402 168 G HA2 -0.111 3.849 3.960 0.001 0.000 0.216 168 G HA3 -0.111 3.849 3.960 0.001 0.000 0.216 168 G C 1.840 176.733 174.900 -0.011 0.000 1.162 168 G CA 1.661 46.746 45.100 -0.024 0.000 0.777 168 G HN 0.362 nan 8.290 nan 0.000 0.539 169 T N 1.381 115.975 114.554 0.067 0.000 2.720 169 T HA -0.181 4.169 4.350 0.001 0.000 0.268 169 T C 2.672 177.368 174.700 -0.006 0.000 1.037 169 T CA 1.899 64.035 62.100 0.061 0.000 1.144 169 T CB -0.531 68.450 68.868 0.188 0.000 0.864 169 T HN 0.351 nan 8.240 nan 0.000 0.444 170 V N 0.164 120.068 119.914 -0.015 0.000 2.515 170 V HA -0.011 4.109 4.120 0.001 0.000 0.250 170 V C 2.276 178.324 176.094 -0.077 0.000 1.058 170 V CA 1.266 63.536 62.300 -0.049 0.000 1.064 170 V CB -1.161 30.636 31.823 -0.044 0.000 0.675 170 V HN 0.414 nan 8.190 nan 0.000 0.461 171 L N 0.052 121.233 121.223 -0.071 0.000 2.056 171 L HA -0.086 4.254 4.340 0.001 0.000 0.207 171 L C 3.004 179.810 176.870 -0.107 0.000 1.078 171 L CA 2.236 57.024 54.840 -0.087 0.000 0.749 171 L CB -0.592 41.419 42.059 -0.081 0.000 0.901 171 L HN 0.321 nan 8.230 nan 0.000 0.433 172 R N 0.262 120.697 120.500 -0.109 0.000 2.091 172 R HA -0.225 4.116 4.340 0.001 0.000 0.238 172 R C 2.297 178.512 176.300 -0.141 0.000 1.136 172 R CA 1.584 57.603 56.100 -0.135 0.000 0.959 172 R CB -0.257 29.962 30.300 -0.136 0.000 0.856 172 R HN 0.197 nan 8.270 nan 0.000 0.437 173 L N 0.554 121.696 121.223 -0.136 0.000 2.005 173 L HA 0.050 4.390 4.340 0.001 0.000 0.207 173 L C 2.297 179.027 176.870 -0.233 0.000 1.072 173 L CA 2.181 56.912 54.840 -0.182 0.000 0.744 173 L CB -0.876 41.078 42.059 -0.175 0.000 0.895 173 L HN 0.244 nan 8.230 nan 0.000 0.433 174 A N -0.433 122.264 122.820 -0.206 0.000 1.978 174 A HA -0.289 4.032 4.320 0.001 0.000 0.220 174 A C 2.447 179.913 177.584 -0.197 0.000 1.170 174 A CA 2.038 53.944 52.037 -0.218 0.000 0.636 174 A CB -0.711 18.191 19.000 -0.164 0.000 0.810 174 A HN 0.559 nan 8.150 nan 0.000 0.448 175 K N -0.505 119.802 120.400 -0.155 0.000 2.032 175 K HA -0.225 4.096 4.320 0.001 0.000 0.209 175 K C 1.243 177.760 176.600 -0.139 0.000 1.048 175 K CA 1.860 58.071 56.287 -0.128 0.000 0.927 175 K CB -0.224 32.211 32.500 -0.108 0.000 0.712 175 K HN 0.383 nan 8.250 nan 0.000 0.441 176 D N 0.723 121.029 120.400 -0.157 0.000 2.149 176 D HA -0.099 4.541 4.640 0.001 0.000 0.201 176 D C 2.019 178.211 176.300 -0.181 0.000 0.972 176 D CA 0.807 54.720 54.000 -0.146 0.000 0.835 176 D CB -0.037 40.683 40.800 -0.134 0.000 0.966 176 D HN 0.250 nan 8.370 nan 0.000 0.476 177 L N 0.600 121.659 121.223 -0.273 0.000 2.046 177 L HA -0.129 4.211 4.340 0.001 0.000 0.208 177 L C 2.508 179.152 176.870 -0.377 0.000 1.077 177 L CA 1.213 55.811 54.840 -0.403 0.000 0.747 177 L CB -0.451 41.239 42.059 -0.616 0.000 0.896 177 L HN -0.021 nan 8.230 nan 0.000 0.432 178 A N -0.252 122.401 122.820 -0.278 0.000 1.929 178 A HA -0.158 4.162 4.320 0.001 0.000 0.216 178 A C 2.142 179.659 177.584 -0.112 0.000 1.176 178 A CA 1.227 53.151 52.037 -0.189 0.000 0.628 178 A CB -0.299 18.613 19.000 -0.146 0.000 0.816 178 A HN 0.405 nan 8.150 nan 0.000 0.444 179 E N -0.793 119.346 120.200 -0.101 0.000 2.216 179 E HA -0.106 4.244 4.350 0.001 0.000 0.192 179 E C 1.202 177.775 176.600 -0.045 0.000 0.988 179 E CA 0.806 57.171 56.400 -0.059 0.000 0.834 179 E CB -0.029 29.640 29.700 -0.052 0.000 0.772 179 E HN 0.580 nan 8.360 nan 0.000 0.479 180 N N 0.383 119.047 118.700 -0.059 0.000 2.280 180 N HA 0.012 4.752 4.740 0.001 0.000 0.192 180 N C -0.934 174.571 175.510 -0.008 0.000 1.109 180 N CA 0.101 53.133 53.050 -0.030 0.000 0.855 180 N CB 0.531 38.999 38.487 -0.032 0.000 0.974 180 N HN -0.058 nan 8.380 nan 0.000 0.482 181 N N 0.823 119.515 118.700 -0.014 0.000 2.540 181 N HA 0.050 4.791 4.740 0.001 0.000 0.275 181 N C -1.308 174.224 175.510 0.036 0.000 1.053 181 N CA -0.415 52.654 53.050 0.032 0.000 0.876 181 N CB 1.834 40.367 38.487 0.075 0.000 1.284 181 N HN 0.117 nan 8.380 nan 0.000 0.518 182 K N 0.593 121.018 120.400 0.041 0.000 2.472 182 K HA 0.106 4.426 4.320 0.001 0.000 0.280 182 K C 1.075 177.712 176.600 0.061 0.000 1.028 182 K CA 1.144 57.456 56.287 0.042 0.000 1.045 182 K CB 0.063 32.585 32.500 0.036 0.000 0.902 182 K HN 0.766 nan 8.250 nan 0.000 0.478 183 G N 2.110 110.947 108.800 0.062 0.000 2.179 183 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 183 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 183 G C 0.162 175.129 174.900 0.112 0.000 0.977 183 G CA 0.134 45.285 45.100 0.086 0.000 0.641 183 G HN 0.932 nan 8.290 nan 0.000 0.533 184 A N 0.288 123.169 122.820 0.100 0.000 2.462 184 A HA 0.649 4.970 4.320 0.001 0.000 0.243 184 A C 0.643 178.273 177.584 0.078 0.000 1.076 184 A CA 0.378 52.498 52.037 0.137 0.000 0.773 184 A CB 0.309 19.344 19.000 0.058 0.000 1.010 184 A HN 0.385 nan 8.150 nan 0.000 0.493 185 R N 1.883 122.446 120.500 0.105 0.000 2.483 185 R HA 0.421 4.761 4.340 0.001 0.000 0.303 185 R C -1.588 174.683 176.300 -0.049 0.000 0.987 185 R CA -0.551 55.533 56.100 -0.026 0.000 0.881 185 R CB 1.480 31.783 30.300 0.005 0.000 1.177 185 R HN 0.445 nan 8.270 nan 0.000 0.451 186 V N 4.592 124.424 119.914 -0.135 0.000 2.370 186 V HA 0.281 4.402 4.120 0.001 0.000 0.279 186 V C 0.096 176.093 176.094 -0.162 0.000 1.029 186 V CA -0.926 61.318 62.300 -0.093 0.000 0.870 186 V CB 1.488 33.229 31.823 -0.137 0.000 0.984 186 V HN 0.473 nan 8.190 nan 0.000 0.451 187 L N 7.288 128.446 121.223 -0.109 0.000 2.290 187 L HA 0.562 4.902 4.340 0.001 0.000 0.284 187 L C -0.278 176.546 176.870 -0.075 0.000 1.078 187 L CA 0.448 55.215 54.840 -0.122 0.000 0.815 187 L CB 1.330 43.337 42.059 -0.086 0.000 1.162 187 L HN 0.448 nan 8.230 nan 0.000 0.435 188 V N 6.034 125.893 119.914 -0.090 0.000 2.448 188 V HA 0.562 4.682 4.120 0.001 0.000 0.295 188 V C -0.538 175.522 176.094 -0.056 0.000 1.025 188 V CA -0.643 61.617 62.300 -0.067 0.000 0.859 188 V CB 1.794 33.571 31.823 -0.078 0.000 0.988 188 V HN 0.527 nan 8.190 nan 0.000 0.431 189 V N 3.765 123.654 119.914 -0.041 0.000 2.443 189 V HA 0.366 4.487 4.120 0.001 0.000 0.293 189 V C -0.386 175.694 176.094 -0.024 0.000 1.021 189 V CA -0.441 61.839 62.300 -0.033 0.000 0.848 189 V CB 1.788 33.593 31.823 -0.030 0.000 0.998 189 V HN 0.959 nan 8.190 nan 0.000 0.424 190 C N 3.619 122.914 119.300 -0.008 0.000 2.281 190 C HA 0.734 5.195 4.460 0.001 0.000 0.325 190 C C 0.605 175.615 174.990 0.033 0.000 1.282 190 C CA -0.295 58.728 59.018 0.008 0.000 1.640 190 C CB 0.647 28.401 27.740 0.022 0.000 2.288 190 C HN 0.866 nan 8.230 nan 0.000 0.507 191 S N 3.327 119.043 115.700 0.027 0.000 2.733 191 S HA 0.500 4.970 4.470 0.001 0.000 0.294 191 S C -1.175 173.452 174.600 0.044 0.000 1.149 191 S CA -0.342 57.884 58.200 0.043 0.000 1.034 191 S CB 0.390 63.608 63.200 0.029 0.000 1.015 191 S HN 0.754 nan 8.310 nan 0.000 0.486 192 E N 2.973 123.206 120.200 0.055 0.000 2.224 192 E HA 0.502 4.852 4.350 0.001 0.000 0.265 192 E C -1.212 175.426 176.600 0.063 0.000 0.878 192 E CA -0.660 55.773 56.400 0.055 0.000 0.759 192 E CB 2.092 31.823 29.700 0.052 0.000 1.164 192 E HN 0.404 nan 8.360 nan 0.000 0.414 193 V N 2.097 122.047 119.914 0.060 0.000 2.525 193 V HA 0.165 4.286 4.120 0.001 0.000 0.299 193 V C 1.091 177.241 176.094 0.094 0.000 1.034 193 V CA -0.624 61.714 62.300 0.063 0.000 0.863 193 V CB 1.766 33.578 31.823 -0.018 0.000 0.999 193 V HN 0.838 nan 8.190 nan 0.000 0.423 194 T N 0.506 115.147 114.554 0.144 0.000 3.215 194 T HA 0.047 4.398 4.350 0.001 0.000 0.254 194 T C 1.580 176.415 174.700 0.224 0.000 1.149 194 T CA 0.742 62.954 62.100 0.188 0.000 1.042 194 T CB 0.159 69.158 68.868 0.218 0.000 0.966 194 T HN 0.747 nan 8.240 nan 0.000 0.534 195 A N 0.824 123.751 122.820 0.178 0.000 2.067 195 A HA 0.120 4.440 4.320 0.001 0.000 0.219 195 A C 2.379 180.051 177.584 0.146 0.000 1.158 195 A CA 1.017 53.162 52.037 0.180 0.000 0.661 195 A CB -0.798 18.278 19.000 0.126 0.000 0.801 195 A HN 0.462 nan 8.150 nan 0.000 0.452 196 V N 0.245 120.224 119.914 0.108 0.000 2.951 196 V HA -0.081 4.039 4.120 0.001 0.000 0.255 196 V C 2.295 178.443 176.094 0.090 0.000 1.088 196 V CA 2.432 64.776 62.300 0.074 0.000 1.109 196 V CB -0.280 31.564 31.823 0.035 0.000 0.724 196 V HN 0.796 nan 8.190 nan 0.000 0.471 197 T N -3.554 111.089 114.554 0.149 0.000 3.001 197 T HA 0.201 4.551 4.350 0.001 0.000 0.251 197 T C 0.541 175.348 174.700 0.178 0.000 1.040 197 T CA -0.267 61.920 62.100 0.146 0.000 0.985 197 T CB -0.342 68.653 68.868 0.211 0.000 1.011 197 T HN 0.272 nan 8.240 nan 0.000 0.509 198 F N 4.517 124.537 119.950 0.117 0.000 2.607 198 F HA 0.368 4.895 4.527 0.001 0.000 0.374 198 F C 0.646 176.514 175.800 0.112 0.000 1.104 198 F CA -0.251 57.840 58.000 0.152 0.000 1.296 198 F CB 0.475 39.585 39.000 0.183 0.000 1.085 198 F HN 0.308 nan 8.300 nan 0.000 0.584 199 R N 4.020 124.281 120.500 -0.397 0.000 2.712 199 R HA 0.581 4.921 4.340 0.001 0.000 0.272 199 R C -0.751 175.377 176.300 -0.287 0.000 1.032 199 R CA -0.839 55.153 56.100 -0.181 0.000 0.874 199 R CB 0.350 30.592 30.300 -0.097 0.000 1.256 199 R HN 0.798 nan 8.270 nan 0.000 0.468 200 G N 0.933 109.638 108.800 -0.158 0.000 2.667 200 G HA2 0.430 4.390 3.960 0.001 0.000 0.250 200 G HA3 0.430 4.390 3.960 0.001 0.000 0.250 200 G C -2.265 172.574 174.900 -0.102 0.000 1.212 200 G CA -1.109 43.832 45.100 -0.265 0.000 0.874 200 G HN 0.509 nan 8.290 nan 0.000 0.561 201 P HA 0.338 nan 4.420 nan 0.000 0.281 201 P C -0.758 176.393 177.300 -0.248 0.000 1.249 201 P CA -0.371 62.580 63.100 -0.248 0.000 0.810 201 P CB 1.891 33.307 31.700 -0.473 0.000 1.008 202 S N 0.640 116.162 115.700 -0.298 0.000 2.575 202 S HA 0.297 4.767 4.470 0.001 0.000 0.278 202 S C 0.496 174.978 174.600 -0.196 0.000 1.139 202 S CA -0.618 57.372 58.200 -0.349 0.000 0.954 202 S CB 0.596 63.307 63.200 -0.815 0.000 1.054 202 S HN 0.458 nan 8.310 nan 0.000 0.483 203 D N 2.838 123.161 120.400 -0.128 0.000 2.371 203 D HA -0.066 4.575 4.640 0.001 0.000 0.221 203 D C 1.350 177.571 176.300 -0.131 0.000 0.986 203 D CA 1.267 55.216 54.000 -0.084 0.000 0.899 203 D CB -0.444 40.328 40.800 -0.046 0.000 0.902 203 D HN 0.539 nan 8.370 nan 0.000 0.530 204 T N -3.790 110.620 114.554 -0.240 0.000 3.105 204 T HA 0.072 4.423 4.350 0.001 0.000 0.253 204 T C 0.336 174.643 174.700 -0.655 0.000 1.047 204 T CA -0.340 61.528 62.100 -0.386 0.000 0.944 204 T CB -0.260 68.360 68.868 -0.414 0.000 1.016 204 T HN 0.234 nan 8.240 nan 0.000 0.544 205 H N 1.116 120.123 119.070 -0.104 0.000 2.439 205 H HA 0.373 4.930 4.556 0.001 0.000 0.228 205 H C 0.627 175.941 175.328 -0.023 0.000 1.423 205 H CA -0.453 55.569 56.048 -0.043 0.000 1.386 205 H CB 0.422 30.162 29.762 -0.036 0.000 1.641 205 H HN 0.213 nan 8.280 nan 0.000 0.508 206 L N 0.347 121.603 121.223 0.054 0.000 2.376 206 L HA -0.141 4.200 4.340 0.001 0.000 0.219 206 L C 2.158 179.083 176.870 0.092 0.000 1.133 206 L CA 0.917 55.799 54.840 0.069 0.000 0.816 206 L CB -0.073 42.017 42.059 0.051 0.000 0.933 206 L HN 0.373 nan 8.230 nan 0.000 0.449 207 D N -1.019 119.445 120.400 0.105 0.000 2.117 207 D HA -0.216 4.425 4.640 0.001 0.000 0.198 207 D C 2.172 178.530 176.300 0.098 0.000 0.982 207 D CA 1.478 55.539 54.000 0.101 0.000 0.828 207 D CB -0.398 40.474 40.800 0.121 0.000 0.967 207 D HN 0.120 nan 8.370 nan 0.000 0.464 208 S N -0.653 115.117 115.700 0.117 0.000 2.382 208 S HA -0.100 4.370 4.470 0.001 0.000 0.228 208 S C 1.837 176.491 174.600 0.091 0.000 1.027 208 S CA 0.554 58.819 58.200 0.107 0.000 0.991 208 S CB -0.461 62.843 63.200 0.174 0.000 0.823 208 S HN 0.225 nan 8.310 nan 0.000 0.469 209 L N 1.653 122.930 121.223 0.090 0.000 2.083 209 L HA 0.031 4.371 4.340 0.001 0.000 0.209 209 L C 2.311 179.274 176.870 0.155 0.000 1.083 209 L CA 1.498 56.383 54.840 0.075 0.000 0.752 209 L CB -0.819 41.302 42.059 0.104 0.000 0.899 209 L HN 0.202 nan 8.230 nan 0.000 0.433 210 V N 0.024 120.020 119.914 0.136 0.000 2.332 210 V HA -0.276 3.845 4.120 0.001 0.000 0.248 210 V C 2.599 178.743 176.094 0.083 0.000 1.055 210 V CA 1.880 64.249 62.300 0.114 0.000 1.038 210 V CB -1.589 30.274 31.823 0.066 0.000 0.651 210 V HN 0.643 nan 8.190 nan 0.000 0.450 211 G N -0.865 107.969 108.800 0.055 0.000 2.450 211 G HA2 -0.253 3.708 3.960 0.001 0.000 0.220 211 G HA3 -0.253 3.708 3.960 0.001 0.000 0.220 211 G C 1.416 176.347 174.900 0.052 0.000 1.130 211 G CA 0.569 45.687 45.100 0.030 0.000 0.760 211 G HN 0.504 nan 8.290 nan 0.000 0.557 212 Q N 0.351 120.185 119.800 0.057 0.000 2.291 212 Q HA 0.086 4.426 4.340 0.001 0.000 0.205 212 Q C 2.698 178.820 176.000 0.203 0.000 0.970 212 Q CA 1.158 56.974 55.803 0.020 0.000 0.876 212 Q CB -0.396 28.138 28.738 -0.339 0.000 0.935 212 Q HN 0.510 nan 8.270 nan 0.000 0.455 213 A N -0.138 122.830 122.820 0.245 0.000 2.021 213 A HA 0.082 4.402 4.320 0.001 0.000 0.216 213 A C 1.944 179.500 177.584 -0.048 0.000 1.163 213 A CA 0.496 52.572 52.037 0.065 0.000 0.676 213 A CB -0.013 18.940 19.000 -0.079 0.000 0.818 213 A HN 0.276 nan 8.150 nan 0.000 0.453 214 L N -0.401 120.811 121.223 -0.018 0.000 2.500 214 L HA 0.115 4.455 4.340 0.001 0.000 0.219 214 L C 0.930 177.777 176.870 -0.038 0.000 1.057 214 L CA 0.416 55.229 54.840 -0.044 0.000 0.854 214 L CB 0.054 42.092 42.059 -0.035 0.000 1.078 214 L HN 0.345 nan 8.230 nan 0.000 0.480 215 S N 0.264 115.958 115.700 -0.010 0.000 2.545 215 S HA 0.637 5.107 4.470 0.001 0.000 0.275 215 S C 0.051 174.663 174.600 0.020 0.000 1.299 215 S CA -0.258 57.950 58.200 0.014 0.000 1.048 215 S CB 1.644 64.872 63.200 0.048 0.000 0.938 215 S HN 0.177 nan 8.310 nan 0.000 0.496 216 G N 1.168 109.984 108.800 0.026 0.000 2.798 216 G HA2 0.619 4.580 3.960 0.001 0.000 0.286 216 G HA3 0.619 4.580 3.960 0.001 0.000 0.286 216 G C -1.841 173.101 174.900 0.070 0.000 1.389 216 G CA -0.884 44.243 45.100 0.045 0.000 0.894 216 G HN 0.625 nan 8.290 nan 0.000 0.488 217 D N -0.894 119.573 120.400 0.113 0.000 2.181 217 D HA 0.721 5.361 4.640 0.001 0.000 0.248 217 D C 0.419 176.773 176.300 0.090 0.000 1.020 217 D CA 0.300 54.369 54.000 0.116 0.000 0.891 217 D CB 1.807 42.707 40.800 0.166 0.000 1.187 217 D HN 0.839 nan 8.370 nan 0.000 0.443 218 G N -1.110 107.730 108.800 0.067 0.000 2.355 218 G HA2 0.614 4.575 3.960 0.001 0.000 0.296 218 G HA3 0.614 4.575 3.960 0.001 0.000 0.296 218 G C -1.938 173.062 174.900 0.167 0.000 1.507 218 G CA -0.384 44.773 45.100 0.095 0.000 0.823 218 G HN 0.581 nan 8.290 nan 0.000 0.569 219 A N -0.876 122.097 122.820 0.256 0.000 2.454 219 A HA 1.094 5.415 4.320 0.001 0.000 0.302 219 A C -0.155 177.511 177.584 0.136 0.000 1.079 219 A CA 0.091 52.233 52.037 0.175 0.000 0.731 219 A CB 1.760 20.805 19.000 0.076 0.000 1.299 219 A HN 2.507 nan 8.150 nan 0.000 0.413 220 A N 0.156 123.008 122.820 0.053 0.000 2.475 220 A HA 0.938 5.258 4.320 0.001 0.000 0.301 220 A C -0.398 177.140 177.584 -0.078 0.000 1.059 220 A CA 0.041 52.007 52.037 -0.117 0.000 0.710 220 A CB 1.492 20.421 19.000 -0.118 0.000 1.288 220 A HN 2.495 nan 8.150 nan 0.000 0.408 221 A N 1.390 124.143 122.820 -0.111 0.000 2.435 221 A HA 0.836 5.156 4.320 0.001 0.000 0.304 221 A C -1.096 176.431 177.584 -0.095 0.000 1.064 221 A CA -0.435 51.551 52.037 -0.084 0.000 0.727 221 A CB 0.992 19.948 19.000 -0.073 0.000 1.284 221 A HN 0.926 nan 8.150 nan 0.000 0.415 222 L N 1.940 123.105 121.223 -0.097 0.000 2.354 222 L HA 0.604 4.944 4.340 0.001 0.000 0.264 222 L C -0.912 175.853 176.870 -0.175 0.000 1.008 222 L CA -0.875 53.897 54.840 -0.113 0.000 0.819 222 L CB 1.883 43.885 42.059 -0.094 0.000 1.339 222 L HN 0.468 nan 8.230 nan 0.000 0.420 223 I N 2.619 123.044 120.570 -0.242 0.000 2.339 223 I HA 0.416 4.586 4.170 0.001 0.000 0.290 223 I C -0.338 175.587 176.117 -0.321 0.000 0.994 223 I CA -0.475 60.570 61.300 -0.425 0.000 1.191 223 I CB 1.779 39.277 38.000 -0.835 0.000 1.343 223 I HN 0.194 nan 8.210 nan 0.000 0.458 224 V N 5.281 125.030 119.914 -0.276 0.000 2.540 224 V HA 0.914 5.034 4.120 0.001 0.000 0.302 224 V C 0.306 176.296 176.094 -0.174 0.000 1.035 224 V CA -0.403 61.788 62.300 -0.181 0.000 0.873 224 V CB 1.916 33.654 31.823 -0.142 0.000 0.992 224 V HN 0.963 nan 8.190 nan 0.000 0.428 225 G N 2.242 110.974 108.800 -0.114 0.000 2.720 225 G HA2 0.580 4.541 3.960 0.001 0.000 0.295 225 G HA3 0.580 4.541 3.960 0.001 0.000 0.295 225 G C -1.084 173.798 174.900 -0.031 0.000 1.437 225 G CA -0.455 44.604 45.100 -0.069 0.000 0.886 225 G HN 0.568 nan 8.290 nan 0.000 0.509 226 S N 0.203 115.891 115.700 -0.020 0.000 2.672 226 S HA 0.515 4.985 4.470 0.001 0.000 0.276 226 S C -0.400 174.211 174.600 0.018 0.000 1.207 226 S CA -0.312 57.885 58.200 -0.004 0.000 1.002 226 S CB 0.927 64.121 63.200 -0.010 0.000 0.998 226 S HN 0.697 nan 8.310 nan 0.000 0.542 227 D N 1.019 121.431 120.400 0.020 0.000 2.812 227 D HA -0.092 4.548 4.640 0.001 0.000 0.237 227 D C -2.551 173.774 176.300 0.041 0.000 1.162 227 D CA 0.154 54.170 54.000 0.027 0.000 0.740 227 D CB -1.512 39.304 40.800 0.028 0.000 1.000 227 D HN 0.237 nan 8.370 nan 0.000 0.416 228 P HA 0.083 nan 4.420 nan 0.000 0.269 228 P C 0.165 177.493 177.300 0.048 0.000 1.209 228 P CA -0.465 62.671 63.100 0.060 0.000 0.776 228 P CB 0.730 32.460 31.700 0.050 0.000 0.876 229 V N 5.232 125.179 119.914 0.056 0.000 2.405 229 V HA 0.147 4.267 4.120 0.001 0.000 0.264 229 V C -1.932 174.173 176.094 0.018 0.000 1.048 229 V CA -1.572 60.746 62.300 0.030 0.000 0.966 229 V CB 0.204 32.041 31.823 0.023 0.000 1.015 229 V HN 0.547 nan 8.190 nan 0.000 0.477 230 P HA 0.082 nan 4.420 nan 0.000 0.261 230 P C 0.494 177.792 177.300 -0.004 0.000 1.183 230 P CA 0.444 63.546 63.100 0.002 0.000 0.761 230 P CB 0.234 31.933 31.700 -0.001 0.000 0.785 231 E N 0.662 120.857 120.200 -0.008 0.000 3.799 231 E HA -0.250 4.101 4.350 0.001 0.000 0.320 231 E C 0.533 177.122 176.600 -0.019 0.000 0.760 231 E CA 0.742 57.134 56.400 -0.014 0.000 1.153 231 E CB -1.756 27.934 29.700 -0.016 0.000 1.589 231 E HN 0.372 nan 8.360 nan 0.000 0.448 232 I N 0.059 120.618 120.570 -0.017 0.000 3.443 232 I HA 0.113 4.283 4.170 0.001 0.000 0.277 232 I C 0.743 176.844 176.117 -0.028 0.000 1.169 232 I CA 0.490 61.769 61.300 -0.036 0.000 1.419 232 I CB 0.359 38.331 38.000 -0.046 0.000 1.331 232 I HN -0.013 nan 8.210 nan 0.000 0.458 233 E N 1.477 121.686 120.200 0.015 0.000 2.222 233 E HA 0.356 4.706 4.350 0.001 0.000 0.272 233 E C -0.338 176.297 176.600 0.058 0.000 0.982 233 E CA -0.619 55.829 56.400 0.079 0.000 0.842 233 E CB 1.650 31.448 29.700 0.163 0.000 1.144 233 E HN -0.070 nan 8.360 nan 0.000 0.397 234 K N 3.220 123.663 120.400 0.072 0.000 2.575 234 K HA 0.310 4.630 4.320 0.001 0.000 0.236 234 K C -2.693 173.909 176.600 0.004 0.000 0.976 234 K CA -2.160 54.141 56.287 0.022 0.000 0.985 234 K CB 1.073 33.578 32.500 0.009 0.000 1.198 234 K HN 0.173 nan 8.250 nan 0.000 0.464 235 P HA 0.009 nan 4.420 nan 0.000 0.265 235 P C -0.028 177.205 177.300 -0.112 0.000 1.187 235 P CA 0.218 63.292 63.100 -0.043 0.000 0.766 235 P CB 0.742 32.416 31.700 -0.042 0.000 0.820 236 I N 0.544 121.025 120.570 -0.148 0.000 3.570 236 I HA 0.204 4.374 4.170 0.001 0.000 0.270 236 I C 0.256 176.017 176.117 -0.593 0.000 1.162 236 I CA 0.504 61.599 61.300 -0.341 0.000 1.413 236 I CB 0.189 38.041 38.000 -0.248 0.000 1.437 236 I HN 0.178 nan 8.210 nan 0.000 0.457 237 F N 0.476 120.408 119.950 -0.030 0.000 2.601 237 F HA 0.418 4.945 4.527 0.001 0.000 0.309 237 F C -0.479 175.320 175.800 -0.002 0.000 1.089 237 F CA -0.771 57.227 58.000 -0.004 0.000 0.940 237 F CB 1.883 40.906 39.000 0.038 0.000 1.273 237 F HN -0.203 nan 8.300 nan 0.000 0.450 238 E N 2.588 122.914 120.200 0.210 0.000 2.191 238 E HA 0.516 4.867 4.350 0.001 0.000 0.274 238 E C -0.980 175.694 176.600 0.124 0.000 0.948 238 E CA -0.851 55.616 56.400 0.112 0.000 0.802 238 E CB 2.169 31.899 29.700 0.050 0.000 1.137 238 E HN 0.462 nan 8.360 nan 0.000 0.397 239 M N 2.371 122.019 119.600 0.081 0.000 2.233 239 M HA 0.189 4.669 4.480 0.001 0.000 0.355 239 M C 0.293 176.649 176.300 0.094 0.000 1.191 239 M CA -0.237 55.103 55.300 0.068 0.000 1.101 239 M CB 1.489 34.096 32.600 0.012 0.000 1.592 239 M HN 0.388 nan 8.290 nan 0.000 0.461 240 V N 1.800 121.800 119.914 0.144 0.000 3.359 240 V HA 0.226 4.346 4.120 0.001 0.000 0.245 240 V C -0.519 175.704 176.094 0.216 0.000 1.247 240 V CA 0.225 62.641 62.300 0.193 0.000 1.145 240 V CB 0.559 32.580 31.823 0.330 0.000 0.906 240 V HN 0.917 nan 8.190 nan 0.000 0.464 241 W N 0.186 121.439 121.300 -0.078 0.000 3.419 241 W HA 0.538 5.198 4.660 0.001 0.000 0.298 241 W C -0.949 175.478 176.519 -0.154 0.000 1.260 241 W CA 0.021 57.290 57.345 -0.126 0.000 1.199 241 W CB 1.441 30.794 29.460 -0.179 0.000 1.349 241 W HN 0.021 nan 8.180 nan 0.000 0.557 242 T N 1.561 115.700 114.554 -0.691 0.000 2.883 242 T HA 0.932 5.282 4.350 0.001 0.000 0.296 242 T C -0.924 173.035 174.700 -1.236 0.000 1.117 242 T CA -0.404 61.283 62.100 -0.688 0.000 1.006 242 T CB 1.719 70.355 68.868 -0.386 0.000 1.191 242 T HN 1.346 nan 8.240 nan 0.000 0.508 243 A N 0.840 123.209 122.820 -0.751 0.000 2.606 243 A HA 0.813 5.134 4.320 0.001 0.000 0.293 243 A C -1.372 176.053 177.584 -0.266 0.000 1.082 243 A CA -0.836 50.868 52.037 -0.555 0.000 0.685 243 A CB 2.050 20.798 19.000 -0.421 0.000 1.284 243 A HN 0.989 nan 8.150 nan 0.000 0.408 244 Q N 0.380 120.056 119.800 -0.206 0.000 2.331 244 Q HA 0.679 5.019 4.340 0.001 0.000 0.272 244 Q C -1.474 174.450 176.000 -0.126 0.000 1.062 244 Q CA -0.305 55.395 55.803 -0.173 0.000 0.806 244 Q CB 2.394 31.007 28.738 -0.209 0.000 1.312 244 Q HN 0.892 nan 8.270 nan 0.000 0.431 245 T N 2.881 117.373 114.554 -0.103 0.000 2.868 245 T HA 0.594 4.945 4.350 0.001 0.000 0.306 245 T C -1.384 173.277 174.700 -0.065 0.000 1.224 245 T CA -0.444 61.618 62.100 -0.062 0.000 1.012 245 T CB 1.087 69.949 68.868 -0.010 0.000 1.221 245 T HN 0.537 nan 8.240 nan 0.000 0.499 246 I N 2.899 123.444 120.570 -0.042 0.000 2.339 246 I HA 0.564 4.735 4.170 0.001 0.000 0.290 246 I C 0.702 176.816 176.117 -0.005 0.000 0.994 246 I CA -0.915 60.368 61.300 -0.027 0.000 1.191 246 I CB 1.495 39.483 38.000 -0.020 0.000 1.343 246 I HN 0.763 nan 8.210 nan 0.000 0.458 247 A N 9.226 132.049 122.820 0.004 0.000 2.462 247 A HA 0.463 4.783 4.320 0.001 0.000 0.243 247 A C -2.241 175.347 177.584 0.007 0.000 1.076 247 A CA -1.018 51.022 52.037 0.006 0.000 0.773 247 A CB -0.441 18.561 19.000 0.003 0.000 1.010 247 A HN 0.440 nan 8.150 nan 0.000 0.493 248 P HA 0.108 nan 4.420 nan 0.000 0.272 248 P C -0.686 176.619 177.300 0.008 0.000 1.223 248 P CA 0.104 63.209 63.100 0.008 0.000 0.784 248 P CB 0.313 32.017 31.700 0.007 0.000 0.923 249 D N -0.238 120.168 120.400 0.011 0.000 2.708 249 D HA -0.130 4.511 4.640 0.001 0.000 0.236 249 D C 0.357 176.665 176.300 0.014 0.000 1.146 249 D CA 1.490 55.497 54.000 0.012 0.000 0.662 249 D CB -1.796 39.009 40.800 0.007 0.000 1.059 249 D HN 0.567 nan 8.370 nan 0.000 0.428 250 S N -1.736 113.976 115.700 0.020 0.000 2.819 250 S HA 0.113 4.583 4.470 0.001 0.000 0.249 250 S C 0.309 174.933 174.600 0.040 0.000 1.030 250 S CA -0.550 57.666 58.200 0.027 0.000 1.052 250 S CB 0.929 64.143 63.200 0.024 0.000 1.017 250 S HN 0.247 nan 8.310 nan 0.000 0.576 251 E N 1.481 121.704 120.200 0.038 0.000 2.493 251 E HA 0.360 4.710 4.350 0.001 0.000 0.255 251 E C 1.201 177.835 176.600 0.057 0.000 0.999 251 E CA 1.135 57.563 56.400 0.047 0.000 0.934 251 E CB -0.302 29.421 29.700 0.039 0.000 0.940 251 E HN 0.670 nan 8.360 nan 0.000 0.473 252 G N 3.001 111.844 108.800 0.072 0.000 2.148 252 G HA2 -0.385 3.575 3.960 0.001 0.000 0.254 252 G HA3 -0.385 3.575 3.960 0.001 0.000 0.254 252 G C 0.891 175.847 174.900 0.094 0.000 0.981 252 G CA 0.596 45.748 45.100 0.087 0.000 0.670 252 G HN 0.758 nan 8.290 nan 0.000 0.528 253 A N -0.601 122.269 122.820 0.083 0.000 1.883 253 A HA 0.376 4.696 4.320 0.001 0.000 0.217 253 A C 1.255 178.901 177.584 0.103 0.000 1.186 253 A CA 1.633 53.717 52.037 0.080 0.000 0.624 253 A CB -0.042 18.994 19.000 0.061 0.000 0.822 253 A HN 1.043 nan 8.150 nan 0.000 0.444 254 I N 0.846 121.493 120.570 0.127 0.000 2.521 254 I HA 0.270 4.440 4.170 0.001 0.000 0.277 254 I C -1.921 174.318 176.117 0.205 0.000 1.054 254 I CA -0.648 60.752 61.300 0.166 0.000 1.117 254 I CB 1.644 39.730 38.000 0.143 0.000 1.217 254 I HN 0.120 nan 8.210 nan 0.000 0.469 255 D N 4.163 124.686 120.400 0.205 0.000 2.252 255 D HA 0.728 5.369 4.640 0.001 0.000 0.245 255 D C 0.047 176.337 176.300 -0.016 0.000 1.009 255 D CA -0.457 53.588 54.000 0.076 0.000 0.870 255 D CB 2.166 42.959 40.800 -0.012 0.000 1.251 255 D HN 0.571 nan 8.370 nan 0.000 0.460 256 G N 0.517 109.127 108.800 -0.316 0.000 2.739 256 G HA2 0.426 4.387 3.960 0.001 0.000 0.291 256 G HA3 0.426 4.387 3.960 0.001 0.000 0.291 256 G C -1.388 173.190 174.900 -0.535 0.000 1.478 256 G CA -0.635 44.077 45.100 -0.647 0.000 1.062 256 G HN 0.390 nan 8.290 nan 0.000 0.532 257 H N 2.115 121.100 119.070 -0.140 0.000 2.489 257 H HA 0.372 4.929 4.556 0.001 0.000 0.343 257 H C -0.784 174.470 175.328 -0.123 0.000 1.086 257 H CA -0.820 55.175 56.048 -0.088 0.000 1.198 257 H CB 2.540 32.287 29.762 -0.026 0.000 1.490 257 H HN 0.410 nan 8.280 nan 0.000 0.504 258 L N 4.803 126.029 121.223 0.004 0.000 2.261 258 L HA 0.295 4.635 4.340 0.001 0.000 0.289 258 L C -0.199 176.655 176.870 -0.027 0.000 1.059 258 L CA -0.123 54.690 54.840 -0.045 0.000 0.816 258 L CB -0.203 41.818 42.059 -0.063 0.000 1.191 258 L HN 0.457 nan 8.230 nan 0.000 0.431 259 R N 2.927 123.407 120.500 -0.033 0.000 3.018 259 R HA 0.343 4.684 4.340 0.001 0.000 0.243 259 R C 0.653 176.928 176.300 -0.042 0.000 1.315 259 R CA -0.744 55.336 56.100 -0.034 0.000 1.039 259 R CB 0.522 30.806 30.300 -0.027 0.000 1.315 259 R HN 0.537 nan 8.270 nan 0.000 0.492 260 E N 0.752 120.927 120.200 -0.041 0.000 2.265 260 E HA -0.099 4.251 4.350 0.001 0.000 0.196 260 E C 0.913 177.487 176.600 -0.043 0.000 0.996 260 E CA 1.513 57.890 56.400 -0.039 0.000 0.832 260 E CB 0.086 29.765 29.700 -0.035 0.000 0.756 260 E HN 0.549 nan 8.360 nan 0.000 0.491 261 A N 0.696 123.481 122.820 -0.057 0.000 2.415 261 A HA 0.459 4.779 4.320 0.001 0.000 0.248 261 A C 0.851 178.394 177.584 -0.069 0.000 1.299 261 A CA 0.546 52.540 52.037 -0.072 0.000 0.899 261 A CB -0.191 18.739 19.000 -0.116 0.000 0.997 261 A HN 0.257 nan 8.150 nan 0.000 0.506 262 G N -1.038 107.729 108.800 -0.054 0.000 2.582 262 G HA2 0.088 4.049 3.960 0.001 0.000 0.222 262 G HA3 0.088 4.049 3.960 0.001 0.000 0.222 262 G C -0.652 174.203 174.900 -0.074 0.000 1.311 262 G CA -0.278 44.793 45.100 -0.048 0.000 0.915 262 G HN 1.147 nan 8.290 nan 0.000 0.528 263 L N 0.692 121.864 121.223 -0.085 0.000 2.276 263 L HA 0.770 5.110 4.340 0.001 0.000 0.286 263 L C 0.657 177.401 176.870 -0.210 0.000 1.061 263 L CA 0.538 55.278 54.840 -0.166 0.000 0.807 263 L CB 1.398 43.348 42.059 -0.182 0.000 1.177 263 L HN 1.025 nan 8.230 nan 0.000 0.429 264 T N 5.053 119.448 114.554 -0.265 0.000 2.841 264 T HA 0.573 4.923 4.350 0.001 0.000 0.283 264 T C -0.842 173.580 174.700 -0.464 0.000 1.000 264 T CA -0.294 61.640 62.100 -0.278 0.000 0.977 264 T CB 0.332 69.060 68.868 -0.234 0.000 0.979 264 T HN 0.322 nan 8.240 nan 0.000 0.446 265 F N 3.589 123.360 119.950 -0.297 0.000 2.422 265 F HA 0.514 5.041 4.527 0.001 0.000 0.333 265 F C 0.844 176.353 175.800 -0.486 0.000 1.095 265 F CA -0.719 57.120 58.000 -0.268 0.000 1.038 265 F CB 1.313 40.248 39.000 -0.107 0.000 1.156 265 F HN 0.485 nan 8.300 nan 0.000 0.483 266 H N 4.903 124.096 119.070 0.205 0.000 2.658 266 H HA 0.387 4.944 4.556 0.001 0.000 0.337 266 H C -1.006 174.408 175.328 0.144 0.000 1.009 266 H CA -0.636 55.504 56.048 0.153 0.000 1.231 266 H CB 1.921 31.750 29.762 0.112 0.000 1.508 266 H HN 0.411 nan 8.280 nan 0.000 0.517 267 L N 4.687 126.033 121.223 0.204 0.000 2.295 267 L HA 0.267 4.608 4.340 0.001 0.000 0.281 267 L C 0.949 177.896 176.870 0.128 0.000 1.018 267 L CA -0.238 54.686 54.840 0.139 0.000 0.841 267 L CB 1.362 43.475 42.059 0.090 0.000 1.218 267 L HN 0.513 nan 8.230 nan 0.000 0.424 268 L N 2.159 123.452 121.223 0.118 0.000 2.616 268 L HA 0.271 4.611 4.340 0.001 0.000 0.229 268 L C 0.620 177.529 176.870 0.065 0.000 1.110 268 L CA 0.424 55.322 54.840 0.095 0.000 0.884 268 L CB 0.254 42.371 42.059 0.097 0.000 1.115 268 L HN 0.592 nan 8.230 nan 0.000 0.481 269 K N -0.678 119.756 120.400 0.056 0.000 2.399 269 K HA 0.229 4.549 4.320 0.001 0.000 0.260 269 K C -1.145 175.469 176.600 0.023 0.000 1.049 269 K CA -0.861 55.447 56.287 0.035 0.000 0.890 269 K CB 1.810 34.329 32.500 0.032 0.000 1.430 269 K HN -0.312 nan 8.250 nan 0.000 0.459 270 D N 1.605 122.010 120.400 0.008 0.000 2.422 270 D HA 0.093 4.734 4.640 0.001 0.000 0.227 270 D C 0.668 176.955 176.300 -0.022 0.000 1.190 270 D CA -0.039 53.958 54.000 -0.006 0.000 0.905 270 D CB 0.821 41.614 40.800 -0.011 0.000 1.034 270 D HN 0.243 nan 8.370 nan 0.000 0.507 271 V N 5.753 125.654 119.914 -0.022 0.000 2.295 271 V HA -0.134 3.987 4.120 0.001 0.000 0.246 271 V C -0.728 175.308 176.094 -0.096 0.000 1.049 271 V CA 1.495 63.769 62.300 -0.044 0.000 1.024 271 V CB -1.166 30.644 31.823 -0.023 0.000 0.648 271 V HN 0.531 nan 8.190 nan 0.000 0.447 272 P HA -0.124 nan 4.420 nan 0.000 0.215 272 P C 1.730 178.960 177.300 -0.117 0.000 1.153 272 P CA 1.934 64.961 63.100 -0.121 0.000 0.853 272 P CB -0.346 31.304 31.700 -0.084 0.000 0.788 273 G N -0.183 108.570 108.800 -0.079 0.000 2.421 273 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 273 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 273 G C 1.559 176.413 174.900 -0.076 0.000 1.171 273 G CA 0.596 45.656 45.100 -0.067 0.000 0.775 273 G HN 0.229 nan 8.290 nan 0.000 0.543 274 I N 0.341 120.866 120.570 -0.074 0.000 2.226 274 I HA -0.158 4.012 4.170 0.001 0.000 0.245 274 I C 2.785 178.832 176.117 -0.117 0.000 1.100 274 I CA 0.520 61.777 61.300 -0.072 0.000 1.374 274 I CB -0.269 37.702 38.000 -0.048 0.000 1.057 274 I HN 0.028 nan 8.210 nan 0.000 0.413 275 V N 0.855 120.652 119.914 -0.196 0.000 2.295 275 V HA -0.266 3.854 4.120 0.001 0.000 0.246 275 V C 2.626 178.568 176.094 -0.253 0.000 1.049 275 V CA 2.289 64.394 62.300 -0.325 0.000 1.024 275 V CB -0.782 30.648 31.823 -0.654 0.000 0.648 275 V HN 0.610 nan 8.190 nan 0.000 0.447 276 S N -0.417 115.164 115.700 -0.198 0.000 2.428 276 S HA -0.163 4.308 4.470 0.001 0.000 0.230 276 S C 1.879 176.426 174.600 -0.088 0.000 1.014 276 S CA 1.115 59.232 58.200 -0.138 0.000 0.957 276 S CB -0.373 62.759 63.200 -0.113 0.000 0.784 276 S HN 0.597 nan 8.310 nan 0.000 0.499 277 K N 1.089 121.443 120.400 -0.077 0.000 2.296 277 K HA 0.190 4.510 4.320 0.001 0.000 0.200 277 K C 1.233 177.809 176.600 -0.040 0.000 1.048 277 K CA 0.735 56.994 56.287 -0.047 0.000 0.966 277 K CB -0.036 32.442 32.500 -0.038 0.000 0.754 277 K HN 0.396 nan 8.250 nan 0.000 0.466 278 N N 0.203 118.867 118.700 -0.060 0.000 2.184 278 N HA 0.021 4.761 4.740 0.001 0.000 0.206 278 N C 1.203 176.683 175.510 -0.051 0.000 1.151 278 N CA 0.186 53.212 53.050 -0.041 0.000 0.878 278 N CB 0.550 39.016 38.487 -0.035 0.000 1.014 278 N HN 0.053 nan 8.380 nan 0.000 0.512 279 I N 1.262 121.777 120.570 -0.091 0.000 2.439 279 I HA -0.142 4.028 4.170 0.001 0.000 0.251 279 I C 1.945 178.029 176.117 -0.055 0.000 1.139 279 I CA 1.382 62.602 61.300 -0.134 0.000 1.438 279 I CB -0.135 37.765 38.000 -0.165 0.000 1.085 279 I HN -0.038 nan 8.210 nan 0.000 0.427 280 T N 0.431 114.974 114.554 -0.019 0.000 2.708 280 T HA -0.241 4.110 4.350 0.001 0.000 0.266 280 T C 1.958 176.675 174.700 0.030 0.000 1.037 280 T CA 1.676 63.781 62.100 0.007 0.000 1.146 280 T CB -0.257 68.646 68.868 0.058 0.000 0.865 280 T HN 0.327 nan 8.240 nan 0.000 0.435 281 K N 1.111 121.532 120.400 0.035 0.000 2.074 281 K HA -0.134 4.186 4.320 0.001 0.000 0.209 281 K C 2.432 179.075 176.600 0.071 0.000 1.048 281 K CA 1.437 57.754 56.287 0.050 0.000 0.926 281 K CB -0.332 32.192 32.500 0.039 0.000 0.713 281 K HN 0.297 nan 8.250 nan 0.000 0.444 282 A N 1.135 124.006 122.820 0.086 0.000 1.898 282 A HA -0.097 4.223 4.320 0.001 0.000 0.216 282 A C 2.121 179.816 177.584 0.186 0.000 1.181 282 A CA 1.210 53.352 52.037 0.174 0.000 0.620 282 A CB -0.496 18.651 19.000 0.245 0.000 0.819 282 A HN 0.324 nan 8.150 nan 0.000 0.442 283 L N -0.253 121.048 121.223 0.131 0.000 2.056 283 L HA -0.145 4.195 4.340 0.001 0.000 0.207 283 L C 2.707 179.652 176.870 0.125 0.000 1.078 283 L CA 1.452 56.340 54.840 0.080 0.000 0.749 283 L CB -0.534 41.264 42.059 -0.436 0.000 0.901 283 L HN 0.439 nan 8.230 nan 0.000 0.433 284 V N -1.719 118.259 119.914 0.106 0.000 2.515 284 V HA -0.237 3.883 4.120 0.001 0.000 0.250 284 V C 2.175 178.262 176.094 -0.012 0.000 1.058 284 V CA 1.953 64.322 62.300 0.115 0.000 1.064 284 V CB -0.342 31.551 31.823 0.117 0.000 0.675 284 V HN 0.553 nan 8.190 nan 0.000 0.461 285 E N 0.625 120.810 120.200 -0.025 0.000 2.058 285 E HA -0.193 4.157 4.350 0.001 0.000 0.194 285 E C 2.181 178.484 176.600 -0.496 0.000 0.997 285 E CA 1.740 58.081 56.400 -0.098 0.000 0.801 285 E CB -0.420 29.344 29.700 0.106 0.000 0.746 285 E HN 0.753 nan 8.360 nan 0.000 0.450 286 A N -0.403 122.048 122.820 -0.615 0.000 1.897 286 A HA -0.061 4.259 4.320 0.001 0.000 0.215 286 A C 1.677 178.527 177.584 -1.224 0.000 1.181 286 A CA 1.028 52.262 52.037 -1.338 0.000 0.620 286 A CB -0.386 18.005 19.000 -1.015 0.000 0.821 286 A HN 0.363 nan 8.150 nan 0.000 0.443 287 F N -1.546 118.166 119.950 -0.397 0.000 2.720 287 F HA 0.191 4.718 4.527 0.001 0.000 0.301 287 F C 2.052 177.705 175.800 -0.245 0.000 1.103 287 F CA 0.358 58.172 58.000 -0.310 0.000 1.291 287 F CB 0.350 39.291 39.000 -0.099 0.000 1.086 287 F HN 0.107 nan 8.300 nan 0.000 0.592 288 E N 1.485 121.645 120.200 -0.066 0.000 2.085 288 E HA -0.140 4.210 4.350 0.001 0.000 0.194 288 E C -0.620 175.892 176.600 -0.147 0.000 0.994 288 E CA 1.477 57.832 56.400 -0.074 0.000 0.801 288 E CB -1.365 28.306 29.700 -0.048 0.000 0.743 288 E HN 0.173 nan 8.360 nan 0.000 0.453 289 P HA -0.094 nan 4.420 nan 0.000 0.222 289 P C 0.690 177.837 177.300 -0.255 0.000 1.147 289 P CA 0.995 63.946 63.100 -0.247 0.000 0.790 289 P CB 0.059 31.556 31.700 -0.340 0.000 0.780 290 L N -2.843 118.192 121.223 -0.313 0.000 2.592 290 L HA 0.295 4.636 4.340 0.001 0.000 0.227 290 L C 1.415 178.153 176.870 -0.219 0.000 1.127 290 L CA 0.529 55.162 54.840 -0.345 0.000 0.884 290 L CB -0.766 40.935 42.059 -0.595 0.000 1.065 290 L HN 0.100 nan 8.230 nan 0.000 0.457 291 G N 1.928 110.642 108.800 -0.144 0.000 2.148 291 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 291 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 291 G C 0.023 174.875 174.900 -0.081 0.000 0.981 291 G CA 0.474 45.519 45.100 -0.092 0.000 0.670 291 G HN 0.388 nan 8.290 nan 0.000 0.528 292 I N -0.691 119.836 120.570 -0.071 0.000 2.441 292 I HA 0.817 4.988 4.170 0.001 0.000 0.295 292 I C 0.689 176.748 176.117 -0.097 0.000 0.994 292 I CA 0.123 61.373 61.300 -0.084 0.000 1.144 292 I CB 2.175 40.109 38.000 -0.109 0.000 1.314 292 I HN 0.349 nan 8.210 nan 0.000 0.445 293 S N 2.196 117.757 115.700 -0.231 0.000 2.649 293 S HA 0.235 4.705 4.470 0.001 0.000 0.246 293 S C 0.182 174.305 174.600 -0.795 0.000 1.057 293 S CA -0.149 57.786 58.200 -0.442 0.000 1.051 293 S CB -0.331 62.724 63.200 -0.242 0.000 1.018 293 S HN 0.743 nan 8.310 nan 0.000 0.569 294 D N 1.463 121.572 120.400 -0.484 0.000 2.393 294 D HA 0.227 4.868 4.640 0.001 0.000 0.232 294 D C -0.249 175.877 176.300 -0.290 0.000 1.192 294 D CA -0.606 53.173 54.000 -0.368 0.000 0.882 294 D CB 0.203 40.907 40.800 -0.160 0.000 1.038 294 D HN 0.229 nan 8.370 nan 0.000 0.499 295 Y N 2.153 122.470 120.300 0.028 0.000 2.578 295 Y HA 0.101 4.651 4.550 0.001 0.000 0.297 295 Y C 1.653 177.689 175.900 0.226 0.000 1.176 295 Y CA -0.093 58.080 58.100 0.122 0.000 1.315 295 Y CB -0.344 38.270 38.460 0.257 0.000 1.031 295 Y HN 0.418 nan 8.280 nan 0.000 0.524 296 N N -1.154 117.661 118.700 0.190 0.000 2.353 296 N HA -0.014 4.726 4.740 0.001 0.000 0.185 296 N C 1.093 176.692 175.510 0.148 0.000 1.098 296 N CA 0.419 53.562 53.050 0.155 0.000 0.872 296 N CB 0.271 38.800 38.487 0.070 0.000 0.970 296 N HN 0.144 nan 8.380 nan 0.000 0.467 297 S N 0.692 116.456 115.700 0.107 0.000 2.575 297 S HA 0.188 4.659 4.470 0.001 0.000 0.215 297 S C 0.983 175.658 174.600 0.126 0.000 0.966 297 S CA -0.229 58.028 58.200 0.095 0.000 0.911 297 S CB 0.187 63.412 63.200 0.042 0.000 0.780 297 S HN 0.347 nan 8.310 nan 0.000 0.514 298 I N -1.192 119.451 120.570 0.122 0.000 2.750 298 I HA 0.716 4.886 4.170 0.001 0.000 0.308 298 I C -0.413 175.830 176.117 0.209 0.000 1.016 298 I CA -1.583 59.749 61.300 0.053 0.000 1.098 298 I CB 1.136 38.961 38.000 -0.291 0.000 1.279 298 I HN -0.003 nan 8.210 nan 0.000 0.454 299 F N 0.824 120.864 119.950 0.150 0.000 2.371 299 F HA 0.699 5.226 4.527 0.001 0.000 0.329 299 F C -1.162 174.714 175.800 0.128 0.000 1.107 299 F CA -0.790 57.333 58.000 0.204 0.000 1.137 299 F CB 0.443 39.545 39.000 0.170 0.000 1.214 299 F HN 0.434 nan 8.300 nan 0.000 0.536 300 W N 3.341 124.796 121.300 0.258 0.000 2.702 300 W HA 0.706 5.367 4.660 0.001 0.000 0.331 300 W C -1.535 175.088 176.519 0.174 0.000 1.049 300 W CA -0.647 56.790 57.345 0.154 0.000 1.230 300 W CB 2.078 31.631 29.460 0.156 0.000 1.408 300 W HN 0.315 nan 8.180 nan 0.000 0.492 301 I N 3.564 124.301 120.570 0.278 0.000 2.500 301 I HA 0.604 4.774 4.170 0.001 0.000 0.286 301 I C -0.332 175.950 176.117 0.275 0.000 1.063 301 I CA -0.593 60.844 61.300 0.229 0.000 1.062 301 I CB 1.593 39.642 38.000 0.081 0.000 1.223 301 I HN 0.411 nan 8.210 nan 0.000 0.435 302 A N 3.876 126.907 122.820 0.351 0.000 2.374 302 A HA 0.605 4.925 4.320 0.001 0.000 0.305 302 A C -0.950 176.803 177.584 0.282 0.000 1.053 302 A CA -0.672 51.608 52.037 0.405 0.000 0.726 302 A CB 0.550 19.928 19.000 0.631 0.000 1.229 302 A HN 0.749 nan 8.150 nan 0.000 0.431 303 H N 4.025 123.138 119.070 0.071 0.000 3.107 303 H HA 0.249 4.806 4.556 0.001 0.000 0.301 303 H C -2.034 173.459 175.328 0.274 0.000 0.981 303 H CA -0.720 55.394 56.048 0.110 0.000 1.443 303 H CB 0.725 30.479 29.762 -0.013 0.000 1.479 303 H HN 0.327 nan 8.280 nan 0.000 0.564 304 P HA 0.119 nan 4.420 nan 0.000 0.225 304 P C 0.866 177.976 177.300 -0.317 0.000 1.830 304 P CA -0.044 62.937 63.100 -0.198 0.000 1.051 304 P CB 0.387 32.018 31.700 -0.114 0.000 1.929 305 G N 1.743 110.457 108.800 -0.143 0.000 2.450 305 G HA2 0.068 4.028 3.960 0.001 0.000 0.220 305 G HA3 0.068 4.028 3.960 0.001 0.000 0.220 305 G C 0.700 175.587 174.900 -0.022 0.000 1.130 305 G CA 0.677 45.789 45.100 0.020 0.000 0.760 305 G HN 0.638 nan 8.290 nan 0.000 0.557 306 G N -1.802 106.981 108.800 -0.029 0.000 2.608 306 G HA2 0.514 4.474 3.960 0.001 0.000 0.291 306 G HA3 0.514 4.474 3.960 0.001 0.000 0.291 306 G C -2.281 172.598 174.900 -0.035 0.000 1.425 306 G CA -0.001 45.075 45.100 -0.038 0.000 0.787 306 G HN -0.152 nan 8.290 nan 0.000 0.484 307 P HA -0.013 nan 4.420 nan 0.000 0.219 307 P C 1.684 178.962 177.300 -0.036 0.000 1.150 307 P CA 1.613 64.693 63.100 -0.033 0.000 0.814 307 P CB 0.270 31.948 31.700 -0.036 0.000 0.787 308 A N -0.451 122.345 122.820 -0.041 0.000 2.119 308 A HA -0.019 4.301 4.320 0.001 0.000 0.216 308 A C 2.267 179.813 177.584 -0.063 0.000 1.152 308 A CA 0.472 52.480 52.037 -0.047 0.000 0.708 308 A CB -1.311 17.662 19.000 -0.045 0.000 0.805 308 A HN 0.093 nan 8.150 nan 0.000 0.460 309 I N -0.117 120.412 120.570 -0.068 0.000 2.142 309 I HA -0.289 3.881 4.170 0.001 0.000 0.240 309 I C 2.321 178.387 176.117 -0.085 0.000 1.078 309 I CA 1.294 62.527 61.300 -0.112 0.000 1.343 309 I CB -0.393 37.534 38.000 -0.122 0.000 1.046 309 I HN 0.316 nan 8.210 nan 0.000 0.405 310 L N 0.173 121.377 121.223 -0.033 0.000 2.017 310 L HA -0.241 4.099 4.340 0.001 0.000 0.208 310 L C 2.229 179.064 176.870 -0.058 0.000 1.073 310 L CA 1.356 56.185 54.840 -0.019 0.000 0.745 310 L CB -0.920 41.141 42.059 0.003 0.000 0.894 310 L HN 0.268 nan 8.230 nan 0.000 0.432 311 D N -0.063 120.304 120.400 -0.055 0.000 2.117 311 D HA -0.188 4.452 4.640 0.001 0.000 0.197 311 D C 2.337 178.595 176.300 -0.070 0.000 0.987 311 D CA 1.195 55.159 54.000 -0.060 0.000 0.829 311 D CB -0.173 40.598 40.800 -0.049 0.000 0.961 311 D HN 0.411 nan 8.370 nan 0.000 0.460 312 Q N 0.033 119.789 119.800 -0.074 0.000 2.230 312 Q HA -0.034 4.306 4.340 0.001 0.000 0.202 312 Q C 2.307 178.254 176.000 -0.089 0.000 0.963 312 Q CA 0.404 56.161 55.803 -0.077 0.000 0.866 312 Q CB 0.281 28.971 28.738 -0.080 0.000 0.931 312 Q HN 0.133 nan 8.270 nan 0.000 0.452 313 V N 1.171 121.021 119.914 -0.106 0.000 2.307 313 V HA -0.272 3.848 4.120 0.001 0.000 0.245 313 V C 2.215 178.224 176.094 -0.142 0.000 1.045 313 V CA 2.114 64.345 62.300 -0.115 0.000 1.024 313 V CB -0.501 31.262 31.823 -0.100 0.000 0.651 313 V HN 0.429 nan 8.190 nan 0.000 0.449 314 E N -0.009 120.094 120.200 -0.162 0.000 2.058 314 E HA -0.319 4.031 4.350 0.001 0.000 0.194 314 E C 2.210 178.743 176.600 -0.111 0.000 0.997 314 E CA 1.952 58.247 56.400 -0.176 0.000 0.801 314 E CB -0.136 29.476 29.700 -0.146 0.000 0.746 314 E HN 0.704 nan 8.360 nan 0.000 0.450 315 Q N 0.096 119.847 119.800 -0.081 0.000 2.079 315 Q HA -0.189 4.151 4.340 0.001 0.000 0.200 315 Q C 2.152 178.127 176.000 -0.042 0.000 0.974 315 Q CA 1.578 57.348 55.803 -0.055 0.000 0.840 315 Q CB -0.118 28.592 28.738 -0.047 0.000 0.898 315 Q HN 0.037 nan 8.270 nan 0.000 0.430 316 K N 1.241 121.614 120.400 -0.045 0.000 2.032 316 K HA -0.129 4.192 4.320 0.001 0.000 0.209 316 K C 1.542 178.143 176.600 0.001 0.000 1.048 316 K CA 1.397 57.670 56.287 -0.024 0.000 0.927 316 K CB -0.128 32.353 32.500 -0.031 0.000 0.712 316 K HN 0.159 nan 8.250 nan 0.000 0.441 317 L N -0.298 120.923 121.223 -0.004 0.000 2.567 317 L HA 0.287 4.628 4.340 0.001 0.000 0.225 317 L C 0.507 177.396 176.870 0.032 0.000 1.119 317 L CA 0.227 55.098 54.840 0.052 0.000 0.871 317 L CB -0.216 41.882 42.059 0.065 0.000 1.036 317 L HN 0.343 nan 8.230 nan 0.000 0.459 318 A N 0.874 123.685 122.820 -0.014 0.000 2.739 318 A HA -0.196 4.124 4.320 0.001 0.000 0.296 318 A C 0.294 177.855 177.584 -0.038 0.000 1.488 318 A CA 0.287 52.310 52.037 -0.023 0.000 0.746 318 A CB -2.384 16.612 19.000 -0.006 0.000 1.047 318 A HN 0.310 nan 8.150 nan 0.000 0.477 319 L N -0.054 121.113 121.223 -0.093 0.000 2.456 319 L HA 0.154 4.494 4.340 0.001 0.000 0.272 319 L C 1.211 178.021 176.870 -0.099 0.000 1.189 319 L CA 0.041 54.795 54.840 -0.143 0.000 0.846 319 L CB 0.463 42.324 42.059 -0.330 0.000 1.111 319 L HN 0.441 nan 8.230 nan 0.000 0.475 320 K N 3.417 123.776 120.400 -0.070 0.000 2.414 320 K HA 0.055 4.375 4.320 0.001 0.000 0.272 320 K C -1.564 175.001 176.600 -0.058 0.000 0.993 320 K CA -1.281 54.980 56.287 -0.044 0.000 0.964 320 K CB 0.337 32.828 32.500 -0.013 0.000 0.925 320 K HN 0.316 nan 8.250 nan 0.000 0.487 321 P HA -0.153 nan 4.420 nan 0.000 0.219 321 P C 0.186 177.471 177.300 -0.024 0.000 1.146 321 P CA 1.224 64.301 63.100 -0.038 0.000 0.808 321 P CB 0.269 31.954 31.700 -0.024 0.000 0.779 322 E N -0.605 119.591 120.200 -0.006 0.000 2.347 322 E HA -0.102 4.248 4.350 0.001 0.000 0.196 322 E C 1.789 178.408 176.600 0.032 0.000 1.008 322 E CA 0.674 57.085 56.400 0.019 0.000 0.852 322 E CB -0.531 29.188 29.700 0.031 0.000 0.783 322 E HN 0.154 nan 8.360 nan 0.000 0.505 323 K N 0.129 120.527 120.400 -0.003 0.000 2.063 323 K HA -0.047 4.274 4.320 0.001 0.000 0.208 323 K C 1.330 177.962 176.600 0.054 0.000 1.048 323 K CA 0.997 57.289 56.287 0.008 0.000 0.928 323 K CB -0.142 32.246 32.500 -0.186 0.000 0.713 323 K HN 0.244 nan 8.250 nan 0.000 0.442 324 M N 1.539 121.135 119.600 -0.006 0.000 2.581 324 M HA 0.033 4.513 4.480 0.001 0.000 0.224 324 M C 0.655 176.999 176.300 0.074 0.000 1.171 324 M CA 0.201 55.531 55.300 0.050 0.000 0.993 324 M CB -0.733 31.865 32.600 -0.004 0.000 1.685 324 M HN 0.010 nan 8.290 nan 0.000 0.479 325 N N 1.849 120.595 118.700 0.076 0.000 2.043 325 N HA -0.099 4.642 4.740 0.001 0.000 0.193 325 N C 1.800 177.367 175.510 0.094 0.000 1.037 325 N CA 1.854 54.948 53.050 0.072 0.000 0.851 325 N CB -0.176 38.351 38.487 0.067 0.000 1.027 325 N HN 0.406 nan 8.380 nan 0.000 0.422 326 A N 0.112 123.006 122.820 0.123 0.000 1.902 326 A HA -0.123 4.197 4.320 0.001 0.000 0.217 326 A C 2.370 180.040 177.584 0.142 0.000 1.181 326 A CA 2.044 54.162 52.037 0.136 0.000 0.623 326 A CB -1.101 17.993 19.000 0.156 0.000 0.818 326 A HN 0.329 nan 8.150 nan 0.000 0.443 327 T N -0.405 114.237 114.554 0.147 0.000 2.708 327 T HA -0.136 4.214 4.350 0.001 0.000 0.266 327 T C 2.068 176.827 174.700 0.098 0.000 1.037 327 T CA 1.596 63.777 62.100 0.136 0.000 1.146 327 T CB -0.226 68.736 68.868 0.158 0.000 0.865 327 T HN 0.504 nan 8.240 nan 0.000 0.435 328 R N 0.528 121.075 120.500 0.079 0.000 2.115 328 R HA -0.048 4.292 4.340 0.001 0.000 0.230 328 R C 2.533 178.866 176.300 0.056 0.000 1.111 328 R CA 1.147 57.278 56.100 0.051 0.000 0.976 328 R CB -0.150 30.170 30.300 0.033 0.000 0.870 328 R HN 0.354 nan 8.270 nan 0.000 0.445 329 E N 0.684 120.931 120.200 0.078 0.000 2.077 329 E HA -0.128 4.223 4.350 0.001 0.000 0.193 329 E C 1.737 178.413 176.600 0.127 0.000 0.989 329 E CA 1.196 57.648 56.400 0.086 0.000 0.800 329 E CB -0.028 29.732 29.700 0.101 0.000 0.746 329 E HN 0.023 nan 8.360 nan 0.000 0.452 330 V N 0.662 120.684 119.914 0.180 0.000 2.427 330 V HA -0.173 3.947 4.120 0.001 0.000 0.248 330 V C 2.366 178.574 176.094 0.189 0.000 1.051 330 V CA 1.461 63.932 62.300 0.286 0.000 1.048 330 V CB -0.530 31.439 31.823 0.244 0.000 0.666 330 V HN 0.333 nan 8.190 nan 0.000 0.456 331 L N 0.129 121.403 121.223 0.085 0.000 2.046 331 L HA -0.140 4.200 4.340 0.001 0.000 0.208 331 L C 2.595 179.468 176.870 0.004 0.000 1.077 331 L CA 2.451 57.305 54.840 0.024 0.000 0.747 331 L CB -0.753 41.304 42.059 -0.004 0.000 0.896 331 L HN 0.323 nan 8.230 nan 0.000 0.432 332 S N -0.989 114.712 115.700 0.002 0.000 2.355 332 S HA -0.187 4.284 4.470 0.001 0.000 0.222 332 S C 1.909 176.456 174.600 -0.088 0.000 1.031 332 S CA 1.497 59.674 58.200 -0.038 0.000 0.993 332 S CB -0.274 62.910 63.200 -0.025 0.000 0.859 332 S HN 0.637 nan 8.310 nan 0.000 0.453 333 E N -1.229 118.899 120.200 -0.120 0.000 2.072 333 E HA -0.074 4.276 4.350 0.001 0.000 0.190 333 E C 1.130 177.481 176.600 -0.415 0.000 0.982 333 E CA 1.330 57.523 56.400 -0.343 0.000 0.803 333 E CB -0.026 29.326 29.700 -0.581 0.000 0.755 333 E HN 0.728 nan 8.360 nan 0.000 0.453 334 Y N -1.251 119.057 120.300 0.015 0.000 2.432 334 Y HA 0.274 4.824 4.550 0.001 0.000 0.252 334 Y C 0.951 176.804 175.900 -0.078 0.000 1.097 334 Y CA -0.026 58.072 58.100 -0.003 0.000 1.250 334 Y CB 1.515 39.884 38.460 -0.151 0.000 1.245 334 Y HN 0.088 nan 8.280 nan 0.000 0.522 335 G N 1.729 110.551 108.800 0.037 0.000 2.693 335 G HA2 -0.327 3.634 3.960 0.001 0.000 0.226 335 G HA3 -0.327 3.634 3.960 0.001 0.000 0.226 335 G C -0.678 174.206 174.900 -0.027 0.000 1.354 335 G CA -0.352 44.736 45.100 -0.021 0.000 0.873 335 G HN 0.296 nan 8.290 nan 0.000 0.562 336 N N 0.437 119.113 118.700 -0.041 0.000 2.402 336 N HA 0.428 5.169 4.740 0.001 0.000 0.252 336 N C 0.962 176.474 175.510 0.004 0.000 1.118 336 N CA -0.159 52.867 53.050 -0.039 0.000 0.945 336 N CB 0.148 38.615 38.487 -0.034 0.000 1.147 336 N HN 0.483 nan 8.380 nan 0.000 0.495 337 M N 2.392 121.988 119.600 -0.006 0.000 2.738 337 M HA 0.091 4.571 4.480 0.001 0.000 0.295 337 M C 0.895 177.230 176.300 0.058 0.000 1.266 337 M CA -0.278 55.012 55.300 -0.016 0.000 0.985 337 M CB -0.448 32.047 32.600 -0.175 0.000 1.365 337 M HN 0.705 nan 8.290 nan 0.000 0.492 338 S N 0.940 116.725 115.700 0.142 0.000 3.736 338 S HA -0.313 4.157 4.470 0.001 0.000 0.627 338 S C 1.478 176.101 174.600 0.038 0.000 2.426 338 S CA 1.932 60.184 58.200 0.086 0.000 4.022 338 S CB -1.225 61.991 63.200 0.026 0.000 0.237 338 S HN 0.749 nan 8.310 nan 0.000 0.967 339 S N 1.508 117.185 115.700 -0.040 0.000 2.402 339 S HA -0.029 4.442 4.470 0.001 0.000 0.233 339 S C 2.033 176.653 174.600 0.032 0.000 1.030 339 S CA 2.120 60.291 58.200 -0.048 0.000 1.003 339 S CB -1.164 61.998 63.200 -0.064 0.000 0.813 339 S HN 1.715 nan 8.310 nan 0.000 0.477 340 A N 0.242 123.106 122.820 0.073 0.000 2.066 340 A HA 0.039 4.360 4.320 0.001 0.000 0.218 340 A C 2.444 180.155 177.584 0.211 0.000 1.157 340 A CA 0.944 53.072 52.037 0.152 0.000 0.670 340 A CB -1.496 17.620 19.000 0.193 0.000 0.804 340 A HN 0.690 nan 8.150 nan 0.000 0.453 341 C N -1.331 118.053 119.300 0.139 0.000 2.398 341 C HA -0.123 4.338 4.460 0.001 0.000 0.276 341 C C 2.660 177.759 174.990 0.182 0.000 1.222 341 C CA 1.523 60.609 59.018 0.113 0.000 1.746 341 C CB -1.207 26.621 27.740 0.148 0.000 2.039 341 C HN 0.445 nan 8.230 nan 0.000 0.470 342 V N 0.903 120.933 119.914 0.192 0.000 2.469 342 V HA -0.196 3.924 4.120 0.001 0.000 0.251 342 V C 2.202 178.361 176.094 0.108 0.000 1.064 342 V CA 2.073 64.454 62.300 0.135 0.000 1.066 342 V CB -0.417 31.472 31.823 0.111 0.000 0.667 342 V HN 0.590 nan 8.190 nan 0.000 0.461 343 L N -2.162 119.133 121.223 0.119 0.000 2.109 343 L HA -0.080 4.260 4.340 0.001 0.000 0.207 343 L C 2.353 179.269 176.870 0.078 0.000 1.086 343 L CA 1.256 56.137 54.840 0.069 0.000 0.760 343 L CB -0.646 41.434 42.059 0.036 0.000 0.910 343 L HN 0.251 nan 8.230 nan 0.000 0.437 344 F N 0.603 120.525 119.950 -0.045 0.000 2.171 344 F HA -0.190 4.337 4.527 0.001 0.000 0.300 344 F C 2.352 178.152 175.800 -0.001 0.000 1.090 344 F CA 1.415 59.371 58.000 -0.074 0.000 1.293 344 F CB -0.420 38.469 39.000 -0.185 0.000 1.013 344 F HN -0.067 nan 8.300 nan 0.000 0.486 345 I N -0.640 120.061 120.570 0.218 0.000 2.252 345 I HA -0.295 3.875 4.170 0.001 0.000 0.245 345 I C 2.257 178.451 176.117 0.127 0.000 1.102 345 I CA 1.031 62.432 61.300 0.167 0.000 1.385 345 I CB -0.521 37.572 38.000 0.154 0.000 1.064 345 I HN 0.085 nan 8.210 nan 0.000 0.414 346 L N 0.263 121.534 121.223 0.080 0.000 2.042 346 L HA -0.269 4.071 4.340 0.001 0.000 0.210 346 L C 2.269 179.244 176.870 0.174 0.000 1.076 346 L CA 1.451 56.333 54.840 0.070 0.000 0.749 346 L CB -0.649 41.405 42.059 -0.007 0.000 0.893 346 L HN 0.277 nan 8.230 nan 0.000 0.432 347 D N -0.095 120.362 120.400 0.096 0.000 2.097 347 D HA -0.239 4.401 4.640 0.001 0.000 0.195 347 D C 2.041 178.388 176.300 0.079 0.000 0.989 347 D CA 1.261 55.294 54.000 0.055 0.000 0.827 347 D CB 0.142 40.904 40.800 -0.062 0.000 0.966 347 D HN 0.222 nan 8.370 nan 0.000 0.456 348 E N 0.006 120.270 120.200 0.107 0.000 2.051 348 E HA -0.189 4.161 4.350 0.001 0.000 0.192 348 E C 2.211 178.876 176.600 0.109 0.000 0.991 348 E CA 1.174 57.647 56.400 0.122 0.000 0.799 348 E CB -0.501 29.298 29.700 0.164 0.000 0.748 348 E HN 0.383 nan 8.360 nan 0.000 0.449 349 M N 0.234 119.913 119.600 0.131 0.000 2.086 349 M HA -0.218 4.262 4.480 0.001 0.000 0.261 349 M C 2.214 178.570 176.300 0.094 0.000 1.067 349 M CA 2.396 57.771 55.300 0.126 0.000 1.116 349 M CB -0.174 32.522 32.600 0.161 0.000 1.348 349 M HN 0.144 nan 8.290 nan 0.000 0.407 350 R N 0.061 120.634 120.500 0.122 0.000 2.090 350 R HA -0.041 4.299 4.340 0.001 0.000 0.228 350 R C 1.819 178.103 176.300 -0.027 0.000 1.110 350 R CA 1.558 57.650 56.100 -0.012 0.000 0.973 350 R CB -0.799 29.446 30.300 -0.093 0.000 0.869 350 R HN 0.325 nan 8.270 nan 0.000 0.440 351 K N 0.403 120.809 120.400 0.010 0.000 2.026 351 K HA -0.023 4.298 4.320 0.001 0.000 0.208 351 K C 1.887 178.492 176.600 0.007 0.000 1.048 351 K CA 1.265 57.554 56.287 0.004 0.000 0.929 351 K CB 0.001 32.514 32.500 0.021 0.000 0.713 351 K HN 0.027 nan 8.250 nan 0.000 0.439 352 K N 0.602 121.017 120.400 0.025 0.000 2.097 352 K HA 0.003 4.323 4.320 0.001 0.000 0.205 352 K C 2.186 178.790 176.600 0.007 0.000 1.050 352 K CA 1.017 57.318 56.287 0.024 0.000 0.938 352 K CB -0.254 32.272 32.500 0.043 0.000 0.718 352 K HN -0.014 nan 8.250 nan 0.000 0.442 353 S N 0.628 116.324 115.700 -0.008 0.000 2.368 353 S HA -0.118 4.352 4.470 0.001 0.000 0.224 353 S C 2.076 176.652 174.600 -0.040 0.000 1.029 353 S CA 1.939 60.121 58.200 -0.031 0.000 0.988 353 S CB -0.354 62.805 63.200 -0.068 0.000 0.838 353 S HN 0.617 nan 8.310 nan 0.000 0.462 354 T N 0.486 115.012 114.554 -0.047 0.000 2.770 354 T HA -0.112 4.238 4.350 0.001 0.000 0.263 354 T C 1.865 176.549 174.700 -0.028 0.000 1.039 354 T CA 1.278 63.350 62.100 -0.047 0.000 1.142 354 T CB -0.582 68.252 68.868 -0.056 0.000 0.868 354 T HN 0.413 nan 8.240 nan 0.000 0.435 355 Q N 1.443 121.233 119.800 -0.017 0.000 2.077 355 Q HA -0.175 4.165 4.340 0.001 0.000 0.206 355 Q C 1.268 177.264 176.000 -0.006 0.000 0.989 355 Q CA 1.782 57.580 55.803 -0.008 0.000 0.853 355 Q CB -0.285 28.454 28.738 0.002 0.000 0.907 355 Q HN 0.448 nan 8.270 nan 0.000 0.418 356 N N -0.338 118.359 118.700 -0.005 0.000 2.434 356 N HA 0.091 4.832 4.740 0.001 0.000 0.196 356 N C 0.175 175.681 175.510 -0.007 0.000 1.183 356 N CA 0.918 53.966 53.050 -0.002 0.000 0.849 356 N CB 0.475 38.964 38.487 0.004 0.000 0.992 356 N HN 0.464 nan 8.380 nan 0.000 0.460 357 G N 0.586 109.377 108.800 -0.014 0.000 2.249 357 G HA2 -0.284 3.677 3.960 0.001 0.000 0.273 357 G HA3 -0.284 3.677 3.960 0.001 0.000 0.273 357 G C 0.076 174.965 174.900 -0.018 0.000 1.036 357 G CA 0.076 45.166 45.100 -0.017 0.000 0.824 357 G HN 0.301 nan 8.290 nan 0.000 0.504 358 L N -1.139 120.071 121.223 -0.023 0.000 2.475 358 L HA 0.305 4.646 4.340 0.001 0.000 0.253 358 L C 1.946 178.795 176.870 -0.035 0.000 1.198 358 L CA -0.529 54.297 54.840 -0.023 0.000 0.814 358 L CB 0.259 42.305 42.059 -0.022 0.000 1.134 358 L HN -0.016 nan 8.230 nan 0.000 0.478 359 K N -0.169 120.213 120.400 -0.030 0.000 2.228 359 K HA 0.021 4.341 4.320 0.001 0.000 0.202 359 K C 0.571 177.134 176.600 -0.060 0.000 1.051 359 K CA 0.792 57.057 56.287 -0.037 0.000 0.960 359 K CB 0.136 32.624 32.500 -0.021 0.000 0.743 359 K HN 0.847 nan 8.250 nan 0.000 0.458 360 T N -2.995 111.513 114.554 -0.077 0.000 2.865 360 T HA 0.144 4.495 4.350 0.001 0.000 0.294 360 T C 1.036 175.627 174.700 -0.180 0.000 1.119 360 T CA -0.602 61.423 62.100 -0.125 0.000 1.007 360 T CB 1.714 70.513 68.868 -0.114 0.000 1.225 360 T HN 0.038 nan 8.240 nan 0.000 0.515 361 T N -2.217 112.165 114.554 -0.286 0.000 3.072 361 T HA 0.186 4.536 4.350 0.001 0.000 0.266 361 T C 1.483 175.956 174.700 -0.378 0.000 1.127 361 T CA 0.652 62.519 62.100 -0.388 0.000 1.107 361 T CB -0.627 67.806 68.868 -0.724 0.000 0.910 361 T HN 1.003 nan 8.240 nan 0.000 0.513 362 G N 1.097 109.614 108.800 -0.471 0.000 3.943 362 G HA2 0.412 4.373 3.960 0.001 0.000 0.275 362 G HA3 0.412 4.373 3.960 0.001 0.000 0.275 362 G C -0.087 174.613 174.900 -0.334 0.000 1.234 362 G CA -0.679 43.874 45.100 -0.912 0.000 1.522 362 G HN 0.533 nan 8.290 nan 0.000 0.636 363 E N -1.112 119.003 120.200 -0.140 0.000 2.791 363 E HA -0.274 4.076 4.350 0.001 0.000 0.271 363 E C 1.511 178.122 176.600 0.018 0.000 1.044 363 E CA 0.547 56.943 56.400 -0.006 0.000 0.814 363 E CB -1.416 28.333 29.700 0.082 0.000 1.400 363 E HN 1.277 nan 8.360 nan 0.000 0.423 364 G N -0.698 108.091 108.800 -0.018 0.000 2.179 364 G HA2 -0.323 3.637 3.960 0.001 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.001 0.000 0.260 364 G C 0.267 175.199 174.900 0.052 0.000 0.977 364 G CA 0.603 45.708 45.100 0.010 0.000 0.641 364 G HN 0.254 nan 8.290 nan 0.000 0.533 365 L N -0.459 120.828 121.223 0.108 0.000 2.332 365 L HA 0.618 4.958 4.340 0.001 0.000 0.269 365 L C 1.492 178.493 176.870 0.218 0.000 1.016 365 L CA -0.437 54.522 54.840 0.198 0.000 0.809 365 L CB 1.366 43.618 42.059 0.322 0.000 1.280 365 L HN 0.216 nan 8.230 nan 0.000 0.447 366 E N 0.721 121.028 120.200 0.179 0.000 2.042 366 E HA -0.024 4.327 4.350 0.001 0.000 0.189 366 E C -0.449 176.129 176.600 -0.037 0.000 0.974 366 E CA 0.560 56.958 56.400 -0.003 0.000 0.806 366 E CB 0.211 29.846 29.700 -0.110 0.000 0.769 366 E HN 0.481 nan 8.360 nan 0.000 0.451 367 W N -0.397 121.028 121.300 0.207 0.000 2.570 367 W HA 0.619 5.279 4.660 0.001 0.000 0.337 367 W C 0.190 176.438 176.519 -0.451 0.000 1.067 367 W CA -0.441 56.926 57.345 0.037 0.000 1.229 367 W CB 1.913 31.422 29.460 0.082 0.000 1.355 367 W HN 0.109 nan 8.180 nan 0.000 0.555 368 G N 0.186 108.600 108.800 -0.643 0.000 2.708 368 G HA2 0.614 4.575 3.960 0.001 0.000 0.289 368 G HA3 0.614 4.575 3.960 0.001 0.000 0.289 368 G C -2.254 172.282 174.900 -0.606 0.000 1.416 368 G CA -0.798 43.385 45.100 -1.528 0.000 0.829 368 G HN 0.476 nan 8.290 nan 0.000 0.480 369 V N 0.128 119.633 119.914 -0.681 0.000 2.760 369 V HA 0.805 4.925 4.120 0.001 0.000 0.309 369 V C -1.260 174.465 176.094 -0.616 0.000 1.077 369 V CA -0.888 61.059 62.300 -0.588 0.000 0.910 369 V CB 1.701 33.100 31.823 -0.706 0.000 1.008 369 V HN 0.853 nan 8.190 nan 0.000 0.424 370 L N 6.356 127.235 121.223 -0.574 0.000 2.356 370 L HA 0.720 5.060 4.340 0.001 0.000 0.277 370 L C -1.661 174.888 176.870 -0.536 0.000 0.996 370 L CA -0.244 54.354 54.840 -0.403 0.000 0.822 370 L CB 1.560 43.475 42.059 -0.240 0.000 1.256 370 L HN 0.651 nan 8.230 nan 0.000 0.413 371 F N 2.746 122.589 119.950 -0.177 0.000 2.495 371 F HA 0.699 5.227 4.527 0.001 0.000 0.327 371 F C 0.752 176.240 175.800 -0.520 0.000 1.103 371 F CA -0.717 57.080 58.000 -0.338 0.000 0.949 371 F CB 2.219 41.004 39.000 -0.359 0.000 1.142 371 F HN 0.506 nan 8.300 nan 0.000 0.457 372 G N 2.334 110.960 108.800 -0.290 0.000 2.420 372 G HA2 0.697 4.658 3.960 0.001 0.000 0.331 372 G HA3 0.697 4.658 3.960 0.001 0.000 0.331 372 G C -1.732 172.927 174.900 -0.403 0.000 1.168 372 G CA -0.489 44.422 45.100 -0.315 0.000 0.936 372 G HN 0.491 nan 8.290 nan 0.000 0.479 373 F N 0.520 120.573 119.950 0.171 0.000 2.547 373 F HA 0.757 5.284 4.527 0.001 0.000 0.316 373 F C 0.655 176.555 175.800 0.166 0.000 1.121 373 F CA -0.488 57.608 58.000 0.161 0.000 0.911 373 F CB 2.919 42.018 39.000 0.165 0.000 1.179 373 F HN 0.867 nan 8.300 nan 0.000 0.443 374 G N 1.834 110.885 108.800 0.417 0.000 2.561 374 G HA2 0.531 4.491 3.960 0.001 0.000 0.310 374 G HA3 0.531 4.491 3.960 0.001 0.000 0.310 374 G C -3.388 171.745 174.900 0.389 0.000 1.292 374 G CA -1.392 43.936 45.100 0.380 0.000 0.811 374 G HN 0.195 nan 8.290 nan 0.000 0.482 375 P HA 0.311 nan 4.420 nan 0.000 0.263 375 P C 0.826 178.299 177.300 0.289 0.000 1.175 375 P CA 1.961 65.242 63.100 0.301 0.000 0.761 375 P CB 1.048 32.921 31.700 0.288 0.000 0.794 376 G N 2.551 111.455 108.800 0.175 0.000 4.077 376 G HA2 -0.145 3.815 3.960 0.001 0.000 0.199 376 G HA3 -0.145 3.815 3.960 0.001 0.000 0.199 376 G C -0.290 174.655 174.900 0.075 0.000 1.302 376 G CA -0.458 44.707 45.100 0.109 0.000 0.918 376 G HN 0.583 nan 8.290 nan 0.000 0.369 377 L N 3.364 124.626 121.223 0.066 0.000 2.477 377 L HA 0.578 4.918 4.340 0.001 0.000 0.272 377 L C -0.166 176.733 176.870 0.047 0.000 1.157 377 L CA 0.312 55.200 54.840 0.079 0.000 0.889 377 L CB 0.885 42.982 42.059 0.063 0.000 1.158 377 L HN 0.222 nan 8.230 nan 0.000 0.473 378 T N 6.639 121.217 114.554 0.039 0.000 2.795 378 T HA 0.506 4.856 4.350 0.001 0.000 0.282 378 T C -0.080 174.608 174.700 -0.020 0.000 0.980 378 T CA -0.199 61.829 62.100 -0.119 0.000 1.012 378 T CB 0.905 69.452 68.868 -0.536 0.000 0.936 378 T HN 0.392 nan 8.240 nan 0.000 0.457 379 I N 3.143 123.705 120.570 -0.013 0.000 2.362 379 I HA 0.306 4.476 4.170 0.001 0.000 0.289 379 I C 0.280 176.396 176.117 -0.001 0.000 0.994 379 I CA -0.756 60.609 61.300 0.109 0.000 1.158 379 I CB 1.347 39.459 38.000 0.186 0.000 1.315 379 I HN 0.406 nan 8.210 nan 0.000 0.451 380 E N 4.863 125.054 120.200 -0.015 0.000 2.175 380 E HA 0.426 4.777 4.350 0.001 0.000 0.278 380 E C -0.811 175.812 176.600 0.038 0.000 0.969 380 E CA -0.363 56.006 56.400 -0.050 0.000 0.796 380 E CB 2.259 31.919 29.700 -0.067 0.000 1.104 380 E HN 0.437 nan 8.360 nan 0.000 0.395 381 T N 1.558 116.103 114.554 -0.015 0.000 2.824 381 T HA 0.422 4.773 4.350 0.001 0.000 0.282 381 T C -0.448 174.154 174.700 -0.163 0.000 0.993 381 T CA -0.560 61.488 62.100 -0.085 0.000 0.967 381 T CB 1.394 70.324 68.868 0.103 0.000 0.960 381 T HN 0.091 nan 8.240 nan 0.000 0.441 382 V N 3.650 123.418 119.914 -0.242 0.000 2.443 382 V HA 0.369 4.489 4.120 0.001 0.000 0.293 382 V C -0.110 175.883 176.094 -0.168 0.000 1.021 382 V CA -0.858 61.343 62.300 -0.164 0.000 0.848 382 V CB 1.839 33.568 31.823 -0.157 0.000 0.998 382 V HN 0.727 nan 8.190 nan 0.000 0.424 383 V N 6.928 126.812 119.914 -0.049 0.000 2.461 383 V HA 0.425 4.545 4.120 0.001 0.000 0.275 383 V C 0.028 176.152 176.094 0.050 0.000 1.047 383 V CA -0.066 62.188 62.300 -0.076 0.000 0.955 383 V CB 1.230 32.952 31.823 -0.168 0.000 0.988 383 V HN 0.620 nan 8.190 nan 0.000 0.471 384 L N 5.223 126.478 121.223 0.053 0.000 2.333 384 L HA 0.707 5.047 4.340 0.001 0.000 0.269 384 L C -0.079 176.930 176.870 0.231 0.000 1.010 384 L CA -0.750 54.173 54.840 0.138 0.000 0.818 384 L CB 2.058 44.172 42.059 0.091 0.000 1.306 384 L HN 0.531 nan 8.230 nan 0.000 0.430 385 R N 0.583 121.184 120.500 0.169 0.000 2.562 385 R HA 0.500 4.841 4.340 0.001 0.000 0.298 385 R C -0.240 176.184 176.300 0.206 0.000 0.961 385 R CA -0.401 55.647 56.100 -0.087 0.000 0.881 385 R CB 1.883 31.862 30.300 -0.535 0.000 1.159 385 R HN 0.842 nan 8.270 nan 0.000 0.450 386 S N 1.690 117.532 115.700 0.237 0.000 2.626 386 S HA 0.355 4.826 4.470 0.001 0.000 0.257 386 S C -0.109 174.428 174.600 -0.104 0.000 1.288 386 S CA -0.670 57.570 58.200 0.068 0.000 0.980 386 S CB 1.297 64.469 63.200 -0.045 0.000 0.975 386 S HN 0.282 nan 8.310 nan 0.000 0.577 387 V N 0.933 120.719 119.914 -0.212 0.000 2.604 387 V HA 0.689 4.810 4.120 0.001 0.000 0.305 387 V C 0.529 176.525 176.094 -0.163 0.000 1.043 387 V CA -0.758 61.436 62.300 -0.177 0.000 0.888 387 V CB 1.285 32.993 31.823 -0.193 0.000 0.995 387 V HN 1.231 nan 8.190 nan 0.000 0.429 388 A N 5.002 127.753 122.820 -0.115 0.000 2.546 388 A HA 0.541 4.861 4.320 0.001 0.000 0.243 388 A C 0.109 177.635 177.584 -0.098 0.000 1.063 388 A CA 0.302 52.283 52.037 -0.093 0.000 0.757 388 A CB -0.492 18.468 19.000 -0.067 0.000 0.991 388 A HN 0.982 nan 8.150 nan 0.000 0.503 389 I N 0.000 120.515 120.570 -0.091 0.000 2.984 389 I HA 0.000 4.170 4.170 0.001 0.000 0.288 389 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 389 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494