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 2gb3_1_A DATA FIRST_RESID 4 DATA SEQUENCE FSDRVLLTEE SPIRKLVPFA EXAKKRGVRI HHLNIGQPDL KTPEVFFERI DATA SEQUENCE YENKPEVVYY SHSAGIWELR EAFASYYKRR QRVDVKPENV LVTNGGSEAI DATA SEQUENCE LFSFAVIANP GDEILVLEPF YANYNAFAKI AGVKLIPVTR RXEEGFAIPQ DATA SEQUENCE NLESFINERT KGIVLSNPCN PTGVVYGKDE XRYLVEIAER HGLFLIVDEV DATA SEQUENCE YSEIVFRGEF ASALSIESDK VVVIDSVSXK FSACGARVGC LITRNEELIS DATA SEQUENCE HAXKLAQGRL APPLLEQIGS VGLLNLDDSF FDFVRETYRE RVETVLKKLE DATA SEQUENCE EHGLKRFTKP SGAFYITAEL PVEDAEEFAR WXLTDFNXDG ETTXVAPLRG DATA SEQUENCE FYLTPGLGKK EIRIACVLEK DLLSRAIDVL XEGLKXFCS 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.807 175.800 0.011 0.000 0.967 4 F CA 0.000 58.006 58.000 0.010 0.000 1.383 4 F CB 0.000 39.005 39.000 0.009 0.000 1.145 5 S N 0.085 115.921 115.700 0.227 0.000 2.576 5 S HA 0.184 4.696 4.470 0.071 0.000 0.276 5 S C 0.224 174.888 174.600 0.107 0.000 1.339 5 S CA -0.398 57.877 58.200 0.125 0.000 1.039 5 S CB 1.046 64.308 63.200 0.103 0.000 0.902 5 S HN 0.547 nan 8.310 nan 0.000 0.516 6 D N 1.487 121.931 120.400 0.074 0.000 2.123 6 D HA -0.145 4.537 4.640 0.071 0.000 0.196 6 D C 1.959 178.289 176.300 0.051 0.000 0.992 6 D CA 1.306 55.341 54.000 0.058 0.000 0.833 6 D CB -0.358 40.470 40.800 0.046 0.000 0.954 6 D HN 0.706 nan 8.370 nan 0.000 0.455 7 R N 0.623 121.154 120.500 0.051 0.000 2.134 7 R HA -0.206 4.177 4.340 0.071 0.000 0.248 7 R C 2.017 178.336 176.300 0.031 0.000 1.143 7 R CA 2.253 58.379 56.100 0.044 0.000 0.957 7 R CB -0.191 30.140 30.300 0.052 0.000 0.867 7 R HN 0.336 nan 8.270 nan 0.000 0.441 8 V N -2.594 117.340 119.914 0.034 0.000 3.307 8 V HA 0.069 4.232 4.120 0.071 0.000 0.253 8 V C 2.030 178.119 176.094 -0.009 0.000 1.149 8 V CA 0.614 62.916 62.300 0.002 0.000 1.112 8 V CB -0.088 31.726 31.823 -0.015 0.000 0.777 8 V HN 0.181 nan 8.190 nan 0.000 0.464 9 L N -0.081 121.156 121.223 0.024 0.000 2.109 9 L HA 0.052 4.435 4.340 0.071 0.000 0.207 9 L C 2.538 179.416 176.870 0.014 0.000 1.086 9 L CA 1.444 56.298 54.840 0.023 0.000 0.760 9 L CB -0.365 41.730 42.059 0.060 0.000 0.910 9 L HN 0.298 nan 8.230 nan 0.000 0.437 10 L N -1.030 120.204 121.223 0.019 0.000 2.313 10 L HA -0.026 4.356 4.340 0.071 0.000 0.214 10 L C 0.708 177.580 176.870 0.004 0.000 1.119 10 L CA 0.282 55.132 54.840 0.016 0.000 0.809 10 L CB -0.676 41.397 42.059 0.024 0.000 0.933 10 L HN 0.112 nan 8.230 nan 0.000 0.449 11 T N 1.653 116.203 114.554 -0.007 0.000 2.743 11 T HA 0.296 4.688 4.350 0.071 0.000 0.290 11 T C 0.451 175.132 174.700 -0.031 0.000 0.908 11 T CA -0.046 62.039 62.100 -0.024 0.000 1.092 11 T CB 0.564 69.410 68.868 -0.037 0.000 0.882 11 T HN 0.390 nan 8.240 nan 0.000 0.531 12 E N 2.805 122.988 120.200 -0.028 0.000 2.349 12 E HA 0.273 4.665 4.350 0.071 0.000 0.262 12 E C 0.063 176.637 176.600 -0.043 0.000 1.088 12 E CA -0.744 55.640 56.400 -0.026 0.000 0.899 12 E CB 0.453 30.145 29.700 -0.014 0.000 1.044 12 E HN 0.799 nan 8.360 nan 0.000 0.420 13 E N 0.381 120.559 120.200 -0.037 0.000 2.366 13 E HA 0.276 4.669 4.350 0.071 0.000 0.266 13 E C -0.057 176.513 176.600 -0.051 0.000 1.051 13 E CA -0.114 56.258 56.400 -0.047 0.000 0.884 13 E CB 0.834 30.514 29.700 -0.034 0.000 1.006 13 E HN 0.556 nan 8.360 nan 0.000 0.417 14 S N 3.874 119.527 115.700 -0.078 0.000 2.593 14 S HA -0.008 4.504 4.470 0.071 0.000 0.300 14 S C -1.727 172.846 174.600 -0.046 0.000 1.267 14 S CA -1.030 57.111 58.200 -0.098 0.000 1.065 14 S CB 0.533 63.652 63.200 -0.135 0.000 0.807 14 S HN 0.414 nan 8.310 nan 0.000 0.499 15 P HA -0.080 nan 4.420 nan 0.000 0.219 15 P C 1.110 178.427 177.300 0.028 0.000 1.146 15 P CA 1.132 64.237 63.100 0.008 0.000 0.808 15 P CB 0.037 31.748 31.700 0.017 0.000 0.779 16 I N -1.269 119.309 120.570 0.014 0.000 2.193 16 I HA -0.195 4.017 4.170 0.071 0.000 0.240 16 I C 2.354 178.500 176.117 0.049 0.000 1.084 16 I CA 1.246 62.572 61.300 0.044 0.000 1.365 16 I CB -0.390 37.636 38.000 0.043 0.000 1.064 16 I HN -0.225 nan 8.210 nan 0.000 0.410 17 R N 1.544 122.056 120.500 0.019 0.000 2.127 17 R HA -0.153 4.229 4.340 0.071 0.000 0.238 17 R C 2.467 178.800 176.300 0.054 0.000 1.134 17 R CA 1.779 57.893 56.100 0.024 0.000 0.975 17 R CB -1.045 29.250 30.300 -0.009 0.000 0.865 17 R HN 0.345 nan 8.270 nan 0.000 0.447 18 K N 0.645 121.087 120.400 0.069 0.000 2.362 18 K HA 0.012 4.375 4.320 0.071 0.000 0.200 18 K C 1.818 178.571 176.600 0.255 0.000 1.046 18 K CA 1.391 57.755 56.287 0.128 0.000 0.952 18 K CB -0.638 31.933 32.500 0.118 0.000 0.753 18 K HN 0.252 nan 8.250 nan 0.000 0.466 19 L N -0.172 121.174 121.223 0.206 0.000 2.529 19 L HA 0.016 4.399 4.340 0.071 0.000 0.223 19 L C 2.219 179.245 176.870 0.258 0.000 1.113 19 L CA 0.037 55.040 54.840 0.272 0.000 0.861 19 L CB 0.112 42.240 42.059 0.115 0.000 1.012 19 L HN 0.103 nan 8.230 nan 0.000 0.461 20 V N 0.937 120.944 119.914 0.156 0.000 2.287 20 V HA -0.178 3.985 4.120 0.071 0.000 0.248 20 V C -0.080 176.051 176.094 0.060 0.000 1.053 20 V CA 2.053 64.412 62.300 0.099 0.000 1.027 20 V CB -1.515 30.340 31.823 0.054 0.000 0.646 20 V HN 0.358 nan 8.190 nan 0.000 0.447 21 P HA -0.127 nan 4.420 nan 0.000 0.216 21 P C 1.559 178.759 177.300 -0.167 0.000 1.150 21 P CA 1.569 64.579 63.100 -0.150 0.000 0.837 21 P CB -0.145 31.361 31.700 -0.322 0.000 0.786 22 F N -0.231 119.718 119.950 -0.002 0.000 2.259 22 F HA -0.036 4.536 4.527 0.075 0.000 0.298 22 F C 2.465 178.254 175.800 -0.019 0.000 1.088 22 F CA 1.082 59.075 58.000 -0.011 0.000 1.358 22 F CB -1.333 37.662 39.000 -0.010 0.000 1.040 22 F HN -0.110 nan 8.300 nan 0.000 0.505 23 A N -0.248 122.675 122.820 0.171 0.000 1.873 23 A HA -0.096 4.266 4.320 0.071 0.000 0.215 23 A C 1.437 179.055 177.584 0.056 0.000 1.186 23 A CA 1.146 53.240 52.037 0.094 0.000 0.616 23 A CB -0.817 18.251 19.000 0.113 0.000 0.823 23 A HN 0.217 nan 8.150 nan 0.000 0.442 27 K N 1.011 121.399 120.400 -0.020 0.000 2.097 27 K HA -0.035 4.327 4.320 0.071 0.000 0.206 27 K C 1.754 178.340 176.600 -0.024 0.000 1.049 27 K CA 1.923 58.197 56.287 -0.022 0.000 0.933 27 K CB -0.691 31.808 32.500 -0.002 0.000 0.717 27 K HN 0.339 nan 8.250 nan 0.000 0.442 28 K N 0.182 120.569 120.400 -0.021 0.000 2.147 28 K HA -0.072 4.291 4.320 0.071 0.000 0.205 28 K C 2.228 178.811 176.600 -0.028 0.000 1.049 28 K CA 1.061 57.334 56.287 -0.023 0.000 0.936 28 K CB -0.105 32.382 32.500 -0.022 0.000 0.722 28 K HN 0.326 nan 8.250 nan 0.000 0.446 29 R N -0.271 120.209 120.500 -0.033 0.000 2.323 29 R HA 0.084 4.467 4.340 0.071 0.000 0.198 29 R C 1.041 177.314 176.300 -0.046 0.000 0.988 29 R CA 0.583 56.659 56.100 -0.040 0.000 1.041 29 R CB -0.999 29.274 30.300 -0.046 0.000 0.926 29 R HN 0.593 nan 8.270 nan 0.000 0.476 30 G N 0.031 108.804 108.800 -0.045 0.000 2.370 30 G HA2 -0.207 3.796 3.960 0.071 0.000 0.268 30 G HA3 -0.207 3.796 3.960 0.071 0.000 0.268 30 G C -0.251 174.611 174.900 -0.064 0.000 1.122 30 G CA -0.018 45.053 45.100 -0.049 0.000 0.963 30 G HN 0.380 nan 8.290 nan 0.000 0.500 31 V N 0.615 120.487 119.914 -0.071 0.000 2.487 31 V HA 0.530 4.693 4.120 0.071 0.000 0.298 31 V C 0.779 176.807 176.094 -0.110 0.000 1.028 31 V CA -1.013 61.229 62.300 -0.096 0.000 0.860 31 V CB 1.825 33.586 31.823 -0.104 0.000 0.991 31 V HN 0.532 nan 8.190 nan 0.000 0.427 32 R N 4.972 125.388 120.500 -0.140 0.000 2.248 32 R HA 0.499 4.881 4.340 0.071 0.000 0.328 32 R C -0.869 175.236 176.300 -0.324 0.000 1.067 32 R CA -0.248 55.735 56.100 -0.195 0.000 0.924 32 R CB 0.313 30.497 30.300 -0.192 0.000 1.013 32 R HN 0.679 nan 8.270 nan 0.000 0.454 33 I N 4.687 125.073 120.570 -0.306 0.000 2.353 33 I HA 0.188 4.400 4.170 0.071 0.000 0.293 33 I C 0.127 175.939 176.117 -0.507 0.000 0.992 33 I CA -0.812 60.246 61.300 -0.404 0.000 1.268 33 I CB 1.358 39.111 38.000 -0.412 0.000 1.387 33 I HN 0.455 nan 8.210 nan 0.000 0.478 34 H N 5.474 124.419 119.070 -0.209 0.000 2.761 34 H HA 0.229 4.819 4.556 0.057 0.000 0.284 34 H C -0.662 174.561 175.328 -0.175 0.000 1.105 34 H CA -0.530 55.444 56.048 -0.123 0.000 1.352 34 H CB 0.149 29.878 29.762 -0.056 0.000 1.423 34 H HN 0.480 nan 8.280 nan 0.000 0.464 35 H N 3.870 122.998 119.070 0.097 0.000 3.004 35 H HA 0.097 4.692 4.556 0.065 0.000 0.267 35 H C 0.874 176.248 175.328 0.077 0.000 1.165 35 H CA -0.084 56.007 56.048 0.072 0.000 1.450 35 H CB 0.477 30.270 29.762 0.051 0.000 1.488 35 H HN 0.509 nan 8.280 nan 0.000 0.478 36 L N 2.550 123.863 121.223 0.150 0.000 3.014 36 L HA 0.097 4.480 4.340 0.071 0.000 0.263 36 L C 1.115 178.077 176.870 0.153 0.000 1.207 36 L CA -0.099 54.816 54.840 0.125 0.000 1.017 36 L CB 0.068 42.174 42.059 0.078 0.000 1.360 36 L HN 0.646 nan 8.230 nan 0.000 0.560 37 N N 0.660 119.466 118.700 0.178 0.000 2.325 37 N HA 0.105 4.888 4.740 0.071 0.000 0.182 37 N C 0.418 176.061 175.510 0.221 0.000 1.088 37 N CA 0.191 53.352 53.050 0.185 0.000 0.879 37 N CB 0.805 39.390 38.487 0.163 0.000 0.983 37 N HN 0.251 nan 8.380 nan 0.000 0.471 38 I N -0.200 120.505 120.570 0.225 0.000 2.530 38 I HA 0.371 4.584 4.170 0.071 0.000 0.297 38 I C 0.705 177.001 176.117 0.299 0.000 1.011 38 I CA -1.337 60.104 61.300 0.235 0.000 1.107 38 I CB 2.215 40.307 38.000 0.154 0.000 1.285 38 I HN -0.065 nan 8.210 nan 0.000 0.436 39 G N 3.174 112.221 108.800 0.412 0.000 3.414 39 G HA2 0.042 4.045 3.960 0.071 0.000 0.258 39 G HA3 0.042 4.045 3.960 0.071 0.000 0.258 39 G C 0.235 175.346 174.900 0.352 0.000 1.348 39 G CA -0.061 45.375 45.100 0.560 0.000 1.319 39 G HN 0.537 nan 8.290 nan 0.000 0.555 40 Q N 1.383 121.290 119.800 0.179 0.000 2.337 40 Q HA 0.376 4.758 4.340 0.071 0.000 0.255 40 Q C -2.426 173.581 176.000 0.011 0.000 0.997 40 Q CA -2.210 53.653 55.803 0.100 0.000 0.925 40 Q CB 1.179 29.955 28.738 0.065 0.000 1.212 40 Q HN 0.042 nan 8.270 nan 0.000 0.436 41 P HA 0.030 nan 4.420 nan 0.000 0.269 41 P C -0.472 176.817 177.300 -0.017 0.000 1.209 41 P CA -0.008 63.063 63.100 -0.048 0.000 0.776 41 P CB 0.705 32.440 31.700 0.057 0.000 0.876 42 D N 1.875 122.249 120.400 -0.043 0.000 2.349 42 D HA 0.002 4.684 4.640 0.071 0.000 0.214 42 D C 0.317 176.610 176.300 -0.011 0.000 1.063 42 D CA 0.267 54.252 54.000 -0.026 0.000 0.847 42 D CB -0.373 40.403 40.800 -0.039 0.000 0.933 42 D HN 0.235 nan 8.370 nan 0.000 0.513 43 L N 0.966 122.186 121.223 -0.006 0.000 2.456 43 L HA 0.112 4.494 4.340 0.071 0.000 0.272 43 L C 1.017 177.931 176.870 0.072 0.000 1.189 43 L CA -0.350 54.509 54.840 0.032 0.000 0.846 43 L CB 0.481 42.568 42.059 0.046 0.000 1.111 43 L HN -0.241 nan 8.230 nan 0.000 0.475 44 K N 1.828 122.279 120.400 0.085 0.000 2.451 44 K HA 0.085 4.448 4.320 0.071 0.000 0.280 44 K C -0.113 176.565 176.600 0.130 0.000 1.020 44 K CA 0.032 56.375 56.287 0.092 0.000 1.008 44 K CB 0.344 32.889 32.500 0.074 0.000 0.917 44 K HN 0.524 nan 8.250 nan 0.000 0.478 45 T N 5.832 120.465 114.554 0.132 0.000 2.853 45 T HA 0.119 4.512 4.350 0.071 0.000 0.298 45 T C -2.150 172.638 174.700 0.146 0.000 0.978 45 T CA -1.028 61.131 62.100 0.098 0.000 1.152 45 T CB 0.308 69.187 68.868 0.019 0.000 0.914 45 T HN 0.260 nan 8.240 nan 0.000 0.539 46 P HA 0.050 nan 4.420 nan 0.000 0.264 46 P C 0.762 178.133 177.300 0.118 0.000 1.183 46 P CA 0.012 63.127 63.100 0.026 0.000 0.763 46 P CB 0.550 32.127 31.700 -0.204 0.000 0.807 47 E N 3.243 123.524 120.200 0.136 0.000 2.209 47 E HA -0.159 4.233 4.350 0.071 0.000 0.196 47 E C 1.606 178.314 176.600 0.179 0.000 0.993 47 E CA 0.999 57.533 56.400 0.223 0.000 0.819 47 E CB -0.839 28.920 29.700 0.099 0.000 0.745 47 E HN 0.189 nan 8.360 nan 0.000 0.477 48 V N 0.042 119.983 119.914 0.046 0.000 2.453 48 V HA -0.248 3.915 4.120 0.071 0.000 0.252 48 V C 1.950 178.028 176.094 -0.027 0.000 1.068 48 V CA 2.161 64.452 62.300 -0.015 0.000 1.070 48 V CB -0.576 31.191 31.823 -0.094 0.000 0.664 48 V HN 0.498 nan 8.190 nan 0.000 0.461 49 F N 0.552 120.376 119.950 -0.210 0.000 2.095 49 F HA -0.190 4.381 4.527 0.074 0.000 0.298 49 F C 1.810 177.407 175.800 -0.338 0.000 1.104 49 F CA 2.392 60.177 58.000 -0.359 0.000 1.232 49 F CB -0.443 38.226 39.000 -0.552 0.000 0.987 49 F HN 0.278 nan 8.300 nan 0.000 0.475 50 F N 0.181 120.152 119.950 0.035 0.000 2.234 50 F HA -0.041 4.528 4.527 0.069 0.000 0.296 50 F C 2.739 178.504 175.800 -0.058 0.000 1.089 50 F CA 1.199 59.171 58.000 -0.045 0.000 1.343 50 F CB -1.423 37.605 39.000 0.046 0.000 1.040 50 F HN -0.057 nan 8.300 nan 0.000 0.498 51 E N 0.643 120.929 120.200 0.143 0.000 2.031 51 E HA -0.176 4.217 4.350 0.071 0.000 0.193 51 E C 2.515 179.150 176.600 0.059 0.000 0.994 51 E CA 1.343 57.805 56.400 0.104 0.000 0.800 51 E CB -0.301 29.438 29.700 0.064 0.000 0.752 51 E HN 0.219 nan 8.360 nan 0.000 0.447 52 R N -0.189 120.285 120.500 -0.043 0.000 2.103 52 R HA -0.070 4.313 4.340 0.071 0.000 0.242 52 R C 2.590 178.824 176.300 -0.110 0.000 1.142 52 R CA 1.781 57.825 56.100 -0.093 0.000 0.960 52 R CB -0.914 29.289 30.300 -0.162 0.000 0.858 52 R HN 0.483 nan 8.270 nan 0.000 0.439 53 I N -0.649 119.821 120.570 -0.166 0.000 2.202 53 I HA -0.307 3.906 4.170 0.071 0.000 0.242 53 I C 2.358 178.462 176.117 -0.023 0.000 1.091 53 I CA 1.222 62.429 61.300 -0.156 0.000 1.368 53 I CB -0.429 37.419 38.000 -0.254 0.000 1.058 53 I HN 0.091 nan 8.210 nan 0.000 0.410 54 Y N 1.882 122.140 120.300 -0.071 0.000 2.200 54 Y HA -0.231 4.362 4.550 0.071 0.000 0.290 54 Y C 2.366 178.243 175.900 -0.038 0.000 1.137 54 Y CA 1.673 59.752 58.100 -0.035 0.000 1.163 54 Y CB -0.166 38.291 38.460 -0.006 0.000 0.988 54 Y HN 0.171 nan 8.280 nan 0.000 0.518 55 E N -0.460 119.718 120.200 -0.036 0.000 2.208 55 E HA -0.118 4.274 4.350 0.071 0.000 0.193 55 E C 0.246 176.771 176.600 -0.124 0.000 0.988 55 E CA 0.839 57.172 56.400 -0.111 0.000 0.828 55 E CB -0.023 29.668 29.700 -0.015 0.000 0.763 55 E HN 0.393 nan 8.360 nan 0.000 0.478 56 N N 1.367 120.007 118.700 -0.100 0.000 2.610 56 N HA 0.043 4.825 4.740 0.071 0.000 0.309 56 N C -0.903 174.551 175.510 -0.093 0.000 1.536 56 N CA -0.028 52.972 53.050 -0.084 0.000 0.954 56 N CB 0.581 39.030 38.487 -0.063 0.000 1.310 56 N HN 0.019 nan 8.380 nan 0.000 0.502 57 K N 2.400 122.728 120.400 -0.120 0.000 2.382 57 K HA 0.134 4.496 4.320 0.071 0.000 0.286 57 K C -2.097 174.456 176.600 -0.079 0.000 1.062 57 K CA -0.876 55.346 56.287 -0.108 0.000 1.000 57 K CB 0.462 32.879 32.500 -0.137 0.000 0.954 57 K HN 0.056 nan 8.250 nan 0.000 0.470 58 P HA 0.106 nan 4.420 nan 0.000 0.282 58 P C -0.058 177.227 177.300 -0.025 0.000 1.249 58 P CA -0.390 62.691 63.100 -0.031 0.000 0.806 58 P CB 1.677 33.333 31.700 -0.072 0.000 0.984 59 E N 0.074 120.282 120.200 0.012 0.000 2.150 59 E HA 0.015 4.408 4.350 0.071 0.000 0.193 59 E C 0.771 177.379 176.600 0.013 0.000 0.985 59 E CA 0.698 57.102 56.400 0.007 0.000 0.814 59 E CB -0.153 29.556 29.700 0.015 0.000 0.752 59 E HN 0.395 nan 8.360 nan 0.000 0.466 60 V N 1.030 120.974 119.914 0.049 0.000 2.444 60 V HA 0.279 4.441 4.120 0.071 0.000 0.294 60 V C -0.150 175.931 176.094 -0.023 0.000 1.022 60 V CA -0.744 61.588 62.300 0.053 0.000 0.850 60 V CB 2.049 33.952 31.823 0.134 0.000 0.992 60 V HN 0.092 nan 8.190 nan 0.000 0.426 61 V N 6.740 126.589 119.914 -0.107 0.000 2.287 61 V HA 0.165 4.327 4.120 0.071 0.000 0.246 61 V C -0.023 175.936 176.094 -0.226 0.000 1.165 61 V CA -0.325 61.831 62.300 -0.239 0.000 1.088 61 V CB -1.326 30.395 31.823 -0.170 0.000 1.242 61 V HN 0.801 nan 8.190 nan 0.000 0.497 62 Y N 2.405 122.662 120.300 -0.072 0.000 2.392 62 Y HA 0.691 5.284 4.550 0.071 0.000 0.323 62 Y C -0.247 175.623 175.900 -0.049 0.000 1.291 62 Y CA -2.321 55.726 58.100 -0.088 0.000 1.345 62 Y CB 0.137 38.593 38.460 -0.007 0.000 1.320 62 Y HN 0.356 nan 8.280 nan 0.000 0.518 63 Y N 1.407 121.884 120.300 0.295 0.000 2.465 63 Y HA 0.256 4.848 4.550 0.070 0.000 0.331 63 Y C 1.083 177.183 175.900 0.334 0.000 1.102 63 Y CA -0.069 58.156 58.100 0.208 0.000 1.358 63 Y CB 0.385 38.922 38.460 0.129 0.000 1.213 63 Y HN 0.830 nan 8.280 nan 0.000 0.525 64 S N 2.024 117.986 115.700 0.437 0.000 2.640 64 S HA 0.155 4.668 4.470 0.071 0.000 0.262 64 S C -0.228 174.550 174.600 0.298 0.000 1.232 64 S CA -0.711 57.734 58.200 0.408 0.000 0.988 64 S CB 0.254 63.643 63.200 0.314 0.000 1.034 64 S HN 0.768 nan 8.310 nan 0.000 0.569 65 H N 0.125 119.308 119.070 0.188 0.000 2.897 65 H HA 0.221 4.819 4.556 0.071 0.000 0.347 65 H C 1.306 176.711 175.328 0.129 0.000 1.068 65 H CA 1.008 57.138 56.048 0.137 0.000 1.426 65 H CB 0.368 30.218 29.762 0.146 0.000 1.410 65 H HN 0.568 nan 8.280 nan 0.000 0.597 66 S N 3.325 118.779 115.700 -0.410 0.000 2.387 66 S HA -0.236 4.276 4.470 0.071 0.000 0.230 66 S C 2.057 176.630 174.600 -0.044 0.000 1.035 66 S CA 1.335 59.412 58.200 -0.205 0.000 1.014 66 S CB -0.341 62.711 63.200 -0.246 0.000 0.836 66 S HN 0.789 nan 8.310 nan 0.000 0.466 67 A N 0.534 123.367 122.820 0.022 0.000 2.206 67 A HA 0.513 4.875 4.320 0.071 0.000 0.211 67 A C 1.080 178.803 177.584 0.232 0.000 1.158 67 A CA 0.759 52.919 52.037 0.206 0.000 0.761 67 A CB -0.632 18.559 19.000 0.319 0.000 0.801 67 A HN 0.876 nan 8.150 nan 0.000 0.473 68 G N -1.282 107.678 108.800 0.266 0.000 2.497 68 G HA2 0.017 4.019 3.960 0.071 0.000 0.686 68 G HA3 0.017 4.019 3.960 0.071 0.000 0.686 68 G C -0.472 174.591 174.900 0.273 0.000 1.288 68 G CA -0.602 44.634 45.100 0.227 0.000 0.899 68 G HN 0.482 nan 8.290 nan 0.000 0.608 69 I N 1.498 122.200 120.570 0.219 0.000 2.710 69 I HA -0.035 4.177 4.170 0.071 0.000 0.286 69 I C 1.827 178.074 176.117 0.217 0.000 1.181 69 I CA -0.142 61.294 61.300 0.226 0.000 1.430 69 I CB 0.640 38.738 38.000 0.163 0.000 1.367 69 I HN 0.730 nan 8.210 nan 0.000 0.577 70 W N 4.762 126.100 121.300 0.063 0.000 2.321 70 W HA -0.259 4.444 4.660 0.072 0.000 0.306 70 W C 1.983 178.532 176.519 0.051 0.000 1.217 70 W CA 2.077 59.443 57.345 0.034 0.000 1.257 70 W CB 0.120 29.575 29.460 -0.009 0.000 1.145 70 W HN 0.584 nan 8.180 nan 0.000 0.509 71 E N 0.711 120.964 120.200 0.088 0.000 2.153 71 E HA -0.249 4.144 4.350 0.071 0.000 0.194 71 E C 1.740 178.287 176.600 -0.087 0.000 0.988 71 E CA 1.412 57.805 56.400 -0.011 0.000 0.811 71 E CB -1.020 28.709 29.700 0.049 0.000 0.746 71 E HN 0.383 nan 8.360 nan 0.000 0.466 72 L N 0.635 121.830 121.223 -0.046 0.000 2.156 72 L HA 0.047 4.429 4.340 0.071 0.000 0.208 72 L C 2.186 179.069 176.870 0.021 0.000 1.095 72 L CA 1.694 56.507 54.840 -0.046 0.000 0.770 72 L CB -0.307 41.770 42.059 0.030 0.000 0.914 72 L HN 0.013 nan 8.230 nan 0.000 0.439 73 R N -0.404 120.065 120.500 -0.052 0.000 2.092 73 R HA -0.127 4.256 4.340 0.071 0.000 0.231 73 R C 2.085 178.269 176.300 -0.193 0.000 1.119 73 R CA 1.637 57.676 56.100 -0.101 0.000 0.970 73 R CB -0.311 29.793 30.300 -0.325 0.000 0.864 73 R HN 0.510 nan 8.270 nan 0.000 0.440 74 E N 0.598 120.581 120.200 -0.361 0.000 2.072 74 E HA -0.141 4.252 4.350 0.071 0.000 0.191 74 E C 2.099 178.659 176.600 -0.068 0.000 0.985 74 E CA 1.019 57.271 56.400 -0.247 0.000 0.801 74 E CB -0.092 29.465 29.700 -0.240 0.000 0.750 74 E HN 0.345 nan 8.360 nan 0.000 0.452 75 A N 0.879 123.652 122.820 -0.079 0.000 1.908 75 A HA -0.190 4.173 4.320 0.071 0.000 0.218 75 A C 1.896 179.477 177.584 -0.005 0.000 1.181 75 A CA 1.284 53.272 52.037 -0.082 0.000 0.627 75 A CB -0.764 18.114 19.000 -0.203 0.000 0.818 75 A HN 0.164 nan 8.150 nan 0.000 0.445 76 F N 0.082 120.073 119.950 0.068 0.000 2.146 76 F HA -0.053 4.515 4.527 0.070 0.000 0.298 76 F C 2.811 178.775 175.800 0.274 0.000 1.096 76 F CA 0.971 59.086 58.000 0.192 0.000 1.275 76 F CB -0.623 38.458 39.000 0.134 0.000 1.008 76 F HN 0.259 nan 8.300 nan 0.000 0.480 77 A N -0.530 122.470 122.820 0.300 0.000 1.883 77 A HA -0.197 4.165 4.320 0.071 0.000 0.217 77 A C 2.397 180.104 177.584 0.206 0.000 1.186 77 A CA 2.247 54.401 52.037 0.194 0.000 0.624 77 A CB -1.189 17.842 19.000 0.051 0.000 0.822 77 A HN 0.320 nan 8.150 nan 0.000 0.444 78 S N -1.710 114.083 115.700 0.155 0.000 2.382 78 S HA -0.159 4.354 4.470 0.071 0.000 0.228 78 S C 1.794 176.484 174.600 0.150 0.000 1.027 78 S CA 1.413 59.687 58.200 0.123 0.000 0.991 78 S CB -0.573 62.678 63.200 0.086 0.000 0.823 78 S HN 0.707 nan 8.310 nan 0.000 0.469 79 Y N 1.246 121.610 120.300 0.106 0.000 2.097 79 Y HA -0.254 4.338 4.550 0.071 0.000 0.282 79 Y C 1.965 177.874 175.900 0.015 0.000 1.152 79 Y CA 1.467 59.603 58.100 0.059 0.000 1.136 79 Y CB -0.716 37.791 38.460 0.078 0.000 0.975 79 Y HN 0.211 nan 8.280 nan 0.000 0.498 80 Y N 0.796 121.099 120.300 0.005 0.000 2.256 80 Y HA -0.215 4.377 4.550 0.070 0.000 0.288 80 Y C 2.362 178.193 175.900 -0.116 0.000 1.155 80 Y CA 2.054 60.101 58.100 -0.089 0.000 1.203 80 Y CB -0.243 38.266 38.460 0.082 0.000 0.980 80 Y HN 0.139 nan 8.280 nan 0.000 0.530 81 K N -0.716 119.726 120.400 0.070 0.000 2.044 81 K HA -0.114 4.249 4.320 0.071 0.000 0.204 81 K C 2.301 178.874 176.600 -0.046 0.000 1.049 81 K CA 0.775 57.076 56.287 0.024 0.000 0.945 81 K CB -0.113 32.413 32.500 0.044 0.000 0.724 81 K HN -0.007 nan 8.250 nan 0.000 0.440 82 R N 1.235 121.689 120.500 -0.076 0.000 2.057 82 R HA -0.002 4.381 4.340 0.071 0.000 0.229 82 R C 2.053 178.241 176.300 -0.187 0.000 1.136 82 R CA 1.540 57.584 56.100 -0.092 0.000 0.952 82 R CB 0.031 30.305 30.300 -0.044 0.000 0.848 82 R HN 0.075 nan 8.270 nan 0.000 0.430 83 R N -0.045 120.217 120.500 -0.397 0.000 2.105 83 R HA 0.104 4.487 4.340 0.071 0.000 0.214 83 R C 1.937 177.987 176.300 -0.417 0.000 1.091 83 R CA 0.708 56.497 56.100 -0.519 0.000 1.007 83 R CB -0.149 29.568 30.300 -0.971 0.000 0.912 83 R HN 0.272 nan 8.270 nan 0.000 0.450 84 Q N 0.733 120.270 119.800 -0.438 0.000 2.319 84 Q HA 0.150 4.533 4.340 0.071 0.000 0.202 84 Q C -0.184 175.774 176.000 -0.070 0.000 0.896 84 Q CA -0.127 55.555 55.803 -0.202 0.000 0.942 84 Q CB 0.452 29.085 28.738 -0.176 0.000 1.083 84 Q HN 0.060 nan 8.270 nan 0.000 0.510 85 R N -0.344 120.110 120.500 -0.077 0.000 3.416 85 R HA -0.127 4.256 4.340 0.071 0.000 0.263 85 R C -0.852 175.454 176.300 0.010 0.000 1.053 85 R CA 0.254 56.337 56.100 -0.028 0.000 0.705 85 R CB -2.988 27.294 30.300 -0.029 0.000 1.124 85 R HN 0.022 nan 8.270 nan 0.000 0.444 86 V N 0.491 120.435 119.914 0.051 0.000 2.540 86 V HA 0.234 4.397 4.120 0.071 0.000 0.302 86 V C 0.267 176.405 176.094 0.074 0.000 1.035 86 V CA -0.984 61.363 62.300 0.078 0.000 0.873 86 V CB 2.464 34.377 31.823 0.150 0.000 0.992 86 V HN 0.057 nan 8.190 nan 0.000 0.428 87 D N 3.976 124.403 120.400 0.044 0.000 2.393 87 D HA 0.393 5.075 4.640 0.071 0.000 0.232 87 D C -0.654 175.663 176.300 0.028 0.000 1.192 87 D CA 0.263 54.285 54.000 0.038 0.000 0.882 87 D CB 1.012 41.828 40.800 0.027 0.000 1.038 87 D HN 0.243 nan 8.370 nan 0.000 0.499 88 V N 4.405 124.341 119.914 0.035 0.000 2.680 88 V HA 0.425 4.587 4.120 0.071 0.000 0.309 88 V C 0.267 176.372 176.094 0.018 0.000 1.052 88 V CA -1.009 61.295 62.300 0.006 0.000 0.908 88 V CB 2.211 34.017 31.823 -0.029 0.000 1.001 88 V HN 0.285 nan 8.190 nan 0.000 0.431 89 K N 3.698 124.103 120.400 0.007 0.000 2.118 89 K HA 0.467 4.829 4.320 0.071 0.000 0.254 89 K C -1.988 174.598 176.600 -0.024 0.000 0.961 89 K CA -2.301 53.996 56.287 0.016 0.000 0.876 89 K CB 1.719 34.244 32.500 0.042 0.000 1.077 89 K HN 0.200 nan 8.250 nan 0.000 0.440 90 P HA -0.139 nan 4.420 nan 0.000 0.218 90 P C 0.388 177.604 177.300 -0.140 0.000 1.148 90 P CA 1.286 64.232 63.100 -0.256 0.000 0.822 90 P CB 0.378 31.656 31.700 -0.703 0.000 0.784 91 E N -0.734 119.484 120.200 0.030 0.000 2.333 91 E HA -0.138 4.254 4.350 0.071 0.000 0.198 91 E C 1.276 177.902 176.600 0.045 0.000 1.007 91 E CA 0.973 57.437 56.400 0.106 0.000 0.845 91 E CB -1.072 28.713 29.700 0.142 0.000 0.766 91 E HN 0.469 nan 8.360 nan 0.000 0.507 92 N N -0.527 118.174 118.700 0.002 0.000 2.412 92 N HA 0.029 4.812 4.740 0.071 0.000 0.184 92 N C -0.623 174.853 175.510 -0.056 0.000 1.101 92 N CA -0.075 52.962 53.050 -0.022 0.000 0.881 92 N CB 0.720 39.184 38.487 -0.039 0.000 0.969 92 N HN -0.091 nan 8.380 nan 0.000 0.459 93 V N 1.707 121.583 119.914 -0.063 0.000 2.472 93 V HA 0.352 4.514 4.120 0.071 0.000 0.290 93 V C -0.577 175.483 176.094 -0.057 0.000 1.037 93 V CA -0.797 61.442 62.300 -0.101 0.000 0.908 93 V CB 1.798 33.564 31.823 -0.094 0.000 0.985 93 V HN 0.030 nan 8.190 nan 0.000 0.454 94 L N 6.089 127.262 121.223 -0.083 0.000 2.372 94 L HA 0.590 4.972 4.340 0.071 0.000 0.273 94 L C -0.394 176.433 176.870 -0.071 0.000 0.989 94 L CA -0.018 54.812 54.840 -0.018 0.000 0.841 94 L CB 1.706 43.777 42.059 0.020 0.000 1.225 94 L HN 0.449 nan 8.230 nan 0.000 0.414 95 V N 4.005 123.911 119.914 -0.013 0.000 2.614 95 V HA 0.553 4.716 4.120 0.071 0.000 0.291 95 V C 0.690 176.772 176.094 -0.019 0.000 1.049 95 V CA 0.279 62.568 62.300 -0.019 0.000 1.038 95 V CB 1.048 32.937 31.823 0.110 0.000 0.980 95 V HN 0.935 nan 8.190 nan 0.000 0.481 96 T N 0.976 115.481 114.554 -0.082 0.000 2.864 96 T HA 0.392 4.785 4.350 0.071 0.000 0.289 96 T C -0.223 174.410 174.700 -0.111 0.000 1.082 96 T CA -1.017 60.996 62.100 -0.145 0.000 1.009 96 T CB 1.339 70.020 68.868 -0.310 0.000 1.234 96 T HN 0.408 nan 8.240 nan 0.000 0.526 97 N N 1.595 120.205 118.700 -0.149 0.000 2.819 97 N HA 0.400 5.183 4.740 0.071 0.000 0.284 97 N C 0.961 176.406 175.510 -0.109 0.000 1.196 97 N CA 0.982 53.979 53.050 -0.089 0.000 1.114 97 N CB -0.498 37.943 38.487 -0.076 0.000 1.437 97 N HN 1.184 nan 8.380 nan 0.000 0.518 98 G N 0.643 109.400 108.800 -0.072 0.000 2.855 98 G HA2 -0.253 3.750 3.960 0.071 0.000 0.352 98 G HA3 -0.253 3.750 3.960 0.071 0.000 0.352 98 G C 0.998 175.814 174.900 -0.139 0.000 1.415 98 G CA -0.377 44.683 45.100 -0.066 0.000 0.871 98 G HN 0.452 nan 8.290 nan 0.000 0.543 99 G N -0.682 108.046 108.800 -0.119 0.000 2.422 99 G HA2 0.068 4.071 3.960 0.071 0.000 0.218 99 G HA3 0.068 4.071 3.960 0.071 0.000 0.218 99 G C 2.137 176.879 174.900 -0.263 0.000 1.140 99 G CA 2.015 47.020 45.100 -0.158 0.000 0.775 99 G HN 1.352 nan 8.290 nan 0.000 0.545 100 S N 0.234 115.782 115.700 -0.253 0.000 2.368 100 S HA -0.210 4.303 4.470 0.071 0.000 0.226 100 S C 2.094 176.155 174.600 -0.899 0.000 1.044 100 S CA 1.699 59.572 58.200 -0.544 0.000 1.062 100 S CB -0.293 62.833 63.200 -0.123 0.000 0.931 100 S HN 0.674 nan 8.310 nan 0.000 0.440 101 E N 0.764 120.616 120.200 -0.580 0.000 2.107 101 E HA -0.040 4.352 4.350 0.071 0.000 0.191 101 E C 2.162 178.267 176.600 -0.825 0.000 0.982 101 E CA 0.721 56.701 56.400 -0.700 0.000 0.809 101 E CB -0.221 29.084 29.700 -0.660 0.000 0.756 101 E HN 0.479 nan 8.360 nan 0.000 0.459 102 A N 0.963 123.428 122.820 -0.592 0.000 1.940 102 A HA -0.173 4.189 4.320 0.071 0.000 0.219 102 A C 2.077 179.465 177.584 -0.326 0.000 1.176 102 A CA 1.192 52.982 52.037 -0.410 0.000 0.631 102 A CB -0.531 18.307 19.000 -0.271 0.000 0.814 102 A HN 0.307 nan 8.150 nan 0.000 0.446 103 I N -1.036 119.264 120.570 -0.450 0.000 2.202 103 I HA -0.196 4.017 4.170 0.071 0.000 0.242 103 I C 2.394 178.117 176.117 -0.656 0.000 1.091 103 I CA 1.064 62.052 61.300 -0.520 0.000 1.368 103 I CB -0.291 37.368 38.000 -0.569 0.000 1.058 103 I HN 0.392 nan 8.210 nan 0.000 0.410 104 L N 0.490 121.325 121.223 -0.646 0.000 2.012 104 L HA -0.229 4.154 4.340 0.071 0.000 0.210 104 L C 2.257 179.185 176.870 0.096 0.000 1.073 104 L CA 2.040 56.718 54.840 -0.271 0.000 0.748 104 L CB -0.767 41.204 42.059 -0.147 0.000 0.891 104 L HN 0.028 nan 8.230 nan 0.000 0.431 105 F N -0.098 119.761 119.950 -0.151 0.000 2.102 105 F HA -0.151 4.419 4.527 0.072 0.000 0.298 105 F C 2.725 178.500 175.800 -0.041 0.000 1.105 105 F CA 1.230 59.184 58.000 -0.076 0.000 1.239 105 F CB -1.487 37.459 39.000 -0.089 0.000 0.991 105 F HN 0.096 nan 8.300 nan 0.000 0.474 106 S N 0.220 116.011 115.700 0.151 0.000 2.359 106 S HA -0.202 4.311 4.470 0.071 0.000 0.223 106 S C 1.995 176.723 174.600 0.213 0.000 1.039 106 S CA 1.341 59.608 58.200 0.112 0.000 1.042 106 S CB -0.706 62.558 63.200 0.106 0.000 0.915 106 S HN 0.149 nan 8.310 nan 0.000 0.439 107 F N 1.849 121.797 119.950 -0.004 0.000 2.095 107 F HA -0.091 4.478 4.527 0.070 0.000 0.298 107 F C 2.674 178.473 175.800 -0.000 0.000 1.104 107 F CA 0.437 58.440 58.000 0.006 0.000 1.232 107 F CB -1.378 37.656 39.000 0.057 0.000 0.987 107 F HN 0.204 nan 8.300 nan 0.000 0.475 108 A N -0.493 122.462 122.820 0.224 0.000 1.969 108 A HA -0.066 4.296 4.320 0.071 0.000 0.218 108 A C 2.413 180.001 177.584 0.006 0.000 1.169 108 A CA 1.605 53.701 52.037 0.099 0.000 0.635 108 A CB -1.094 17.953 19.000 0.078 0.000 0.810 108 A HN 0.189 nan 8.150 nan 0.000 0.445 109 V N 0.661 120.564 119.914 -0.019 0.000 2.453 109 V HA -0.202 3.960 4.120 0.071 0.000 0.247 109 V C 2.408 178.415 176.094 -0.145 0.000 1.048 109 V CA 1.890 64.128 62.300 -0.103 0.000 1.049 109 V CB -0.608 31.150 31.823 -0.109 0.000 0.672 109 V HN 0.782 nan 8.190 nan 0.000 0.457 110 I N -1.601 118.895 120.570 -0.124 0.000 3.035 110 I HA 0.415 4.627 4.170 0.071 0.000 0.271 110 I C 0.963 177.065 176.117 -0.025 0.000 1.190 110 I CA 0.606 61.844 61.300 -0.103 0.000 1.472 110 I CB -0.018 37.913 38.000 -0.114 0.000 1.116 110 I HN 0.151 nan 8.210 nan 0.000 0.443 111 A N 1.553 124.357 122.820 -0.028 0.000 2.374 111 A HA 0.637 4.999 4.320 0.071 0.000 0.317 111 A C -0.796 176.780 177.584 -0.014 0.000 1.094 111 A CA -0.778 51.244 52.037 -0.025 0.000 0.765 111 A CB 0.869 19.834 19.000 -0.057 0.000 1.268 111 A HN 0.267 nan 8.150 nan 0.000 0.438 112 N N 0.692 119.384 118.700 -0.013 0.000 2.476 112 N HA 0.485 5.267 4.740 0.071 0.000 0.275 112 N C -2.828 172.684 175.510 0.004 0.000 1.190 112 N CA -1.558 51.488 53.050 -0.006 0.000 0.977 112 N CB 0.226 38.709 38.487 -0.007 0.000 1.200 112 N HN 0.294 nan 8.380 nan 0.000 0.515 113 P HA 0.144 nan 4.420 nan 0.000 0.267 113 P C 0.701 178.008 177.300 0.012 0.000 1.209 113 P CA 0.529 63.640 63.100 0.020 0.000 0.763 113 P CB 0.387 32.101 31.700 0.023 0.000 0.816 114 G N 2.061 110.867 108.800 0.011 0.000 2.232 114 G HA2 -0.176 3.827 3.960 0.071 0.000 0.226 114 G HA3 -0.176 3.827 3.960 0.071 0.000 0.226 114 G C 0.130 175.028 174.900 -0.003 0.000 0.996 114 G CA -0.320 44.784 45.100 0.007 0.000 0.626 114 G HN 0.474 nan 8.290 nan 0.000 0.509 115 D N 1.137 121.530 120.400 -0.011 0.000 2.398 115 D HA 0.549 5.232 4.640 0.071 0.000 0.247 115 D C 0.667 176.941 176.300 -0.044 0.000 1.227 115 D CA 0.213 54.199 54.000 -0.024 0.000 0.980 115 D CB 0.552 41.337 40.800 -0.027 0.000 1.106 115 D HN 0.546 nan 8.370 nan 0.000 0.493 116 E N -0.217 119.951 120.200 -0.055 0.000 2.227 116 E HA 0.610 5.002 4.350 0.071 0.000 0.268 116 E C -0.554 175.970 176.600 -0.126 0.000 0.907 116 E CA -0.628 55.725 56.400 -0.079 0.000 0.786 116 E CB 2.230 31.904 29.700 -0.044 0.000 1.191 116 E HN 0.233 nan 8.360 nan 0.000 0.411 117 I N 3.048 123.505 120.570 -0.189 0.000 2.478 117 I HA 0.241 4.454 4.170 0.071 0.000 0.287 117 I C -0.617 175.359 176.117 -0.236 0.000 1.042 117 I CA -0.698 60.448 61.300 -0.257 0.000 1.067 117 I CB 1.303 39.019 38.000 -0.474 0.000 1.233 117 I HN 0.308 nan 8.210 nan 0.000 0.431 118 L N 6.325 127.432 121.223 -0.194 0.000 2.397 118 L HA 0.457 4.839 4.340 0.071 0.000 0.271 118 L C -0.215 176.509 176.870 -0.243 0.000 1.148 118 L CA -0.279 54.443 54.840 -0.197 0.000 0.825 118 L CB 1.305 43.274 42.059 -0.150 0.000 1.117 118 L HN 0.349 nan 8.230 nan 0.000 0.456 119 V N 4.932 124.675 119.914 -0.285 0.000 2.841 119 V HA 0.406 4.568 4.120 0.071 0.000 0.310 119 V C -0.453 175.508 176.094 -0.223 0.000 1.090 119 V CA -0.601 61.500 62.300 -0.332 0.000 0.930 119 V CB 2.300 33.720 31.823 -0.672 0.000 1.014 119 V HN 0.517 nan 8.190 nan 0.000 0.425 120 L N 5.803 126.976 121.223 -0.083 0.000 2.283 120 L HA 0.480 4.863 4.340 0.071 0.000 0.287 120 L C 0.445 177.412 176.870 0.162 0.000 1.073 120 L CA -0.014 54.850 54.840 0.040 0.000 0.822 120 L CB 0.636 42.756 42.059 0.102 0.000 1.186 120 L HN 0.651 nan 8.230 nan 0.000 0.436 121 E N 5.734 126.045 120.200 0.185 0.000 2.313 121 E HA 0.235 4.628 4.350 0.071 0.000 0.276 121 E C -2.175 174.509 176.600 0.140 0.000 1.031 121 E CA -1.766 54.788 56.400 0.257 0.000 0.857 121 E CB 1.065 30.956 29.700 0.318 0.000 1.040 121 E HN 0.304 nan 8.360 nan 0.000 0.408 122 P HA 0.120 nan 4.420 nan 0.000 0.277 122 P C -1.017 176.259 177.300 -0.039 0.000 1.240 122 P CA -0.060 62.736 63.100 -0.506 0.000 0.798 122 P CB 0.419 31.544 31.700 -0.959 0.000 0.979 123 F N -0.570 119.347 119.950 -0.054 0.000 2.664 123 F HA 0.485 5.062 4.527 0.082 0.000 0.317 123 F C -0.804 175.106 175.800 0.183 0.000 1.108 123 F CA -1.985 56.081 58.000 0.110 0.000 0.957 123 F CB 0.383 39.517 39.000 0.223 0.000 1.365 123 F HN 0.154 nan 8.300 nan 0.000 0.475 124 Y N 2.922 123.287 120.300 0.109 0.000 2.828 124 Y HA 0.334 4.922 4.550 0.064 0.000 0.364 124 Y C 1.319 177.016 175.900 -0.338 0.000 1.277 124 Y CA -0.215 57.776 58.100 -0.182 0.000 1.713 124 Y CB 0.315 38.534 38.460 -0.402 0.000 1.278 124 Y HN 0.885 nan 8.280 nan 0.000 0.502 125 A N 4.487 126.802 122.820 -0.843 0.000 1.971 125 A HA -0.358 4.004 4.320 0.071 0.000 0.222 125 A C 2.090 179.274 177.584 -0.667 0.000 1.182 125 A CA 2.262 53.780 52.037 -0.864 0.000 0.649 125 A CB -0.512 17.892 19.000 -0.993 0.000 0.818 125 A HN 0.843 nan 8.150 nan 0.000 0.458 126 N N -1.137 116.926 118.700 -1.062 0.000 2.443 126 N HA -0.144 4.639 4.740 0.071 0.000 0.184 126 N C 1.162 176.342 175.510 -0.550 0.000 1.037 126 N CA 1.328 53.853 53.050 -0.875 0.000 0.896 126 N CB -0.600 37.335 38.487 -0.921 0.000 0.959 126 N HN 0.660 nan 8.380 nan 0.000 0.442 127 Y N 0.806 121.077 120.300 -0.048 0.000 2.274 127 Y HA -0.095 4.501 4.550 0.078 0.000 0.290 127 Y C 2.226 178.270 175.900 0.239 0.000 1.145 127 Y CA 0.591 58.885 58.100 0.322 0.000 1.203 127 Y CB -0.841 37.922 38.460 0.506 0.000 0.984 127 Y HN 0.115 nan 8.280 nan 0.000 0.533 128 N N 0.165 119.057 118.700 0.319 0.000 2.223 128 N HA -0.129 4.653 4.740 0.071 0.000 0.185 128 N C 1.845 177.374 175.510 0.031 0.000 1.016 128 N CA 1.134 54.313 53.050 0.216 0.000 0.863 128 N CB -0.298 38.299 38.487 0.183 0.000 0.983 128 N HN 0.312 nan 8.380 nan 0.000 0.429 129 A N -0.505 122.186 122.820 -0.214 0.000 1.898 129 A HA -0.014 4.349 4.320 0.071 0.000 0.216 129 A C 1.771 179.218 177.584 -0.229 0.000 1.181 129 A CA 0.959 52.802 52.037 -0.323 0.000 0.620 129 A CB -0.842 17.815 19.000 -0.572 0.000 0.819 129 A HN 0.286 nan 8.150 nan 0.000 0.442 130 F N 0.343 120.335 119.950 0.070 0.000 2.234 130 F HA 0.048 4.618 4.527 0.071 0.000 0.299 130 F C 2.725 178.638 175.800 0.189 0.000 1.087 130 F CA 0.414 58.431 58.000 0.028 0.000 1.340 130 F CB -0.931 37.954 39.000 -0.193 0.000 1.031 130 F HN 0.241 nan 8.300 nan 0.000 0.500 131 A N 0.113 123.231 122.820 0.497 0.000 1.877 131 A HA -0.205 4.157 4.320 0.071 0.000 0.216 131 A C 2.286 180.022 177.584 0.254 0.000 1.186 131 A CA 1.721 54.058 52.037 0.499 0.000 0.620 131 A CB -0.722 18.503 19.000 0.376 0.000 0.822 131 A HN 0.314 nan 8.150 nan 0.000 0.443 132 K N -0.580 119.920 120.400 0.167 0.000 2.097 132 K HA -0.026 4.337 4.320 0.071 0.000 0.206 132 K C 1.764 178.428 176.600 0.106 0.000 1.049 132 K CA 1.302 57.651 56.287 0.103 0.000 0.933 132 K CB -0.271 32.262 32.500 0.055 0.000 0.717 132 K HN 0.551 nan 8.250 nan 0.000 0.442 133 I N 0.325 120.971 120.570 0.127 0.000 2.252 133 I HA -0.218 3.994 4.170 0.071 0.000 0.245 133 I C 2.091 178.292 176.117 0.140 0.000 1.102 133 I CA 1.064 62.441 61.300 0.128 0.000 1.385 133 I CB -0.153 37.939 38.000 0.153 0.000 1.064 133 I HN 0.147 nan 8.210 nan 0.000 0.414 134 A N 0.184 123.115 122.820 0.185 0.000 2.208 134 A HA 0.241 4.603 4.320 0.071 0.000 0.209 134 A C 1.859 179.517 177.584 0.123 0.000 1.161 134 A CA 0.801 52.940 52.037 0.171 0.000 0.782 134 A CB -0.644 18.506 19.000 0.250 0.000 0.816 134 A HN 0.572 nan 8.150 nan 0.000 0.477 135 G N -1.325 107.541 108.800 0.111 0.000 2.153 135 G HA2 -0.194 3.809 3.960 0.071 0.000 0.252 135 G HA3 -0.194 3.809 3.960 0.071 0.000 0.252 135 G C 0.119 175.055 174.900 0.060 0.000 0.994 135 G CA 0.286 45.431 45.100 0.075 0.000 0.698 135 G HN 0.800 nan 8.290 nan 0.000 0.521 136 V N 0.240 120.198 119.914 0.074 0.000 2.539 136 V HA 0.625 4.788 4.120 0.071 0.000 0.292 136 V C 0.740 176.838 176.094 0.007 0.000 1.045 136 V CA -0.320 61.991 62.300 0.018 0.000 0.945 136 V CB 1.674 33.480 31.823 -0.028 0.000 0.993 136 V HN 0.376 nan 8.190 nan 0.000 0.464 137 K N 4.344 124.730 120.400 -0.023 0.000 2.234 137 K HA 0.484 4.846 4.320 0.071 0.000 0.282 137 K C -0.898 175.665 176.600 -0.061 0.000 1.039 137 K CA -0.496 55.781 56.287 -0.016 0.000 0.928 137 K CB 0.992 33.488 32.500 -0.007 0.000 1.039 137 K HN 0.548 nan 8.250 nan 0.000 0.470 138 L N 5.539 126.737 121.223 -0.041 0.000 2.272 138 L HA 0.522 4.904 4.340 0.071 0.000 0.289 138 L C -0.574 176.247 176.870 -0.081 0.000 1.032 138 L CA -0.558 54.222 54.840 -0.099 0.000 0.810 138 L CB 1.227 43.255 42.059 -0.053 0.000 1.205 138 L HN 0.626 nan 8.230 nan 0.000 0.422 139 I N 7.457 127.952 120.570 -0.124 0.000 2.312 139 I HA 0.358 4.571 4.170 0.071 0.000 0.290 139 I C -2.173 173.841 176.117 -0.173 0.000 1.008 139 I CA -2.227 59.016 61.300 -0.096 0.000 1.226 139 I CB 1.252 39.214 38.000 -0.064 0.000 1.371 139 I HN 0.410 nan 8.210 nan 0.000 0.468 140 P HA 0.208 nan 4.420 nan 0.000 0.279 140 P C -0.601 176.487 177.300 -0.352 0.000 1.239 140 P CA -0.275 62.742 63.100 -0.139 0.000 0.789 140 P CB 1.748 33.479 31.700 0.052 0.000 0.933 141 V N 3.484 123.196 119.914 -0.337 0.000 2.340 141 V HA 0.145 4.307 4.120 0.071 0.000 0.277 141 V C 0.431 176.456 176.094 -0.115 0.000 1.017 141 V CA -0.380 61.624 62.300 -0.493 0.000 0.820 141 V CB 0.909 32.453 31.823 -0.465 0.000 1.028 141 V HN 0.527 nan 8.190 nan 0.000 0.436 142 T N 5.778 120.322 114.554 -0.015 0.000 2.928 142 T HA 0.303 4.696 4.350 0.071 0.000 0.305 142 T C 0.217 175.024 174.700 0.178 0.000 1.035 142 T CA 0.220 62.413 62.100 0.154 0.000 1.145 142 T CB 0.314 69.285 68.868 0.171 0.000 0.963 142 T HN 0.560 nan 8.240 nan 0.000 0.545 143 R N 1.873 122.534 120.500 0.268 0.000 2.740 143 R HA 0.605 4.987 4.340 0.071 0.000 0.282 143 R C -0.067 176.372 176.300 0.233 0.000 0.969 143 R CA -1.164 55.099 56.100 0.273 0.000 0.918 143 R CB 1.632 32.173 30.300 0.402 0.000 1.175 143 R HN 0.419 nan 8.270 nan 0.000 0.464 147 E N 1.303 121.404 120.200 -0.164 0.000 2.476 147 E HA 0.228 4.621 4.350 0.071 0.000 0.196 147 E C 0.722 177.281 176.600 -0.069 0.000 1.029 147 E CA 0.205 56.552 56.400 -0.088 0.000 0.896 147 E CB 1.046 30.718 29.700 -0.048 0.000 1.012 147 E HN 0.446 nan 8.360 nan 0.000 0.475 148 G N 1.410 110.133 108.800 -0.128 0.000 2.176 148 G HA2 -0.323 3.679 3.960 0.071 0.000 0.252 148 G HA3 -0.323 3.679 3.960 0.071 0.000 0.252 148 G C 0.244 175.208 174.900 0.107 0.000 1.024 148 G CA 0.039 45.122 45.100 -0.028 0.000 0.755 148 G HN 0.362 nan 8.290 nan 0.000 0.507 149 F N -2.645 117.337 119.950 0.054 0.000 3.067 149 F HA -0.158 4.412 4.527 0.071 0.000 0.279 149 F C 1.550 177.442 175.800 0.153 0.000 0.945 149 F CA 0.892 58.945 58.000 0.088 0.000 0.948 149 F CB -1.865 37.170 39.000 0.057 0.000 0.898 149 F HN 1.154 nan 8.300 nan 0.000 0.746 150 A N 0.103 123.075 122.820 0.253 0.000 2.296 150 A HA 0.646 5.008 4.320 0.071 0.000 0.264 150 A C 0.544 178.286 177.584 0.263 0.000 1.097 150 A CA -0.546 51.663 52.037 0.287 0.000 0.811 150 A CB 0.476 19.570 19.000 0.157 0.000 1.072 150 A HN 0.318 nan 8.150 nan 0.000 0.495 151 I N 2.420 123.111 120.570 0.201 0.000 2.517 151 I HA 0.154 4.366 4.170 0.071 0.000 0.285 151 I C -1.581 174.592 176.117 0.094 0.000 1.106 151 I CA -1.177 60.175 61.300 0.087 0.000 1.402 151 I CB 0.543 38.524 38.000 -0.031 0.000 1.399 151 I HN 0.499 nan 8.210 nan 0.000 0.535 152 P HA 0.121 nan 4.420 nan 0.000 0.274 152 P C 0.253 177.628 177.300 0.125 0.000 1.231 152 P CA -0.216 62.954 63.100 0.115 0.000 0.790 152 P CB 0.808 32.593 31.700 0.143 0.000 0.951 153 Q N 2.200 122.060 119.800 0.100 0.000 2.291 153 Q HA -0.150 4.233 4.340 0.071 0.000 0.205 153 Q C 1.277 177.351 176.000 0.123 0.000 0.970 153 Q CA 1.742 57.605 55.803 0.101 0.000 0.876 153 Q CB -1.195 27.579 28.738 0.060 0.000 0.935 153 Q HN 0.722 nan 8.270 nan 0.000 0.455 154 N N -0.041 118.744 118.700 0.141 0.000 2.322 154 N HA 0.070 4.852 4.740 0.071 0.000 0.216 154 N C 1.124 176.774 175.510 0.233 0.000 1.144 154 N CA 0.342 53.469 53.050 0.129 0.000 0.830 154 N CB 0.122 38.662 38.487 0.088 0.000 1.034 154 N HN 0.355 nan 8.380 nan 0.000 0.484 155 L N 0.895 122.262 121.223 0.240 0.000 2.042 155 L HA -0.100 4.282 4.340 0.071 0.000 0.210 155 L C 1.909 178.892 176.870 0.189 0.000 1.076 155 L CA 1.885 56.878 54.840 0.255 0.000 0.749 155 L CB -0.477 41.666 42.059 0.139 0.000 0.893 155 L HN 0.103 nan 8.230 nan 0.000 0.432 156 E N -0.263 119.972 120.200 0.057 0.000 2.153 156 E HA -0.184 4.209 4.350 0.071 0.000 0.194 156 E C 2.272 178.827 176.600 -0.075 0.000 0.988 156 E CA 1.363 57.722 56.400 -0.068 0.000 0.811 156 E CB -0.359 29.322 29.700 -0.031 0.000 0.746 156 E HN 0.775 nan 8.360 nan 0.000 0.466 157 S N 0.162 115.813 115.700 -0.082 0.000 2.442 157 S HA -0.107 4.406 4.470 0.071 0.000 0.236 157 S C 1.738 176.156 174.600 -0.302 0.000 1.007 157 S CA 0.616 58.683 58.200 -0.222 0.000 0.965 157 S CB -0.556 62.442 63.200 -0.338 0.000 0.773 157 S HN 0.137 nan 8.310 nan 0.000 0.504 158 F N 1.636 121.553 119.950 -0.055 0.000 2.780 158 F HA 0.431 5.002 4.527 0.073 0.000 0.299 158 F C 0.940 176.695 175.800 -0.076 0.000 1.146 158 F CA -0.422 57.547 58.000 -0.052 0.000 1.428 158 F CB -0.349 38.624 39.000 -0.044 0.000 1.115 158 F HN 0.129 nan 8.300 nan 0.000 0.583 159 I N 1.905 122.486 120.570 0.018 0.000 2.529 159 I HA 0.094 4.306 4.170 0.071 0.000 0.284 159 I C -0.048 176.052 176.117 -0.029 0.000 1.082 159 I CA -0.222 61.045 61.300 -0.054 0.000 1.406 159 I CB 0.538 38.404 38.000 -0.224 0.000 1.405 159 I HN 0.175 nan 8.210 nan 0.000 0.548 160 N N 3.040 121.734 118.700 -0.010 0.000 3.316 160 N HA 0.210 4.993 4.740 0.071 0.000 0.300 160 N C -0.006 175.508 175.510 0.008 0.000 1.567 160 N CA -0.758 52.293 53.050 0.002 0.000 0.821 160 N CB 0.441 38.930 38.487 0.003 0.000 1.748 160 N HN 0.269 nan 8.380 nan 0.000 0.603 161 E N -0.321 119.884 120.200 0.008 0.000 2.204 161 E HA -0.008 4.384 4.350 0.071 0.000 0.195 161 E C 1.031 177.634 176.600 0.004 0.000 0.990 161 E CA 1.289 57.694 56.400 0.008 0.000 0.821 161 E CB -0.096 29.607 29.700 0.006 0.000 0.750 161 E HN 0.437 nan 8.360 nan 0.000 0.477 162 R N -0.022 120.479 120.500 0.001 0.000 2.297 162 R HA 0.125 4.507 4.340 0.071 0.000 0.197 162 R C 0.143 176.436 176.300 -0.012 0.000 0.943 162 R CA 0.268 56.366 56.100 -0.004 0.000 1.038 162 R CB 0.126 30.424 30.300 -0.004 0.000 0.957 162 R HN -0.005 nan 8.270 nan 0.000 0.484 163 T N 1.957 116.504 114.554 -0.012 0.000 2.799 163 T HA 0.100 4.493 4.350 0.071 0.000 0.296 163 T C 0.986 175.675 174.700 -0.019 0.000 0.947 163 T CA 0.177 62.262 62.100 -0.026 0.000 1.141 163 T CB 1.080 69.931 68.868 -0.029 0.000 0.891 163 T HN -0.053 nan 8.240 nan 0.000 0.533 164 K N 1.494 121.878 120.400 -0.027 0.000 2.412 164 K HA 0.325 4.688 4.320 0.071 0.000 0.202 164 K C 0.897 177.518 176.600 0.036 0.000 1.102 164 K CA -0.010 56.283 56.287 0.011 0.000 1.027 164 K CB 1.500 34.007 32.500 0.012 0.000 0.931 164 K HN 0.788 nan 8.250 nan 0.000 0.557 165 G N 0.512 109.297 108.800 -0.026 0.000 2.495 165 G HA2 0.498 4.500 3.960 0.071 0.000 0.294 165 G HA3 0.498 4.500 3.960 0.071 0.000 0.294 165 G C -1.913 172.938 174.900 -0.083 0.000 1.397 165 G CA -0.627 44.464 45.100 -0.015 0.000 0.790 165 G HN 0.003 nan 8.290 nan 0.000 0.486 166 I N -0.092 120.438 120.570 -0.068 0.000 2.619 166 I HA 0.742 4.954 4.170 0.071 0.000 0.292 166 I C -1.283 174.781 176.117 -0.089 0.000 1.100 166 I CA -1.188 60.053 61.300 -0.099 0.000 1.043 166 I CB 2.080 40.031 38.000 -0.082 0.000 1.239 166 I HN 0.554 nan 8.210 nan 0.000 0.420 167 V N 8.229 128.062 119.914 -0.135 0.000 2.789 167 V HA 0.776 4.939 4.120 0.071 0.000 0.311 167 V C -1.277 174.755 176.094 -0.103 0.000 1.073 167 V CA -0.344 61.876 62.300 -0.135 0.000 0.921 167 V CB 2.013 33.706 31.823 -0.216 0.000 1.009 167 V HN 0.726 nan 8.190 nan 0.000 0.426 168 L N 3.388 124.609 121.223 -0.003 0.000 2.838 168 L HA 0.901 5.283 4.340 0.071 0.000 0.266 168 L C -0.936 176.082 176.870 0.248 0.000 1.040 168 L CA -0.664 54.267 54.840 0.152 0.000 0.906 168 L CB 1.959 44.106 42.059 0.148 0.000 1.501 168 L HN 0.659 nan 8.230 nan 0.000 0.407 169 S N 0.562 116.456 115.700 0.324 0.000 2.501 169 S HA 0.743 5.255 4.470 0.071 0.000 0.301 169 S C -0.800 173.955 174.600 0.258 0.000 1.096 169 S CA -0.589 57.789 58.200 0.297 0.000 1.063 169 S CB 1.485 64.864 63.200 0.298 0.000 1.042 169 S HN 0.749 nan 8.310 nan 0.000 0.494 170 N N 1.915 120.769 118.700 0.256 0.000 2.571 170 N HA 0.459 5.241 4.740 0.071 0.000 0.286 170 N C -3.335 172.311 175.510 0.227 0.000 1.138 170 N CA -1.438 51.783 53.050 0.286 0.000 0.859 170 N CB 1.746 40.479 38.487 0.410 0.000 1.414 170 N HN 0.275 nan 8.380 nan 0.000 0.529 171 P HA 0.030 nan 4.420 nan 0.000 0.267 171 P C -0.033 177.252 177.300 -0.025 0.000 1.200 171 P CA -0.313 62.755 63.100 -0.053 0.000 0.772 171 P CB 0.555 32.126 31.700 -0.214 0.000 0.855 172 C N 3.706 122.959 119.300 -0.078 0.000 2.463 172 C HA 0.429 4.931 4.460 0.071 0.000 0.380 172 C C 0.189 175.047 174.990 -0.219 0.000 1.264 172 C CA -0.121 58.853 59.018 -0.073 0.000 2.161 172 C CB -0.992 26.710 27.740 -0.063 0.000 2.515 172 C HN 0.513 nan 8.230 nan 0.000 0.565 173 N N 4.877 123.458 118.700 -0.199 0.000 2.417 173 N HA 0.515 5.297 4.740 0.071 0.000 0.274 173 N C -1.905 173.437 175.510 -0.280 0.000 0.987 173 N CA -2.173 50.642 53.050 -0.392 0.000 0.912 173 N CB 2.060 40.343 38.487 -0.339 0.000 1.177 173 N HN 0.520 nan 8.380 nan 0.000 0.490 174 P HA 0.108 nan 4.420 nan 0.000 0.267 174 P C 0.731 177.737 177.300 -0.489 0.000 1.289 174 P CA 0.336 63.021 63.100 -0.691 0.000 0.866 174 P CB 0.238 31.335 31.700 -1.006 0.000 1.309 175 T N -3.893 110.358 114.554 -0.505 0.000 2.904 175 T HA 0.104 4.497 4.350 0.071 0.000 0.267 175 T C 1.715 176.254 174.700 -0.268 0.000 1.059 175 T CA 1.282 63.052 62.100 -0.550 0.000 1.137 175 T CB -1.384 66.959 68.868 -0.875 0.000 0.879 175 T HN 0.197 nan 8.240 nan 0.000 0.467 176 G N 1.120 109.785 108.800 -0.225 0.000 2.143 176 G HA2 -0.219 3.783 3.960 0.071 0.000 0.248 176 G HA3 -0.219 3.783 3.960 0.071 0.000 0.248 176 G C 0.195 175.020 174.900 -0.125 0.000 0.991 176 G CA 0.222 45.235 45.100 -0.144 0.000 0.689 176 G HN 1.507 nan 8.290 nan 0.000 0.522 177 V N -2.061 117.747 119.914 -0.177 0.000 2.881 177 V HA 0.778 4.940 4.120 0.071 0.000 0.303 177 V C 0.568 176.502 176.094 -0.267 0.000 1.070 177 V CA -0.711 61.453 62.300 -0.226 0.000 1.074 177 V CB 2.002 33.617 31.823 -0.345 0.000 1.012 177 V HN 0.644 nan 8.190 nan 0.000 0.482 178 V N 4.619 124.384 119.914 -0.249 0.000 2.380 178 V HA 0.371 4.534 4.120 0.071 0.000 0.286 178 V C -0.960 175.072 176.094 -0.104 0.000 1.015 178 V CA -0.431 61.809 62.300 -0.101 0.000 0.834 178 V CB 0.990 32.824 31.823 0.018 0.000 1.009 178 V HN 0.835 nan 8.190 nan 0.000 0.428 179 Y N 2.976 123.359 120.300 0.138 0.000 2.359 179 Y HA 0.550 5.143 4.550 0.072 0.000 0.334 179 Y C 1.232 177.175 175.900 0.072 0.000 1.058 179 Y CA 0.336 58.497 58.100 0.100 0.000 1.244 179 Y CB 0.949 39.468 38.460 0.099 0.000 1.187 179 Y HN 0.705 nan 8.280 nan 0.000 0.510 180 G N 1.294 110.211 108.800 0.195 0.000 2.588 180 G HA2 0.095 4.097 3.960 0.071 0.000 0.278 180 G HA3 0.095 4.097 3.960 0.071 0.000 0.278 180 G C 1.008 175.940 174.900 0.052 0.000 1.307 180 G CA -0.499 44.655 45.100 0.089 0.000 1.016 180 G HN 0.503 nan 8.290 nan 0.000 0.503 181 K N -0.666 119.736 120.400 0.002 0.000 2.032 181 K HA -0.127 4.236 4.320 0.071 0.000 0.209 181 K C 2.246 178.860 176.600 0.023 0.000 1.048 181 K CA 2.403 58.683 56.287 -0.012 0.000 0.927 181 K CB -0.888 31.598 32.500 -0.024 0.000 0.712 181 K HN 0.594 nan 8.250 nan 0.000 0.441 182 D N 0.533 120.954 120.400 0.037 0.000 2.104 182 D HA -0.054 4.629 4.640 0.071 0.000 0.194 182 D C 1.010 177.354 176.300 0.074 0.000 0.994 182 D CA 1.081 55.109 54.000 0.047 0.000 0.830 182 D CB -0.352 40.469 40.800 0.034 0.000 0.959 182 D HN 0.632 nan 8.370 nan 0.000 0.452 186 Y N 1.811 122.099 120.300 -0.021 0.000 2.165 186 Y HA -0.160 4.432 4.550 0.070 0.000 0.286 186 Y C 1.786 177.669 175.900 -0.029 0.000 1.155 186 Y CA 2.183 60.270 58.100 -0.021 0.000 1.164 186 Y CB -0.085 38.362 38.460 -0.021 0.000 0.978 186 Y HN 0.254 nan 8.280 nan 0.000 0.513 187 L N -0.664 120.537 121.223 -0.037 0.000 2.093 187 L HA -0.107 4.276 4.340 0.071 0.000 0.208 187 L C 2.261 179.051 176.870 -0.133 0.000 1.085 187 L CA 1.335 56.096 54.840 -0.132 0.000 0.755 187 L CB -0.754 41.277 42.059 -0.047 0.000 0.904 187 L HN 0.194 nan 8.230 nan 0.000 0.435 188 V N -0.664 119.202 119.914 -0.080 0.000 2.379 188 V HA -0.238 3.925 4.120 0.071 0.000 0.245 188 V C 2.384 178.422 176.094 -0.092 0.000 1.044 188 V CA 1.679 63.939 62.300 -0.067 0.000 1.036 188 V CB -0.529 31.273 31.823 -0.035 0.000 0.664 188 V HN 0.463 nan 8.190 nan 0.000 0.453 189 E N 0.012 120.146 120.200 -0.110 0.000 2.110 189 E HA -0.197 4.195 4.350 0.071 0.000 0.193 189 E C 2.164 178.684 176.600 -0.133 0.000 0.988 189 E CA 1.452 57.784 56.400 -0.113 0.000 0.804 189 E CB -0.181 29.460 29.700 -0.097 0.000 0.745 189 E HN 0.559 nan 8.360 nan 0.000 0.458 190 I N 0.940 121.387 120.570 -0.205 0.000 2.252 190 I HA -0.252 3.961 4.170 0.071 0.000 0.245 190 I C 2.551 178.655 176.117 -0.022 0.000 1.102 190 I CA 0.804 62.029 61.300 -0.126 0.000 1.385 190 I CB -0.314 37.532 38.000 -0.256 0.000 1.064 190 I HN 0.091 nan 8.210 nan 0.000 0.414 191 A N 0.663 123.435 122.820 -0.080 0.000 1.883 191 A HA -0.247 4.115 4.320 0.071 0.000 0.217 191 A C 2.216 179.751 177.584 -0.082 0.000 1.186 191 A CA 1.854 53.848 52.037 -0.072 0.000 0.624 191 A CB -0.638 18.311 19.000 -0.085 0.000 0.822 191 A HN 0.446 nan 8.150 nan 0.000 0.444 192 E N -1.017 119.126 120.200 -0.096 0.000 2.077 192 E HA -0.206 4.187 4.350 0.071 0.000 0.193 192 E C 2.310 178.846 176.600 -0.107 0.000 0.989 192 E CA 1.154 57.487 56.400 -0.112 0.000 0.800 192 E CB -0.193 29.448 29.700 -0.098 0.000 0.746 192 E HN 0.619 nan 8.360 nan 0.000 0.452 193 R N 0.391 120.832 120.500 -0.099 0.000 2.120 193 R HA -0.130 4.252 4.340 0.071 0.000 0.234 193 R C 1.472 177.587 176.300 -0.309 0.000 1.123 193 R CA 1.287 57.275 56.100 -0.185 0.000 0.975 193 R CB 0.051 30.238 30.300 -0.189 0.000 0.866 193 R HN 0.294 nan 8.270 nan 0.000 0.446 194 H N -1.496 117.517 119.070 -0.095 0.000 2.594 194 H HA 0.172 4.771 4.556 0.072 0.000 0.279 194 H C 0.530 175.801 175.328 -0.096 0.000 1.042 194 H CA 0.510 56.508 56.048 -0.082 0.000 1.177 194 H CB 1.067 30.786 29.762 -0.072 0.000 1.524 194 H HN 0.504 nan 8.280 nan 0.000 0.537 195 G N 1.853 110.621 108.800 -0.054 0.000 2.305 195 G HA2 -0.272 3.730 3.960 0.071 0.000 0.287 195 G HA3 -0.272 3.730 3.960 0.071 0.000 0.287 195 G C -0.021 174.785 174.900 -0.157 0.000 1.036 195 G CA 0.207 45.232 45.100 -0.125 0.000 0.887 195 G HN 0.270 nan 8.290 nan 0.000 0.505 196 L N -1.325 119.810 121.223 -0.146 0.000 2.330 196 L HA 0.752 5.135 4.340 0.071 0.000 0.271 196 L C 0.341 177.087 176.870 -0.206 0.000 1.013 196 L CA -1.303 53.467 54.840 -0.115 0.000 0.816 196 L CB 1.260 43.292 42.059 -0.044 0.000 1.287 196 L HN 0.008 nan 8.230 nan 0.000 0.435 197 F N 1.834 121.766 119.950 -0.030 0.000 2.394 197 F HA 0.349 4.918 4.527 0.070 0.000 0.340 197 F C 0.056 175.835 175.800 -0.034 0.000 1.105 197 F CA -0.385 57.600 58.000 -0.024 0.000 1.124 197 F CB 1.411 40.403 39.000 -0.013 0.000 1.145 197 F HN 0.168 nan 8.300 nan 0.000 0.505 198 L N 5.604 126.921 121.223 0.156 0.000 2.277 198 L HA 0.507 4.889 4.340 0.071 0.000 0.284 198 L C -0.789 176.138 176.870 0.094 0.000 1.028 198 L CA -0.194 54.691 54.840 0.076 0.000 0.835 198 L CB 0.155 42.232 42.059 0.030 0.000 1.215 198 L HN 0.418 nan 8.230 nan 0.000 0.425 199 I N 6.196 126.808 120.570 0.069 0.000 2.297 199 I HA 0.292 4.504 4.170 0.071 0.000 0.291 199 I C -0.612 175.540 176.117 0.059 0.000 1.033 199 I CA -0.606 60.734 61.300 0.066 0.000 1.253 199 I CB 1.199 39.244 38.000 0.076 0.000 1.396 199 I HN 0.258 nan 8.210 nan 0.000 0.476 200 V N 5.163 125.125 119.914 0.081 0.000 2.334 200 V HA 0.183 4.345 4.120 0.071 0.000 0.281 200 V C -0.063 176.115 176.094 0.140 0.000 1.016 200 V CA -0.630 61.740 62.300 0.118 0.000 0.832 200 V CB 1.570 33.470 31.823 0.130 0.000 0.999 200 V HN 0.601 nan 8.190 nan 0.000 0.439 201 D N 4.347 124.850 120.400 0.170 0.000 2.374 201 D HA 0.147 4.830 4.640 0.071 0.000 0.240 201 D C 0.528 176.932 176.300 0.174 0.000 1.229 201 D CA -0.086 54.018 54.000 0.174 0.000 0.895 201 D CB 0.877 41.841 40.800 0.273 0.000 1.046 201 D HN 0.666 nan 8.370 nan 0.000 0.498 202 E N 2.854 123.149 120.200 0.159 0.000 2.511 202 E HA 0.074 4.466 4.350 0.071 0.000 0.214 202 E C 1.477 178.099 176.600 0.036 0.000 1.062 202 E CA -0.202 56.299 56.400 0.168 0.000 1.213 202 E CB 0.921 30.815 29.700 0.323 0.000 1.214 202 E HN 0.289 nan 8.360 nan 0.000 0.441 203 V N 0.015 119.883 119.914 -0.076 0.000 2.490 203 V HA -0.258 3.904 4.120 0.071 0.000 0.250 203 V C 1.145 176.977 176.094 -0.437 0.000 1.061 203 V CA 1.671 63.803 62.300 -0.281 0.000 1.064 203 V CB -0.463 31.081 31.823 -0.466 0.000 0.670 203 V HN 0.490 nan 8.190 nan 0.000 0.461 204 Y N 0.488 120.673 120.300 -0.192 0.000 2.461 204 Y HA 0.215 4.809 4.550 0.072 0.000 0.277 204 Y C 1.600 177.270 175.900 -0.383 0.000 1.182 204 Y CA -0.215 57.705 58.100 -0.300 0.000 1.276 204 Y CB -0.504 37.734 38.460 -0.371 0.000 1.087 204 Y HN 0.267 nan 8.280 nan 0.000 0.519 205 S N 0.235 115.756 115.700 -0.298 0.000 2.563 205 S HA 0.065 4.577 4.470 0.071 0.000 0.284 205 S C 0.610 175.014 174.600 -0.326 0.000 1.331 205 S CA 0.030 57.888 58.200 -0.571 0.000 1.047 205 S CB 1.043 63.977 63.200 -0.444 0.000 0.859 205 S HN 0.491 nan 8.310 nan 0.000 0.514 206 E N -0.368 119.627 120.200 -0.342 0.000 4.374 206 E HA -0.185 4.208 4.350 0.071 0.000 0.251 206 E C -0.042 176.445 176.600 -0.188 0.000 0.709 206 E CA 1.408 57.705 56.400 -0.170 0.000 2.266 206 E CB -1.512 28.181 29.700 -0.011 0.000 1.709 206 E HN 0.836 nan 8.360 nan 0.000 0.570 207 I N 2.637 123.037 120.570 -0.282 0.000 2.261 207 I HA 0.191 4.404 4.170 0.071 0.000 0.285 207 I C -0.116 175.564 176.117 -0.728 0.000 1.113 207 I CA -0.251 60.810 61.300 -0.397 0.000 1.377 207 I CB 0.459 38.280 38.000 -0.299 0.000 1.530 207 I HN -0.208 nan 8.210 nan 0.000 0.607 208 V N 3.355 122.852 119.914 -0.695 0.000 2.588 208 V HA 0.363 4.526 4.120 0.071 0.000 0.304 208 V C -0.038 175.715 176.094 -0.569 0.000 1.042 208 V CA -0.310 61.607 62.300 -0.638 0.000 0.877 208 V CB 1.941 33.575 31.823 -0.314 0.000 0.996 208 V HN 0.355 nan 8.190 nan 0.000 0.425 209 F N 1.600 121.540 119.950 -0.016 0.000 2.532 209 F HA 0.430 4.997 4.527 0.067 0.000 0.278 209 F C 1.203 177.010 175.800 0.011 0.000 0.975 209 F CA -0.115 57.885 58.000 -0.000 0.000 1.292 209 F CB 0.103 39.101 39.000 -0.003 0.000 1.112 209 F HN 0.295 nan 8.300 nan 0.000 0.703 210 R N 0.342 120.963 120.500 0.201 0.000 2.604 210 R HA 0.532 4.915 4.340 0.071 0.000 0.287 210 R C 0.091 176.441 176.300 0.084 0.000 0.970 210 R CA 0.198 56.372 56.100 0.124 0.000 0.946 210 R CB 1.161 31.529 30.300 0.114 0.000 1.127 210 R HN 0.392 nan 8.270 nan 0.000 0.473 211 G N 0.312 109.155 108.800 0.072 0.000 2.877 211 G HA2 -0.176 3.826 3.960 0.071 0.000 0.279 211 G HA3 -0.176 3.826 3.960 0.071 0.000 0.279 211 G C -0.765 174.180 174.900 0.074 0.000 1.431 211 G CA -0.111 45.029 45.100 0.067 0.000 0.883 211 G HN 0.834 nan 8.290 nan 0.000 0.547 212 E N -0.566 119.676 120.200 0.070 0.000 2.109 212 E HA 0.592 4.985 4.350 0.071 0.000 0.278 212 E C -0.211 176.450 176.600 0.102 0.000 0.954 212 E CA -0.352 56.092 56.400 0.074 0.000 0.779 212 E CB 1.131 30.854 29.700 0.039 0.000 1.093 212 E HN 1.620 nan 8.360 nan 0.000 0.401 213 F N 2.689 122.631 119.950 -0.014 0.000 2.443 213 F HA 0.558 5.128 4.527 0.073 0.000 0.353 213 F C 0.418 176.220 175.800 0.003 0.000 1.101 213 F CA -0.622 57.373 58.000 -0.008 0.000 1.226 213 F CB 0.999 39.979 39.000 -0.033 0.000 1.140 213 F HN 0.529 nan 8.300 nan 0.000 0.557 214 A N 4.986 127.280 122.820 -0.877 0.000 2.335 214 A HA 0.512 4.875 4.320 0.071 0.000 0.304 214 A C -0.436 176.579 177.584 -0.948 0.000 1.118 214 A CA -0.596 51.047 52.037 -0.658 0.000 0.757 214 A CB 0.923 19.747 19.000 -0.293 0.000 1.188 214 A HN 0.796 nan 8.150 nan 0.000 0.460 215 S N 1.663 117.007 115.700 -0.594 0.000 2.572 215 S HA 0.369 4.881 4.470 0.071 0.000 0.279 215 S C 1.549 176.083 174.600 -0.110 0.000 1.341 215 S CA 0.158 58.219 58.200 -0.231 0.000 1.043 215 S CB 0.758 64.044 63.200 0.143 0.000 0.887 215 S HN 1.594 nan 8.310 nan 0.000 0.516 216 A N 4.502 127.318 122.820 -0.007 0.000 2.019 216 A HA 0.009 4.372 4.320 0.071 0.000 0.219 216 A C 1.938 179.527 177.584 0.008 0.000 1.164 216 A CA 1.169 53.210 52.037 0.007 0.000 0.644 216 A CB -0.658 18.371 19.000 0.047 0.000 0.805 216 A HN 0.864 nan 8.150 nan 0.000 0.449 217 L N 0.530 121.767 121.223 0.022 0.000 2.362 217 L HA -0.131 4.251 4.340 0.071 0.000 0.219 217 L C 2.778 179.651 176.870 0.006 0.000 1.134 217 L CA 1.131 55.975 54.840 0.007 0.000 0.807 217 L CB -0.439 41.612 42.059 -0.013 0.000 0.927 217 L HN 0.602 nan 8.230 nan 0.000 0.447 218 S N 0.056 115.754 115.700 -0.003 0.000 2.442 218 S HA -0.074 4.439 4.470 0.071 0.000 0.236 218 S C 0.974 175.566 174.600 -0.014 0.000 1.007 218 S CA 0.454 58.645 58.200 -0.014 0.000 0.965 218 S CB -0.527 62.645 63.200 -0.045 0.000 0.773 218 S HN 0.348 nan 8.310 nan 0.000 0.504 219 I N 2.543 123.105 120.570 -0.014 0.000 2.282 219 I HA 0.359 4.571 4.170 0.071 0.000 0.290 219 I C 0.605 176.718 176.117 -0.006 0.000 1.090 219 I CA -0.194 61.100 61.300 -0.010 0.000 1.231 219 I CB 0.539 38.532 38.000 -0.011 0.000 1.434 219 I HN 0.306 nan 8.210 nan 0.000 0.487 220 E N 4.985 125.182 120.200 -0.004 0.000 2.271 220 E HA 0.288 4.680 4.350 0.071 0.000 0.255 220 E C -0.094 176.503 176.600 -0.004 0.000 1.177 220 E CA 0.031 56.430 56.400 -0.002 0.000 0.946 220 E CB 0.729 30.429 29.700 -0.000 0.000 1.009 220 E HN 0.560 nan 8.360 nan 0.000 0.451 221 S N 1.385 117.084 115.700 -0.002 0.000 2.546 221 S HA 0.422 4.935 4.470 0.071 0.000 0.274 221 S C -0.471 174.134 174.600 0.008 0.000 1.121 221 S CA -0.623 57.573 58.200 -0.007 0.000 0.887 221 S CB 1.691 64.882 63.200 -0.016 0.000 1.094 221 S HN 0.445 nan 8.310 nan 0.000 0.474 222 D N 1.849 122.250 120.400 0.001 0.000 2.349 222 D HA 0.154 4.836 4.640 0.071 0.000 0.224 222 D C 0.753 177.090 176.300 0.063 0.000 1.029 222 D CA 0.398 54.419 54.000 0.035 0.000 0.879 222 D CB 0.344 41.158 40.800 0.023 0.000 0.906 222 D HN 0.338 nan 8.370 nan 0.000 0.528 223 K N 0.094 120.490 120.400 -0.008 0.000 2.358 223 K HA 0.168 4.530 4.320 0.071 0.000 0.200 223 K C 0.110 176.804 176.600 0.156 0.000 1.030 223 K CA -0.067 56.191 56.287 -0.048 0.000 1.097 223 K CB 1.486 33.840 32.500 -0.243 0.000 0.862 223 K HN -0.021 nan 8.250 nan 0.000 0.534 224 V N 1.999 121.983 119.914 0.118 0.000 2.465 224 V HA 0.244 4.407 4.120 0.071 0.000 0.279 224 V C -0.010 176.149 176.094 0.109 0.000 1.045 224 V CA -0.700 61.660 62.300 0.101 0.000 0.938 224 V CB 1.828 33.679 31.823 0.047 0.000 0.986 224 V HN -0.216 nan 8.190 nan 0.000 0.467 225 V N 5.693 125.664 119.914 0.095 0.000 2.443 225 V HA 0.422 4.585 4.120 0.071 0.000 0.293 225 V C -0.243 175.870 176.094 0.032 0.000 1.021 225 V CA -0.557 61.772 62.300 0.048 0.000 0.848 225 V CB 1.921 33.766 31.823 0.036 0.000 0.998 225 V HN 0.592 nan 8.190 nan 0.000 0.424 226 V N 5.929 125.842 119.914 -0.002 0.000 2.472 226 V HA 0.531 4.694 4.120 0.071 0.000 0.290 226 V C -0.233 175.855 176.094 -0.010 0.000 1.037 226 V CA -0.532 61.779 62.300 0.018 0.000 0.908 226 V CB 1.922 33.757 31.823 0.020 0.000 0.985 226 V HN 0.579 nan 8.190 nan 0.000 0.454 227 I N 3.772 124.360 120.570 0.029 0.000 2.404 227 I HA 0.598 4.810 4.170 0.071 0.000 0.293 227 I C -0.386 175.751 176.117 0.033 0.000 0.992 227 I CA -0.202 61.092 61.300 -0.009 0.000 1.149 227 I CB 1.651 39.648 38.000 -0.006 0.000 1.315 227 I HN 0.614 nan 8.210 nan 0.000 0.446 228 D N 2.969 123.368 120.400 -0.001 0.000 2.610 228 D HA 0.672 5.354 4.640 0.071 0.000 0.271 228 D C -1.323 174.990 176.300 0.021 0.000 1.174 228 D CA -0.133 53.907 54.000 0.066 0.000 0.949 228 D CB 2.630 43.579 40.800 0.249 0.000 1.430 228 D HN 0.492 nan 8.370 nan 0.000 0.467 229 S N -0.553 115.190 115.700 0.073 0.000 2.588 229 S HA 0.353 4.866 4.470 0.071 0.000 0.269 229 S C 0.340 175.038 174.600 0.163 0.000 1.157 229 S CA -0.167 58.091 58.200 0.097 0.000 0.824 229 S CB 0.910 64.102 63.200 -0.013 0.000 1.126 229 S HN 0.399 nan 8.310 nan 0.000 0.464 230 V N 0.898 120.934 119.914 0.203 0.000 3.541 230 V HA 0.316 4.478 4.120 0.071 0.000 0.267 230 V C 1.054 177.270 176.094 0.203 0.000 1.213 230 V CA 0.534 63.012 62.300 0.297 0.000 1.149 230 V CB -0.734 31.178 31.823 0.149 0.000 0.822 230 V HN 0.593 nan 8.190 nan 0.000 0.462 234 F N 1.573 121.611 119.950 0.147 0.000 2.688 234 F HA 0.364 4.934 4.527 0.072 0.000 0.310 234 F C 0.426 176.279 175.800 0.088 0.000 1.098 234 F CA 0.261 58.358 58.000 0.161 0.000 1.228 234 F CB 1.609 40.592 39.000 -0.027 0.000 1.042 234 F HN 0.012 nan 8.300 nan 0.000 0.557 235 S N 1.263 117.083 115.700 0.201 0.000 3.711 235 S HA -0.188 4.325 4.470 0.071 0.000 0.374 235 S C 0.300 174.912 174.600 0.021 0.000 0.969 235 S CA 0.509 58.781 58.200 0.120 0.000 1.198 235 S CB -1.139 62.140 63.200 0.132 0.000 0.903 235 S HN 0.633 nan 8.310 nan 0.000 0.493 236 A N 0.664 123.476 122.820 -0.014 0.000 2.795 236 A HA 0.509 4.872 4.320 0.071 0.000 0.282 236 A C 1.448 178.975 177.584 -0.095 0.000 0.964 236 A CA 0.300 52.230 52.037 -0.179 0.000 1.045 236 A CB -0.586 18.222 19.000 -0.319 0.000 1.174 236 A HN 0.800 nan 8.150 nan 0.000 0.493 237 C N -1.036 118.249 119.300 -0.025 0.000 2.403 237 C HA -0.132 4.370 4.460 0.071 0.000 0.277 237 C C 2.793 177.784 174.990 0.001 0.000 1.248 237 C CA 1.862 60.885 59.018 0.008 0.000 1.762 237 C CB -1.138 26.627 27.740 0.041 0.000 2.014 237 C HN 0.776 nan 8.230 nan 0.000 0.486 238 G N -0.354 108.435 108.800 -0.018 0.000 2.679 238 G HA2 0.164 4.167 3.960 0.071 0.000 0.212 238 G HA3 0.164 4.167 3.960 0.071 0.000 0.212 238 G C 1.684 176.586 174.900 0.005 0.000 1.137 238 G CA 0.817 45.918 45.100 0.001 0.000 0.787 238 G HN 0.624 nan 8.290 nan 0.000 0.534 239 A N 0.815 123.617 122.820 -0.029 0.000 1.930 239 A HA 0.112 4.474 4.320 0.071 0.000 0.217 239 A C 1.687 179.301 177.584 0.050 0.000 1.175 239 A CA 0.929 52.982 52.037 0.026 0.000 0.627 239 A CB -0.093 18.901 19.000 -0.009 0.000 0.815 239 A HN 0.258 nan 8.150 nan 0.000 0.443 240 R N -1.983 118.536 120.500 0.031 0.000 3.336 240 R HA -0.124 4.258 4.340 0.071 0.000 0.260 240 R C -1.054 175.266 176.300 0.034 0.000 1.032 240 R CA 0.803 56.920 56.100 0.028 0.000 0.693 240 R CB -3.109 27.208 30.300 0.028 0.000 1.134 240 R HN 0.365 nan 8.270 nan 0.000 0.433 241 V N -0.554 119.393 119.914 0.055 0.000 2.443 241 V HA 0.858 5.021 4.120 0.071 0.000 0.293 241 V C 0.931 177.101 176.094 0.127 0.000 1.021 241 V CA 0.081 62.438 62.300 0.095 0.000 0.848 241 V CB 2.139 34.039 31.823 0.129 0.000 0.998 241 V HN 0.575 nan 8.190 nan 0.000 0.424 242 G N 2.613 111.456 108.800 0.070 0.000 2.911 242 G HA2 0.820 4.822 3.960 0.071 0.000 0.299 242 G HA3 0.820 4.822 3.960 0.071 0.000 0.299 242 G C -0.862 173.916 174.900 -0.202 0.000 1.283 242 G CA -0.039 45.061 45.100 -0.001 0.000 0.805 242 G HN 1.248 nan 8.290 nan 0.000 0.548 243 C N -1.737 117.359 119.300 -0.340 0.000 3.312 243 C HA 0.826 5.329 4.460 0.071 0.000 0.332 243 C C -1.118 173.694 174.990 -0.297 0.000 1.340 243 C CA -1.065 57.686 59.018 -0.446 0.000 1.265 243 C CB 0.793 27.952 27.740 -0.967 0.000 1.563 243 C HN 1.063 nan 8.230 nan 0.000 0.471 244 L N 1.921 123.001 121.223 -0.238 0.000 2.349 244 L HA 0.846 5.229 4.340 0.071 0.000 0.278 244 L C -1.164 175.609 176.870 -0.162 0.000 0.996 244 L CA -0.781 53.966 54.840 -0.154 0.000 0.825 244 L CB 1.008 43.014 42.059 -0.087 0.000 1.243 244 L HN 0.800 nan 8.230 nan 0.000 0.412 245 I N 4.357 124.832 120.570 -0.160 0.000 2.465 245 I HA 0.584 4.797 4.170 0.071 0.000 0.291 245 I C -0.366 175.685 176.117 -0.110 0.000 1.014 245 I CA -0.401 60.793 61.300 -0.176 0.000 1.093 245 I CB 2.191 40.005 38.000 -0.310 0.000 1.267 245 I HN 0.584 nan 8.210 nan 0.000 0.431 246 T N 4.055 118.564 114.554 -0.075 0.000 2.886 246 T HA 0.333 4.726 4.350 0.071 0.000 0.330 246 T C 0.102 174.796 174.700 -0.009 0.000 1.488 246 T CA -0.586 61.499 62.100 -0.025 0.000 1.054 246 T CB 1.609 70.482 68.868 0.008 0.000 1.348 246 T HN 0.681 nan 8.240 nan 0.000 0.489 247 R N 1.346 121.854 120.500 0.013 0.000 2.300 247 R HA 0.182 4.564 4.340 0.071 0.000 0.199 247 R C 0.629 176.954 176.300 0.041 0.000 0.920 247 R CA -0.218 55.894 56.100 0.020 0.000 1.046 247 R CB 0.103 30.413 30.300 0.017 0.000 0.984 247 R HN 0.371 nan 8.270 nan 0.000 0.493 248 N N 2.161 120.901 118.700 0.067 0.000 2.402 248 N HA -0.049 4.733 4.740 0.071 0.000 0.259 248 N C 0.529 176.077 175.510 0.064 0.000 1.167 248 N CA 0.308 53.415 53.050 0.096 0.000 0.949 248 N CB 0.862 39.463 38.487 0.191 0.000 1.212 248 N HN 0.071 nan 8.380 nan 0.000 0.493 249 E N 2.301 122.530 120.200 0.047 0.000 2.153 249 E HA -0.197 4.196 4.350 0.071 0.000 0.194 249 E C 0.907 177.511 176.600 0.008 0.000 0.988 249 E CA 0.979 57.395 56.400 0.026 0.000 0.811 249 E CB 0.295 30.008 29.700 0.021 0.000 0.746 249 E HN 0.654 nan 8.360 nan 0.000 0.466 250 E N 0.975 121.193 120.200 0.030 0.000 2.047 250 E HA -0.081 4.312 4.350 0.071 0.000 0.191 250 E C 2.134 178.765 176.600 0.051 0.000 0.987 250 E CA 0.413 56.819 56.400 0.012 0.000 0.799 250 E CB -0.246 29.514 29.700 0.101 0.000 0.752 250 E HN 0.180 nan 8.360 nan 0.000 0.449 251 L N 0.058 121.340 121.223 0.098 0.000 2.017 251 L HA -0.149 4.234 4.340 0.071 0.000 0.208 251 L C 2.246 179.128 176.870 0.020 0.000 1.073 251 L CA 1.329 56.198 54.840 0.048 0.000 0.745 251 L CB -0.208 41.797 42.059 -0.089 0.000 0.894 251 L HN 0.233 nan 8.230 nan 0.000 0.432 252 I N -0.340 120.233 120.570 0.005 0.000 2.208 252 I HA -0.331 3.881 4.170 0.071 0.000 0.245 252 I C 2.724 178.834 176.117 -0.012 0.000 1.097 252 I CA 1.589 62.891 61.300 0.003 0.000 1.363 252 I CB -0.267 37.740 38.000 0.011 0.000 1.051 252 I HN 0.501 nan 8.210 nan 0.000 0.413 253 S N -0.379 115.287 115.700 -0.057 0.000 2.383 253 S HA -0.214 4.298 4.470 0.071 0.000 0.227 253 S C 2.006 176.515 174.600 -0.151 0.000 1.026 253 S CA 0.945 59.075 58.200 -0.117 0.000 0.981 253 S CB -0.562 62.529 63.200 -0.182 0.000 0.818 253 S HN 0.459 nan 8.310 nan 0.000 0.472 254 H N 2.029 121.070 119.070 -0.048 0.000 2.395 254 H HA 0.376 4.975 4.556 0.071 0.000 0.299 254 H C 1.702 176.960 175.328 -0.115 0.000 1.070 254 H CA 0.847 56.851 56.048 -0.075 0.000 1.356 254 H CB -0.853 28.864 29.762 -0.075 0.000 1.401 254 H HN 0.611 nan 8.280 nan 0.000 0.524 258 L N 0.886 121.910 121.223 -0.332 0.000 2.109 258 L HA 0.044 4.426 4.340 0.071 0.000 0.207 258 L C 2.308 178.884 176.870 -0.491 0.000 1.086 258 L CA 1.632 56.135 54.840 -0.561 0.000 0.760 258 L CB -0.462 40.943 42.059 -1.090 0.000 0.910 258 L HN 0.257 nan 8.230 nan 0.000 0.437 259 A N -0.231 122.386 122.820 -0.337 0.000 1.972 259 A HA -0.224 4.139 4.320 0.071 0.000 0.219 259 A C 2.234 179.805 177.584 -0.021 0.000 1.169 259 A CA 1.400 53.465 52.037 0.047 0.000 0.635 259 A CB -0.373 18.711 19.000 0.140 0.000 0.810 259 A HN 0.473 nan 8.150 nan 0.000 0.446 260 Q N -0.850 118.893 119.800 -0.097 0.000 2.123 260 Q HA -0.059 4.324 4.340 0.071 0.000 0.199 260 Q C 2.202 178.138 176.000 -0.107 0.000 0.966 260 Q CA 1.018 56.754 55.803 -0.112 0.000 0.845 260 Q CB -0.377 28.293 28.738 -0.114 0.000 0.907 260 Q HN 0.679 nan 8.270 nan 0.000 0.439 261 G N 1.134 109.877 108.800 -0.095 0.000 2.422 261 G HA2 -0.283 3.719 3.960 0.071 0.000 0.218 261 G HA3 -0.283 3.719 3.960 0.071 0.000 0.218 261 G C 1.398 176.269 174.900 -0.048 0.000 1.146 261 G CA 0.509 45.566 45.100 -0.072 0.000 0.769 261 G HN 0.179 nan 8.290 nan 0.000 0.547 262 R N -0.139 120.356 120.500 -0.009 0.000 2.189 262 R HA 0.130 4.512 4.340 0.071 0.000 0.218 262 R C 1.465 177.754 176.300 -0.018 0.000 1.074 262 R CA 1.059 57.185 56.100 0.043 0.000 0.991 262 R CB -0.139 30.257 30.300 0.159 0.000 0.883 262 R HN 0.412 nan 8.270 nan 0.000 0.457 263 L N -3.012 118.150 121.223 -0.101 0.000 3.306 263 L HA -0.333 4.049 4.340 0.071 0.000 0.358 263 L C 0.128 176.933 176.870 -0.108 0.000 3.949 263 L CA 1.438 56.128 54.840 -0.250 0.000 1.620 263 L CB -1.589 40.095 42.059 -0.625 0.000 3.166 263 L HN 0.362 nan 8.230 nan 0.000 0.841 264 A N -1.461 121.380 122.820 0.036 0.000 2.567 264 A HA 0.763 5.125 4.320 0.071 0.000 0.291 264 A C -2.907 174.756 177.584 0.131 0.000 1.048 264 A CA -0.575 51.531 52.037 0.115 0.000 0.661 264 A CB 1.125 20.247 19.000 0.203 0.000 1.288 264 A HN 0.007 nan 8.150 nan 0.000 0.424 265 P HA 0.546 nan 4.420 nan 0.000 0.282 265 P C -2.800 174.552 177.300 0.086 0.000 1.287 265 P CA -1.574 61.577 63.100 0.084 0.000 0.792 265 P CB -0.607 31.137 31.700 0.072 0.000 1.163 266 P HA 0.070 nan 4.420 nan 0.000 0.271 266 P C 0.685 177.991 177.300 0.011 0.000 1.226 266 P CA -0.143 62.979 63.100 0.036 0.000 0.765 266 P CB 0.237 31.958 31.700 0.035 0.000 0.835 267 L N 5.394 126.597 121.223 -0.033 0.000 1.976 267 L HA -0.169 4.214 4.340 0.071 0.000 0.209 267 L C 1.933 178.738 176.870 -0.109 0.000 1.071 267 L CA 1.878 56.663 54.840 -0.091 0.000 0.746 267 L CB -1.286 40.636 42.059 -0.228 0.000 0.890 267 L HN 0.313 nan 8.230 nan 0.000 0.432 268 L N -0.772 120.379 121.223 -0.121 0.000 2.079 268 L HA -0.214 4.168 4.340 0.071 0.000 0.210 268 L C 2.503 179.264 176.870 -0.181 0.000 1.081 268 L CA 1.183 55.932 54.840 -0.152 0.000 0.752 268 L CB -0.695 41.289 42.059 -0.125 0.000 0.896 268 L HN 0.274 nan 8.230 nan 0.000 0.433 269 E N -0.007 120.148 120.200 -0.075 0.000 2.153 269 E HA -0.203 4.190 4.350 0.071 0.000 0.194 269 E C 2.258 178.850 176.600 -0.013 0.000 0.988 269 E CA 0.965 57.373 56.400 0.013 0.000 0.811 269 E CB -0.127 29.640 29.700 0.111 0.000 0.746 269 E HN 0.482 nan 8.360 nan 0.000 0.466 270 Q N -0.240 119.545 119.800 -0.026 0.000 2.079 270 Q HA -0.054 4.328 4.340 0.071 0.000 0.200 270 Q C 2.221 178.169 176.000 -0.086 0.000 0.974 270 Q CA 0.998 56.791 55.803 -0.017 0.000 0.840 270 Q CB -0.095 28.660 28.738 0.028 0.000 0.898 270 Q HN 0.333 nan 8.270 nan 0.000 0.430 271 I N 0.360 120.852 120.570 -0.130 0.000 2.226 271 I HA -0.203 4.009 4.170 0.071 0.000 0.245 271 I C 2.281 178.245 176.117 -0.255 0.000 1.100 271 I CA 1.225 62.427 61.300 -0.162 0.000 1.374 271 I CB -0.520 37.384 38.000 -0.161 0.000 1.057 271 I HN 0.282 nan 8.210 nan 0.000 0.413 272 G N -0.277 108.268 108.800 -0.425 0.000 2.421 272 G HA2 -0.172 3.830 3.960 0.071 0.000 0.217 272 G HA3 -0.172 3.830 3.960 0.071 0.000 0.217 272 G C 1.728 176.467 174.900 -0.268 0.000 1.143 272 G CA 0.669 45.365 45.100 -0.674 0.000 0.784 272 G HN 0.341 nan 8.290 nan 0.000 0.541 273 S N 0.136 115.755 115.700 -0.136 0.000 2.419 273 S HA -0.092 4.421 4.470 0.071 0.000 0.233 273 S C 2.442 176.855 174.600 -0.311 0.000 1.016 273 S CA 0.918 59.012 58.200 -0.175 0.000 0.974 273 S CB -0.090 63.026 63.200 -0.141 0.000 0.786 273 S HN 0.193 nan 8.310 nan 0.000 0.492 274 V N 1.616 121.383 119.914 -0.245 0.000 2.407 274 V HA -0.148 4.014 4.120 0.071 0.000 0.248 274 V C 2.562 178.524 176.094 -0.220 0.000 1.055 274 V CA 1.920 64.085 62.300 -0.225 0.000 1.049 274 V CB -1.364 30.371 31.823 -0.146 0.000 0.662 274 V HN 0.590 nan 8.190 nan 0.000 0.455 275 G N -0.417 108.252 108.800 -0.219 0.000 2.403 275 G HA2 -0.144 3.858 3.960 0.071 0.000 0.216 275 G HA3 -0.144 3.858 3.960 0.071 0.000 0.216 275 G C 1.565 176.291 174.900 -0.289 0.000 1.154 275 G CA 0.654 45.633 45.100 -0.202 0.000 0.784 275 G HN 0.458 nan 8.290 nan 0.000 0.538 276 L N -0.003 120.955 121.223 -0.442 0.000 2.017 276 L HA 0.007 4.389 4.340 0.071 0.000 0.208 276 L C 2.820 179.213 176.870 -0.795 0.000 1.073 276 L CA 0.651 54.984 54.840 -0.845 0.000 0.745 276 L CB -0.442 40.829 42.059 -1.314 0.000 0.894 276 L HN 0.154 nan 8.230 nan 0.000 0.432 277 L N -0.073 120.807 121.223 -0.573 0.000 2.265 277 L HA -0.160 4.223 4.340 0.071 0.000 0.215 277 L C 1.558 178.457 176.870 0.049 0.000 1.117 277 L CA 0.655 55.368 54.840 -0.211 0.000 0.782 277 L CB -0.513 41.347 42.059 -0.331 0.000 0.914 277 L HN 0.368 nan 8.230 nan 0.000 0.441 278 N N -0.216 118.463 118.700 -0.035 0.000 2.398 278 N HA 0.135 4.917 4.740 0.071 0.000 0.188 278 N C 0.409 175.970 175.510 0.086 0.000 1.122 278 N CA 0.155 53.230 53.050 0.041 0.000 0.866 278 N CB -0.007 38.471 38.487 -0.015 0.000 0.970 278 N HN 0.215 nan 8.380 nan 0.000 0.462 279 L N 1.782 123.053 121.223 0.079 0.000 2.514 279 L HA -0.056 4.327 4.340 0.071 0.000 0.280 279 L C 0.775 177.817 176.870 0.285 0.000 1.223 279 L CA -0.202 54.675 54.840 0.062 0.000 0.864 279 L CB 0.210 42.139 42.059 -0.218 0.000 1.118 279 L HN 0.209 nan 8.230 nan 0.000 0.494 280 D N 0.737 121.265 120.400 0.213 0.000 2.384 280 D HA -0.020 4.663 4.640 0.071 0.000 0.244 280 D C 0.451 176.996 176.300 0.408 0.000 1.251 280 D CA -0.487 53.670 54.000 0.262 0.000 0.961 280 D CB 0.484 41.381 40.800 0.161 0.000 1.116 280 D HN 0.388 nan 8.370 nan 0.000 0.484 281 D N -0.609 119.992 120.400 0.335 0.000 2.149 281 D HA -0.185 4.498 4.640 0.071 0.000 0.198 281 D C 2.093 178.589 176.300 0.327 0.000 0.990 281 D CA 2.210 56.423 54.000 0.355 0.000 0.839 281 D CB -0.644 40.275 40.800 0.198 0.000 0.948 281 D HN 0.537 nan 8.370 nan 0.000 0.460 282 S N 0.313 116.154 115.700 0.235 0.000 2.387 282 S HA -0.248 4.264 4.470 0.071 0.000 0.230 282 S C 2.013 176.734 174.600 0.202 0.000 1.035 282 S CA 0.790 59.102 58.200 0.186 0.000 1.014 282 S CB -0.970 62.309 63.200 0.132 0.000 0.836 282 S HN 0.314 nan 8.310 nan 0.000 0.466 283 F N 2.146 122.130 119.950 0.057 0.000 2.102 283 F HA 0.012 4.581 4.527 0.071 0.000 0.298 283 F C 1.745 177.519 175.800 -0.043 0.000 1.105 283 F CA 1.165 59.130 58.000 -0.058 0.000 1.239 283 F CB -0.566 38.288 39.000 -0.243 0.000 0.991 283 F HN 0.161 nan 8.300 nan 0.000 0.474 284 F N 0.897 120.911 119.950 0.107 0.000 2.234 284 F HA -0.146 4.423 4.527 0.069 0.000 0.299 284 F C 2.204 177.974 175.800 -0.050 0.000 1.087 284 F CA 1.340 59.321 58.000 -0.031 0.000 1.340 284 F CB -0.930 38.133 39.000 0.105 0.000 1.031 284 F HN -0.023 nan 8.300 nan 0.000 0.500 285 D N -0.199 120.311 120.400 0.183 0.000 2.117 285 D HA -0.207 4.476 4.640 0.071 0.000 0.197 285 D C 2.037 178.376 176.300 0.065 0.000 0.987 285 D CA 1.114 55.187 54.000 0.122 0.000 0.829 285 D CB -0.779 40.100 40.800 0.132 0.000 0.961 285 D HN 0.239 nan 8.370 nan 0.000 0.460 286 F N 1.324 121.210 119.950 -0.107 0.000 2.102 286 F HA -0.207 4.364 4.527 0.073 0.000 0.298 286 F C 2.140 177.818 175.800 -0.203 0.000 1.105 286 F CA 1.068 58.975 58.000 -0.154 0.000 1.239 286 F CB -0.231 38.656 39.000 -0.187 0.000 0.991 286 F HN -0.206 nan 8.300 nan 0.000 0.474 287 V N 1.092 120.845 119.914 -0.268 0.000 2.295 287 V HA -0.283 3.880 4.120 0.071 0.000 0.246 287 V C 2.626 178.680 176.094 -0.068 0.000 1.049 287 V CA 2.252 64.388 62.300 -0.274 0.000 1.024 287 V CB -0.817 30.832 31.823 -0.289 0.000 0.648 287 V HN 0.311 nan 8.190 nan 0.000 0.447 288 R N -0.088 120.415 120.500 0.006 0.000 2.080 288 R HA -0.188 4.195 4.340 0.071 0.000 0.236 288 R C 2.347 178.738 176.300 0.153 0.000 1.137 288 R CA 1.814 57.978 56.100 0.107 0.000 0.943 288 R CB -0.191 30.151 30.300 0.069 0.000 0.846 288 R HN 0.491 nan 8.270 nan 0.000 0.431 289 E N -0.378 119.822 120.200 0.000 0.000 2.150 289 E HA -0.099 4.294 4.350 0.071 0.000 0.193 289 E C 1.938 178.438 176.600 -0.167 0.000 0.985 289 E CA 1.353 57.725 56.400 -0.047 0.000 0.814 289 E CB -0.214 29.441 29.700 -0.075 0.000 0.752 289 E HN 0.389 nan 8.360 nan 0.000 0.466 290 T N 0.706 115.038 114.554 -0.371 0.000 2.674 290 T HA -0.155 4.238 4.350 0.071 0.000 0.265 290 T C 1.691 176.194 174.700 -0.327 0.000 1.039 290 T CA 1.220 63.014 62.100 -0.510 0.000 1.150 290 T CB -0.430 67.930 68.868 -0.847 0.000 0.864 290 T HN 0.189 nan 8.240 nan 0.000 0.427 291 Y N 1.183 121.434 120.300 -0.081 0.000 2.352 291 Y HA 0.032 4.622 4.550 0.066 0.000 0.292 291 Y C 2.612 178.486 175.900 -0.044 0.000 1.136 291 Y CA 0.558 58.679 58.100 0.035 0.000 1.227 291 Y CB -0.325 38.279 38.460 0.240 0.000 0.991 291 Y HN 0.059 nan 8.280 nan 0.000 0.545 292 R N 0.864 121.414 120.500 0.084 0.000 2.070 292 R HA -0.184 4.198 4.340 0.071 0.000 0.233 292 R C 1.832 177.963 176.300 -0.281 0.000 1.137 292 R CA 2.004 57.894 56.100 -0.350 0.000 0.945 292 R CB -0.187 30.062 30.300 -0.086 0.000 0.845 292 R HN 0.391 nan 8.270 nan 0.000 0.430 293 E N -0.203 119.899 120.200 -0.164 0.000 2.110 293 E HA -0.190 4.203 4.350 0.071 0.000 0.193 293 E C 2.262 178.777 176.600 -0.141 0.000 0.988 293 E CA 1.127 57.439 56.400 -0.146 0.000 0.804 293 E CB 0.002 29.622 29.700 -0.132 0.000 0.745 293 E HN 0.368 nan 8.360 nan 0.000 0.458 294 R N 0.404 120.823 120.500 -0.136 0.000 2.062 294 R HA -0.091 4.292 4.340 0.071 0.000 0.231 294 R C 2.512 178.751 176.300 -0.103 0.000 1.136 294 R CA 1.135 57.171 56.100 -0.106 0.000 0.948 294 R CB -0.465 29.788 30.300 -0.078 0.000 0.845 294 R HN 0.028 nan 8.270 nan 0.000 0.430 295 V N 1.703 121.540 119.914 -0.128 0.000 2.287 295 V HA -0.251 3.912 4.120 0.071 0.000 0.248 295 V C 2.306 178.303 176.094 -0.163 0.000 1.053 295 V CA 1.782 63.989 62.300 -0.156 0.000 1.027 295 V CB -0.458 31.196 31.823 -0.281 0.000 0.646 295 V HN 0.311 nan 8.190 nan 0.000 0.447 296 E N 0.103 120.188 120.200 -0.192 0.000 2.097 296 E HA -0.214 4.178 4.350 0.071 0.000 0.196 296 E C 2.315 178.853 176.600 -0.103 0.000 1.000 296 E CA 2.058 58.374 56.400 -0.138 0.000 0.804 296 E CB -0.615 29.005 29.700 -0.134 0.000 0.740 296 E HN 0.631 nan 8.360 nan 0.000 0.454 297 T N 1.298 115.791 114.554 -0.102 0.000 2.684 297 T HA -0.125 4.267 4.350 0.071 0.000 0.267 297 T C 2.183 176.829 174.700 -0.090 0.000 1.036 297 T CA 1.502 63.552 62.100 -0.084 0.000 1.148 297 T CB -0.308 68.510 68.868 -0.083 0.000 0.863 297 T HN -0.019 nan 8.240 nan 0.000 0.436 298 V N 1.529 121.380 119.914 -0.106 0.000 2.307 298 V HA -0.110 4.053 4.120 0.071 0.000 0.245 298 V C 2.526 178.508 176.094 -0.186 0.000 1.045 298 V CA 1.414 63.637 62.300 -0.128 0.000 1.024 298 V CB -0.773 30.979 31.823 -0.117 0.000 0.651 298 V HN 0.433 nan 8.190 nan 0.000 0.449 299 L N 0.361 121.474 121.223 -0.183 0.000 2.043 299 L HA -0.255 4.127 4.340 0.071 0.000 0.212 299 L C 3.001 179.765 176.870 -0.177 0.000 1.075 299 L CA 2.390 57.089 54.840 -0.235 0.000 0.752 299 L CB -1.019 41.005 42.059 -0.058 0.000 0.891 299 L HN 0.460 nan 8.230 nan 0.000 0.432 300 K N 0.011 120.360 120.400 -0.086 0.000 2.057 300 K HA -0.162 4.201 4.320 0.071 0.000 0.206 300 K C 2.114 178.696 176.600 -0.030 0.000 1.050 300 K CA 1.245 57.509 56.287 -0.037 0.000 0.935 300 K CB -0.508 31.975 32.500 -0.029 0.000 0.715 300 K HN 0.142 nan 8.250 nan 0.000 0.439 301 K N 0.283 120.660 120.400 -0.037 0.000 2.057 301 K HA 0.053 4.415 4.320 0.071 0.000 0.207 301 K C 2.227 178.871 176.600 0.074 0.000 1.049 301 K CA 1.310 57.625 56.287 0.047 0.000 0.931 301 K CB -0.391 32.110 32.500 0.001 0.000 0.714 301 K HN 0.450 nan 8.250 nan 0.000 0.440 302 L N 0.722 121.866 121.223 -0.131 0.000 2.046 302 L HA -0.183 4.199 4.340 0.071 0.000 0.208 302 L C 2.712 179.539 176.870 -0.072 0.000 1.077 302 L CA 1.514 56.228 54.840 -0.211 0.000 0.747 302 L CB -0.575 41.117 42.059 -0.612 0.000 0.896 302 L HN 0.201 nan 8.230 nan 0.000 0.432 303 E N 0.855 121.025 120.200 -0.051 0.000 2.072 303 E HA -0.241 4.152 4.350 0.071 0.000 0.191 303 E C 1.925 178.570 176.600 0.075 0.000 0.985 303 E CA 1.384 57.862 56.400 0.130 0.000 0.801 303 E CB -0.264 29.543 29.700 0.177 0.000 0.750 303 E HN 0.798 nan 8.360 nan 0.000 0.452 304 E N -1.334 118.883 120.200 0.028 0.000 2.268 304 E HA -0.187 4.205 4.350 0.071 0.000 0.195 304 E C 1.396 177.900 176.600 -0.160 0.000 0.995 304 E CA 1.526 57.887 56.400 -0.064 0.000 0.836 304 E CB -0.462 29.170 29.700 -0.112 0.000 0.763 304 E HN 0.600 nan 8.360 nan 0.000 0.491 305 H N -0.269 118.796 119.070 -0.008 0.000 2.538 305 H HA 0.287 4.891 4.556 0.080 0.000 0.286 305 H C 0.998 176.329 175.328 0.004 0.000 1.035 305 H CA 0.448 56.493 56.048 -0.005 0.000 1.169 305 H CB 0.894 30.647 29.762 -0.015 0.000 1.417 305 H HN 0.404 nan 8.280 nan 0.000 0.567 306 G N 0.593 109.442 108.800 0.082 0.000 2.162 306 G HA2 -0.307 3.695 3.960 0.071 0.000 0.260 306 G HA3 -0.307 3.695 3.960 0.071 0.000 0.260 306 G C 0.121 175.074 174.900 0.088 0.000 0.976 306 G CA 0.157 45.298 45.100 0.069 0.000 0.655 306 G HN 0.337 nan 8.290 nan 0.000 0.533 307 L N 0.613 121.907 121.223 0.119 0.000 2.418 307 L HA 0.665 5.048 4.340 0.071 0.000 0.274 307 L C 1.459 178.486 176.870 0.261 0.000 1.135 307 L CA 1.654 56.580 54.840 0.143 0.000 0.870 307 L CB 0.591 42.714 42.059 0.105 0.000 1.154 307 L HN 0.414 nan 8.230 nan 0.000 0.462 308 K N 3.237 123.736 120.400 0.164 0.000 2.102 308 K HA 0.141 4.503 4.320 0.071 0.000 0.206 308 K C 1.001 177.587 176.600 -0.025 0.000 1.031 308 K CA 0.768 57.100 56.287 0.076 0.000 0.962 308 K CB -0.354 32.150 32.500 0.007 0.000 0.811 308 K HN 0.455 nan 8.250 nan 0.000 0.453 309 R N 1.334 121.844 120.500 0.017 0.000 2.441 309 R HA 0.480 4.863 4.340 0.071 0.000 0.300 309 R C -0.578 175.780 176.300 0.096 0.000 1.284 309 R CA 0.023 56.107 56.100 -0.028 0.000 1.069 309 R CB -2.221 28.072 30.300 -0.012 0.000 1.087 309 R HN 0.613 nan 8.270 nan 0.000 0.519 310 F N -2.278 117.682 119.950 0.017 0.000 2.645 310 F HA 0.731 5.303 4.527 0.076 0.000 0.310 310 F C -0.192 175.637 175.800 0.049 0.000 1.102 310 F CA -1.240 56.781 58.000 0.035 0.000 0.952 310 F CB 1.789 40.801 39.000 0.021 0.000 1.326 310 F HN 0.163 nan 8.300 nan 0.000 0.456 311 T N 1.096 115.834 114.554 0.307 0.000 2.859 311 T HA 0.405 4.798 4.350 0.071 0.000 0.281 311 T C -0.889 173.963 174.700 0.254 0.000 1.005 311 T CA -0.718 61.506 62.100 0.208 0.000 1.025 311 T CB 0.730 69.755 68.868 0.261 0.000 0.977 311 T HN 0.707 nan 8.240 nan 0.000 0.458 312 K N 5.908 126.408 120.400 0.166 0.000 2.267 312 K HA 0.349 4.711 4.320 0.071 0.000 0.282 312 K C -2.159 174.507 176.600 0.109 0.000 1.078 312 K CA -1.718 54.658 56.287 0.148 0.000 0.903 312 K CB 0.988 33.551 32.500 0.105 0.000 1.111 312 K HN 0.529 nan 8.250 nan 0.000 0.475 313 P HA 0.110 nan 4.420 nan 0.000 0.278 313 P C -0.246 177.163 177.300 0.181 0.000 1.238 313 P CA -0.317 62.847 63.100 0.107 0.000 0.794 313 P CB 1.544 33.308 31.700 0.106 0.000 0.955 314 S N 0.239 116.015 115.700 0.126 0.000 2.503 314 S HA 0.293 4.805 4.470 0.071 0.000 0.217 314 S C 0.961 175.609 174.600 0.080 0.000 0.999 314 S CA 0.543 58.830 58.200 0.145 0.000 0.914 314 S CB 0.039 63.268 63.200 0.048 0.000 0.782 314 S HN 0.839 nan 8.310 nan 0.000 0.520 315 G N -0.460 108.326 108.800 -0.023 0.000 2.645 315 G HA2 0.665 4.668 3.960 0.071 0.000 0.292 315 G HA3 0.665 4.668 3.960 0.071 0.000 0.292 315 G C -0.674 174.063 174.900 -0.272 0.000 1.415 315 G CA -0.030 44.862 45.100 -0.347 0.000 0.785 315 G HN 0.741 nan 8.290 nan 0.000 0.483 316 A N -1.499 121.040 122.820 -0.469 0.000 6.507 316 A HA 0.222 4.585 4.320 0.071 0.000 0.242 316 A C 0.222 177.547 177.584 -0.432 0.000 2.201 316 A CA 1.378 53.011 52.037 -0.672 0.000 0.699 316 A CB -1.414 17.043 19.000 -0.905 0.000 0.971 316 A HN 2.349 nan 8.150 nan 0.000 0.369 317 F N -3.002 116.594 119.950 -0.591 0.000 2.850 317 F HA 0.700 5.261 4.527 0.057 0.000 0.329 317 F C -0.320 175.132 175.800 -0.579 0.000 1.182 317 F CA -0.944 56.756 58.000 -0.500 0.000 1.270 317 F CB -0.568 38.044 39.000 -0.646 0.000 0.979 317 F HN 0.438 nan 8.300 nan 0.000 0.506 318 Y N 1.037 121.285 120.300 -0.087 0.000 2.468 318 Y HA 0.726 5.304 4.550 0.047 0.000 0.342 318 Y C -0.141 175.716 175.900 -0.073 0.000 1.021 318 Y CA -1.829 56.225 58.100 -0.077 0.000 1.079 318 Y CB 1.949 40.278 38.460 -0.219 0.000 1.226 318 Y HN -0.028 nan 8.280 nan 0.000 0.460 319 I N 2.167 122.806 120.570 0.114 0.000 2.447 319 I HA 0.320 4.533 4.170 0.071 0.000 0.287 319 I C -0.795 175.346 176.117 0.039 0.000 1.023 319 I CA -0.539 60.798 61.300 0.061 0.000 1.083 319 I CB 2.042 40.058 38.000 0.026 0.000 1.245 319 I HN 0.576 nan 8.210 nan 0.000 0.434 320 T N 5.310 119.888 114.554 0.040 0.000 2.795 320 T HA 0.757 5.150 4.350 0.071 0.000 0.282 320 T C -0.239 174.542 174.700 0.134 0.000 0.980 320 T CA -0.481 61.638 62.100 0.032 0.000 1.012 320 T CB 1.536 70.390 68.868 -0.023 0.000 0.936 320 T HN 0.698 nan 8.240 nan 0.000 0.457 321 A N 1.959 124.848 122.820 0.115 0.000 2.515 321 A HA 0.827 5.189 4.320 0.071 0.000 0.298 321 A C -0.437 177.209 177.584 0.103 0.000 1.059 321 A CA -0.874 51.253 52.037 0.151 0.000 0.698 321 A CB 1.068 20.145 19.000 0.127 0.000 1.289 321 A HN 0.880 nan 8.150 nan 0.000 0.404 322 E N 1.421 121.680 120.200 0.098 0.000 2.156 322 E HA 0.622 5.014 4.350 0.071 0.000 0.279 322 E C -0.788 175.816 176.600 0.007 0.000 0.965 322 E CA -0.540 55.888 56.400 0.047 0.000 0.789 322 E CB 0.757 30.480 29.700 0.037 0.000 1.098 322 E HN 0.667 nan 8.360 nan 0.000 0.397 323 L N 2.865 124.058 121.223 -0.048 0.000 2.375 323 L HA 0.535 4.918 4.340 0.071 0.000 0.268 323 L C -1.765 175.035 176.870 -0.118 0.000 1.058 323 L CA -2.187 52.578 54.840 -0.125 0.000 0.803 323 L CB 2.217 44.120 42.059 -0.259 0.000 1.212 323 L HN 0.501 nan 8.230 nan 0.000 0.451 324 P HA 0.194 nan 4.420 nan 0.000 0.214 324 P C -0.875 176.362 177.300 -0.105 0.000 1.826 324 P CA 0.057 63.101 63.100 -0.094 0.000 0.977 324 P CB 0.270 31.924 31.700 -0.075 0.000 1.930 325 V N -0.223 119.625 119.914 -0.110 0.000 3.078 325 V HA 0.115 4.278 4.120 0.071 0.000 0.311 325 V C 1.516 177.594 176.094 -0.027 0.000 1.138 325 V CA -0.555 61.704 62.300 -0.068 0.000 1.007 325 V CB 2.164 33.869 31.823 -0.198 0.000 1.045 325 V HN -0.050 nan 8.190 nan 0.000 0.432 326 E N 0.419 120.632 120.200 0.022 0.000 2.028 326 E HA -0.103 4.289 4.350 0.071 0.000 0.191 326 E C 0.260 176.870 176.600 0.017 0.000 0.988 326 E CA 1.459 57.868 56.400 0.016 0.000 0.799 326 E CB 0.088 29.805 29.700 0.028 0.000 0.755 326 E HN 0.825 nan 8.360 nan 0.000 0.447 327 D N -2.055 118.368 120.400 0.038 0.000 2.549 327 D HA 0.510 5.193 4.640 0.071 0.000 0.251 327 D C 0.325 176.641 176.300 0.026 0.000 1.153 327 D CA 0.245 54.266 54.000 0.035 0.000 0.861 327 D CB 1.406 42.237 40.800 0.053 0.000 1.207 327 D HN 0.059 nan 8.370 nan 0.000 0.543 328 A N 3.677 126.508 122.820 0.019 0.000 1.930 328 A HA -0.135 4.228 4.320 0.071 0.000 0.217 328 A C 1.789 179.418 177.584 0.075 0.000 1.175 328 A CA 1.412 53.474 52.037 0.042 0.000 0.627 328 A CB -0.399 18.629 19.000 0.047 0.000 0.815 328 A HN 0.704 nan 8.150 nan 0.000 0.443 329 E N -0.399 119.831 120.200 0.050 0.000 2.153 329 E HA -0.188 4.204 4.350 0.071 0.000 0.194 329 E C 2.115 178.715 176.600 -0.001 0.000 0.988 329 E CA 1.429 57.846 56.400 0.028 0.000 0.811 329 E CB -0.130 29.588 29.700 0.030 0.000 0.746 329 E HN 0.689 nan 8.360 nan 0.000 0.466 330 E N 0.526 120.744 120.200 0.029 0.000 2.072 330 E HA -0.185 4.207 4.350 0.071 0.000 0.190 330 E C 1.577 178.205 176.600 0.046 0.000 0.982 330 E CA 1.145 57.575 56.400 0.051 0.000 0.803 330 E CB -1.010 28.764 29.700 0.124 0.000 0.755 330 E HN 0.456 nan 8.360 nan 0.000 0.453 331 F N 1.428 121.235 119.950 -0.238 0.000 2.186 331 F HA 0.150 4.706 4.527 0.048 0.000 0.299 331 F C 2.592 178.286 175.800 -0.176 0.000 1.090 331 F CA 1.504 59.192 58.000 -0.519 0.000 1.307 331 F CB -0.428 38.081 39.000 -0.818 0.000 1.019 331 F HN 0.255 nan 8.300 nan 0.000 0.489 332 A N 0.836 123.504 122.820 -0.253 0.000 1.902 332 A HA -0.142 4.221 4.320 0.071 0.000 0.217 332 A C 2.437 179.869 177.584 -0.253 0.000 1.181 332 A CA 2.502 54.370 52.037 -0.282 0.000 0.623 332 A CB -1.412 17.533 19.000 -0.093 0.000 0.818 332 A HN 0.451 nan 8.150 nan 0.000 0.443 333 R N -1.325 119.041 120.500 -0.222 0.000 2.075 333 R HA -0.065 4.318 4.340 0.071 0.000 0.232 333 R C 1.263 177.431 176.300 -0.220 0.000 1.126 333 R CA 1.275 57.162 56.100 -0.354 0.000 0.963 333 R CB -1.579 28.384 30.300 -0.562 0.000 0.858 333 R HN 0.789 nan 8.270 nan 0.000 0.435 337 T N -2.864 111.621 114.554 -0.116 0.000 2.706 337 T HA -0.096 4.296 4.350 0.071 0.000 0.255 337 T C 1.087 175.674 174.700 -0.189 0.000 1.048 337 T CA 1.683 63.736 62.100 -0.077 0.000 1.153 337 T CB -0.170 68.699 68.868 0.001 0.000 0.865 337 T HN 0.103 nan 8.240 nan 0.000 0.414 338 D N 0.395 120.553 120.400 -0.404 0.000 2.491 338 D HA 0.351 5.033 4.640 0.071 0.000 0.228 338 D C -1.043 174.872 176.300 -0.641 0.000 1.183 338 D CA -0.779 52.927 54.000 -0.490 0.000 0.827 338 D CB -0.464 40.048 40.800 -0.480 0.000 0.989 338 D HN 0.374 nan 8.370 nan 0.000 0.494 339 F N 0.989 120.525 119.950 -0.691 0.000 2.650 339 F HA 0.401 4.970 4.527 0.070 0.000 0.310 339 F C -1.539 174.082 175.800 -0.298 0.000 1.112 339 F CA -0.733 56.928 58.000 -0.565 0.000 0.986 339 F CB 1.026 39.502 39.000 -0.872 0.000 1.285 339 F HN -0.054 nan 8.300 nan 0.000 0.440 343 G N 1.004 109.735 108.800 -0.115 0.000 2.179 343 G HA2 -0.306 3.697 3.960 0.071 0.000 0.257 343 G HA3 -0.306 3.697 3.960 0.071 0.000 0.257 343 G C 0.024 174.859 174.900 -0.109 0.000 1.010 343 G CA 0.508 45.542 45.100 -0.110 0.000 0.736 343 G HN 0.386 nan 8.290 nan 0.000 0.513 344 E N -0.915 119.223 120.200 -0.103 0.000 2.312 344 E HA 0.730 5.123 4.350 0.071 0.000 0.267 344 E C -0.435 176.141 176.600 -0.040 0.000 0.894 344 E CA -0.475 55.880 56.400 -0.074 0.000 0.773 344 E CB 2.387 32.120 29.700 0.054 0.000 1.241 344 E HN 0.130 nan 8.360 nan 0.000 0.432 345 T N 0.260 114.799 114.554 -0.025 0.000 2.843 345 T HA 0.515 4.908 4.350 0.071 0.000 0.302 345 T C -1.022 173.719 174.700 0.067 0.000 1.232 345 T CA -0.273 61.862 62.100 0.058 0.000 1.009 345 T CB 1.949 70.815 68.868 -0.004 0.000 1.254 345 T HN 0.388 nan 8.240 nan 0.000 0.504 349 A N 2.177 125.061 122.820 0.107 0.000 2.249 349 A HA 0.930 5.292 4.320 0.071 0.000 0.314 349 A C -2.596 175.070 177.584 0.137 0.000 1.290 349 A CA -1.825 50.297 52.037 0.140 0.000 0.893 349 A CB 0.390 19.512 19.000 0.204 0.000 1.165 349 A HN 0.765 nan 8.150 nan 0.000 0.530 350 P HA 0.043 nan 4.420 nan 0.000 0.268 350 P C 0.657 178.082 177.300 0.208 0.000 1.204 350 P CA -0.183 62.995 63.100 0.131 0.000 0.768 350 P CB 0.652 32.411 31.700 0.099 0.000 0.842 351 L N 3.750 125.084 121.223 0.185 0.000 2.492 351 L HA 0.082 4.465 4.340 0.071 0.000 0.223 351 L C 2.237 179.346 176.870 0.399 0.000 1.132 351 L CA 1.083 56.079 54.840 0.259 0.000 0.850 351 L CB -0.789 41.353 42.059 0.138 0.000 0.966 351 L HN 0.262 nan 8.230 nan 0.000 0.454 352 R N -0.472 120.189 120.500 0.268 0.000 2.117 352 R HA -0.168 4.214 4.340 0.071 0.000 0.243 352 R C 1.918 178.325 176.300 0.178 0.000 1.143 352 R CA 1.476 57.707 56.100 0.220 0.000 0.968 352 R CB -0.575 29.790 30.300 0.109 0.000 0.863 352 R HN 0.486 nan 8.270 nan 0.000 0.444 353 G N -0.901 107.952 108.800 0.089 0.000 2.598 353 G HA2 -0.160 3.843 3.960 0.071 0.000 0.215 353 G HA3 -0.160 3.843 3.960 0.071 0.000 0.215 353 G C 0.731 175.396 174.900 -0.390 0.000 1.131 353 G CA 0.051 45.056 45.100 -0.159 0.000 0.785 353 G HN 0.295 nan 8.290 nan 0.000 0.539 354 F N -0.846 118.967 119.950 -0.228 0.000 2.765 354 F HA 0.401 4.957 4.527 0.049 0.000 0.302 354 F C 0.113 175.540 175.800 -0.622 0.000 1.111 354 F CA -0.602 57.094 58.000 -0.506 0.000 1.359 354 F CB 0.125 38.849 39.000 -0.460 0.000 1.097 354 F HN -0.040 nan 8.300 nan 0.000 0.577 355 Y N -0.725 119.520 120.300 -0.092 0.000 2.468 355 Y HA 0.399 4.987 4.550 0.063 0.000 0.342 355 Y C 0.712 176.632 175.900 0.033 0.000 1.021 355 Y CA -0.918 57.193 58.100 0.019 0.000 1.079 355 Y CB 1.569 40.077 38.460 0.081 0.000 1.226 355 Y HN -0.216 nan 8.280 nan 0.000 0.460 356 L N 0.300 121.725 121.223 0.337 0.000 2.221 356 L HA 0.078 4.461 4.340 0.071 0.000 0.202 356 L C 0.520 177.505 176.870 0.191 0.000 1.074 356 L CA 0.480 55.471 54.840 0.252 0.000 0.795 356 L CB 0.040 42.277 42.059 0.296 0.000 0.960 356 L HN 0.612 nan 8.230 nan 0.000 0.458 357 T N 2.929 117.611 114.554 0.213 0.000 2.831 357 T HA 0.083 4.476 4.350 0.071 0.000 0.291 357 T C -2.283 172.469 174.700 0.087 0.000 0.981 357 T CA -0.768 61.415 62.100 0.138 0.000 1.174 357 T CB 0.255 69.206 68.868 0.138 0.000 0.929 357 T HN -0.027 nan 8.240 nan 0.000 0.532 358 P HA 0.306 nan 4.420 nan 0.000 0.271 358 P C 1.098 178.399 177.300 0.001 0.000 1.216 358 P CA 0.295 63.415 63.100 0.034 0.000 0.771 358 P CB 0.568 32.288 31.700 0.034 0.000 0.864 359 G N 1.696 110.485 108.800 -0.018 0.000 2.258 359 G HA2 -0.205 3.798 3.960 0.071 0.000 0.233 359 G HA3 -0.205 3.798 3.960 0.071 0.000 0.233 359 G C -0.084 174.749 174.900 -0.110 0.000 1.006 359 G CA -0.325 44.748 45.100 -0.044 0.000 0.620 359 G HN 0.473 nan 8.290 nan 0.000 0.511 360 L N 0.720 121.822 121.223 -0.201 0.000 2.371 360 L HA 0.508 4.890 4.340 0.071 0.000 0.272 360 L C 1.726 178.262 176.870 -0.557 0.000 1.124 360 L CA 0.655 55.204 54.840 -0.484 0.000 0.816 360 L CB 1.003 42.587 42.059 -0.792 0.000 1.129 360 L HN 1.152 nan 8.230 nan 0.000 0.448 361 G N 1.126 109.634 108.800 -0.486 0.000 2.160 361 G HA2 -0.311 3.691 3.960 0.071 0.000 0.251 361 G HA3 -0.311 3.691 3.960 0.071 0.000 0.251 361 G C 0.928 175.835 174.900 0.013 0.000 1.008 361 G CA 0.640 45.689 45.100 -0.086 0.000 0.724 361 G HN 0.539 nan 8.290 nan 0.000 0.514 362 K N 0.486 120.865 120.400 -0.035 0.000 2.097 362 K HA 0.035 4.398 4.320 0.071 0.000 0.205 362 K C 2.334 178.939 176.600 0.009 0.000 1.050 362 K CA 1.886 58.171 56.287 -0.003 0.000 0.938 362 K CB -0.320 32.169 32.500 -0.018 0.000 0.718 362 K HN 0.893 nan 8.250 nan 0.000 0.442 363 K N -0.202 120.198 120.400 -0.000 0.000 2.399 363 K HA 0.262 4.624 4.320 0.071 0.000 0.204 363 K C -0.245 176.359 176.600 0.007 0.000 1.023 363 K CA -0.223 56.059 56.287 -0.008 0.000 1.127 363 K CB 0.500 32.984 32.500 -0.025 0.000 0.856 363 K HN 0.222 nan 8.250 nan 0.000 0.514 364 E N 1.911 122.138 120.200 0.046 0.000 2.212 364 E HA 0.491 4.883 4.350 0.071 0.000 0.270 364 E C -0.402 176.243 176.600 0.075 0.000 0.956 364 E CA -0.998 55.447 56.400 0.075 0.000 0.825 364 E CB 1.916 31.698 29.700 0.137 0.000 1.167 364 E HN 0.309 nan 8.360 nan 0.000 0.400 365 I N -1.911 118.694 120.570 0.058 0.000 3.074 365 I HA 0.620 4.832 4.170 0.071 0.000 0.310 365 I C -1.001 175.116 176.117 -0.000 0.000 1.153 365 I CA -1.171 60.158 61.300 0.048 0.000 0.993 365 I CB 2.366 40.407 38.000 0.069 0.000 1.237 365 I HN 0.325 nan 8.210 nan 0.000 0.443 366 R N 3.464 123.949 120.500 -0.025 0.000 2.562 366 R HA 0.734 5.117 4.340 0.071 0.000 0.298 366 R C -1.771 174.553 176.300 0.039 0.000 0.961 366 R CA -0.705 55.353 56.100 -0.070 0.000 0.881 366 R CB 1.902 32.039 30.300 -0.272 0.000 1.159 366 R HN 0.778 nan 8.270 nan 0.000 0.450 367 I N 3.185 123.799 120.570 0.073 0.000 2.389 367 I HA 0.371 4.583 4.170 0.071 0.000 0.288 367 I C -0.243 175.977 176.117 0.171 0.000 0.999 367 I CA -0.791 60.568 61.300 0.098 0.000 1.129 367 I CB 2.023 40.047 38.000 0.040 0.000 1.288 367 I HN 0.648 nan 8.210 nan 0.000 0.444 368 A N 5.425 128.362 122.820 0.195 0.000 2.260 368 A HA 0.378 4.740 4.320 0.071 0.000 0.308 368 A C -0.161 177.455 177.584 0.054 0.000 1.254 368 A CA -0.379 51.771 52.037 0.189 0.000 0.874 368 A CB 0.315 19.484 19.000 0.281 0.000 1.153 368 A HN 0.866 nan 8.150 nan 0.000 0.527 369 C N 3.691 122.999 119.300 0.013 0.000 2.861 369 C HA 0.321 4.823 4.460 0.071 0.000 0.542 369 C C 1.373 176.314 174.990 -0.081 0.000 1.074 369 C CA -0.080 58.934 59.018 -0.006 0.000 1.232 369 C CB -2.151 25.625 27.740 0.061 0.000 1.433 369 C HN 0.722 nan 8.230 nan 0.000 0.606 370 V N -0.459 119.385 119.914 -0.117 0.000 2.933 370 V HA 0.506 4.668 4.120 0.071 0.000 0.374 370 V C -0.233 175.809 176.094 -0.087 0.000 1.321 370 V CA 0.137 62.342 62.300 -0.159 0.000 1.290 370 V CB -0.855 30.845 31.823 -0.205 0.000 1.346 370 V HN 0.549 nan 8.190 nan 0.000 0.560 371 L N -0.340 120.837 121.223 -0.077 0.000 2.376 371 L HA 0.617 5.000 4.340 0.071 0.000 0.258 371 L C 0.016 176.832 176.870 -0.091 0.000 1.013 371 L CA -0.723 54.083 54.840 -0.056 0.000 0.822 371 L CB 2.237 44.286 42.059 -0.017 0.000 1.388 371 L HN 0.121 nan 8.230 nan 0.000 0.413 372 E N 2.044 122.197 120.200 -0.078 0.000 2.442 372 E HA -0.068 4.324 4.350 0.071 0.000 0.262 372 E C 0.619 177.166 176.600 -0.089 0.000 1.004 372 E CA 0.149 56.494 56.400 -0.092 0.000 0.928 372 E CB 1.178 30.842 29.700 -0.060 0.000 0.937 372 E HN 0.652 nan 8.360 nan 0.000 0.446 373 K N 4.130 124.469 120.400 -0.102 0.000 2.107 373 K HA -0.254 4.108 4.320 0.071 0.000 0.211 373 K C 0.873 177.426 176.600 -0.077 0.000 1.049 373 K CA 2.093 58.324 56.287 -0.093 0.000 0.927 373 K CB -0.084 32.358 32.500 -0.096 0.000 0.714 373 K HN 0.311 nan 8.250 nan 0.000 0.452 374 D N 1.104 121.465 120.400 -0.065 0.000 2.117 374 D HA -0.070 4.612 4.640 0.071 0.000 0.198 374 D C 2.148 178.405 176.300 -0.071 0.000 0.982 374 D CA 1.049 55.015 54.000 -0.057 0.000 0.828 374 D CB -0.184 40.591 40.800 -0.040 0.000 0.967 374 D HN 0.236 nan 8.370 nan 0.000 0.464 375 L N 0.054 121.234 121.223 -0.070 0.000 2.093 375 L HA -0.133 4.250 4.340 0.071 0.000 0.208 375 L C 2.351 179.121 176.870 -0.166 0.000 1.085 375 L CA 0.357 55.138 54.840 -0.098 0.000 0.755 375 L CB -0.272 41.767 42.059 -0.034 0.000 0.904 375 L HN 0.061 nan 8.230 nan 0.000 0.435 376 L N -0.623 120.530 121.223 -0.117 0.000 2.046 376 L HA -0.221 4.161 4.340 0.071 0.000 0.208 376 L C 2.779 179.573 176.870 -0.126 0.000 1.077 376 L CA 1.824 56.595 54.840 -0.115 0.000 0.747 376 L CB -0.561 41.446 42.059 -0.086 0.000 0.896 376 L HN 0.168 nan 8.230 nan 0.000 0.432 377 S N -1.015 114.621 115.700 -0.107 0.000 2.368 377 S HA -0.250 4.263 4.470 0.071 0.000 0.225 377 S C 2.267 176.804 174.600 -0.105 0.000 1.030 377 S CA 1.439 59.587 58.200 -0.087 0.000 0.999 377 S CB -0.291 62.872 63.200 -0.062 0.000 0.844 377 S HN 0.465 nan 8.310 nan 0.000 0.459 378 R N 1.467 121.883 120.500 -0.140 0.000 2.075 378 R HA 0.197 4.580 4.340 0.071 0.000 0.232 378 R C 2.236 178.382 176.300 -0.255 0.000 1.126 378 R CA 1.801 57.801 56.100 -0.166 0.000 0.963 378 R CB -1.255 28.942 30.300 -0.172 0.000 0.858 378 R HN 0.379 nan 8.270 nan 0.000 0.435 379 A N 0.750 123.334 122.820 -0.392 0.000 1.940 379 A HA -0.099 4.263 4.320 0.071 0.000 0.219 379 A C 2.018 179.512 177.584 -0.150 0.000 1.176 379 A CA 1.520 53.334 52.037 -0.372 0.000 0.631 379 A CB -0.490 18.323 19.000 -0.312 0.000 0.814 379 A HN 0.308 nan 8.150 nan 0.000 0.446 380 I N 0.177 120.662 120.570 -0.141 0.000 2.353 380 I HA -0.135 4.077 4.170 0.071 0.000 0.248 380 I C 1.659 177.666 176.117 -0.183 0.000 1.119 380 I CA 1.211 62.430 61.300 -0.135 0.000 1.417 380 I CB -1.414 36.506 38.000 -0.135 0.000 1.078 380 I HN 0.265 nan 8.210 nan 0.000 0.421 381 D N 0.988 121.295 120.400 -0.154 0.000 2.117 381 D HA -0.123 4.560 4.640 0.071 0.000 0.197 381 D C 2.425 178.690 176.300 -0.058 0.000 0.987 381 D CA 1.050 54.965 54.000 -0.142 0.000 0.829 381 D CB -0.048 40.736 40.800 -0.027 0.000 0.961 381 D HN 0.125 nan 8.370 nan 0.000 0.460 382 V N 1.029 120.946 119.914 0.006 0.000 2.427 382 V HA -0.140 4.022 4.120 0.071 0.000 0.248 382 V C 1.490 177.668 176.094 0.140 0.000 1.051 382 V CA 0.479 62.860 62.300 0.135 0.000 1.048 382 V CB -0.379 31.546 31.823 0.171 0.000 0.666 382 V HN 0.109 nan 8.190 nan 0.000 0.456 386 G N 0.731 109.429 108.800 -0.171 0.000 2.408 386 G HA2 0.118 4.121 3.960 0.071 0.000 0.217 386 G HA3 0.118 4.121 3.960 0.071 0.000 0.217 386 G C 1.746 176.645 174.900 -0.002 0.000 1.150 386 G CA 1.469 46.122 45.100 -0.746 0.000 0.776 386 G HN 0.677 nan 8.290 nan 0.000 0.542 387 L N 1.309 122.594 121.223 0.103 0.000 2.083 387 L HA 0.250 4.632 4.340 0.071 0.000 0.209 387 L C 2.227 179.085 176.870 -0.019 0.000 1.083 387 L CA 1.873 56.702 54.840 -0.019 0.000 0.752 387 L CB -0.928 41.027 42.059 -0.175 0.000 0.899 387 L HN 0.311 nan 8.230 nan 0.000 0.433 391 C N 0.699 119.919 119.300 -0.134 0.000 2.489 391 C HA 0.363 4.865 4.460 0.071 0.000 0.279 391 C C 1.217 176.116 174.990 -0.152 0.000 1.266 391 C CA 1.261 60.189 59.018 -0.151 0.000 1.707 391 C CB -0.845 26.859 27.740 -0.061 0.000 2.059 391 C HN 0.465 nan 8.230 nan 0.000 0.481 392 S N 0.000 115.651 115.700 -0.081 0.000 2.498 392 S HA 0.000 4.513 4.470 0.071 0.000 0.327 392 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 392 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 392 S HN 0.000 nan 8.310 nan 0.000 0.517