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 3fx3_1_A DATA FIRST_RESID 3 DATA SEQUENCE HEAQKAIARN SLLIRSLPEQ HVDALLSQAV WRSYDRGETL FLQEEKAQAI DATA SEQUENCE HVVIDGWVKL FRXTPTGSEA VVSVFTRGES FGEAVALRNT PYPVSAEAVT DATA SEQUENCE PCEVXHIPSP VFVSLXRRDP EICISILATT FGHLHSLVAQ LEQLKAQTGA DATA SEQUENCE QRVAEFLLEL CDXXXXXCEV TLPYDKXLIA GRLGXKPESL SRAFSRLKAA DATA SEQUENCE GVTVKRNHAE IEDIALLRDY AES 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.249 175.328 -0.131 0.000 0.993 3 H CA 0.000 55.850 56.048 -0.330 0.000 1.023 3 H CB 0.000 29.339 29.762 -0.704 0.000 1.292 4 E N 1.604 121.796 120.200 -0.013 0.000 2.031 4 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 4 E C 2.155 178.776 176.600 0.035 0.000 0.994 4 E CA 1.395 57.808 56.400 0.021 0.000 0.800 4 E CB 0.309 30.005 29.700 -0.007 0.000 0.752 4 E HN 0.431 nan 8.360 nan 0.000 0.447 5 A N 0.297 123.124 122.820 0.012 0.000 1.972 5 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 5 A C 2.037 179.654 177.584 0.055 0.000 1.169 5 A CA 1.615 53.665 52.037 0.022 0.000 0.635 5 A CB -0.414 18.588 19.000 0.003 0.000 0.810 5 A HN 0.266 nan 8.150 nan 0.000 0.446 6 Q N -0.134 119.713 119.800 0.079 0.000 2.137 6 Q HA -0.008 4.332 4.340 -0.000 0.000 0.198 6 Q C 1.939 178.071 176.000 0.220 0.000 0.960 6 Q CA 1.570 57.470 55.803 0.161 0.000 0.847 6 Q CB -0.172 28.688 28.738 0.204 0.000 0.915 6 Q HN 0.676 nan 8.270 nan 0.000 0.448 7 K N 0.170 120.704 120.400 0.224 0.000 2.097 7 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 7 K C 2.045 178.708 176.600 0.106 0.000 1.050 7 K CA 0.998 57.405 56.287 0.201 0.000 0.938 7 K CB -0.162 32.455 32.500 0.195 0.000 0.718 7 K HN 0.179 nan 8.250 nan 0.000 0.442 8 A N 1.525 124.393 122.820 0.081 0.000 1.902 8 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 8 A C 2.121 179.729 177.584 0.040 0.000 1.181 8 A CA 1.315 53.383 52.037 0.050 0.000 0.623 8 A CB -0.596 18.427 19.000 0.038 0.000 0.818 8 A HN 0.165 nan 8.150 nan 0.000 0.443 9 I N -0.151 120.447 120.570 0.047 0.000 2.163 9 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 9 I C 2.967 179.095 176.117 0.017 0.000 1.085 9 I CA 1.160 62.478 61.300 0.030 0.000 1.347 9 I CB -0.351 37.671 38.000 0.038 0.000 1.044 9 I HN 0.351 nan 8.210 nan 0.000 0.408 10 A N 0.672 123.511 122.820 0.031 0.000 1.978 10 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 10 A C 2.320 179.891 177.584 -0.021 0.000 1.170 10 A CA 1.590 53.619 52.037 -0.013 0.000 0.636 10 A CB -0.643 18.349 19.000 -0.014 0.000 0.810 10 A HN 0.358 nan 8.150 nan 0.000 0.448 11 R N -0.154 120.349 120.500 0.005 0.000 2.237 11 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 11 R C 0.947 177.246 176.300 -0.002 0.000 1.080 11 R CA 0.944 57.048 56.100 0.005 0.000 0.995 11 R CB -0.174 30.139 30.300 0.022 0.000 0.875 11 R HN 0.504 nan 8.270 nan 0.000 0.462 12 N N 0.466 119.161 118.700 -0.007 0.000 2.494 12 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 12 N C 0.405 175.899 175.510 -0.027 0.000 1.076 12 N CA 0.543 53.585 53.050 -0.013 0.000 0.908 12 N CB 0.132 38.613 38.487 -0.010 0.000 0.967 12 N HN 0.164 nan 8.380 nan 0.000 0.449 13 S N 0.131 115.806 115.700 -0.042 0.000 2.593 13 S HA 0.124 4.594 4.470 -0.000 0.000 0.269 13 S C 1.414 175.974 174.600 -0.066 0.000 1.334 13 S CA -0.684 57.478 58.200 -0.062 0.000 1.015 13 S CB 1.286 64.425 63.200 -0.101 0.000 0.912 13 S HN 0.070 nan 8.310 nan 0.000 0.541 14 L N 1.590 122.769 121.223 -0.074 0.000 2.083 14 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 14 L C 2.199 179.023 176.870 -0.078 0.000 1.083 14 L CA 1.633 56.427 54.840 -0.076 0.000 0.752 14 L CB -0.920 41.101 42.059 -0.064 0.000 0.899 14 L HN 0.861 nan 8.230 nan 0.000 0.433 15 L N -0.704 120.440 121.223 -0.132 0.000 1.989 15 L HA -0.226 4.113 4.340 -0.000 0.000 0.211 15 L C 2.262 179.065 176.870 -0.110 0.000 1.071 15 L CA 1.937 56.665 54.840 -0.186 0.000 0.749 15 L CB -0.554 41.319 42.059 -0.310 0.000 0.890 15 L HN 0.226 nan 8.230 nan 0.000 0.431 16 I N -0.736 119.782 120.570 -0.088 0.000 2.500 16 I HA -0.134 4.036 4.170 -0.000 0.000 0.252 16 I C 2.612 178.741 176.117 0.020 0.000 1.142 16 I CA 0.976 62.256 61.300 -0.032 0.000 1.451 16 I CB -1.170 36.807 38.000 -0.038 0.000 1.093 16 I HN 0.339 nan 8.210 nan 0.000 0.430 17 R N 0.468 120.978 120.500 0.017 0.000 2.193 17 R HA -0.069 4.270 4.340 -0.000 0.000 0.229 17 R C 2.163 178.551 176.300 0.147 0.000 1.110 17 R CA 1.155 57.293 56.100 0.062 0.000 0.988 17 R CB -0.073 30.234 30.300 0.011 0.000 0.871 17 R HN 0.265 nan 8.270 nan 0.000 0.458 18 S N 0.333 116.106 115.700 0.122 0.000 2.527 18 S HA 0.113 4.582 4.470 -0.000 0.000 0.222 18 S C 0.679 175.355 174.600 0.127 0.000 0.985 18 S CA 0.279 58.573 58.200 0.157 0.000 0.921 18 S CB 0.168 63.443 63.200 0.125 0.000 0.772 18 S HN 0.134 nan 8.310 nan 0.000 0.529 19 L N 2.247 123.542 121.223 0.120 0.000 2.357 19 L HA 0.388 4.727 4.340 -0.000 0.000 0.273 19 L C -2.609 174.339 176.870 0.130 0.000 1.080 19 L CA -2.472 52.453 54.840 0.141 0.000 0.803 19 L CB 0.324 42.478 42.059 0.159 0.000 1.174 19 L HN -0.157 nan 8.230 nan 0.000 0.443 20 P HA 0.016 nan 4.420 nan 0.000 0.271 20 P C 0.276 177.623 177.300 0.078 0.000 1.216 20 P CA -0.144 63.028 63.100 0.120 0.000 0.771 20 P CB 0.835 32.635 31.700 0.167 0.000 0.864 21 E N 4.155 124.373 120.200 0.030 0.000 2.136 21 E HA -0.323 4.027 4.350 -0.000 0.000 0.202 21 E C 1.641 178.216 176.600 -0.041 0.000 1.019 21 E CA 2.302 58.706 56.400 0.007 0.000 0.819 21 E CB -0.560 29.140 29.700 -0.000 0.000 0.739 21 E HN 0.591 nan 8.360 nan 0.000 0.458 22 Q N -1.429 118.287 119.800 -0.139 0.000 2.234 22 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 22 Q C 1.401 177.214 176.000 -0.312 0.000 0.980 22 Q CA 1.794 57.441 55.803 -0.260 0.000 0.869 22 Q CB -0.400 28.110 28.738 -0.380 0.000 0.912 22 Q HN 0.460 nan 8.270 nan 0.000 0.436 23 H N -0.414 118.670 119.070 0.023 0.000 2.575 23 H HA 0.179 4.735 4.556 -0.000 0.000 0.267 23 H C 1.986 177.336 175.328 0.037 0.000 0.966 23 H CA 0.398 56.462 56.048 0.027 0.000 1.165 23 H CB 0.588 30.366 29.762 0.026 0.000 1.433 23 H HN 0.116 nan 8.280 nan 0.000 0.544 24 V N 1.213 121.195 119.914 0.115 0.000 2.237 24 V HA -0.218 3.901 4.120 -0.000 0.000 0.245 24 V C 2.011 178.150 176.094 0.074 0.000 1.046 24 V CA 1.984 64.338 62.300 0.090 0.000 1.007 24 V CB -0.176 31.684 31.823 0.062 0.000 0.638 24 V HN 0.293 nan 8.190 nan 0.000 0.445 25 D N 0.343 120.779 120.400 0.060 0.000 2.144 25 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 25 D C 2.153 178.492 176.300 0.066 0.000 0.984 25 D CA 1.657 55.693 54.000 0.060 0.000 0.834 25 D CB -0.301 40.527 40.800 0.047 0.000 0.955 25 D HN 0.441 nan 8.370 nan 0.000 0.465 26 A N 0.270 123.131 122.820 0.068 0.000 2.015 26 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 26 A C 2.125 179.747 177.584 0.064 0.000 1.163 26 A CA 0.675 52.752 52.037 0.066 0.000 0.646 26 A CB -0.439 18.604 19.000 0.071 0.000 0.806 26 A HN 0.225 nan 8.150 nan 0.000 0.448 27 L N -0.369 120.897 121.223 0.072 0.000 2.044 27 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 27 L C 2.179 179.061 176.870 0.020 0.000 1.075 27 L CA 1.464 56.337 54.840 0.057 0.000 0.747 27 L CB -0.348 41.764 42.059 0.088 0.000 0.903 27 L HN 0.374 nan 8.230 nan 0.000 0.435 28 L N -1.209 120.033 121.223 0.030 0.000 2.201 28 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 28 L C 2.297 179.214 176.870 0.079 0.000 1.105 28 L CA 0.902 55.758 54.840 0.026 0.000 0.775 28 L CB -0.647 41.456 42.059 0.073 0.000 0.913 28 L HN 0.184 nan 8.230 nan 0.000 0.440 29 S N -0.600 115.153 115.700 0.087 0.000 2.507 29 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 29 S C 1.553 176.206 174.600 0.088 0.000 0.988 29 S CA 0.920 59.185 58.200 0.108 0.000 0.944 29 S CB -0.092 63.159 63.200 0.085 0.000 0.762 29 S HN 0.518 nan 8.310 nan 0.000 0.526 30 Q N 0.366 120.190 119.800 0.040 0.000 2.198 30 Q HA 0.404 4.744 4.340 -0.000 0.000 0.209 30 Q C 0.283 176.257 176.000 -0.044 0.000 0.848 30 Q CA -0.372 55.441 55.803 0.016 0.000 0.974 30 Q CB 0.556 29.299 28.738 0.008 0.000 1.115 30 Q HN 0.419 nan 8.270 nan 0.000 0.494 31 A N 0.779 123.531 122.820 -0.113 0.000 2.483 31 A HA 0.257 4.577 4.320 -0.000 0.000 0.238 31 A C 0.056 177.437 177.584 -0.338 0.000 1.070 31 A CA -0.090 51.729 52.037 -0.364 0.000 0.770 31 A CB 0.480 19.004 19.000 -0.793 0.000 1.008 31 A HN 0.127 nan 8.150 nan 0.000 0.497 32 V N 2.171 121.893 119.914 -0.320 0.000 2.370 32 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 32 V C -0.761 175.224 176.094 -0.181 0.000 1.029 32 V CA -0.178 62.051 62.300 -0.118 0.000 0.870 32 V CB 0.524 32.354 31.823 0.011 0.000 0.984 32 V HN 0.839 nan 8.190 nan 0.000 0.451 33 W N 5.478 126.792 121.300 0.024 0.000 2.391 33 W HA 0.758 5.418 4.660 -0.000 0.000 0.311 33 W C 0.336 176.889 176.519 0.057 0.000 1.087 33 W CA -0.606 56.737 57.345 -0.003 0.000 1.209 33 W CB 1.113 30.515 29.460 -0.096 0.000 1.273 33 W HN 0.262 nan 8.180 nan 0.000 0.482 34 R N 1.752 122.412 120.500 0.267 0.000 2.698 34 R HA 0.548 4.888 4.340 -0.000 0.000 0.275 34 R C -0.923 175.378 176.300 0.002 0.000 1.001 34 R CA -1.095 55.060 56.100 0.092 0.000 0.896 34 R CB 2.060 32.408 30.300 0.080 0.000 1.218 34 R HN 0.365 nan 8.270 nan 0.000 0.462 35 S N 1.305 116.910 115.700 -0.158 0.000 2.593 35 S HA 0.733 5.203 4.470 -0.000 0.000 0.297 35 S C -1.176 173.165 174.600 -0.432 0.000 1.112 35 S CA -0.512 57.617 58.200 -0.118 0.000 1.043 35 S CB 1.051 64.243 63.200 -0.013 0.000 1.054 35 S HN 0.390 nan 8.310 nan 0.000 0.516 36 Y N 0.180 120.537 120.300 0.095 0.000 2.457 36 Y HA 0.351 4.901 4.550 -0.000 0.000 0.343 36 Y C -0.168 175.774 175.900 0.070 0.000 0.994 36 Y CA -1.109 57.041 58.100 0.082 0.000 1.031 36 Y CB 1.224 39.733 38.460 0.083 0.000 1.246 36 Y HN 0.487 nan 8.280 nan 0.000 0.449 37 D N 1.365 121.876 120.400 0.185 0.000 2.344 37 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 37 D C 0.081 176.461 176.300 0.134 0.000 1.134 37 D CA -0.535 53.544 54.000 0.131 0.000 0.930 37 D CB 0.731 41.584 40.800 0.089 0.000 1.175 37 D HN 0.464 nan 8.370 nan 0.000 0.437 38 R N 0.011 120.569 120.500 0.097 0.000 2.538 38 R HA 0.215 4.555 4.340 -0.000 0.000 0.282 38 R C 1.031 177.365 176.300 0.057 0.000 1.009 38 R CA 1.118 57.261 56.100 0.073 0.000 1.063 38 R CB -0.179 30.150 30.300 0.049 0.000 0.945 38 R HN 0.644 nan 8.270 nan 0.000 0.414 39 G N 2.542 111.369 108.800 0.045 0.000 2.217 39 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 39 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 39 G C -0.173 174.755 174.900 0.046 0.000 0.990 39 G CA 0.221 45.340 45.100 0.031 0.000 0.627 39 G HN 0.645 nan 8.290 nan 0.000 0.522 40 E N 1.284 121.529 120.200 0.076 0.000 2.354 40 E HA 0.426 4.776 4.350 -0.000 0.000 0.269 40 E C 0.018 176.638 176.600 0.033 0.000 1.036 40 E CA 0.069 56.530 56.400 0.101 0.000 0.876 40 E CB 0.629 30.457 29.700 0.212 0.000 1.009 40 E HN 0.183 nan 8.360 nan 0.000 0.416 41 T N 3.370 117.937 114.554 0.021 0.000 2.851 41 T HA 0.066 4.416 4.350 -0.000 0.000 0.298 41 T C 1.053 175.658 174.700 -0.158 0.000 0.977 41 T CA -0.447 61.601 62.100 -0.086 0.000 1.126 41 T CB 0.547 69.396 68.868 -0.032 0.000 0.916 41 T HN 0.241 nan 8.240 nan 0.000 0.529 42 L N 2.469 123.440 121.223 -0.420 0.000 2.127 42 L HA 0.323 4.663 4.340 -0.000 0.000 0.203 42 L C 0.304 177.079 176.870 -0.159 0.000 1.080 42 L CA 1.293 55.873 54.840 -0.434 0.000 0.768 42 L CB -0.460 41.223 42.059 -0.626 0.000 0.924 42 L HN 0.809 nan 8.230 nan 0.000 0.444 43 F N -3.516 116.286 119.950 -0.248 0.000 2.773 43 F HA 0.640 5.166 4.527 -0.000 0.000 0.314 43 F C -1.427 174.222 175.800 -0.252 0.000 1.160 43 F CA -1.916 55.944 58.000 -0.233 0.000 0.920 43 F CB 0.651 39.401 39.000 -0.417 0.000 1.323 43 F HN -0.347 nan 8.300 nan 0.000 0.457 44 L N 1.726 123.033 121.223 0.141 0.000 2.342 44 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 44 L C -0.129 176.834 176.870 0.156 0.000 1.008 44 L CA -1.112 53.752 54.840 0.041 0.000 0.818 44 L CB 1.936 44.025 42.059 0.049 0.000 1.296 44 L HN 0.843 nan 8.230 nan 0.000 0.427 45 Q N 1.808 121.637 119.800 0.049 0.000 2.310 45 Q HA -0.086 4.254 4.340 -0.000 0.000 0.315 45 Q C 0.054 176.132 176.000 0.130 0.000 1.081 45 Q CA 1.058 56.919 55.803 0.096 0.000 0.981 45 Q CB 0.316 29.063 28.738 0.016 0.000 1.184 45 Q HN 0.694 nan 8.270 nan 0.000 0.389 46 E N 0.225 120.515 120.200 0.151 0.000 4.071 46 E HA -0.235 4.115 4.350 -0.000 0.000 0.355 46 E C -0.738 175.919 176.600 0.095 0.000 0.653 46 E CA 1.091 57.550 56.400 0.099 0.000 1.298 46 E CB -0.762 28.976 29.700 0.065 0.000 1.712 46 E HN 0.761 nan 8.360 nan 0.000 0.416 47 E N 1.549 121.854 120.200 0.174 0.000 2.392 47 E HA 0.212 4.562 4.350 -0.000 0.000 0.256 47 E C 0.245 176.830 176.600 -0.025 0.000 1.145 47 E CA -0.284 56.199 56.400 0.139 0.000 0.929 47 E CB 0.627 30.480 29.700 0.255 0.000 0.998 47 E HN 0.034 nan 8.360 nan 0.000 0.442 48 K N 0.586 120.927 120.400 -0.098 0.000 2.401 48 K HA 0.107 4.427 4.320 -0.000 0.000 0.278 48 K C -0.796 175.463 176.600 -0.568 0.000 1.018 48 K CA -0.177 55.959 56.287 -0.253 0.000 0.981 48 K CB 0.513 32.928 32.500 -0.141 0.000 0.933 48 K HN 0.524 nan 8.250 nan 0.000 0.477 49 A N 4.881 127.234 122.820 -0.778 0.000 2.805 49 A HA 0.071 4.390 4.320 -0.000 0.000 0.301 49 A C 0.458 177.764 177.584 -0.464 0.000 1.557 49 A CA -0.135 51.242 52.037 -1.100 0.000 1.254 49 A CB 0.014 18.516 19.000 -0.831 0.000 1.114 49 A HN 0.965 nan 8.150 nan 0.000 0.553 50 Q N 0.673 120.310 119.800 -0.271 0.000 2.408 50 Q HA 0.342 4.682 4.340 -0.000 0.000 0.205 50 Q C 0.497 176.417 176.000 -0.134 0.000 0.919 50 Q CA 0.845 56.566 55.803 -0.137 0.000 0.932 50 Q CB 0.396 29.096 28.738 -0.063 0.000 1.058 50 Q HN 0.877 nan 8.270 nan 0.000 0.517 51 A N 0.087 122.800 122.820 -0.177 0.000 2.609 51 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 51 A C -1.392 175.825 177.584 -0.613 0.000 1.096 51 A CA -0.758 51.078 52.037 -0.336 0.000 0.684 51 A CB 1.069 19.889 19.000 -0.299 0.000 1.282 51 A HN 0.143 nan 8.150 nan 0.000 0.412 52 I N 1.757 121.962 120.570 -0.608 0.000 2.428 52 I HA 0.376 4.546 4.170 -0.000 0.000 0.296 52 I C -0.498 175.109 176.117 -0.849 0.000 0.985 52 I CA -0.578 60.316 61.300 -0.677 0.000 1.260 52 I CB 1.177 38.877 38.000 -0.499 0.000 1.389 52 I HN 0.557 nan 8.210 nan 0.000 0.484 53 H N 4.983 123.720 119.070 -0.556 0.000 2.505 53 H HA 0.457 5.013 4.556 -0.000 0.000 0.338 53 H C -1.021 173.844 175.328 -0.772 0.000 1.057 53 H CA -0.622 54.995 56.048 -0.718 0.000 1.202 53 H CB 2.236 31.332 29.762 -1.109 0.000 1.466 53 H HN 0.192 nan 8.280 nan 0.000 0.499 54 V N 4.149 123.798 119.914 -0.441 0.000 2.376 54 V HA 0.097 4.217 4.120 -0.000 0.000 0.287 54 V C 0.402 176.372 176.094 -0.206 0.000 1.015 54 V CA -0.872 61.237 62.300 -0.319 0.000 0.834 54 V CB 1.624 33.276 31.823 -0.286 0.000 1.001 54 V HN 0.478 nan 8.190 nan 0.000 0.428 55 V N 6.328 126.189 119.914 -0.089 0.000 2.529 55 V HA 0.113 4.233 4.120 -0.000 0.000 0.292 55 V C 1.132 177.210 176.094 -0.027 0.000 1.028 55 V CA 0.297 62.590 62.300 -0.013 0.000 1.074 55 V CB 0.840 32.697 31.823 0.056 0.000 0.958 55 V HN 0.680 nan 8.190 nan 0.000 0.481 56 I N 2.340 122.915 120.570 0.008 0.000 2.927 56 I HA 0.263 4.433 4.170 -0.000 0.000 0.268 56 I C 0.638 176.771 176.117 0.027 0.000 1.153 56 I CA 0.917 62.243 61.300 0.043 0.000 1.459 56 I CB -0.128 37.952 38.000 0.135 0.000 1.149 56 I HN 0.711 nan 8.210 nan 0.000 0.443 57 D N -0.925 119.493 120.400 0.029 0.000 2.736 57 D HA 0.514 5.154 4.640 -0.000 0.000 0.223 57 D C -0.062 176.245 176.300 0.011 0.000 1.231 57 D CA 0.615 54.623 54.000 0.013 0.000 0.818 57 D CB 2.014 42.847 40.800 0.056 0.000 1.587 57 D HN 0.338 nan 8.370 nan 0.000 0.463 58 G N 0.835 109.615 108.800 -0.034 0.000 2.615 58 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.218 58 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.218 58 G C -1.396 173.412 174.900 -0.154 0.000 1.339 58 G CA -0.233 44.890 45.100 0.038 0.000 0.884 58 G HN 0.439 nan 8.290 nan 0.000 0.559 59 W N -1.167 120.177 121.300 0.074 0.000 2.839 59 W HA 0.623 5.283 4.660 -0.001 0.000 0.334 59 W C -0.309 176.237 176.519 0.046 0.000 1.064 59 W CA -0.794 56.592 57.345 0.068 0.000 1.236 59 W CB 2.474 31.960 29.460 0.043 0.000 1.405 59 W HN 0.426 nan 8.180 nan 0.000 0.478 60 V N 3.555 123.621 119.914 0.255 0.000 2.588 60 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 60 V C -0.239 175.891 176.094 0.058 0.000 1.042 60 V CA -1.390 60.978 62.300 0.114 0.000 0.877 60 V CB 1.650 33.522 31.823 0.082 0.000 0.996 60 V HN 0.477 nan 8.190 nan 0.000 0.425 61 K N 5.053 125.456 120.400 0.005 0.000 2.156 61 K HA 0.831 5.150 4.320 -0.000 0.000 0.254 61 K C -1.431 175.125 176.600 -0.074 0.000 0.950 61 K CA -0.768 55.510 56.287 -0.015 0.000 0.849 61 K CB 2.090 34.611 32.500 0.035 0.000 1.100 61 K HN 0.512 nan 8.250 nan 0.000 0.434 62 L N 3.787 124.954 121.223 -0.093 0.000 2.322 62 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 62 L C -0.907 175.973 176.870 0.016 0.000 1.014 62 L CA -1.054 53.695 54.840 -0.152 0.000 0.815 62 L CB 0.812 42.780 42.059 -0.152 0.000 1.247 62 L HN 0.775 nan 8.230 nan 0.000 0.421 63 F N 0.894 120.782 119.950 -0.103 0.000 2.599 63 F HA 0.796 5.322 4.527 -0.000 0.000 0.311 63 F C -0.594 175.188 175.800 -0.031 0.000 1.076 63 F CA -1.017 56.943 58.000 -0.066 0.000 0.937 63 F CB 1.623 40.579 39.000 -0.074 0.000 1.282 63 F HN 0.350 nan 8.300 nan 0.000 0.460 67 P HA -0.043 nan 4.420 nan 0.000 0.216 67 P C 1.537 178.847 177.300 0.016 0.000 1.153 67 P CA 1.997 65.109 63.100 0.020 0.000 0.858 67 P CB -0.230 31.480 31.700 0.016 0.000 0.789 68 T N -5.152 109.409 114.554 0.013 0.000 3.169 68 T HA 0.355 4.705 4.350 -0.000 0.000 0.250 68 T C 1.397 176.102 174.700 0.008 0.000 1.111 68 T CA 0.373 62.478 62.100 0.008 0.000 1.010 68 T CB -0.779 68.091 68.868 0.003 0.000 0.984 68 T HN 0.279 nan 8.240 nan 0.000 0.537 69 G N 0.733 109.542 108.800 0.015 0.000 2.176 69 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.253 69 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.253 69 G C 0.223 175.129 174.900 0.009 0.000 0.979 69 G CA 0.036 45.146 45.100 0.017 0.000 0.641 69 G HN 0.703 nan 8.290 nan 0.000 0.530 70 S N 0.348 116.050 115.700 0.003 0.000 2.593 70 S HA 0.447 4.917 4.470 -0.000 0.000 0.269 70 S C 0.294 174.897 174.600 0.004 0.000 1.334 70 S CA -0.203 57.990 58.200 -0.012 0.000 1.015 70 S CB 1.120 64.310 63.200 -0.017 0.000 0.912 70 S HN 0.446 nan 8.310 nan 0.000 0.541 71 E N 0.952 121.128 120.200 -0.040 0.000 2.146 71 E HA 0.476 4.826 4.350 -0.000 0.000 0.282 71 E C -0.776 175.819 176.600 -0.008 0.000 0.989 71 E CA -0.484 55.904 56.400 -0.021 0.000 0.799 71 E CB 1.216 30.726 29.700 -0.315 0.000 1.088 71 E HN 0.592 nan 8.360 nan 0.000 0.397 72 A N 3.511 126.375 122.820 0.073 0.000 2.249 72 A HA 0.327 4.647 4.320 -0.000 0.000 0.314 72 A C -0.088 177.545 177.584 0.082 0.000 1.290 72 A CA -0.651 51.413 52.037 0.046 0.000 0.893 72 A CB 0.586 19.611 19.000 0.042 0.000 1.165 72 A HN 0.453 nan 8.150 nan 0.000 0.530 73 V N 4.008 123.942 119.914 0.033 0.000 2.521 73 V HA 0.042 4.162 4.120 -0.000 0.000 0.286 73 V C 1.164 177.265 176.094 0.012 0.000 1.034 73 V CA 0.264 62.588 62.300 0.039 0.000 1.045 73 V CB 1.128 32.938 31.823 -0.022 0.000 0.974 73 V HN 0.742 nan 8.190 nan 0.000 0.480 74 V N 3.617 123.540 119.914 0.015 0.000 3.085 74 V HA 0.182 4.301 4.120 -0.000 0.000 0.245 74 V C 0.723 176.777 176.094 -0.068 0.000 1.114 74 V CA 0.964 63.257 62.300 -0.011 0.000 1.108 74 V CB 0.838 32.670 31.823 0.015 0.000 0.798 74 V HN 0.874 nan 8.190 nan 0.000 0.471 75 S N -1.577 114.052 115.700 -0.119 0.000 2.565 75 S HA 0.631 5.101 4.470 -0.000 0.000 0.269 75 S C -1.510 172.890 174.600 -0.334 0.000 1.153 75 S CA -0.335 57.687 58.200 -0.297 0.000 0.835 75 S CB 2.669 65.660 63.200 -0.349 0.000 1.122 75 S HN -0.042 nan 8.310 nan 0.000 0.462 76 V N 2.794 122.422 119.914 -0.476 0.000 2.623 76 V HA 0.749 4.869 4.120 -0.000 0.000 0.304 76 V C -2.092 173.782 176.094 -0.367 0.000 1.054 76 V CA -0.427 61.730 62.300 -0.239 0.000 0.882 76 V CB 1.109 32.928 31.823 -0.006 0.000 1.002 76 V HN 0.774 nan 8.190 nan 0.000 0.424 77 F N 3.714 123.714 119.950 0.083 0.000 2.538 77 F HA 0.845 5.372 4.527 -0.000 0.000 0.325 77 F C 0.555 176.309 175.800 -0.076 0.000 1.066 77 F CA -0.277 57.747 58.000 0.040 0.000 0.946 77 F CB 2.488 41.511 39.000 0.038 0.000 1.199 77 F HN 0.522 nan 8.300 nan 0.000 0.473 78 T N 0.099 114.614 114.554 -0.066 0.000 2.669 78 T HA 0.351 4.701 4.350 -0.000 0.000 0.283 78 T C -0.773 173.775 174.700 -0.253 0.000 1.019 78 T CA -0.909 60.882 62.100 -0.515 0.000 1.039 78 T CB 1.210 69.157 68.868 -1.535 0.000 1.374 78 T HN 0.676 nan 8.240 nan 0.000 0.523 79 R N 0.254 120.558 120.500 -0.327 0.000 2.474 79 R HA 0.188 4.528 4.340 -0.000 0.000 0.290 79 R C 1.016 177.257 176.300 -0.099 0.000 0.918 79 R CA 1.745 57.745 56.100 -0.167 0.000 1.130 79 R CB -0.823 29.374 30.300 -0.172 0.000 0.881 79 R HN 1.084 nan 8.270 nan 0.000 0.416 80 G N 2.977 111.744 108.800 -0.055 0.000 2.136 80 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 80 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 80 G C -0.435 174.449 174.900 -0.027 0.000 0.989 80 G CA 0.444 45.522 45.100 -0.037 0.000 0.682 80 G HN 0.672 nan 8.290 nan 0.000 0.522 81 E N 0.346 120.537 120.200 -0.014 0.000 2.222 81 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 81 E C 0.032 176.582 176.600 -0.083 0.000 0.884 81 E CA -0.221 56.187 56.400 0.013 0.000 0.764 81 E CB 1.786 31.598 29.700 0.186 0.000 1.169 81 E HN 0.407 nan 8.360 nan 0.000 0.413 82 S N 1.877 117.479 115.700 -0.164 0.000 2.651 82 S HA 0.816 5.286 4.470 -0.000 0.000 0.291 82 S C -0.481 173.912 174.600 -0.344 0.000 1.141 82 S CA -0.748 57.279 58.200 -0.288 0.000 1.027 82 S CB 0.624 63.663 63.200 -0.267 0.000 1.043 82 S HN 0.494 nan 8.310 nan 0.000 0.530 83 F N -3.026 116.682 119.950 -0.403 0.000 2.713 83 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 83 F C 0.590 176.326 175.800 -0.107 0.000 1.141 83 F CA -0.494 57.280 58.000 -0.376 0.000 0.939 83 F CB 0.847 39.439 39.000 -0.680 0.000 1.325 83 F HN 1.095 nan 8.300 nan 0.000 0.453 84 G N 0.638 109.547 108.800 0.182 0.000 2.141 84 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 84 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 84 G C 0.398 175.285 174.900 -0.022 0.000 0.982 84 G CA 0.515 45.702 45.100 0.145 0.000 0.662 84 G HN 0.832 nan 8.290 nan 0.000 0.527 85 E N 0.708 120.862 120.200 -0.077 0.000 2.038 85 E HA 0.136 4.485 4.350 -0.000 0.000 0.195 85 E C 2.913 179.490 176.600 -0.039 0.000 1.000 85 E CA 2.087 58.419 56.400 -0.114 0.000 0.803 85 E CB -0.446 29.178 29.700 -0.127 0.000 0.750 85 E HN 0.878 nan 8.360 nan 0.000 0.448 86 A N 0.636 123.453 122.820 -0.005 0.000 1.877 86 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 86 A C 2.536 180.120 177.584 -0.000 0.000 1.186 86 A CA 1.580 53.621 52.037 0.007 0.000 0.620 86 A CB -0.874 18.139 19.000 0.021 0.000 0.822 86 A HN 0.151 nan 8.150 nan 0.000 0.443 87 V N -0.169 119.750 119.914 0.008 0.000 2.343 87 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 87 V C 3.049 179.098 176.094 -0.076 0.000 1.051 87 V CA 1.967 64.256 62.300 -0.018 0.000 1.036 87 V CB -1.184 30.656 31.823 0.028 0.000 0.654 87 V HN 0.628 nan 8.190 nan 0.000 0.451 88 A N -0.439 122.334 122.820 -0.079 0.000 1.902 88 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 88 A C 2.189 179.743 177.584 -0.050 0.000 1.181 88 A CA 1.666 53.642 52.037 -0.102 0.000 0.623 88 A CB -0.487 18.442 19.000 -0.119 0.000 0.818 88 A HN 0.507 nan 8.150 nan 0.000 0.443 89 L N -1.437 119.781 121.223 -0.009 0.000 2.156 89 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 89 L C 2.619 179.477 176.870 -0.020 0.000 1.095 89 L CA 1.045 55.892 54.840 0.012 0.000 0.770 89 L CB -0.253 41.831 42.059 0.041 0.000 0.914 89 L HN 0.306 nan 8.230 nan 0.000 0.439 90 R N -0.439 120.043 120.500 -0.030 0.000 2.276 90 R HA 0.001 4.340 4.340 -0.000 0.000 0.196 90 R C 0.484 176.752 176.300 -0.053 0.000 0.961 90 R CA 0.087 56.166 56.100 -0.035 0.000 1.024 90 R CB -0.136 30.148 30.300 -0.027 0.000 0.940 90 R HN 0.199 nan 8.270 nan 0.000 0.480 91 N N 1.494 120.148 118.700 -0.076 0.000 2.714 91 N HA -0.157 4.583 4.740 -0.000 0.000 0.252 91 N C -1.185 174.263 175.510 -0.104 0.000 1.014 91 N CA 1.130 54.117 53.050 -0.105 0.000 0.735 91 N CB -0.761 37.674 38.487 -0.087 0.000 0.924 91 N HN 0.336 nan 8.380 nan 0.000 0.540 92 T N -2.116 112.376 114.554 -0.103 0.000 2.934 92 T HA 0.687 5.037 4.350 -0.000 0.000 0.283 92 T C -2.420 172.203 174.700 -0.128 0.000 1.005 92 T CA -1.800 60.249 62.100 -0.084 0.000 1.041 92 T CB 1.748 70.589 68.868 -0.045 0.000 1.042 92 T HN -0.026 nan 8.240 nan 0.000 0.505 93 P HA 0.107 nan 4.420 nan 0.000 0.267 93 P C -0.622 176.651 177.300 -0.045 0.000 1.200 93 P CA -0.352 62.689 63.100 -0.098 0.000 0.772 93 P CB 0.003 31.686 31.700 -0.027 0.000 0.855 94 Y N 3.444 123.716 120.300 -0.047 0.000 2.717 94 Y HA 0.001 4.551 4.550 -0.000 0.000 0.330 94 Y C -0.837 175.071 175.900 0.014 0.000 1.217 94 Y CA -0.933 57.140 58.100 -0.045 0.000 1.506 94 Y CB -0.383 38.041 38.460 -0.060 0.000 1.268 94 Y HN 0.432 nan 8.280 nan 0.000 0.561 95 P HA 0.020 nan 4.420 nan 0.000 0.251 95 P C -0.495 176.861 177.300 0.094 0.000 1.223 95 P CA 0.728 63.899 63.100 0.119 0.000 0.796 95 P CB 0.374 32.133 31.700 0.098 0.000 1.068 96 V N -4.941 115.041 119.914 0.114 0.000 3.159 96 V HA 0.691 4.811 4.120 -0.000 0.000 0.308 96 V C -0.482 175.554 176.094 -0.097 0.000 1.190 96 V CA -1.034 61.253 62.300 -0.022 0.000 1.037 96 V CB 1.625 33.430 31.823 -0.030 0.000 1.060 96 V HN -0.221 nan 8.190 nan 0.000 0.437 97 S N 0.722 116.107 115.700 -0.524 0.000 2.654 97 S HA 0.918 5.388 4.470 -0.000 0.000 0.283 97 S C -0.041 173.942 174.600 -1.028 0.000 1.180 97 S CA -0.016 57.706 58.200 -0.797 0.000 1.021 97 S CB 1.523 64.052 63.200 -1.119 0.000 1.018 97 S HN 1.647 nan 8.310 nan 0.000 0.532 98 A N 1.593 123.708 122.820 -1.176 0.000 2.356 98 A HA 0.734 5.054 4.320 -0.000 0.000 0.310 98 A C -0.726 176.503 177.584 -0.591 0.000 1.075 98 A CA -0.603 50.844 52.037 -0.983 0.000 0.746 98 A CB 1.112 19.202 19.000 -1.516 0.000 1.221 98 A HN 0.778 nan 8.150 nan 0.000 0.443 99 E N 1.900 121.944 120.200 -0.260 0.000 2.275 99 E HA 0.607 4.956 4.350 -0.000 0.000 0.270 99 E C -0.447 176.111 176.600 -0.069 0.000 0.882 99 E CA -0.815 55.526 56.400 -0.098 0.000 0.758 99 E CB 1.877 31.655 29.700 0.130 0.000 1.195 99 E HN 0.981 nan 8.360 nan 0.000 0.419 100 A N 3.134 125.913 122.820 -0.068 0.000 2.491 100 A HA 0.217 4.537 4.320 -0.000 0.000 0.261 100 A C 0.928 178.543 177.584 0.051 0.000 1.101 100 A CA 0.073 52.118 52.037 0.014 0.000 0.772 100 A CB 0.142 19.181 19.000 0.065 0.000 1.043 100 A HN 0.639 nan 8.150 nan 0.000 0.501 101 V N 0.854 120.820 119.914 0.086 0.000 3.644 101 V HA 0.217 4.337 4.120 -0.000 0.000 0.267 101 V C 0.765 176.900 176.094 0.068 0.000 1.277 101 V CA 1.197 63.531 62.300 0.057 0.000 1.096 101 V CB -1.197 30.646 31.823 0.033 0.000 0.828 101 V HN 1.015 nan 8.190 nan 0.000 0.446 102 T N -3.098 111.540 114.554 0.139 0.000 2.831 102 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 102 T C -3.322 171.462 174.700 0.140 0.000 1.070 102 T CA -2.311 59.868 62.100 0.131 0.000 1.010 102 T CB 1.651 70.641 68.868 0.203 0.000 1.264 102 T HN 0.045 nan 8.240 nan 0.000 0.532 103 P HA 0.348 nan 4.420 nan 0.000 0.265 103 P C -0.290 177.106 177.300 0.159 0.000 1.193 103 P CA -0.394 62.787 63.100 0.136 0.000 0.765 103 P CB -0.082 31.683 31.700 0.109 0.000 0.823 104 C N 0.874 120.287 119.300 0.189 0.000 3.171 104 C HA 0.670 5.129 4.460 -0.000 0.000 0.308 104 C C -0.955 174.168 174.990 0.221 0.000 1.334 104 C CA -0.831 58.301 59.018 0.190 0.000 1.473 104 C CB 1.624 29.475 27.740 0.184 0.000 1.866 104 C HN 0.514 nan 8.230 nan 0.000 0.465 105 E N 0.956 121.265 120.200 0.181 0.000 2.210 105 E HA 0.727 5.076 4.350 -0.000 0.000 0.266 105 E C -0.829 175.868 176.600 0.161 0.000 0.883 105 E CA -0.497 56.015 56.400 0.187 0.000 0.761 105 E CB 2.351 32.149 29.700 0.163 0.000 1.156 105 E HN 0.603 nan 8.360 nan 0.000 0.412 109 I N 4.516 124.927 120.570 -0.264 0.000 2.297 109 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 109 I C -2.172 173.834 176.117 -0.184 0.000 1.033 109 I CA -2.523 58.636 61.300 -0.235 0.000 1.253 109 I CB 0.672 38.510 38.000 -0.270 0.000 1.396 109 I HN 0.161 nan 8.210 nan 0.000 0.476 110 P HA 0.134 nan 4.420 nan 0.000 0.268 110 P C 0.821 178.077 177.300 -0.073 0.000 1.204 110 P CA 0.204 63.246 63.100 -0.096 0.000 0.768 110 P CB 0.712 32.375 31.700 -0.062 0.000 0.842 111 S N 4.755 120.402 115.700 -0.089 0.000 2.370 111 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 111 S C -0.748 173.843 174.600 -0.015 0.000 1.033 111 S CA 1.844 60.010 58.200 -0.056 0.000 1.011 111 S CB -1.775 61.368 63.200 -0.096 0.000 0.852 111 S HN 0.573 nan 8.310 nan 0.000 0.457 112 P HA 0.006 nan 4.420 nan 0.000 0.218 112 P C 1.449 178.736 177.300 -0.022 0.000 1.149 112 P CA 0.598 63.678 63.100 -0.033 0.000 0.817 112 P CB -0.097 31.581 31.700 -0.038 0.000 0.785 113 V N -1.073 118.837 119.914 -0.006 0.000 2.307 113 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 113 V C 2.138 178.248 176.094 0.027 0.000 1.045 113 V CA 1.728 64.030 62.300 0.004 0.000 1.024 113 V CB -1.166 30.662 31.823 0.008 0.000 0.651 113 V HN 0.024 nan 8.190 nan 0.000 0.449 114 F N 0.491 120.385 119.950 -0.094 0.000 2.098 114 F HA -0.098 4.429 4.527 -0.000 0.000 0.294 114 F C 2.244 177.988 175.800 -0.092 0.000 1.107 114 F CA 1.596 59.537 58.000 -0.098 0.000 1.234 114 F CB -0.346 38.586 39.000 -0.112 0.000 1.002 114 F HN -0.075 nan 8.300 nan 0.000 0.472 115 V N 0.263 120.142 119.914 -0.058 0.000 2.343 115 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 115 V C 2.673 178.663 176.094 -0.174 0.000 1.051 115 V CA 2.056 64.270 62.300 -0.143 0.000 1.036 115 V CB -1.252 30.537 31.823 -0.057 0.000 0.654 115 V HN 0.579 nan 8.190 nan 0.000 0.451 116 S N -0.356 115.270 115.700 -0.124 0.000 2.402 116 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 116 S C 1.079 175.592 174.600 -0.144 0.000 1.021 116 S CA 0.474 58.608 58.200 -0.110 0.000 0.974 116 S CB -0.475 62.682 63.200 -0.072 0.000 0.800 116 S HN 0.347 nan 8.310 nan 0.000 0.484 120 R N 0.733 121.176 120.500 -0.095 0.000 2.115 120 R HA 0.064 4.404 4.340 -0.000 0.000 0.226 120 R C 0.051 176.309 176.300 -0.070 0.000 1.100 120 R CA 1.599 57.655 56.100 -0.073 0.000 0.980 120 R CB 0.046 30.306 30.300 -0.066 0.000 0.875 120 R HN -0.098 nan 8.270 nan 0.000 0.445 121 D N 0.223 120.567 120.400 -0.093 0.000 2.363 121 D HA 0.258 4.897 4.640 -0.000 0.000 0.258 121 D C -2.140 174.104 176.300 -0.093 0.000 1.259 121 D CA -2.688 51.263 54.000 -0.081 0.000 0.921 121 D CB 1.818 42.569 40.800 -0.082 0.000 1.201 121 D HN -0.165 nan 8.370 nan 0.000 0.524 122 P HA -0.097 nan 4.420 nan 0.000 0.219 122 P C 1.161 178.430 177.300 -0.052 0.000 1.146 122 P CA 0.707 63.769 63.100 -0.063 0.000 0.808 122 P CB 0.512 32.187 31.700 -0.042 0.000 0.779 123 E N -0.423 119.754 120.200 -0.038 0.000 2.160 123 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 123 E C 2.040 178.623 176.600 -0.028 0.000 0.991 123 E CA 1.004 57.392 56.400 -0.019 0.000 0.810 123 E CB -0.718 28.981 29.700 -0.001 0.000 0.742 123 E HN 0.378 nan 8.360 nan 0.000 0.466 124 I N 0.315 120.838 120.570 -0.079 0.000 2.202 124 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 124 I C 2.816 178.860 176.117 -0.121 0.000 1.091 124 I CA 0.729 61.946 61.300 -0.139 0.000 1.368 124 I CB -0.386 37.416 38.000 -0.330 0.000 1.058 124 I HN 0.175 nan 8.210 nan 0.000 0.410 125 C N 1.478 120.697 119.300 -0.134 0.000 2.413 125 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 125 C C 2.775 177.738 174.990 -0.046 0.000 1.248 125 C CA 0.858 59.810 59.018 -0.110 0.000 1.742 125 C CB -0.901 26.768 27.740 -0.118 0.000 2.017 125 C HN 0.399 nan 8.230 nan 0.000 0.481 126 I N 1.675 122.231 120.570 -0.024 0.000 2.208 126 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 126 I C 2.735 178.870 176.117 0.029 0.000 1.097 126 I CA 2.091 63.400 61.300 0.015 0.000 1.363 126 I CB -0.357 37.654 38.000 0.018 0.000 1.051 126 I HN 0.560 nan 8.210 nan 0.000 0.413 127 S N 0.887 116.598 115.700 0.019 0.000 2.406 127 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 127 S C 1.970 176.591 174.600 0.035 0.000 1.020 127 S CA 0.734 58.956 58.200 0.036 0.000 0.965 127 S CB -0.668 62.562 63.200 0.050 0.000 0.798 127 S HN 0.423 nan 8.310 nan 0.000 0.488 128 I N 0.853 121.437 120.570 0.022 0.000 2.286 128 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 128 I C 2.484 178.605 176.117 0.007 0.000 1.104 128 I CA 0.782 62.100 61.300 0.031 0.000 1.397 128 I CB -0.422 37.604 38.000 0.042 0.000 1.072 128 I HN 0.285 nan 8.210 nan 0.000 0.417 129 L N 1.460 122.677 121.223 -0.010 0.000 2.042 129 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 129 L C 2.597 179.487 176.870 0.033 0.000 1.076 129 L CA 2.158 56.965 54.840 -0.055 0.000 0.749 129 L CB -0.846 41.203 42.059 -0.015 0.000 0.893 129 L HN 0.211 nan 8.230 nan 0.000 0.432 130 A N -1.675 121.213 122.820 0.114 0.000 1.883 130 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 130 A C 2.282 179.920 177.584 0.090 0.000 1.186 130 A CA 2.503 54.636 52.037 0.161 0.000 0.624 130 A CB -1.272 17.784 19.000 0.093 0.000 0.822 130 A HN 0.522 nan 8.150 nan 0.000 0.444 131 T N 0.005 114.559 114.554 -0.000 0.000 2.777 131 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 131 T C 2.188 176.783 174.700 -0.176 0.000 1.040 131 T CA 2.181 64.203 62.100 -0.131 0.000 1.141 131 T CB -0.676 68.131 68.868 -0.102 0.000 0.868 131 T HN 0.848 nan 8.240 nan 0.000 0.444 132 T N 0.328 114.850 114.554 -0.053 0.000 2.821 132 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 132 T C 1.701 176.396 174.700 -0.008 0.000 1.046 132 T CA 0.725 62.814 62.100 -0.019 0.000 1.139 132 T CB -0.737 68.077 68.868 -0.090 0.000 0.871 132 T HN 0.215 nan 8.240 nan 0.000 0.454 133 F N 2.451 122.426 119.950 0.042 0.000 2.134 133 F HA 0.186 4.712 4.527 -0.000 0.000 0.299 133 F C 2.814 178.698 175.800 0.139 0.000 1.097 133 F CA 0.820 58.865 58.000 0.075 0.000 1.264 133 F CB -1.130 37.926 39.000 0.093 0.000 1.001 133 F HN 0.344 nan 8.300 nan 0.000 0.479 134 G N -1.214 107.735 108.800 0.247 0.000 2.421 134 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 134 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 134 G C 1.588 176.589 174.900 0.168 0.000 1.171 134 G CA 0.877 46.072 45.100 0.159 0.000 0.775 134 G HN 0.320 nan 8.290 nan 0.000 0.543 135 H N 0.447 119.594 119.070 0.128 0.000 2.353 135 H HA 0.044 4.600 4.556 -0.000 0.000 0.300 135 H C 2.772 178.151 175.328 0.084 0.000 1.090 135 H CA 0.959 57.060 56.048 0.087 0.000 1.327 135 H CB -0.532 29.261 29.762 0.052 0.000 1.383 135 H HN 0.249 nan 8.280 nan 0.000 0.508 136 L N -0.067 121.273 121.223 0.195 0.000 2.012 136 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 136 L C 2.707 179.612 176.870 0.058 0.000 1.073 136 L CA 1.323 56.216 54.840 0.088 0.000 0.748 136 L CB -0.510 41.568 42.059 0.030 0.000 0.891 136 L HN 0.388 nan 8.230 nan 0.000 0.431 137 H N -1.384 117.766 119.070 0.133 0.000 2.387 137 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 137 H C 2.600 177.979 175.328 0.085 0.000 1.090 137 H CA 1.809 57.915 56.048 0.097 0.000 1.332 137 H CB -0.035 29.775 29.762 0.081 0.000 1.386 137 H HN 0.317 nan 8.280 nan 0.000 0.516 138 S N 0.397 116.228 115.700 0.220 0.000 2.383 138 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 138 S C 2.315 176.985 174.600 0.116 0.000 1.026 138 S CA 0.561 58.855 58.200 0.158 0.000 0.981 138 S CB -0.257 63.044 63.200 0.168 0.000 0.818 138 S HN 0.273 nan 8.310 nan 0.000 0.472 139 L N 0.934 122.221 121.223 0.107 0.000 2.093 139 L HA -0.021 4.318 4.340 -0.000 0.000 0.208 139 L C 2.585 179.491 176.870 0.061 0.000 1.085 139 L CA 0.870 55.754 54.840 0.073 0.000 0.755 139 L CB -0.661 41.435 42.059 0.061 0.000 0.904 139 L HN 0.229 nan 8.230 nan 0.000 0.435 140 V N 0.391 120.341 119.914 0.060 0.000 2.287 140 V HA -0.332 3.787 4.120 -0.000 0.000 0.248 140 V C 2.789 178.918 176.094 0.060 0.000 1.053 140 V CA 1.980 64.310 62.300 0.050 0.000 1.027 140 V CB -0.869 30.975 31.823 0.035 0.000 0.646 140 V HN 0.497 nan 8.190 nan 0.000 0.447 141 A N -1.090 121.777 122.820 0.079 0.000 1.933 141 A HA -0.286 4.033 4.320 -0.000 0.000 0.218 141 A C 2.164 179.781 177.584 0.054 0.000 1.175 141 A CA 1.936 54.015 52.037 0.069 0.000 0.628 141 A CB -0.475 18.573 19.000 0.079 0.000 0.814 141 A HN 0.629 nan 8.150 nan 0.000 0.444 142 Q N -0.559 119.274 119.800 0.055 0.000 2.084 142 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 142 Q C 2.050 178.073 176.000 0.038 0.000 0.978 142 Q CA 1.423 57.253 55.803 0.046 0.000 0.844 142 Q CB -0.297 28.469 28.738 0.047 0.000 0.898 142 Q HN 0.678 nan 8.270 nan 0.000 0.426 143 L N 0.489 121.735 121.223 0.038 0.000 2.093 143 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 143 L C 2.078 178.964 176.870 0.028 0.000 1.085 143 L CA 1.142 56.001 54.840 0.030 0.000 0.755 143 L CB -0.259 41.817 42.059 0.029 0.000 0.904 143 L HN 0.240 nan 8.230 nan 0.000 0.435 144 E N -0.321 119.897 120.200 0.031 0.000 2.204 144 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 144 E C 1.734 178.349 176.600 0.025 0.000 0.990 144 E CA 0.933 57.350 56.400 0.028 0.000 0.821 144 E CB 0.037 29.757 29.700 0.033 0.000 0.750 144 E HN 0.599 nan 8.360 nan 0.000 0.477 145 Q N -0.008 119.808 119.800 0.026 0.000 2.247 145 Q HA 0.111 4.451 4.340 -0.000 0.000 0.211 145 Q C -0.154 175.858 176.000 0.020 0.000 0.861 145 Q CA -0.359 55.458 55.803 0.023 0.000 0.949 145 Q CB 0.553 29.306 28.738 0.025 0.000 1.115 145 Q HN 0.097 nan 8.270 nan 0.000 0.507 146 L N 2.337 123.572 121.223 0.020 0.000 2.477 146 L HA 0.072 4.411 4.340 -0.000 0.000 0.272 146 L C -0.268 176.609 176.870 0.013 0.000 1.157 146 L CA 0.695 55.546 54.840 0.018 0.000 0.889 146 L CB 0.281 42.352 42.059 0.019 0.000 1.158 146 L HN -0.123 nan 8.230 nan 0.000 0.473 147 K N 3.762 124.168 120.400 0.010 0.000 2.177 147 K HA 0.714 5.034 4.320 -0.000 0.000 0.238 147 K C -0.208 176.394 176.600 0.003 0.000 1.015 147 K CA -0.709 55.581 56.287 0.006 0.000 0.922 147 K CB 0.795 33.297 32.500 0.003 0.000 1.127 147 K HN 0.748 nan 8.250 nan 0.000 0.469 148 A N 1.397 124.217 122.820 -0.000 0.000 2.445 148 A HA 0.088 4.408 4.320 -0.000 0.000 0.242 148 A C -0.215 177.366 177.584 -0.005 0.000 1.075 148 A CA 0.201 52.236 52.037 -0.003 0.000 0.777 148 A CB 0.070 19.066 19.000 -0.005 0.000 1.013 148 A HN 0.725 nan 8.150 nan 0.000 0.493 149 Q N 0.051 119.848 119.800 -0.005 0.000 2.565 149 Q HA 0.634 4.973 4.340 -0.000 0.000 0.294 149 Q C -0.483 175.514 176.000 -0.004 0.000 1.005 149 Q CA -0.481 55.319 55.803 -0.006 0.000 0.771 149 Q CB 0.956 29.695 28.738 0.002 0.000 1.486 149 Q HN 0.763 nan 8.270 nan 0.000 0.422 150 T N -2.198 112.355 114.554 -0.002 0.000 2.828 150 T HA 0.359 4.709 4.350 -0.000 0.000 0.290 150 T C 1.229 175.937 174.700 0.014 0.000 1.019 150 T CA 0.049 62.154 62.100 0.009 0.000 1.031 150 T CB 0.820 69.703 68.868 0.023 0.000 1.001 150 T HN 0.796 nan 8.240 nan 0.000 0.531 151 G N 0.197 108.999 108.800 0.002 0.000 2.422 151 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.218 151 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.218 151 G C 1.761 176.642 174.900 -0.032 0.000 1.146 151 G CA 0.714 45.799 45.100 -0.024 0.000 0.769 151 G HN 1.085 nan 8.290 nan 0.000 0.547 152 A N 0.361 123.190 122.820 0.016 0.000 1.902 152 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 152 A C 2.327 179.977 177.584 0.110 0.000 1.181 152 A CA 1.920 53.973 52.037 0.027 0.000 0.623 152 A CB -0.433 18.655 19.000 0.147 0.000 0.818 152 A HN 0.451 nan 8.150 nan 0.000 0.443 153 Q N -1.213 118.702 119.800 0.192 0.000 2.084 153 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 153 Q C 2.354 178.406 176.000 0.086 0.000 0.978 153 Q CA 1.701 57.607 55.803 0.171 0.000 0.844 153 Q CB -0.169 28.618 28.738 0.083 0.000 0.898 153 Q HN 0.612 nan 8.270 nan 0.000 0.426 154 R N 0.411 120.933 120.500 0.037 0.000 2.073 154 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 154 R C 1.997 178.315 176.300 0.030 0.000 1.134 154 R CA 1.431 57.544 56.100 0.021 0.000 0.952 154 R CB -0.594 29.694 30.300 -0.020 0.000 0.850 154 R HN 0.077 nan 8.270 nan 0.000 0.433 155 V N 0.945 120.832 119.914 -0.045 0.000 2.343 155 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 155 V C 2.395 178.502 176.094 0.023 0.000 1.051 155 V CA 1.883 64.135 62.300 -0.082 0.000 1.036 155 V CB -1.002 30.575 31.823 -0.410 0.000 0.654 155 V HN 0.570 nan 8.190 nan 0.000 0.451 156 A N -0.184 122.637 122.820 0.003 0.000 1.865 156 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 156 A C 2.190 179.824 177.584 0.083 0.000 1.191 156 A CA 2.120 54.180 52.037 0.039 0.000 0.623 156 A CB -0.540 18.515 19.000 0.092 0.000 0.826 156 A HN 0.624 nan 8.150 nan 0.000 0.444 157 E N -1.548 118.716 120.200 0.105 0.000 2.077 157 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 157 E C 1.783 178.468 176.600 0.142 0.000 0.989 157 E CA 1.216 57.681 56.400 0.107 0.000 0.800 157 E CB -0.286 29.475 29.700 0.101 0.000 0.746 157 E HN 0.675 nan 8.360 nan 0.000 0.452 158 F N 1.690 121.656 119.950 0.026 0.000 2.095 158 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 158 F C 1.902 177.749 175.800 0.079 0.000 1.104 158 F CA 1.392 59.422 58.000 0.051 0.000 1.232 158 F CB -0.292 38.733 39.000 0.041 0.000 0.987 158 F HN -0.085 nan 8.300 nan 0.000 0.475 159 L N -0.330 120.891 121.223 -0.003 0.000 2.017 159 L HA -0.259 4.080 4.340 -0.000 0.000 0.208 159 L C 2.578 179.406 176.870 -0.069 0.000 1.073 159 L CA 1.401 56.200 54.840 -0.069 0.000 0.745 159 L CB -0.918 41.176 42.059 0.059 0.000 0.894 159 L HN 0.220 nan 8.230 nan 0.000 0.432 160 L N -0.675 120.540 121.223 -0.014 0.000 2.042 160 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 160 L C 2.776 179.629 176.870 -0.028 0.000 1.076 160 L CA 1.099 55.936 54.840 -0.005 0.000 0.749 160 L CB -0.539 41.534 42.059 0.024 0.000 0.893 160 L HN 0.270 nan 8.230 nan 0.000 0.432 161 E N 0.204 120.378 120.200 -0.044 0.000 2.110 161 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 161 E C 2.315 178.858 176.600 -0.094 0.000 0.988 161 E CA 1.149 57.519 56.400 -0.049 0.000 0.804 161 E CB -0.215 29.474 29.700 -0.017 0.000 0.745 161 E HN 0.497 nan 8.360 nan 0.000 0.458 162 L N 0.184 121.301 121.223 -0.177 0.000 2.265 162 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 162 L C 1.220 178.047 176.870 -0.072 0.000 1.117 162 L CA 0.163 54.908 54.840 -0.159 0.000 0.782 162 L CB -0.119 41.812 42.059 -0.213 0.000 0.914 162 L HN 0.037 nan 8.230 nan 0.000 0.441 163 C N 0.089 119.360 119.300 -0.048 0.000 2.459 163 C HA 0.212 4.671 4.460 -0.000 0.000 0.374 163 C C 0.619 175.602 174.990 -0.013 0.000 1.241 163 C CA -1.318 57.689 59.018 -0.018 0.000 2.352 163 C CB 0.683 28.420 27.740 -0.005 0.000 2.490 163 C HN 0.316 nan 8.230 nan 0.000 0.583 171 E N 1.736 121.953 120.200 0.028 0.000 2.266 171 E HA 0.770 5.120 4.350 -0.000 0.000 0.268 171 E C -1.171 175.477 176.600 0.080 0.000 0.879 171 E CA -0.595 55.835 56.400 0.049 0.000 0.762 171 E CB 2.207 31.918 29.700 0.019 0.000 1.199 171 E HN 1.299 nan 8.360 nan 0.000 0.422 172 V N 0.366 120.353 119.914 0.123 0.000 2.686 172 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 172 V C -0.388 175.839 176.094 0.222 0.000 1.065 172 V CA -0.769 61.623 62.300 0.153 0.000 0.894 172 V CB 1.466 33.360 31.823 0.117 0.000 1.004 172 V HN 0.599 nan 8.190 nan 0.000 0.424 173 T N 6.596 121.312 114.554 0.269 0.000 2.817 173 T HA 0.697 5.047 4.350 -0.000 0.000 0.293 173 T C -0.146 174.723 174.700 0.282 0.000 0.964 173 T CA -0.020 62.211 62.100 0.218 0.000 1.085 173 T CB 0.710 69.707 68.868 0.216 0.000 0.921 173 T HN 0.618 nan 8.240 nan 0.000 0.502 174 L N 4.290 125.499 121.223 -0.024 0.000 2.303 174 L HA 0.532 4.871 4.340 -0.000 0.000 0.266 174 L C -2.273 174.295 176.870 -0.504 0.000 1.011 174 L CA -2.937 51.702 54.840 -0.336 0.000 0.818 174 L CB 1.553 43.462 42.059 -0.249 0.000 1.326 174 L HN 0.339 nan 8.230 nan 0.000 0.435 175 P HA -0.019 nan 4.420 nan 0.000 0.269 175 P C 0.486 177.602 177.300 -0.307 0.000 1.209 175 P CA 0.302 63.118 63.100 -0.473 0.000 0.776 175 P CB 0.162 31.564 31.700 -0.497 0.000 0.876 176 Y N 0.481 120.654 120.300 -0.212 0.000 2.274 176 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 176 Y C 1.113 176.914 175.900 -0.164 0.000 1.145 176 Y CA 1.373 59.370 58.100 -0.172 0.000 1.203 176 Y CB -1.096 37.289 38.460 -0.125 0.000 0.984 176 Y HN 0.341 nan 8.280 nan 0.000 0.533 177 D N 1.696 121.997 120.400 -0.164 0.000 2.411 177 D HA 0.220 4.860 4.640 -0.000 0.000 0.225 177 D C -0.069 176.133 176.300 -0.164 0.000 1.156 177 D CA -0.383 53.529 54.000 -0.145 0.000 0.874 177 D CB 0.277 41.000 40.800 -0.129 0.000 1.034 177 D HN 0.262 nan 8.370 nan 0.000 0.502 181 I N 1.605 122.059 120.570 -0.193 0.000 2.252 181 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 181 I C 2.861 178.847 176.117 -0.219 0.000 1.102 181 I CA 1.930 63.091 61.300 -0.231 0.000 1.385 181 I CB -1.212 36.683 38.000 -0.175 0.000 1.064 181 I HN 0.306 nan 8.210 nan 0.000 0.414 182 A N 1.384 124.120 122.820 -0.141 0.000 1.892 182 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 182 A C 2.530 180.039 177.584 -0.125 0.000 1.188 182 A CA 2.293 54.260 52.037 -0.116 0.000 0.631 182 A CB -1.457 17.498 19.000 -0.076 0.000 0.822 182 A HN 0.431 nan 8.150 nan 0.000 0.447 183 G N -0.812 107.917 108.800 -0.119 0.000 2.459 183 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 183 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 183 G C 1.734 176.558 174.900 -0.127 0.000 1.183 183 G CA 1.210 46.245 45.100 -0.108 0.000 0.776 183 G HN 0.604 nan 8.290 nan 0.000 0.552 184 R N -0.004 120.399 120.500 -0.161 0.000 2.105 184 R HA 0.058 4.397 4.340 -0.000 0.000 0.239 184 R C 2.187 178.376 176.300 -0.185 0.000 1.135 184 R CA 1.073 57.068 56.100 -0.175 0.000 0.967 184 R CB -0.326 29.858 30.300 -0.193 0.000 0.861 184 R HN 0.396 nan 8.270 nan 0.000 0.442 185 L N 0.553 121.634 121.223 -0.236 0.000 2.591 185 L HA 0.236 4.576 4.340 -0.000 0.000 0.228 185 L C 0.996 177.790 176.870 -0.127 0.000 1.133 185 L CA 0.109 54.823 54.840 -0.210 0.000 0.880 185 L CB -0.386 41.502 42.059 -0.285 0.000 1.033 185 L HN 0.518 nan 8.230 nan 0.000 0.450 189 P HA -0.230 nan 4.420 nan 0.000 0.218 189 P C 0.594 177.892 177.300 -0.003 0.000 1.154 189 P CA 1.740 64.829 63.100 -0.020 0.000 0.872 189 P CB 0.455 32.139 31.700 -0.028 0.000 0.790 190 E N -0.999 119.197 120.200 -0.007 0.000 2.072 190 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 190 E C 2.126 178.731 176.600 0.007 0.000 0.985 190 E CA 1.400 57.801 56.400 0.000 0.000 0.801 190 E CB -1.047 28.650 29.700 -0.005 0.000 0.750 190 E HN 0.169 nan 8.360 nan 0.000 0.452 191 S N 0.601 116.299 115.700 -0.004 0.000 2.368 191 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 191 S C 1.804 176.398 174.600 -0.011 0.000 1.030 191 S CA 0.751 58.944 58.200 -0.011 0.000 0.999 191 S CB -0.275 62.911 63.200 -0.023 0.000 0.844 191 S HN 0.125 nan 8.310 nan 0.000 0.459 192 L N 1.856 123.078 121.223 -0.002 0.000 1.994 192 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 192 L C 2.289 179.245 176.870 0.142 0.000 1.071 192 L CA 1.739 56.596 54.840 0.029 0.000 0.745 192 L CB -1.068 41.029 42.059 0.064 0.000 0.892 192 L HN 0.152 nan 8.230 nan 0.000 0.431 193 S N -0.416 115.361 115.700 0.128 0.000 2.359 193 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 193 S C 2.008 176.679 174.600 0.118 0.000 1.038 193 S CA 1.670 59.952 58.200 0.137 0.000 1.051 193 S CB -0.419 62.815 63.200 0.057 0.000 0.944 193 S HN 0.427 nan 8.310 nan 0.000 0.433 194 R N 0.931 121.466 120.500 0.058 0.000 2.091 194 R HA -0.099 4.240 4.340 -0.000 0.000 0.238 194 R C 2.586 178.901 176.300 0.025 0.000 1.136 194 R CA 1.312 57.434 56.100 0.037 0.000 0.959 194 R CB -0.571 29.740 30.300 0.018 0.000 0.856 194 R HN 0.440 nan 8.270 nan 0.000 0.437 195 A N 0.514 123.326 122.820 -0.013 0.000 1.902 195 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 195 A C 1.893 179.396 177.584 -0.135 0.000 1.181 195 A CA 1.225 53.202 52.037 -0.101 0.000 0.623 195 A CB -0.558 18.323 19.000 -0.198 0.000 0.818 195 A HN 0.195 nan 8.150 nan 0.000 0.443 196 F N 1.008 120.941 119.950 -0.029 0.000 2.113 196 F HA -0.164 4.362 4.527 -0.000 0.000 0.297 196 F C 3.070 178.842 175.800 -0.046 0.000 1.103 196 F CA 1.714 59.692 58.000 -0.037 0.000 1.248 196 F CB -0.487 38.497 39.000 -0.027 0.000 0.999 196 F HN 0.368 nan 8.300 nan 0.000 0.475 197 S N 0.115 115.909 115.700 0.156 0.000 2.356 197 S HA -0.260 4.209 4.470 -0.000 0.000 0.223 197 S C 2.183 176.800 174.600 0.029 0.000 1.032 197 S CA 1.182 59.428 58.200 0.076 0.000 1.005 197 S CB -0.638 62.595 63.200 0.055 0.000 0.867 197 S HN 0.282 nan 8.310 nan 0.000 0.449 198 R N 0.501 121.007 120.500 0.011 0.000 2.119 198 R HA 0.006 4.346 4.340 -0.000 0.000 0.246 198 R C 1.881 178.115 176.300 -0.110 0.000 1.146 198 R CA 1.457 57.546 56.100 -0.018 0.000 0.962 198 R CB -0.812 29.489 30.300 0.002 0.000 0.863 198 R HN 0.424 nan 8.270 nan 0.000 0.442 199 L N 0.560 121.690 121.223 -0.155 0.000 2.551 199 L HA 0.018 4.358 4.340 -0.000 0.000 0.228 199 L C 1.679 178.470 176.870 -0.132 0.000 1.153 199 L CA 1.354 56.035 54.840 -0.265 0.000 0.851 199 L CB -0.398 41.520 42.059 -0.235 0.000 0.959 199 L HN 0.066 nan 8.230 nan 0.000 0.451 200 K N -0.016 120.358 120.400 -0.044 0.000 2.034 200 K HA -0.209 4.110 4.320 -0.000 0.000 0.214 200 K C 2.082 178.664 176.600 -0.030 0.000 1.051 200 K CA 1.809 58.086 56.287 -0.016 0.000 0.931 200 K CB -0.494 32.008 32.500 0.003 0.000 0.715 200 K HN 0.329 nan 8.250 nan 0.000 0.446 201 A N 0.106 122.904 122.820 -0.036 0.000 2.186 201 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 201 A C 1.911 179.485 177.584 -0.017 0.000 1.159 201 A CA 1.714 53.745 52.037 -0.009 0.000 0.680 201 A CB -0.524 18.492 19.000 0.027 0.000 0.787 201 A HN 0.340 nan 8.150 nan 0.000 0.467 202 A N -1.855 120.910 122.820 -0.092 0.000 2.345 202 A HA 0.462 4.782 4.320 -0.000 0.000 0.225 202 A C 1.509 179.073 177.584 -0.032 0.000 1.243 202 A CA 0.910 52.902 52.037 -0.074 0.000 0.875 202 A CB -0.722 18.140 19.000 -0.230 0.000 0.929 202 A HN 1.806 nan 8.150 nan 0.000 0.502 203 G N -1.073 107.715 108.800 -0.020 0.000 2.142 203 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.225 203 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.225 203 G C -0.108 174.796 174.900 0.007 0.000 1.015 203 G CA 0.093 45.193 45.100 -0.000 0.000 0.716 203 G HN 0.878 nan 8.290 nan 0.000 0.508 204 V N 1.224 121.142 119.914 0.006 0.000 2.417 204 V HA 0.860 4.980 4.120 -0.000 0.000 0.291 204 V C 0.446 176.574 176.094 0.056 0.000 1.024 204 V CA 0.193 62.519 62.300 0.043 0.000 0.861 204 V CB 1.711 33.573 31.823 0.065 0.000 0.985 204 V HN 0.811 nan 8.190 nan 0.000 0.436 205 T N 1.028 115.613 114.554 0.052 0.000 2.909 205 T HA 0.527 4.876 4.350 -0.000 0.000 0.299 205 T C -0.394 174.309 174.700 0.006 0.000 1.073 205 T CA -0.627 61.489 62.100 0.027 0.000 0.999 205 T CB 2.055 70.930 68.868 0.012 0.000 1.098 205 T HN 0.320 nan 8.240 nan 0.000 0.477 206 V N 0.685 120.571 119.914 -0.048 0.000 2.933 206 V HA 0.491 4.611 4.120 -0.000 0.000 0.374 206 V C 0.915 176.959 176.094 -0.083 0.000 1.321 206 V CA -0.088 62.139 62.300 -0.122 0.000 1.290 206 V CB -1.274 30.358 31.823 -0.318 0.000 1.346 206 V HN 1.210 nan 8.190 nan 0.000 0.560 207 K N 1.252 121.638 120.400 -0.023 0.000 2.440 207 K HA 0.515 4.835 4.320 -0.000 0.000 0.275 207 K C 1.002 177.625 176.600 0.039 0.000 1.082 207 K CA 1.438 57.727 56.287 0.003 0.000 1.135 207 K CB -0.828 31.682 32.500 0.017 0.000 0.864 207 K HN 1.749 nan 8.250 nan 0.000 0.479 208 R N 1.488 121.990 120.500 0.004 0.000 4.021 208 R HA -0.229 4.111 4.340 -0.000 0.000 0.352 208 R C 0.615 176.857 176.300 -0.096 0.000 0.241 208 R CA 2.119 58.215 56.100 -0.006 0.000 1.154 208 R CB -2.132 28.230 30.300 0.104 0.000 1.057 208 R HN 1.984 nan 8.270 nan 0.000 0.535 209 N N 1.224 119.806 118.700 -0.198 0.000 2.839 209 N HA 0.353 5.093 4.740 -0.000 0.000 0.314 209 N C -0.676 174.556 175.510 -0.462 0.000 1.449 209 N CA -0.173 52.697 53.050 -0.300 0.000 1.050 209 N CB 0.252 38.566 38.487 -0.289 0.000 1.364 209 N HN 0.780 nan 8.380 nan 0.000 0.512 210 H N -0.198 118.843 119.070 -0.048 0.000 2.771 210 H HA 0.614 5.170 4.556 -0.000 0.000 0.361 210 H C -0.868 174.444 175.328 -0.027 0.000 1.108 210 H CA -1.028 55.013 56.048 -0.013 0.000 1.201 210 H CB 2.140 31.902 29.762 0.000 0.000 1.681 210 H HN 0.331 nan 8.280 nan 0.000 0.534 211 A N 2.845 125.739 122.820 0.124 0.000 2.301 211 A HA 0.394 4.713 4.320 -0.000 0.000 0.312 211 A C -0.052 177.589 177.584 0.095 0.000 1.182 211 A CA -0.736 51.357 52.037 0.093 0.000 0.826 211 A CB 0.663 19.745 19.000 0.136 0.000 1.134 211 A HN 0.608 nan 8.150 nan 0.000 0.501 212 E N 2.739 122.980 120.200 0.068 0.000 2.129 212 E HA 0.386 4.736 4.350 -0.000 0.000 0.268 212 E C -1.061 175.567 176.600 0.047 0.000 0.900 212 E CA -0.108 56.319 56.400 0.047 0.000 0.755 212 E CB 1.584 31.299 29.700 0.026 0.000 1.117 212 E HN 0.557 nan 8.360 nan 0.000 0.410 213 I N 2.560 123.155 120.570 0.042 0.000 2.328 213 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 213 I C 1.347 177.478 176.117 0.023 0.000 1.012 213 I CA -0.399 60.922 61.300 0.034 0.000 1.195 213 I CB 1.072 39.094 38.000 0.036 0.000 1.350 213 I HN 0.425 nan 8.210 nan 0.000 0.464 214 E N 2.997 123.209 120.200 0.019 0.000 2.058 214 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 214 E C 0.014 176.623 176.600 0.015 0.000 0.997 214 E CA 1.324 57.732 56.400 0.014 0.000 0.801 214 E CB 0.141 29.849 29.700 0.013 0.000 0.746 214 E HN 0.631 nan 8.360 nan 0.000 0.450 215 D N -1.678 118.732 120.400 0.018 0.000 2.891 215 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 215 D C 0.420 176.734 176.300 0.023 0.000 1.321 215 D CA -0.399 53.613 54.000 0.019 0.000 0.929 215 D CB 0.848 41.659 40.800 0.019 0.000 1.551 215 D HN -0.136 nan 8.370 nan 0.000 0.574 216 I N 2.375 122.958 120.570 0.022 0.000 2.118 216 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 216 I C 2.285 178.420 176.117 0.030 0.000 1.070 216 I CA 1.674 62.989 61.300 0.024 0.000 1.327 216 I CB -0.339 37.673 38.000 0.020 0.000 1.034 216 I HN 0.594 nan 8.210 nan 0.000 0.405 217 A N 0.590 123.427 122.820 0.028 0.000 1.933 217 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 217 A C 2.230 179.839 177.584 0.041 0.000 1.175 217 A CA 1.558 53.614 52.037 0.031 0.000 0.628 217 A CB -0.765 18.250 19.000 0.026 0.000 0.814 217 A HN 0.413 nan 8.150 nan 0.000 0.444 218 L N -0.726 120.522 121.223 0.042 0.000 2.017 218 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 218 L C 2.194 179.110 176.870 0.077 0.000 1.073 218 L CA 2.117 56.990 54.840 0.054 0.000 0.745 218 L CB -0.822 41.263 42.059 0.044 0.000 0.894 218 L HN 0.308 nan 8.230 nan 0.000 0.432 219 L N 0.039 121.300 121.223 0.062 0.000 2.046 219 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 219 L C 2.797 179.734 176.870 0.111 0.000 1.077 219 L CA 2.135 57.019 54.840 0.074 0.000 0.747 219 L CB -0.777 41.306 42.059 0.040 0.000 0.896 219 L HN 0.434 nan 8.230 nan 0.000 0.432 220 R N -0.647 119.900 120.500 0.079 0.000 2.120 220 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 220 R C 1.840 178.187 176.300 0.078 0.000 1.123 220 R CA 1.791 57.935 56.100 0.073 0.000 0.975 220 R CB -0.305 30.024 30.300 0.049 0.000 0.866 220 R HN 0.387 nan 8.270 nan 0.000 0.446 221 D N -0.797 119.651 120.400 0.080 0.000 2.123 221 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 221 D C 1.403 177.747 176.300 0.074 0.000 0.992 221 D CA 1.345 55.384 54.000 0.065 0.000 0.833 221 D CB -0.225 40.613 40.800 0.063 0.000 0.954 221 D HN 0.275 nan 8.370 nan 0.000 0.455 222 Y N 1.056 121.361 120.300 0.009 0.000 2.145 222 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 222 Y C 2.224 178.127 175.900 0.004 0.000 1.145 222 Y CA 1.757 59.860 58.100 0.006 0.000 1.148 222 Y CB -0.406 38.058 38.460 0.006 0.000 0.981 222 Y HN -0.029 nan 8.280 nan 0.000 0.507 223 A N -0.288 122.655 122.820 0.206 0.000 1.972 223 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 223 A C 1.081 178.678 177.584 0.023 0.000 1.169 223 A CA 1.325 53.436 52.037 0.123 0.000 0.635 223 A CB -0.402 18.667 19.000 0.114 0.000 0.810 223 A HN 0.376 nan 8.150 nan 0.000 0.446 224 E N 1.191 121.395 120.200 0.006 0.000 1.936 224 E HA 0.496 4.846 4.350 -0.000 0.000 0.267 224 E C -0.872 175.697 176.600 -0.052 0.000 1.076 224 E CA 0.071 56.462 56.400 -0.014 0.000 0.870 224 E CB 0.432 30.134 29.700 0.003 0.000 1.093 224 E HN 0.343 nan 8.360 nan 0.000 0.411 225 S N 0.000 115.655 115.700 -0.075 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 225 S CB 0.000 63.092 63.200 -0.180 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517