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 1bav_1_C DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.092 52.037 0.091 0.000 0.836 1 A CB 0.000 19.064 19.000 0.107 0.000 0.831 2 R N 0.116 120.651 120.500 0.058 0.000 2.317 2 R HA 0.405 4.745 4.340 -0.000 0.000 0.208 2 R C 0.422 176.741 176.300 0.032 0.000 0.914 2 R CA 1.179 57.301 56.100 0.036 0.000 1.060 2 R CB 0.500 30.814 30.300 0.023 0.000 1.015 2 R HN 0.773 nan 8.270 nan 0.000 0.498 3 S N -2.346 113.390 115.700 0.060 0.000 2.565 3 S HA 0.143 4.613 4.470 -0.000 0.000 0.269 3 S C 0.821 175.490 174.600 0.114 0.000 1.153 3 S CA -0.308 57.925 58.200 0.055 0.000 0.835 3 S CB 1.129 64.361 63.200 0.054 0.000 1.122 3 S HN 0.205 nan 8.310 nan 0.000 0.462 4 T N 0.900 115.506 114.554 0.087 0.000 2.995 4 T HA 0.021 4.371 4.350 -0.000 0.000 0.269 4 T C 1.121 176.026 174.700 0.341 0.000 1.091 4 T CA 1.385 63.597 62.100 0.188 0.000 1.128 4 T CB -0.807 68.099 68.868 0.063 0.000 0.891 4 T HN 0.653 nan 8.240 nan 0.000 0.492 5 N N 0.811 119.641 118.700 0.218 0.000 2.409 5 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 5 N C 1.309 176.949 175.510 0.216 0.000 1.032 5 N CA 1.209 54.387 53.050 0.214 0.000 0.898 5 N CB -0.011 38.547 38.487 0.119 0.000 0.971 5 N HN 0.414 nan 8.380 nan 0.000 0.441 6 T N -0.365 114.301 114.554 0.188 0.000 3.057 6 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 6 T C 0.313 175.097 174.700 0.140 0.000 1.094 6 T CA -0.250 61.933 62.100 0.139 0.000 1.088 6 T CB -0.153 68.769 68.868 0.090 0.000 0.934 6 T HN 0.116 nan 8.240 nan 0.000 0.497 7 F N 4.010 123.953 119.950 -0.011 0.000 2.608 7 F HA 0.202 4.729 4.527 -0.001 0.000 0.380 7 F C 0.520 176.172 175.800 -0.247 0.000 1.083 7 F CA -0.949 56.931 58.000 -0.200 0.000 1.266 7 F CB 0.323 39.116 39.000 -0.345 0.000 1.076 7 F HN -0.092 nan 8.300 nan 0.000 0.574 8 N N 5.866 124.237 118.700 -0.547 0.000 2.482 8 N HA 0.004 4.744 4.740 -0.000 0.000 0.242 8 N C 0.089 175.505 175.510 -0.158 0.000 1.100 8 N CA 0.039 52.962 53.050 -0.212 0.000 0.946 8 N CB -0.151 38.246 38.487 -0.150 0.000 1.227 8 N HN 0.607 nan 8.380 nan 0.000 0.508 9 Y N 1.525 121.959 120.300 0.223 0.000 2.571 9 Y HA 0.044 4.593 4.550 -0.000 0.000 0.294 9 Y C 1.947 177.931 175.900 0.139 0.000 1.141 9 Y CA 0.723 59.006 58.100 0.306 0.000 1.308 9 Y CB 0.079 38.748 38.460 0.347 0.000 1.002 9 Y HN 0.650 nan 8.280 nan 0.000 0.551 10 A N -0.872 122.048 122.820 0.166 0.000 2.327 10 A HA 0.209 4.529 4.320 -0.000 0.000 0.228 10 A C 0.833 178.345 177.584 -0.120 0.000 1.275 10 A CA 0.641 52.690 52.037 0.020 0.000 0.875 10 A CB -0.286 18.732 19.000 0.030 0.000 0.925 10 A HN 0.193 nan 8.150 nan 0.000 0.493 11 T N -1.827 112.623 114.554 -0.174 0.000 2.883 11 T HA 0.545 4.895 4.350 -0.000 0.000 0.301 11 T C -1.403 173.043 174.700 -0.422 0.000 1.158 11 T CA -0.473 61.438 62.100 -0.314 0.000 1.007 11 T CB 0.610 69.301 68.868 -0.296 0.000 1.186 11 T HN 0.134 nan 8.240 nan 0.000 0.499 12 Y N 2.717 122.894 120.300 -0.204 0.000 2.309 12 Y HA 0.424 4.974 4.550 -0.000 0.000 0.327 12 Y C 1.320 176.950 175.900 -0.450 0.000 1.172 12 Y CA -0.130 57.859 58.100 -0.185 0.000 1.280 12 Y CB 0.592 39.018 38.460 -0.057 0.000 1.234 12 Y HN 0.495 nan 8.280 nan 0.000 0.512 13 H N -0.388 118.745 119.070 0.104 0.000 2.771 13 H HA 0.342 4.898 4.556 -0.000 0.000 0.367 13 H C -0.155 175.134 175.328 -0.065 0.000 1.172 13 H CA -0.662 55.399 56.048 0.023 0.000 1.186 13 H CB 1.932 31.722 29.762 0.047 0.000 1.790 13 H HN 0.659 nan 8.280 nan 0.000 0.556 14 T N -1.180 113.325 114.554 -0.082 0.000 2.788 14 T HA 0.063 4.413 4.350 -0.000 0.000 0.280 14 T C 1.451 176.000 174.700 -0.253 0.000 0.984 14 T CA -0.827 60.943 62.100 -0.551 0.000 0.972 14 T CB 0.769 69.422 68.868 -0.359 0.000 1.039 14 T HN 0.334 nan 8.240 nan 0.000 0.530 15 L N 0.395 121.381 121.223 -0.395 0.000 2.046 15 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 15 L C 1.785 178.529 176.870 -0.209 0.000 1.077 15 L CA 2.176 56.931 54.840 -0.142 0.000 0.747 15 L CB -1.554 40.366 42.059 -0.231 0.000 0.896 15 L HN 0.704 nan 8.230 nan 0.000 0.432 16 D N 0.120 120.419 120.400 -0.168 0.000 2.117 16 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 16 D C 2.126 178.466 176.300 0.068 0.000 0.987 16 D CA 1.262 55.230 54.000 -0.053 0.000 0.829 16 D CB 0.020 40.801 40.800 -0.032 0.000 0.961 16 D HN 0.497 nan 8.370 nan 0.000 0.460 17 E N -0.014 120.231 120.200 0.075 0.000 2.150 17 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 17 E C 2.264 179.006 176.600 0.237 0.000 0.985 17 E CA 0.386 56.882 56.400 0.159 0.000 0.814 17 E CB 0.032 29.832 29.700 0.167 0.000 0.752 17 E HN 0.328 nan 8.360 nan 0.000 0.466 18 I N 0.192 120.899 120.570 0.228 0.000 2.252 18 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 18 I C 1.941 178.307 176.117 0.415 0.000 1.102 18 I CA 0.863 62.325 61.300 0.270 0.000 1.385 18 I CB -0.157 38.002 38.000 0.264 0.000 1.064 18 I HN 0.119 nan 8.210 nan 0.000 0.414 19 Y N 1.024 121.419 120.300 0.159 0.000 2.242 19 Y HA -0.207 4.342 4.550 -0.000 0.000 0.291 19 Y C 2.335 178.282 175.900 0.078 0.000 1.137 19 Y CA 0.562 58.746 58.100 0.139 0.000 1.181 19 Y CB -0.993 37.576 38.460 0.182 0.000 0.989 19 Y HN 0.211 nan 8.280 nan 0.000 0.527 20 D N -0.474 120.080 120.400 0.257 0.000 2.092 20 D HA -0.218 4.421 4.640 -0.000 0.000 0.193 20 D C 2.140 178.497 176.300 0.095 0.000 0.994 20 D CA 1.194 55.282 54.000 0.147 0.000 0.828 20 D CB -0.862 40.028 40.800 0.150 0.000 0.963 20 D HN 0.271 nan 8.370 nan 0.000 0.450 21 F N 1.070 120.999 119.950 -0.035 0.000 2.115 21 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 21 F C 2.334 178.041 175.800 -0.155 0.000 1.092 21 F CA 1.536 59.422 58.000 -0.191 0.000 1.245 21 F CB -0.266 38.470 39.000 -0.440 0.000 0.995 21 F HN -0.098 nan 8.300 nan 0.000 0.481 22 M N -0.107 119.468 119.600 -0.041 0.000 2.080 22 M HA -0.245 4.235 4.480 -0.000 0.000 0.260 22 M C 1.823 177.957 176.300 -0.277 0.000 1.068 22 M CA 1.978 57.169 55.300 -0.182 0.000 1.109 22 M CB -0.727 31.789 32.600 -0.141 0.000 1.342 22 M HN 0.067 nan 8.290 nan 0.000 0.405 23 D N 0.591 120.866 120.400 -0.208 0.000 2.144 23 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 23 D C 2.109 178.292 176.300 -0.196 0.000 0.984 23 D CA 1.166 55.052 54.000 -0.191 0.000 0.834 23 D CB -0.264 40.460 40.800 -0.125 0.000 0.955 23 D HN 0.346 nan 8.370 nan 0.000 0.465 24 L N -0.000 121.089 121.223 -0.223 0.000 2.027 24 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 24 L C 2.447 179.153 176.870 -0.274 0.000 1.074 24 L CA 0.461 55.169 54.840 -0.220 0.000 0.745 24 L CB -0.351 41.584 42.059 -0.208 0.000 0.898 24 L HN 0.070 nan 8.230 nan 0.000 0.433 25 L N -0.449 120.511 121.223 -0.438 0.000 2.042 25 L HA -0.180 4.159 4.340 -0.000 0.000 0.210 25 L C 2.369 179.131 176.870 -0.181 0.000 1.076 25 L CA 1.523 56.151 54.840 -0.352 0.000 0.749 25 L CB -0.295 41.428 42.059 -0.561 0.000 0.893 25 L HN -0.061 nan 8.230 nan 0.000 0.432 26 V N -0.486 119.297 119.914 -0.219 0.000 2.358 26 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 26 V C 2.705 178.720 176.094 -0.132 0.000 1.047 26 V CA 1.556 63.752 62.300 -0.174 0.000 1.035 26 V CB -1.335 30.371 31.823 -0.195 0.000 0.658 26 V HN 0.562 nan 8.190 nan 0.000 0.452 27 A N -0.764 121.972 122.820 -0.141 0.000 1.933 27 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 27 A C 2.185 179.685 177.584 -0.141 0.000 1.175 27 A CA 1.838 53.802 52.037 -0.122 0.000 0.628 27 A CB -0.409 18.524 19.000 -0.112 0.000 0.814 27 A HN 0.634 nan 8.150 nan 0.000 0.444 28 Q N -1.332 118.364 119.800 -0.174 0.000 2.187 28 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 28 Q C 0.130 175.829 176.000 -0.502 0.000 0.957 28 Q CA 0.902 56.521 55.803 -0.307 0.000 0.857 28 Q CB 0.111 28.662 28.738 -0.312 0.000 0.929 28 Q HN 0.772 nan 8.270 nan 0.000 0.453 29 H N -0.382 118.636 119.070 -0.088 0.000 2.471 29 H HA 0.158 4.713 4.556 -0.001 0.000 0.234 29 H C -1.847 173.434 175.328 -0.078 0.000 1.388 29 H CA -1.532 54.480 56.048 -0.061 0.000 1.198 29 H CB 0.837 30.577 29.762 -0.037 0.000 1.714 29 H HN 0.195 nan 8.280 nan 0.000 0.536 30 P HA -0.133 nan 4.420 nan 0.000 0.221 30 P C 0.849 178.132 177.300 -0.028 0.000 1.145 30 P CA 1.038 64.112 63.100 -0.043 0.000 0.795 30 P CB 0.562 32.229 31.700 -0.054 0.000 0.775 31 E N -1.378 118.821 120.200 -0.002 0.000 2.502 31 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 31 E C 1.453 178.046 176.600 -0.012 0.000 1.062 31 E CA 0.196 56.595 56.400 -0.001 0.000 0.867 31 E CB -0.277 29.433 29.700 0.018 0.000 0.888 31 E HN 0.182 nan 8.360 nan 0.000 0.510 32 L N -1.424 119.793 121.223 -0.010 0.000 2.758 32 L HA 0.331 4.670 4.340 -0.000 0.000 0.234 32 L C -0.252 176.556 176.870 -0.104 0.000 1.049 32 L CA 0.171 54.983 54.840 -0.046 0.000 0.908 32 L CB 1.177 43.245 42.059 0.015 0.000 1.362 32 L HN -0.065 nan 8.230 nan 0.000 0.499 33 V N 0.596 120.423 119.914 -0.145 0.000 2.735 33 V HA 0.859 4.979 4.120 -0.000 0.000 0.310 33 V C -0.926 175.013 176.094 -0.259 0.000 1.061 33 V CA 0.318 62.415 62.300 -0.339 0.000 0.913 33 V CB 2.051 33.516 31.823 -0.596 0.000 1.005 33 V HN 0.417 nan 8.190 nan 0.000 0.428 34 S N 4.715 120.249 115.700 -0.277 0.000 2.595 34 S HA 0.672 5.142 4.470 -0.000 0.000 0.281 34 S C -1.010 173.481 174.600 -0.182 0.000 1.117 34 S CA -0.914 57.180 58.200 -0.176 0.000 0.873 34 S CB 1.979 65.127 63.200 -0.086 0.000 1.108 34 S HN 0.991 nan 8.310 nan 0.000 0.477 35 K N 1.409 121.719 120.400 -0.151 0.000 2.235 35 K HA 0.609 4.929 4.320 -0.000 0.000 0.266 35 K C -1.519 175.060 176.600 -0.035 0.000 0.980 35 K CA -0.742 55.451 56.287 -0.157 0.000 0.849 35 K CB 0.705 33.014 32.500 -0.319 0.000 1.098 35 K HN 0.722 nan 8.250 nan 0.000 0.445 36 L N 4.014 125.278 121.223 0.067 0.000 2.341 36 L HA 0.362 4.702 4.340 -0.000 0.000 0.278 36 L C -0.335 176.689 176.870 0.256 0.000 1.005 36 L CA -0.922 54.021 54.840 0.170 0.000 0.818 36 L CB 1.834 44.030 42.059 0.228 0.000 1.259 36 L HN 0.648 nan 8.230 nan 0.000 0.418 37 Q N 3.619 123.587 119.800 0.280 0.000 2.296 37 Q HA 0.332 4.672 4.340 -0.000 0.000 0.257 37 Q C 0.440 176.531 176.000 0.151 0.000 0.942 37 Q CA -0.324 55.624 55.803 0.242 0.000 0.939 37 Q CB 1.272 30.131 28.738 0.203 0.000 1.198 37 Q HN 0.790 nan 8.270 nan 0.000 0.429 38 I N 0.537 121.165 120.570 0.097 0.000 4.018 38 I HA 0.595 4.765 4.170 -0.000 0.000 0.337 38 I C 0.566 176.739 176.117 0.093 0.000 1.327 38 I CA -0.057 61.321 61.300 0.130 0.000 1.100 38 I CB 0.564 38.616 38.000 0.086 0.000 1.025 38 I HN 0.597 nan 8.210 nan 0.000 0.396 39 G N 1.188 110.008 108.800 0.033 0.000 2.317 39 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 39 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 39 G C -1.657 173.226 174.900 -0.028 0.000 1.287 39 G CA -1.117 43.992 45.100 0.015 0.000 0.850 39 G HN 0.130 nan 8.290 nan 0.000 0.515 40 R N 0.193 120.684 120.500 -0.016 0.000 2.561 40 R HA 0.641 4.980 4.340 -0.000 0.000 0.297 40 R C 0.575 176.876 176.300 0.002 0.000 0.969 40 R CA -0.351 55.735 56.100 -0.023 0.000 0.879 40 R CB 2.016 32.302 30.300 -0.024 0.000 1.178 40 R HN 0.872 nan 8.270 nan 0.000 0.445 41 S N 1.376 117.089 115.700 0.023 0.000 2.606 41 S HA -0.076 4.393 4.470 -0.000 0.000 0.257 41 S C 1.129 175.771 174.600 0.070 0.000 1.327 41 S CA -0.382 57.861 58.200 0.071 0.000 0.984 41 S CB 0.329 63.591 63.200 0.104 0.000 0.941 41 S HN 0.731 nan 8.310 nan 0.000 0.576 42 Y N 1.170 121.480 120.300 0.017 0.000 2.151 42 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 42 Y C 1.921 177.828 175.900 0.012 0.000 1.166 42 Y CA 2.243 60.349 58.100 0.010 0.000 1.163 42 Y CB -0.287 38.180 38.460 0.011 0.000 0.974 42 Y HN 0.806 nan 8.280 nan 0.000 0.511 43 E N -0.497 119.739 120.200 0.060 0.000 2.368 43 E HA 0.188 4.538 4.350 -0.000 0.000 0.188 43 E C 1.098 177.683 176.600 -0.026 0.000 1.061 43 E CA 0.380 56.776 56.400 -0.006 0.000 0.933 43 E CB -0.176 29.590 29.700 0.109 0.000 1.091 43 E HN 0.643 nan 8.360 nan 0.000 0.458 44 G N 2.366 111.139 108.800 -0.044 0.000 2.153 44 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.252 44 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.252 44 G C 0.097 175.002 174.900 0.008 0.000 0.994 44 G CA -0.102 44.982 45.100 -0.027 0.000 0.698 44 G HN 0.218 nan 8.290 nan 0.000 0.521 45 R N 1.181 121.701 120.500 0.034 0.000 2.265 45 R HA 0.376 4.716 4.340 -0.000 0.000 0.314 45 R C -2.181 174.128 176.300 0.015 0.000 1.053 45 R CA -1.636 54.501 56.100 0.062 0.000 0.931 45 R CB 0.983 31.343 30.300 0.100 0.000 1.024 45 R HN 0.150 nan 8.270 nan 0.000 0.457 46 P HA 0.011 nan 4.420 nan 0.000 0.268 46 P C -0.389 176.628 177.300 -0.471 0.000 1.204 46 P CA 0.401 63.307 63.100 -0.323 0.000 0.768 46 P CB 0.658 32.051 31.700 -0.513 0.000 0.842 47 I N 4.002 124.338 120.570 -0.390 0.000 2.331 47 I HA 0.250 4.419 4.170 -0.000 0.000 0.292 47 I C -0.090 175.841 176.117 -0.310 0.000 0.998 47 I CA -0.622 60.542 61.300 -0.226 0.000 1.267 47 I CB 0.379 38.356 38.000 -0.039 0.000 1.386 47 I HN 0.259 nan 8.210 nan 0.000 0.476 48 Y N 4.960 125.221 120.300 -0.065 0.000 2.446 48 Y HA 0.590 5.140 4.550 -0.000 0.000 0.345 48 Y C -0.109 175.755 175.900 -0.060 0.000 0.984 48 Y CA -1.058 56.975 58.100 -0.111 0.000 1.058 48 Y CB 1.939 40.237 38.460 -0.270 0.000 1.220 48 Y HN 0.144 nan 8.280 nan 0.000 0.455 49 V N 4.769 124.772 119.914 0.149 0.000 2.540 49 V HA 0.407 4.527 4.120 -0.000 0.000 0.302 49 V C -0.429 175.704 176.094 0.065 0.000 1.035 49 V CA -0.961 61.388 62.300 0.082 0.000 0.873 49 V CB 1.831 33.682 31.823 0.047 0.000 0.992 49 V HN 0.592 nan 8.190 nan 0.000 0.428 50 L N 4.952 126.194 121.223 0.031 0.000 2.312 50 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 50 L C 0.140 176.937 176.870 -0.123 0.000 1.070 50 L CA -0.294 54.475 54.840 -0.119 0.000 0.805 50 L CB 1.163 43.107 42.059 -0.192 0.000 1.174 50 L HN 0.552 nan 8.230 nan 0.000 0.434 51 K N 3.665 123.906 120.400 -0.264 0.000 2.307 51 K HA 0.449 4.769 4.320 -0.000 0.000 0.263 51 K C -1.535 174.800 176.600 -0.442 0.000 0.973 51 K CA -0.499 55.601 56.287 -0.311 0.000 0.846 51 K CB 0.902 33.343 32.500 -0.097 0.000 1.100 51 K HN 0.226 nan 8.250 nan 0.000 0.438 52 F N 1.995 121.788 119.950 -0.263 0.000 2.415 52 F HA 0.416 4.942 4.527 -0.001 0.000 0.348 52 F C 0.429 176.056 175.800 -0.289 0.000 1.119 52 F CA -0.428 57.450 58.000 -0.202 0.000 1.069 52 F CB 2.029 40.950 39.000 -0.131 0.000 1.124 52 F HN 0.429 nan 8.300 nan 0.000 0.472 53 S N 0.515 116.149 115.700 -0.111 0.000 2.543 53 S HA 0.392 4.862 4.470 -0.000 0.000 0.274 53 S C -0.033 174.459 174.600 -0.180 0.000 1.149 53 S CA -0.488 57.620 58.200 -0.153 0.000 0.866 53 S CB 1.225 64.362 63.200 -0.106 0.000 1.111 53 S HN 0.717 nan 8.310 nan 0.000 0.457 54 T N 1.014 115.449 114.554 -0.198 0.000 3.251 54 T HA 0.613 4.963 4.350 -0.000 0.000 0.259 54 T C 1.195 175.845 174.700 -0.082 0.000 0.998 54 T CA 0.556 62.549 62.100 -0.178 0.000 0.905 54 T CB -0.508 68.239 68.868 -0.202 0.000 1.067 54 T HN 1.775 nan 8.240 nan 0.000 0.569 55 G N 0.379 109.141 108.800 -0.063 0.000 2.464 55 G HA2 0.351 4.311 3.960 -0.000 0.000 0.216 55 G HA3 0.351 4.311 3.960 -0.000 0.000 0.216 55 G C 0.368 175.258 174.900 -0.018 0.000 1.186 55 G CA -0.120 44.962 45.100 -0.029 0.000 1.010 55 G HN 1.811 nan 8.290 nan 0.000 0.585 56 G N -1.729 107.065 108.800 -0.010 0.000 2.562 56 G HA2 0.326 4.286 3.960 -0.000 0.000 0.250 56 G HA3 0.326 4.286 3.960 -0.000 0.000 0.250 56 G C 0.961 175.863 174.900 0.003 0.000 1.269 56 G CA 2.083 47.180 45.100 -0.004 0.000 0.919 56 G HN 2.650 nan 8.290 nan 0.000 0.574 57 S N -1.211 114.492 115.700 0.005 0.000 3.894 57 S HA 0.452 4.921 4.470 -0.000 0.000 0.189 57 S C 0.697 175.297 174.600 0.000 0.000 1.096 57 S CA 0.685 58.886 58.200 0.002 0.000 1.481 57 S CB 0.444 63.638 63.200 -0.011 0.000 1.321 57 S HN 1.362 nan 8.310 nan 0.000 0.828 58 N N 1.901 120.577 118.700 -0.041 0.000 3.111 58 N HA 0.218 4.958 4.740 -0.000 0.000 0.302 58 N C -0.198 175.285 175.510 -0.045 0.000 1.317 58 N CA -0.200 52.782 53.050 -0.115 0.000 1.151 58 N CB -0.597 37.781 38.487 -0.181 0.000 1.456 58 N HN 0.288 nan 8.380 nan 0.000 0.547 59 R N 0.678 121.201 120.500 0.039 0.000 2.756 59 R HA 0.065 4.405 4.340 -0.000 0.000 0.264 59 R C -2.165 174.214 176.300 0.131 0.000 1.026 59 R CA -1.074 55.066 56.100 0.068 0.000 1.121 59 R CB 0.017 30.350 30.300 0.055 0.000 0.999 59 R HN 0.287 nan 8.270 nan 0.000 0.449 60 P HA -0.028 nan 4.420 nan 0.000 0.265 60 P C -1.246 176.107 177.300 0.088 0.000 1.193 60 P CA 0.581 63.742 63.100 0.102 0.000 0.765 60 P CB 0.953 32.699 31.700 0.078 0.000 0.823 61 A N 3.734 126.558 122.820 0.007 0.000 2.384 61 A HA 0.784 5.104 4.320 -0.000 0.000 0.312 61 A C -0.873 176.827 177.584 0.193 0.000 1.113 61 A CA -0.704 51.321 52.037 -0.020 0.000 0.779 61 A CB 0.936 19.676 19.000 -0.434 0.000 1.307 61 A HN 0.437 nan 8.150 nan 0.000 0.436 62 I N 1.092 121.894 120.570 0.387 0.000 2.465 62 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 62 I C -0.809 175.769 176.117 0.768 0.000 1.014 62 I CA -0.284 61.332 61.300 0.527 0.000 1.093 62 I CB 1.664 39.842 38.000 0.297 0.000 1.267 62 I HN 0.775 nan 8.210 nan 0.000 0.431 63 W N 8.343 130.004 121.300 0.602 0.000 2.429 63 W HA 0.692 5.352 4.660 -0.000 0.000 0.314 63 W C -1.896 174.704 176.519 0.134 0.000 1.062 63 W CA -0.669 56.897 57.345 0.367 0.000 1.211 63 W CB 1.295 30.713 29.460 -0.070 0.000 1.305 63 W HN 0.316 nan 8.180 nan 0.000 0.476 64 I N 5.695 125.851 120.570 -0.689 0.000 2.499 64 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 64 I C -0.949 174.728 176.117 -0.735 0.000 1.048 64 I CA -0.551 60.482 61.300 -0.445 0.000 1.062 64 I CB 2.324 40.323 38.000 -0.003 0.000 1.238 64 I HN 0.377 nan 8.210 nan 0.000 0.426 65 D N 6.187 126.340 120.400 -0.412 0.000 2.527 65 D HA 0.811 5.451 4.640 -0.000 0.000 0.233 65 D C -1.122 175.127 176.300 -0.085 0.000 1.063 65 D CA -0.532 53.344 54.000 -0.207 0.000 0.880 65 D CB 2.118 42.987 40.800 0.116 0.000 1.457 65 D HN 0.233 nan 8.370 nan 0.000 0.475 66 L N 0.044 121.221 121.223 -0.076 0.000 2.359 66 L HA 0.732 5.072 4.340 -0.000 0.000 0.256 66 L C 1.111 177.937 176.870 -0.074 0.000 1.026 66 L CA -0.762 54.023 54.840 -0.091 0.000 0.828 66 L CB 2.038 44.026 42.059 -0.118 0.000 1.406 66 L HN 0.823 nan 8.230 nan 0.000 0.413 67 G N 0.464 109.219 108.800 -0.076 0.000 2.258 67 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.274 67 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.274 67 G C 0.843 175.760 174.900 0.029 0.000 1.021 67 G CA 0.985 46.069 45.100 -0.027 0.000 0.798 67 G HN 0.728 nan 8.290 nan 0.000 0.507 68 I N -0.789 119.763 120.570 -0.029 0.000 2.286 68 I HA -0.029 4.141 4.170 -0.000 0.000 0.248 68 I C 1.253 177.480 176.117 0.184 0.000 1.115 68 I CA 0.958 62.297 61.300 0.064 0.000 1.392 68 I CB 0.078 38.103 38.000 0.042 0.000 1.065 68 I HN 0.453 nan 8.210 nan 0.000 0.418 69 H N 0.108 119.259 119.070 0.135 0.000 2.690 69 H HA 0.130 4.686 4.556 -0.000 0.000 0.289 69 H C 1.533 176.953 175.328 0.153 0.000 1.089 69 H CA -0.088 56.049 56.048 0.148 0.000 1.299 69 H CB 1.020 30.906 29.762 0.207 0.000 1.405 69 H HN 0.261 nan 8.280 nan 0.000 0.463 70 S N 3.961 119.848 115.700 0.312 0.000 2.372 70 S HA -0.342 4.128 4.470 -0.000 0.000 0.227 70 S C 1.972 176.849 174.600 0.462 0.000 1.044 70 S CA 1.489 59.933 58.200 0.406 0.000 1.050 70 S CB -0.240 63.265 63.200 0.508 0.000 0.901 70 S HN 0.771 nan 8.310 nan 0.000 0.447 71 R N 2.011 122.649 120.500 0.229 0.000 2.341 71 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 71 R C 0.216 176.567 176.300 0.085 0.000 1.082 71 R CA 1.195 57.309 56.100 0.025 0.000 1.017 71 R CB -0.726 29.372 30.300 -0.336 0.000 0.860 71 R HN 0.486 nan 8.270 nan 0.000 0.473 72 E N 0.950 121.316 120.200 0.278 0.000 2.110 72 E HA -0.026 4.324 4.350 -0.000 0.000 0.300 72 E C -0.250 176.646 176.600 0.493 0.000 1.278 72 E CA -0.531 56.113 56.400 0.407 0.000 1.365 72 E CB -0.013 29.929 29.700 0.404 0.000 1.283 72 E HN 0.345 nan 8.360 nan 0.000 0.490 73 W N 0.597 122.015 121.300 0.197 0.000 2.331 73 W HA -0.200 4.460 4.660 -0.000 0.000 0.291 73 W C 1.823 178.549 176.519 0.345 0.000 1.214 73 W CA 0.319 57.782 57.345 0.197 0.000 1.228 73 W CB -0.464 28.901 29.460 -0.158 0.000 1.135 73 W HN 0.437 nan 8.180 nan 0.000 0.537 74 I N 1.039 121.944 120.570 0.559 0.000 2.454 74 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 74 I C 2.502 178.761 176.117 0.236 0.000 1.156 74 I CA 2.333 63.891 61.300 0.431 0.000 1.433 74 I CB -0.941 37.256 38.000 0.329 0.000 1.082 74 I HN 0.036 nan 8.210 nan 0.000 0.432 75 T N -2.149 112.528 114.554 0.205 0.000 2.812 75 T HA -0.165 4.185 4.350 -0.000 0.000 0.264 75 T C 1.787 176.471 174.700 -0.026 0.000 1.042 75 T CA 1.255 63.390 62.100 0.059 0.000 1.140 75 T CB -0.489 68.414 68.868 0.059 0.000 0.870 75 T HN 0.361 nan 8.240 nan 0.000 0.445 76 Q N 1.511 121.303 119.800 -0.013 0.000 2.167 76 Q HA 0.327 4.667 4.340 -0.000 0.000 0.202 76 Q C 2.639 178.619 176.000 -0.032 0.000 0.970 76 Q CA 1.493 57.226 55.803 -0.116 0.000 0.855 76 Q CB -0.696 27.829 28.738 -0.356 0.000 0.911 76 Q HN 0.732 nan 8.270 nan 0.000 0.438 77 A N -0.014 122.855 122.820 0.081 0.000 1.873 77 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 77 A C 2.230 179.833 177.584 0.032 0.000 1.186 77 A CA 1.780 53.874 52.037 0.096 0.000 0.616 77 A CB -0.930 18.136 19.000 0.110 0.000 0.823 77 A HN 0.340 nan 8.150 nan 0.000 0.442 78 T N -0.166 114.356 114.554 -0.053 0.000 2.881 78 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 78 T C 1.846 176.364 174.700 -0.304 0.000 1.068 78 T CA 1.326 63.309 62.100 -0.196 0.000 1.131 78 T CB -0.429 68.254 68.868 -0.309 0.000 0.871 78 T HN 0.589 nan 8.240 nan 0.000 0.479 79 G N 0.752 109.397 108.800 -0.258 0.000 2.402 79 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.216 79 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.216 79 G C 1.668 176.521 174.900 -0.078 0.000 1.162 79 G CA 0.571 45.532 45.100 -0.233 0.000 0.777 79 G HN 0.432 nan 8.290 nan 0.000 0.539 80 V N -0.470 119.396 119.914 -0.079 0.000 2.358 80 V HA -0.125 3.994 4.120 -0.000 0.000 0.246 80 V C 2.225 178.301 176.094 -0.030 0.000 1.047 80 V CA 1.712 63.870 62.300 -0.236 0.000 1.035 80 V CB -0.524 30.968 31.823 -0.553 0.000 0.658 80 V HN 0.620 nan 8.190 nan 0.000 0.452 81 W N 0.168 121.422 121.300 -0.076 0.000 2.333 81 W HA -0.222 4.437 4.660 -0.000 0.000 0.316 81 W C 2.239 178.657 176.519 -0.168 0.000 1.215 81 W CA 1.693 58.975 57.345 -0.106 0.000 1.278 81 W CB -0.393 29.043 29.460 -0.040 0.000 1.154 81 W HN 0.227 nan 8.180 nan 0.000 0.486 82 F N 0.845 120.752 119.950 -0.073 0.000 2.091 82 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 82 F C 2.576 177.661 175.800 -1.191 0.000 1.103 82 F CA 1.764 59.397 58.000 -0.611 0.000 1.228 82 F CB -1.732 36.972 39.000 -0.493 0.000 0.984 82 F HN 0.022 nan 8.300 nan 0.000 0.477 83 A N -0.460 122.102 122.820 -0.431 0.000 1.892 83 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 83 A C 2.233 179.709 177.584 -0.179 0.000 1.188 83 A CA 2.286 54.212 52.037 -0.186 0.000 0.631 83 A CB -0.722 18.464 19.000 0.310 0.000 0.822 83 A HN 0.257 nan 8.150 nan 0.000 0.447 84 K N 0.007 120.288 120.400 -0.199 0.000 2.103 84 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 84 K C 1.933 178.178 176.600 -0.591 0.000 1.052 84 K CA 1.853 57.959 56.287 -0.302 0.000 0.945 84 K CB -0.222 32.053 32.500 -0.376 0.000 0.722 84 K HN 0.273 nan 8.250 nan 0.000 0.443 85 K N -0.279 119.545 120.400 -0.960 0.000 2.097 85 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 85 K C 1.727 177.847 176.600 -0.799 0.000 1.049 85 K CA 1.277 56.865 56.287 -1.165 0.000 0.933 85 K CB -0.391 31.004 32.500 -1.841 0.000 0.717 85 K HN 0.081 nan 8.250 nan 0.000 0.442 86 F N 0.742 120.233 119.950 -0.764 0.000 2.171 86 F HA -0.115 4.412 4.527 -0.001 0.000 0.300 86 F C 2.411 178.121 175.800 -0.151 0.000 1.090 86 F CA 1.677 59.372 58.000 -0.508 0.000 1.293 86 F CB -1.572 37.089 39.000 -0.565 0.000 1.013 86 F HN 0.275 nan 8.300 nan 0.000 0.486 87 T N -2.990 111.535 114.554 -0.047 0.000 3.023 87 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 87 T C 1.624 176.193 174.700 -0.218 0.000 1.093 87 T CA 0.991 62.963 62.100 -0.214 0.000 1.129 87 T CB -0.228 68.265 68.868 -0.624 0.000 0.899 87 T HN 0.302 nan 8.240 nan 0.000 0.491 88 E N 1.085 121.141 120.200 -0.239 0.000 2.086 88 E HA 0.023 4.372 4.350 -0.000 0.000 0.190 88 E C 1.864 178.388 176.600 -0.126 0.000 0.975 88 E CA 0.717 56.998 56.400 -0.199 0.000 0.813 88 E CB -0.006 29.508 29.700 -0.310 0.000 0.768 88 E HN 0.397 nan 8.360 nan 0.000 0.457 89 N N -0.206 118.401 118.700 -0.155 0.000 2.416 89 N HA -0.059 4.680 4.740 -0.000 0.000 0.177 89 N C -0.085 175.552 175.510 0.211 0.000 1.036 89 N CA 0.233 53.258 53.050 -0.042 0.000 0.901 89 N CB -0.051 38.307 38.487 -0.215 0.000 0.976 89 N HN 0.108 nan 8.380 nan 0.000 0.444 90 Y N 0.644 121.089 120.300 0.242 0.000 2.497 90 Y HA 0.304 4.854 4.550 -0.000 0.000 0.334 90 Y C 1.647 177.602 175.900 0.091 0.000 1.199 90 Y CA 0.854 59.086 58.100 0.220 0.000 1.425 90 Y CB 0.271 38.819 38.460 0.147 0.000 1.291 90 Y HN 0.297 nan 8.280 nan 0.000 0.562 91 G N 3.722 111.999 108.800 -0.871 0.000 2.284 91 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.247 91 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.247 91 G C 0.950 175.707 174.900 -0.238 0.000 1.012 91 G CA 0.666 45.442 45.100 -0.540 0.000 0.618 91 G HN 0.554 nan 8.290 nan 0.000 0.521 92 Q N 0.027 119.746 119.800 -0.134 0.000 2.385 92 Q HA 0.130 4.469 4.340 -0.000 0.000 0.195 92 Q C 1.059 177.039 176.000 -0.032 0.000 0.977 92 Q CA 0.160 55.924 55.803 -0.064 0.000 0.856 92 Q CB -0.493 28.222 28.738 -0.037 0.000 0.986 92 Q HN 0.499 nan 8.270 nan 0.000 0.558 93 N N 2.820 121.535 118.700 0.025 0.000 2.431 93 N HA 0.017 4.756 4.740 -0.000 0.000 0.265 93 N C -2.014 173.530 175.510 0.058 0.000 1.184 93 N CA -1.172 51.918 53.050 0.067 0.000 0.943 93 N CB 1.551 40.127 38.487 0.148 0.000 1.080 93 N HN -0.145 nan 8.380 nan 0.000 0.477 94 P HA -0.141 nan 4.420 nan 0.000 0.216 94 P C 1.418 178.721 177.300 0.005 0.000 1.153 94 P CA 1.077 64.171 63.100 -0.011 0.000 0.858 94 P CB 0.305 31.996 31.700 -0.015 0.000 0.789 95 S N -1.884 113.837 115.700 0.035 0.000 2.338 95 S HA -0.159 4.311 4.470 -0.000 0.000 0.218 95 S C 1.755 176.393 174.600 0.064 0.000 1.032 95 S CA 0.881 59.098 58.200 0.028 0.000 0.999 95 S CB -1.122 62.088 63.200 0.016 0.000 0.905 95 S HN 0.011 nan 8.310 nan 0.000 0.439 96 F N 2.691 122.637 119.950 -0.007 0.000 2.202 96 F HA -0.108 4.418 4.527 -0.001 0.000 0.301 96 F C 2.544 178.378 175.800 0.056 0.000 1.082 96 F CA 2.137 60.152 58.000 0.026 0.000 1.313 96 F CB -1.010 38.076 39.000 0.144 0.000 1.024 96 F HN 0.416 nan 8.300 nan 0.000 0.495 97 T N -1.667 112.885 114.554 -0.004 0.000 2.821 97 T HA -0.064 4.285 4.350 -0.000 0.000 0.267 97 T C 2.185 176.854 174.700 -0.052 0.000 1.046 97 T CA 0.953 63.006 62.100 -0.079 0.000 1.139 97 T CB -1.064 67.666 68.868 -0.230 0.000 0.871 97 T HN 0.250 nan 8.240 nan 0.000 0.454 98 A N 1.558 124.337 122.820 -0.069 0.000 1.902 98 A HA 0.117 4.436 4.320 -0.000 0.000 0.217 98 A C 2.378 179.902 177.584 -0.099 0.000 1.181 98 A CA 1.361 53.360 52.037 -0.063 0.000 0.623 98 A CB -0.846 18.122 19.000 -0.054 0.000 0.818 98 A HN 0.588 nan 8.150 nan 0.000 0.443 99 I N -0.632 119.839 120.570 -0.164 0.000 2.179 99 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 99 I C 2.273 178.229 176.117 -0.269 0.000 1.088 99 I CA 1.170 62.342 61.300 -0.213 0.000 1.357 99 I CB -0.225 37.624 38.000 -0.252 0.000 1.051 99 I HN 0.263 nan 8.210 nan 0.000 0.409 100 L N 0.282 121.267 121.223 -0.398 0.000 2.465 100 L HA -0.166 4.173 4.340 -0.000 0.000 0.224 100 L C 1.454 178.204 176.870 -0.200 0.000 1.145 100 L CA 0.768 55.372 54.840 -0.393 0.000 0.834 100 L CB -0.375 41.309 42.059 -0.626 0.000 0.944 100 L HN 0.274 nan 8.230 nan 0.000 0.451 101 D N -1.427 118.934 120.400 -0.066 0.000 2.249 101 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 101 D C 2.122 178.396 176.300 -0.045 0.000 0.962 101 D CA 0.795 54.787 54.000 -0.013 0.000 0.860 101 D CB 0.442 41.255 40.800 0.023 0.000 0.955 101 D HN 0.159 nan 8.370 nan 0.000 0.505 102 S N -0.599 115.063 115.700 -0.065 0.000 2.502 102 S HA 0.220 4.690 4.470 -0.000 0.000 0.228 102 S C 1.001 175.575 174.600 -0.044 0.000 1.061 102 S CA 0.215 58.387 58.200 -0.047 0.000 0.935 102 S CB 0.729 63.903 63.200 -0.042 0.000 0.809 102 S HN 0.118 nan 8.310 nan 0.000 0.510 103 M N 0.979 120.535 119.600 -0.074 0.000 2.727 103 M HA 0.552 5.032 4.480 -0.000 0.000 0.300 103 M C -1.705 174.542 176.300 -0.089 0.000 1.246 103 M CA -0.888 54.382 55.300 -0.050 0.000 0.835 103 M CB 1.115 33.696 32.600 -0.031 0.000 1.755 103 M HN -0.209 nan 8.290 nan 0.000 0.473 104 D N 1.127 121.503 120.400 -0.040 0.000 2.198 104 D HA 0.689 5.329 4.640 -0.000 0.000 0.247 104 D C -1.027 175.196 176.300 -0.128 0.000 1.010 104 D CA -0.160 53.768 54.000 -0.120 0.000 0.880 104 D CB 1.936 42.700 40.800 -0.060 0.000 1.209 104 D HN 0.422 nan 8.370 nan 0.000 0.451 105 I N 1.379 121.804 120.570 -0.242 0.000 2.465 105 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 105 I C -0.828 175.181 176.117 -0.180 0.000 1.014 105 I CA -0.796 60.450 61.300 -0.090 0.000 1.093 105 I CB 1.286 39.182 38.000 -0.173 0.000 1.267 105 I HN 0.079 nan 8.210 nan 0.000 0.431 106 F N 6.341 126.463 119.950 0.286 0.000 2.458 106 F HA 0.545 5.072 4.527 -0.000 0.000 0.336 106 F C -0.400 175.380 175.800 -0.034 0.000 1.114 106 F CA -0.743 57.383 58.000 0.211 0.000 0.987 106 F CB 1.717 40.935 39.000 0.362 0.000 1.130 106 F HN 0.195 nan 8.300 nan 0.000 0.458 107 L N 3.431 124.742 121.223 0.147 0.000 2.372 107 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 107 L C -0.743 176.079 176.870 -0.081 0.000 0.988 107 L CA -0.296 54.572 54.840 0.047 0.000 0.833 107 L CB 1.611 43.891 42.059 0.368 0.000 1.236 107 L HN 0.653 nan 8.230 nan 0.000 0.410 108 E N 4.735 124.775 120.200 -0.265 0.000 2.121 108 E HA 0.270 4.620 4.350 -0.000 0.000 0.255 108 E C 0.512 177.077 176.600 -0.060 0.000 0.906 108 E CA -0.171 56.149 56.400 -0.133 0.000 0.745 108 E CB 0.735 30.360 29.700 -0.125 0.000 1.155 108 E HN 0.775 nan 8.360 nan 0.000 0.424 109 I N 2.822 123.392 120.570 -0.001 0.000 2.252 109 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 109 I C 0.487 176.578 176.117 -0.043 0.000 1.102 109 I CA 0.680 61.969 61.300 -0.018 0.000 1.385 109 I CB 0.349 38.364 38.000 0.024 0.000 1.064 109 I HN 0.299 nan 8.210 nan 0.000 0.414 110 V N 1.211 121.143 119.914 0.031 0.000 2.266 110 V HA 0.118 4.238 4.120 -0.000 0.000 0.266 110 V C 0.868 177.021 176.094 0.098 0.000 1.036 110 V CA -0.107 62.203 62.300 0.017 0.000 0.828 110 V CB 0.578 32.477 31.823 0.126 0.000 1.081 110 V HN 0.204 nan 8.190 nan 0.000 0.449 111 T N 1.291 115.894 114.554 0.082 0.000 2.995 111 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 111 T C 0.946 175.740 174.700 0.156 0.000 1.091 111 T CA 1.292 63.477 62.100 0.141 0.000 1.128 111 T CB -0.171 68.796 68.868 0.165 0.000 0.891 111 T HN 0.660 nan 8.240 nan 0.000 0.492 112 N N 0.811 119.605 118.700 0.156 0.000 2.790 112 N HA 0.196 4.935 4.740 -0.000 0.000 0.256 112 N C -2.496 173.148 175.510 0.224 0.000 1.409 112 N CA -1.823 51.340 53.050 0.190 0.000 0.799 112 N CB 1.473 40.089 38.487 0.215 0.000 1.170 112 N HN -0.115 nan 8.380 nan 0.000 0.507 113 P HA -0.152 nan 4.420 nan 0.000 0.215 113 P C 0.350 177.796 177.300 0.244 0.000 1.157 113 P CA 1.542 64.781 63.100 0.231 0.000 0.874 113 P CB 0.141 31.961 31.700 0.199 0.000 0.790 114 N N -1.050 117.777 118.700 0.211 0.000 2.223 114 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 114 N C 1.963 177.616 175.510 0.238 0.000 1.016 114 N CA 0.959 54.124 53.050 0.190 0.000 0.863 114 N CB -0.611 37.971 38.487 0.159 0.000 0.983 114 N HN 0.185 nan 8.380 nan 0.000 0.429 115 G N 0.779 109.776 108.800 0.329 0.000 2.394 115 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 115 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 115 G C 1.195 176.430 174.900 0.559 0.000 1.176 115 G CA 0.045 45.437 45.100 0.487 0.000 0.786 115 G HN 0.180 nan 8.290 nan 0.000 0.533 116 F N 2.691 122.830 119.950 0.315 0.000 2.091 116 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 116 F C 2.825 178.819 175.800 0.324 0.000 1.103 116 F CA 1.085 59.274 58.000 0.315 0.000 1.228 116 F CB -0.613 38.489 39.000 0.171 0.000 0.984 116 F HN 0.234 nan 8.300 nan 0.000 0.477 117 A N -0.446 122.499 122.820 0.207 0.000 1.908 117 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 117 A C 2.213 179.891 177.584 0.156 0.000 1.181 117 A CA 1.683 53.749 52.037 0.049 0.000 0.627 117 A CB -1.675 17.363 19.000 0.064 0.000 0.818 117 A HN 0.451 nan 8.150 nan 0.000 0.445 118 F N 1.847 121.834 119.950 0.062 0.000 2.216 118 F HA -0.171 4.355 4.527 -0.000 0.000 0.300 118 F C 2.681 178.530 175.800 0.082 0.000 1.085 118 F CA 2.166 60.167 58.000 0.001 0.000 1.326 118 F CB -0.328 38.592 39.000 -0.135 0.000 1.027 118 F HN 0.369 nan 8.300 nan 0.000 0.497 119 T N -3.761 110.999 114.554 0.343 0.000 2.995 119 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 119 T C 1.828 176.621 174.700 0.155 0.000 1.091 119 T CA 1.459 63.730 62.100 0.284 0.000 1.128 119 T CB -0.644 68.553 68.868 0.548 0.000 0.891 119 T HN 0.446 nan 8.240 nan 0.000 0.492 120 H N 0.923 120.026 119.070 0.056 0.000 2.520 120 H HA 0.184 4.739 4.556 -0.000 0.000 0.279 120 H C 2.445 177.735 175.328 -0.063 0.000 0.990 120 H CA 1.361 57.412 56.048 0.005 0.000 1.288 120 H CB 0.446 30.107 29.762 -0.169 0.000 1.446 120 H HN 0.619 nan 8.280 nan 0.000 0.538 121 S N -0.720 114.975 115.700 -0.008 0.000 2.520 121 S HA 0.095 4.564 4.470 -0.000 0.000 0.219 121 S C 1.229 175.698 174.600 -0.219 0.000 1.028 121 S CA -0.190 57.956 58.200 -0.090 0.000 0.921 121 S CB 0.855 64.014 63.200 -0.070 0.000 0.844 121 S HN 0.177 nan 8.310 nan 0.000 0.495 122 E N 1.721 121.677 120.200 -0.407 0.000 3.275 122 E HA 0.281 4.631 4.350 -0.000 0.000 0.182 122 E C -0.472 175.823 176.600 -0.507 0.000 1.217 122 E CA 0.118 56.146 56.400 -0.620 0.000 1.276 122 E CB -0.438 28.471 29.700 -1.318 0.000 1.980 122 E HN 0.406 nan 8.360 nan 0.000 0.516 123 N N 1.156 119.482 118.700 -0.623 0.000 2.524 123 N HA 0.105 4.845 4.740 -0.000 0.000 0.261 123 N C 0.326 175.817 175.510 -0.032 0.000 0.998 123 N CA -0.135 52.793 53.050 -0.203 0.000 0.915 123 N CB 1.490 39.984 38.487 0.013 0.000 1.187 123 N HN -0.115 nan 8.380 nan 0.000 0.507 124 R N 3.389 123.830 120.500 -0.099 0.000 2.200 124 R HA 0.105 4.445 4.340 -0.000 0.000 0.234 124 R C 0.474 176.677 176.300 -0.162 0.000 1.127 124 R CA 1.551 57.537 56.100 -0.191 0.000 0.989 124 R CB -0.249 29.855 30.300 -0.326 0.000 0.869 124 R HN 0.708 nan 8.270 nan 0.000 0.459 125 L N -0.093 121.108 121.223 -0.035 0.000 2.872 125 L HA 0.233 4.573 4.340 -0.000 0.000 0.245 125 L C 0.138 177.035 176.870 0.046 0.000 1.211 125 L CA -0.717 54.090 54.840 -0.056 0.000 1.013 125 L CB -0.050 41.980 42.059 -0.047 0.000 1.326 125 L HN 0.223 nan 8.230 nan 0.000 0.525 126 W N 2.325 123.650 121.300 0.043 0.000 2.170 126 W HA 0.076 4.735 4.660 -0.001 0.000 0.336 126 W C 0.848 177.396 176.519 0.048 0.000 1.283 126 W CA 0.044 57.464 57.345 0.125 0.000 1.224 126 W CB 1.053 30.753 29.460 0.399 0.000 1.132 126 W HN 0.289 nan 8.180 nan 0.000 0.571 127 R N 1.995 122.089 120.500 -0.676 0.000 2.470 127 R HA 0.230 4.570 4.340 -0.000 0.000 0.210 127 R C 0.221 176.306 176.300 -0.359 0.000 0.873 127 R CA 0.033 55.888 56.100 -0.407 0.000 1.015 127 R CB -0.015 30.007 30.300 -0.463 0.000 1.348 127 R HN 0.141 nan 8.270 nan 0.000 0.650 128 K N 1.404 121.363 120.400 -0.735 0.000 2.273 128 K HA 0.175 4.495 4.320 -0.000 0.000 0.240 128 K C 0.060 176.737 176.600 0.128 0.000 1.056 128 K CA 0.281 56.398 56.287 -0.283 0.000 0.910 128 K CB 0.395 32.674 32.500 -0.369 0.000 1.196 128 K HN 0.278 nan 8.250 nan 0.000 0.509 129 T N -1.045 113.604 114.554 0.158 0.000 2.732 129 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 129 T C 0.804 175.635 174.700 0.218 0.000 0.993 129 T CA -0.604 61.607 62.100 0.185 0.000 0.966 129 T CB 0.626 69.538 68.868 0.075 0.000 1.047 129 T HN 0.349 nan 8.240 nan 0.000 0.527 130 R N 0.386 120.912 120.500 0.044 0.000 2.546 130 R HA 0.229 4.568 4.340 -0.000 0.000 0.320 130 R C 0.600 176.646 176.300 -0.424 0.000 1.021 130 R CA -0.183 55.835 56.100 -0.136 0.000 1.088 130 R CB -0.283 29.915 30.300 -0.169 0.000 1.278 130 R HN 0.854 nan 8.270 nan 0.000 0.557 131 S N -0.007 115.338 115.700 -0.591 0.000 2.549 131 S HA 0.189 4.659 4.470 -0.000 0.000 0.283 131 S C 1.358 175.571 174.600 -0.646 0.000 1.320 131 S CA -0.557 56.901 58.200 -1.237 0.000 1.058 131 S CB 1.335 64.141 63.200 -0.658 0.000 0.882 131 S HN 0.063 nan 8.310 nan 0.000 0.498 132 V N 0.123 119.679 119.914 -0.598 0.000 4.182 132 V HA 0.464 4.584 4.120 -0.000 0.000 0.169 132 V C 0.673 176.725 176.094 -0.070 0.000 1.250 132 V CA 0.085 62.281 62.300 -0.174 0.000 1.451 132 V CB -1.767 30.035 31.823 -0.035 0.000 1.621 132 V HN 1.076 nan 8.190 nan 0.000 0.423 133 T N 0.309 114.882 114.554 0.031 0.000 3.580 133 T HA -0.116 4.233 4.350 -0.000 0.000 0.402 133 T C -0.043 174.683 174.700 0.043 0.000 0.765 133 T CA 1.104 63.241 62.100 0.062 0.000 2.064 133 T CB -1.780 67.152 68.868 0.106 0.000 1.724 133 T HN 1.226 nan 8.240 nan 0.000 0.719 134 S N -1.005 114.714 115.700 0.032 0.000 2.625 134 S HA 0.630 5.099 4.470 -0.000 0.000 0.271 134 S C -0.051 174.559 174.600 0.017 0.000 1.161 134 S CA -0.623 57.597 58.200 0.033 0.000 0.820 134 S CB 1.944 65.160 63.200 0.026 0.000 1.137 134 S HN 0.223 nan 8.310 nan 0.000 0.470 135 S N 1.748 117.455 115.700 0.012 0.000 3.266 135 S HA 0.507 4.977 4.470 -0.000 0.000 0.209 135 S C -0.398 174.187 174.600 -0.025 0.000 1.409 135 S CA -0.245 57.956 58.200 0.002 0.000 1.179 135 S CB -0.076 63.131 63.200 0.011 0.000 1.218 135 S HN 0.557 nan 8.310 nan 0.000 0.514 136 S N 1.304 116.983 115.700 -0.036 0.000 2.638 136 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 136 S C 0.283 174.857 174.600 -0.044 0.000 1.157 136 S CA -0.839 57.323 58.200 -0.063 0.000 0.826 136 S CB 0.721 63.848 63.200 -0.121 0.000 1.139 136 S HN 0.220 nan 8.310 nan 0.000 0.474 137 L N 0.058 121.254 121.223 -0.045 0.000 2.554 137 L HA 0.495 4.835 4.340 -0.000 0.000 0.225 137 L C 0.576 177.431 176.870 -0.025 0.000 1.104 137 L CA 0.147 54.971 54.840 -0.028 0.000 0.866 137 L CB -2.217 39.829 42.059 -0.021 0.000 1.047 137 L HN 0.429 nan 8.230 nan 0.000 0.468 138 c N 1.279 119.856 118.600 -0.039 0.000 2.382 138 c HA 0.726 5.296 4.570 -0.000 0.000 0.363 138 c C 0.842 174.929 174.090 -0.005 0.000 1.213 138 c CA -0.666 55.656 56.329 -0.011 0.000 2.363 138 c CB 2.217 44.705 42.510 -0.036 0.000 2.397 138 c HN 0.347 nan 8.230 nan 0.000 0.573 139 V N 1.122 121.075 119.914 0.064 0.000 2.864 139 V HA 0.995 5.115 4.120 -0.000 0.000 0.314 139 V C -0.134 176.092 176.094 0.219 0.000 1.073 139 V CA 0.843 63.170 62.300 0.046 0.000 0.956 139 V CB 1.136 32.901 31.823 -0.096 0.000 1.023 139 V HN 2.019 nan 8.190 nan 0.000 0.435 140 G N 2.306 111.179 108.800 0.122 0.000 2.692 140 G HA2 0.178 4.138 3.960 -0.000 0.000 0.686 140 G HA3 0.178 4.138 3.960 -0.000 0.000 0.686 140 G C -1.126 173.868 174.900 0.157 0.000 1.243 140 G CA -0.272 44.930 45.100 0.170 0.000 0.782 140 G HN 1.671 nan 8.290 nan 0.000 0.625 141 V N 1.690 121.647 119.914 0.072 0.000 2.735 141 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 141 V C -0.144 175.949 176.094 -0.002 0.000 1.061 141 V CA -0.519 61.787 62.300 0.009 0.000 0.913 141 V CB 1.963 33.718 31.823 -0.114 0.000 1.005 141 V HN 0.982 nan 8.190 nan 0.000 0.428 142 D N 3.351 123.746 120.400 -0.008 0.000 2.348 142 D HA 0.192 4.832 4.640 -0.000 0.000 0.259 142 D C 0.981 177.383 176.300 0.169 0.000 1.296 142 D CA 0.326 54.363 54.000 0.062 0.000 0.931 142 D CB 1.643 42.469 40.800 0.044 0.000 1.067 142 D HN 0.671 nan 8.370 nan 0.000 0.503 143 A N 4.348 127.308 122.820 0.233 0.000 2.216 143 A HA -0.174 4.145 4.320 -0.000 0.000 0.214 143 A C 1.720 179.564 177.584 0.432 0.000 1.160 143 A CA 0.592 52.764 52.037 0.226 0.000 0.725 143 A CB -0.207 18.910 19.000 0.196 0.000 0.784 143 A HN 0.524 nan 8.150 nan 0.000 0.472 144 N N -0.675 118.322 118.700 0.495 0.000 2.230 144 N HA 0.062 4.802 4.740 -0.000 0.000 0.202 144 N C 0.933 176.715 175.510 0.452 0.000 1.119 144 N CA 0.116 53.478 53.050 0.520 0.000 0.851 144 N CB 0.129 38.811 38.487 0.325 0.000 0.990 144 N HN 0.207 nan 8.380 nan 0.000 0.497 145 R N -0.701 120.028 120.500 0.382 0.000 2.535 145 R HA 0.245 4.585 4.340 -0.000 0.000 0.323 145 R C 0.534 177.014 176.300 0.299 0.000 0.979 145 R CA -0.098 56.168 56.100 0.276 0.000 1.120 145 R CB -0.318 30.079 30.300 0.162 0.000 1.306 145 R HN 0.270 nan 8.270 nan 0.000 0.540 146 N N -0.207 118.685 118.700 0.320 0.000 2.280 146 N HA 0.002 4.742 4.740 -0.000 0.000 0.192 146 N C -0.504 175.046 175.510 0.068 0.000 1.109 146 N CA -0.108 53.048 53.050 0.176 0.000 0.855 146 N CB 0.423 38.858 38.487 -0.086 0.000 0.974 146 N HN -0.011 nan 8.380 nan 0.000 0.482 147 W N 1.109 122.477 121.300 0.114 0.000 2.161 147 W HA 0.147 4.807 4.660 -0.000 0.000 0.344 147 W C 0.634 177.203 176.519 0.084 0.000 1.262 147 W CA -0.452 56.892 57.345 -0.003 0.000 1.270 147 W CB 0.240 29.705 29.460 0.008 0.000 1.126 147 W HN -0.012 nan 8.180 nan 0.000 0.598 148 D N 1.276 121.803 120.400 0.212 0.000 2.845 148 D HA 0.419 5.059 4.640 -0.000 0.000 0.235 148 D C -0.913 175.542 176.300 0.258 0.000 1.158 148 D CA 0.073 54.181 54.000 0.179 0.000 0.990 148 D CB -0.595 40.253 40.800 0.080 0.000 1.094 148 D HN 0.356 nan 8.370 nan 0.000 0.486 149 A N 0.906 123.824 122.820 0.163 0.000 2.599 149 A HA 0.587 4.907 4.320 -0.000 0.000 0.281 149 A C 0.944 178.232 177.584 -0.494 0.000 1.137 149 A CA -0.336 51.621 52.037 -0.133 0.000 0.767 149 A CB 0.707 19.777 19.000 0.116 0.000 1.266 149 A HN 0.513 nan 8.150 nan 0.000 0.420 150 G N 1.079 109.386 108.800 -0.821 0.000 2.203 150 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 150 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 150 G C 0.181 174.961 174.900 -0.200 0.000 1.012 150 G CA 0.498 45.203 45.100 -0.659 0.000 0.749 150 G HN 1.760 nan 8.290 nan 0.000 0.512 151 F N 0.869 120.697 119.950 -0.203 0.000 2.623 151 F HA 0.347 4.874 4.527 -0.000 0.000 0.383 151 F C 1.599 177.284 175.800 -0.191 0.000 1.077 151 F CA 1.716 59.629 58.000 -0.146 0.000 1.268 151 F CB 0.394 39.331 39.000 -0.106 0.000 1.053 151 F HN 1.110 nan 8.300 nan 0.000 0.571 152 G N 3.731 111.768 108.800 -1.271 0.000 2.179 152 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 152 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 152 G C 0.520 175.154 174.900 -0.442 0.000 0.977 152 G CA 0.287 44.780 45.100 -1.012 0.000 0.641 152 G HN 0.703 nan 8.290 nan 0.000 0.533 153 K N 0.520 120.752 120.400 -0.280 0.000 2.155 153 K HA 0.678 4.998 4.320 -0.000 0.000 0.237 153 K C 1.060 177.615 176.600 -0.075 0.000 1.040 153 K CA -0.190 56.029 56.287 -0.112 0.000 0.912 153 K CB 0.525 33.011 32.500 -0.023 0.000 1.137 153 K HN 0.574 nan 8.250 nan 0.000 0.498 154 A N 0.116 122.922 122.820 -0.023 0.000 2.540 154 A HA 0.366 4.686 4.320 -0.000 0.000 0.239 154 A C 0.986 178.568 177.584 -0.005 0.000 1.061 154 A CA 0.995 53.025 52.037 -0.011 0.000 0.758 154 A CB -0.716 18.283 19.000 -0.001 0.000 0.991 154 A HN 0.865 nan 8.150 nan 0.000 0.502 155 G N -0.065 108.723 108.800 -0.021 0.000 2.227 155 G HA2 0.386 4.345 3.960 -0.000 0.000 0.168 155 G HA3 0.386 4.345 3.960 -0.000 0.000 0.168 155 G C 0.110 174.983 174.900 -0.045 0.000 1.006 155 G CA 0.227 45.303 45.100 -0.040 0.000 0.684 155 G HN 2.300 nan 8.290 nan 0.000 0.489 156 A N -0.351 122.465 122.820 -0.006 0.000 2.486 156 A HA 0.888 5.208 4.320 -0.000 0.000 0.300 156 A C -0.074 177.562 177.584 0.087 0.000 1.048 156 A CA 0.524 52.588 52.037 0.046 0.000 0.696 156 A CB 1.591 20.647 19.000 0.094 0.000 1.278 156 A HN 1.537 nan 8.150 nan 0.000 0.405 157 S N 0.542 116.247 115.700 0.009 0.000 2.562 157 S HA 0.391 4.860 4.470 -0.000 0.000 0.275 157 S C 1.027 175.526 174.600 -0.167 0.000 1.281 157 S CA 0.229 58.409 58.200 -0.033 0.000 1.045 157 S CB 1.215 64.389 63.200 -0.043 0.000 0.962 157 S HN 0.830 nan 8.310 nan 0.000 0.503 158 S N 2.103 117.754 115.700 -0.081 0.000 2.501 158 S HA 0.117 4.587 4.470 -0.000 0.000 0.220 158 S C 0.632 175.201 174.600 -0.051 0.000 0.997 158 S CA 0.265 58.416 58.200 -0.081 0.000 0.919 158 S CB -0.200 63.050 63.200 0.083 0.000 0.778 158 S HN 0.870 nan 8.310 nan 0.000 0.523 159 S N 1.654 117.284 115.700 -0.116 0.000 2.489 159 S HA 0.366 4.836 4.470 -0.000 0.000 0.277 159 S C -2.072 172.168 174.600 -0.599 0.000 1.230 159 S CA -1.161 56.887 58.200 -0.254 0.000 1.053 159 S CB 1.263 64.364 63.200 -0.165 0.000 0.955 159 S HN -0.017 nan 8.310 nan 0.000 0.488 160 P HA -0.053 nan 4.420 nan 0.000 0.217 160 P C 0.799 177.704 177.300 -0.658 0.000 1.148 160 P CA 0.960 63.148 63.100 -1.518 0.000 0.828 160 P CB -0.083 31.125 31.700 -0.820 0.000 0.783 161 c N -1.928 116.453 118.600 -0.364 0.000 2.500 161 c HA 0.135 4.705 4.570 -0.000 0.000 0.273 161 c C 1.616 175.625 174.090 -0.135 0.000 1.428 161 c CA -0.039 56.185 56.329 -0.175 0.000 1.766 161 c CB -1.591 40.849 42.510 -0.117 0.000 1.817 161 c HN 0.232 nan 8.230 nan 0.000 0.543 162 S N 0.743 116.350 115.700 -0.155 0.000 2.585 162 S HA 0.068 4.538 4.470 -0.000 0.000 0.273 162 S C 1.218 175.750 174.600 -0.113 0.000 1.339 162 S CA -0.124 58.012 58.200 -0.106 0.000 1.028 162 S CB 0.538 63.688 63.200 -0.083 0.000 0.906 162 S HN 0.428 nan 8.310 nan 0.000 0.528 163 E N 1.453 121.568 120.200 -0.141 0.000 2.274 163 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 163 E C 1.396 177.890 176.600 -0.175 0.000 0.996 163 E CA 1.262 57.532 56.400 -0.215 0.000 0.840 163 E CB -0.217 29.358 29.700 -0.208 0.000 0.772 163 E HN 0.832 nan 8.360 nan 0.000 0.491 164 T N -2.037 112.456 114.554 -0.102 0.000 3.243 164 T HA 0.038 4.388 4.350 -0.000 0.000 0.264 164 T C 0.235 174.928 174.700 -0.011 0.000 1.000 164 T CA -0.669 61.391 62.100 -0.066 0.000 0.901 164 T CB -0.644 68.175 68.868 -0.082 0.000 1.083 164 T HN -0.073 nan 8.240 nan 0.000 0.559 165 Y N 4.429 124.631 120.300 -0.164 0.000 2.721 165 Y HA 0.119 4.668 4.550 -0.000 0.000 0.329 165 Y C 1.315 177.127 175.900 -0.148 0.000 1.211 165 Y CA -0.792 57.176 58.100 -0.219 0.000 1.512 165 Y CB 0.344 38.691 38.460 -0.190 0.000 1.249 165 Y HN 0.520 nan 8.280 nan 0.000 0.549 166 H N 3.561 122.405 119.070 -0.377 0.000 2.548 166 H HA 0.408 4.964 4.556 -0.000 0.000 0.268 166 H C 1.057 176.110 175.328 -0.457 0.000 0.975 166 H CA -0.160 55.665 56.048 -0.370 0.000 1.195 166 H CB -0.345 29.201 29.762 -0.359 0.000 1.397 166 H HN 0.894 nan 8.280 nan 0.000 0.572 167 G N 0.564 108.746 108.800 -1.030 0.000 2.655 167 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.680 167 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.680 167 G C 0.608 175.441 174.900 -0.112 0.000 1.302 167 G CA -0.223 44.500 45.100 -0.628 0.000 0.872 167 G HN 0.590 nan 8.290 nan 0.000 0.540 168 K N -0.992 119.346 120.400 -0.103 0.000 2.116 168 K HA 0.297 4.617 4.320 -0.000 0.000 0.203 168 K C 0.967 177.665 176.600 0.163 0.000 1.052 168 K CA 1.768 58.090 56.287 0.060 0.000 0.952 168 K CB 0.089 32.606 32.500 0.029 0.000 0.729 168 K HN 1.453 nan 8.250 nan 0.000 0.446 169 Y N -2.358 117.950 120.300 0.014 0.000 2.689 169 Y HA 0.630 5.180 4.550 -0.000 0.000 0.333 169 Y C -1.128 174.259 175.900 -0.855 0.000 1.208 169 Y CA -2.040 55.864 58.100 -0.328 0.000 1.055 169 Y CB 0.592 38.916 38.460 -0.228 0.000 1.304 169 Y HN -0.018 nan 8.280 nan 0.000 0.455 170 A N 1.544 123.584 122.820 -1.299 0.000 2.540 170 A HA 0.254 4.573 4.320 -0.000 0.000 0.239 170 A C 0.447 177.782 177.584 -0.413 0.000 1.061 170 A CA 0.587 51.960 52.037 -1.107 0.000 0.758 170 A CB -1.196 17.324 19.000 -0.800 0.000 0.991 170 A HN 1.082 nan 8.150 nan 0.000 0.502 171 N N 0.277 118.721 118.700 -0.426 0.000 2.753 171 N HA -0.279 4.461 4.740 -0.000 0.000 0.251 171 N C 1.145 176.490 175.510 -0.274 0.000 1.097 171 N CA 0.821 53.640 53.050 -0.386 0.000 0.786 171 N CB -1.374 36.916 38.487 -0.329 0.000 1.137 171 N HN 0.964 nan 8.380 nan 0.000 0.566 172 S N -0.678 114.777 115.700 -0.408 0.000 2.400 172 S HA -0.160 4.309 4.470 -0.000 0.000 0.232 172 S C 0.652 175.085 174.600 -0.278 0.000 1.025 172 S CA 0.909 58.779 58.200 -0.550 0.000 0.993 172 S CB 0.145 62.714 63.200 -1.051 0.000 0.808 172 S HN 0.233 nan 8.310 nan 0.000 0.478 173 E N 1.272 121.317 120.200 -0.259 0.000 2.259 173 E HA 0.239 4.589 4.350 -0.000 0.000 0.281 173 E C 0.926 177.441 176.600 -0.141 0.000 1.027 173 E CA -0.204 56.099 56.400 -0.162 0.000 0.838 173 E CB 1.658 31.268 29.700 -0.150 0.000 1.066 173 E HN 0.088 nan 8.360 nan 0.000 0.401 174 V N 3.409 123.292 119.914 -0.051 0.000 2.594 174 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 174 V C 1.313 177.377 176.094 -0.050 0.000 1.069 174 V CA 1.996 64.274 62.300 -0.038 0.000 1.082 174 V CB -0.059 31.774 31.823 0.016 0.000 0.680 174 V HN 0.521 nan 8.190 nan 0.000 0.469 175 E N -0.341 119.838 120.200 -0.034 0.000 2.204 175 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 175 E C 1.971 178.516 176.600 -0.091 0.000 0.989 175 E CA 1.407 57.803 56.400 -0.006 0.000 0.824 175 E CB -0.166 29.563 29.700 0.049 0.000 0.756 175 E HN 0.576 nan 8.360 nan 0.000 0.477 176 V N 0.334 120.091 119.914 -0.262 0.000 2.341 176 V HA -0.107 4.013 4.120 -0.000 0.000 0.240 176 V C 2.098 177.840 176.094 -0.586 0.000 1.035 176 V CA 1.167 63.089 62.300 -0.630 0.000 1.033 176 V CB -0.370 30.914 31.823 -0.898 0.000 0.678 176 V HN 0.082 nan 8.190 nan 0.000 0.464 177 K N 1.288 121.450 120.400 -0.397 0.000 2.113 177 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 177 K C 2.240 178.739 176.600 -0.169 0.000 1.047 177 K CA 2.071 58.191 56.287 -0.279 0.000 0.928 177 K CB -0.810 31.591 32.500 -0.164 0.000 0.716 177 K HN 0.413 nan 8.250 nan 0.000 0.446 178 S N 0.199 115.836 115.700 -0.103 0.000 2.383 178 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 178 S C 1.895 176.507 174.600 0.020 0.000 1.030 178 S CA 1.406 59.602 58.200 -0.006 0.000 1.002 178 S CB -0.273 62.941 63.200 0.024 0.000 0.829 178 S HN 0.289 nan 8.310 nan 0.000 0.467 179 I N 0.765 121.299 120.570 -0.059 0.000 2.277 179 I HA -0.102 4.067 4.170 -0.000 0.000 0.243 179 I C 2.164 178.215 176.117 -0.110 0.000 1.094 179 I CA 0.713 61.957 61.300 -0.093 0.000 1.393 179 I CB -0.468 37.539 38.000 0.013 0.000 1.078 179 I HN 0.129 nan 8.210 nan 0.000 0.417 180 V N 1.128 120.894 119.914 -0.247 0.000 2.282 180 V HA -0.331 3.788 4.120 -0.000 0.000 0.249 180 V C 2.022 178.134 176.094 0.030 0.000 1.057 180 V CA 2.144 64.283 62.300 -0.269 0.000 1.032 180 V CB -0.695 30.831 31.823 -0.495 0.000 0.645 180 V HN 0.418 nan 8.190 nan 0.000 0.447 181 D N -1.028 119.382 120.400 0.016 0.000 2.149 181 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 181 D C 1.842 178.211 176.300 0.115 0.000 0.972 181 D CA 1.014 55.055 54.000 0.068 0.000 0.835 181 D CB -0.270 40.559 40.800 0.049 0.000 0.966 181 D HN 0.455 nan 8.370 nan 0.000 0.476 182 F N 1.423 121.384 119.950 0.018 0.000 2.084 182 F HA -0.197 4.330 4.527 -0.001 0.000 0.296 182 F C 2.236 178.099 175.800 0.105 0.000 1.111 182 F CA 1.092 59.126 58.000 0.057 0.000 1.224 182 F CB -0.311 38.714 39.000 0.042 0.000 0.991 182 F HN -0.234 nan 8.300 nan 0.000 0.471 183 V N 0.673 120.725 119.914 0.230 0.000 2.343 183 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 183 V C 2.295 178.541 176.094 0.253 0.000 1.051 183 V CA 2.242 64.620 62.300 0.129 0.000 1.036 183 V CB -0.682 31.020 31.823 -0.202 0.000 0.654 183 V HN 0.295 nan 8.190 nan 0.000 0.451 184 K N -0.078 120.453 120.400 0.219 0.000 2.097 184 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 184 K C 2.031 178.695 176.600 0.108 0.000 1.050 184 K CA 1.347 57.741 56.287 0.178 0.000 0.938 184 K CB -0.239 32.377 32.500 0.192 0.000 0.718 184 K HN 0.399 nan 8.250 nan 0.000 0.442 185 N N 0.483 119.211 118.700 0.046 0.000 2.142 185 N HA -0.159 4.580 4.740 -0.000 0.000 0.186 185 N C 1.678 177.166 175.510 -0.037 0.000 1.023 185 N CA 1.188 54.221 53.050 -0.028 0.000 0.852 185 N CB -0.368 38.054 38.487 -0.107 0.000 0.998 185 N HN 0.343 nan 8.380 nan 0.000 0.424 186 H N -0.439 118.554 119.070 -0.129 0.000 2.290 186 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 186 H C 1.430 176.759 175.328 0.002 0.000 1.087 186 H CA 2.481 58.469 56.048 -0.099 0.000 1.291 186 H CB -0.365 29.390 29.762 -0.011 0.000 1.369 186 H HN 0.296 nan 8.280 nan 0.000 0.492 187 G N -0.210 108.771 108.800 0.301 0.000 2.257 187 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 187 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 187 G C 0.684 175.729 174.900 0.241 0.000 0.984 187 G CA 0.736 45.955 45.100 0.199 0.000 0.626 187 G HN 0.592 nan 8.290 nan 0.000 0.540 188 N N -0.133 118.832 118.700 0.440 0.000 2.598 188 N HA 0.459 5.199 4.740 -0.000 0.000 0.309 188 N C -0.683 174.946 175.510 0.199 0.000 1.645 188 N CA -0.555 52.664 53.050 0.282 0.000 0.936 188 N CB -0.142 38.424 38.487 0.132 0.000 1.323 188 N HN 0.162 nan 8.380 nan 0.000 0.497 189 F N 0.790 120.878 119.950 0.231 0.000 2.410 189 F HA 0.337 4.863 4.527 -0.000 0.000 0.348 189 F C 1.700 177.617 175.800 0.195 0.000 1.106 189 F CA -0.247 57.859 58.000 0.178 0.000 1.163 189 F CB 1.446 40.550 39.000 0.175 0.000 1.129 189 F HN -0.023 nan 8.300 nan 0.000 0.516 190 K N 2.433 123.064 120.400 0.385 0.000 2.348 190 K HA 0.463 4.782 4.320 -0.000 0.000 0.194 190 K C 0.024 176.909 176.600 0.475 0.000 1.052 190 K CA 0.271 56.772 56.287 0.357 0.000 1.004 190 K CB 0.695 33.372 32.500 0.295 0.000 0.873 190 K HN 0.506 nan 8.250 nan 0.000 0.523 191 A N 1.228 124.375 122.820 0.544 0.000 2.547 191 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 191 A C -2.012 175.982 177.584 0.684 0.000 1.056 191 A CA -0.633 51.756 52.037 0.587 0.000 0.688 191 A CB 1.167 20.480 19.000 0.522 0.000 1.282 191 A HN 0.142 nan 8.150 nan 0.000 0.400 192 F N 2.916 123.140 119.950 0.456 0.000 2.539 192 F HA 0.700 5.226 4.527 -0.000 0.000 0.328 192 F C -1.925 174.164 175.800 0.481 0.000 1.148 192 F CA -0.959 57.333 58.000 0.487 0.000 0.940 192 F CB 1.483 40.652 39.000 0.282 0.000 1.194 192 F HN 0.349 nan 8.300 nan 0.000 0.438 193 L N 4.935 126.446 121.223 0.480 0.000 2.349 193 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 193 L C -0.441 176.607 176.870 0.296 0.000 0.996 193 L CA -0.743 54.383 54.840 0.475 0.000 0.825 193 L CB 1.573 43.911 42.059 0.465 0.000 1.243 193 L HN 0.529 nan 8.230 nan 0.000 0.412 194 S N 4.247 120.179 115.700 0.388 0.000 2.454 194 S HA 0.742 5.212 4.470 -0.000 0.000 0.306 194 S C -0.234 174.561 174.600 0.325 0.000 1.100 194 S CA -0.538 57.832 58.200 0.284 0.000 1.087 194 S CB 1.504 64.916 63.200 0.354 0.000 1.019 194 S HN 0.277 nan 8.310 nan 0.000 0.480 195 I N 3.721 124.380 120.570 0.148 0.000 2.460 195 I HA 0.524 4.694 4.170 -0.000 0.000 0.298 195 I C 0.373 176.503 176.117 0.022 0.000 0.989 195 I CA -0.351 61.062 61.300 0.187 0.000 1.173 195 I CB 1.036 39.079 38.000 0.073 0.000 1.338 195 I HN 0.640 nan 8.210 nan 0.000 0.456 196 H N 2.475 121.680 119.070 0.224 0.000 2.947 196 H HA 0.597 5.152 4.556 -0.000 0.000 0.290 196 H C -0.741 174.749 175.328 0.270 0.000 1.430 196 H CA -0.596 55.590 56.048 0.231 0.000 1.189 196 H CB 2.422 32.313 29.762 0.215 0.000 1.875 196 H HN 0.651 nan 8.280 nan 0.000 0.568 197 S N -0.146 115.847 115.700 0.489 0.000 2.579 197 S HA 0.616 5.086 4.470 -0.000 0.000 0.272 197 S C -1.393 173.450 174.600 0.406 0.000 1.141 197 S CA -0.806 57.647 58.200 0.421 0.000 0.843 197 S CB 2.261 65.735 63.200 0.457 0.000 1.122 197 S HN 0.647 nan 8.310 nan 0.000 0.468 198 Y N -1.072 119.311 120.300 0.138 0.000 2.833 198 Y HA 0.881 5.431 4.550 -0.000 0.000 0.319 198 Y C 0.721 176.601 175.900 -0.034 0.000 1.254 198 Y CA -0.483 57.633 58.100 0.027 0.000 1.138 198 Y CB 0.826 39.231 38.460 -0.092 0.000 1.352 198 Y HN 1.583 nan 8.280 nan 0.000 0.546 199 S N -2.254 113.419 115.700 -0.045 0.000 1.875 199 S HA -0.216 4.254 4.470 -0.000 0.000 0.246 199 S C -0.292 174.186 174.600 -0.203 0.000 1.388 199 S CA 0.113 58.224 58.200 -0.149 0.000 1.075 199 S CB -2.355 60.657 63.200 -0.314 0.000 1.379 199 S HN 1.029 nan 8.310 nan 0.000 0.641 200 Q N 0.800 120.417 119.800 -0.306 0.000 2.448 200 Q HA -0.114 4.226 4.340 -0.000 0.000 0.356 200 Q C -0.807 174.713 176.000 -0.800 0.000 1.430 200 Q CA 1.404 56.681 55.803 -0.877 0.000 1.011 200 Q CB -1.385 26.931 28.738 -0.702 0.000 1.203 200 Q HN 0.794 nan 8.270 nan 0.000 0.351 201 L N 0.931 121.897 121.223 -0.427 0.000 2.401 201 L HA 0.677 5.017 4.340 -0.000 0.000 0.266 201 L C -0.554 176.419 176.870 0.172 0.000 0.991 201 L CA -0.876 53.924 54.840 -0.066 0.000 0.818 201 L CB 1.806 43.803 42.059 -0.105 0.000 1.321 201 L HN 0.255 nan 8.230 nan 0.000 0.413 202 L N 4.153 125.492 121.223 0.194 0.000 2.298 202 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 202 L C -1.288 175.620 176.870 0.063 0.000 1.013 202 L CA -0.551 54.288 54.840 -0.003 0.000 0.824 202 L CB 1.064 43.068 42.059 -0.091 0.000 1.221 202 L HN 0.403 nan 8.230 nan 0.000 0.418 203 L N 5.046 126.297 121.223 0.046 0.000 2.341 203 L HA 0.585 4.924 4.340 -0.000 0.000 0.267 203 L C -0.567 176.391 176.870 0.146 0.000 1.009 203 L CA -0.633 54.207 54.840 -0.000 0.000 0.819 203 L CB 1.550 43.571 42.059 -0.063 0.000 1.323 203 L HN 0.549 nan 8.230 nan 0.000 0.425 204 Y N -0.360 119.934 120.300 -0.009 0.000 2.665 204 Y HA 0.813 5.363 4.550 -0.000 0.000 0.336 204 Y C -2.849 172.895 175.900 -0.261 0.000 1.085 204 Y CA -3.273 54.691 58.100 -0.226 0.000 1.096 204 Y CB 0.207 38.437 38.460 -0.385 0.000 1.301 204 Y HN 0.334 nan 8.280 nan 0.000 0.493 205 P HA 0.108 nan 4.420 nan 0.000 0.270 205 P C -1.389 175.666 177.300 -0.407 0.000 1.223 205 P CA 0.325 63.196 63.100 -0.383 0.000 0.785 205 P CB 0.367 31.581 31.700 -0.811 0.000 0.923 206 Y N -0.867 119.322 120.300 -0.185 0.000 2.496 206 Y HA 0.530 5.080 4.550 -0.000 0.000 0.331 206 Y C 1.666 177.475 175.900 -0.152 0.000 1.140 206 Y CA -0.062 57.920 58.100 -0.196 0.000 1.166 206 Y CB 1.140 39.391 38.460 -0.348 0.000 1.249 206 Y HN 0.439 nan 8.280 nan 0.000 0.479 207 G N -0.176 108.713 108.800 0.149 0.000 2.724 207 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.205 207 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.205 207 G C 0.895 175.866 174.900 0.118 0.000 1.112 207 G CA 0.249 45.420 45.100 0.118 0.000 0.793 207 G HN 0.736 nan 8.290 nan 0.000 0.526 208 Y N 0.518 120.862 120.300 0.073 0.000 2.511 208 Y HA 0.494 5.044 4.550 -0.000 0.000 0.279 208 Y C 0.564 176.439 175.900 -0.041 0.000 1.157 208 Y CA 0.216 58.319 58.100 0.005 0.000 1.300 208 Y CB -0.046 38.406 38.460 -0.012 0.000 1.052 208 Y HN 0.026 nan 8.280 nan 0.000 0.529 209 T N -0.438 113.815 114.554 -0.502 0.000 2.868 209 T HA 0.279 4.629 4.350 -0.000 0.000 0.306 209 T C 0.687 175.267 174.700 -0.201 0.000 1.224 209 T CA -0.015 61.849 62.100 -0.393 0.000 1.012 209 T CB 1.429 69.871 68.868 -0.709 0.000 1.221 209 T HN 0.226 nan 8.240 nan 0.000 0.499 210 T N 0.145 114.633 114.554 -0.111 0.000 3.113 210 T HA 0.161 4.511 4.350 -0.000 0.000 0.256 210 T C 0.829 175.512 174.700 -0.028 0.000 1.131 210 T CA 0.130 62.198 62.100 -0.053 0.000 1.074 210 T CB -0.140 68.707 68.868 -0.034 0.000 0.944 210 T HN 0.627 nan 8.240 nan 0.000 0.516 211 Q N 2.001 121.779 119.800 -0.038 0.000 2.311 211 Q HA 0.186 4.525 4.340 -0.000 0.000 0.272 211 Q C -0.777 175.292 176.000 0.115 0.000 1.012 211 Q CA -0.116 55.705 55.803 0.031 0.000 0.891 211 Q CB 0.453 29.201 28.738 0.018 0.000 1.201 211 Q HN 0.311 nan 8.270 nan 0.000 0.391 212 S N 4.429 120.164 115.700 0.058 0.000 2.565 212 S HA 0.247 4.716 4.470 -0.000 0.000 0.276 212 S C 0.410 175.009 174.600 -0.001 0.000 1.326 212 S CA -0.668 57.543 58.200 0.018 0.000 1.045 212 S CB 0.238 63.444 63.200 0.009 0.000 0.918 212 S HN 0.604 nan 8.310 nan 0.000 0.505 213 I N 0.681 121.153 120.570 -0.164 0.000 2.779 213 I HA 0.258 4.427 4.170 -0.000 0.000 0.285 213 I C -2.032 174.034 176.117 -0.086 0.000 1.134 213 I CA -1.916 59.244 61.300 -0.234 0.000 1.398 213 I CB -0.019 37.553 38.000 -0.713 0.000 1.404 213 I HN 0.343 nan 8.210 nan 0.000 0.587 214 P HA -0.114 nan 4.420 nan 0.000 0.220 214 P C 0.481 177.773 177.300 -0.012 0.000 1.148 214 P CA 1.235 64.348 63.100 0.021 0.000 0.803 214 P CB 0.036 31.771 31.700 0.058 0.000 0.782 215 D N -1.029 119.353 120.400 -0.031 0.000 2.319 215 D HA -0.032 4.608 4.640 -0.000 0.000 0.230 215 D C 1.731 177.926 176.300 -0.174 0.000 1.094 215 D CA 0.095 54.048 54.000 -0.079 0.000 0.856 215 D CB -0.003 40.765 40.800 -0.053 0.000 0.915 215 D HN 0.053 nan 8.370 nan 0.000 0.517 216 K N 0.966 121.263 120.400 -0.171 0.000 2.077 216 K HA -0.164 4.156 4.320 -0.000 0.000 0.213 216 K C 1.586 178.081 176.600 -0.176 0.000 1.051 216 K CA 1.264 57.437 56.287 -0.189 0.000 0.929 216 K CB -0.363 32.097 32.500 -0.067 0.000 0.715 216 K HN 0.063 nan 8.250 nan 0.000 0.451 217 T N 0.813 115.312 114.554 -0.091 0.000 2.708 217 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 217 T C 1.832 176.491 174.700 -0.069 0.000 1.037 217 T CA 1.803 63.871 62.100 -0.053 0.000 1.146 217 T CB -0.132 68.726 68.868 -0.017 0.000 0.865 217 T HN 0.481 nan 8.240 nan 0.000 0.435 218 E N 0.115 120.273 120.200 -0.070 0.000 2.047 218 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 218 E C 2.080 178.617 176.600 -0.105 0.000 0.987 218 E CA 0.802 57.179 56.400 -0.039 0.000 0.799 218 E CB -0.117 29.599 29.700 0.027 0.000 0.752 218 E HN 0.207 nan 8.360 nan 0.000 0.449 219 L N 1.944 123.033 121.223 -0.223 0.000 2.093 219 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 219 L C 2.226 178.862 176.870 -0.391 0.000 1.085 219 L CA 1.480 56.133 54.840 -0.313 0.000 0.755 219 L CB -0.840 40.810 42.059 -0.680 0.000 0.904 219 L HN 0.297 nan 8.230 nan 0.000 0.435 220 N N -0.768 117.659 118.700 -0.456 0.000 2.188 220 N HA -0.229 4.511 4.740 -0.000 0.000 0.184 220 N C 1.873 177.362 175.510 -0.034 0.000 1.018 220 N CA 0.952 53.913 53.050 -0.149 0.000 0.858 220 N CB 0.233 38.744 38.487 0.040 0.000 0.989 220 N HN 0.304 nan 8.380 nan 0.000 0.426 221 Q N 0.632 120.389 119.800 -0.072 0.000 2.123 221 Q HA 0.026 4.366 4.340 -0.000 0.000 0.199 221 Q C 2.000 177.906 176.000 -0.157 0.000 0.966 221 Q CA 0.927 56.688 55.803 -0.071 0.000 0.845 221 Q CB -0.110 28.608 28.738 -0.033 0.000 0.907 221 Q HN 0.176 nan 8.270 nan 0.000 0.439 222 V N 0.337 120.132 119.914 -0.197 0.000 2.358 222 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 222 V C 2.200 178.099 176.094 -0.324 0.000 1.047 222 V CA 1.578 63.707 62.300 -0.286 0.000 1.035 222 V CB -1.147 30.515 31.823 -0.268 0.000 0.658 222 V HN 0.457 nan 8.190 nan 0.000 0.452 223 A N 0.274 122.916 122.820 -0.296 0.000 1.902 223 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 223 A C 2.315 179.461 177.584 -0.730 0.000 1.181 223 A CA 2.338 54.099 52.037 -0.460 0.000 0.623 223 A CB -0.532 18.375 19.000 -0.156 0.000 0.818 223 A HN 0.563 nan 8.150 nan 0.000 0.443 224 K N -0.107 119.798 120.400 -0.825 0.000 2.044 224 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 224 K C 2.118 178.519 176.600 -0.331 0.000 1.049 224 K CA 1.982 57.860 56.287 -0.681 0.000 0.927 224 K CB -0.288 32.061 32.500 -0.253 0.000 0.713 224 K HN 0.396 nan 8.250 nan 0.000 0.443 225 S N 0.370 115.920 115.700 -0.249 0.000 2.402 225 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 225 S C 1.994 176.482 174.600 -0.187 0.000 1.021 225 S CA 1.000 59.099 58.200 -0.168 0.000 0.974 225 S CB -0.225 62.899 63.200 -0.127 0.000 0.800 225 S HN 0.545 nan 8.310 nan 0.000 0.484 226 A N 1.000 123.669 122.820 -0.251 0.000 1.873 226 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 226 A C 2.329 179.800 177.584 -0.190 0.000 1.186 226 A CA 1.267 53.171 52.037 -0.222 0.000 0.616 226 A CB -0.903 17.930 19.000 -0.279 0.000 0.823 226 A HN 0.328 nan 8.150 nan 0.000 0.442 227 V N -0.252 119.527 119.914 -0.225 0.000 2.407 227 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 227 V C 3.001 179.045 176.094 -0.083 0.000 1.055 227 V CA 1.961 64.174 62.300 -0.144 0.000 1.049 227 V CB -0.820 30.952 31.823 -0.086 0.000 0.662 227 V HN 0.615 nan 8.190 nan 0.000 0.455 228 A N -0.543 122.225 122.820 -0.087 0.000 1.929 228 A HA -0.008 4.311 4.320 -0.000 0.000 0.216 228 A C 2.389 179.932 177.584 -0.069 0.000 1.176 228 A CA 1.744 53.751 52.037 -0.049 0.000 0.628 228 A CB -0.643 18.330 19.000 -0.044 0.000 0.816 228 A HN 0.559 nan 8.150 nan 0.000 0.444 229 A N -0.011 122.748 122.820 -0.101 0.000 1.851 229 A HA -0.116 4.203 4.320 -0.000 0.000 0.216 229 A C 2.220 179.736 177.584 -0.115 0.000 1.195 229 A CA 1.592 53.561 52.037 -0.113 0.000 0.622 229 A CB -0.831 18.083 19.000 -0.143 0.000 0.831 229 A HN 0.616 nan 8.150 nan 0.000 0.444 230 L N -0.356 120.788 121.223 -0.130 0.000 1.990 230 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 230 L C 2.601 179.422 176.870 -0.082 0.000 1.072 230 L CA 2.536 57.297 54.840 -0.132 0.000 0.755 230 L CB -0.322 41.603 42.059 -0.223 0.000 0.889 230 L HN 0.533 nan 8.230 nan 0.000 0.432 231 K N -0.299 120.074 120.400 -0.046 0.000 2.113 231 K HA -0.237 4.082 4.320 -0.000 0.000 0.208 231 K C 2.157 178.743 176.600 -0.022 0.000 1.047 231 K CA 1.713 58.005 56.287 0.009 0.000 0.928 231 K CB -0.219 32.305 32.500 0.041 0.000 0.716 231 K HN 0.600 nan 8.250 nan 0.000 0.446 232 S N 0.650 116.317 115.700 -0.055 0.000 2.423 232 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 232 S C 1.914 176.438 174.600 -0.126 0.000 1.028 232 S CA 1.211 59.369 58.200 -0.070 0.000 1.000 232 S CB -0.473 62.685 63.200 -0.071 0.000 0.797 232 S HN 0.355 nan 8.310 nan 0.000 0.487 233 L N -1.324 119.766 121.223 -0.222 0.000 2.034 233 L HA 0.063 4.403 4.340 -0.000 0.000 0.203 233 L C 1.796 178.330 176.870 -0.560 0.000 1.074 233 L CA 1.402 55.944 54.840 -0.497 0.000 0.748 233 L CB -0.237 41.351 42.059 -0.784 0.000 0.905 233 L HN 0.358 nan 8.230 nan 0.000 0.439 234 Y N -1.308 119.011 120.300 0.031 0.000 2.527 234 Y HA 0.349 4.899 4.550 -0.000 0.000 0.247 234 Y C 1.376 177.302 175.900 0.044 0.000 1.138 234 Y CA -0.035 58.087 58.100 0.036 0.000 1.228 234 Y CB 0.451 38.933 38.460 0.037 0.000 1.252 234 Y HN 0.239 nan 8.280 nan 0.000 0.531 235 G N 0.388 109.265 108.800 0.128 0.000 2.143 235 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 235 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 235 G C 0.164 175.145 174.900 0.135 0.000 0.981 235 G CA 0.308 45.474 45.100 0.110 0.000 0.665 235 G HN 0.227 nan 8.290 nan 0.000 0.528 236 T N 2.004 116.663 114.554 0.175 0.000 2.784 236 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 236 T C 0.659 175.510 174.700 0.253 0.000 0.942 236 T CA 0.763 62.995 62.100 0.219 0.000 1.161 236 T CB 1.058 70.094 68.868 0.280 0.000 0.885 236 T HN 0.321 nan 8.240 nan 0.000 0.534 237 S N 3.068 118.906 115.700 0.230 0.000 2.499 237 S HA 0.482 4.951 4.470 -0.000 0.000 0.279 237 S C -0.822 173.967 174.600 0.314 0.000 1.219 237 S CA -0.605 57.736 58.200 0.236 0.000 1.062 237 S CB 0.324 63.607 63.200 0.138 0.000 0.978 237 S HN 0.535 nan 8.310 nan 0.000 0.489 238 Y N 1.426 121.787 120.300 0.102 0.000 2.485 238 Y HA 0.551 5.101 4.550 -0.000 0.000 0.345 238 Y C 0.076 176.051 175.900 0.124 0.000 0.998 238 Y CA -1.071 57.096 58.100 0.112 0.000 1.059 238 Y CB 1.349 39.889 38.460 0.134 0.000 1.234 238 Y HN 0.387 nan 8.280 nan 0.000 0.461 239 K N 2.186 122.693 120.400 0.179 0.000 2.156 239 K HA 0.514 4.834 4.320 -0.000 0.000 0.250 239 K C -1.490 175.215 176.600 0.175 0.000 0.955 239 K CA -0.657 55.688 56.287 0.097 0.000 0.855 239 K CB 1.065 33.544 32.500 -0.036 0.000 1.101 239 K HN 0.536 nan 8.250 nan 0.000 0.434 240 Y N -1.930 118.388 120.300 0.029 0.000 2.609 240 Y HA 0.883 5.432 4.550 -0.000 0.000 0.342 240 Y C 0.095 175.973 175.900 -0.037 0.000 1.058 240 Y CA -1.196 56.916 58.100 0.020 0.000 1.055 240 Y CB 1.695 40.211 38.460 0.093 0.000 1.292 240 Y HN 0.660 nan 8.280 nan 0.000 0.476 241 G N 0.257 109.031 108.800 -0.043 0.000 2.343 241 G HA2 0.410 4.369 3.960 -0.000 0.000 0.289 241 G HA3 0.410 4.369 3.960 -0.000 0.000 0.289 241 G C -1.363 172.965 174.900 -0.953 0.000 1.295 241 G CA -0.562 44.320 45.100 -0.362 0.000 0.869 241 G HN 1.274 nan 8.290 nan 0.000 0.522 242 S N -0.904 114.301 115.700 -0.826 0.000 2.603 242 S HA 0.483 4.953 4.470 -0.000 0.000 0.268 242 S C 1.610 175.976 174.600 -0.390 0.000 1.317 242 S CA 0.047 57.812 58.200 -0.724 0.000 1.012 242 S CB 1.037 64.022 63.200 -0.359 0.000 0.926 242 S HN 0.673 nan 8.310 nan 0.000 0.539 243 I N 1.099 121.509 120.570 -0.268 0.000 2.163 243 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 243 I C 2.367 178.417 176.117 -0.111 0.000 1.085 243 I CA 1.459 62.665 61.300 -0.156 0.000 1.347 243 I CB -0.335 37.635 38.000 -0.051 0.000 1.044 243 I HN 0.711 nan 8.210 nan 0.000 0.408 244 I N 0.067 120.594 120.570 -0.071 0.000 2.394 244 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 244 I C 2.226 178.308 176.117 -0.059 0.000 1.136 244 I CA 1.424 62.706 61.300 -0.030 0.000 1.425 244 I CB 0.007 37.998 38.000 -0.015 0.000 1.079 244 I HN 0.233 nan 8.210 nan 0.000 0.425 245 T N -0.628 113.864 114.554 -0.103 0.000 2.978 245 T HA -0.049 4.301 4.350 -0.000 0.000 0.262 245 T C 1.536 176.162 174.700 -0.124 0.000 1.063 245 T CA 1.692 63.731 62.100 -0.102 0.000 1.140 245 T CB -0.096 68.705 68.868 -0.111 0.000 0.886 245 T HN 0.502 nan 8.240 nan 0.000 0.470 246 T N -1.020 113.433 114.554 -0.168 0.000 3.010 246 T HA 0.434 4.784 4.350 -0.000 0.000 0.257 246 T C 1.573 176.141 174.700 -0.219 0.000 1.020 246 T CA -0.161 61.831 62.100 -0.181 0.000 0.938 246 T CB 0.071 68.823 68.868 -0.194 0.000 1.049 246 T HN 0.299 nan 8.240 nan 0.000 0.522 247 I N -0.728 119.674 120.570 -0.280 0.000 3.809 247 I HA 0.384 4.554 4.170 -0.000 0.000 0.245 247 I C -0.265 175.577 176.117 -0.459 0.000 1.119 247 I CA -0.628 60.361 61.300 -0.517 0.000 1.597 247 I CB 0.734 38.227 38.000 -0.845 0.000 1.605 247 I HN 0.216 nan 8.210 nan 0.000 0.441 248 Y N -0.133 120.135 120.300 -0.053 0.000 2.810 248 Y HA 0.372 4.921 4.550 -0.000 0.000 0.355 248 Y C -0.700 175.185 175.900 -0.025 0.000 1.211 248 Y CA -2.170 55.908 58.100 -0.037 0.000 1.112 248 Y CB -0.086 38.356 38.460 -0.030 0.000 1.383 248 Y HN 0.121 nan 8.280 nan 0.000 0.458 249 Q N 1.640 121.582 119.800 0.236 0.000 2.364 249 Q HA 0.630 4.970 4.340 -0.000 0.000 0.267 249 Q C -0.960 175.128 176.000 0.147 0.000 0.999 249 Q CA 0.512 56.398 55.803 0.138 0.000 0.886 249 Q CB 0.670 29.447 28.738 0.065 0.000 1.243 249 Q HN 1.103 nan 8.270 nan 0.000 0.415 250 A N 2.816 125.724 122.820 0.147 0.000 2.491 250 A HA 0.524 4.843 4.320 -0.000 0.000 0.293 250 A C -1.133 176.545 177.584 0.156 0.000 1.047 250 A CA -0.430 51.685 52.037 0.130 0.000 0.735 250 A CB 1.453 20.582 19.000 0.215 0.000 1.281 250 A HN 0.773 nan 8.150 nan 0.000 0.398 251 S N 0.953 116.721 115.700 0.113 0.000 2.578 251 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 251 S C 0.788 175.459 174.600 0.118 0.000 1.091 251 S CA 0.170 58.444 58.200 0.123 0.000 1.032 251 S CB 1.513 64.726 63.200 0.022 0.000 1.064 251 S HN 2.686 nan 8.310 nan 0.000 0.508 252 G N 0.698 109.595 108.800 0.161 0.000 2.160 252 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.244 252 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.244 252 G C 0.450 175.579 174.900 0.383 0.000 1.022 252 G CA -0.203 45.075 45.100 0.297 0.000 0.741 252 G HN 1.381 nan 8.290 nan 0.000 0.508 253 G N -0.241 108.718 108.800 0.265 0.000 2.444 253 G HA2 0.604 4.563 3.960 -0.000 0.000 0.268 253 G HA3 0.604 4.563 3.960 -0.000 0.000 0.268 253 G C 1.220 176.055 174.900 -0.109 0.000 1.203 253 G CA 0.811 45.997 45.100 0.143 0.000 0.835 253 G HN 1.300 nan 8.290 nan 0.000 0.543 254 S N 2.037 117.398 115.700 -0.565 0.000 2.370 254 S HA -0.180 4.289 4.470 -0.000 0.000 0.226 254 S C 2.151 176.461 174.600 -0.483 0.000 1.033 254 S CA 1.190 58.703 58.200 -1.145 0.000 1.011 254 S CB -0.252 62.231 63.200 -1.194 0.000 0.852 254 S HN 0.319 nan 8.310 nan 0.000 0.457 255 I N 2.980 123.470 120.570 -0.134 0.000 2.394 255 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 255 I C 1.861 177.972 176.117 -0.011 0.000 1.136 255 I CA 1.050 62.327 61.300 -0.039 0.000 1.425 255 I CB -0.626 37.439 38.000 0.109 0.000 1.079 255 I HN 0.191 nan 8.210 nan 0.000 0.425 256 D N -1.082 119.385 120.400 0.110 0.000 2.117 256 D HA -0.237 4.403 4.640 -0.000 0.000 0.198 256 D C 1.825 178.285 176.300 0.267 0.000 0.982 256 D CA 0.900 55.090 54.000 0.317 0.000 0.828 256 D CB -0.422 40.684 40.800 0.510 0.000 0.967 256 D HN 0.445 nan 8.370 nan 0.000 0.464 257 W N 2.075 123.370 121.300 -0.008 0.000 2.355 257 W HA -0.234 4.426 4.660 -0.000 0.000 0.309 257 W C 2.582 179.003 176.519 -0.164 0.000 1.206 257 W CA 2.766 60.087 57.345 -0.039 0.000 1.284 257 W CB -0.506 28.963 29.460 0.014 0.000 1.145 257 W HN 0.020 nan 8.180 nan 0.000 0.502 258 S N -0.643 114.751 115.700 -0.510 0.000 2.353 258 S HA -0.369 4.101 4.470 -0.000 0.000 0.222 258 S C 1.934 176.218 174.600 -0.527 0.000 1.035 258 S CA 1.472 59.142 58.200 -0.883 0.000 1.025 258 S CB -1.721 60.779 63.200 -1.166 0.000 0.902 258 S HN 0.482 nan 8.310 nan 0.000 0.440 259 Y N 3.351 123.437 120.300 -0.356 0.000 2.165 259 Y HA -0.105 4.445 4.550 -0.000 0.000 0.286 259 Y C 2.075 177.853 175.900 -0.204 0.000 1.155 259 Y CA 1.932 59.885 58.100 -0.245 0.000 1.164 259 Y CB -0.656 37.677 38.460 -0.212 0.000 0.978 259 Y HN 0.242 nan 8.280 nan 0.000 0.513 260 N N -0.120 118.515 118.700 -0.108 0.000 2.453 260 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 260 N C 1.315 176.632 175.510 -0.322 0.000 1.041 260 N CA 0.831 53.802 53.050 -0.132 0.000 0.900 260 N CB -0.208 38.299 38.487 0.034 0.000 0.961 260 N HN 0.466 nan 8.380 nan 0.000 0.443 261 Q N -0.714 118.771 119.800 -0.524 0.000 2.451 261 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 261 Q C 1.039 176.826 176.000 -0.355 0.000 0.947 261 Q CA 0.477 55.974 55.803 -0.510 0.000 0.937 261 Q CB 0.219 28.478 28.738 -0.799 0.000 1.025 261 Q HN 0.447 nan 8.270 nan 0.000 0.511 262 G N 0.774 109.330 108.800 -0.407 0.000 2.179 262 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.220 262 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.220 262 G C 0.209 174.925 174.900 -0.306 0.000 0.990 262 G CA -0.198 44.682 45.100 -0.366 0.000 0.646 262 G HN 0.326 nan 8.290 nan 0.000 0.517 263 I N 2.016 122.425 120.570 -0.269 0.000 2.372 263 I HA 0.121 4.290 4.170 -0.000 0.000 0.298 263 I C 1.765 177.816 176.117 -0.110 0.000 1.137 263 I CA 0.001 61.253 61.300 -0.081 0.000 1.314 263 I CB 0.939 38.948 38.000 0.015 0.000 1.444 263 I HN 0.166 nan 8.210 nan 0.000 0.541 264 K N 5.330 125.626 120.400 -0.173 0.000 2.001 264 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 264 K C 0.160 176.640 176.600 -0.201 0.000 1.050 264 K CA 1.702 57.834 56.287 -0.258 0.000 0.934 264 K CB -0.009 32.186 32.500 -0.508 0.000 0.718 264 K HN 0.421 nan 8.250 nan 0.000 0.443 265 Y N 1.475 121.859 120.300 0.141 0.000 2.570 265 Y HA 0.118 4.668 4.550 -0.000 0.000 0.336 265 Y C -0.340 175.655 175.900 0.158 0.000 1.284 265 Y CA -0.246 57.946 58.100 0.153 0.000 1.761 265 Y CB 0.273 38.942 38.460 0.347 0.000 1.724 265 Y HN -0.127 nan 8.280 nan 0.000 0.455 266 S N 3.620 119.293 115.700 -0.045 0.000 2.474 266 S HA 0.670 5.140 4.470 -0.000 0.000 0.321 266 S C -0.830 173.645 174.600 -0.209 0.000 1.080 266 S CA -0.562 57.676 58.200 0.063 0.000 1.106 266 S CB 0.293 63.522 63.200 0.048 0.000 0.984 266 S HN 0.323 nan 8.310 nan 0.000 0.464 267 F N 0.552 120.681 119.950 0.298 0.000 2.613 267 F HA 0.581 5.108 4.527 -0.000 0.000 0.314 267 F C 0.397 176.346 175.800 0.248 0.000 1.075 267 F CA -0.698 57.424 58.000 0.204 0.000 0.945 267 F CB 2.242 41.313 39.000 0.118 0.000 1.310 267 F HN 0.216 nan 8.300 nan 0.000 0.467 268 T N 1.694 116.467 114.554 0.365 0.000 2.886 268 T HA 0.554 4.903 4.350 -0.000 0.000 0.292 268 T C -1.415 173.434 174.700 0.249 0.000 1.012 268 T CA -0.505 61.812 62.100 0.361 0.000 0.982 268 T CB 0.813 69.851 68.868 0.284 0.000 1.018 268 T HN 0.201 nan 8.240 nan 0.000 0.451 269 F N 2.370 122.509 119.950 0.315 0.000 2.427 269 F HA 0.396 4.923 4.527 -0.000 0.000 0.346 269 F C 0.807 176.786 175.800 0.300 0.000 1.120 269 F CA -0.873 57.314 58.000 0.312 0.000 1.033 269 F CB 1.346 40.517 39.000 0.286 0.000 1.126 269 F HN 0.312 nan 8.300 nan 0.000 0.462 270 E N 4.744 125.180 120.200 0.394 0.000 2.073 270 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 270 E C -0.323 176.426 176.600 0.248 0.000 0.917 270 E CA -0.531 56.022 56.400 0.254 0.000 0.757 270 E CB 1.540 31.269 29.700 0.048 0.000 1.111 270 E HN 0.340 nan 8.360 nan 0.000 0.410 271 L N 1.634 123.048 121.223 0.319 0.000 2.553 271 L HA 0.205 4.544 4.340 -0.000 0.000 0.185 271 L C 1.402 178.394 176.870 0.203 0.000 1.137 271 L CA 0.049 55.080 54.840 0.319 0.000 0.919 271 L CB -0.249 41.988 42.059 0.296 0.000 1.560 271 L HN 0.325 nan 8.230 nan 0.000 0.515 272 R N 0.251 120.882 120.500 0.218 0.000 2.738 272 R HA 0.125 4.465 4.340 -0.000 0.000 0.268 272 R C -0.588 175.820 176.300 0.181 0.000 1.062 272 R CA -0.334 55.867 56.100 0.168 0.000 1.158 272 R CB 0.202 30.599 30.300 0.160 0.000 1.046 272 R HN 0.685 nan 8.270 nan 0.000 0.493 273 D N -0.867 119.604 120.400 0.119 0.000 2.443 273 D HA 0.050 4.690 4.640 -0.000 0.000 0.249 273 D C 0.572 176.953 176.300 0.134 0.000 1.218 273 D CA -0.355 53.697 54.000 0.088 0.000 1.108 273 D CB -0.239 40.596 40.800 0.057 0.000 1.197 273 D HN 0.479 nan 8.370 nan 0.000 0.600 274 T N -5.100 109.499 114.554 0.075 0.000 3.215 274 T HA 0.575 4.925 4.350 -0.000 0.000 0.271 274 T C 1.055 175.822 174.700 0.111 0.000 1.012 274 T CA 0.099 62.280 62.100 0.134 0.000 0.899 274 T CB -0.115 68.777 68.868 0.039 0.000 1.089 274 T HN 0.880 nan 8.240 nan 0.000 0.552 275 G N 1.501 110.232 108.800 -0.115 0.000 2.551 275 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.186 275 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.186 275 G C 1.100 175.818 174.900 -0.304 0.000 1.002 275 G CA 0.063 45.019 45.100 -0.240 0.000 0.723 275 G HN 0.306 nan 8.290 nan 0.000 0.481 276 R N 0.034 120.362 120.500 -0.287 0.000 2.083 276 R HA -0.012 4.327 4.340 -0.000 0.000 0.237 276 R C 1.743 177.704 176.300 -0.565 0.000 1.137 276 R CA 2.362 58.207 56.100 -0.425 0.000 0.951 276 R CB -0.402 29.616 30.300 -0.472 0.000 0.851 276 R HN 0.539 nan 8.270 nan 0.000 0.434 277 Y N -1.941 118.216 120.300 -0.238 0.000 2.526 277 Y HA 0.257 4.806 4.550 -0.000 0.000 0.265 277 Y C 1.637 177.297 175.900 -0.400 0.000 1.092 277 Y CA 0.401 58.360 58.100 -0.235 0.000 1.277 277 Y CB -0.053 38.320 38.460 -0.144 0.000 1.228 277 Y HN 0.347 nan 8.280 nan 0.000 0.507 278 G N 1.264 109.719 108.800 -0.576 0.000 2.602 278 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.310 278 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.310 278 G C 0.846 175.354 174.900 -0.653 0.000 1.183 278 G CA 0.913 45.205 45.100 -1.345 0.000 0.979 278 G HN 0.188 nan 8.290 nan 0.000 0.545 279 F N 0.604 120.465 119.950 -0.147 0.000 2.407 279 F HA 0.251 4.777 4.527 -0.000 0.000 0.299 279 F C 1.975 177.710 175.800 -0.109 0.000 1.097 279 F CA 0.924 58.913 58.000 -0.018 0.000 1.422 279 F CB -0.310 38.682 39.000 -0.013 0.000 1.067 279 F HN 0.106 nan 8.300 nan 0.000 0.539 280 L N 0.802 122.033 121.223 0.013 0.000 2.934 280 L HA 0.171 4.511 4.340 -0.000 0.000 0.233 280 L C 0.161 177.001 176.870 -0.050 0.000 1.358 280 L CA 0.130 54.929 54.840 -0.068 0.000 1.233 280 L CB -0.848 41.173 42.059 -0.063 0.000 1.594 280 L HN 0.038 nan 8.230 nan 0.000 0.439 281 L N 2.141 123.377 121.223 0.022 0.000 2.455 281 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 281 L C -1.730 175.136 176.870 -0.006 0.000 1.174 281 L CA -1.357 53.486 54.840 0.006 0.000 0.869 281 L CB 1.079 43.227 42.059 0.149 0.000 1.130 281 L HN 0.177 nan 8.230 nan 0.000 0.474 282 P HA -0.000 nan 4.420 nan 0.000 0.269 282 P C 0.059 177.354 177.300 -0.008 0.000 1.209 282 P CA -0.039 62.956 63.100 -0.176 0.000 0.776 282 P CB 0.828 32.316 31.700 -0.353 0.000 0.876 283 A N 2.651 125.490 122.820 0.032 0.000 2.024 283 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 283 A C 2.045 179.547 177.584 -0.136 0.000 1.164 283 A CA 2.096 54.059 52.037 -0.122 0.000 0.643 283 A CB -1.589 17.351 19.000 -0.100 0.000 0.806 283 A HN 0.613 nan 8.150 nan 0.000 0.451 284 S N -0.784 114.860 115.700 -0.094 0.000 2.500 284 S HA -0.159 4.311 4.470 -0.000 0.000 0.239 284 S C 1.457 176.000 174.600 -0.096 0.000 0.989 284 S CA 1.280 59.428 58.200 -0.087 0.000 0.951 284 S CB -0.322 62.833 63.200 -0.074 0.000 0.759 284 S HN 0.723 nan 8.310 nan 0.000 0.523 285 Q N -0.195 119.550 119.800 -0.092 0.000 2.282 285 Q HA 0.385 4.724 4.340 -0.000 0.000 0.206 285 Q C 1.466 177.416 176.000 -0.083 0.000 0.878 285 Q CA -0.159 55.597 55.803 -0.080 0.000 0.944 285 Q CB -0.008 28.707 28.738 -0.039 0.000 1.100 285 Q HN 0.582 nan 8.270 nan 0.000 0.509 286 I N 0.595 121.093 120.570 -0.121 0.000 2.113 286 I HA -0.317 3.853 4.170 -0.000 0.000 0.238 286 I C 2.120 178.128 176.117 -0.181 0.000 1.070 286 I CA 1.503 62.715 61.300 -0.147 0.000 1.332 286 I CB -0.161 37.706 38.000 -0.222 0.000 1.044 286 I HN 0.245 nan 8.210 nan 0.000 0.402 287 I N 0.590 121.063 120.570 -0.162 0.000 2.179 287 I HA -0.185 3.984 4.170 -0.000 0.000 0.242 287 I C -0.421 175.546 176.117 -0.250 0.000 1.088 287 I CA 1.597 62.757 61.300 -0.234 0.000 1.357 287 I CB -1.685 36.290 38.000 -0.042 0.000 1.051 287 I HN 0.138 nan 8.210 nan 0.000 0.409 288 P HA -0.113 nan 4.420 nan 0.000 0.218 288 P C 1.615 178.924 177.300 0.015 0.000 1.149 288 P CA 1.479 64.544 63.100 -0.060 0.000 0.817 288 P CB -0.047 31.472 31.700 -0.301 0.000 0.785 289 T N -0.605 113.913 114.554 -0.060 0.000 2.701 289 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 289 T C 1.903 176.539 174.700 -0.106 0.000 1.040 289 T CA 1.675 63.767 62.100 -0.013 0.000 1.147 289 T CB -1.010 67.862 68.868 0.006 0.000 0.865 289 T HN 0.014 nan 8.240 nan 0.000 0.426 290 A N 1.351 123.983 122.820 -0.315 0.000 1.908 290 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 290 A C 2.283 179.477 177.584 -0.651 0.000 1.181 290 A CA 1.764 53.477 52.037 -0.539 0.000 0.627 290 A CB -0.739 17.651 19.000 -1.016 0.000 0.818 290 A HN 0.567 nan 8.150 nan 0.000 0.445 291 Q N -0.440 118.949 119.800 -0.686 0.000 2.030 291 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 291 Q C 2.190 178.196 176.000 0.011 0.000 0.986 291 Q CA 1.871 57.489 55.803 -0.308 0.000 0.843 291 Q CB -0.323 28.399 28.738 -0.026 0.000 0.904 291 Q HN 0.966 nan 8.270 nan 0.000 0.420 292 E N -0.176 120.039 120.200 0.025 0.000 2.110 292 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 292 E C 1.908 178.504 176.600 -0.007 0.000 0.988 292 E CA 1.608 58.017 56.400 0.016 0.000 0.804 292 E CB -0.384 29.361 29.700 0.074 0.000 0.745 292 E HN 0.105 nan 8.360 nan 0.000 0.458 293 T N 0.259 114.824 114.554 0.019 0.000 2.867 293 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 293 T C 1.175 175.900 174.700 0.041 0.000 1.057 293 T CA 1.183 63.260 62.100 -0.038 0.000 1.136 293 T CB -0.579 68.273 68.868 -0.027 0.000 0.874 293 T HN 0.526 nan 8.240 nan 0.000 0.466 294 W N 1.107 122.393 121.300 -0.023 0.000 2.318 294 W HA -0.212 4.448 4.660 -0.001 0.000 0.313 294 W C 1.371 177.808 176.519 -0.137 0.000 1.221 294 W CA 0.786 58.045 57.345 -0.142 0.000 1.266 294 W CB -0.449 28.991 29.460 -0.033 0.000 1.150 294 W HN 0.266 nan 8.180 nan 0.000 0.496 295 L N 1.560 122.600 121.223 -0.304 0.000 2.046 295 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 295 L C 2.977 179.645 176.870 -0.338 0.000 1.077 295 L CA 2.370 56.974 54.840 -0.393 0.000 0.747 295 L CB -1.749 40.194 42.059 -0.194 0.000 0.896 295 L HN 0.101 nan 8.230 nan 0.000 0.432 296 G N -1.069 107.593 108.800 -0.229 0.000 2.421 296 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 296 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 296 G C 1.657 176.488 174.900 -0.114 0.000 1.171 296 G CA 0.938 45.962 45.100 -0.128 0.000 0.775 296 G HN 0.233 nan 8.290 nan 0.000 0.543 297 V N 0.796 120.576 119.914 -0.223 0.000 2.343 297 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 297 V C 2.703 178.637 176.094 -0.266 0.000 1.051 297 V CA 1.349 63.550 62.300 -0.165 0.000 1.036 297 V CB -0.358 31.402 31.823 -0.105 0.000 0.654 297 V HN 0.347 nan 8.190 nan 0.000 0.451 298 L N -0.251 120.637 121.223 -0.558 0.000 2.042 298 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 298 L C 2.553 179.233 176.870 -0.315 0.000 1.076 298 L CA 2.310 56.800 54.840 -0.583 0.000 0.749 298 L CB -0.628 40.866 42.059 -0.942 0.000 0.893 298 L HN 0.417 nan 8.230 nan 0.000 0.432 299 T N 0.405 114.791 114.554 -0.279 0.000 2.684 299 T HA -0.217 4.132 4.350 -0.000 0.000 0.267 299 T C 1.847 176.454 174.700 -0.156 0.000 1.036 299 T CA 1.790 63.775 62.100 -0.191 0.000 1.148 299 T CB -0.243 68.514 68.868 -0.185 0.000 0.863 299 T HN 0.300 nan 8.240 nan 0.000 0.436 300 I N 0.416 120.887 120.570 -0.166 0.000 2.315 300 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 300 I C 2.517 178.564 176.117 -0.117 0.000 1.117 300 I CA 1.130 62.334 61.300 -0.160 0.000 1.404 300 I CB -0.372 37.535 38.000 -0.155 0.000 1.071 300 I HN 0.251 nan 8.210 nan 0.000 0.419 301 M N 0.110 119.654 119.600 -0.094 0.000 2.099 301 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 301 M C 2.205 178.445 176.300 -0.099 0.000 1.067 301 M CA 1.852 57.106 55.300 -0.077 0.000 1.124 301 M CB -0.468 32.088 32.600 -0.074 0.000 1.353 301 M HN 0.155 nan 8.290 nan 0.000 0.410 302 E N -0.689 119.449 120.200 -0.105 0.000 2.097 302 E HA -0.276 4.073 4.350 -0.000 0.000 0.196 302 E C 1.846 178.390 176.600 -0.094 0.000 1.000 302 E CA 1.667 58.011 56.400 -0.094 0.000 0.804 302 E CB -0.299 29.346 29.700 -0.091 0.000 0.740 302 E HN 0.539 nan 8.360 nan 0.000 0.454 303 H N -0.061 118.895 119.070 -0.189 0.000 2.321 303 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 303 H C 2.087 177.240 175.328 -0.292 0.000 1.087 303 H CA 2.093 58.012 56.048 -0.214 0.000 1.319 303 H CB -0.025 29.591 29.762 -0.243 0.000 1.379 303 H HN 0.009 nan 8.280 nan 0.000 0.501 304 T N -0.621 113.761 114.554 -0.287 0.000 2.665 304 T HA -0.195 4.154 4.350 -0.000 0.000 0.268 304 T C 2.071 176.723 174.700 -0.080 0.000 1.035 304 T CA 1.482 63.397 62.100 -0.308 0.000 1.151 304 T CB -0.596 68.163 68.868 -0.180 0.000 0.862 304 T HN 0.201 nan 8.240 nan 0.000 0.438 305 V N 1.681 121.545 119.914 -0.083 0.000 2.788 305 V HA -0.016 4.104 4.120 -0.000 0.000 0.251 305 V C 1.734 177.785 176.094 -0.072 0.000 1.068 305 V CA 1.253 63.520 62.300 -0.055 0.000 1.090 305 V CB -0.392 31.393 31.823 -0.064 0.000 0.710 305 V HN 0.390 nan 8.190 nan 0.000 0.467 306 N N 0.700 119.325 118.700 -0.126 0.000 2.463 306 N HA 0.064 4.804 4.740 -0.000 0.000 0.181 306 N C 0.484 175.889 175.510 -0.175 0.000 1.078 306 N CA 0.377 53.333 53.050 -0.155 0.000 0.902 306 N CB -0.034 38.328 38.487 -0.207 0.000 0.970 306 N HN 0.607 nan 8.380 nan 0.000 0.451 307 N N 0.000 118.613 118.700 -0.146 0.000 1.763 307 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 307 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 307 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667