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 3pvt_1_A DATA FIRST_RESID -1 DATA SEQUENCE MRSTQEERFE QRIAQETAIE PQDWMPDAYR KTLIRQIGQH AHSEIVGMLP DATA SEQUENCE EGNWITRAPT LRRKAILLAK VQDEAGHGLY LYSAAETLGC AREDIYQKML DATA SEQUENCE DGRMKYSSIF NYPTLSWADI GVIGWLVDGA AIVNQVALCR TSYGPYARAM DATA SEQUENCE VKICKEESFH QRQGFEACMA LAQGSEAQKQ MLQDAINRFW WPALMMFGPN DATA SEQUENCE DDNSPNSARS LTWKIKRFTN DELRQRFVDN TVPQVEMLGM TVPDPDLHFD DATA SEQUENCE TESGHYRFGE IDWQEFNEVI NGRGICNQER LDAKRKAWEE GTWVREAALA DATA SEQUENCE HAQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.308 176.300 0.013 0.000 1.140 -1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 -1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 0 R N 0.932 121.444 120.500 0.020 0.000 2.756 0 R HA 0.271 4.611 4.340 0.001 0.000 0.264 0 R C 0.842 177.135 176.300 -0.013 0.000 1.026 0 R CA 0.196 56.309 56.100 0.022 0.000 1.121 0 R CB 0.496 30.821 30.300 0.041 0.000 0.999 0 R HN 0.775 nan 8.270 nan 0.000 0.449 1 S N 0.661 116.338 115.700 -0.039 0.000 2.589 1 S HA -0.007 4.463 4.470 0.001 0.000 0.265 1 S C 1.131 175.656 174.600 -0.126 0.000 1.342 1 S CA -0.466 57.679 58.200 -0.092 0.000 1.005 1 S CB 1.264 64.380 63.200 -0.140 0.000 0.909 1 S HN 0.562 nan 8.310 nan 0.000 0.555 2 T N 1.427 115.896 114.554 -0.142 0.000 2.788 2 T HA -0.107 4.244 4.350 0.001 0.000 0.268 2 T C 1.985 176.548 174.700 -0.229 0.000 1.044 2 T CA 1.380 63.395 62.100 -0.141 0.000 1.139 2 T CB -0.354 68.445 68.868 -0.115 0.000 0.867 2 T HN 0.558 nan 8.240 nan 0.000 0.454 3 Q N 0.976 120.526 119.800 -0.416 0.000 2.061 3 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 3 Q C 2.312 177.857 176.000 -0.757 0.000 0.984 3 Q CA 1.527 56.853 55.803 -0.794 0.000 0.846 3 Q CB -0.274 27.584 28.738 -1.467 0.000 0.902 3 Q HN 0.656 nan 8.270 nan 0.000 0.421 4 E N 0.301 120.179 120.200 -0.536 0.000 2.072 4 E HA -0.205 4.146 4.350 0.001 0.000 0.191 4 E C 1.935 178.595 176.600 0.101 0.000 0.985 4 E CA 1.072 57.417 56.400 -0.091 0.000 0.801 4 E CB 0.034 29.753 29.700 0.033 0.000 0.750 4 E HN 0.204 nan 8.360 nan 0.000 0.452 5 E N 1.199 121.407 120.200 0.013 0.000 2.047 5 E HA -0.187 4.163 4.350 0.001 0.000 0.191 5 E C 1.971 178.609 176.600 0.065 0.000 0.987 5 E CA 1.287 57.717 56.400 0.050 0.000 0.799 5 E CB -0.052 29.652 29.700 0.006 0.000 0.752 5 E HN 0.071 nan 8.360 nan 0.000 0.449 6 R N -0.987 119.528 120.500 0.026 0.000 2.091 6 R HA -0.166 4.175 4.340 0.001 0.000 0.238 6 R C 2.279 178.646 176.300 0.111 0.000 1.136 6 R CA 1.557 57.681 56.100 0.040 0.000 0.959 6 R CB -0.618 29.684 30.300 0.004 0.000 0.856 6 R HN 0.305 nan 8.270 nan 0.000 0.437 7 F N 2.082 122.064 119.950 0.054 0.000 2.069 7 F HA -0.211 4.317 4.527 0.001 0.000 0.298 7 F C 2.150 177.998 175.800 0.080 0.000 1.113 7 F CA 1.800 59.865 58.000 0.109 0.000 1.214 7 F CB -0.109 39.053 39.000 0.270 0.000 0.978 7 F HN 0.048 nan 8.300 nan 0.000 0.474 8 E N 0.262 120.605 120.200 0.238 0.000 2.118 8 E HA -0.266 4.085 4.350 0.001 0.000 0.195 8 E C 2.136 178.743 176.600 0.011 0.000 0.992 8 E CA 1.577 58.065 56.400 0.146 0.000 0.804 8 E CB -0.639 29.188 29.700 0.211 0.000 0.741 8 E HN 0.648 nan 8.360 nan 0.000 0.458 9 Q N 0.213 120.018 119.800 0.007 0.000 2.119 9 Q HA -0.059 4.281 4.340 0.001 0.000 0.201 9 Q C 2.321 178.283 176.000 -0.064 0.000 0.972 9 Q CA 0.898 56.690 55.803 -0.018 0.000 0.847 9 Q CB -0.084 28.653 28.738 -0.003 0.000 0.903 9 Q HN 0.181 nan 8.270 nan 0.000 0.433 10 R N 0.190 120.620 120.500 -0.117 0.000 2.083 10 R HA -0.143 4.197 4.340 0.001 0.000 0.237 10 R C 2.232 178.416 176.300 -0.194 0.000 1.137 10 R CA 1.165 57.169 56.100 -0.160 0.000 0.951 10 R CB -0.266 29.906 30.300 -0.213 0.000 0.851 10 R HN 0.233 nan 8.270 nan 0.000 0.434 11 I N 0.782 121.175 120.570 -0.294 0.000 2.163 11 I HA -0.243 3.928 4.170 0.001 0.000 0.243 11 I C 2.546 178.619 176.117 -0.073 0.000 1.085 11 I CA 1.503 62.684 61.300 -0.199 0.000 1.347 11 I CB -1.486 36.409 38.000 -0.175 0.000 1.044 11 I HN 0.171 nan 8.210 nan 0.000 0.408 12 A N 0.940 123.730 122.820 -0.050 0.000 1.940 12 A HA -0.220 4.100 4.320 0.001 0.000 0.219 12 A C 2.086 179.655 177.584 -0.025 0.000 1.176 12 A CA 1.724 53.748 52.037 -0.022 0.000 0.631 12 A CB -0.771 18.224 19.000 -0.009 0.000 0.814 12 A HN 0.723 nan 8.150 nan 0.000 0.446 13 Q N -1.181 118.598 119.800 -0.035 0.000 2.365 13 Q HA 0.080 4.420 4.340 0.001 0.000 0.203 13 Q C -0.613 175.371 176.000 -0.027 0.000 0.929 13 Q CA 0.534 56.321 55.803 -0.027 0.000 0.948 13 Q CB -0.031 28.691 28.738 -0.026 0.000 1.043 13 Q HN 0.544 nan 8.270 nan 0.000 0.505 14 E N 0.209 120.391 120.200 -0.031 0.000 2.513 14 E HA -0.129 4.221 4.350 0.001 0.000 0.257 14 E C -0.969 175.617 176.600 -0.023 0.000 1.098 14 E CA 1.066 57.453 56.400 -0.022 0.000 0.752 14 E CB -2.337 27.356 29.700 -0.011 0.000 1.324 14 E HN 0.356 nan 8.360 nan 0.000 0.403 15 T N 0.857 115.387 114.554 -0.040 0.000 2.723 15 T HA 0.419 4.770 4.350 0.001 0.000 0.297 15 T C 0.467 175.147 174.700 -0.032 0.000 0.925 15 T CA 0.346 62.425 62.100 -0.035 0.000 1.030 15 T CB 0.886 69.730 68.868 -0.042 0.000 0.905 15 T HN 0.359 nan 8.240 nan 0.000 0.502 16 A N 5.334 128.147 122.820 -0.011 0.000 2.567 16 A HA 0.266 4.586 4.320 0.001 0.000 0.240 16 A C 0.581 178.180 177.584 0.024 0.000 1.053 16 A CA -0.321 51.722 52.037 0.009 0.000 0.755 16 A CB -0.191 18.803 19.000 -0.010 0.000 0.978 16 A HN 0.710 nan 8.150 nan 0.000 0.507 17 I N 2.733 123.360 120.570 0.095 0.000 2.496 17 I HA 0.227 4.398 4.170 0.001 0.000 0.285 17 I C 0.584 176.783 176.117 0.137 0.000 1.080 17 I CA 0.153 61.566 61.300 0.188 0.000 1.404 17 I CB 0.271 38.497 38.000 0.376 0.000 1.403 17 I HN 0.614 nan 8.210 nan 0.000 0.539 18 E N 7.622 127.896 120.200 0.122 0.000 2.249 18 E HA 0.388 4.739 4.350 0.001 0.000 0.263 18 E C -1.856 174.855 176.600 0.185 0.000 0.950 18 E CA -1.892 54.525 56.400 0.029 0.000 0.827 18 E CB 1.048 30.750 29.700 0.004 0.000 1.220 18 E HN 0.191 nan 8.360 nan 0.000 0.411 19 P HA -0.161 nan 4.420 nan 0.000 0.222 19 P C 1.085 178.474 177.300 0.148 0.000 1.147 19 P CA 1.314 64.553 63.100 0.231 0.000 0.790 19 P CB 0.348 32.140 31.700 0.152 0.000 0.780 20 Q N -1.187 118.679 119.800 0.110 0.000 2.425 20 Q HA 0.030 4.371 4.340 0.001 0.000 0.204 20 Q C -0.185 175.880 176.000 0.107 0.000 0.933 20 Q CA 0.703 56.559 55.803 0.089 0.000 0.939 20 Q CB -0.594 28.185 28.738 0.068 0.000 1.044 20 Q HN 0.187 nan 8.270 nan 0.000 0.513 21 D N 1.352 121.833 120.400 0.136 0.000 2.341 21 D HA 0.066 4.706 4.640 0.001 0.000 0.245 21 D C -0.698 175.708 176.300 0.176 0.000 1.106 21 D CA -0.322 53.781 54.000 0.172 0.000 0.905 21 D CB 0.416 41.333 40.800 0.195 0.000 1.202 21 D HN 0.221 nan 8.370 nan 0.000 0.426 22 W N 2.958 124.285 121.300 0.046 0.000 2.193 22 W HA 0.167 4.827 4.660 0.001 0.000 0.338 22 W C -0.105 176.367 176.519 -0.078 0.000 1.310 22 W CA -0.090 57.245 57.345 -0.016 0.000 1.243 22 W CB 0.221 29.669 29.460 -0.021 0.000 1.165 22 W HN 0.259 nan 8.180 nan 0.000 0.566 23 M N 5.435 124.276 119.600 -1.265 0.000 2.520 23 M HA 0.501 4.981 4.480 0.001 0.000 0.283 23 M C -2.794 172.077 176.300 -2.381 0.000 1.237 23 M CA -2.472 51.812 55.300 -1.692 0.000 0.885 23 M CB 1.764 33.855 32.600 -0.848 0.000 1.727 23 M HN 0.069 nan 8.290 nan 0.000 0.468 24 P HA 0.054 nan 4.420 nan 0.000 0.266 24 P C -0.340 176.479 177.300 -0.801 0.000 1.195 24 P CA 0.334 62.695 63.100 -1.233 0.000 0.768 24 P CB 0.490 31.645 31.700 -0.908 0.000 0.838 25 D N 2.923 123.043 120.400 -0.467 0.000 2.144 25 D HA -0.177 4.464 4.640 0.001 0.000 0.199 25 D C 1.819 177.994 176.300 -0.208 0.000 0.984 25 D CA 1.751 55.573 54.000 -0.296 0.000 0.834 25 D CB -0.253 40.454 40.800 -0.155 0.000 0.955 25 D HN 0.343 nan 8.370 nan 0.000 0.465 26 A N -0.946 121.801 122.820 -0.122 0.000 2.015 26 A HA -0.145 4.175 4.320 0.001 0.000 0.219 26 A C 2.099 179.670 177.584 -0.022 0.000 1.163 26 A CA 1.239 53.292 52.037 0.027 0.000 0.646 26 A CB -1.023 18.136 19.000 0.265 0.000 0.806 26 A HN 0.534 nan 8.150 nan 0.000 0.448 27 Y N 0.106 120.067 120.300 -0.566 0.000 2.153 27 Y HA -0.145 4.406 4.550 0.001 0.000 0.289 27 Y C 2.522 178.169 175.900 -0.422 0.000 1.127 27 Y CA 2.007 59.699 58.100 -0.681 0.000 1.131 27 Y CB -0.318 37.367 38.460 -1.291 0.000 0.995 27 Y HN 0.276 nan 8.280 nan 0.000 0.505 28 R N 0.708 121.025 120.500 -0.305 0.000 2.094 28 R HA -0.222 4.119 4.340 0.001 0.000 0.239 28 R C 2.202 178.332 176.300 -0.284 0.000 1.137 28 R CA 2.366 58.269 56.100 -0.328 0.000 0.943 28 R CB -0.209 29.920 30.300 -0.285 0.000 0.850 28 R HN 0.326 nan 8.270 nan 0.000 0.433 29 K N -1.040 119.241 120.400 -0.199 0.000 2.097 29 K HA -0.096 4.224 4.320 0.001 0.000 0.205 29 K C 2.121 178.649 176.600 -0.120 0.000 1.050 29 K CA 1.647 57.854 56.287 -0.133 0.000 0.938 29 K CB -0.188 32.264 32.500 -0.079 0.000 0.718 29 K HN 0.167 nan 8.250 nan 0.000 0.442 30 T N 1.088 115.576 114.554 -0.110 0.000 2.915 30 T HA -0.007 4.343 4.350 0.001 0.000 0.269 30 T C 1.662 176.275 174.700 -0.145 0.000 1.071 30 T CA 0.748 62.806 62.100 -0.071 0.000 1.132 30 T CB 0.009 68.897 68.868 0.032 0.000 0.878 30 T HN 0.086 nan 8.240 nan 0.000 0.479 31 L N -0.056 121.000 121.223 -0.279 0.000 2.131 31 L HA 0.122 4.463 4.340 0.001 0.000 0.206 31 L C 2.384 179.079 176.870 -0.292 0.000 1.087 31 L CA 0.790 55.426 54.840 -0.340 0.000 0.767 31 L CB -0.324 41.403 42.059 -0.554 0.000 0.917 31 L HN 0.290 nan 8.230 nan 0.000 0.441 32 I N -0.352 120.074 120.570 -0.239 0.000 2.179 32 I HA -0.321 3.849 4.170 0.001 0.000 0.242 32 I C 2.856 178.894 176.117 -0.130 0.000 1.088 32 I CA 1.171 62.370 61.300 -0.168 0.000 1.357 32 I CB -0.319 37.608 38.000 -0.123 0.000 1.051 32 I HN 0.256 nan 8.210 nan 0.000 0.409 33 R N 0.857 121.294 120.500 -0.104 0.000 2.097 33 R HA -0.292 4.048 4.340 0.001 0.000 0.236 33 R C 2.354 178.608 176.300 -0.076 0.000 1.135 33 R CA 2.448 58.509 56.100 -0.065 0.000 0.934 33 R CB -0.391 29.886 30.300 -0.039 0.000 0.846 33 R HN 0.413 nan 8.270 nan 0.000 0.431 34 Q N 0.120 119.866 119.800 -0.089 0.000 2.049 34 Q HA -0.094 4.246 4.340 0.001 0.000 0.198 34 Q C 2.200 178.144 176.000 -0.093 0.000 0.971 34 Q CA 1.596 57.369 55.803 -0.051 0.000 0.833 34 Q CB -0.033 28.712 28.738 0.012 0.000 0.896 34 Q HN 0.496 nan 8.270 nan 0.000 0.434 35 I N 0.458 120.857 120.570 -0.285 0.000 2.252 35 I HA -0.152 4.018 4.170 0.001 0.000 0.245 35 I C 2.355 178.321 176.117 -0.253 0.000 1.102 35 I CA 1.032 62.089 61.300 -0.404 0.000 1.385 35 I CB -0.635 36.992 38.000 -0.621 0.000 1.064 35 I HN 0.357 nan 8.210 nan 0.000 0.414 36 G N 0.318 108.972 108.800 -0.244 0.000 2.446 36 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 36 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 36 G C 1.601 176.142 174.900 -0.600 0.000 1.168 36 G CA 0.505 45.400 45.100 -0.342 0.000 0.771 36 G HN 0.419 nan 8.290 nan 0.000 0.551 37 Q N -0.962 118.669 119.800 -0.282 0.000 2.172 37 Q HA -0.038 4.303 4.340 0.001 0.000 0.200 37 Q C 2.152 178.186 176.000 0.057 0.000 0.964 37 Q CA 0.908 56.668 55.803 -0.071 0.000 0.855 37 Q CB -0.204 28.563 28.738 0.049 0.000 0.918 37 Q HN 0.773 nan 8.270 nan 0.000 0.444 38 H N 0.105 119.135 119.070 -0.067 0.000 2.321 38 H HA -0.127 4.430 4.556 0.001 0.000 0.300 38 H C 2.054 177.352 175.328 -0.050 0.000 1.087 38 H CA 1.138 57.189 56.048 0.004 0.000 1.319 38 H CB 0.202 29.987 29.762 0.039 0.000 1.379 38 H HN 0.308 nan 8.280 nan 0.000 0.501 39 A N 0.355 123.105 122.820 -0.116 0.000 1.898 39 A HA -0.206 4.115 4.320 0.001 0.000 0.216 39 A C 1.949 179.444 177.584 -0.149 0.000 1.181 39 A CA 1.581 53.366 52.037 -0.419 0.000 0.620 39 A CB -0.631 17.627 19.000 -1.237 0.000 0.819 39 A HN 0.528 nan 8.150 nan 0.000 0.442 40 H N 0.470 119.558 119.070 0.031 0.000 2.353 40 H HA -0.091 4.465 4.556 0.000 0.000 0.298 40 H C 2.512 177.953 175.328 0.187 0.000 1.103 40 H CA 1.542 57.717 56.048 0.212 0.000 1.293 40 H CB -0.804 29.111 29.762 0.255 0.000 1.372 40 H HN 0.458 nan 8.280 nan 0.000 0.501 41 S N 0.764 116.681 115.700 0.362 0.000 2.382 41 S HA -0.123 4.347 4.470 0.001 0.000 0.228 41 S C 1.985 176.715 174.600 0.217 0.000 1.027 41 S CA 0.997 59.440 58.200 0.405 0.000 0.991 41 S CB 0.072 63.541 63.200 0.448 0.000 0.823 41 S HN 0.458 nan 8.310 nan 0.000 0.469 42 E N 1.311 121.612 120.200 0.168 0.000 2.058 42 E HA -0.117 4.233 4.350 0.001 0.000 0.194 42 E C 2.077 178.649 176.600 -0.046 0.000 0.997 42 E CA 0.930 57.367 56.400 0.063 0.000 0.801 42 E CB -0.479 29.264 29.700 0.071 0.000 0.746 42 E HN 0.511 nan 8.360 nan 0.000 0.450 43 I N 0.716 121.303 120.570 0.028 0.000 2.142 43 I HA -0.230 3.940 4.170 0.001 0.000 0.240 43 I C 2.493 178.551 176.117 -0.099 0.000 1.078 43 I CA 0.901 62.217 61.300 0.027 0.000 1.343 43 I CB -0.386 37.737 38.000 0.205 0.000 1.046 43 I HN -0.059 nan 8.210 nan 0.000 0.405 44 V N 1.161 120.976 119.914 -0.165 0.000 2.490 44 V HA -0.188 3.932 4.120 0.001 0.000 0.250 44 V C 2.504 178.307 176.094 -0.485 0.000 1.061 44 V CA 1.995 64.100 62.300 -0.325 0.000 1.064 44 V CB -1.309 30.168 31.823 -0.577 0.000 0.670 44 V HN 0.591 nan 8.190 nan 0.000 0.461 45 G N -0.864 107.395 108.800 -0.900 0.000 2.559 45 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 45 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 45 G C 1.499 176.022 174.900 -0.629 0.000 1.126 45 G CA 0.444 44.576 45.100 -1.613 0.000 0.778 45 G HN 0.458 nan 8.290 nan 0.000 0.543 46 M N -0.250 119.139 119.600 -0.351 0.000 2.394 46 M HA 0.149 4.629 4.480 0.001 0.000 0.264 46 M C 2.226 178.466 176.300 -0.100 0.000 1.073 46 M CA 0.764 55.961 55.300 -0.171 0.000 1.111 46 M CB -0.126 32.405 32.600 -0.116 0.000 1.401 46 M HN 0.190 nan 8.290 nan 0.000 0.448 47 L N -0.193 120.965 121.223 -0.109 0.000 2.068 47 L HA -0.061 4.279 4.340 0.001 0.000 0.204 47 L C -0.411 176.489 176.870 0.050 0.000 1.076 47 L CA 0.887 55.712 54.840 -0.025 0.000 0.753 47 L CB -2.077 39.963 42.059 -0.031 0.000 0.910 47 L HN 0.144 nan 8.230 nan 0.000 0.439 48 P HA -0.143 nan 4.420 nan 0.000 0.217 48 P C 1.228 178.649 177.300 0.201 0.000 1.151 48 P CA 1.335 64.550 63.100 0.192 0.000 0.828 48 P CB 0.109 31.981 31.700 0.287 0.000 0.788 49 E N -0.405 119.869 120.200 0.123 0.000 2.107 49 E HA -0.051 4.299 4.350 0.001 0.000 0.191 49 E C 2.321 179.017 176.600 0.160 0.000 0.982 49 E CA 1.014 57.490 56.400 0.127 0.000 0.809 49 E CB -0.798 28.931 29.700 0.049 0.000 0.756 49 E HN 0.215 nan 8.360 nan 0.000 0.459 50 G N 1.301 110.158 108.800 0.094 0.000 2.450 50 G HA2 -0.333 3.627 3.960 0.001 0.000 0.220 50 G HA3 -0.333 3.627 3.960 0.001 0.000 0.220 50 G C 1.300 176.257 174.900 0.095 0.000 1.130 50 G CA 0.726 45.872 45.100 0.078 0.000 0.760 50 G HN 0.258 nan 8.290 nan 0.000 0.557 51 N N -0.858 117.916 118.700 0.123 0.000 2.258 51 N HA -0.151 4.589 4.740 0.001 0.000 0.187 51 N C 1.396 176.885 175.510 -0.035 0.000 1.012 51 N CA 1.054 54.148 53.050 0.074 0.000 0.870 51 N CB -0.153 38.434 38.487 0.167 0.000 0.977 51 N HN 0.545 nan 8.380 nan 0.000 0.434 52 W N 0.174 121.543 121.300 0.115 0.000 3.008 52 W HA 0.417 5.078 4.660 0.000 0.000 0.355 52 W C 1.667 178.286 176.519 0.167 0.000 1.095 52 W CA -0.625 56.824 57.345 0.174 0.000 1.738 52 W CB 0.101 29.727 29.460 0.276 0.000 1.091 52 W HN -0.043 nan 8.180 nan 0.000 0.574 53 I N 0.514 121.232 120.570 0.246 0.000 2.208 53 I HA -0.329 3.841 4.170 0.001 0.000 0.245 53 I C 2.563 178.743 176.117 0.104 0.000 1.097 53 I CA 2.142 63.547 61.300 0.175 0.000 1.363 53 I CB -0.598 37.463 38.000 0.101 0.000 1.051 53 I HN -0.025 nan 8.210 nan 0.000 0.413 54 T N -2.284 112.293 114.554 0.039 0.000 3.118 54 T HA 0.007 4.357 4.350 0.001 0.000 0.260 54 T C 1.687 176.371 174.700 -0.026 0.000 1.139 54 T CA 0.465 62.560 62.100 -0.008 0.000 1.085 54 T CB -0.120 68.724 68.868 -0.041 0.000 0.934 54 T HN 0.315 nan 8.240 nan 0.000 0.518 55 R N 0.220 120.721 120.500 0.001 0.000 2.476 55 R HA 0.527 4.867 4.340 0.001 0.000 0.276 55 R C 0.704 177.090 176.300 0.144 0.000 0.941 55 R CA -0.054 56.044 56.100 -0.004 0.000 1.088 55 R CB 0.564 30.684 30.300 -0.300 0.000 1.216 55 R HN 0.401 nan 8.270 nan 0.000 0.533 56 A N 2.469 125.355 122.820 0.111 0.000 2.531 56 A HA 0.105 4.425 4.320 0.001 0.000 0.236 56 A C -1.400 175.956 177.584 -0.380 0.000 1.062 56 A CA -0.804 51.092 52.037 -0.235 0.000 0.760 56 A CB 0.109 19.009 19.000 -0.167 0.000 0.995 56 A HN 0.033 nan 8.150 nan 0.000 0.501 57 P HA 0.011 nan 4.420 nan 0.000 0.225 57 P C 0.509 177.645 177.300 -0.275 0.000 1.156 57 P CA 1.498 64.344 63.100 -0.423 0.000 0.787 57 P CB -0.075 31.307 31.700 -0.531 0.000 0.802 58 T N -4.062 110.325 114.554 -0.277 0.000 2.906 58 T HA 0.442 4.792 4.350 0.001 0.000 0.295 58 T C 1.086 175.727 174.700 -0.098 0.000 1.075 58 T CA -0.846 61.167 62.100 -0.145 0.000 1.005 58 T CB 1.200 70.004 68.868 -0.106 0.000 1.136 58 T HN -0.217 nan 8.240 nan 0.000 0.498 59 L N 0.197 121.389 121.223 -0.052 0.000 2.093 59 L HA 0.024 4.364 4.340 0.001 0.000 0.208 59 L C 3.093 179.963 176.870 0.000 0.000 1.085 59 L CA 1.120 55.947 54.840 -0.022 0.000 0.755 59 L CB -0.554 41.499 42.059 -0.011 0.000 0.904 59 L HN 0.769 nan 8.230 nan 0.000 0.435 60 R N 0.282 120.783 120.500 0.003 0.000 2.080 60 R HA -0.161 4.179 4.340 0.001 0.000 0.236 60 R C 2.573 178.906 176.300 0.054 0.000 1.137 60 R CA 1.406 57.525 56.100 0.031 0.000 0.943 60 R CB -0.029 30.288 30.300 0.028 0.000 0.846 60 R HN 0.189 nan 8.270 nan 0.000 0.431 61 R N 0.789 121.311 120.500 0.037 0.000 2.096 61 R HA -0.114 4.227 4.340 0.001 0.000 0.235 61 R C 2.175 178.556 176.300 0.135 0.000 1.127 61 R CA 1.218 57.384 56.100 0.109 0.000 0.968 61 R CB -0.473 29.870 30.300 0.072 0.000 0.861 61 R HN 0.325 nan 8.270 nan 0.000 0.440 62 K N 0.493 120.920 120.400 0.044 0.000 2.026 62 K HA -0.088 4.232 4.320 0.001 0.000 0.208 62 K C 1.998 178.652 176.600 0.089 0.000 1.048 62 K CA 1.459 57.788 56.287 0.070 0.000 0.929 62 K CB -0.060 32.451 32.500 0.019 0.000 0.713 62 K HN 0.114 nan 8.250 nan 0.000 0.439 63 A N 1.345 124.209 122.820 0.073 0.000 1.877 63 A HA -0.151 4.170 4.320 0.001 0.000 0.216 63 A C 2.087 179.736 177.584 0.108 0.000 1.186 63 A CA 1.537 53.621 52.037 0.079 0.000 0.620 63 A CB -0.627 18.416 19.000 0.070 0.000 0.822 63 A HN 0.341 nan 8.150 nan 0.000 0.443 64 I N -0.818 119.831 120.570 0.133 0.000 2.194 64 I HA -0.267 3.904 4.170 0.001 0.000 0.246 64 I C 2.438 178.635 176.117 0.133 0.000 1.093 64 I CA 1.451 62.851 61.300 0.166 0.000 1.355 64 I CB -0.268 37.830 38.000 0.165 0.000 1.046 64 I HN 0.414 nan 8.210 nan 0.000 0.413 65 L N 0.364 121.671 121.223 0.139 0.000 2.109 65 L HA -0.121 4.220 4.340 0.001 0.000 0.207 65 L C 2.230 179.133 176.870 0.055 0.000 1.086 65 L CA 1.648 56.557 54.840 0.115 0.000 0.760 65 L CB -0.400 41.785 42.059 0.211 0.000 0.910 65 L HN 0.120 nan 8.230 nan 0.000 0.437 66 L N -0.581 120.680 121.223 0.064 0.000 2.046 66 L HA -0.187 4.154 4.340 0.001 0.000 0.208 66 L C 2.638 179.508 176.870 0.001 0.000 1.077 66 L CA 1.240 56.099 54.840 0.031 0.000 0.747 66 L CB -0.751 41.331 42.059 0.038 0.000 0.896 66 L HN 0.391 nan 8.230 nan 0.000 0.432 67 A N -0.264 122.571 122.820 0.025 0.000 1.933 67 A HA -0.251 4.069 4.320 0.001 0.000 0.218 67 A C 2.371 179.878 177.584 -0.129 0.000 1.175 67 A CA 1.884 53.937 52.037 0.027 0.000 0.628 67 A CB -0.399 18.695 19.000 0.156 0.000 0.814 67 A HN 0.338 nan 8.150 nan 0.000 0.444 68 K N -0.298 119.942 120.400 -0.267 0.000 2.025 68 K HA -0.083 4.237 4.320 0.001 0.000 0.207 68 K C 1.794 178.215 176.600 -0.298 0.000 1.049 68 K CA 1.634 57.577 56.287 -0.574 0.000 0.933 68 K CB -0.256 32.014 32.500 -0.382 0.000 0.714 68 K HN 0.212 nan 8.250 nan 0.000 0.438 69 V N 1.707 121.527 119.914 -0.157 0.000 2.427 69 V HA -0.253 3.867 4.120 0.001 0.000 0.248 69 V C 2.567 178.585 176.094 -0.126 0.000 1.051 69 V CA 2.127 64.359 62.300 -0.115 0.000 1.048 69 V CB -0.540 31.248 31.823 -0.058 0.000 0.666 69 V HN 0.520 nan 8.190 nan 0.000 0.456 70 Q N 0.043 119.777 119.800 -0.111 0.000 2.084 70 Q HA -0.273 4.067 4.340 0.001 0.000 0.202 70 Q C 1.862 177.762 176.000 -0.167 0.000 0.978 70 Q CA 2.300 58.040 55.803 -0.105 0.000 0.844 70 Q CB -0.216 28.486 28.738 -0.061 0.000 0.898 70 Q HN 0.583 nan 8.270 nan 0.000 0.426 71 D N 0.486 120.763 120.400 -0.205 0.000 2.117 71 D HA -0.165 4.475 4.640 0.001 0.000 0.197 71 D C 1.682 177.598 176.300 -0.640 0.000 0.987 71 D CA 1.498 55.280 54.000 -0.362 0.000 0.829 71 D CB -0.135 40.550 40.800 -0.192 0.000 0.961 71 D HN 0.446 nan 8.370 nan 0.000 0.460 72 E N 0.429 120.401 120.200 -0.381 0.000 2.097 72 E HA -0.186 4.164 4.350 0.001 0.000 0.196 72 E C 2.064 178.552 176.600 -0.186 0.000 1.000 72 E CA 1.188 57.447 56.400 -0.235 0.000 0.804 72 E CB -0.087 29.538 29.700 -0.126 0.000 0.740 72 E HN 0.231 nan 8.360 nan 0.000 0.454 73 A N 1.038 123.750 122.820 -0.180 0.000 1.877 73 A HA -0.117 4.204 4.320 0.001 0.000 0.216 73 A C 2.464 179.944 177.584 -0.172 0.000 1.186 73 A CA 1.754 53.714 52.037 -0.130 0.000 0.620 73 A CB -1.253 17.682 19.000 -0.108 0.000 0.822 73 A HN 0.377 nan 8.150 nan 0.000 0.443 74 G N -1.006 107.631 108.800 -0.271 0.000 2.440 74 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 74 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 74 G C 1.365 175.935 174.900 -0.551 0.000 1.154 74 G CA 1.201 46.055 45.100 -0.410 0.000 0.767 74 G HN 0.814 nan 8.290 nan 0.000 0.552 75 H N -0.017 118.847 119.070 -0.344 0.000 2.387 75 H HA -0.008 4.548 4.556 0.001 0.000 0.299 75 H C 2.918 178.168 175.328 -0.130 0.000 1.090 75 H CA 0.210 56.148 56.048 -0.182 0.000 1.332 75 H CB 0.003 29.772 29.762 0.012 0.000 1.386 75 H HN 0.414 nan 8.280 nan 0.000 0.516 76 G N 1.082 109.877 108.800 -0.009 0.000 2.440 76 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 76 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 76 G C 1.657 176.548 174.900 -0.014 0.000 1.154 76 G CA 0.722 45.791 45.100 -0.053 0.000 0.767 76 G HN 0.218 nan 8.290 nan 0.000 0.552 77 L N -0.747 120.482 121.223 0.009 0.000 2.017 77 L HA -0.122 4.219 4.340 0.001 0.000 0.208 77 L C 2.757 179.708 176.870 0.135 0.000 1.073 77 L CA 1.000 55.886 54.840 0.077 0.000 0.745 77 L CB -0.587 41.447 42.059 -0.041 0.000 0.894 77 L HN 0.150 nan 8.230 nan 0.000 0.432 78 Y N 0.096 120.442 120.300 0.076 0.000 2.165 78 Y HA -0.232 4.319 4.550 0.000 0.000 0.286 78 Y C 2.434 178.336 175.900 0.004 0.000 1.155 78 Y CA 0.918 59.046 58.100 0.046 0.000 1.164 78 Y CB -0.949 37.536 38.460 0.040 0.000 0.978 78 Y HN 0.089 nan 8.280 nan 0.000 0.513 79 L N -2.062 119.215 121.223 0.090 0.000 2.072 79 L HA -0.225 4.116 4.340 0.001 0.000 0.205 79 L C 2.212 179.019 176.870 -0.105 0.000 1.079 79 L CA 1.084 55.876 54.840 -0.080 0.000 0.752 79 L CB -0.800 41.119 42.059 -0.233 0.000 0.906 79 L HN 0.126 nan 8.230 nan 0.000 0.436 80 Y N 0.163 120.485 120.300 0.036 0.000 2.165 80 Y HA -0.259 4.292 4.550 0.000 0.000 0.286 80 Y C 2.974 178.894 175.900 0.034 0.000 1.155 80 Y CA 1.372 59.486 58.100 0.022 0.000 1.164 80 Y CB -0.926 37.548 38.460 0.023 0.000 0.978 80 Y HN 0.101 nan 8.280 nan 0.000 0.513 81 S N -0.187 115.638 115.700 0.209 0.000 2.359 81 S HA -0.279 4.192 4.470 0.001 0.000 0.224 81 S C 2.372 177.041 174.600 0.114 0.000 1.035 81 S CA 1.238 59.527 58.200 0.149 0.000 1.018 81 S CB -0.794 62.497 63.200 0.152 0.000 0.876 81 S HN 0.534 nan 8.310 nan 0.000 0.448 82 A N 1.529 124.409 122.820 0.100 0.000 1.877 82 A HA 0.077 4.397 4.320 0.001 0.000 0.216 82 A C 2.377 180.015 177.584 0.091 0.000 1.186 82 A CA 1.814 53.906 52.037 0.092 0.000 0.620 82 A CB -1.168 17.881 19.000 0.081 0.000 0.822 82 A HN 0.531 nan 8.150 nan 0.000 0.443 83 A N -0.197 122.640 122.820 0.029 0.000 1.902 83 A HA -0.190 4.131 4.320 0.001 0.000 0.217 83 A C 1.891 179.499 177.584 0.040 0.000 1.181 83 A CA 1.624 53.658 52.037 -0.004 0.000 0.623 83 A CB -0.575 18.415 19.000 -0.017 0.000 0.818 83 A HN 0.638 nan 8.150 nan 0.000 0.443 84 E N -0.439 119.809 120.200 0.079 0.000 2.204 84 E HA -0.156 4.194 4.350 0.001 0.000 0.195 84 E C 2.068 178.707 176.600 0.066 0.000 0.990 84 E CA 1.487 57.928 56.400 0.068 0.000 0.821 84 E CB -0.421 29.325 29.700 0.076 0.000 0.750 84 E HN 0.877 nan 8.360 nan 0.000 0.477 85 T N -0.762 113.850 114.554 0.097 0.000 2.977 85 T HA -0.091 4.259 4.350 0.001 0.000 0.271 85 T C 1.700 176.475 174.700 0.124 0.000 1.105 85 T CA 0.636 62.810 62.100 0.124 0.000 1.116 85 T CB -0.163 68.811 68.868 0.175 0.000 0.878 85 T HN 0.085 nan 8.240 nan 0.000 0.509 86 L N 0.329 121.588 121.223 0.061 0.000 2.592 86 L HA 0.422 4.762 4.340 0.001 0.000 0.227 86 L C 2.012 178.856 176.870 -0.043 0.000 1.127 86 L CA 0.412 55.229 54.840 -0.039 0.000 0.884 86 L CB -0.157 41.802 42.059 -0.166 0.000 1.065 86 L HN 0.580 nan 8.230 nan 0.000 0.457 87 G N -0.379 108.417 108.800 -0.007 0.000 2.176 87 G HA2 -0.276 3.684 3.960 0.001 0.000 0.232 87 G HA3 -0.276 3.684 3.960 0.001 0.000 0.232 87 G C 0.370 175.265 174.900 -0.009 0.000 0.986 87 G CA -0.054 45.041 45.100 -0.009 0.000 0.643 87 G HN 0.415 nan 8.290 nan 0.000 0.522 88 C N 0.032 119.328 119.300 -0.007 0.000 2.403 88 C HA 0.955 5.416 4.460 0.001 0.000 0.361 88 C C 0.912 175.914 174.990 0.020 0.000 1.274 88 C CA -0.171 58.848 59.018 0.003 0.000 2.433 88 C CB 1.233 28.973 27.740 -0.000 0.000 2.323 88 C HN 1.880 nan 8.230 nan 0.000 0.614 89 A N 1.536 124.368 122.820 0.020 0.000 2.303 89 A HA 0.584 4.904 4.320 0.001 0.000 0.320 89 A C 1.236 178.828 177.584 0.014 0.000 1.192 89 A CA -0.681 51.367 52.037 0.017 0.000 0.821 89 A CB 0.464 19.471 19.000 0.011 0.000 1.188 89 A HN 1.100 nan 8.150 nan 0.000 0.492 90 R N 1.671 122.165 120.500 -0.011 0.000 2.112 90 R HA -0.224 4.116 4.340 0.001 0.000 0.242 90 R C 1.716 177.934 176.300 -0.136 0.000 1.137 90 R CA 2.489 58.513 56.100 -0.127 0.000 0.944 90 R CB -0.175 29.974 30.300 -0.252 0.000 0.857 90 R HN 0.877 nan 8.270 nan 0.000 0.435 91 E N 0.587 120.734 120.200 -0.088 0.000 2.130 91 E HA -0.254 4.097 4.350 0.001 0.000 0.196 91 E C 1.536 178.103 176.600 -0.056 0.000 0.998 91 E CA 1.909 58.272 56.400 -0.062 0.000 0.806 91 E CB -0.668 29.045 29.700 0.022 0.000 0.738 91 E HN 0.572 nan 8.360 nan 0.000 0.459 92 D N 1.511 121.899 120.400 -0.021 0.000 2.084 92 D HA -0.119 4.521 4.640 0.001 0.000 0.196 92 D C 2.350 178.651 176.300 0.001 0.000 0.985 92 D CA 1.984 55.975 54.000 -0.015 0.000 0.826 92 D CB -0.176 40.625 40.800 0.002 0.000 0.978 92 D HN 0.386 nan 8.370 nan 0.000 0.456 93 I N -1.849 118.761 120.570 0.066 0.000 2.394 93 I HA -0.121 4.050 4.170 0.001 0.000 0.251 93 I C 2.103 178.350 176.117 0.215 0.000 1.136 93 I CA 0.803 62.208 61.300 0.175 0.000 1.425 93 I CB -0.677 37.469 38.000 0.244 0.000 1.079 93 I HN 0.012 nan 8.210 nan 0.000 0.425 94 Y N 2.005 122.293 120.300 -0.018 0.000 2.181 94 Y HA -0.291 4.259 4.550 0.001 0.000 0.288 94 Y C 2.764 178.448 175.900 -0.359 0.000 1.146 94 Y CA 2.249 60.217 58.100 -0.219 0.000 1.164 94 Y CB -0.445 37.790 38.460 -0.375 0.000 0.982 94 Y HN 0.250 nan 8.280 nan 0.000 0.515 95 Q N 0.671 120.258 119.800 -0.354 0.000 2.135 95 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 95 Q C 2.032 177.850 176.000 -0.304 0.000 0.981 95 Q CA 2.052 57.612 55.803 -0.405 0.000 0.856 95 Q CB -0.148 28.432 28.738 -0.263 0.000 0.902 95 Q HN 0.438 nan 8.270 nan 0.000 0.425 96 K N -0.581 119.704 120.400 -0.192 0.000 2.147 96 K HA -0.125 4.195 4.320 0.001 0.000 0.205 96 K C 2.023 178.512 176.600 -0.185 0.000 1.049 96 K CA 1.209 57.419 56.287 -0.128 0.000 0.936 96 K CB -0.222 32.261 32.500 -0.027 0.000 0.722 96 K HN 0.332 nan 8.250 nan 0.000 0.446 97 M N 1.201 120.593 119.600 -0.348 0.000 2.067 97 M HA -0.153 4.328 4.480 0.001 0.000 0.260 97 M C 1.974 178.052 176.300 -0.369 0.000 1.069 97 M CA 1.614 56.643 55.300 -0.453 0.000 1.117 97 M CB -0.271 31.729 32.600 -1.000 0.000 1.334 97 M HN 0.142 nan 8.290 nan 0.000 0.407 98 L N 0.048 120.960 121.223 -0.518 0.000 2.081 98 L HA -0.261 4.079 4.340 0.001 0.000 0.212 98 L C 1.566 178.308 176.870 -0.213 0.000 1.080 98 L CA 1.265 55.870 54.840 -0.391 0.000 0.754 98 L CB -0.968 40.803 42.059 -0.480 0.000 0.893 98 L HN 0.283 nan 8.230 nan 0.000 0.433 99 D N -0.180 120.107 120.400 -0.189 0.000 2.349 99 D HA 0.056 4.697 4.640 0.001 0.000 0.224 99 D C 1.581 177.833 176.300 -0.081 0.000 1.029 99 D CA 0.962 54.895 54.000 -0.113 0.000 0.879 99 D CB 0.286 41.026 40.800 -0.100 0.000 0.906 99 D HN 0.388 nan 8.370 nan 0.000 0.528 100 G N 1.371 110.122 108.800 -0.082 0.000 2.160 100 G HA2 -0.389 3.572 3.960 0.001 0.000 0.251 100 G HA3 -0.389 3.572 3.960 0.001 0.000 0.251 100 G C 1.163 176.034 174.900 -0.049 0.000 1.008 100 G CA 0.248 45.318 45.100 -0.050 0.000 0.724 100 G HN 0.344 nan 8.290 nan 0.000 0.514 101 R N -1.236 119.233 120.500 -0.052 0.000 2.246 101 R HA 0.387 4.728 4.340 0.001 0.000 0.199 101 R C 1.233 177.529 176.300 -0.007 0.000 0.984 101 R CA 0.631 56.712 56.100 -0.033 0.000 1.015 101 R CB 0.141 30.420 30.300 -0.034 0.000 0.930 101 R HN 0.500 nan 8.270 nan 0.000 0.475 102 M N -0.064 119.542 119.600 0.010 0.000 2.644 102 M HA 0.322 4.803 4.480 0.001 0.000 0.304 102 M C -0.614 175.738 176.300 0.086 0.000 1.215 102 M CA -0.690 54.660 55.300 0.083 0.000 0.871 102 M CB 2.767 35.501 32.600 0.224 0.000 1.740 102 M HN -0.243 nan 8.290 nan 0.000 0.464 103 K N 0.561 121.014 120.400 0.088 0.000 2.148 103 K HA 0.611 4.931 4.320 0.001 0.000 0.239 103 K C -1.419 175.274 176.600 0.155 0.000 1.018 103 K CA -0.481 55.796 56.287 -0.016 0.000 0.923 103 K CB 1.117 33.566 32.500 -0.085 0.000 1.117 103 K HN 0.572 nan 8.250 nan 0.000 0.477 104 Y N -3.077 117.292 120.300 0.115 0.000 2.644 104 Y HA 0.376 4.927 4.550 0.001 0.000 0.338 104 Y C -0.267 175.709 175.900 0.127 0.000 1.119 104 Y CA -1.476 56.728 58.100 0.172 0.000 1.060 104 Y CB 0.847 39.438 38.460 0.217 0.000 1.294 104 Y HN 0.441 nan 8.280 nan 0.000 0.472 105 S N 1.212 117.109 115.700 0.328 0.000 2.575 105 S HA 0.010 4.481 4.470 0.001 0.000 0.295 105 S C 1.376 176.001 174.600 0.042 0.000 1.267 105 S CA 0.334 58.588 58.200 0.090 0.000 1.074 105 S CB -0.055 63.121 63.200 -0.040 0.000 0.829 105 S HN 1.050 nan 8.310 nan 0.000 0.497 106 S N 5.367 121.033 115.700 -0.057 0.000 2.400 106 S HA -0.238 4.233 4.470 0.001 0.000 0.234 106 S C 1.693 176.361 174.600 0.113 0.000 1.049 106 S CA 1.597 59.789 58.200 -0.012 0.000 1.039 106 S CB -0.663 62.558 63.200 0.036 0.000 0.856 106 S HN 0.798 nan 8.310 nan 0.000 0.465 107 I N 0.802 121.330 120.570 -0.071 0.000 2.567 107 I HA 0.031 4.201 4.170 0.001 0.000 0.257 107 I C 1.141 177.315 176.117 0.095 0.000 1.184 107 I CA 0.680 61.924 61.300 -0.093 0.000 1.451 107 I CB -0.612 37.122 38.000 -0.443 0.000 1.089 107 I HN 0.236 nan 8.210 nan 0.000 0.441 108 F N 0.362 120.506 119.950 0.322 0.000 2.811 108 F HA 0.126 4.654 4.527 0.001 0.000 0.301 108 F C 1.679 177.643 175.800 0.274 0.000 1.151 108 F CA 0.170 58.344 58.000 0.290 0.000 1.412 108 F CB -1.047 38.086 39.000 0.222 0.000 1.113 108 F HN 0.159 nan 8.300 nan 0.000 0.579 109 N N -0.696 118.222 118.700 0.363 0.000 2.314 109 N HA -0.018 4.722 4.740 0.001 0.000 0.200 109 N C -0.665 174.757 175.510 -0.146 0.000 1.135 109 N CA 0.260 53.370 53.050 0.100 0.000 0.835 109 N CB 0.086 38.544 38.487 -0.048 0.000 0.989 109 N HN 0.221 nan 8.380 nan 0.000 0.478 110 Y N 1.351 121.730 120.300 0.131 0.000 2.360 110 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 110 Y C -1.903 174.093 175.900 0.159 0.000 1.039 110 Y CA -2.176 55.950 58.100 0.043 0.000 1.109 110 Y CB 1.471 39.841 38.460 -0.150 0.000 1.201 110 Y HN -0.038 nan 8.280 nan 0.000 0.458 111 P HA 0.122 nan 4.420 nan 0.000 0.282 111 P C -0.709 176.829 177.300 0.397 0.000 1.249 111 P CA -0.598 62.664 63.100 0.271 0.000 0.806 111 P CB 1.122 32.929 31.700 0.178 0.000 0.984 112 T N 0.184 114.986 114.554 0.414 0.000 2.875 112 T HA 0.328 4.678 4.350 0.001 0.000 0.307 112 T C 1.004 176.021 174.700 0.528 0.000 1.013 112 T CA -0.571 61.796 62.100 0.445 0.000 0.970 112 T CB -0.529 68.596 68.868 0.428 0.000 0.986 112 T HN 0.243 nan 8.240 nan 0.000 0.536 113 L N 2.144 123.598 121.223 0.385 0.000 2.607 113 L HA 0.290 4.630 4.340 0.001 0.000 0.228 113 L C 1.144 178.232 176.870 0.364 0.000 1.123 113 L CA -0.291 54.765 54.840 0.361 0.000 0.890 113 L CB -0.183 42.022 42.059 0.243 0.000 1.103 113 L HN 0.866 nan 8.230 nan 0.000 0.468 114 S N -2.885 112.923 115.700 0.180 0.000 2.587 114 S HA 0.074 4.544 4.470 0.001 0.000 0.269 114 S C -0.095 173.994 174.600 -0.852 0.000 1.154 114 S CA -0.922 57.229 58.200 -0.082 0.000 0.824 114 S CB 0.489 63.693 63.200 0.006 0.000 1.118 114 S HN 0.266 nan 8.310 nan 0.000 0.462 115 W N 1.495 122.105 121.300 -1.149 0.000 2.374 115 W HA -0.046 4.614 4.660 0.001 0.000 0.288 115 W C 1.784 177.972 176.519 -0.552 0.000 1.218 115 W CA 1.659 58.341 57.345 -1.105 0.000 1.245 115 W CB -0.727 28.394 29.460 -0.564 0.000 1.126 115 W HN 0.933 nan 8.180 nan 0.000 0.545 116 A N 1.210 123.721 122.820 -0.515 0.000 1.978 116 A HA -0.273 4.047 4.320 0.001 0.000 0.220 116 A C 1.506 178.798 177.584 -0.487 0.000 1.170 116 A CA 2.257 54.021 52.037 -0.454 0.000 0.636 116 A CB -1.052 17.850 19.000 -0.162 0.000 0.810 116 A HN 0.291 nan 8.150 nan 0.000 0.448 117 D N 0.092 120.224 120.400 -0.446 0.000 2.182 117 D HA -0.150 4.490 4.640 0.001 0.000 0.201 117 D C 1.707 177.629 176.300 -0.631 0.000 0.986 117 D CA 0.995 54.724 54.000 -0.452 0.000 0.847 117 D CB -0.217 40.462 40.800 -0.202 0.000 0.942 117 D HN 0.397 nan 8.370 nan 0.000 0.467 118 I N 0.447 120.554 120.570 -0.771 0.000 2.252 118 I HA -0.070 4.100 4.170 0.001 0.000 0.245 118 I C 2.500 178.231 176.117 -0.643 0.000 1.102 118 I CA 1.175 62.033 61.300 -0.737 0.000 1.385 118 I CB -1.514 35.878 38.000 -1.014 0.000 1.064 118 I HN 0.015 nan 8.210 nan 0.000 0.414 119 G N 0.555 108.906 108.800 -0.749 0.000 2.403 119 G HA2 -0.104 3.857 3.960 0.001 0.000 0.216 119 G HA3 -0.104 3.857 3.960 0.001 0.000 0.216 119 G C 1.842 176.647 174.900 -0.157 0.000 1.154 119 G CA 0.670 45.524 45.100 -0.410 0.000 0.784 119 G HN 0.252 nan 8.290 nan 0.000 0.538 120 V N 1.069 120.863 119.914 -0.200 0.000 2.343 120 V HA -0.143 3.978 4.120 0.001 0.000 0.247 120 V C 2.752 178.705 176.094 -0.235 0.000 1.051 120 V CA 1.404 63.657 62.300 -0.078 0.000 1.036 120 V CB -0.351 31.393 31.823 -0.131 0.000 0.654 120 V HN 0.375 nan 8.190 nan 0.000 0.451 121 I N 0.759 121.079 120.570 -0.417 0.000 2.179 121 I HA -0.182 3.989 4.170 0.001 0.000 0.242 121 I C 2.605 178.659 176.117 -0.105 0.000 1.088 121 I CA 1.776 62.889 61.300 -0.312 0.000 1.357 121 I CB -0.869 36.960 38.000 -0.284 0.000 1.051 121 I HN 0.397 nan 8.210 nan 0.000 0.409 122 G N -0.076 108.684 108.800 -0.066 0.000 2.442 122 G HA2 -0.309 3.651 3.960 0.001 0.000 0.219 122 G HA3 -0.309 3.651 3.960 0.001 0.000 0.219 122 G C 1.318 176.316 174.900 0.164 0.000 1.141 122 G CA 0.836 45.964 45.100 0.045 0.000 0.763 122 G HN 0.522 nan 8.290 nan 0.000 0.554 123 W N 0.585 121.877 121.300 -0.014 0.000 2.560 123 W HA 0.306 4.966 4.660 0.001 0.000 0.303 123 W C 2.202 178.783 176.519 0.102 0.000 1.151 123 W CA 0.667 58.058 57.345 0.077 0.000 1.426 123 W CB -0.581 28.960 29.460 0.135 0.000 1.135 123 W HN 0.060 nan 8.180 nan 0.000 0.522 124 L N 0.148 121.104 121.223 -0.446 0.000 2.049 124 L HA -0.129 4.212 4.340 0.001 0.000 0.203 124 L C 2.294 179.019 176.870 -0.240 0.000 1.074 124 L CA 1.108 55.635 54.840 -0.522 0.000 0.749 124 L CB -1.225 40.526 42.059 -0.514 0.000 0.907 124 L HN -0.163 nan 8.230 nan 0.000 0.439 125 V N -0.068 119.708 119.914 -0.229 0.000 2.307 125 V HA -0.296 3.825 4.120 0.001 0.000 0.245 125 V C 1.922 177.924 176.094 -0.154 0.000 1.045 125 V CA 2.073 64.234 62.300 -0.231 0.000 1.024 125 V CB -0.458 31.259 31.823 -0.176 0.000 0.651 125 V HN 0.389 nan 8.190 nan 0.000 0.449 126 D N 0.258 120.634 120.400 -0.039 0.000 2.178 126 D HA -0.060 4.580 4.640 0.001 0.000 0.202 126 D C 2.174 178.500 176.300 0.043 0.000 0.974 126 D CA 1.259 55.282 54.000 0.039 0.000 0.841 126 D CB -0.393 40.473 40.800 0.110 0.000 0.953 126 D HN 0.416 nan 8.370 nan 0.000 0.478 127 G N 0.355 109.191 108.800 0.059 0.000 2.418 127 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 127 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 127 G C 1.650 176.663 174.900 0.187 0.000 1.158 127 G CA 0.955 46.157 45.100 0.169 0.000 0.771 127 G HN 0.363 nan 8.290 nan 0.000 0.545 128 A N 1.113 123.854 122.820 -0.132 0.000 1.898 128 A HA 0.344 4.665 4.320 0.001 0.000 0.216 128 A C 2.797 180.151 177.584 -0.384 0.000 1.181 128 A CA 2.072 53.779 52.037 -0.549 0.000 0.620 128 A CB -0.730 17.527 19.000 -1.238 0.000 0.819 128 A HN 0.757 nan 8.150 nan 0.000 0.442 129 A N -0.178 122.478 122.820 -0.273 0.000 1.972 129 A HA -0.051 4.269 4.320 0.001 0.000 0.219 129 A C 2.089 179.667 177.584 -0.010 0.000 1.169 129 A CA 1.443 53.390 52.037 -0.150 0.000 0.635 129 A CB -0.559 18.415 19.000 -0.044 0.000 0.810 129 A HN 0.500 nan 8.150 nan 0.000 0.446 130 I N -0.669 119.927 120.570 0.043 0.000 2.202 130 I HA -0.200 3.970 4.170 0.001 0.000 0.242 130 I C 2.359 178.534 176.117 0.096 0.000 1.091 130 I CA 1.024 62.374 61.300 0.083 0.000 1.368 130 I CB -0.296 37.764 38.000 0.099 0.000 1.058 130 I HN 0.152 nan 8.210 nan 0.000 0.410 131 V N 1.443 121.446 119.914 0.148 0.000 2.287 131 V HA -0.344 3.776 4.120 0.001 0.000 0.248 131 V C 2.342 178.535 176.094 0.165 0.000 1.053 131 V CA 2.407 64.809 62.300 0.169 0.000 1.027 131 V CB -0.968 31.025 31.823 0.284 0.000 0.646 131 V HN 0.587 nan 8.190 nan 0.000 0.447 132 N N -0.004 118.827 118.700 0.218 0.000 2.120 132 N HA -0.220 4.520 4.740 0.001 0.000 0.188 132 N C 1.935 177.503 175.510 0.097 0.000 1.024 132 N CA 1.921 55.070 53.050 0.165 0.000 0.852 132 N CB -0.038 38.462 38.487 0.022 0.000 1.003 132 N HN 0.620 nan 8.380 nan 0.000 0.424 133 Q N -0.056 119.791 119.800 0.078 0.000 2.187 133 Q HA 0.022 4.363 4.340 0.001 0.000 0.199 133 Q C 2.217 178.245 176.000 0.047 0.000 0.957 133 Q CA 0.740 56.592 55.803 0.081 0.000 0.857 133 Q CB 0.297 29.100 28.738 0.109 0.000 0.929 133 Q HN 0.194 nan 8.270 nan 0.000 0.453 134 V N 0.898 120.844 119.914 0.052 0.000 2.427 134 V HA -0.225 3.896 4.120 0.001 0.000 0.248 134 V C 2.206 178.335 176.094 0.058 0.000 1.051 134 V CA 1.689 64.013 62.300 0.040 0.000 1.048 134 V CB -0.796 31.047 31.823 0.034 0.000 0.666 134 V HN 0.362 nan 8.190 nan 0.000 0.456 135 A N -0.534 122.335 122.820 0.082 0.000 2.070 135 A HA -0.099 4.222 4.320 0.001 0.000 0.220 135 A C 2.079 179.760 177.584 0.161 0.000 1.159 135 A CA 1.452 53.597 52.037 0.180 0.000 0.656 135 A CB -0.422 18.706 19.000 0.214 0.000 0.800 135 A HN 0.543 nan 8.150 nan 0.000 0.453 136 L N -1.299 119.959 121.223 0.057 0.000 2.567 136 L HA -0.023 4.317 4.340 0.001 0.000 0.225 136 L C 1.709 178.518 176.870 -0.102 0.000 1.119 136 L CA -0.176 54.633 54.840 -0.051 0.000 0.871 136 L CB -0.142 41.822 42.059 -0.158 0.000 1.036 136 L HN 0.405 nan 8.230 nan 0.000 0.459 137 C N -0.126 119.152 119.300 -0.037 0.000 2.422 137 C HA -0.098 4.362 4.460 0.001 0.000 0.286 137 C C 2.283 177.264 174.990 -0.016 0.000 1.412 137 C CA 0.731 59.726 59.018 -0.038 0.000 1.786 137 C CB -1.116 26.618 27.740 -0.010 0.000 1.835 137 C HN 0.420 nan 8.230 nan 0.000 0.533 138 R N -0.458 120.050 120.500 0.013 0.000 2.577 138 R HA 0.086 4.427 4.340 0.001 0.000 0.344 138 R C 0.634 176.953 176.300 0.032 0.000 1.037 138 R CA -0.105 56.010 56.100 0.024 0.000 1.102 138 R CB 0.192 30.517 30.300 0.041 0.000 1.313 138 R HN 0.290 nan 8.270 nan 0.000 0.561 139 T N -0.140 114.423 114.554 0.015 0.000 2.937 139 T HA -0.060 4.290 4.350 0.001 0.000 0.316 139 T C 1.575 176.353 174.700 0.131 0.000 1.079 139 T CA 0.395 62.534 62.100 0.065 0.000 1.131 139 T CB 0.872 69.738 68.868 -0.003 0.000 1.000 139 T HN 0.410 nan 8.240 nan 0.000 0.549 140 S N 3.445 119.276 115.700 0.217 0.000 2.447 140 S HA -0.069 4.401 4.470 0.001 0.000 0.233 140 S C 0.576 175.374 174.600 0.330 0.000 1.006 140 S CA 0.271 58.618 58.200 0.245 0.000 0.957 140 S CB -0.340 63.037 63.200 0.295 0.000 0.773 140 S HN 0.734 nan 8.310 nan 0.000 0.507 141 Y N 2.954 123.403 120.300 0.248 0.000 2.383 141 Y HA 0.598 5.148 4.550 0.001 0.000 0.344 141 Y C 1.367 177.369 175.900 0.170 0.000 0.986 141 Y CA -1.044 57.201 58.100 0.242 0.000 1.175 141 Y CB 0.641 39.238 38.460 0.229 0.000 1.152 141 Y HN 0.068 nan 8.280 nan 0.000 0.511 142 G N 6.314 114.946 108.800 -0.280 0.000 2.514 142 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 142 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 142 G C -0.793 173.961 174.900 -0.244 0.000 1.198 142 G CA 0.775 45.737 45.100 -0.231 0.000 0.780 142 G HN 0.595 nan 8.290 nan 0.000 0.565 143 P HA -0.161 nan 4.420 nan 0.000 0.216 143 P C 1.432 178.742 177.300 0.017 0.000 1.150 143 P CA 0.957 63.931 63.100 -0.209 0.000 0.843 143 P CB -0.085 31.463 31.700 -0.254 0.000 0.787 144 Y N 0.603 120.869 120.300 -0.057 0.000 2.184 144 Y HA -0.055 4.496 4.550 0.000 0.000 0.290 144 Y C 2.409 178.311 175.900 0.004 0.000 1.129 144 Y CA 0.853 58.982 58.100 0.050 0.000 1.144 144 Y CB -1.293 37.278 38.460 0.185 0.000 0.995 144 Y HN -0.138 nan 8.280 nan 0.000 0.513 145 A N 0.647 123.484 122.820 0.027 0.000 1.892 145 A HA -0.245 4.076 4.320 0.001 0.000 0.218 145 A C 2.413 179.956 177.584 -0.068 0.000 1.188 145 A CA 2.124 54.119 52.037 -0.071 0.000 0.631 145 A CB -0.695 18.286 19.000 -0.032 0.000 0.822 145 A HN 0.507 nan 8.150 nan 0.000 0.447 146 R N -0.790 119.676 120.500 -0.056 0.000 2.092 146 R HA -0.038 4.303 4.340 0.001 0.000 0.231 146 R C 2.444 178.687 176.300 -0.095 0.000 1.119 146 R CA 1.081 57.135 56.100 -0.075 0.000 0.970 146 R CB -0.422 29.828 30.300 -0.083 0.000 0.864 146 R HN 0.531 nan 8.270 nan 0.000 0.440 147 A N 0.871 123.654 122.820 -0.062 0.000 1.930 147 A HA -0.123 4.197 4.320 0.001 0.000 0.217 147 A C 2.088 179.621 177.584 -0.085 0.000 1.175 147 A CA 1.071 53.063 52.037 -0.075 0.000 0.627 147 A CB -0.212 18.808 19.000 0.033 0.000 0.815 147 A HN 0.091 nan 8.150 nan 0.000 0.443 148 M N -0.431 119.117 119.600 -0.088 0.000 2.117 148 M HA -0.090 4.390 4.480 0.001 0.000 0.262 148 M C 2.225 178.475 176.300 -0.085 0.000 1.065 148 M CA 1.164 56.400 55.300 -0.108 0.000 1.114 148 M CB -1.344 31.159 32.600 -0.161 0.000 1.361 148 M HN 0.242 nan 8.290 nan 0.000 0.408 149 V N 0.423 120.288 119.914 -0.081 0.000 2.255 149 V HA -0.316 3.804 4.120 0.001 0.000 0.247 149 V C 2.512 178.563 176.094 -0.071 0.000 1.051 149 V CA 1.981 64.243 62.300 -0.063 0.000 1.018 149 V CB -0.771 31.017 31.823 -0.058 0.000 0.641 149 V HN 0.465 nan 8.190 nan 0.000 0.445 150 K N -0.370 119.964 120.400 -0.111 0.000 2.026 150 K HA -0.157 4.164 4.320 0.001 0.000 0.208 150 K C 2.116 178.662 176.600 -0.089 0.000 1.048 150 K CA 1.815 58.028 56.287 -0.124 0.000 0.929 150 K CB -0.277 32.059 32.500 -0.273 0.000 0.713 150 K HN 0.393 nan 8.250 nan 0.000 0.439 151 I N 0.665 121.141 120.570 -0.156 0.000 2.163 151 I HA -0.402 3.768 4.170 0.001 0.000 0.243 151 I C 2.458 178.484 176.117 -0.151 0.000 1.085 151 I CA 1.157 62.254 61.300 -0.338 0.000 1.347 151 I CB -0.279 37.518 38.000 -0.339 0.000 1.044 151 I HN 0.355 nan 8.210 nan 0.000 0.408 152 C N 0.531 119.795 119.300 -0.060 0.000 2.425 152 C HA -0.137 4.324 4.460 0.001 0.000 0.277 152 C C 2.709 177.718 174.990 0.033 0.000 1.280 152 C CA 0.666 59.688 59.018 0.007 0.000 1.744 152 C CB -0.951 26.794 27.740 0.009 0.000 1.989 152 C HN 0.414 nan 8.230 nan 0.000 0.491 153 K N 0.609 121.019 120.400 0.016 0.000 2.103 153 K HA -0.179 4.141 4.320 0.001 0.000 0.207 153 K C 1.892 178.529 176.600 0.061 0.000 1.048 153 K CA 1.558 57.864 56.287 0.031 0.000 0.930 153 K CB -0.121 32.386 32.500 0.011 0.000 0.716 153 K HN 0.632 nan 8.250 nan 0.000 0.444 154 E N 0.192 120.452 120.200 0.100 0.000 2.060 154 E HA -0.096 4.255 4.350 0.001 0.000 0.189 154 E C 1.893 178.613 176.600 0.201 0.000 0.974 154 E CA 0.542 57.042 56.400 0.168 0.000 0.808 154 E CB 0.153 30.072 29.700 0.365 0.000 0.768 154 E HN 0.271 nan 8.360 nan 0.000 0.453 155 E N 0.915 121.277 120.200 0.270 0.000 2.118 155 E HA -0.178 4.172 4.350 0.001 0.000 0.195 155 E C 2.275 179.004 176.600 0.215 0.000 0.992 155 E CA 1.481 58.071 56.400 0.317 0.000 0.804 155 E CB -0.125 29.731 29.700 0.260 0.000 0.741 155 E HN 0.179 nan 8.360 nan 0.000 0.458 156 S N 0.666 116.457 115.700 0.152 0.000 2.423 156 S HA -0.162 4.309 4.470 0.001 0.000 0.231 156 S C 1.895 176.564 174.600 0.115 0.000 1.014 156 S CA 0.480 58.754 58.200 0.123 0.000 0.965 156 S CB -0.500 62.756 63.200 0.094 0.000 0.785 156 S HN 0.313 nan 8.310 nan 0.000 0.495 157 F N 3.408 123.328 119.950 -0.051 0.000 2.095 157 F HA -0.170 4.357 4.527 0.001 0.000 0.298 157 F C 2.574 178.333 175.800 -0.068 0.000 1.104 157 F CA 2.173 60.110 58.000 -0.105 0.000 1.232 157 F CB -0.555 38.314 39.000 -0.218 0.000 0.987 157 F HN 0.248 nan 8.300 nan 0.000 0.475 158 H N -0.306 118.859 119.070 0.158 0.000 2.387 158 H HA -0.146 4.410 4.556 0.000 0.000 0.299 158 H C 2.297 177.629 175.328 0.008 0.000 1.090 158 H CA 1.505 57.583 56.048 0.050 0.000 1.332 158 H CB -0.737 29.128 29.762 0.171 0.000 1.386 158 H HN 0.413 nan 8.280 nan 0.000 0.516 159 Q N 1.232 121.130 119.800 0.162 0.000 2.084 159 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 159 Q C 2.374 178.453 176.000 0.130 0.000 0.978 159 Q CA 1.102 56.999 55.803 0.157 0.000 0.844 159 Q CB 0.047 28.880 28.738 0.158 0.000 0.898 159 Q HN 0.182 nan 8.270 nan 0.000 0.426 160 R N 0.508 121.024 120.500 0.026 0.000 2.081 160 R HA -0.132 4.209 4.340 0.001 0.000 0.235 160 R C 2.144 178.429 176.300 -0.025 0.000 1.131 160 R CA 1.728 57.825 56.100 -0.006 0.000 0.960 160 R CB -0.340 29.903 30.300 -0.095 0.000 0.856 160 R HN 0.251 nan 8.270 nan 0.000 0.436 161 Q N -0.633 119.076 119.800 -0.152 0.000 2.119 161 Q HA 0.005 4.346 4.340 0.001 0.000 0.201 161 Q C 2.068 178.066 176.000 -0.003 0.000 0.972 161 Q CA 1.677 57.411 55.803 -0.116 0.000 0.847 161 Q CB -0.808 27.832 28.738 -0.164 0.000 0.903 161 Q HN 0.547 nan 8.270 nan 0.000 0.433 162 G N 0.397 109.229 108.800 0.053 0.000 2.446 162 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 162 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 162 G C 1.320 176.264 174.900 0.073 0.000 1.168 162 G CA 0.726 45.870 45.100 0.073 0.000 0.771 162 G HN 0.350 nan 8.290 nan 0.000 0.551 163 F N 1.633 121.562 119.950 -0.035 0.000 2.126 163 F HA -0.029 4.498 4.527 0.000 0.000 0.299 163 F C 2.684 178.345 175.800 -0.232 0.000 1.096 163 F CA 1.989 59.844 58.000 -0.241 0.000 1.255 163 F CB -0.177 38.671 39.000 -0.254 0.000 0.997 163 F HN 0.270 nan 8.300 nan 0.000 0.479 164 E N -0.054 120.065 120.200 -0.134 0.000 2.110 164 E HA -0.195 4.155 4.350 0.001 0.000 0.193 164 E C 2.353 178.834 176.600 -0.198 0.000 0.988 164 E CA 0.929 57.214 56.400 -0.192 0.000 0.804 164 E CB -0.394 29.267 29.700 -0.065 0.000 0.745 164 E HN 0.494 nan 8.360 nan 0.000 0.458 165 A N 0.613 123.360 122.820 -0.122 0.000 1.933 165 A HA -0.187 4.134 4.320 0.001 0.000 0.218 165 A C 2.360 179.856 177.584 -0.147 0.000 1.175 165 A CA 1.119 53.126 52.037 -0.050 0.000 0.628 165 A CB -0.685 18.326 19.000 0.017 0.000 0.814 165 A HN 0.354 nan 8.150 nan 0.000 0.444 166 C N -1.817 117.305 119.300 -0.297 0.000 2.457 166 C HA -0.033 4.427 4.460 0.001 0.000 0.278 166 C C 2.645 177.357 174.990 -0.462 0.000 1.309 166 C CA 1.337 60.127 59.018 -0.380 0.000 1.735 166 C CB -0.961 26.474 27.740 -0.509 0.000 1.992 166 C HN 0.694 nan 8.230 nan 0.000 0.493 167 M N 2.182 121.408 119.600 -0.623 0.000 2.117 167 M HA -0.039 4.442 4.480 0.001 0.000 0.262 167 M C 2.202 178.339 176.300 -0.271 0.000 1.065 167 M CA 1.988 56.977 55.300 -0.519 0.000 1.114 167 M CB -0.881 31.388 32.600 -0.552 0.000 1.361 167 M HN 0.302 nan 8.290 nan 0.000 0.408 168 A N 0.093 122.797 122.820 -0.193 0.000 1.883 168 A HA -0.163 4.157 4.320 0.001 0.000 0.217 168 A C 2.179 179.717 177.584 -0.076 0.000 1.186 168 A CA 2.042 54.020 52.037 -0.098 0.000 0.624 168 A CB -1.203 17.774 19.000 -0.039 0.000 0.822 168 A HN 0.593 nan 8.150 nan 0.000 0.444 169 L N -0.806 120.374 121.223 -0.072 0.000 2.042 169 L HA -0.209 4.131 4.340 0.001 0.000 0.210 169 L C 3.064 179.885 176.870 -0.082 0.000 1.076 169 L CA 1.182 55.991 54.840 -0.051 0.000 0.749 169 L CB -0.722 41.312 42.059 -0.041 0.000 0.893 169 L HN 0.427 nan 8.230 nan 0.000 0.432 170 A N -0.444 122.292 122.820 -0.140 0.000 1.972 170 A HA -0.213 4.107 4.320 0.001 0.000 0.219 170 A C 2.095 179.616 177.584 -0.104 0.000 1.169 170 A CA 1.502 53.456 52.037 -0.138 0.000 0.635 170 A CB -0.347 18.526 19.000 -0.212 0.000 0.810 170 A HN 0.565 nan 8.150 nan 0.000 0.446 171 Q N -0.748 118.991 119.800 -0.102 0.000 2.282 171 Q HA 0.222 4.563 4.340 0.001 0.000 0.206 171 Q C 1.106 177.075 176.000 -0.052 0.000 0.878 171 Q CA 0.059 55.818 55.803 -0.074 0.000 0.944 171 Q CB 0.545 29.236 28.738 -0.078 0.000 1.100 171 Q HN 0.611 nan 8.270 nan 0.000 0.509 172 G N 0.947 109.720 108.800 -0.046 0.000 2.773 172 G HA2 0.246 4.206 3.960 0.001 0.000 0.186 172 G HA3 0.246 4.206 3.960 0.001 0.000 0.186 172 G C -0.016 174.872 174.900 -0.020 0.000 1.411 172 G CA -0.250 44.833 45.100 -0.028 0.000 1.054 172 G HN 0.259 nan 8.290 nan 0.000 0.579 173 S N -1.034 114.659 115.700 -0.011 0.000 2.608 173 S HA 0.142 4.613 4.470 0.001 0.000 0.261 173 S C 1.219 175.816 174.600 -0.004 0.000 1.314 173 S CA 0.594 58.791 58.200 -0.006 0.000 0.992 173 S CB 1.562 64.763 63.200 0.000 0.000 0.935 173 S HN 0.627 nan 8.310 nan 0.000 0.564 174 E N 1.443 121.642 120.200 -0.002 0.000 2.097 174 E HA -0.153 4.198 4.350 0.001 0.000 0.196 174 E C 2.036 178.640 176.600 0.007 0.000 1.000 174 E CA 1.972 58.372 56.400 0.000 0.000 0.804 174 E CB -0.963 28.738 29.700 0.002 0.000 0.740 174 E HN 0.793 nan 8.360 nan 0.000 0.454 175 A N 0.288 123.116 122.820 0.013 0.000 1.902 175 A HA -0.249 4.072 4.320 0.001 0.000 0.217 175 A C 2.180 179.779 177.584 0.026 0.000 1.181 175 A CA 1.794 53.844 52.037 0.022 0.000 0.623 175 A CB -0.604 18.413 19.000 0.027 0.000 0.818 175 A HN 0.400 nan 8.150 nan 0.000 0.443 176 Q N -0.426 119.387 119.800 0.021 0.000 2.124 176 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 176 Q C 2.061 178.064 176.000 0.006 0.000 0.977 176 Q CA 1.649 57.466 55.803 0.023 0.000 0.850 176 Q CB -0.177 28.571 28.738 0.016 0.000 0.901 176 Q HN 0.658 nan 8.270 nan 0.000 0.429 177 K N 0.551 120.948 120.400 -0.005 0.000 2.057 177 K HA -0.170 4.150 4.320 0.001 0.000 0.206 177 K C 2.111 178.709 176.600 -0.003 0.000 1.050 177 K CA 1.225 57.503 56.287 -0.016 0.000 0.935 177 K CB -0.016 32.472 32.500 -0.020 0.000 0.715 177 K HN 0.234 nan 8.250 nan 0.000 0.439 178 Q N 0.360 120.165 119.800 0.009 0.000 2.119 178 Q HA -0.099 4.241 4.340 0.001 0.000 0.201 178 Q C 2.144 178.160 176.000 0.028 0.000 0.972 178 Q CA 1.154 56.968 55.803 0.019 0.000 0.847 178 Q CB -0.060 28.692 28.738 0.023 0.000 0.903 178 Q HN 0.333 nan 8.270 nan 0.000 0.433 179 M N 0.409 120.026 119.600 0.029 0.000 2.065 179 M HA -0.214 4.266 4.480 0.001 0.000 0.259 179 M C 2.073 178.384 176.300 0.020 0.000 1.069 179 M CA 1.342 56.661 55.300 0.033 0.000 1.110 179 M CB -0.092 32.532 32.600 0.041 0.000 1.328 179 M HN 0.303 nan 8.290 nan 0.000 0.405 180 L N 0.645 121.870 121.223 0.004 0.000 2.012 180 L HA -0.244 4.096 4.340 0.001 0.000 0.210 180 L C 2.371 179.264 176.870 0.039 0.000 1.073 180 L CA 2.107 56.946 54.840 -0.001 0.000 0.748 180 L CB -1.019 41.019 42.059 -0.035 0.000 0.891 180 L HN 0.388 nan 8.230 nan 0.000 0.431 181 Q N -0.322 119.496 119.800 0.031 0.000 2.096 181 Q HA -0.264 4.076 4.340 0.001 0.000 0.204 181 Q C 1.967 178.005 176.000 0.063 0.000 0.982 181 Q CA 2.252 58.079 55.803 0.040 0.000 0.850 181 Q CB -0.496 28.254 28.738 0.020 0.000 0.901 181 Q HN 0.690 nan 8.270 nan 0.000 0.422 182 D N -1.058 119.381 120.400 0.064 0.000 2.144 182 D HA -0.082 4.558 4.640 0.001 0.000 0.200 182 D C 1.615 177.987 176.300 0.120 0.000 0.978 182 D CA 1.369 55.418 54.000 0.082 0.000 0.833 182 D CB -0.226 40.618 40.800 0.074 0.000 0.961 182 D HN 0.359 nan 8.370 nan 0.000 0.470 183 A N 0.133 123.029 122.820 0.126 0.000 1.902 183 A HA -0.097 4.223 4.320 0.001 0.000 0.217 183 A C 2.352 180.104 177.584 0.278 0.000 1.181 183 A CA 1.085 53.243 52.037 0.203 0.000 0.623 183 A CB -0.778 18.268 19.000 0.077 0.000 0.818 183 A HN 0.369 nan 8.150 nan 0.000 0.443 184 I N 0.166 120.855 120.570 0.199 0.000 2.179 184 I HA -0.280 3.891 4.170 0.001 0.000 0.242 184 I C 2.041 178.276 176.117 0.197 0.000 1.088 184 I CA 1.275 62.701 61.300 0.209 0.000 1.357 184 I CB -0.483 37.616 38.000 0.165 0.000 1.051 184 I HN 0.287 nan 8.210 nan 0.000 0.409 185 N N 0.900 119.686 118.700 0.144 0.000 2.205 185 N HA -0.160 4.580 4.740 0.001 0.000 0.186 185 N C 1.862 177.473 175.510 0.168 0.000 1.015 185 N CA 1.281 54.415 53.050 0.140 0.000 0.862 185 N CB -0.270 38.279 38.487 0.103 0.000 0.986 185 N HN 0.380 nan 8.380 nan 0.000 0.429 186 R N -1.348 119.233 120.500 0.136 0.000 2.210 186 R HA 0.161 4.501 4.340 0.001 0.000 0.203 186 R C 0.909 177.089 176.300 -0.200 0.000 1.010 186 R CA 0.419 56.518 56.100 -0.002 0.000 1.008 186 R CB 0.093 30.369 30.300 -0.039 0.000 0.923 186 R HN 0.176 nan 8.270 nan 0.000 0.469 187 F N -1.273 118.685 119.950 0.014 0.000 2.720 187 F HA 0.057 4.584 4.527 0.001 0.000 0.301 187 F C 1.870 177.606 175.800 -0.107 0.000 1.103 187 F CA -0.441 57.498 58.000 -0.101 0.000 1.291 187 F CB 0.077 39.017 39.000 -0.099 0.000 1.086 187 F HN 0.129 nan 8.300 nan 0.000 0.592 188 W N 0.244 121.516 121.300 -0.047 0.000 2.332 188 W HA -0.255 4.405 4.660 0.000 0.000 0.321 188 W C 1.446 177.808 176.519 -0.262 0.000 1.219 188 W CA 2.031 59.251 57.345 -0.208 0.000 1.277 188 W CB -0.916 28.350 29.460 -0.322 0.000 1.161 188 W HN 0.148 nan 8.180 nan 0.000 0.476 189 W N 0.569 121.784 121.300 -0.142 0.000 2.381 189 W HA -0.094 4.566 4.660 0.001 0.000 0.301 189 W C -0.429 175.870 176.519 -0.367 0.000 1.205 189 W CA 1.052 58.230 57.345 -0.278 0.000 1.285 189 W CB -2.030 27.373 29.460 -0.096 0.000 1.133 189 W HN -0.085 nan 8.180 nan 0.000 0.521 190 P HA -0.203 nan 4.420 nan 0.000 0.216 190 P C 1.499 178.592 177.300 -0.346 0.000 1.150 190 P CA 2.795 65.659 63.100 -0.392 0.000 0.837 190 P CB -0.306 30.822 31.700 -0.954 0.000 0.786 191 A N -0.492 122.097 122.820 -0.385 0.000 1.898 191 A HA -0.157 4.164 4.320 0.001 0.000 0.216 191 A C 2.174 179.403 177.584 -0.591 0.000 1.181 191 A CA 1.314 53.049 52.037 -0.503 0.000 0.620 191 A CB -1.630 17.055 19.000 -0.525 0.000 0.819 191 A HN 0.103 nan 8.150 nan 0.000 0.442 192 L N -1.079 119.801 121.223 -0.572 0.000 2.127 192 L HA -0.210 4.130 4.340 0.001 0.000 0.211 192 L C 2.652 179.426 176.870 -0.160 0.000 1.089 192 L CA 1.397 56.005 54.840 -0.387 0.000 0.757 192 L CB -0.525 41.257 42.059 -0.462 0.000 0.899 192 L HN 0.461 nan 8.230 nan 0.000 0.434 193 M N -1.422 118.060 119.600 -0.196 0.000 2.492 193 M HA -0.124 4.356 4.480 0.001 0.000 0.262 193 M C 2.186 178.449 176.300 -0.062 0.000 1.090 193 M CA 1.128 56.356 55.300 -0.120 0.000 1.110 193 M CB -0.156 32.449 32.600 0.008 0.000 1.407 193 M HN 0.263 nan 8.290 nan 0.000 0.470 194 M N -0.555 118.893 119.600 -0.255 0.000 2.267 194 M HA -0.190 4.291 4.480 0.001 0.000 0.263 194 M C 1.391 177.441 176.300 -0.416 0.000 1.063 194 M CA 1.650 56.716 55.300 -0.390 0.000 1.090 194 M CB -0.372 31.815 32.600 -0.689 0.000 1.392 194 M HN 0.158 nan 8.290 nan 0.000 0.422 195 F N 0.274 120.131 119.950 -0.155 0.000 2.502 195 F HA 0.174 4.701 4.527 0.001 0.000 0.298 195 F C 1.664 177.448 175.800 -0.028 0.000 1.111 195 F CA 0.864 58.803 58.000 -0.102 0.000 1.445 195 F CB -0.674 38.255 39.000 -0.119 0.000 1.081 195 F HN 0.267 nan 8.300 nan 0.000 0.558 196 G N -0.382 108.486 108.800 0.113 0.000 2.498 196 G HA2 -0.067 3.893 3.960 0.001 0.000 0.651 196 G HA3 -0.067 3.893 3.960 0.001 0.000 0.651 196 G C -2.936 171.940 174.900 -0.041 0.000 1.284 196 G CA -1.135 44.021 45.100 0.093 0.000 0.950 196 G HN -0.071 nan 8.290 nan 0.000 0.511 197 P HA 0.207 nan 4.420 nan 0.000 0.272 197 P C 0.055 177.131 177.300 -0.373 0.000 1.240 197 P CA -0.479 62.321 63.100 -0.500 0.000 0.791 197 P CB 0.397 31.900 31.700 -0.329 0.000 0.978 198 N N 1.146 119.471 118.700 -0.625 0.000 2.305 198 N HA -0.068 4.673 4.740 0.001 0.000 0.232 198 N C 0.974 176.365 175.510 -0.198 0.000 1.274 198 N CA 0.333 53.202 53.050 -0.302 0.000 0.870 198 N CB -0.184 38.087 38.487 -0.359 0.000 1.105 198 N HN 0.371 nan 8.380 nan 0.000 0.436 199 D N 0.236 120.571 120.400 -0.109 0.000 2.264 199 D HA -0.100 4.540 4.640 0.001 0.000 0.208 199 D C 0.518 176.763 176.300 -0.091 0.000 0.966 199 D CA 1.001 54.956 54.000 -0.076 0.000 0.864 199 D CB 0.020 40.794 40.800 -0.043 0.000 0.933 199 D HN 0.455 nan 8.370 nan 0.000 0.499 200 D N -0.010 120.318 120.400 -0.119 0.000 2.317 200 D HA -0.019 4.621 4.640 0.001 0.000 0.211 200 D C 0.250 176.471 176.300 -0.132 0.000 0.966 200 D CA 0.523 54.454 54.000 -0.114 0.000 0.876 200 D CB -0.131 40.599 40.800 -0.117 0.000 0.927 200 D HN 0.244 nan 8.370 nan 0.000 0.519 201 N N -0.749 117.844 118.700 -0.178 0.000 2.497 201 N HA 0.053 4.793 4.740 0.001 0.000 0.284 201 N C -0.838 174.590 175.510 -0.138 0.000 1.459 201 N CA -0.067 52.874 53.050 -0.182 0.000 0.899 201 N CB 1.159 39.467 38.487 -0.298 0.000 1.316 201 N HN -0.208 nan 8.380 nan 0.000 0.500 202 S N 1.067 116.710 115.700 -0.095 0.000 2.406 202 S HA 0.299 4.769 4.470 0.001 0.000 0.224 202 S C -1.682 172.899 174.600 -0.032 0.000 1.426 202 S CA -1.590 56.577 58.200 -0.054 0.000 1.179 202 S CB 0.525 63.696 63.200 -0.048 0.000 1.042 202 S HN 0.054 nan 8.310 nan 0.000 0.479 203 P HA -0.065 nan 4.420 nan 0.000 0.218 203 P C 0.781 178.075 177.300 -0.011 0.000 1.148 203 P CA 1.009 64.098 63.100 -0.018 0.000 0.822 203 P CB 0.088 31.783 31.700 -0.010 0.000 0.784 204 N N -0.768 117.934 118.700 0.004 0.000 2.463 204 N HA 0.001 4.742 4.740 0.001 0.000 0.181 204 N C 1.717 177.232 175.510 0.008 0.000 1.078 204 N CA 0.431 53.490 53.050 0.015 0.000 0.902 204 N CB -0.147 38.361 38.487 0.037 0.000 0.970 204 N HN 0.106 nan 8.380 nan 0.000 0.451 205 S N 1.291 116.990 115.700 -0.003 0.000 2.356 205 S HA -0.074 4.396 4.470 0.001 0.000 0.223 205 S C 2.185 176.764 174.600 -0.034 0.000 1.032 205 S CA 1.039 59.237 58.200 -0.004 0.000 1.005 205 S CB -0.191 63.004 63.200 -0.008 0.000 0.867 205 S HN 0.461 nan 8.310 nan 0.000 0.449 206 A N 2.115 124.899 122.820 -0.059 0.000 1.870 206 A HA -0.267 4.054 4.320 0.001 0.000 0.219 206 A C 2.151 179.635 177.584 -0.167 0.000 1.224 206 A CA 2.087 54.064 52.037 -0.100 0.000 0.650 206 A CB -0.723 18.216 19.000 -0.101 0.000 0.836 206 A HN 0.465 nan 8.150 nan 0.000 0.454 207 R N -0.929 119.444 120.500 -0.212 0.000 2.092 207 R HA -0.040 4.300 4.340 0.001 0.000 0.231 207 R C 2.634 178.816 176.300 -0.196 0.000 1.119 207 R CA 1.394 57.237 56.100 -0.428 0.000 0.970 207 R CB -0.333 29.698 30.300 -0.448 0.000 0.864 207 R HN 0.547 nan 8.270 nan 0.000 0.440 208 S N 1.051 116.759 115.700 0.014 0.000 2.368 208 S HA -0.062 4.408 4.470 0.001 0.000 0.224 208 S C 1.925 176.597 174.600 0.120 0.000 1.029 208 S CA 0.954 59.242 58.200 0.146 0.000 0.988 208 S CB -0.107 63.165 63.200 0.120 0.000 0.838 208 S HN 0.183 nan 8.310 nan 0.000 0.462 209 L N 0.871 122.113 121.223 0.031 0.000 2.017 209 L HA -0.122 4.218 4.340 0.001 0.000 0.208 209 L C 2.725 179.599 176.870 0.007 0.000 1.073 209 L CA 1.255 56.102 54.840 0.011 0.000 0.745 209 L CB -1.175 40.870 42.059 -0.023 0.000 0.894 209 L HN 0.273 nan 8.230 nan 0.000 0.432 210 T N -1.447 113.067 114.554 -0.067 0.000 2.720 210 T HA -0.201 4.149 4.350 0.001 0.000 0.268 210 T C 1.237 175.973 174.700 0.060 0.000 1.037 210 T CA 1.207 63.247 62.100 -0.100 0.000 1.144 210 T CB -0.252 68.436 68.868 -0.300 0.000 0.864 210 T HN 0.349 nan 8.240 nan 0.000 0.444 211 W N 1.481 122.881 121.300 0.167 0.000 3.292 211 W HA 0.341 5.001 4.660 0.001 0.000 0.263 211 W C 0.808 177.463 176.519 0.226 0.000 1.318 211 W CA -0.593 56.909 57.345 0.262 0.000 1.663 211 W CB -0.820 28.940 29.460 0.500 0.000 1.114 211 W HN 0.340 nan 8.180 nan 0.000 0.706 212 K N -0.700 119.881 120.400 0.302 0.000 3.016 212 K HA -0.264 4.056 4.320 0.001 0.000 0.262 212 K C 0.903 177.639 176.600 0.227 0.000 1.043 212 K CA 0.571 56.971 56.287 0.189 0.000 0.761 212 K CB -1.683 30.890 32.500 0.123 0.000 1.230 212 K HN 0.216 nan 8.250 nan 0.000 0.485 213 I N 0.313 121.055 120.570 0.286 0.000 2.193 213 I HA -0.161 4.009 4.170 0.001 0.000 0.240 213 I C 1.254 177.474 176.117 0.172 0.000 1.084 213 I CA 0.978 62.424 61.300 0.244 0.000 1.365 213 I CB 0.001 38.141 38.000 0.233 0.000 1.064 213 I HN 0.148 nan 8.210 nan 0.000 0.410 214 K N 1.189 121.676 120.400 0.146 0.000 2.248 214 K HA 0.197 4.517 4.320 0.001 0.000 0.281 214 K C 0.545 177.177 176.600 0.054 0.000 1.054 214 K CA -0.459 55.895 56.287 0.112 0.000 0.903 214 K CB 0.956 33.518 32.500 0.103 0.000 1.077 214 K HN -0.060 nan 8.250 nan 0.000 0.474 215 R N 2.861 123.382 120.500 0.035 0.000 2.206 215 R HA 0.174 4.515 4.340 0.001 0.000 0.198 215 R C -0.206 175.808 176.300 -0.477 0.000 0.986 215 R CA 0.610 56.605 56.100 -0.174 0.000 1.029 215 R CB 0.026 30.243 30.300 -0.139 0.000 0.966 215 R HN 0.458 nan 8.270 nan 0.000 0.487 216 F N -0.064 119.910 119.950 0.041 0.000 2.576 216 F HA 0.264 4.791 4.527 0.001 0.000 0.313 216 F C 0.743 176.560 175.800 0.028 0.000 1.078 216 F CA -1.267 56.750 58.000 0.028 0.000 0.921 216 F CB 1.382 40.395 39.000 0.022 0.000 1.232 216 F HN -0.213 nan 8.300 nan 0.000 0.459 217 T N -1.403 113.264 114.554 0.188 0.000 2.856 217 T HA 0.065 4.416 4.350 0.001 0.000 0.306 217 T C 1.003 175.769 174.700 0.111 0.000 1.062 217 T CA -0.555 61.610 62.100 0.108 0.000 1.083 217 T CB 0.556 69.458 68.868 0.058 0.000 0.984 217 T HN 0.530 nan 8.240 nan 0.000 0.542 218 N N 1.579 120.332 118.700 0.088 0.000 2.094 218 N HA -0.129 4.611 4.740 0.001 0.000 0.191 218 N C 1.383 176.926 175.510 0.055 0.000 1.023 218 N CA 1.623 54.736 53.050 0.105 0.000 0.857 218 N CB -0.569 37.972 38.487 0.090 0.000 1.013 218 N HN 0.670 nan 8.380 nan 0.000 0.426 219 D N 0.783 121.205 120.400 0.037 0.000 2.117 219 D HA -0.079 4.562 4.640 0.001 0.000 0.198 219 D C 1.767 178.055 176.300 -0.020 0.000 0.982 219 D CA 0.692 54.708 54.000 0.027 0.000 0.828 219 D CB -0.199 40.613 40.800 0.020 0.000 0.967 219 D HN 0.433 nan 8.370 nan 0.000 0.464 220 E N 0.366 120.564 120.200 -0.004 0.000 2.038 220 E HA -0.133 4.218 4.350 0.001 0.000 0.195 220 E C 2.370 178.897 176.600 -0.122 0.000 1.000 220 E CA 0.587 56.979 56.400 -0.013 0.000 0.803 220 E CB -0.088 29.683 29.700 0.118 0.000 0.750 220 E HN 0.239 nan 8.360 nan 0.000 0.448 221 L N 0.347 121.474 121.223 -0.160 0.000 2.046 221 L HA -0.193 4.147 4.340 0.001 0.000 0.208 221 L C 2.765 179.130 176.870 -0.843 0.000 1.077 221 L CA 1.213 55.829 54.840 -0.373 0.000 0.747 221 L CB -0.399 41.562 42.059 -0.164 0.000 0.896 221 L HN 0.098 nan 8.230 nan 0.000 0.432 222 R N 0.130 120.099 120.500 -0.885 0.000 2.096 222 R HA -0.251 4.089 4.340 0.001 0.000 0.235 222 R C 2.342 178.408 176.300 -0.390 0.000 1.127 222 R CA 1.722 57.280 56.100 -0.904 0.000 0.968 222 R CB -0.115 29.994 30.300 -0.319 0.000 0.861 222 R HN 0.221 nan 8.270 nan 0.000 0.440 223 Q N 0.731 120.435 119.800 -0.160 0.000 2.084 223 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 223 Q C 2.076 178.056 176.000 -0.035 0.000 0.978 223 Q CA 2.070 57.868 55.803 -0.008 0.000 0.844 223 Q CB -0.208 28.498 28.738 -0.053 0.000 0.898 223 Q HN 0.341 nan 8.270 nan 0.000 0.426 224 R N -1.025 119.414 120.500 -0.101 0.000 2.081 224 R HA -0.169 4.171 4.340 0.001 0.000 0.235 224 R C 2.121 178.373 176.300 -0.080 0.000 1.131 224 R CA 1.537 57.595 56.100 -0.070 0.000 0.960 224 R CB -0.589 29.628 30.300 -0.138 0.000 0.856 224 R HN 0.407 nan 8.270 nan 0.000 0.436 225 F N 0.767 120.531 119.950 -0.310 0.000 2.102 225 F HA -0.197 4.330 4.527 0.000 0.000 0.298 225 F C 1.915 177.593 175.800 -0.203 0.000 1.105 225 F CA 1.656 59.504 58.000 -0.252 0.000 1.239 225 F CB -0.504 38.301 39.000 -0.325 0.000 0.991 225 F HN -0.170 nan 8.300 nan 0.000 0.474 226 V N 0.877 120.616 119.914 -0.291 0.000 2.255 226 V HA -0.340 3.780 4.120 0.001 0.000 0.247 226 V C 2.194 178.206 176.094 -0.136 0.000 1.051 226 V CA 2.334 64.452 62.300 -0.304 0.000 1.018 226 V CB -0.793 30.812 31.823 -0.363 0.000 0.641 226 V HN 0.327 nan 8.190 nan 0.000 0.445 227 D N 0.212 120.641 120.400 0.049 0.000 2.123 227 D HA -0.154 4.486 4.640 0.001 0.000 0.196 227 D C 1.998 178.337 176.300 0.064 0.000 0.992 227 D CA 1.362 55.493 54.000 0.218 0.000 0.833 227 D CB -0.408 40.541 40.800 0.249 0.000 0.954 227 D HN 0.410 nan 8.370 nan 0.000 0.455 228 N N -0.413 118.242 118.700 -0.075 0.000 2.270 228 N HA -0.050 4.690 4.740 0.001 0.000 0.181 228 N C 1.650 177.055 175.510 -0.176 0.000 1.016 228 N CA 0.891 53.874 53.050 -0.111 0.000 0.870 228 N CB -0.245 38.167 38.487 -0.125 0.000 0.979 228 N HN 0.162 nan 8.380 nan 0.000 0.431 229 T N -0.098 114.253 114.554 -0.338 0.000 3.010 229 T HA 0.091 4.442 4.350 0.001 0.000 0.252 229 T C 2.129 176.758 174.700 -0.118 0.000 1.047 229 T CA 0.131 62.040 62.100 -0.319 0.000 1.140 229 T CB -0.087 68.297 68.868 -0.807 0.000 0.885 229 T HN -0.101 nan 8.240 nan 0.000 0.464 230 V N 2.672 122.467 119.914 -0.197 0.000 2.324 230 V HA -0.143 3.977 4.120 0.001 0.000 0.250 230 V C -0.567 175.439 176.094 -0.146 0.000 1.060 230 V CA 1.869 64.001 62.300 -0.280 0.000 1.042 230 V CB -1.517 29.877 31.823 -0.715 0.000 0.650 230 V HN 0.369 nan 8.190 nan 0.000 0.450 231 P HA -0.131 nan 4.420 nan 0.000 0.221 231 P C 1.691 178.992 177.300 0.001 0.000 1.150 231 P CA 1.179 64.267 63.100 -0.020 0.000 0.800 231 P CB -0.046 31.649 31.700 -0.009 0.000 0.787 232 Q N -0.765 119.057 119.800 0.036 0.000 2.119 232 Q HA -0.078 4.262 4.340 0.001 0.000 0.201 232 Q C 2.041 178.170 176.000 0.216 0.000 0.972 232 Q CA 1.153 57.020 55.803 0.106 0.000 0.847 232 Q CB -0.752 28.098 28.738 0.186 0.000 0.903 232 Q HN 0.110 nan 8.270 nan 0.000 0.433 233 V N 1.526 121.597 119.914 0.261 0.000 2.343 233 V HA -0.267 3.853 4.120 0.001 0.000 0.247 233 V C 1.915 178.029 176.094 0.034 0.000 1.051 233 V CA 2.002 64.420 62.300 0.197 0.000 1.036 233 V CB -0.537 31.321 31.823 0.059 0.000 0.654 233 V HN 0.358 nan 8.190 nan 0.000 0.451 234 E N -0.421 119.778 120.200 -0.001 0.000 2.110 234 E HA -0.213 4.138 4.350 0.001 0.000 0.193 234 E C 2.231 178.823 176.600 -0.013 0.000 0.988 234 E CA 1.341 57.728 56.400 -0.021 0.000 0.804 234 E CB -0.238 29.448 29.700 -0.024 0.000 0.745 234 E HN 0.518 nan 8.360 nan 0.000 0.458 235 M N 0.311 119.919 119.600 0.013 0.000 2.202 235 M HA -0.163 4.317 4.480 0.001 0.000 0.262 235 M C 1.867 178.151 176.300 -0.026 0.000 1.063 235 M CA 1.220 56.534 55.300 0.023 0.000 1.097 235 M CB -0.034 32.632 32.600 0.108 0.000 1.382 235 M HN 0.123 nan 8.290 nan 0.000 0.413 236 L N -0.919 120.263 121.223 -0.069 0.000 2.554 236 L HA 0.140 4.481 4.340 0.001 0.000 0.226 236 L C 1.303 178.107 176.870 -0.109 0.000 1.137 236 L CA 0.173 54.912 54.840 -0.167 0.000 0.863 236 L CB -0.459 41.430 42.059 -0.284 0.000 0.985 236 L HN 0.554 nan 8.230 nan 0.000 0.451 237 G N 0.017 108.777 108.800 -0.067 0.000 2.198 237 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 237 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 237 G C 0.242 175.112 174.900 -0.049 0.000 1.025 237 G CA 0.210 45.279 45.100 -0.052 0.000 0.769 237 G HN 0.115 nan 8.290 nan 0.000 0.507 238 M N 0.013 119.584 119.600 -0.048 0.000 2.753 238 M HA 0.651 5.131 4.480 0.001 0.000 0.299 238 M C 0.929 177.192 176.300 -0.061 0.000 1.219 238 M CA -0.035 55.242 55.300 -0.039 0.000 0.900 238 M CB 1.232 33.827 32.600 -0.009 0.000 1.628 238 M HN 0.545 nan 8.290 nan 0.000 0.502 239 T N -1.466 113.041 114.554 -0.078 0.000 2.942 239 T HA 0.771 5.122 4.350 0.001 0.000 0.289 239 T C -0.593 173.963 174.700 -0.241 0.000 1.044 239 T CA -0.805 61.213 62.100 -0.137 0.000 1.023 239 T CB 1.500 70.311 68.868 -0.095 0.000 1.123 239 T HN 0.346 nan 8.240 nan 0.000 0.512 240 V N 3.123 122.806 119.914 -0.386 0.000 2.427 240 V HA 0.430 4.551 4.120 0.001 0.000 0.286 240 V C -1.823 174.010 176.094 -0.435 0.000 1.034 240 V CA -1.978 59.893 62.300 -0.716 0.000 0.893 240 V CB 1.339 32.526 31.823 -1.059 0.000 0.982 240 V HN 0.859 nan 8.190 nan 0.000 0.452 241 P HA 0.193 nan 4.420 nan 0.000 0.225 241 P C -0.776 176.654 177.300 0.218 0.000 1.768 241 P CA 0.286 63.394 63.100 0.012 0.000 0.943 241 P CB -0.006 31.800 31.700 0.177 0.000 1.936 242 D N 1.221 121.669 120.400 0.081 0.000 2.336 242 D HA 0.230 4.871 4.640 0.001 0.000 0.248 242 D C -1.904 174.506 176.300 0.182 0.000 1.326 242 D CA -2.027 52.142 54.000 0.282 0.000 0.973 242 D CB 1.327 42.252 40.800 0.209 0.000 1.255 242 D HN -0.135 nan 8.370 nan 0.000 0.558 243 P HA -0.025 nan 4.420 nan 0.000 0.221 243 P C 0.356 177.755 177.300 0.165 0.000 1.145 243 P CA 0.808 63.991 63.100 0.138 0.000 0.795 243 P CB 0.425 32.195 31.700 0.116 0.000 0.775 244 D N -1.639 118.899 120.400 0.229 0.000 2.360 244 D HA 0.047 4.688 4.640 0.001 0.000 0.210 244 D C 0.682 177.204 176.300 0.369 0.000 1.047 244 D CA -0.100 54.064 54.000 0.274 0.000 0.854 244 D CB -0.132 40.821 40.800 0.255 0.000 0.936 244 D HN 0.132 nan 8.370 nan 0.000 0.514 245 L N 3.302 124.701 121.223 0.293 0.000 2.513 245 L HA 0.093 4.434 4.340 0.001 0.000 0.272 245 L C -0.157 176.915 176.870 0.336 0.000 1.187 245 L CA 0.584 55.578 54.840 0.258 0.000 0.895 245 L CB -0.042 42.084 42.059 0.112 0.000 1.147 245 L HN 0.136 nan 8.230 nan 0.000 0.483 246 H N 2.942 122.189 119.070 0.295 0.000 3.068 246 H HA 0.230 4.786 4.556 0.001 0.000 0.342 246 H C -1.608 173.949 175.328 0.383 0.000 1.284 246 H CA -1.039 55.196 56.048 0.311 0.000 1.181 246 H CB 0.260 30.128 29.762 0.176 0.000 1.898 246 H HN 0.540 nan 8.280 nan 0.000 0.540 247 F N 1.809 121.883 119.950 0.206 0.000 2.456 247 F HA 0.176 4.703 4.527 0.001 0.000 0.358 247 F C 0.057 175.859 175.800 0.002 0.000 1.095 247 F CA 0.037 57.944 58.000 -0.156 0.000 1.216 247 F CB 0.785 39.566 39.000 -0.365 0.000 1.125 247 F HN 0.614 nan 8.300 nan 0.000 0.549 248 D N 4.311 124.239 120.400 -0.787 0.000 2.472 248 D HA 0.180 4.820 4.640 0.001 0.000 0.234 248 D C 0.714 176.582 176.300 -0.719 0.000 1.088 248 D CA -0.248 53.472 54.000 -0.467 0.000 0.882 248 D CB 1.247 41.868 40.800 -0.298 0.000 1.037 248 D HN 0.585 nan 8.370 nan 0.000 0.520 249 T N 2.162 116.519 114.554 -0.327 0.000 2.833 249 T HA -0.195 4.156 4.350 0.001 0.000 0.269 249 T C 1.567 176.198 174.700 -0.115 0.000 1.054 249 T CA 1.394 63.432 62.100 -0.102 0.000 1.135 249 T CB -0.056 68.872 68.868 0.100 0.000 0.869 249 T HN 0.581 nan 8.240 nan 0.000 0.466 250 E N 1.559 121.696 120.200 -0.105 0.000 2.070 250 E HA -0.193 4.157 4.350 0.001 0.000 0.197 250 E C 2.139 178.688 176.600 -0.085 0.000 1.004 250 E CA 1.879 58.238 56.400 -0.069 0.000 0.805 250 E CB -0.096 29.576 29.700 -0.047 0.000 0.744 250 E HN 0.622 nan 8.360 nan 0.000 0.451 251 S N -1.840 113.778 115.700 -0.137 0.000 2.517 251 S HA 0.245 4.715 4.470 0.001 0.000 0.214 251 S C 1.575 176.068 174.600 -0.178 0.000 0.991 251 S CA 0.331 58.481 58.200 -0.084 0.000 0.906 251 S CB 0.637 63.837 63.200 0.001 0.000 0.789 251 S HN 0.604 nan 8.310 nan 0.000 0.513 252 G N 1.383 109.982 108.800 -0.334 0.000 2.153 252 G HA2 -0.207 3.754 3.960 0.001 0.000 0.252 252 G HA3 -0.207 3.754 3.960 0.001 0.000 0.252 252 G C -0.095 174.490 174.900 -0.525 0.000 0.994 252 G CA 0.409 45.307 45.100 -0.337 0.000 0.698 252 G HN 0.666 nan 8.290 nan 0.000 0.521 253 H N -1.461 117.314 119.070 -0.493 0.000 2.731 253 H HA 0.456 5.012 4.556 0.001 0.000 0.368 253 H C -0.435 174.609 175.328 -0.473 0.000 1.168 253 H CA -0.948 54.933 56.048 -0.277 0.000 1.181 253 H CB 1.060 30.758 29.762 -0.107 0.000 1.743 253 H HN 0.085 nan 8.280 nan 0.000 0.547 254 Y N 1.754 122.157 120.300 0.171 0.000 2.496 254 Y HA 0.049 4.600 4.550 0.001 0.000 0.334 254 Y C 1.004 176.953 175.900 0.082 0.000 1.080 254 Y CA 0.098 58.283 58.100 0.142 0.000 1.355 254 Y CB 0.245 38.845 38.460 0.233 0.000 1.193 254 Y HN 0.166 nan 8.280 nan 0.000 0.523 255 R N 4.958 125.444 120.500 -0.024 0.000 2.349 255 R HA 0.377 4.717 4.340 0.001 0.000 0.299 255 R C -0.826 175.489 176.300 0.025 0.000 1.027 255 R CA -0.575 55.437 56.100 -0.145 0.000 0.958 255 R CB 0.339 30.389 30.300 -0.418 0.000 1.047 255 R HN 0.675 nan 8.270 nan 0.000 0.468 256 F N -1.797 118.170 119.950 0.027 0.000 2.640 256 F HA 0.779 5.307 4.527 0.001 0.000 0.324 256 F C 0.573 176.498 175.800 0.209 0.000 1.077 256 F CA -1.483 56.590 58.000 0.123 0.000 0.965 256 F CB 0.648 39.722 39.000 0.123 0.000 1.351 256 F HN 0.471 nan 8.300 nan 0.000 0.487 257 G N -0.040 109.075 108.800 0.525 0.000 2.616 257 G HA2 0.373 4.333 3.960 0.001 0.000 0.268 257 G HA3 0.373 4.333 3.960 0.001 0.000 0.268 257 G C -1.168 173.989 174.900 0.428 0.000 1.213 257 G CA -0.490 44.877 45.100 0.444 0.000 0.926 257 G HN 0.786 nan 8.290 nan 0.000 0.523 258 E N -0.698 119.618 120.200 0.193 0.000 2.344 258 E HA 0.181 4.531 4.350 0.001 0.000 0.270 258 E C 0.462 177.004 176.600 -0.097 0.000 1.021 258 E CA -0.135 56.320 56.400 0.091 0.000 0.887 258 E CB 0.414 30.139 29.700 0.042 0.000 0.997 258 E HN 0.251 nan 8.360 nan 0.000 0.429 259 I N 3.047 123.538 120.570 -0.132 0.000 2.634 259 I HA -0.036 4.134 4.170 0.001 0.000 0.284 259 I C 0.585 176.214 176.117 -0.813 0.000 1.124 259 I CA 0.116 61.070 61.300 -0.577 0.000 1.417 259 I CB 0.547 37.946 38.000 -1.003 0.000 1.396 259 I HN 0.481 nan 8.210 nan 0.000 0.571 260 D N 5.774 125.770 120.400 -0.673 0.000 2.416 260 D HA -0.005 4.636 4.640 0.001 0.000 0.240 260 D C 0.515 176.616 176.300 -0.332 0.000 1.250 260 D CA 0.040 53.790 54.000 -0.416 0.000 0.967 260 D CB 0.185 40.802 40.800 -0.304 0.000 1.059 260 D HN 0.350 nan 8.370 nan 0.000 0.512 261 W N 1.925 123.244 121.300 0.033 0.000 2.467 261 W HA -0.075 4.585 4.660 0.001 0.000 0.275 261 W C 2.316 178.919 176.519 0.141 0.000 1.239 261 W CA -0.319 57.088 57.345 0.105 0.000 1.266 261 W CB 0.062 29.554 29.460 0.053 0.000 1.112 261 W HN 0.390 nan 8.180 nan 0.000 0.576 262 Q N 1.390 121.332 119.800 0.236 0.000 2.050 262 Q HA -0.254 4.086 4.340 0.001 0.000 0.202 262 Q C 2.031 178.098 176.000 0.112 0.000 0.980 262 Q CA 2.018 57.910 55.803 0.147 0.000 0.840 262 Q CB -0.485 28.299 28.738 0.078 0.000 0.898 262 Q HN 0.461 nan 8.270 nan 0.000 0.424 263 E N -0.690 119.557 120.200 0.078 0.000 2.058 263 E HA -0.200 4.150 4.350 0.001 0.000 0.194 263 E C 1.954 178.627 176.600 0.121 0.000 0.997 263 E CA 1.137 57.576 56.400 0.064 0.000 0.801 263 E CB -0.360 29.361 29.700 0.035 0.000 0.746 263 E HN 0.325 nan 8.360 nan 0.000 0.450 264 F N 2.182 122.156 119.950 0.041 0.000 2.091 264 F HA -0.243 4.284 4.527 0.001 0.000 0.299 264 F C 2.059 177.919 175.800 0.100 0.000 1.103 264 F CA 1.940 59.998 58.000 0.097 0.000 1.228 264 F CB -0.442 38.695 39.000 0.228 0.000 0.984 264 F HN 0.052 nan 8.300 nan 0.000 0.477 265 N N -0.040 118.724 118.700 0.108 0.000 2.216 265 N HA -0.158 4.582 4.740 0.001 0.000 0.183 265 N C 1.732 177.182 175.510 -0.099 0.000 1.017 265 N CA 1.068 54.093 53.050 -0.041 0.000 0.861 265 N CB -0.056 38.492 38.487 0.101 0.000 0.986 265 N HN 0.328 nan 8.380 nan 0.000 0.428 266 E N 0.758 120.929 120.200 -0.047 0.000 2.070 266 E HA -0.132 4.218 4.350 0.001 0.000 0.197 266 E C 2.151 178.677 176.600 -0.124 0.000 1.004 266 E CA 0.734 57.093 56.400 -0.068 0.000 0.805 266 E CB -0.440 29.236 29.700 -0.041 0.000 0.744 266 E HN 0.188 nan 8.360 nan 0.000 0.451 267 V N 2.267 122.089 119.914 -0.154 0.000 2.270 267 V HA -0.226 3.894 4.120 0.001 0.000 0.245 267 V C 2.566 178.505 176.094 -0.259 0.000 1.043 267 V CA 1.811 63.996 62.300 -0.192 0.000 1.014 267 V CB -0.735 30.999 31.823 -0.149 0.000 0.645 267 V HN 0.344 nan 8.190 nan 0.000 0.447 268 I N -1.034 119.308 120.570 -0.378 0.000 2.567 268 I HA -0.110 4.060 4.170 0.001 0.000 0.257 268 I C 1.495 177.446 176.117 -0.277 0.000 1.184 268 I CA 1.700 62.761 61.300 -0.398 0.000 1.451 268 I CB -0.484 37.183 38.000 -0.555 0.000 1.089 268 I HN 0.244 nan 8.210 nan 0.000 0.441 269 N N 1.596 120.168 118.700 -0.213 0.000 2.276 269 N HA 0.166 4.907 4.740 0.001 0.000 0.212 269 N C 1.203 176.643 175.510 -0.116 0.000 1.127 269 N CA 0.886 53.850 53.050 -0.144 0.000 0.834 269 N CB 0.985 39.407 38.487 -0.107 0.000 1.014 269 N HN 0.678 nan 8.380 nan 0.000 0.491 270 G N 1.153 109.873 108.800 -0.133 0.000 2.157 270 G HA2 -0.274 3.686 3.960 0.001 0.000 0.239 270 G HA3 -0.274 3.686 3.960 0.001 0.000 0.239 270 G C 0.600 175.455 174.900 -0.074 0.000 0.982 270 G CA -0.339 44.706 45.100 -0.091 0.000 0.650 270 G HN 0.377 nan 8.290 nan 0.000 0.527 271 R N 0.275 120.721 120.500 -0.090 0.000 2.700 271 R HA 0.407 4.747 4.340 0.001 0.000 0.399 271 R C 1.384 177.626 176.300 -0.096 0.000 1.115 271 R CA 0.195 56.249 56.100 -0.076 0.000 1.058 271 R CB 0.705 30.968 30.300 -0.060 0.000 1.389 271 R HN 0.339 nan 8.270 nan 0.000 0.582 272 G N 0.178 108.900 108.800 -0.129 0.000 2.510 272 G HA2 0.178 4.138 3.960 0.001 0.000 0.280 272 G HA3 0.178 4.138 3.960 0.001 0.000 0.280 272 G C 0.968 175.760 174.900 -0.181 0.000 1.386 272 G CA -0.574 44.407 45.100 -0.197 0.000 1.047 272 G HN 0.031 nan 8.290 nan 0.000 0.527 273 I N -1.093 119.314 120.570 -0.272 0.000 2.286 273 I HA -0.099 4.071 4.170 0.001 0.000 0.245 273 I C 1.704 177.761 176.117 -0.100 0.000 1.104 273 I CA 0.997 62.188 61.300 -0.181 0.000 1.397 273 I CB 0.021 37.891 38.000 -0.218 0.000 1.072 273 I HN 0.265 nan 8.210 nan 0.000 0.417 274 C N 0.261 119.504 119.300 -0.096 0.000 3.243 274 C HA 0.207 4.667 4.460 0.001 0.000 0.286 274 C C 1.983 176.990 174.990 0.028 0.000 1.373 274 C CA -0.711 58.302 59.018 -0.008 0.000 1.749 274 C CB -1.451 26.313 27.740 0.040 0.000 2.313 274 C HN 0.439 nan 8.230 nan 0.000 0.644 275 N N 2.167 120.878 118.700 0.018 0.000 2.037 275 N HA -0.253 4.487 4.740 0.001 0.000 0.196 275 N C 1.707 177.258 175.510 0.068 0.000 1.034 275 N CA 1.712 54.812 53.050 0.083 0.000 0.861 275 N CB -0.303 38.198 38.487 0.024 0.000 1.039 275 N HN 0.508 nan 8.380 nan 0.000 0.427 276 Q N 0.726 120.541 119.800 0.025 0.000 2.050 276 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 276 Q C 1.538 177.549 176.000 0.019 0.000 0.980 276 Q CA 1.584 57.397 55.803 0.017 0.000 0.840 276 Q CB -0.183 28.557 28.738 0.004 0.000 0.898 276 Q HN 0.365 nan 8.270 nan 0.000 0.424 277 E N -0.583 119.630 120.200 0.021 0.000 2.077 277 E HA -0.144 4.207 4.350 0.001 0.000 0.193 277 E C 2.003 178.614 176.600 0.017 0.000 0.989 277 E CA 1.097 57.510 56.400 0.021 0.000 0.800 277 E CB -0.034 29.682 29.700 0.027 0.000 0.746 277 E HN 0.201 nan 8.360 nan 0.000 0.452 278 R N 0.175 120.688 120.500 0.022 0.000 2.073 278 R HA -0.056 4.284 4.340 0.001 0.000 0.234 278 R C 2.445 178.716 176.300 -0.049 0.000 1.134 278 R CA 1.012 57.101 56.100 -0.019 0.000 0.952 278 R CB -0.875 29.405 30.300 -0.034 0.000 0.850 278 R HN 0.280 nan 8.270 nan 0.000 0.433 279 L N 0.753 121.965 121.223 -0.019 0.000 2.109 279 L HA -0.149 4.191 4.340 0.001 0.000 0.207 279 L C 1.865 178.722 176.870 -0.022 0.000 1.086 279 L CA 1.057 55.877 54.840 -0.034 0.000 0.760 279 L CB -0.483 41.576 42.059 -0.000 0.000 0.910 279 L HN 0.078 nan 8.230 nan 0.000 0.437 280 D N 0.486 120.885 120.400 -0.002 0.000 2.104 280 D HA -0.182 4.459 4.640 0.001 0.000 0.194 280 D C 2.222 178.533 176.300 0.017 0.000 0.994 280 D CA 1.596 55.601 54.000 0.009 0.000 0.830 280 D CB -0.049 40.759 40.800 0.013 0.000 0.959 280 D HN 0.288 nan 8.370 nan 0.000 0.452 281 A N 1.293 124.121 122.820 0.012 0.000 1.865 281 A HA -0.204 4.116 4.320 0.001 0.000 0.217 281 A C 2.048 179.654 177.584 0.036 0.000 1.191 281 A CA 1.607 53.657 52.037 0.020 0.000 0.623 281 A CB -0.288 18.718 19.000 0.010 0.000 0.826 281 A HN 0.026 nan 8.150 nan 0.000 0.444 282 K N -0.157 120.255 120.400 0.020 0.000 2.097 282 K HA -0.063 4.258 4.320 0.001 0.000 0.205 282 K C 2.064 178.726 176.600 0.104 0.000 1.050 282 K CA 1.280 57.604 56.287 0.061 0.000 0.938 282 K CB -0.446 32.054 32.500 -0.000 0.000 0.718 282 K HN 0.512 nan 8.250 nan 0.000 0.442 283 R N 0.967 121.497 120.500 0.049 0.000 2.081 283 R HA -0.089 4.251 4.340 0.001 0.000 0.235 283 R C 2.421 178.808 176.300 0.146 0.000 1.131 283 R CA 1.389 57.543 56.100 0.091 0.000 0.960 283 R CB -0.165 30.156 30.300 0.035 0.000 0.856 283 R HN 0.183 nan 8.270 nan 0.000 0.436 284 K N 0.589 121.048 120.400 0.098 0.000 2.026 284 K HA -0.132 4.188 4.320 0.001 0.000 0.208 284 K C 2.063 178.727 176.600 0.106 0.000 1.048 284 K CA 1.470 57.811 56.287 0.090 0.000 0.929 284 K CB -0.119 32.416 32.500 0.059 0.000 0.713 284 K HN 0.146 nan 8.250 nan 0.000 0.439 285 A N 1.480 124.370 122.820 0.117 0.000 1.908 285 A HA -0.214 4.106 4.320 0.001 0.000 0.218 285 A C 2.035 179.704 177.584 0.142 0.000 1.181 285 A CA 1.411 53.515 52.037 0.112 0.000 0.627 285 A CB -1.132 17.937 19.000 0.114 0.000 0.818 285 A HN 0.757 nan 8.150 nan 0.000 0.445 286 W N 0.790 122.120 121.300 0.050 0.000 2.354 286 W HA -0.168 4.493 4.660 0.001 0.000 0.315 286 W C 1.886 178.428 176.519 0.038 0.000 1.206 286 W CA 1.988 59.369 57.345 0.059 0.000 1.290 286 W CB -0.335 29.187 29.460 0.104 0.000 1.152 286 W HN 0.546 nan 8.180 nan 0.000 0.489 287 E N 0.171 120.460 120.200 0.148 0.000 2.051 287 E HA -0.240 4.110 4.350 0.001 0.000 0.192 287 E C 1.932 178.533 176.600 0.002 0.000 0.991 287 E CA 1.723 58.155 56.400 0.053 0.000 0.799 287 E CB -0.436 29.337 29.700 0.121 0.000 0.748 287 E HN 0.382 nan 8.360 nan 0.000 0.449 288 E N -0.190 120.035 120.200 0.041 0.000 2.274 288 E HA -0.075 4.275 4.350 0.001 0.000 0.194 288 E C 1.926 178.567 176.600 0.068 0.000 0.996 288 E CA 0.684 57.141 56.400 0.096 0.000 0.840 288 E CB 0.040 29.800 29.700 0.100 0.000 0.772 288 E HN 0.282 nan 8.360 nan 0.000 0.491 289 G N 0.590 109.315 108.800 -0.124 0.000 2.880 289 G HA2 -0.110 3.850 3.960 0.001 0.000 0.209 289 G HA3 -0.110 3.850 3.960 0.001 0.000 0.209 289 G C 1.417 176.032 174.900 -0.474 0.000 1.157 289 G CA 0.255 45.155 45.100 -0.333 0.000 0.779 289 G HN 0.103 nan 8.290 nan 0.000 0.539 290 T N 1.174 115.520 114.554 -0.346 0.000 2.665 290 T HA -0.184 4.166 4.350 0.001 0.000 0.268 290 T C 2.075 176.658 174.700 -0.194 0.000 1.035 290 T CA 1.533 63.435 62.100 -0.330 0.000 1.151 290 T CB -0.335 68.420 68.868 -0.188 0.000 0.862 290 T HN 0.758 nan 8.240 nan 0.000 0.438 291 W N 1.602 122.814 121.300 -0.147 0.000 2.374 291 W HA -0.057 4.603 4.660 0.000 0.000 0.288 291 W C 1.480 177.938 176.519 -0.102 0.000 1.218 291 W CA 0.403 57.686 57.345 -0.103 0.000 1.245 291 W CB -1.466 27.948 29.460 -0.076 0.000 1.126 291 W HN 0.097 nan 8.180 nan 0.000 0.545 292 V N 2.487 121.783 119.914 -1.030 0.000 2.307 292 V HA -0.267 3.854 4.120 0.001 0.000 0.245 292 V C 2.907 178.726 176.094 -0.458 0.000 1.045 292 V CA 2.341 64.073 62.300 -0.945 0.000 1.024 292 V CB -0.894 30.309 31.823 -1.034 0.000 0.651 292 V HN 0.079 nan 8.190 nan 0.000 0.449 293 R N -0.019 120.238 120.500 -0.404 0.000 2.081 293 R HA -0.172 4.168 4.340 0.001 0.000 0.235 293 R C 2.275 178.473 176.300 -0.171 0.000 1.131 293 R CA 1.685 57.618 56.100 -0.279 0.000 0.960 293 R CB -0.321 29.775 30.300 -0.341 0.000 0.856 293 R HN 0.610 nan 8.270 nan 0.000 0.436 294 E N 0.450 120.566 120.200 -0.140 0.000 2.150 294 E HA -0.141 4.210 4.350 0.001 0.000 0.193 294 E C 1.999 178.589 176.600 -0.017 0.000 0.985 294 E CA 0.958 57.327 56.400 -0.051 0.000 0.814 294 E CB -0.029 29.666 29.700 -0.009 0.000 0.752 294 E HN 0.362 nan 8.360 nan 0.000 0.466 295 A N 1.529 124.331 122.820 -0.031 0.000 1.873 295 A HA -0.096 4.224 4.320 0.001 0.000 0.215 295 A C 2.412 179.996 177.584 -0.001 0.000 1.186 295 A CA 1.596 53.635 52.037 0.004 0.000 0.616 295 A CB -0.680 18.316 19.000 -0.007 0.000 0.823 295 A HN 0.293 nan 8.150 nan 0.000 0.442 296 A N -0.551 122.235 122.820 -0.057 0.000 1.908 296 A HA -0.064 4.257 4.320 0.001 0.000 0.218 296 A C 2.153 179.751 177.584 0.024 0.000 1.181 296 A CA 1.830 53.850 52.037 -0.029 0.000 0.627 296 A CB -0.630 18.322 19.000 -0.081 0.000 0.818 296 A HN 0.691 nan 8.150 nan 0.000 0.445 297 L N -0.308 120.914 121.223 -0.003 0.000 2.027 297 L HA -0.010 4.330 4.340 0.001 0.000 0.206 297 L C 2.643 179.527 176.870 0.024 0.000 1.074 297 L CA 2.279 57.122 54.840 0.006 0.000 0.745 297 L CB -0.822 41.232 42.059 -0.008 0.000 0.898 297 L HN 0.317 nan 8.230 nan 0.000 0.433 298 A N -1.746 121.094 122.820 0.034 0.000 2.015 298 A HA -0.267 4.053 4.320 0.001 0.000 0.219 298 A C 2.225 179.844 177.584 0.057 0.000 1.163 298 A CA 1.663 53.723 52.037 0.039 0.000 0.646 298 A CB -0.975 18.051 19.000 0.044 0.000 0.806 298 A HN 0.742 nan 8.150 nan 0.000 0.448 299 H N -0.284 118.780 119.070 -0.010 0.000 2.363 299 H HA 0.170 4.726 4.556 0.000 0.000 0.301 299 H C 2.178 177.500 175.328 -0.009 0.000 1.074 299 H CA 1.578 57.621 56.048 -0.008 0.000 1.354 299 H CB -0.194 29.561 29.762 -0.013 0.000 1.397 299 H HN 0.363 nan 8.280 nan 0.000 0.516 300 A N 0.466 123.302 122.820 0.027 0.000 1.908 300 A HA -0.264 4.056 4.320 0.001 0.000 0.218 300 A C 2.244 179.787 177.584 -0.069 0.000 1.181 300 A CA 2.011 54.034 52.037 -0.024 0.000 0.627 300 A CB -0.603 18.407 19.000 0.017 0.000 0.818 300 A HN 0.666 nan 8.150 nan 0.000 0.445 301 Q N -0.075 119.695 119.800 -0.050 0.000 2.167 301 Q HA -0.045 4.295 4.340 0.001 0.000 0.202 301 Q C 0.648 176.607 176.000 -0.069 0.000 0.970 301 Q CA 0.834 56.610 55.803 -0.045 0.000 0.855 301 Q CB -0.077 28.647 28.738 -0.022 0.000 0.911 301 Q HN 0.605 nan 8.270 nan 0.000 0.438 302 K N 0.000 120.335 120.400 -0.109 0.000 2.780 302 K HA 0.000 4.320 4.320 0.001 0.000 0.191 302 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 302 K CB 0.000 32.418 32.500 -0.137 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543