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 3fnf_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSX DATA SEQUENCE XXXXXXXXXX GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.727 174.700 0.045 0.000 1.109 2 T CA 0.000 62.121 62.100 0.035 0.000 1.349 2 T CB 0.000 68.881 68.868 0.022 0.000 0.612 3 G N 0.449 109.274 108.800 0.041 0.000 3.313 3 G HA2 0.273 4.232 3.960 -0.001 0.000 0.563 3 G HA3 0.273 4.232 3.960 -0.001 0.000 0.563 3 G C 0.657 175.602 174.900 0.074 0.000 1.037 3 G CA 0.365 45.493 45.100 0.046 0.000 0.848 3 G HN 1.766 nan 8.290 nan 0.000 0.416 4 L N 2.063 123.332 121.223 0.077 0.000 2.079 4 L HA 0.073 4.412 4.340 -0.001 0.000 0.210 4 L C 2.085 179.036 176.870 0.135 0.000 1.081 4 L CA 1.812 56.728 54.840 0.128 0.000 0.752 4 L CB -0.050 42.070 42.059 0.101 0.000 0.896 4 L HN 0.565 nan 8.230 nan 0.000 0.433 5 L N -0.545 120.730 121.223 0.086 0.000 2.965 5 L HA 0.260 4.599 4.340 -0.001 0.000 0.254 5 L C -0.139 176.759 176.870 0.047 0.000 1.220 5 L CA -0.285 54.595 54.840 0.067 0.000 1.023 5 L CB -1.010 41.080 42.059 0.052 0.000 1.355 5 L HN 0.084 nan 8.230 nan 0.000 0.545 6 D N 0.635 121.066 120.400 0.051 0.000 2.586 6 D HA 0.321 4.960 4.640 -0.001 0.000 0.234 6 D C 1.510 177.827 176.300 0.027 0.000 1.132 6 D CA 1.722 55.744 54.000 0.037 0.000 0.860 6 D CB 0.632 41.458 40.800 0.043 0.000 1.159 6 D HN 0.442 nan 8.370 nan 0.000 0.490 7 G N 2.994 111.805 108.800 0.018 0.000 2.267 7 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.257 7 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.257 7 G C 0.379 175.285 174.900 0.010 0.000 0.998 7 G CA 0.298 45.406 45.100 0.012 0.000 0.620 7 G HN 0.550 nan 8.290 nan 0.000 0.529 8 K N 1.241 121.649 120.400 0.013 0.000 2.350 8 K HA 0.370 4.690 4.320 -0.001 0.000 0.279 8 K C 0.458 177.062 176.600 0.006 0.000 1.027 8 K CA -0.168 56.125 56.287 0.011 0.000 0.969 8 K CB 0.503 33.013 32.500 0.017 0.000 0.954 8 K HN 0.284 nan 8.250 nan 0.000 0.474 9 R N 3.536 124.038 120.500 0.003 0.000 2.255 9 R HA 0.433 4.772 4.340 -0.001 0.000 0.326 9 R C -0.210 176.089 176.300 -0.002 0.000 0.986 9 R CA -0.466 55.633 56.100 -0.001 0.000 0.847 9 R CB 0.516 30.814 30.300 -0.003 0.000 1.111 9 R HN 0.497 nan 8.270 nan 0.000 0.452 10 I N 3.792 124.361 120.570 -0.003 0.000 2.499 10 I HA 0.215 4.384 4.170 -0.001 0.000 0.288 10 I C -0.472 175.642 176.117 -0.005 0.000 1.048 10 I CA -1.047 60.253 61.300 -0.001 0.000 1.062 10 I CB 2.222 40.226 38.000 0.006 0.000 1.238 10 I HN 0.280 nan 8.210 nan 0.000 0.426 11 L N 8.053 129.274 121.223 -0.003 0.000 2.292 11 L HA 0.576 4.915 4.340 -0.001 0.000 0.284 11 L C -0.949 175.925 176.870 0.006 0.000 1.065 11 L CA -0.205 54.633 54.840 -0.003 0.000 0.806 11 L CB 1.471 43.527 42.059 -0.006 0.000 1.175 11 L HN 0.335 nan 8.230 nan 0.000 0.431 12 V N 5.134 125.048 119.914 0.000 0.000 2.409 12 V HA 0.384 4.504 4.120 -0.001 0.000 0.290 12 V C 0.282 176.379 176.094 0.005 0.000 1.017 12 V CA -0.511 61.793 62.300 0.006 0.000 0.841 12 V CB 1.670 33.488 31.823 -0.009 0.000 1.003 12 V HN 0.960 nan 8.190 nan 0.000 0.426 13 S N 2.881 118.586 115.700 0.008 0.000 2.713 13 S HA 0.832 5.301 4.470 -0.001 0.000 0.283 13 S C 1.010 175.610 174.600 -0.000 0.000 1.161 13 S CA 0.230 58.427 58.200 -0.005 0.000 0.999 13 S CB 1.689 64.865 63.200 -0.040 0.000 1.039 13 S HN 2.154 nan 8.310 nan 0.000 0.548 14 G N -0.025 108.780 108.800 0.008 0.000 2.175 14 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.244 14 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.244 14 G C -0.001 174.939 174.900 0.067 0.000 0.982 14 G CA -0.079 45.036 45.100 0.024 0.000 0.641 14 G HN 0.831 nan 8.290 nan 0.000 0.527 15 I N 0.784 121.399 120.570 0.076 0.000 2.587 15 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 15 I C 1.464 177.643 176.117 0.103 0.000 1.134 15 I CA 0.140 61.508 61.300 0.112 0.000 1.410 15 I CB 0.833 38.907 38.000 0.123 0.000 1.392 15 I HN 0.162 nan 8.210 nan 0.000 0.545 16 I N 4.577 125.207 120.570 0.100 0.000 4.398 16 I HA 0.075 4.245 4.170 -0.001 0.000 0.310 16 I C 0.844 176.989 176.117 0.048 0.000 1.232 16 I CA 0.850 62.196 61.300 0.077 0.000 1.312 16 I CB 0.639 38.691 38.000 0.086 0.000 1.347 16 I HN 0.712 nan 8.210 nan 0.000 0.454 17 T N -2.254 112.320 114.554 0.033 0.000 2.742 17 T HA 0.321 4.670 4.350 -0.001 0.000 0.282 17 T C 0.333 174.946 174.700 -0.145 0.000 1.025 17 T CA 0.166 62.243 62.100 -0.039 0.000 1.020 17 T CB 1.069 69.909 68.868 -0.047 0.000 1.317 17 T HN 0.180 nan 8.240 nan 0.000 0.538 18 D N -0.333 119.851 120.400 -0.361 0.000 2.340 18 D HA 0.105 4.744 4.640 -0.001 0.000 0.220 18 D C 1.417 177.401 176.300 -0.527 0.000 1.039 18 D CA 0.093 53.533 54.000 -0.934 0.000 0.866 18 D CB -0.286 39.847 40.800 -1.113 0.000 0.913 18 D HN 0.345 nan 8.370 nan 0.000 0.523 19 S N -0.433 115.169 115.700 -0.163 0.000 2.486 19 S HA 0.050 4.519 4.470 -0.001 0.000 0.220 19 S C 0.726 175.406 174.600 0.133 0.000 1.011 19 S CA -0.353 57.868 58.200 0.035 0.000 0.921 19 S CB -0.002 63.197 63.200 -0.001 0.000 0.785 19 S HN 0.171 nan 8.310 nan 0.000 0.517 20 S N 2.065 117.825 115.700 0.099 0.000 2.593 20 S HA 0.063 4.533 4.470 -0.001 0.000 0.300 20 S C 1.386 176.139 174.600 0.254 0.000 1.267 20 S CA -0.066 58.225 58.200 0.151 0.000 1.065 20 S CB 0.079 63.366 63.200 0.145 0.000 0.807 20 S HN 0.292 nan 8.310 nan 0.000 0.499 21 I N 2.476 123.163 120.570 0.194 0.000 2.194 21 I HA -0.311 3.858 4.170 -0.001 0.000 0.246 21 I C 2.550 178.794 176.117 0.212 0.000 1.093 21 I CA 1.625 63.047 61.300 0.203 0.000 1.355 21 I CB -0.597 37.481 38.000 0.130 0.000 1.046 21 I HN 0.819 nan 8.210 nan 0.000 0.413 22 A N 0.561 123.477 122.820 0.160 0.000 1.948 22 A HA -0.292 4.028 4.320 -0.001 0.000 0.220 22 A C 2.230 179.883 177.584 0.115 0.000 1.177 22 A CA 1.745 53.854 52.037 0.119 0.000 0.636 22 A CB -1.028 18.025 19.000 0.089 0.000 0.815 22 A HN 0.499 nan 8.150 nan 0.000 0.449 23 F N 0.295 120.241 119.950 -0.007 0.000 2.134 23 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 23 F C 2.416 178.107 175.800 -0.182 0.000 1.097 23 F CA 2.098 60.027 58.000 -0.119 0.000 1.264 23 F CB -0.321 38.560 39.000 -0.197 0.000 1.001 23 F HN 0.393 nan 8.300 nan 0.000 0.479 24 H N -0.065 119.174 119.070 0.282 0.000 2.428 24 H HA -0.023 4.532 4.556 -0.001 0.000 0.296 24 H C 2.476 177.834 175.328 0.050 0.000 1.062 24 H CA 1.807 57.959 56.048 0.173 0.000 1.350 24 H CB -0.322 29.539 29.762 0.165 0.000 1.403 24 H HN 0.339 nan 8.280 nan 0.000 0.533 25 I N 0.861 121.515 120.570 0.141 0.000 2.179 25 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 25 I C 2.881 178.997 176.117 -0.002 0.000 1.088 25 I CA 1.008 62.352 61.300 0.074 0.000 1.357 25 I CB -0.327 37.717 38.000 0.074 0.000 1.051 25 I HN 0.137 nan 8.210 nan 0.000 0.409 26 A N 0.931 123.708 122.820 -0.073 0.000 1.865 26 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 26 A C 2.443 179.916 177.584 -0.185 0.000 1.191 26 A CA 2.148 54.095 52.037 -0.150 0.000 0.623 26 A CB -0.775 18.080 19.000 -0.242 0.000 0.826 26 A HN 0.388 nan 8.150 nan 0.000 0.444 27 R N -0.342 119.997 120.500 -0.268 0.000 2.097 27 R HA -0.146 4.193 4.340 -0.001 0.000 0.236 27 R C 1.947 178.210 176.300 -0.062 0.000 1.135 27 R CA 2.317 58.298 56.100 -0.198 0.000 0.934 27 R CB -0.661 29.540 30.300 -0.166 0.000 0.846 27 R HN 0.278 nan 8.270 nan 0.000 0.431 28 V N 1.296 121.208 119.914 -0.003 0.000 2.392 28 V HA -0.244 3.876 4.120 -0.001 0.000 0.249 28 V C 2.569 178.669 176.094 0.010 0.000 1.059 28 V CA 1.896 64.210 62.300 0.023 0.000 1.051 28 V CB -0.947 30.907 31.823 0.053 0.000 0.658 28 V HN 0.603 nan 8.190 nan 0.000 0.455 29 A N -0.784 122.036 122.820 -0.001 0.000 1.877 29 A HA -0.292 4.028 4.320 -0.001 0.000 0.216 29 A C 2.223 179.802 177.584 -0.008 0.000 1.186 29 A CA 1.999 54.037 52.037 0.003 0.000 0.620 29 A CB -0.527 18.472 19.000 -0.002 0.000 0.822 29 A HN 0.587 nan 8.150 nan 0.000 0.443 30 Q N -0.513 119.268 119.800 -0.032 0.000 2.061 30 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 30 Q C 1.888 177.878 176.000 -0.017 0.000 0.984 30 Q CA 1.836 57.619 55.803 -0.034 0.000 0.846 30 Q CB -0.236 28.464 28.738 -0.064 0.000 0.902 30 Q HN 0.783 nan 8.270 nan 0.000 0.421 31 E N 0.012 120.205 120.200 -0.012 0.000 2.333 31 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 31 E C 1.238 177.843 176.600 0.009 0.000 1.007 31 E CA 0.585 56.985 56.400 0.001 0.000 0.845 31 E CB 0.114 29.819 29.700 0.008 0.000 0.766 31 E HN 0.111 nan 8.360 nan 0.000 0.507 32 Q N -0.974 118.833 119.800 0.012 0.000 2.172 32 Q HA 0.174 4.513 4.340 -0.001 0.000 0.217 32 Q C 0.567 176.582 176.000 0.026 0.000 0.832 32 Q CA 0.439 56.256 55.803 0.023 0.000 1.010 32 Q CB 1.016 29.774 28.738 0.032 0.000 1.133 32 Q HN 0.283 nan 8.270 nan 0.000 0.489 33 G N -1.066 107.743 108.800 0.015 0.000 2.176 33 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.232 33 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.232 33 G C 0.323 175.229 174.900 0.011 0.000 0.986 33 G CA 0.002 45.111 45.100 0.015 0.000 0.643 33 G HN 0.626 nan 8.290 nan 0.000 0.522 34 A N -0.124 122.701 122.820 0.008 0.000 2.386 34 A HA 0.679 4.999 4.320 -0.001 0.000 0.248 34 A C 0.404 177.984 177.584 -0.006 0.000 1.082 34 A CA 0.361 52.401 52.037 0.004 0.000 0.789 34 A CB 0.333 19.336 19.000 0.005 0.000 1.025 34 A HN 0.522 nan 8.150 nan 0.000 0.490 35 Q N 0.585 120.381 119.800 -0.006 0.000 2.290 35 Q HA 0.611 4.951 4.340 -0.001 0.000 0.259 35 Q C -1.034 174.956 176.000 -0.015 0.000 0.941 35 Q CA -0.099 55.696 55.803 -0.012 0.000 0.912 35 Q CB 1.693 30.426 28.738 -0.009 0.000 1.244 35 Q HN 0.665 nan 8.270 nan 0.000 0.441 36 L N 1.460 122.669 121.223 -0.024 0.000 2.322 36 L HA 0.762 5.102 4.340 -0.001 0.000 0.269 36 L C -0.619 176.235 176.870 -0.026 0.000 1.012 36 L CA -1.317 53.507 54.840 -0.027 0.000 0.815 36 L CB 1.726 43.760 42.059 -0.042 0.000 1.295 36 L HN 0.280 nan 8.230 nan 0.000 0.438 37 V N 2.691 122.592 119.914 -0.022 0.000 2.525 37 V HA 0.442 4.561 4.120 -0.001 0.000 0.299 37 V C -0.126 175.956 176.094 -0.020 0.000 1.034 37 V CA -0.409 61.879 62.300 -0.021 0.000 0.863 37 V CB 1.883 33.696 31.823 -0.017 0.000 0.999 37 V HN 0.496 nan 8.190 nan 0.000 0.423 38 L N 3.968 125.178 121.223 -0.022 0.000 2.375 38 L HA 0.869 5.209 4.340 -0.001 0.000 0.268 38 L C 0.445 177.310 176.870 -0.008 0.000 1.058 38 L CA -0.367 54.463 54.840 -0.017 0.000 0.803 38 L CB 2.046 44.092 42.059 -0.023 0.000 1.212 38 L HN 0.791 nan 8.230 nan 0.000 0.451 39 T N -1.632 112.923 114.554 0.003 0.000 2.906 39 T HA 0.817 5.167 4.350 -0.001 0.000 0.295 39 T C -0.423 174.297 174.700 0.035 0.000 1.061 39 T CA -0.701 61.406 62.100 0.013 0.000 1.000 39 T CB 2.073 70.950 68.868 0.015 0.000 1.103 39 T HN 0.825 nan 8.240 nan 0.000 0.486 40 G N 0.537 109.368 108.800 0.050 0.000 2.667 40 G HA2 0.552 4.511 3.960 -0.001 0.000 0.298 40 G HA3 0.552 4.511 3.960 -0.001 0.000 0.298 40 G C -0.542 174.443 174.900 0.142 0.000 1.377 40 G CA -0.847 44.301 45.100 0.080 0.000 0.964 40 G HN 0.657 nan 8.290 nan 0.000 0.493 41 F N 1.184 121.130 119.950 -0.006 0.000 2.222 41 F HA 0.268 4.794 4.527 -0.001 0.000 0.285 41 F C 1.373 177.170 175.800 -0.005 0.000 1.068 41 F CA 1.698 59.696 58.000 -0.004 0.000 1.265 41 F CB 0.360 39.342 39.000 -0.029 0.000 1.087 41 F HN 0.464 nan 8.300 nan 0.000 0.511 42 D N -0.648 119.424 120.400 -0.546 0.000 3.084 42 D HA 0.195 4.834 4.640 -0.001 0.000 0.294 42 D C 0.409 176.502 176.300 -0.345 0.000 1.165 42 D CA 0.349 53.872 54.000 -0.795 0.000 1.008 42 D CB 0.425 40.541 40.800 -1.140 0.000 1.266 42 D HN 0.071 nan 8.370 nan 0.000 0.449 43 R N 1.128 121.496 120.500 -0.220 0.000 3.070 43 R HA 0.248 4.587 4.340 -0.001 0.000 0.252 43 R C 0.599 176.853 176.300 -0.077 0.000 1.370 43 R CA -0.282 55.743 56.100 -0.125 0.000 1.482 43 R CB 0.555 30.800 30.300 -0.092 0.000 1.220 43 R HN 0.129 nan 8.270 nan 0.000 0.622 44 L N 1.197 122.376 121.223 -0.074 0.000 2.079 44 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 44 L C 2.449 179.300 176.870 -0.031 0.000 1.081 44 L CA 1.813 56.627 54.840 -0.044 0.000 0.752 44 L CB -0.379 41.653 42.059 -0.045 0.000 0.896 44 L HN 0.404 nan 8.230 nan 0.000 0.433 45 R N -1.003 119.476 120.500 -0.035 0.000 2.083 45 R HA -0.199 4.140 4.340 -0.001 0.000 0.237 45 R C 2.169 178.458 176.300 -0.018 0.000 1.137 45 R CA 1.629 57.713 56.100 -0.026 0.000 0.951 45 R CB -0.431 29.851 30.300 -0.029 0.000 0.851 45 R HN 0.229 nan 8.270 nan 0.000 0.434 46 L N 0.595 121.805 121.223 -0.022 0.000 2.109 46 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 46 L C 1.831 178.700 176.870 -0.001 0.000 1.086 46 L CA 1.540 56.372 54.840 -0.014 0.000 0.760 46 L CB -0.280 41.766 42.059 -0.022 0.000 0.910 46 L HN 0.249 nan 8.230 nan 0.000 0.437 47 I N -0.724 119.846 120.570 0.001 0.000 2.286 47 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 47 I C 2.486 178.619 176.117 0.028 0.000 1.115 47 I CA 1.206 62.520 61.300 0.022 0.000 1.392 47 I CB -0.316 37.699 38.000 0.024 0.000 1.065 47 I HN 0.361 nan 8.210 nan 0.000 0.418 48 Q N 1.252 121.058 119.800 0.011 0.000 2.152 48 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 48 Q C 2.239 178.251 176.000 0.019 0.000 0.985 48 Q CA 1.774 57.583 55.803 0.010 0.000 0.863 48 Q CB -0.154 28.582 28.738 -0.003 0.000 0.904 48 Q HN 0.312 nan 8.270 nan 0.000 0.422 49 R N -0.637 119.873 120.500 0.017 0.000 2.075 49 R HA -0.065 4.275 4.340 -0.001 0.000 0.232 49 R C 2.073 178.400 176.300 0.044 0.000 1.126 49 R CA 1.233 57.345 56.100 0.021 0.000 0.963 49 R CB -0.274 30.031 30.300 0.008 0.000 0.858 49 R HN 0.331 nan 8.270 nan 0.000 0.435 50 I N 0.929 121.532 120.570 0.055 0.000 2.208 50 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 50 I C 2.533 178.781 176.117 0.218 0.000 1.097 50 I CA 1.958 63.319 61.300 0.102 0.000 1.363 50 I CB -1.573 36.479 38.000 0.087 0.000 1.051 50 I HN 0.292 nan 8.210 nan 0.000 0.413 51 T N -2.437 112.200 114.554 0.139 0.000 3.023 51 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 51 T C 1.421 176.151 174.700 0.050 0.000 1.093 51 T CA 0.700 62.852 62.100 0.086 0.000 1.129 51 T CB -0.313 68.567 68.868 0.020 0.000 0.899 51 T HN 0.165 nan 8.240 nan 0.000 0.491 52 D N 1.508 121.941 120.400 0.055 0.000 2.265 52 D HA -0.065 4.575 4.640 -0.001 0.000 0.208 52 D C 1.974 178.308 176.300 0.056 0.000 0.977 52 D CA 0.639 54.661 54.000 0.038 0.000 0.871 52 D CB -0.113 40.704 40.800 0.029 0.000 0.925 52 D HN 0.335 nan 8.370 nan 0.000 0.485 53 R N -0.025 120.547 120.500 0.121 0.000 2.313 53 R HA 0.074 4.413 4.340 -0.001 0.000 0.199 53 R C 0.501 176.895 176.300 0.157 0.000 0.958 53 R CA -0.235 55.964 56.100 0.166 0.000 1.047 53 R CB -0.297 30.142 30.300 0.232 0.000 0.955 53 R HN 0.141 nan 8.270 nan 0.000 0.481 54 L N 2.394 123.628 121.223 0.019 0.000 2.452 54 L HA 0.147 4.486 4.340 -0.001 0.000 0.267 54 L C -1.014 175.821 176.870 -0.058 0.000 1.188 54 L CA -1.944 52.816 54.840 -0.133 0.000 0.821 54 L CB 0.330 42.238 42.059 -0.251 0.000 1.102 54 L HN -0.085 nan 8.230 nan 0.000 0.470 55 P HA -0.084 nan 4.420 nan 0.000 0.220 55 P C -0.291 176.990 177.300 -0.031 0.000 1.144 55 P CA 1.075 64.156 63.100 -0.031 0.000 0.800 55 P CB 0.325 32.006 31.700 -0.032 0.000 0.772 56 A N -1.915 120.877 122.820 -0.048 0.000 2.606 56 A HA 0.567 4.886 4.320 -0.001 0.000 0.293 56 A C -0.688 176.871 177.584 -0.042 0.000 1.082 56 A CA -0.705 51.309 52.037 -0.037 0.000 0.685 56 A CB 1.371 20.351 19.000 -0.033 0.000 1.284 56 A HN -0.315 nan 8.150 nan 0.000 0.408 57 K N 0.143 120.526 120.400 -0.029 0.000 2.202 57 K HA 0.778 5.098 4.320 -0.001 0.000 0.264 57 K C -0.202 176.379 176.600 -0.032 0.000 1.010 57 K CA 0.339 56.609 56.287 -0.028 0.000 0.940 57 K CB 1.324 33.813 32.500 -0.018 0.000 0.983 57 K HN 1.360 nan 8.250 nan 0.000 0.475 58 A N 3.170 125.971 122.820 -0.032 0.000 2.540 58 A HA 0.505 4.825 4.320 -0.001 0.000 0.297 58 A C -2.729 174.839 177.584 -0.026 0.000 1.056 58 A CA -1.366 50.652 52.037 -0.032 0.000 0.700 58 A CB 0.947 19.921 19.000 -0.044 0.000 1.280 58 A HN 0.434 nan 8.150 nan 0.000 0.398 59 P HA 0.310 nan 4.420 nan 0.000 0.266 59 P C -0.823 176.464 177.300 -0.022 0.000 1.186 59 P CA 0.170 63.258 63.100 -0.021 0.000 0.767 59 P CB 0.362 32.050 31.700 -0.020 0.000 0.820 60 L N 3.716 124.926 121.223 -0.021 0.000 2.406 60 L HA 0.482 4.821 4.340 -0.001 0.000 0.272 60 L C -1.482 175.373 176.870 -0.024 0.000 0.980 60 L CA -0.267 54.561 54.840 -0.019 0.000 0.831 60 L CB 1.016 43.067 42.059 -0.014 0.000 1.253 60 L HN 0.169 nan 8.230 nan 0.000 0.406 61 L N 3.178 124.386 121.223 -0.025 0.000 2.322 61 L HA 0.593 4.932 4.340 -0.001 0.000 0.269 61 L C -0.093 176.750 176.870 -0.044 0.000 1.012 61 L CA -0.688 54.128 54.840 -0.041 0.000 0.815 61 L CB 1.839 43.873 42.059 -0.041 0.000 1.295 61 L HN 0.609 nan 8.230 nan 0.000 0.438 62 E N 1.885 122.032 120.200 -0.088 0.000 2.259 62 E HA 0.428 4.777 4.350 -0.001 0.000 0.281 62 E C -1.546 174.995 176.600 -0.098 0.000 1.027 62 E CA -0.612 55.732 56.400 -0.094 0.000 0.838 62 E CB 1.315 30.916 29.700 -0.164 0.000 1.066 62 E HN 0.359 nan 8.360 nan 0.000 0.401 63 L N 5.322 126.591 121.223 0.076 0.000 2.518 63 L HA 0.273 4.612 4.340 -0.001 0.000 0.262 63 L C -1.569 175.490 176.870 0.314 0.000 0.982 63 L CA -0.532 54.424 54.840 0.193 0.000 0.873 63 L CB 1.644 43.761 42.059 0.097 0.000 1.198 63 L HN 0.469 nan 8.230 nan 0.000 0.427 64 D N 3.490 124.199 120.400 0.516 0.000 2.347 64 D HA 0.117 4.757 4.640 -0.001 0.000 0.235 64 D C 0.868 177.182 176.300 0.023 0.000 1.149 64 D CA -0.072 54.081 54.000 0.256 0.000 0.850 64 D CB 1.694 42.648 40.800 0.255 0.000 1.061 64 D HN 0.316 nan 8.370 nan 0.000 0.487 65 V N 3.894 123.756 119.914 -0.086 0.000 3.078 65 V HA -0.162 3.958 4.120 -0.001 0.000 0.265 65 V C 1.878 177.929 176.094 -0.071 0.000 1.122 65 V CA 1.641 63.914 62.300 -0.045 0.000 1.141 65 V CB -0.349 31.448 31.823 -0.042 0.000 0.735 65 V HN 0.636 nan 8.190 nan 0.000 0.498 66 Q N -0.723 118.946 119.800 -0.219 0.000 2.402 66 Q HA 0.051 4.390 4.340 -0.001 0.000 0.206 66 Q C 0.883 176.792 176.000 -0.153 0.000 0.919 66 Q CA -0.038 55.575 55.803 -0.316 0.000 0.923 66 Q CB 0.145 28.585 28.738 -0.498 0.000 1.048 66 Q HN 0.625 nan 8.270 nan 0.000 0.515 67 N N 1.058 119.656 118.700 -0.170 0.000 2.401 67 N HA -0.046 4.694 4.740 -0.001 0.000 0.255 67 N C 0.552 176.003 175.510 -0.098 0.000 1.110 67 N CA -0.077 52.834 53.050 -0.231 0.000 0.949 67 N CB 0.802 38.901 38.487 -0.647 0.000 1.110 67 N HN -0.048 nan 8.380 nan 0.000 0.490 68 E N 1.944 122.124 120.200 -0.034 0.000 2.058 68 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 68 E C 1.379 178.005 176.600 0.044 0.000 0.997 68 E CA 1.221 57.638 56.400 0.027 0.000 0.801 68 E CB 0.008 29.726 29.700 0.030 0.000 0.746 68 E HN 0.696 nan 8.360 nan 0.000 0.450 69 E N -0.027 120.193 120.200 0.033 0.000 2.077 69 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 69 E C 1.866 178.576 176.600 0.184 0.000 0.989 69 E CA 1.405 57.861 56.400 0.094 0.000 0.800 69 E CB -0.302 29.458 29.700 0.099 0.000 0.746 69 E HN 0.620 nan 8.360 nan 0.000 0.452 70 H N 0.121 119.206 119.070 0.026 0.000 2.387 70 H HA -0.084 4.472 4.556 -0.001 0.000 0.299 70 H C 2.492 177.834 175.328 0.024 0.000 1.090 70 H CA 1.056 57.119 56.048 0.025 0.000 1.332 70 H CB 0.140 29.921 29.762 0.032 0.000 1.386 70 H HN 0.156 nan 8.280 nan 0.000 0.516 71 L N 0.286 121.606 121.223 0.162 0.000 2.056 71 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 71 L C 2.919 179.830 176.870 0.067 0.000 1.078 71 L CA 0.820 55.717 54.840 0.096 0.000 0.749 71 L CB -0.345 41.766 42.059 0.087 0.000 0.901 71 L HN 0.288 nan 8.230 nan 0.000 0.433 72 A N -0.165 122.695 122.820 0.068 0.000 1.930 72 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 72 A C 2.417 180.026 177.584 0.041 0.000 1.175 72 A CA 1.894 53.960 52.037 0.049 0.000 0.627 72 A CB -0.572 18.456 19.000 0.047 0.000 0.815 72 A HN 0.514 nan 8.150 nan 0.000 0.443 73 S N -0.717 115.012 115.700 0.049 0.000 2.558 73 S HA 0.131 4.600 4.470 -0.001 0.000 0.217 73 S C 1.718 176.327 174.600 0.016 0.000 0.975 73 S CA 0.502 58.720 58.200 0.030 0.000 0.912 73 S CB -0.232 62.986 63.200 0.029 0.000 0.776 73 S HN 0.405 nan 8.310 nan 0.000 0.526 74 L N 1.698 122.935 121.223 0.023 0.000 2.027 74 L HA 0.007 4.347 4.340 -0.001 0.000 0.206 74 L C 2.756 179.625 176.870 -0.001 0.000 1.074 74 L CA 1.936 56.782 54.840 0.010 0.000 0.745 74 L CB -1.420 40.653 42.059 0.023 0.000 0.898 74 L HN 0.454 nan 8.230 nan 0.000 0.433 75 A N -0.143 122.676 122.820 -0.001 0.000 1.948 75 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 75 A C 2.285 179.867 177.584 -0.004 0.000 1.177 75 A CA 1.773 53.806 52.037 -0.007 0.000 0.636 75 A CB -1.178 17.818 19.000 -0.006 0.000 0.815 75 A HN 0.547 nan 8.150 nan 0.000 0.449 76 G N -0.723 108.076 108.800 -0.001 0.000 2.394 76 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.214 76 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.214 76 G C 1.740 176.637 174.900 -0.006 0.000 1.176 76 G CA 0.712 45.812 45.100 -0.001 0.000 0.786 76 G HN 0.564 nan 8.290 nan 0.000 0.533 77 R N -0.067 120.427 120.500 -0.010 0.000 2.096 77 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 77 R C 2.605 178.896 176.300 -0.016 0.000 1.127 77 R CA 1.102 57.192 56.100 -0.017 0.000 0.968 77 R CB -0.614 29.670 30.300 -0.027 0.000 0.861 77 R HN 0.289 nan 8.270 nan 0.000 0.440 78 V N 1.179 121.085 119.914 -0.014 0.000 2.295 78 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 78 V C 2.661 178.748 176.094 -0.011 0.000 1.049 78 V CA 2.407 64.699 62.300 -0.014 0.000 1.024 78 V CB -0.863 30.951 31.823 -0.014 0.000 0.648 78 V HN 0.568 nan 8.190 nan 0.000 0.447 79 T N -1.837 112.712 114.554 -0.008 0.000 2.746 79 T HA -0.245 4.104 4.350 -0.001 0.000 0.267 79 T C 1.671 176.367 174.700 -0.006 0.000 1.039 79 T CA 1.674 63.771 62.100 -0.006 0.000 1.142 79 T CB -0.478 68.388 68.868 -0.002 0.000 0.866 79 T HN 0.564 nan 8.240 nan 0.000 0.444 80 E N 1.662 121.858 120.200 -0.007 0.000 2.070 80 E HA -0.153 4.196 4.350 -0.001 0.000 0.197 80 E C 2.625 179.220 176.600 -0.009 0.000 1.004 80 E CA 1.305 57.700 56.400 -0.008 0.000 0.805 80 E CB -0.419 29.275 29.700 -0.010 0.000 0.744 80 E HN 0.704 nan 8.360 nan 0.000 0.451 81 A N 1.250 124.063 122.820 -0.012 0.000 1.969 81 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 81 A C 2.156 179.733 177.584 -0.011 0.000 1.169 81 A CA 1.295 53.324 52.037 -0.013 0.000 0.635 81 A CB -0.589 18.402 19.000 -0.015 0.000 0.810 81 A HN 0.418 nan 8.150 nan 0.000 0.445 82 I N -4.869 115.696 120.570 -0.009 0.000 3.968 82 I HA 0.502 4.672 4.170 -0.001 0.000 0.328 82 I C 0.840 176.954 176.117 -0.006 0.000 1.290 82 I CA 0.303 61.598 61.300 -0.008 0.000 1.163 82 I CB -0.149 37.847 38.000 -0.007 0.000 1.024 82 I HN 0.354 nan 8.210 nan 0.000 0.413 83 G N 2.333 111.130 108.800 -0.005 0.000 3.409 83 G HA2 0.126 4.085 3.960 -0.001 0.000 0.686 83 G HA3 0.126 4.085 3.960 -0.001 0.000 0.686 83 G C -0.023 174.876 174.900 -0.002 0.000 1.017 83 G CA -0.523 44.575 45.100 -0.004 0.000 0.854 83 G HN 0.794 nan 8.290 nan 0.000 0.508 84 A N 1.356 124.175 122.820 -0.001 0.000 2.586 84 A HA 0.633 4.952 4.320 -0.001 0.000 0.231 84 A C 2.164 179.749 177.584 0.002 0.000 1.055 84 A CA 2.335 54.373 52.037 0.000 0.000 0.756 84 A CB 0.076 19.076 19.000 0.001 0.000 0.988 84 A HN 2.973 nan 8.150 nan 0.000 0.509 85 G N 1.449 110.251 108.800 0.003 0.000 2.162 85 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 85 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 85 G C -0.080 174.822 174.900 0.004 0.000 0.976 85 G CA 0.563 45.665 45.100 0.004 0.000 0.655 85 G HN 1.104 nan 8.290 nan 0.000 0.533 86 N N -0.434 118.267 118.700 0.003 0.000 2.269 86 N HA 0.651 5.390 4.740 -0.001 0.000 0.304 86 N C -0.484 175.028 175.510 0.003 0.000 1.072 86 N CA -0.837 52.214 53.050 0.002 0.000 0.802 86 N CB 1.690 40.178 38.487 0.000 0.000 1.348 86 N HN 0.147 nan 8.380 nan 0.000 0.484 87 K N 0.946 121.348 120.400 0.003 0.000 2.350 87 K HA 0.493 4.812 4.320 -0.001 0.000 0.241 87 K C -0.791 175.808 176.600 -0.002 0.000 0.994 87 K CA -0.784 55.504 56.287 0.002 0.000 0.839 87 K CB 1.870 34.376 32.500 0.010 0.000 1.244 87 K HN 0.231 nan 8.250 nan 0.000 0.443 88 L N 1.764 122.982 121.223 -0.009 0.000 2.426 88 L HA 0.041 4.380 4.340 -0.001 0.000 0.271 88 L C 0.649 177.514 176.870 -0.008 0.000 1.169 88 L CA 0.298 55.132 54.840 -0.011 0.000 0.836 88 L CB 0.408 42.454 42.059 -0.021 0.000 1.112 88 L HN 0.690 nan 8.230 nan 0.000 0.465 89 D N 1.471 121.868 120.400 -0.004 0.000 2.417 89 D HA 0.171 4.811 4.640 -0.001 0.000 0.207 89 D C 0.569 176.869 176.300 0.001 0.000 1.075 89 D CA 0.337 54.337 54.000 -0.001 0.000 0.851 89 D CB 1.349 42.150 40.800 0.003 0.000 0.976 89 D HN 0.668 nan 8.370 nan 0.000 0.505 90 G N 0.322 109.122 108.800 -0.000 0.000 2.746 90 G HA2 0.495 4.455 3.960 -0.001 0.000 0.297 90 G HA3 0.495 4.455 3.960 -0.001 0.000 0.297 90 G C -1.445 173.457 174.900 0.004 0.000 1.426 90 G CA -0.306 44.800 45.100 0.008 0.000 0.989 90 G HN -0.070 nan 8.290 nan 0.000 0.520 91 V N 1.221 121.142 119.914 0.012 0.000 2.668 91 V HA 0.547 4.666 4.120 -0.001 0.000 0.304 91 V C -0.602 175.529 176.094 0.062 0.000 1.071 91 V CA -0.708 61.601 62.300 0.016 0.000 0.894 91 V CB 1.980 33.790 31.823 -0.021 0.000 1.008 91 V HN 0.665 nan 8.190 nan 0.000 0.425 92 V N 4.262 124.222 119.914 0.076 0.000 2.378 92 V HA 0.393 4.512 4.120 -0.001 0.000 0.288 92 V C -0.263 175.928 176.094 0.161 0.000 1.016 92 V CA -0.608 61.766 62.300 0.123 0.000 0.840 92 V CB 1.416 33.291 31.823 0.087 0.000 0.994 92 V HN 0.896 nan 8.190 nan 0.000 0.431 93 H N 3.894 123.054 119.070 0.149 0.000 2.705 93 H HA 0.379 4.935 4.556 -0.001 0.000 0.291 93 H C -0.232 175.182 175.328 0.143 0.000 1.085 93 H CA 0.087 56.240 56.048 0.175 0.000 1.357 93 H CB 1.537 31.511 29.762 0.352 0.000 1.419 93 H HN 0.590 nan 8.280 nan 0.000 0.462 94 S N 6.659 122.347 115.700 -0.020 0.000 2.474 94 S HA 0.232 4.701 4.470 -0.001 0.000 0.224 94 S C -0.422 174.135 174.600 -0.070 0.000 1.209 94 S CA -0.670 57.548 58.200 0.030 0.000 1.212 94 S CB -0.941 62.296 63.200 0.061 0.000 1.137 94 S HN 0.665 nan 8.310 nan 0.000 0.446 95 I N -0.641 119.775 120.570 -0.257 0.000 2.603 95 I HA 1.005 5.175 4.170 -0.001 0.000 0.300 95 I C -0.253 175.876 176.117 0.020 0.000 1.017 95 I CA -0.368 60.822 61.300 -0.183 0.000 1.098 95 I CB 1.901 39.713 38.000 -0.314 0.000 1.279 95 I HN 0.196 nan 8.210 nan 0.000 0.437 96 G N 5.040 113.882 108.800 0.070 0.000 2.755 96 G HA2 0.643 4.602 3.960 -0.001 0.000 0.297 96 G HA3 0.643 4.602 3.960 -0.001 0.000 0.297 96 G C -2.214 172.808 174.900 0.203 0.000 1.441 96 G CA -0.534 44.651 45.100 0.141 0.000 0.964 96 G HN 0.764 nan 8.290 nan 0.000 0.540 97 F N 1.567 121.519 119.950 0.003 0.000 2.672 97 F HA 0.793 5.320 4.527 -0.001 0.000 0.311 97 F C -1.324 174.469 175.800 -0.012 0.000 1.113 97 F CA -1.030 56.961 58.000 -0.014 0.000 0.996 97 F CB 2.546 41.512 39.000 -0.057 0.000 1.286 97 F HN 0.610 nan 8.300 nan 0.000 0.441 98 M N 7.930 127.018 119.600 -0.853 0.000 2.271 98 M HA 0.572 5.052 4.480 -0.001 0.000 0.285 98 M C -2.748 172.932 176.300 -1.033 0.000 1.059 98 M CA -2.031 52.866 55.300 -0.672 0.000 0.940 98 M CB 1.940 34.353 32.600 -0.312 0.000 1.636 98 M HN 0.237 nan 8.290 nan 0.000 0.460 99 P HA -0.058 nan 4.420 nan 0.000 0.268 99 P C 0.048 177.201 177.300 -0.245 0.000 1.189 99 P CA 0.128 63.033 63.100 -0.325 0.000 0.771 99 P CB 0.495 32.134 31.700 -0.101 0.000 0.822 100 Q N 1.063 120.787 119.800 -0.127 0.000 2.226 100 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 100 Q C 1.724 177.704 176.000 -0.034 0.000 0.975 100 Q CA 1.887 57.649 55.803 -0.069 0.000 0.866 100 Q CB -0.496 28.232 28.738 -0.016 0.000 0.915 100 Q HN 0.446 nan 8.270 nan 0.000 0.440 101 T N -1.029 113.504 114.554 -0.035 0.000 2.962 101 T HA -0.033 4.317 4.350 -0.001 0.000 0.270 101 T C 1.204 175.908 174.700 0.007 0.000 1.088 101 T CA 1.196 63.288 62.100 -0.014 0.000 1.127 101 T CB -0.182 68.667 68.868 -0.031 0.000 0.883 101 T HN 0.454 nan 8.240 nan 0.000 0.493 102 G N -0.252 108.536 108.800 -0.021 0.000 3.233 102 G HA2 0.302 4.261 3.960 -0.001 0.000 0.227 102 G HA3 0.302 4.261 3.960 -0.001 0.000 0.227 102 G C 0.746 175.741 174.900 0.158 0.000 1.175 102 G CA -0.049 45.108 45.100 0.096 0.000 0.781 102 G HN 0.317 nan 8.290 nan 0.000 0.542 103 M N -0.106 119.537 119.600 0.073 0.000 2.586 103 M HA 0.526 5.006 4.480 -0.001 0.000 0.150 103 M C 2.159 178.508 176.300 0.081 0.000 1.550 103 M CA 1.136 56.464 55.300 0.046 0.000 1.553 103 M CB -0.498 32.091 32.600 -0.017 0.000 0.785 103 M HN -0.009 nan 8.290 nan 0.000 0.609 104 G N -0.285 108.552 108.800 0.062 0.000 2.658 104 G HA2 0.021 3.981 3.960 -0.001 0.000 0.217 104 G HA3 0.021 3.981 3.960 -0.001 0.000 0.217 104 G C 1.304 176.245 174.900 0.069 0.000 1.319 104 G CA 0.417 45.557 45.100 0.067 0.000 0.885 104 G HN 0.486 nan 8.290 nan 0.000 0.553 105 I N 0.599 121.204 120.570 0.057 0.000 3.427 105 I HA 0.110 4.279 4.170 -0.001 0.000 0.288 105 I C 0.600 176.756 176.117 0.064 0.000 1.249 105 I CA -0.084 61.249 61.300 0.054 0.000 1.421 105 I CB -0.169 37.856 38.000 0.043 0.000 1.086 105 I HN 0.111 nan 8.210 nan 0.000 0.448 106 N N 3.115 121.858 118.700 0.072 0.000 2.357 106 N HA -0.015 4.725 4.740 -0.001 0.000 0.257 106 N C -2.270 173.310 175.510 0.115 0.000 1.250 106 N CA -0.885 52.217 53.050 0.085 0.000 0.862 106 N CB 0.657 39.194 38.487 0.082 0.000 1.066 106 N HN -0.020 nan 8.380 nan 0.000 0.468 107 P HA -0.041 nan 4.420 nan 0.000 0.263 107 P C 0.394 177.815 177.300 0.203 0.000 1.195 107 P CA -0.003 63.181 63.100 0.141 0.000 0.762 107 P CB 0.152 31.939 31.700 0.146 0.000 0.799 108 F N 3.806 123.762 119.950 0.010 0.000 2.147 108 F HA -0.241 4.286 4.527 -0.001 0.000 0.301 108 F C 1.498 177.493 175.800 0.325 0.000 1.084 108 F CA 1.749 59.775 58.000 0.043 0.000 1.268 108 F CB -0.361 38.449 39.000 -0.317 0.000 1.009 108 F HN 0.196 nan 8.300 nan 0.000 0.486 109 F N 0.235 120.337 119.950 0.254 0.000 2.661 109 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 109 F C 1.943 177.798 175.800 0.091 0.000 1.137 109 F CA 0.760 58.860 58.000 0.166 0.000 1.454 109 F CB -0.845 38.257 39.000 0.170 0.000 1.103 109 F HN -0.026 nan 8.300 nan 0.000 0.577 110 D N -0.248 120.306 120.400 0.257 0.000 2.350 110 D HA 0.150 4.789 4.640 -0.001 0.000 0.213 110 D C 0.949 177.279 176.300 0.051 0.000 1.031 110 D CA 0.224 54.308 54.000 0.140 0.000 0.861 110 D CB -0.093 40.780 40.800 0.122 0.000 0.926 110 D HN 0.018 nan 8.370 nan 0.000 0.520 111 A N 2.643 125.475 122.820 0.019 0.000 2.484 111 A HA 0.345 4.665 4.320 -0.001 0.000 0.268 111 A C -2.079 175.360 177.584 -0.242 0.000 1.114 111 A CA -0.817 51.127 52.037 -0.155 0.000 0.780 111 A CB -0.019 18.785 19.000 -0.327 0.000 1.061 111 A HN -0.040 nan 8.150 nan 0.000 0.505 112 P HA 0.091 nan 4.420 nan 0.000 0.281 112 P C 0.269 177.446 177.300 -0.204 0.000 1.249 112 P CA -0.305 62.710 63.100 -0.141 0.000 0.810 112 P CB 0.631 32.282 31.700 -0.081 0.000 1.008 113 Y N 2.773 122.924 120.300 -0.249 0.000 2.193 113 Y HA -0.253 4.296 4.550 -0.001 0.000 0.285 113 Y C 2.526 178.307 175.900 -0.198 0.000 1.166 113 Y CA 2.376 60.319 58.100 -0.262 0.000 1.181 113 Y CB -1.176 37.174 38.460 -0.183 0.000 0.976 113 Y HN 0.487 nan 8.280 nan 0.000 0.520 114 A N 0.025 122.715 122.820 -0.217 0.000 1.917 114 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 114 A C 1.987 179.413 177.584 -0.262 0.000 1.182 114 A CA 2.251 54.156 52.037 -0.221 0.000 0.633 114 A CB -0.890 18.054 19.000 -0.094 0.000 0.819 114 A HN 0.515 nan 8.150 nan 0.000 0.448 115 D N -0.596 119.659 120.400 -0.242 0.000 2.117 115 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 115 D C 2.084 178.198 176.300 -0.310 0.000 0.982 115 D CA 1.361 55.231 54.000 -0.217 0.000 0.828 115 D CB -0.378 40.308 40.800 -0.189 0.000 0.967 115 D HN 0.233 nan 8.370 nan 0.000 0.464 116 V N 0.377 119.996 119.914 -0.491 0.000 2.358 116 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 116 V C 2.533 178.353 176.094 -0.457 0.000 1.047 116 V CA 1.684 63.658 62.300 -0.542 0.000 1.035 116 V CB -0.640 30.717 31.823 -0.777 0.000 0.658 116 V HN 0.174 nan 8.190 nan 0.000 0.452 117 S N -0.472 114.776 115.700 -0.753 0.000 2.370 117 S HA -0.305 4.164 4.470 -0.001 0.000 0.226 117 S C 2.133 176.616 174.600 -0.195 0.000 1.033 117 S CA 2.316 60.173 58.200 -0.571 0.000 1.011 117 S CB -0.290 62.438 63.200 -0.787 0.000 0.852 117 S HN 0.638 nan 8.310 nan 0.000 0.457 118 K N 0.059 120.375 120.400 -0.139 0.000 2.026 118 K HA -0.050 4.270 4.320 -0.001 0.000 0.208 118 K C 2.172 178.831 176.600 0.097 0.000 1.048 118 K CA 1.476 57.773 56.287 0.017 0.000 0.929 118 K CB -0.857 31.665 32.500 0.036 0.000 0.713 118 K HN 0.409 nan 8.250 nan 0.000 0.439 119 G N 1.180 110.008 108.800 0.047 0.000 2.422 119 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 119 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 119 G C 1.497 176.448 174.900 0.086 0.000 1.146 119 G CA 0.900 46.039 45.100 0.065 0.000 0.769 119 G HN 0.282 nan 8.290 nan 0.000 0.547 120 I N -0.394 120.208 120.570 0.053 0.000 2.252 120 I HA -0.156 4.014 4.170 -0.001 0.000 0.245 120 I C 2.565 178.784 176.117 0.171 0.000 1.102 120 I CA 0.924 62.281 61.300 0.095 0.000 1.385 120 I CB -0.305 37.733 38.000 0.063 0.000 1.064 120 I HN 0.137 nan 8.210 nan 0.000 0.414 121 H N 1.418 120.510 119.070 0.036 0.000 2.252 121 H HA -0.215 4.340 4.556 -0.001 0.000 0.292 121 H C 2.272 177.681 175.328 0.134 0.000 1.082 121 H CA 2.258 58.342 56.048 0.061 0.000 1.229 121 H CB -0.339 29.406 29.762 -0.028 0.000 1.353 121 H HN 0.255 nan 8.280 nan 0.000 0.488 122 I N -0.294 120.427 120.570 0.251 0.000 2.353 122 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 122 I C 2.437 178.686 176.117 0.221 0.000 1.119 122 I CA 1.282 62.671 61.300 0.148 0.000 1.417 122 I CB -0.088 37.946 38.000 0.057 0.000 1.078 122 I HN 0.136 nan 8.210 nan 0.000 0.421 123 S N 0.012 115.841 115.700 0.215 0.000 2.439 123 S HA 0.178 4.647 4.470 -0.001 0.000 0.224 123 S C 1.742 176.460 174.600 0.196 0.000 1.029 123 S CA 0.814 59.144 58.200 0.216 0.000 0.946 123 S CB 0.309 63.599 63.200 0.150 0.000 0.797 123 S HN 0.499 nan 8.310 nan 0.000 0.504 124 A N -0.003 122.929 122.820 0.186 0.000 2.016 124 A HA 0.347 4.666 4.320 -0.001 0.000 0.202 124 A C 1.690 179.376 177.584 0.169 0.000 1.632 124 A CA 0.026 52.146 52.037 0.139 0.000 0.891 124 A CB -1.034 18.043 19.000 0.128 0.000 1.103 124 A HN 0.363 nan 8.150 nan 0.000 0.547 125 Y N 2.369 122.725 120.300 0.092 0.000 2.274 125 Y HA -0.213 4.336 4.550 -0.001 0.000 0.290 125 Y C 2.703 178.671 175.900 0.113 0.000 1.145 125 Y CA 2.166 60.304 58.100 0.064 0.000 1.203 125 Y CB -0.054 38.391 38.460 -0.025 0.000 0.984 125 Y HN 0.403 nan 8.280 nan 0.000 0.533 126 S N -1.185 114.693 115.700 0.296 0.000 2.474 126 S HA -0.256 4.213 4.470 -0.001 0.000 0.235 126 S C 1.870 176.565 174.600 0.158 0.000 0.997 126 S CA 0.983 59.342 58.200 0.265 0.000 0.949 126 S CB -1.146 62.271 63.200 0.361 0.000 0.766 126 S HN 0.654 nan 8.310 nan 0.000 0.517 127 Y N 2.447 122.657 120.300 -0.150 0.000 2.163 127 Y HA 0.134 4.683 4.550 -0.001 0.000 0.288 127 Y C 2.622 178.403 175.900 -0.198 0.000 1.136 127 Y CA 0.854 58.730 58.100 -0.374 0.000 1.147 127 Y CB -0.939 37.198 38.460 -0.539 0.000 0.987 127 Y HN 0.329 nan 8.280 nan 0.000 0.509 128 A N -0.396 122.313 122.820 -0.184 0.000 1.933 128 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 128 A C 2.379 179.782 177.584 -0.301 0.000 1.175 128 A CA 2.258 54.128 52.037 -0.279 0.000 0.628 128 A CB -1.216 17.591 19.000 -0.322 0.000 0.814 128 A HN 0.578 nan 8.150 nan 0.000 0.444 129 S N -0.906 114.614 115.700 -0.299 0.000 2.436 129 S HA -0.016 4.454 4.470 -0.001 0.000 0.228 129 S C 1.987 176.533 174.600 -0.089 0.000 1.014 129 S CA 1.234 59.332 58.200 -0.169 0.000 0.950 129 S CB -0.422 62.752 63.200 -0.043 0.000 0.784 129 S HN 0.481 nan 8.310 nan 0.000 0.504 130 M N 1.570 121.119 119.600 -0.085 0.000 2.099 130 M HA 0.005 4.484 4.480 -0.001 0.000 0.262 130 M C 2.745 178.954 176.300 -0.152 0.000 1.067 130 M CA 1.573 56.832 55.300 -0.068 0.000 1.124 130 M CB -0.764 31.840 32.600 0.007 0.000 1.353 130 M HN 0.550 nan 8.290 nan 0.000 0.410 131 A N 0.369 123.031 122.820 -0.264 0.000 1.877 131 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 131 A C 2.107 179.563 177.584 -0.213 0.000 1.186 131 A CA 2.091 53.959 52.037 -0.282 0.000 0.620 131 A CB -0.757 18.029 19.000 -0.357 0.000 0.822 131 A HN 0.470 nan 8.150 nan 0.000 0.443 132 K N -0.320 119.978 120.400 -0.169 0.000 2.059 132 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 132 K C 2.107 178.650 176.600 -0.095 0.000 1.050 132 K CA 1.576 57.794 56.287 -0.115 0.000 0.927 132 K CB -0.356 32.096 32.500 -0.081 0.000 0.714 132 K HN 0.394 nan 8.250 nan 0.000 0.447 133 A N 0.660 123.432 122.820 -0.080 0.000 1.930 133 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 133 A C 2.004 179.545 177.584 -0.072 0.000 1.175 133 A CA 1.233 53.239 52.037 -0.052 0.000 0.627 133 A CB -0.268 18.718 19.000 -0.024 0.000 0.815 133 A HN 0.338 nan 8.150 nan 0.000 0.443 134 L N -1.307 119.850 121.223 -0.111 0.000 2.463 134 L HA 0.152 4.491 4.340 -0.001 0.000 0.219 134 L C 2.236 179.000 176.870 -0.176 0.000 1.088 134 L CA 0.028 54.799 54.840 -0.115 0.000 0.849 134 L CB -0.274 41.725 42.059 -0.100 0.000 1.012 134 L HN 0.278 nan 8.230 nan 0.000 0.468 135 L N 0.740 121.789 121.223 -0.290 0.000 2.042 135 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 135 L C -0.300 176.274 176.870 -0.494 0.000 1.076 135 L CA 1.667 56.171 54.840 -0.559 0.000 0.749 135 L CB -1.381 40.143 42.059 -0.892 0.000 0.893 135 L HN 0.217 nan 8.230 nan 0.000 0.432 136 P HA -0.142 nan 4.420 nan 0.000 0.222 136 P C 0.992 178.312 177.300 0.034 0.000 1.147 136 P CA 1.283 64.405 63.100 0.037 0.000 0.790 136 P CB -0.116 31.613 31.700 0.049 0.000 0.780 137 I N -6.532 114.020 120.570 -0.030 0.000 3.805 137 I HA 0.339 4.509 4.170 -0.001 0.000 0.337 137 I C 0.148 176.252 176.117 -0.021 0.000 1.539 137 I CA -0.149 61.145 61.300 -0.010 0.000 1.176 137 I CB -0.429 37.563 38.000 -0.013 0.000 1.248 137 I HN -0.263 nan 8.210 nan 0.000 0.437 138 M N 1.432 121.013 119.600 -0.032 0.000 2.364 138 M HA 0.423 4.902 4.480 -0.001 0.000 0.334 138 M C -0.526 175.796 176.300 0.036 0.000 1.107 138 M CA -0.491 54.794 55.300 -0.026 0.000 0.988 138 M CB 1.585 34.129 32.600 -0.094 0.000 1.673 138 M HN 0.130 nan 8.290 nan 0.000 0.441 139 N N 3.010 121.725 118.700 0.026 0.000 2.525 139 N HA 0.333 5.072 4.740 -0.001 0.000 0.271 139 N C -2.474 173.063 175.510 0.045 0.000 1.194 139 N CA -1.214 51.857 53.050 0.036 0.000 0.964 139 N CB 0.244 38.741 38.487 0.017 0.000 1.126 139 N HN 0.255 nan 8.380 nan 0.000 0.452 140 P HA 0.020 nan 4.420 nan 0.000 0.264 140 P C 0.817 178.127 177.300 0.017 0.000 1.179 140 P CA 0.745 63.868 63.100 0.040 0.000 0.763 140 P CB 0.338 32.052 31.700 0.022 0.000 0.806 141 G N 1.271 110.079 108.800 0.013 0.000 2.179 141 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.260 141 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.260 141 G C 0.679 175.578 174.900 -0.002 0.000 0.977 141 G CA -0.064 45.032 45.100 -0.005 0.000 0.641 141 G HN 0.900 nan 8.290 nan 0.000 0.533 142 G N -0.634 108.171 108.800 0.009 0.000 2.683 142 G HA2 0.549 4.509 3.960 -0.001 0.000 0.260 142 G HA3 0.549 4.509 3.960 -0.001 0.000 0.260 142 G C 0.094 174.999 174.900 0.009 0.000 1.238 142 G CA 0.923 46.026 45.100 0.006 0.000 0.934 142 G HN 1.434 nan 8.290 nan 0.000 0.534 143 S N -0.992 114.714 115.700 0.009 0.000 2.649 143 S HA 0.487 4.957 4.470 -0.001 0.000 0.274 143 S C -0.751 173.864 174.600 0.025 0.000 1.176 143 S CA -0.733 57.481 58.200 0.023 0.000 0.988 143 S CB 0.509 63.729 63.200 0.034 0.000 1.071 143 S HN 0.472 nan 8.310 nan 0.000 0.478 144 I N 4.272 124.861 120.570 0.033 0.000 2.377 144 I HA 0.595 4.764 4.170 -0.001 0.000 0.293 144 I C -0.710 175.496 176.117 0.149 0.000 0.987 144 I CA -0.948 60.381 61.300 0.049 0.000 1.185 144 I CB 1.913 39.885 38.000 -0.047 0.000 1.341 144 I HN 0.302 nan 8.210 nan 0.000 0.455 145 V N 4.590 124.620 119.914 0.193 0.000 2.588 145 V HA 0.696 4.815 4.120 -0.001 0.000 0.304 145 V C 0.374 176.652 176.094 0.307 0.000 1.042 145 V CA -0.509 61.913 62.300 0.203 0.000 0.877 145 V CB 1.664 33.560 31.823 0.122 0.000 0.996 145 V HN 0.917 nan 8.190 nan 0.000 0.425 146 G N 3.753 112.663 108.800 0.182 0.000 2.509 146 G HA2 0.721 4.681 3.960 -0.001 0.000 0.328 146 G HA3 0.721 4.681 3.960 -0.001 0.000 0.328 146 G C -0.859 174.050 174.900 0.015 0.000 1.194 146 G CA -0.830 44.303 45.100 0.055 0.000 0.967 146 G HN 0.388 nan 8.290 nan 0.000 0.488 147 M N 1.038 120.685 119.600 0.078 0.000 2.336 147 M HA 0.463 4.942 4.480 -0.001 0.000 0.342 147 M C -1.212 175.114 176.300 0.043 0.000 1.128 147 M CA -1.057 54.282 55.300 0.066 0.000 1.016 147 M CB 1.431 34.099 32.600 0.112 0.000 1.665 147 M HN 0.559 nan 8.290 nan 0.000 0.445 148 D N 1.549 121.968 120.400 0.031 0.000 2.645 148 D HA 0.606 5.245 4.640 -0.001 0.000 0.228 148 D C -2.044 174.342 176.300 0.144 0.000 1.148 148 D CA -0.221 53.806 54.000 0.045 0.000 0.860 148 D CB 1.899 42.654 40.800 -0.075 0.000 1.548 148 D HN 0.346 nan 8.370 nan 0.000 0.460 149 F N 2.124 122.080 119.950 0.010 0.000 2.539 149 F HA 0.266 4.793 4.527 -0.001 0.000 0.328 149 F C -0.526 175.298 175.800 0.040 0.000 1.148 149 F CA -1.103 56.876 58.000 -0.035 0.000 0.940 149 F CB 1.337 40.244 39.000 -0.155 0.000 1.194 149 F HN 0.165 nan 8.300 nan 0.000 0.438 150 D N 8.041 128.250 120.400 -0.320 0.000 2.536 150 D HA 0.015 4.654 4.640 -0.001 0.000 0.260 150 D C -1.868 174.367 176.300 -0.107 0.000 1.270 150 D CA -0.774 53.135 54.000 -0.152 0.000 0.934 150 D CB 0.995 41.731 40.800 -0.107 0.000 1.129 150 D HN 0.300 nan 8.370 nan 0.000 0.533 151 P HA 0.045 nan 4.420 nan 0.000 0.268 151 P C 0.806 178.132 177.300 0.042 0.000 1.329 151 P CA -0.031 63.120 63.100 0.087 0.000 0.899 151 P CB 0.126 31.903 31.700 0.128 0.000 1.378 152 S N -0.466 115.244 115.700 0.017 0.000 2.474 152 S HA 0.010 4.480 4.470 -0.001 0.000 0.235 152 S C 0.947 175.537 174.600 -0.016 0.000 0.997 152 S CA 0.095 58.300 58.200 0.008 0.000 0.949 152 S CB -0.473 62.735 63.200 0.012 0.000 0.766 152 S HN 0.128 nan 8.310 nan 0.000 0.517 153 R N 0.164 120.648 120.500 -0.028 0.000 2.795 153 R HA 0.753 5.093 4.340 -0.001 0.000 0.275 153 R C -0.600 175.680 176.300 -0.033 0.000 0.981 153 R CA -0.466 55.608 56.100 -0.043 0.000 0.917 153 R CB 1.747 32.009 30.300 -0.063 0.000 1.202 153 R HN 0.205 nan 8.270 nan 0.000 0.469 154 A N 2.792 125.578 122.820 -0.056 0.000 2.296 154 A HA 0.705 5.024 4.320 -0.001 0.000 0.264 154 A C 0.114 177.675 177.584 -0.038 0.000 1.097 154 A CA -0.275 51.721 52.037 -0.069 0.000 0.811 154 A CB 0.461 19.370 19.000 -0.152 0.000 1.072 154 A HN 0.843 nan 8.150 nan 0.000 0.495 155 M N -1.294 118.296 119.600 -0.016 0.000 2.790 155 M HA 0.558 5.037 4.480 -0.001 0.000 0.272 155 M C -3.151 173.173 176.300 0.039 0.000 1.168 155 M CA -1.583 53.736 55.300 0.032 0.000 0.829 155 M CB 0.884 33.548 32.600 0.106 0.000 1.675 155 M HN 0.292 nan 8.290 nan 0.000 0.505 156 P HA 0.473 nan 4.420 nan 0.000 0.272 156 P C 0.412 177.776 177.300 0.106 0.000 1.223 156 P CA 1.084 64.214 63.100 0.051 0.000 0.784 156 P CB 0.920 32.649 31.700 0.049 0.000 0.923 157 A N 0.758 123.633 122.820 0.093 0.000 2.621 157 A HA -0.374 3.945 4.320 -0.001 0.000 0.235 157 A C 1.792 179.489 177.584 0.188 0.000 0.477 157 A CA 2.099 54.210 52.037 0.123 0.000 1.115 157 A CB -2.952 16.116 19.000 0.112 0.000 1.400 157 A HN 0.655 nan 8.150 nan 0.000 0.691 158 Y N 0.595 120.935 120.300 0.067 0.000 2.333 158 Y HA -0.168 4.382 4.550 -0.001 0.000 0.290 158 Y C 1.662 177.622 175.900 0.099 0.000 1.144 158 Y CA 1.663 59.818 58.100 0.090 0.000 1.228 158 Y CB -0.046 38.510 38.460 0.160 0.000 0.985 158 Y HN 0.734 nan 8.280 nan 0.000 0.542 159 N N -1.253 117.505 118.700 0.098 0.000 1.211 159 N HA -0.383 4.356 4.740 -0.001 0.000 0.135 159 N C 0.337 175.868 175.510 0.035 0.000 0.603 159 N CA 2.222 55.312 53.050 0.067 0.000 0.964 159 N CB -1.630 36.971 38.487 0.190 0.000 1.307 159 N HN 0.508 nan 8.380 nan 0.000 0.501 160 W N 0.110 121.473 121.300 0.106 0.000 2.937 160 W HA 0.226 4.886 4.660 -0.001 0.000 0.245 160 W C 2.309 178.761 176.519 -0.112 0.000 1.306 160 W CA 0.157 57.526 57.345 0.040 0.000 1.470 160 W CB -0.186 29.234 29.460 -0.068 0.000 1.132 160 W HN 0.377 nan 8.180 nan 0.000 0.675 161 M N 0.095 119.612 119.600 -0.138 0.000 2.200 161 M HA -0.104 4.375 4.480 -0.001 0.000 0.265 161 M C 1.996 178.046 176.300 -0.416 0.000 1.066 161 M CA 1.908 56.960 55.300 -0.414 0.000 1.127 161 M CB -0.965 31.142 32.600 -0.821 0.000 1.379 161 M HN -0.193 nan 8.290 nan 0.000 0.420 162 T N -0.233 114.086 114.554 -0.392 0.000 2.635 162 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 162 T C 1.853 176.602 174.700 0.081 0.000 1.040 162 T CA 2.005 64.142 62.100 0.063 0.000 1.156 162 T CB -1.004 67.957 68.868 0.155 0.000 0.863 162 T HN 0.256 nan 8.240 nan 0.000 0.430 163 V N 2.120 122.081 119.914 0.079 0.000 2.282 163 V HA -0.239 3.880 4.120 -0.001 0.000 0.249 163 V C 2.996 179.182 176.094 0.155 0.000 1.057 163 V CA 1.828 64.218 62.300 0.150 0.000 1.032 163 V CB -1.427 30.566 31.823 0.284 0.000 0.645 163 V HN 0.604 nan 8.190 nan 0.000 0.447 164 A N -0.519 122.384 122.820 0.137 0.000 1.940 164 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 164 A C 2.270 179.916 177.584 0.103 0.000 1.176 164 A CA 1.697 53.803 52.037 0.115 0.000 0.631 164 A CB -0.386 18.664 19.000 0.083 0.000 0.814 164 A HN 0.439 nan 8.150 nan 0.000 0.446 165 K N 0.212 120.679 120.400 0.112 0.000 2.103 165 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 165 K C 2.256 178.912 176.600 0.092 0.000 1.052 165 K CA 1.323 57.685 56.287 0.126 0.000 0.945 165 K CB -0.634 32.002 32.500 0.228 0.000 0.722 165 K HN 0.461 nan 8.250 nan 0.000 0.443 166 S N 1.377 117.137 115.700 0.100 0.000 2.356 166 S HA -0.143 4.326 4.470 -0.001 0.000 0.223 166 S C 2.145 176.794 174.600 0.082 0.000 1.032 166 S CA 1.326 59.576 58.200 0.084 0.000 1.005 166 S CB -0.242 63.010 63.200 0.086 0.000 0.867 166 S HN 0.443 nan 8.310 nan 0.000 0.449 167 A N 1.533 124.410 122.820 0.095 0.000 1.902 167 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 167 A C 2.095 179.722 177.584 0.072 0.000 1.181 167 A CA 1.106 53.200 52.037 0.094 0.000 0.623 167 A CB -0.778 18.289 19.000 0.111 0.000 0.818 167 A HN 0.458 nan 8.150 nan 0.000 0.443 168 L N -0.371 120.881 121.223 0.048 0.000 2.042 168 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 168 L C 2.478 179.316 176.870 -0.054 0.000 1.076 168 L CA 2.144 56.972 54.840 -0.019 0.000 0.749 168 L CB -0.518 41.511 42.059 -0.050 0.000 0.893 168 L HN 0.548 nan 8.230 nan 0.000 0.432 169 E N -0.886 119.303 120.200 -0.017 0.000 2.110 169 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 169 E C 2.236 178.860 176.600 0.039 0.000 0.988 169 E CA 1.326 57.717 56.400 -0.015 0.000 0.804 169 E CB -0.006 29.698 29.700 0.006 0.000 0.745 169 E HN 0.392 nan 8.360 nan 0.000 0.458 170 S N 0.254 116.004 115.700 0.083 0.000 2.356 170 S HA -0.132 4.337 4.470 -0.001 0.000 0.223 170 S C 2.166 176.905 174.600 0.232 0.000 1.032 170 S CA 0.840 59.137 58.200 0.161 0.000 1.005 170 S CB -0.080 63.214 63.200 0.156 0.000 0.867 170 S HN 0.061 nan 8.310 nan 0.000 0.449 171 V N 2.417 122.424 119.914 0.154 0.000 2.295 171 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 171 V C 2.266 178.494 176.094 0.222 0.000 1.049 171 V CA 2.059 64.462 62.300 0.173 0.000 1.024 171 V CB -0.987 30.902 31.823 0.111 0.000 0.648 171 V HN 0.503 nan 8.190 nan 0.000 0.447 172 N N 0.414 119.192 118.700 0.130 0.000 2.091 172 N HA -0.239 4.500 4.740 -0.001 0.000 0.193 172 N C 1.935 177.525 175.510 0.134 0.000 1.021 172 N CA 1.915 55.043 53.050 0.130 0.000 0.862 172 N CB -0.227 38.222 38.487 -0.063 0.000 1.018 172 N HN 0.411 nan 8.380 nan 0.000 0.429 173 R N -1.503 119.057 120.500 0.100 0.000 2.092 173 R HA -0.041 4.298 4.340 -0.001 0.000 0.231 173 R C 1.845 178.104 176.300 -0.068 0.000 1.119 173 R CA 1.357 57.457 56.100 -0.000 0.000 0.970 173 R CB -0.325 29.944 30.300 -0.050 0.000 0.864 173 R HN 0.294 nan 8.270 nan 0.000 0.440 174 F N -0.484 119.490 119.950 0.041 0.000 2.293 174 F HA -0.101 4.426 4.527 -0.001 0.000 0.297 174 F C 2.231 178.050 175.800 0.031 0.000 1.089 174 F CA 0.675 58.695 58.000 0.034 0.000 1.377 174 F CB -0.143 38.874 39.000 0.029 0.000 1.051 174 F HN -0.222 nan 8.300 nan 0.000 0.511 175 V N -0.113 119.926 119.914 0.207 0.000 2.358 175 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 175 V C 2.588 178.725 176.094 0.072 0.000 1.047 175 V CA 1.744 64.109 62.300 0.107 0.000 1.035 175 V CB -1.237 30.647 31.823 0.101 0.000 0.658 175 V HN 0.341 nan 8.190 nan 0.000 0.452 176 A N -0.001 122.866 122.820 0.078 0.000 1.948 176 A HA -0.275 4.044 4.320 -0.001 0.000 0.220 176 A C 2.348 179.950 177.584 0.030 0.000 1.177 176 A CA 2.049 54.114 52.037 0.046 0.000 0.636 176 A CB -0.514 18.504 19.000 0.031 0.000 0.815 176 A HN 0.544 nan 8.150 nan 0.000 0.449 177 R N -0.596 119.913 120.500 0.016 0.000 2.081 177 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 177 R C 2.064 178.400 176.300 0.061 0.000 1.131 177 R CA 1.361 57.469 56.100 0.013 0.000 0.960 177 R CB -0.233 30.058 30.300 -0.015 0.000 0.856 177 R HN 0.527 nan 8.270 nan 0.000 0.436 178 E N 0.639 120.891 120.200 0.087 0.000 2.046 178 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 178 E C 2.051 178.754 176.600 0.172 0.000 0.982 178 E CA 1.291 57.764 56.400 0.122 0.000 0.800 178 E CB -0.267 29.490 29.700 0.094 0.000 0.756 178 E HN 0.320 nan 8.360 nan 0.000 0.449 179 A N 1.369 124.248 122.820 0.098 0.000 1.933 179 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 179 A C 2.491 180.168 177.584 0.156 0.000 1.175 179 A CA 1.757 53.850 52.037 0.094 0.000 0.628 179 A CB -1.137 17.870 19.000 0.011 0.000 0.814 179 A HN 0.329 nan 8.150 nan 0.000 0.444 180 G N 0.117 108.978 108.800 0.102 0.000 2.507 180 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.221 180 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.221 180 G C 1.577 176.523 174.900 0.076 0.000 1.119 180 G CA 1.194 46.337 45.100 0.073 0.000 0.751 180 G HN 0.638 nan 8.290 nan 0.000 0.574 181 K N -0.774 119.687 120.400 0.102 0.000 2.211 181 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 181 K C 1.533 178.073 176.600 -0.099 0.000 1.050 181 K CA 0.881 57.159 56.287 -0.014 0.000 0.945 181 K CB -0.109 32.349 32.500 -0.070 0.000 0.732 181 K HN 0.497 nan 8.250 nan 0.000 0.451 182 Y N -0.054 120.241 120.300 -0.009 0.000 2.458 182 Y HA 0.208 4.757 4.550 -0.001 0.000 0.256 182 Y C 1.185 177.079 175.900 -0.011 0.000 1.159 182 Y CA -0.017 58.076 58.100 -0.010 0.000 1.261 182 Y CB 0.605 39.058 38.460 -0.012 0.000 1.119 182 Y HN 0.172 nan 8.280 nan 0.000 0.524 183 G N 0.844 109.715 108.800 0.118 0.000 2.225 183 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.264 183 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.264 183 G C -0.497 174.442 174.900 0.065 0.000 1.060 183 G CA 0.270 45.408 45.100 0.064 0.000 0.833 183 G HN 0.145 nan 8.290 nan 0.000 0.498 184 V N -0.265 119.698 119.914 0.083 0.000 2.555 184 V HA 0.668 4.787 4.120 -0.001 0.000 0.302 184 V C 0.670 176.785 176.094 0.036 0.000 1.038 184 V CA -1.086 61.242 62.300 0.047 0.000 0.887 184 V CB 1.769 33.607 31.823 0.024 0.000 0.991 184 V HN 0.433 nan 8.190 nan 0.000 0.434 185 R N 1.886 122.403 120.500 0.027 0.000 2.500 185 R HA 0.691 5.030 4.340 -0.001 0.000 0.275 185 R C -0.136 176.189 176.300 0.042 0.000 1.051 185 R CA -0.087 56.033 56.100 0.033 0.000 1.088 185 R CB 1.332 31.651 30.300 0.032 0.000 1.063 185 R HN 0.748 nan 8.270 nan 0.000 0.511 186 S N 1.023 116.760 115.700 0.061 0.000 2.614 186 S HA 0.597 5.066 4.470 -0.001 0.000 0.288 186 S C -1.371 173.294 174.600 0.108 0.000 1.137 186 S CA -0.764 57.502 58.200 0.110 0.000 0.992 186 S CB 0.536 63.812 63.200 0.126 0.000 1.026 186 S HN 0.707 nan 8.310 nan 0.000 0.486 187 N N 1.961 120.735 118.700 0.122 0.000 2.591 187 N HA 0.607 5.346 4.740 -0.001 0.000 0.263 187 N C -2.162 173.341 175.510 -0.013 0.000 1.308 187 N CA -0.786 52.288 53.050 0.040 0.000 0.837 187 N CB 1.052 39.559 38.487 0.032 0.000 1.548 187 N HN 0.341 nan 8.380 nan 0.000 0.493 188 L N 1.200 122.369 121.223 -0.090 0.000 2.346 188 L HA 0.587 4.926 4.340 -0.001 0.000 0.274 188 L C -0.767 176.023 176.870 -0.134 0.000 1.007 188 L CA -0.956 53.799 54.840 -0.142 0.000 0.818 188 L CB 1.825 43.758 42.059 -0.210 0.000 1.284 188 L HN 0.348 nan 8.230 nan 0.000 0.424 189 V N 2.411 122.269 119.914 -0.093 0.000 2.370 189 V HA 0.664 4.783 4.120 -0.001 0.000 0.279 189 V C 0.283 176.303 176.094 -0.124 0.000 1.029 189 V CA -0.758 61.486 62.300 -0.094 0.000 0.870 189 V CB 1.399 33.221 31.823 -0.000 0.000 0.984 189 V HN 0.865 nan 8.190 nan 0.000 0.451 190 A N 4.939 127.607 122.820 -0.254 0.000 2.294 190 A HA 0.817 5.136 4.320 -0.001 0.000 0.316 190 A C 0.336 177.881 177.584 -0.066 0.000 1.359 190 A CA -0.184 51.715 52.037 -0.229 0.000 0.956 190 A CB 0.381 19.036 19.000 -0.575 0.000 1.155 190 A HN 1.119 nan 8.150 nan 0.000 0.544 191 A N 2.410 125.259 122.820 0.049 0.000 2.295 191 A HA 0.773 5.092 4.320 -0.001 0.000 0.318 191 A C 0.838 178.428 177.584 0.010 0.000 1.134 191 A CA 0.067 52.157 52.037 0.087 0.000 0.827 191 A CB 0.482 19.575 19.000 0.156 0.000 1.136 191 A HN 1.427 nan 8.150 nan 0.000 0.493 192 G N 0.357 108.934 108.800 -0.372 0.000 2.684 192 G HA2 0.484 4.444 3.960 -0.001 0.000 0.255 192 G HA3 0.484 4.444 3.960 -0.001 0.000 0.255 192 G C -2.498 172.214 174.900 -0.314 0.000 1.219 192 G CA -1.111 43.419 45.100 -0.949 0.000 0.901 192 G HN 0.575 nan 8.290 nan 0.000 0.548 193 P HA 0.196 nan 4.420 nan 0.000 0.267 193 P C -0.638 176.700 177.300 0.063 0.000 1.205 193 P CA 0.171 63.071 63.100 -0.334 0.000 0.765 193 P CB 0.977 32.414 31.700 -0.438 0.000 0.828 194 I N 3.752 124.305 120.570 -0.029 0.000 2.498 194 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 194 I C 0.909 176.996 176.117 -0.050 0.000 1.032 194 I CA -0.948 60.351 61.300 -0.001 0.000 1.073 194 I CB 1.893 39.907 38.000 0.024 0.000 1.251 194 I HN 0.185 nan 8.210 nan 0.000 0.426 195 R N 3.616 124.084 120.500 -0.053 0.000 2.435 195 R HA 0.242 4.581 4.340 -0.001 0.000 0.325 195 R C -0.173 176.107 176.300 -0.033 0.000 1.149 195 R CA 0.158 56.230 56.100 -0.047 0.000 0.995 195 R CB 0.063 30.334 30.300 -0.048 0.000 1.008 195 R HN 0.570 nan 8.270 nan 0.000 0.470 196 T N 1.810 116.349 114.554 -0.026 0.000 2.901 196 T HA 0.182 4.531 4.350 -0.001 0.000 0.293 196 T C 1.375 176.075 174.700 0.000 0.000 1.084 196 T CA -0.738 61.359 62.100 -0.004 0.000 1.008 196 T CB 1.530 70.398 68.868 -0.000 0.000 1.170 196 T HN 0.350 nan 8.240 nan 0.000 0.509 197 L N 1.744 122.976 121.223 0.015 0.000 2.079 197 L HA -0.077 4.262 4.340 -0.001 0.000 0.210 197 L C 2.408 179.297 176.870 0.032 0.000 1.081 197 L CA 2.592 57.446 54.840 0.024 0.000 0.752 197 L CB -1.089 40.991 42.059 0.035 0.000 0.896 197 L HN 0.850 nan 8.230 nan 0.000 0.433 198 A N -0.208 122.634 122.820 0.036 0.000 1.873 198 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 198 A C 1.667 179.256 177.584 0.008 0.000 1.186 198 A CA 0.837 52.898 52.037 0.040 0.000 0.616 198 A CB -0.454 18.575 19.000 0.048 0.000 0.823 198 A HN 0.500 nan 8.150 nan 0.000 0.442 199 M N 1.826 121.412 119.600 -0.023 0.000 2.427 199 M HA 0.298 4.777 4.480 -0.001 0.000 0.345 199 M C 0.274 176.561 176.300 -0.021 0.000 1.653 199 M CA 0.920 56.191 55.300 -0.048 0.000 1.138 199 M CB -0.559 31.988 32.600 -0.088 0.000 1.995 199 M HN 1.081 nan 8.290 nan 0.000 0.459 213 A N 0.695 123.531 122.820 0.027 0.000 2.014 213 A HA 0.166 4.485 4.320 -0.001 0.000 0.218 213 A C 2.089 179.693 177.584 0.034 0.000 1.163 213 A CA 2.072 54.126 52.037 0.028 0.000 0.652 213 A CB -0.371 18.643 19.000 0.023 0.000 0.808 213 A HN 0.454 nan 8.150 nan 0.000 0.449 214 Q N -0.200 119.621 119.800 0.035 0.000 2.014 214 Q HA -0.189 4.150 4.340 -0.001 0.000 0.207 214 Q C 1.977 178.010 176.000 0.056 0.000 0.993 214 Q CA 1.781 57.609 55.803 0.042 0.000 0.850 214 Q CB -0.367 28.396 28.738 0.041 0.000 0.916 214 Q HN 0.641 nan 8.270 nan 0.000 0.417 215 I N 0.462 121.064 120.570 0.054 0.000 2.286 215 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 215 I C 2.261 178.417 176.117 0.064 0.000 1.115 215 I CA 1.366 62.700 61.300 0.057 0.000 1.392 215 I CB -1.194 36.829 38.000 0.039 0.000 1.065 215 I HN 0.256 nan 8.210 nan 0.000 0.418 216 Q N 0.970 120.803 119.800 0.056 0.000 2.049 216 Q HA -0.033 4.306 4.340 -0.001 0.000 0.198 216 Q C 2.362 178.410 176.000 0.079 0.000 0.971 216 Q CA 1.349 57.188 55.803 0.060 0.000 0.833 216 Q CB -0.463 28.302 28.738 0.045 0.000 0.896 216 Q HN 0.452 nan 8.270 nan 0.000 0.434 217 L N -0.083 121.183 121.223 0.071 0.000 2.042 217 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 217 L C 2.229 179.165 176.870 0.110 0.000 1.076 217 L CA 0.799 55.683 54.840 0.074 0.000 0.749 217 L CB -0.525 41.565 42.059 0.052 0.000 0.893 217 L HN 0.340 nan 8.230 nan 0.000 0.432 218 L N 0.684 121.985 121.223 0.130 0.000 1.994 218 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 218 L C 2.585 179.660 176.870 0.340 0.000 1.071 218 L CA 2.488 57.453 54.840 0.207 0.000 0.745 218 L CB -0.878 41.292 42.059 0.186 0.000 0.892 218 L HN 0.541 nan 8.230 nan 0.000 0.431 219 E N -0.861 119.482 120.200 0.239 0.000 2.208 219 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 219 E C 1.646 178.427 176.600 0.302 0.000 0.988 219 E CA 0.989 57.532 56.400 0.240 0.000 0.828 219 E CB -0.361 29.391 29.700 0.087 0.000 0.763 219 E HN 0.603 nan 8.360 nan 0.000 0.478 220 E N 0.941 121.274 120.200 0.221 0.000 2.204 220 E HA -0.082 4.268 4.350 -0.001 0.000 0.194 220 E C 2.111 178.836 176.600 0.207 0.000 0.989 220 E CA 0.779 57.293 56.400 0.190 0.000 0.824 220 E CB -0.153 29.617 29.700 0.118 0.000 0.756 220 E HN 0.501 nan 8.360 nan 0.000 0.477 221 G N 0.605 109.532 108.800 0.213 0.000 2.448 221 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 221 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 221 G C 1.064 175.979 174.900 0.026 0.000 1.127 221 G CA 0.057 45.201 45.100 0.072 0.000 0.766 221 G HN 0.257 nan 8.290 nan 0.000 0.552 222 W N 0.731 122.039 121.300 0.013 0.000 2.353 222 W HA -0.088 4.572 4.660 -0.001 0.000 0.319 222 W C 2.263 178.835 176.519 0.089 0.000 1.207 222 W CA 1.484 58.814 57.345 -0.025 0.000 1.291 222 W CB -0.530 28.830 29.460 -0.167 0.000 1.159 222 W HN 0.279 nan 8.180 nan 0.000 0.478 223 D N -0.122 120.525 120.400 0.411 0.000 2.158 223 D HA -0.212 4.427 4.640 -0.001 0.000 0.197 223 D C 2.101 178.496 176.300 0.159 0.000 0.995 223 D CA 1.771 55.953 54.000 0.303 0.000 0.846 223 D CB -0.171 40.780 40.800 0.251 0.000 0.941 223 D HN 0.211 nan 8.370 nan 0.000 0.456 224 Q N -0.485 119.379 119.800 0.106 0.000 2.016 224 Q HA -0.070 4.269 4.340 -0.001 0.000 0.200 224 Q C 2.430 178.426 176.000 -0.007 0.000 0.978 224 Q CA 1.018 56.844 55.803 0.039 0.000 0.833 224 Q CB -0.078 28.672 28.738 0.020 0.000 0.895 224 Q HN 0.277 nan 8.270 nan 0.000 0.427 225 R N 0.415 120.878 120.500 -0.061 0.000 2.148 225 R HA 0.094 4.433 4.340 -0.001 0.000 0.223 225 R C 0.515 176.761 176.300 -0.090 0.000 1.088 225 R CA 0.442 56.467 56.100 -0.125 0.000 0.985 225 R CB -0.025 30.119 30.300 -0.260 0.000 0.880 225 R HN 0.059 nan 8.270 nan 0.000 0.451 226 A N 2.258 125.065 122.820 -0.021 0.000 2.395 226 A HA 0.219 4.539 4.320 -0.001 0.000 0.286 226 A C -1.797 175.815 177.584 0.047 0.000 1.193 226 A CA -1.291 50.768 52.037 0.037 0.000 0.852 226 A CB 0.398 19.502 19.000 0.173 0.000 1.118 226 A HN -0.034 nan 8.150 nan 0.000 0.524 227 P HA -0.153 nan 4.420 nan 0.000 0.221 227 P C 0.802 178.129 177.300 0.046 0.000 1.145 227 P CA 1.199 64.309 63.100 0.018 0.000 0.795 227 P CB -0.038 31.662 31.700 -0.001 0.000 0.775 228 I N -6.357 114.261 120.570 0.079 0.000 3.927 228 I HA 0.515 4.684 4.170 -0.001 0.000 0.332 228 I C 0.644 176.837 176.117 0.127 0.000 1.485 228 I CA -0.439 60.915 61.300 0.091 0.000 1.131 228 I CB -0.297 37.759 38.000 0.092 0.000 1.092 228 I HN -0.083 nan 8.210 nan 0.000 0.410 229 G N 1.341 110.232 108.800 0.151 0.000 2.860 229 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.553 229 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.553 229 G C -1.265 173.844 174.900 0.349 0.000 1.439 229 G CA -0.093 45.123 45.100 0.193 0.000 0.879 229 G HN 0.581 nan 8.290 nan 0.000 0.545 230 W N 1.333 122.692 121.300 0.098 0.000 3.439 230 W HA 0.544 5.203 4.660 -0.001 0.000 0.323 230 W C -1.425 175.140 176.519 0.076 0.000 1.174 230 W CA -0.809 56.606 57.345 0.116 0.000 1.224 230 W CB 2.000 31.590 29.460 0.218 0.000 1.348 230 W HN 0.745 nan 8.180 nan 0.000 0.498 231 N N 5.283 123.559 118.700 -0.706 0.000 2.564 231 N HA 0.232 4.972 4.740 -0.001 0.000 0.248 231 N C 0.746 175.816 175.510 -0.733 0.000 0.986 231 N CA -0.163 52.581 53.050 -0.511 0.000 0.921 231 N CB 0.977 39.252 38.487 -0.353 0.000 1.136 231 N HN 0.534 nan 8.380 nan 0.000 0.509 232 M N 1.711 121.082 119.600 -0.382 0.000 2.435 232 M HA -0.112 4.368 4.480 -0.001 0.000 0.262 232 M C 0.741 176.929 176.300 -0.187 0.000 1.065 232 M CA 1.409 56.601 55.300 -0.179 0.000 1.076 232 M CB 0.124 32.724 32.600 -0.000 0.000 1.403 232 M HN 0.388 nan 8.290 nan 0.000 0.454 233 K N -0.907 119.366 120.400 -0.212 0.000 2.373 233 K HA 0.073 4.393 4.320 -0.001 0.000 0.202 233 K C -0.294 176.182 176.600 -0.207 0.000 1.025 233 K CA -0.005 56.183 56.287 -0.164 0.000 1.115 233 K CB 0.405 32.837 32.500 -0.114 0.000 0.858 233 K HN 0.011 nan 8.250 nan 0.000 0.525 234 D N 0.500 120.725 120.400 -0.291 0.000 2.454 234 D HA 0.245 4.884 4.640 -0.001 0.000 0.247 234 D C 0.298 176.394 176.300 -0.340 0.000 1.129 234 D CA -0.410 53.411 54.000 -0.299 0.000 0.877 234 D CB 1.448 42.082 40.800 -0.276 0.000 1.082 234 D HN 0.082 nan 8.370 nan 0.000 0.537 235 A N 2.708 125.301 122.820 -0.378 0.000 2.206 235 A HA -0.045 4.274 4.320 -0.001 0.000 0.211 235 A C 2.000 179.466 177.584 -0.196 0.000 1.158 235 A CA 1.359 53.206 52.037 -0.317 0.000 0.761 235 A CB -0.474 18.265 19.000 -0.435 0.000 0.801 235 A HN 0.589 nan 8.150 nan 0.000 0.473 236 T N -0.687 113.754 114.554 -0.187 0.000 2.821 236 T HA -0.032 4.318 4.350 -0.001 0.000 0.267 236 T C -0.315 174.375 174.700 -0.016 0.000 1.046 236 T CA 1.439 63.506 62.100 -0.056 0.000 1.139 236 T CB -0.996 67.862 68.868 -0.017 0.000 0.871 236 T HN 0.343 nan 8.240 nan 0.000 0.454 237 P HA 0.029 nan 4.420 nan 0.000 0.221 237 P C 1.893 179.247 177.300 0.090 0.000 1.150 237 P CA 0.905 64.018 63.100 0.022 0.000 0.800 237 P CB -0.313 31.389 31.700 0.003 0.000 0.787 238 V N -1.533 118.439 119.914 0.097 0.000 2.346 238 V HA -0.062 4.057 4.120 -0.001 0.000 0.244 238 V C 2.182 178.342 176.094 0.109 0.000 1.037 238 V CA 1.765 64.153 62.300 0.147 0.000 1.029 238 V CB -1.679 30.262 31.823 0.197 0.000 0.663 238 V HN 0.059 nan 8.190 nan 0.000 0.454 239 A N 0.737 123.613 122.820 0.093 0.000 1.903 239 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 239 A C 2.313 179.946 177.584 0.082 0.000 1.191 239 A CA 2.681 54.777 52.037 0.098 0.000 0.638 239 A CB -0.797 18.274 19.000 0.119 0.000 0.823 239 A HN 0.667 nan 8.150 nan 0.000 0.451 240 K N -1.289 119.154 120.400 0.072 0.000 2.097 240 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 240 K C 2.115 178.758 176.600 0.073 0.000 1.049 240 K CA 1.632 57.957 56.287 0.064 0.000 0.933 240 K CB -0.402 32.128 32.500 0.051 0.000 0.717 240 K HN 0.516 nan 8.250 nan 0.000 0.442 241 T N 1.136 115.741 114.554 0.084 0.000 2.746 241 T HA -0.100 4.249 4.350 -0.001 0.000 0.267 241 T C 2.006 176.755 174.700 0.082 0.000 1.039 241 T CA 1.120 63.273 62.100 0.089 0.000 1.142 241 T CB -0.118 68.813 68.868 0.105 0.000 0.866 241 T HN -0.048 nan 8.240 nan 0.000 0.444 242 V N 0.741 120.704 119.914 0.082 0.000 2.358 242 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 242 V C 2.778 178.918 176.094 0.078 0.000 1.047 242 V CA 1.281 63.628 62.300 0.078 0.000 1.035 242 V CB -0.737 31.135 31.823 0.082 0.000 0.658 242 V HN 0.594 nan 8.190 nan 0.000 0.452 243 C N 0.208 119.554 119.300 0.076 0.000 2.440 243 C HA -0.010 4.449 4.460 -0.001 0.000 0.278 243 C C 3.096 178.144 174.990 0.096 0.000 1.295 243 C CA 0.524 59.589 59.018 0.077 0.000 1.738 243 C CB -1.304 26.477 27.740 0.069 0.000 1.987 243 C HN 0.626 nan 8.230 nan 0.000 0.492 244 A N 0.558 123.437 122.820 0.097 0.000 1.917 244 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 244 A C 2.089 179.749 177.584 0.128 0.000 1.182 244 A CA 1.652 53.761 52.037 0.121 0.000 0.633 244 A CB -0.639 18.423 19.000 0.103 0.000 0.819 244 A HN 0.626 nan 8.150 nan 0.000 0.448 245 L N -0.948 120.333 121.223 0.098 0.000 2.156 245 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 245 L C 2.304 179.221 176.870 0.077 0.000 1.095 245 L CA 0.620 55.511 54.840 0.084 0.000 0.770 245 L CB -0.341 41.760 42.059 0.070 0.000 0.914 245 L HN 0.358 nan 8.230 nan 0.000 0.439 246 L N -0.823 120.447 121.223 0.078 0.000 2.291 246 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 246 L C 1.731 178.641 176.870 0.066 0.000 1.120 246 L CA 0.117 54.996 54.840 0.065 0.000 0.799 246 L CB -0.367 41.728 42.059 0.060 0.000 0.925 246 L HN 0.310 nan 8.230 nan 0.000 0.446 247 S N -1.576 114.184 115.700 0.099 0.000 2.686 247 S HA 0.098 4.567 4.470 -0.001 0.000 0.270 247 S C 0.578 175.203 174.600 0.041 0.000 1.194 247 S CA -0.667 57.605 58.200 0.120 0.000 0.990 247 S CB 0.846 64.211 63.200 0.275 0.000 1.029 247 S HN 0.068 nan 8.310 nan 0.000 0.560 248 D N -0.636 119.707 120.400 -0.095 0.000 2.328 248 D HA 0.128 4.767 4.640 -0.001 0.000 0.221 248 D C 0.240 176.243 176.300 -0.494 0.000 1.072 248 D CA 0.290 54.103 54.000 -0.312 0.000 0.850 248 D CB -0.177 40.372 40.800 -0.419 0.000 0.922 248 D HN 0.670 nan 8.370 nan 0.000 0.516 249 W N -0.054 121.260 121.300 0.022 0.000 3.197 249 W HA 0.134 4.793 4.660 -0.001 0.000 0.274 249 W C 0.457 176.991 176.519 0.025 0.000 1.297 249 W CA -0.264 57.094 57.345 0.023 0.000 1.662 249 W CB 0.601 30.075 29.460 0.024 0.000 1.106 249 W HN -0.162 nan 8.180 nan 0.000 0.663 250 L N 2.317 123.628 121.223 0.146 0.000 2.892 250 L HA 0.270 4.609 4.340 -0.001 0.000 0.251 250 L C -1.600 175.293 176.870 0.039 0.000 1.339 250 L CA -1.774 53.125 54.840 0.098 0.000 0.900 250 L CB -0.241 41.879 42.059 0.102 0.000 1.246 250 L HN -0.153 nan 8.230 nan 0.000 0.524 251 P HA 0.036 nan 4.420 nan 0.000 0.236 251 P C 0.852 178.150 177.300 -0.004 0.000 1.177 251 P CA 0.512 63.597 63.100 -0.025 0.000 0.773 251 P CB 0.742 32.401 31.700 -0.069 0.000 0.878 252 A N -0.387 122.440 122.820 0.013 0.000 2.564 252 A HA 0.329 4.648 4.320 -0.001 0.000 0.279 252 A C 0.621 178.219 177.584 0.023 0.000 1.232 252 A CA 0.054 52.100 52.037 0.015 0.000 0.950 252 A CB -0.408 18.602 19.000 0.016 0.000 1.138 252 A HN 0.241 nan 8.150 nan 0.000 0.526 253 T N -0.834 113.737 114.554 0.029 0.000 2.807 253 T HA 0.691 5.040 4.350 -0.001 0.000 0.279 253 T C -0.384 174.333 174.700 0.028 0.000 0.993 253 T CA 0.076 62.194 62.100 0.032 0.000 0.970 253 T CB 1.537 70.430 68.868 0.042 0.000 0.950 253 T HN 0.347 nan 8.240 nan 0.000 0.441 254 T N -0.771 113.797 114.554 0.023 0.000 2.821 254 T HA 0.654 5.003 4.350 -0.001 0.000 0.306 254 T C 0.811 175.520 174.700 0.016 0.000 1.313 254 T CA -0.328 61.786 62.100 0.024 0.000 1.012 254 T CB 0.928 69.809 68.868 0.022 0.000 1.298 254 T HN 1.752 nan 8.240 nan 0.000 0.502 255 G N 0.863 109.676 108.800 0.021 0.000 2.341 255 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.292 255 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.292 255 G C -0.273 174.629 174.900 0.003 0.000 1.021 255 G CA 0.716 45.823 45.100 0.011 0.000 0.905 255 G HN 0.950 nan 8.290 nan 0.000 0.508 256 D N -1.038 119.364 120.400 0.002 0.000 2.687 256 D HA 0.750 5.389 4.640 -0.001 0.000 0.264 256 D C 0.137 176.410 176.300 -0.046 0.000 1.091 256 D CA -0.607 53.390 54.000 -0.004 0.000 1.123 256 D CB 1.462 42.272 40.800 0.016 0.000 1.407 256 D HN 0.114 nan 8.370 nan 0.000 0.591 257 I N 1.624 122.154 120.570 -0.068 0.000 2.500 257 I HA 0.279 4.448 4.170 -0.001 0.000 0.286 257 I C -0.817 175.161 176.117 -0.232 0.000 1.063 257 I CA -0.667 60.501 61.300 -0.220 0.000 1.062 257 I CB 1.883 39.684 38.000 -0.331 0.000 1.223 257 I HN 0.137 nan 8.210 nan 0.000 0.435 258 I N 6.340 126.780 120.570 -0.217 0.000 2.353 258 I HA 0.231 4.400 4.170 -0.001 0.000 0.293 258 I C -0.624 175.349 176.117 -0.240 0.000 0.992 258 I CA -0.312 60.930 61.300 -0.097 0.000 1.268 258 I CB 0.522 38.525 38.000 0.005 0.000 1.387 258 I HN 0.254 nan 8.210 nan 0.000 0.478 259 Y N 5.259 125.537 120.300 -0.036 0.000 2.425 259 Y HA 0.557 5.107 4.550 -0.001 0.000 0.347 259 Y C 0.561 176.478 175.900 0.029 0.000 0.976 259 Y CA -0.752 57.295 58.100 -0.089 0.000 1.190 259 Y CB 0.915 39.177 38.460 -0.329 0.000 1.136 259 Y HN 0.608 nan 8.280 nan 0.000 0.517 260 A N 3.304 126.201 122.820 0.129 0.000 2.838 260 A HA 0.395 4.714 4.320 -0.001 0.000 0.337 260 A C -0.025 177.669 177.584 0.183 0.000 1.383 260 A CA -0.430 51.728 52.037 0.201 0.000 0.985 260 A CB -0.415 18.705 19.000 0.201 0.000 1.157 260 A HN 0.764 nan 8.150 nan 0.000 0.497 261 D N 0.282 120.754 120.400 0.120 0.000 2.615 261 D HA 0.169 4.808 4.640 -0.001 0.000 0.274 261 D C 0.830 177.115 176.300 -0.024 0.000 1.512 261 D CA 0.552 54.388 54.000 -0.272 0.000 0.803 261 D CB -0.608 40.195 40.800 0.005 0.000 1.182 261 D HN 1.107 nan 8.370 nan 0.000 0.473 262 G N 0.347 109.334 108.800 0.312 0.000 2.168 262 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.263 262 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.263 262 G C 1.288 176.289 174.900 0.169 0.000 0.977 262 G CA 0.852 46.159 45.100 0.345 0.000 0.659 262 G HN 1.508 nan 8.290 nan 0.000 0.533 263 G N -1.241 107.634 108.800 0.126 0.000 2.175 263 G HA2 0.108 4.067 3.960 -0.001 0.000 0.244 263 G HA3 0.108 4.067 3.960 -0.001 0.000 0.244 263 G C 1.700 176.548 174.900 -0.086 0.000 0.982 263 G CA 1.262 46.377 45.100 0.026 0.000 0.641 263 G HN 2.046 nan 8.290 nan 0.000 0.527 264 A N 0.913 123.679 122.820 -0.090 0.000 1.917 264 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 264 A C 2.014 179.383 177.584 -0.357 0.000 1.182 264 A CA 2.429 54.282 52.037 -0.306 0.000 0.633 264 A CB -0.856 17.757 19.000 -0.645 0.000 0.819 264 A HN 1.475 nan 8.150 nan 0.000 0.448 265 H N -0.062 118.793 119.070 -0.358 0.000 2.545 265 H HA -0.046 4.509 4.556 -0.001 0.000 0.282 265 H C 1.470 176.607 175.328 -0.318 0.000 1.020 265 H CA 1.793 57.621 56.048 -0.366 0.000 1.243 265 H CB -0.947 28.592 29.762 -0.371 0.000 1.377 265 H HN 0.516 nan 8.280 nan 0.000 0.581 266 T N -1.975 112.131 114.554 -0.748 0.000 3.107 266 T HA 0.104 4.453 4.350 -0.001 0.000 0.249 266 T C 0.435 174.939 174.700 -0.326 0.000 1.096 266 T CA -0.375 61.382 62.100 -0.572 0.000 1.012 266 T CB 0.263 68.829 68.868 -0.503 0.000 0.977 266 T HN 0.167 nan 8.240 nan 0.000 0.527 267 Q N 0.692 120.320 119.800 -0.287 0.000 2.330 267 Q HA 0.440 4.779 4.340 -0.001 0.000 0.269 267 Q C 0.299 176.177 176.000 -0.203 0.000 1.022 267 Q CA -0.638 55.040 55.803 -0.208 0.000 0.796 267 Q CB 2.387 31.020 28.738 -0.175 0.000 1.271 267 Q HN 0.127 nan 8.270 nan 0.000 0.450 268 L N 3.383 124.509 121.223 -0.161 0.000 2.027 268 L HA 0.045 4.385 4.340 -0.001 0.000 0.206 268 L C 0.518 177.305 176.870 -0.139 0.000 1.074 268 L CA 1.892 56.644 54.840 -0.146 0.000 0.745 268 L CB 0.081 42.071 42.059 -0.114 0.000 0.898 268 L HN 0.699 nan 8.230 nan 0.000 0.433 269 L N 0.000 121.154 121.223 -0.116 0.000 2.949 269 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 269 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 269 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502