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 2p5t_1_B DATA FIRST_RESID 3 DATA SEQUENCE IQDYTDSEFK HALARNLRSL TRGKKSSKQP IAILLGGQSG AGKTTIHRIK DATA SEQUENCE QKEFQGNIVI IDGDSFRSQH PHYLELQQEY GKDSVEYTKD FAGKMVESLV DATA SEQUENCE TKLSSLGYNL LIEGTLRTVD VPKKTAQLLK NKGYEVQLAL IATKPELSYL DATA SEQUENCE STLIRYEELY IINPNQXXXX XXXHHDFIVN HLVDNTRKLE ELAIFERIQI DATA SEQUENCE YQRDRSCVYD SKENTTSAAD VLQELFFGEW SQVEKEMLQV GEKRLNELLE DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.135 176.117 0.029 0.000 1.063 3 I CA 0.000 61.303 61.300 0.006 0.000 1.566 3 I CB 0.000 38.033 38.000 0.054 0.000 1.214 4 Q N 1.173 121.053 119.800 0.133 0.000 2.036 4 Q HA 0.281 4.622 4.340 0.001 0.000 0.208 4 Q C -1.223 175.066 176.000 0.483 0.000 0.770 4 Q CA -0.090 55.877 55.803 0.272 0.000 0.992 4 Q CB 0.193 29.084 28.738 0.255 0.000 1.209 4 Q HN 0.469 nan 8.270 nan 0.000 0.445 5 D N 2.461 123.044 120.400 0.306 0.000 2.419 5 D HA 0.182 4.823 4.640 0.001 0.000 0.236 5 D C -0.404 176.136 176.300 0.400 0.000 1.165 5 D CA 0.679 54.837 54.000 0.264 0.000 0.882 5 D CB 0.178 41.046 40.800 0.114 0.000 1.201 5 D HN 0.312 nan 8.370 nan 0.000 0.443 6 Y N -2.476 117.941 120.300 0.196 0.000 2.373 6 Y HA 0.480 5.031 4.550 0.001 0.000 0.336 6 Y C 0.091 176.072 175.900 0.136 0.000 0.979 6 Y CA -1.300 56.888 58.100 0.146 0.000 1.080 6 Y CB 0.427 38.918 38.460 0.051 0.000 1.190 6 Y HN 0.282 nan 8.280 nan 0.000 0.446 7 T N -1.248 113.421 114.554 0.192 0.000 2.813 7 T HA 0.030 4.381 4.350 0.001 0.000 0.297 7 T C 0.532 175.336 174.700 0.174 0.000 1.036 7 T CA 0.010 62.175 62.100 0.108 0.000 1.044 7 T CB 0.972 69.899 68.868 0.097 0.000 0.993 7 T HN 0.810 nan 8.240 nan 0.000 0.535 8 D N 0.062 120.523 120.400 0.101 0.000 2.269 8 D HA -0.081 4.560 4.640 0.001 0.000 0.208 8 D C 2.282 178.692 176.300 0.182 0.000 0.963 8 D CA 1.268 55.345 54.000 0.129 0.000 0.864 8 D CB -0.228 40.594 40.800 0.037 0.000 0.936 8 D HN 0.713 nan 8.370 nan 0.000 0.505 9 S N -0.472 115.314 115.700 0.142 0.000 2.481 9 S HA -0.033 4.437 4.470 0.001 0.000 0.231 9 S C 1.687 176.392 174.600 0.175 0.000 0.996 9 S CA 0.426 58.705 58.200 0.132 0.000 0.942 9 S CB -0.077 63.166 63.200 0.071 0.000 0.768 9 S HN 0.243 nan 8.310 nan 0.000 0.520 10 E N 0.126 120.455 120.200 0.216 0.000 2.122 10 E HA 0.081 4.431 4.350 0.001 0.000 0.190 10 E C 1.536 178.320 176.600 0.307 0.000 0.977 10 E CA 0.725 57.263 56.400 0.230 0.000 0.820 10 E CB -0.223 29.597 29.700 0.200 0.000 0.770 10 E HN 0.601 nan 8.360 nan 0.000 0.462 11 F N 2.226 122.313 119.950 0.227 0.000 2.084 11 F HA -0.158 4.370 4.527 0.001 0.000 0.296 11 F C 1.998 177.836 175.800 0.062 0.000 1.111 11 F CA 1.526 59.611 58.000 0.140 0.000 1.224 11 F CB 0.148 39.257 39.000 0.181 0.000 0.991 11 F HN -0.218 nan 8.300 nan 0.000 0.471 12 K N -1.150 119.449 120.400 0.332 0.000 2.152 12 K HA -0.263 4.057 4.320 0.001 0.000 0.206 12 K C 1.926 178.591 176.600 0.108 0.000 1.048 12 K CA 1.623 58.025 56.287 0.192 0.000 0.933 12 K CB -0.452 32.152 32.500 0.173 0.000 0.721 12 K HN 0.408 nan 8.250 nan 0.000 0.447 13 H N 0.661 119.752 119.070 0.035 0.000 2.261 13 H HA 0.005 4.561 4.556 0.001 0.000 0.301 13 H C 1.840 177.143 175.328 -0.043 0.000 1.067 13 H CA 2.019 58.069 56.048 0.003 0.000 1.297 13 H CB -0.208 29.566 29.762 0.020 0.000 1.377 13 H HN 0.143 nan 8.280 nan 0.000 0.492 14 A N 0.384 123.132 122.820 -0.121 0.000 2.015 14 A HA -0.053 4.268 4.320 0.001 0.000 0.219 14 A C 2.362 179.770 177.584 -0.292 0.000 1.163 14 A CA 1.415 53.323 52.037 -0.215 0.000 0.646 14 A CB -0.772 18.187 19.000 -0.069 0.000 0.806 14 A HN 0.489 nan 8.150 nan 0.000 0.448 15 L N -0.317 120.701 121.223 -0.341 0.000 2.044 15 L HA 0.061 4.401 4.340 0.001 0.000 0.205 15 L C 2.622 179.369 176.870 -0.206 0.000 1.075 15 L CA 2.154 56.781 54.840 -0.356 0.000 0.747 15 L CB -0.928 40.925 42.059 -0.344 0.000 0.903 15 L HN 0.291 nan 8.230 nan 0.000 0.435 16 A N -0.123 122.614 122.820 -0.139 0.000 1.908 16 A HA -0.286 4.034 4.320 0.001 0.000 0.218 16 A C 2.534 180.044 177.584 -0.123 0.000 1.181 16 A CA 2.005 53.984 52.037 -0.096 0.000 0.627 16 A CB -0.721 18.247 19.000 -0.053 0.000 0.818 16 A HN 0.544 nan 8.150 nan 0.000 0.445 17 R N -0.301 120.088 120.500 -0.185 0.000 2.083 17 R HA -0.162 4.179 4.340 0.001 0.000 0.237 17 R C 1.832 178.055 176.300 -0.128 0.000 1.137 17 R CA 1.883 57.878 56.100 -0.175 0.000 0.951 17 R CB -0.310 29.839 30.300 -0.252 0.000 0.851 17 R HN 0.509 nan 8.270 nan 0.000 0.434 18 N N 0.375 118.987 118.700 -0.146 0.000 2.244 18 N HA -0.119 4.622 4.740 0.001 0.000 0.183 18 N C 1.724 177.171 175.510 -0.105 0.000 1.016 18 N CA 1.094 54.076 53.050 -0.113 0.000 0.866 18 N CB -0.074 38.301 38.487 -0.187 0.000 0.980 18 N HN 0.272 nan 8.380 nan 0.000 0.430 19 L N 0.357 121.512 121.223 -0.114 0.000 2.109 19 L HA -0.013 4.327 4.340 0.001 0.000 0.207 19 L C 2.580 179.408 176.870 -0.070 0.000 1.086 19 L CA 0.723 55.511 54.840 -0.087 0.000 0.760 19 L CB -0.230 41.791 42.059 -0.063 0.000 0.910 19 L HN 0.092 nan 8.230 nan 0.000 0.437 20 R N -0.332 120.131 120.500 -0.063 0.000 2.073 20 R HA -0.162 4.179 4.340 0.001 0.000 0.234 20 R C 2.520 178.784 176.300 -0.059 0.000 1.134 20 R CA 1.762 57.833 56.100 -0.049 0.000 0.952 20 R CB -0.178 30.094 30.300 -0.047 0.000 0.850 20 R HN 0.189 nan 8.270 nan 0.000 0.433 21 S N 0.724 116.385 115.700 -0.065 0.000 2.369 21 S HA -0.160 4.310 4.470 0.001 0.000 0.225 21 S C 1.823 176.377 174.600 -0.077 0.000 1.043 21 S CA 1.618 59.782 58.200 -0.059 0.000 1.074 21 S CB -0.194 62.981 63.200 -0.043 0.000 0.962 21 S HN 0.289 nan 8.310 nan 0.000 0.433 22 L N 0.091 121.256 121.223 -0.097 0.000 2.341 22 L HA 0.019 4.359 4.340 0.001 0.000 0.214 22 L C 2.524 179.249 176.870 -0.242 0.000 1.115 22 L CA 0.781 55.537 54.840 -0.140 0.000 0.820 22 L CB -0.611 41.376 42.059 -0.120 0.000 0.944 22 L HN 0.260 nan 8.230 nan 0.000 0.452 23 T N -0.573 113.834 114.554 -0.246 0.000 2.915 23 T HA -0.036 4.315 4.350 0.001 0.000 0.269 23 T C 0.906 175.511 174.700 -0.158 0.000 1.071 23 T CA 0.265 62.173 62.100 -0.318 0.000 1.132 23 T CB -0.087 68.709 68.868 -0.120 0.000 0.878 23 T HN 0.145 nan 8.240 nan 0.000 0.479 24 R N 1.170 121.613 120.500 -0.096 0.000 2.485 24 R HA 0.096 4.437 4.340 0.001 0.000 0.304 24 R C 1.448 177.730 176.300 -0.030 0.000 0.934 24 R CA 0.832 56.906 56.100 -0.044 0.000 1.102 24 R CB -0.754 29.519 30.300 -0.044 0.000 0.906 24 R HN 0.477 nan 8.270 nan 0.000 0.407 25 G N 2.307 111.111 108.800 0.006 0.000 2.168 25 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 25 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 25 G C -0.119 174.807 174.900 0.044 0.000 0.997 25 G CA 0.387 45.500 45.100 0.022 0.000 0.708 25 G HN 0.487 nan 8.290 nan 0.000 0.520 26 K N 0.060 120.501 120.400 0.069 0.000 2.207 26 K HA 0.630 4.950 4.320 0.001 0.000 0.255 26 K C -0.031 176.766 176.600 0.327 0.000 0.941 26 K CA -0.629 55.749 56.287 0.151 0.000 0.825 26 K CB 2.147 34.663 32.500 0.026 0.000 1.119 26 K HN 0.212 nan 8.250 nan 0.000 0.430 27 K N 0.916 121.481 120.400 0.274 0.000 2.316 27 K HA 0.262 4.582 4.320 0.001 0.000 0.251 27 K C 0.055 176.672 176.600 0.029 0.000 0.934 27 K CA -0.549 55.831 56.287 0.155 0.000 0.802 27 K CB 2.026 34.572 32.500 0.076 0.000 1.171 27 K HN 0.817 nan 8.250 nan 0.000 0.426 28 S N 0.526 116.098 115.700 -0.214 0.000 2.596 28 S HA 0.167 4.638 4.470 0.001 0.000 0.260 28 S C 0.078 174.588 174.600 -0.150 0.000 1.336 28 S CA -0.471 57.516 58.200 -0.356 0.000 0.993 28 S CB 1.191 64.140 63.200 -0.419 0.000 0.923 28 S HN 0.430 nan 8.310 nan 0.000 0.567 29 S N -0.467 115.143 115.700 -0.151 0.000 2.575 29 S HA 0.385 4.855 4.470 0.001 0.000 0.278 29 S C 0.447 174.971 174.600 -0.127 0.000 1.139 29 S CA -0.869 57.271 58.200 -0.099 0.000 0.954 29 S CB 1.221 64.387 63.200 -0.056 0.000 1.054 29 S HN 0.686 nan 8.310 nan 0.000 0.483 30 K N 1.845 122.189 120.400 -0.094 0.000 2.283 30 K HA 0.046 4.366 4.320 0.001 0.000 0.202 30 K C 0.026 176.565 176.600 -0.102 0.000 1.048 30 K CA 0.952 57.185 56.287 -0.090 0.000 0.948 30 K CB 0.079 32.543 32.500 -0.060 0.000 0.742 30 K HN 0.601 nan 8.250 nan 0.000 0.458 31 Q N 0.805 120.549 119.800 -0.094 0.000 2.851 31 Q HA 0.260 4.601 4.340 0.001 0.000 0.331 31 Q C -2.486 173.449 176.000 -0.108 0.000 0.979 31 Q CA -1.674 54.076 55.803 -0.089 0.000 0.955 31 Q CB 1.319 30.034 28.738 -0.038 0.000 1.298 31 Q HN 0.115 nan 8.270 nan 0.000 0.432 32 P HA 0.406 nan 4.420 nan 0.000 0.279 32 P C -0.191 176.991 177.300 -0.196 0.000 1.252 32 P CA -0.427 62.477 63.100 -0.326 0.000 0.811 32 P CB 1.500 32.722 31.700 -0.797 0.000 1.035 33 I N 0.754 121.390 120.570 0.110 0.000 2.498 33 I HA 0.544 4.715 4.170 0.001 0.000 0.290 33 I C -0.221 176.110 176.117 0.357 0.000 1.032 33 I CA -0.911 60.556 61.300 0.277 0.000 1.073 33 I CB 2.033 40.225 38.000 0.321 0.000 1.251 33 I HN 0.321 nan 8.210 nan 0.000 0.426 34 A N 7.798 130.840 122.820 0.369 0.000 2.318 34 A HA 0.855 5.176 4.320 0.001 0.000 0.317 34 A C -0.762 176.904 177.584 0.137 0.000 1.159 34 A CA -0.420 51.715 52.037 0.162 0.000 0.799 34 A CB 0.623 19.616 19.000 -0.012 0.000 1.194 34 A HN 0.652 nan 8.150 nan 0.000 0.479 35 I N 3.463 124.079 120.570 0.077 0.000 2.418 35 I HA 0.318 4.489 4.170 0.001 0.000 0.287 35 I C -0.602 175.556 176.117 0.069 0.000 1.008 35 I CA -0.302 61.051 61.300 0.089 0.000 1.104 35 I CB 1.575 39.618 38.000 0.073 0.000 1.264 35 I HN 0.483 nan 8.210 nan 0.000 0.438 36 L N 6.531 127.800 121.223 0.077 0.000 2.334 36 L HA 0.547 4.888 4.340 0.001 0.000 0.277 36 L C -0.516 176.351 176.870 -0.005 0.000 1.075 36 L CA -0.747 54.125 54.840 0.054 0.000 0.804 36 L CB 1.341 43.473 42.059 0.121 0.000 1.174 36 L HN 0.431 nan 8.230 nan 0.000 0.438 37 L N 2.175 123.403 121.223 0.008 0.000 2.287 37 L HA 0.622 4.963 4.340 0.001 0.000 0.287 37 L C 0.430 177.290 176.870 -0.017 0.000 1.022 37 L CA -0.294 54.541 54.840 -0.009 0.000 0.814 37 L CB 1.614 43.673 42.059 0.000 0.000 1.217 37 L HN 0.682 nan 8.230 nan 0.000 0.420 38 G N 1.057 109.837 108.800 -0.032 0.000 2.568 38 G HA2 0.823 4.783 3.960 0.001 0.000 0.313 38 G HA3 0.823 4.783 3.960 0.001 0.000 0.313 38 G C -0.505 174.392 174.900 -0.006 0.000 1.227 38 G CA -0.506 44.584 45.100 -0.018 0.000 0.979 38 G HN 0.884 nan 8.290 nan 0.000 0.486 39 G N -1.212 107.598 108.800 0.017 0.000 2.402 39 G HA2 0.131 4.091 3.960 0.001 0.000 0.666 39 G HA3 0.131 4.091 3.960 0.001 0.000 0.666 39 G C -0.416 174.496 174.900 0.020 0.000 1.402 39 G CA -0.849 44.271 45.100 0.034 0.000 0.920 39 G HN 0.733 nan 8.290 nan 0.000 0.651 40 Q N 0.367 120.170 119.800 0.004 0.000 2.342 40 Q HA 0.137 4.477 4.340 0.001 0.000 0.330 40 Q C 1.822 177.815 176.000 -0.011 0.000 1.117 40 Q CA 0.781 56.563 55.803 -0.035 0.000 1.010 40 Q CB 0.795 29.442 28.738 -0.152 0.000 1.204 40 Q HN 0.852 nan 8.270 nan 0.000 0.400 41 S N 2.159 117.881 115.700 0.037 0.000 2.377 41 S HA -0.168 4.302 4.470 0.001 0.000 0.224 41 S C 1.408 176.010 174.600 0.003 0.000 1.042 41 S CA 1.774 60.017 58.200 0.070 0.000 1.086 41 S CB -0.329 62.979 63.200 0.181 0.000 0.995 41 S HN 0.865 nan 8.310 nan 0.000 0.428 42 G N -0.408 108.367 108.800 -0.042 0.000 3.327 42 G HA2 0.474 4.435 3.960 0.001 0.000 0.240 42 G HA3 0.474 4.435 3.960 0.001 0.000 0.240 42 G C 1.009 175.864 174.900 -0.074 0.000 1.222 42 G CA 0.496 45.557 45.100 -0.065 0.000 0.871 42 G HN 0.634 nan 8.290 nan 0.000 0.525 43 A N -0.153 122.623 122.820 -0.073 0.000 2.067 43 A HA 0.474 4.795 4.320 0.001 0.000 0.217 43 A C 1.758 179.304 177.584 -0.063 0.000 1.156 43 A CA 1.130 53.123 52.037 -0.075 0.000 0.683 43 A CB -0.229 18.737 19.000 -0.056 0.000 0.808 43 A HN 1.594 nan 8.150 nan 0.000 0.455 44 G N -0.388 108.376 108.800 -0.059 0.000 2.742 44 G HA2 -0.176 3.784 3.960 0.001 0.000 0.257 44 G HA3 -0.176 3.784 3.960 0.001 0.000 0.257 44 G C 0.347 175.187 174.900 -0.099 0.000 1.143 44 G CA 0.397 45.458 45.100 -0.065 0.000 1.064 44 G HN 0.381 nan 8.290 nan 0.000 0.529 45 K N -0.126 120.200 120.400 -0.123 0.000 2.209 45 K HA -0.082 4.239 4.320 0.001 0.000 0.204 45 K C 2.813 179.166 176.600 -0.412 0.000 1.048 45 K CA 1.923 58.075 56.287 -0.225 0.000 0.940 45 K CB -0.167 32.213 32.500 -0.200 0.000 0.729 45 K HN 0.696 nan 8.250 nan 0.000 0.451 46 T N -1.754 112.636 114.554 -0.272 0.000 2.896 46 T HA -0.185 4.165 4.350 0.001 0.000 0.270 46 T C 1.808 176.428 174.700 -0.133 0.000 1.104 46 T CA 1.810 63.811 62.100 -0.164 0.000 1.115 46 T CB -0.593 68.275 68.868 -0.000 0.000 0.843 46 T HN 0.088 nan 8.240 nan 0.000 0.523 47 T N 1.931 116.392 114.554 -0.155 0.000 2.777 47 T HA 0.148 4.498 4.350 0.001 0.000 0.266 47 T C 1.881 176.469 174.700 -0.186 0.000 1.040 47 T CA 1.054 63.076 62.100 -0.130 0.000 1.141 47 T CB -0.355 68.449 68.868 -0.107 0.000 0.868 47 T HN 0.455 nan 8.240 nan 0.000 0.444 48 I N 0.476 120.891 120.570 -0.259 0.000 2.315 48 I HA -0.182 3.989 4.170 0.001 0.000 0.248 48 I C 2.478 178.506 176.117 -0.149 0.000 1.117 48 I CA 1.084 62.211 61.300 -0.289 0.000 1.404 48 I CB -0.528 37.332 38.000 -0.233 0.000 1.071 48 I HN 0.285 nan 8.210 nan 0.000 0.419 49 H N 1.524 120.538 119.070 -0.093 0.000 2.289 49 H HA -0.151 4.405 4.556 0.001 0.000 0.296 49 H C 2.425 177.713 175.328 -0.066 0.000 1.091 49 H CA 1.479 57.485 56.048 -0.070 0.000 1.274 49 H CB -0.524 29.204 29.762 -0.058 0.000 1.364 49 H HN 0.325 nan 8.280 nan 0.000 0.490 50 R N -0.017 120.511 120.500 0.047 0.000 2.081 50 R HA -0.086 4.254 4.340 0.001 0.000 0.235 50 R C 2.635 178.918 176.300 -0.028 0.000 1.131 50 R CA 1.515 57.615 56.100 0.001 0.000 0.960 50 R CB -0.340 29.947 30.300 -0.022 0.000 0.856 50 R HN 0.271 nan 8.270 nan 0.000 0.436 51 I N 0.957 121.468 120.570 -0.098 0.000 2.142 51 I HA -0.259 3.912 4.170 0.001 0.000 0.240 51 I C 2.140 178.240 176.117 -0.028 0.000 1.078 51 I CA 1.327 62.547 61.300 -0.133 0.000 1.343 51 I CB -0.178 37.595 38.000 -0.379 0.000 1.046 51 I HN -0.027 nan 8.210 nan 0.000 0.405 52 K N 0.212 120.617 120.400 0.009 0.000 2.296 52 K HA -0.105 4.216 4.320 0.001 0.000 0.200 52 K C 2.035 178.765 176.600 0.217 0.000 1.048 52 K CA 0.830 57.216 56.287 0.166 0.000 0.966 52 K CB -0.174 32.402 32.500 0.126 0.000 0.754 52 K HN 0.241 nan 8.250 nan 0.000 0.466 53 Q N 1.397 121.262 119.800 0.108 0.000 2.096 53 Q HA -0.056 4.285 4.340 0.001 0.000 0.197 53 Q C 1.930 177.996 176.000 0.109 0.000 0.964 53 Q CA 1.586 57.446 55.803 0.094 0.000 0.838 53 Q CB 0.061 28.821 28.738 0.037 0.000 0.906 53 Q HN 0.140 nan 8.270 nan 0.000 0.444 54 K N -0.039 120.405 120.400 0.073 0.000 2.103 54 K HA -0.126 4.195 4.320 0.001 0.000 0.204 54 K C 1.866 178.498 176.600 0.053 0.000 1.052 54 K CA 1.351 57.667 56.287 0.049 0.000 0.945 54 K CB -0.032 32.479 32.500 0.019 0.000 0.722 54 K HN 0.234 nan 8.250 nan 0.000 0.443 55 E N -1.016 119.232 120.200 0.079 0.000 2.204 55 E HA -0.117 4.234 4.350 0.001 0.000 0.194 55 E C 0.533 177.076 176.600 -0.094 0.000 0.989 55 E CA 0.840 57.246 56.400 0.010 0.000 0.824 55 E CB 0.114 29.841 29.700 0.045 0.000 0.756 55 E HN 0.309 nan 8.360 nan 0.000 0.477 56 F N 0.499 120.459 119.950 0.016 0.000 2.639 56 F HA 0.216 4.743 4.527 0.001 0.000 0.302 56 F C 0.061 175.873 175.800 0.019 0.000 1.097 56 F CA -0.158 57.856 58.000 0.024 0.000 1.294 56 F CB 0.496 39.517 39.000 0.035 0.000 1.027 56 F HN -0.164 nan 8.300 nan 0.000 0.550 57 Q N 0.586 120.462 119.800 0.127 0.000 2.443 57 Q HA -0.265 4.075 4.340 0.001 0.000 0.337 57 Q C 1.368 177.419 176.000 0.086 0.000 1.401 57 Q CA 0.551 56.400 55.803 0.076 0.000 0.943 57 Q CB -1.685 27.077 28.738 0.040 0.000 1.177 57 Q HN 0.786 nan 8.270 nan 0.000 0.394 58 G N 0.299 109.154 108.800 0.093 0.000 2.234 58 G HA2 -0.376 3.584 3.960 0.001 0.000 0.260 58 G HA3 -0.376 3.584 3.960 0.001 0.000 0.260 58 G C 0.121 175.067 174.900 0.076 0.000 0.987 58 G CA 0.350 45.489 45.100 0.065 0.000 0.625 58 G HN 0.517 nan 8.290 nan 0.000 0.532 59 N N 0.404 119.185 118.700 0.135 0.000 3.324 59 N HA 0.565 5.306 4.740 0.001 0.000 0.302 59 N C -0.521 175.060 175.510 0.119 0.000 1.360 59 N CA -0.230 52.906 53.050 0.144 0.000 1.190 59 N CB -0.250 38.343 38.487 0.177 0.000 1.462 59 N HN 0.632 nan 8.380 nan 0.000 0.532 60 I N 0.486 121.058 120.570 0.003 0.000 2.680 60 I HA 0.335 4.506 4.170 0.001 0.000 0.291 60 I C -1.274 174.774 176.117 -0.116 0.000 1.244 60 I CA -0.872 60.347 61.300 -0.136 0.000 1.042 60 I CB 1.749 39.519 38.000 -0.382 0.000 1.277 60 I HN -0.212 nan 8.210 nan 0.000 0.423 61 V N 8.092 127.936 119.914 -0.117 0.000 2.432 61 V HA 0.345 4.465 4.120 0.001 0.000 0.271 61 V C 0.304 176.329 176.094 -0.115 0.000 1.046 61 V CA -0.133 62.088 62.300 -0.132 0.000 0.945 61 V CB 1.127 32.849 31.823 -0.169 0.000 0.992 61 V HN 0.447 nan 8.190 nan 0.000 0.471 62 I N 6.284 126.774 120.570 -0.133 0.000 2.331 62 I HA 0.416 4.586 4.170 0.001 0.000 0.292 62 I C -0.303 175.755 176.117 -0.098 0.000 0.998 62 I CA -0.171 61.038 61.300 -0.152 0.000 1.267 62 I CB 1.339 39.156 38.000 -0.306 0.000 1.386 62 I HN 0.458 nan 8.210 nan 0.000 0.476 63 I N 5.631 126.180 120.570 -0.035 0.000 2.405 63 I HA 0.181 4.351 4.170 0.001 0.000 0.280 63 I C -0.731 175.415 176.117 0.049 0.000 1.027 63 I CA -0.287 61.056 61.300 0.072 0.000 1.161 63 I CB 1.234 39.299 38.000 0.108 0.000 1.300 63 I HN 0.493 nan 8.210 nan 0.000 0.463 64 D N 4.525 124.879 120.400 -0.076 0.000 2.454 64 D HA 0.312 4.953 4.640 0.001 0.000 0.225 64 D C 1.373 177.592 176.300 -0.134 0.000 1.081 64 D CA -0.324 53.616 54.000 -0.099 0.000 0.864 64 D CB 1.610 42.322 40.800 -0.146 0.000 1.040 64 D HN 0.570 nan 8.370 nan 0.000 0.517 65 G N 3.389 112.239 108.800 0.083 0.000 2.503 65 G HA2 -0.337 3.623 3.960 0.001 0.000 0.221 65 G HA3 -0.337 3.623 3.960 0.001 0.000 0.221 65 G C 1.206 176.176 174.900 0.118 0.000 1.131 65 G CA 0.735 45.964 45.100 0.215 0.000 0.756 65 G HN 0.525 nan 8.290 nan 0.000 0.572 66 D N 0.674 121.082 120.400 0.013 0.000 2.117 66 D HA -0.125 4.516 4.640 0.001 0.000 0.197 66 D C 2.969 179.232 176.300 -0.062 0.000 0.987 66 D CA 1.544 55.552 54.000 0.014 0.000 0.829 66 D CB -0.482 40.334 40.800 0.027 0.000 0.961 66 D HN 0.485 nan 8.370 nan 0.000 0.460 67 S N 0.119 115.675 115.700 -0.240 0.000 2.419 67 S HA -0.164 4.307 4.470 0.001 0.000 0.233 67 S C 1.688 176.109 174.600 -0.300 0.000 1.016 67 S CA 0.556 58.553 58.200 -0.338 0.000 0.974 67 S CB -0.737 62.151 63.200 -0.520 0.000 0.786 67 S HN 0.113 nan 8.310 nan 0.000 0.492 68 F N 1.932 121.879 119.950 -0.007 0.000 2.802 68 F HA 0.359 4.886 4.527 0.001 0.000 0.300 68 F C 2.341 178.200 175.800 0.098 0.000 1.168 68 F CA -0.540 57.478 58.000 0.031 0.000 1.433 68 F CB -0.474 38.537 39.000 0.019 0.000 1.115 68 F HN 0.122 nan 8.300 nan 0.000 0.582 69 R N -0.112 120.473 120.500 0.142 0.000 2.066 69 R HA -0.103 4.238 4.340 0.001 0.000 0.232 69 R C 2.209 178.379 176.300 -0.218 0.000 1.131 69 R CA 1.619 57.771 56.100 0.086 0.000 0.955 69 R CB -0.535 29.828 30.300 0.104 0.000 0.851 69 R HN 0.188 nan 8.270 nan 0.000 0.432 70 S N 1.372 116.746 115.700 -0.542 0.000 2.469 70 S HA -0.141 4.329 4.470 0.001 0.000 0.238 70 S C 1.484 175.780 174.600 -0.508 0.000 0.998 70 S CA 0.952 58.483 58.200 -1.116 0.000 0.957 70 S CB -0.122 62.628 63.200 -0.750 0.000 0.764 70 S HN 0.404 nan 8.310 nan 0.000 0.514 71 Q N 0.263 119.926 119.800 -0.228 0.000 2.444 71 Q HA 0.065 4.406 4.340 0.001 0.000 0.206 71 Q C 0.052 175.793 176.000 -0.432 0.000 0.948 71 Q CA 0.053 55.774 55.803 -0.137 0.000 0.946 71 Q CB -0.146 28.657 28.738 0.109 0.000 1.027 71 Q HN 0.667 nan 8.270 nan 0.000 0.513 72 H N 1.526 120.176 119.070 -0.700 0.000 2.975 72 H HA 0.009 4.565 4.556 0.001 0.000 0.303 72 H C -1.628 173.459 175.328 -0.402 0.000 1.023 72 H CA -1.463 54.048 56.048 -0.896 0.000 1.473 72 H CB 1.048 30.523 29.762 -0.478 0.000 1.498 72 H HN -0.083 nan 8.280 nan 0.000 0.549 73 P HA -0.174 nan 4.420 nan 0.000 0.223 73 P C -0.479 176.528 177.300 -0.488 0.000 1.140 73 P CA 1.625 64.488 63.100 -0.395 0.000 0.783 73 P CB 0.164 31.592 31.700 -0.454 0.000 0.759 74 H N -5.128 114.102 119.070 0.267 0.000 2.767 74 H HA 0.173 4.729 4.556 0.001 0.000 0.235 74 H C 0.767 176.196 175.328 0.168 0.000 1.256 74 H CA -0.444 55.731 56.048 0.212 0.000 0.957 74 H CB -0.348 29.535 29.762 0.200 0.000 2.117 74 H HN -0.050 nan 8.280 nan 0.000 0.602 75 Y N 1.547 121.905 120.300 0.096 0.000 2.097 75 Y HA -0.281 4.270 4.550 0.001 0.000 0.282 75 Y C 1.739 177.657 175.900 0.030 0.000 1.152 75 Y CA 1.768 59.880 58.100 0.020 0.000 1.136 75 Y CB -0.272 38.190 38.460 0.003 0.000 0.975 75 Y HN 0.299 nan 8.280 nan 0.000 0.498 76 L N -0.003 121.281 121.223 0.102 0.000 2.051 76 L HA -0.293 4.048 4.340 0.001 0.000 0.214 76 L C 2.464 179.308 176.870 -0.044 0.000 1.076 76 L CA 1.827 56.672 54.840 0.010 0.000 0.758 76 L CB -0.668 41.436 42.059 0.074 0.000 0.890 76 L HN 0.318 nan 8.230 nan 0.000 0.433 77 E N 0.189 120.398 120.200 0.015 0.000 2.072 77 E HA -0.174 4.177 4.350 0.001 0.000 0.191 77 E C 2.286 178.854 176.600 -0.054 0.000 0.985 77 E CA 1.133 57.533 56.400 0.000 0.000 0.801 77 E CB -0.395 29.335 29.700 0.052 0.000 0.750 77 E HN 0.528 nan 8.360 nan 0.000 0.452 78 L N 0.623 121.795 121.223 -0.085 0.000 2.313 78 L HA -0.061 4.279 4.340 0.001 0.000 0.214 78 L C 2.732 179.517 176.870 -0.142 0.000 1.119 78 L CA 0.676 55.453 54.840 -0.105 0.000 0.809 78 L CB -0.234 41.722 42.059 -0.172 0.000 0.933 78 L HN 0.128 nan 8.230 nan 0.000 0.449 79 Q N 0.338 119.977 119.800 -0.269 0.000 2.163 79 Q HA -0.155 4.186 4.340 0.001 0.000 0.198 79 Q C 1.500 177.421 176.000 -0.131 0.000 0.954 79 Q CA 0.851 56.501 55.803 -0.255 0.000 0.851 79 Q CB 0.203 28.703 28.738 -0.397 0.000 0.928 79 Q HN 0.491 nan 8.270 nan 0.000 0.459 80 Q N 0.283 120.016 119.800 -0.112 0.000 2.362 80 Q HA -0.103 4.238 4.340 0.001 0.000 0.215 80 Q C 0.248 176.188 176.000 -0.100 0.000 0.944 80 Q CA 0.652 56.407 55.803 -0.081 0.000 0.964 80 Q CB 0.235 28.938 28.738 -0.058 0.000 0.998 80 Q HN 0.513 nan 8.270 nan 0.000 0.488 81 E N -2.400 117.725 120.200 -0.126 0.000 3.875 81 E HA -0.012 4.339 4.350 0.001 0.000 0.239 81 E C -0.569 175.887 176.600 -0.241 0.000 1.293 81 E CA -0.497 55.773 56.400 -0.218 0.000 1.646 81 E CB -0.115 29.395 29.700 -0.317 0.000 1.954 81 E HN 0.125 nan 8.360 nan 0.000 0.686 82 Y N 3.068 123.284 120.300 -0.140 0.000 2.683 82 Y HA 0.240 4.791 4.550 0.001 0.000 0.355 82 Y C 1.658 177.507 175.900 -0.084 0.000 1.199 82 Y CA 0.558 58.590 58.100 -0.114 0.000 1.654 82 Y CB 0.573 38.941 38.460 -0.153 0.000 1.361 82 Y HN 0.508 nan 8.280 nan 0.000 0.493 83 G N 2.832 111.658 108.800 0.044 0.000 2.469 83 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 83 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 83 G C 1.323 176.260 174.900 0.062 0.000 1.136 83 G CA 1.342 46.463 45.100 0.035 0.000 0.759 83 G HN 0.671 nan 8.290 nan 0.000 0.562 84 K N -1.449 119.002 120.400 0.085 0.000 2.611 84 K HA 0.108 4.428 4.320 0.001 0.000 0.209 84 K C 0.073 176.721 176.600 0.081 0.000 1.658 84 K CA 0.135 56.470 56.287 0.080 0.000 1.080 84 K CB 0.278 32.822 32.500 0.072 0.000 1.430 84 K HN -0.009 nan 8.250 nan 0.000 0.596 85 D N 2.709 123.182 120.400 0.122 0.000 2.400 85 D HA 0.007 4.647 4.640 0.001 0.000 0.243 85 D C 0.917 177.228 176.300 0.018 0.000 1.184 85 D CA 0.301 54.368 54.000 0.112 0.000 0.853 85 D CB 0.365 41.284 40.800 0.198 0.000 0.944 85 D HN 0.293 nan 8.370 nan 0.000 0.501 86 S N -1.531 114.184 115.700 0.025 0.000 2.562 86 S HA -0.021 4.450 4.470 0.001 0.000 0.221 86 S C 1.921 176.551 174.600 0.050 0.000 0.975 86 S CA -0.188 57.979 58.200 -0.055 0.000 0.918 86 S CB 0.073 63.240 63.200 -0.055 0.000 0.772 86 S HN 0.113 nan 8.310 nan 0.000 0.531 87 V N 2.051 122.009 119.914 0.072 0.000 2.343 87 V HA -0.147 3.973 4.120 0.001 0.000 0.247 87 V C 2.543 178.691 176.094 0.090 0.000 1.051 87 V CA 2.099 64.455 62.300 0.093 0.000 1.036 87 V CB -0.679 31.187 31.823 0.072 0.000 0.654 87 V HN 0.421 nan 8.190 nan 0.000 0.451 88 E N -1.282 118.949 120.200 0.052 0.000 2.347 88 E HA -0.103 4.248 4.350 0.001 0.000 0.196 88 E C 1.666 178.195 176.600 -0.119 0.000 1.008 88 E CA 0.752 57.126 56.400 -0.042 0.000 0.852 88 E CB -0.150 29.473 29.700 -0.129 0.000 0.783 88 E HN 0.797 nan 8.360 nan 0.000 0.505 89 Y N -1.020 119.231 120.300 -0.082 0.000 2.500 89 Y HA 0.024 4.574 4.550 0.001 0.000 0.270 89 Y C 2.107 178.010 175.900 0.005 0.000 1.134 89 Y CA 1.068 59.127 58.100 -0.068 0.000 1.293 89 Y CB 0.421 38.756 38.460 -0.208 0.000 1.063 89 Y HN 0.119 nan 8.280 nan 0.000 0.534 90 T N -3.510 111.153 114.554 0.182 0.000 3.034 90 T HA 0.042 4.392 4.350 0.001 0.000 0.248 90 T C 1.651 176.542 174.700 0.319 0.000 1.040 90 T CA 0.308 62.556 62.100 0.247 0.000 1.107 90 T CB 0.001 68.998 68.868 0.216 0.000 0.932 90 T HN -0.139 nan 8.240 nan 0.000 0.474 91 K N 1.867 122.398 120.400 0.219 0.000 2.288 91 K HA 0.013 4.333 4.320 0.001 0.000 0.201 91 K C 1.797 178.513 176.600 0.193 0.000 1.048 91 K CA 1.073 57.475 56.287 0.191 0.000 0.956 91 K CB -0.670 31.907 32.500 0.127 0.000 0.746 91 K HN 0.476 nan 8.250 nan 0.000 0.461 92 D N -0.948 119.581 120.400 0.215 0.000 2.104 92 D HA -0.224 4.417 4.640 0.001 0.000 0.194 92 D C 1.679 178.174 176.300 0.326 0.000 0.994 92 D CA 1.380 55.524 54.000 0.240 0.000 0.830 92 D CB -0.151 40.806 40.800 0.261 0.000 0.959 92 D HN 0.259 nan 8.370 nan 0.000 0.452 93 F N 0.712 120.800 119.950 0.231 0.000 2.098 93 F HA 0.053 4.580 4.527 0.001 0.000 0.294 93 F C 2.169 178.024 175.800 0.092 0.000 1.107 93 F CA 1.626 59.677 58.000 0.086 0.000 1.234 93 F CB -0.685 38.285 39.000 -0.051 0.000 1.002 93 F HN 0.033 nan 8.300 nan 0.000 0.472 94 A N 0.626 123.619 122.820 0.289 0.000 1.883 94 A HA -0.101 4.219 4.320 0.001 0.000 0.217 94 A C 2.471 180.067 177.584 0.020 0.000 1.186 94 A CA 1.908 54.042 52.037 0.163 0.000 0.624 94 A CB -1.899 17.278 19.000 0.296 0.000 0.822 94 A HN 0.559 nan 8.150 nan 0.000 0.444 95 G N -0.285 108.556 108.800 0.068 0.000 2.446 95 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 95 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 95 G C 1.627 176.529 174.900 0.004 0.000 1.168 95 G CA 1.067 46.193 45.100 0.043 0.000 0.771 95 G HN 0.566 nan 8.290 nan 0.000 0.551 96 K N -0.588 119.827 120.400 0.024 0.000 2.211 96 K HA 0.014 4.335 4.320 0.001 0.000 0.203 96 K C 2.379 179.060 176.600 0.134 0.000 1.050 96 K CA 1.016 57.345 56.287 0.069 0.000 0.945 96 K CB -0.218 32.314 32.500 0.053 0.000 0.732 96 K HN 0.303 nan 8.250 nan 0.000 0.451 97 M N 1.283 120.796 119.600 -0.145 0.000 2.117 97 M HA -0.142 4.338 4.480 0.001 0.000 0.262 97 M C 1.919 177.971 176.300 -0.414 0.000 1.065 97 M CA 1.512 56.493 55.300 -0.532 0.000 1.114 97 M CB -0.247 31.791 32.600 -0.937 0.000 1.361 97 M HN -0.126 nan 8.290 nan 0.000 0.408 98 V N -0.049 119.714 119.914 -0.252 0.000 2.295 98 V HA -0.264 3.857 4.120 0.001 0.000 0.246 98 V C 2.253 178.296 176.094 -0.086 0.000 1.049 98 V CA 2.083 64.305 62.300 -0.130 0.000 1.024 98 V CB -1.050 30.770 31.823 -0.006 0.000 0.648 98 V HN 0.501 nan 8.190 nan 0.000 0.447 99 E N 0.554 120.724 120.200 -0.050 0.000 2.048 99 E HA -0.244 4.107 4.350 0.001 0.000 0.202 99 E C 2.443 179.025 176.600 -0.030 0.000 1.021 99 E CA 2.036 58.419 56.400 -0.028 0.000 0.825 99 E CB -0.259 29.435 29.700 -0.011 0.000 0.756 99 E HN 0.567 nan 8.360 nan 0.000 0.454 100 S N 0.716 116.409 115.700 -0.011 0.000 2.382 100 S HA -0.125 4.346 4.470 0.001 0.000 0.228 100 S C 2.044 176.613 174.600 -0.052 0.000 1.027 100 S CA 0.754 58.954 58.200 0.001 0.000 0.991 100 S CB -0.156 63.099 63.200 0.093 0.000 0.823 100 S HN 0.173 nan 8.310 nan 0.000 0.469 101 L N 0.783 121.937 121.223 -0.115 0.000 2.027 101 L HA -0.059 4.281 4.340 0.001 0.000 0.206 101 L C 2.364 179.195 176.870 -0.064 0.000 1.074 101 L CA 0.836 55.604 54.840 -0.119 0.000 0.745 101 L CB -0.629 41.315 42.059 -0.193 0.000 0.898 101 L HN 0.185 nan 8.230 nan 0.000 0.433 102 V N -0.512 119.364 119.914 -0.063 0.000 2.295 102 V HA -0.295 3.825 4.120 0.001 0.000 0.246 102 V C 2.544 178.607 176.094 -0.052 0.000 1.049 102 V CA 2.339 64.603 62.300 -0.062 0.000 1.024 102 V CB -0.820 30.963 31.823 -0.068 0.000 0.648 102 V HN 0.493 nan 8.190 nan 0.000 0.447 103 T N -0.176 114.356 114.554 -0.037 0.000 2.580 103 T HA -0.290 4.060 4.350 0.001 0.000 0.265 103 T C 2.013 176.718 174.700 0.008 0.000 1.063 103 T CA 2.151 64.240 62.100 -0.018 0.000 1.170 103 T CB -0.288 68.573 68.868 -0.012 0.000 0.863 103 T HN 0.298 nan 8.240 nan 0.000 0.418 104 K N 1.016 121.424 120.400 0.013 0.000 2.026 104 K HA 0.062 4.382 4.320 0.001 0.000 0.208 104 K C 2.137 178.785 176.600 0.080 0.000 1.048 104 K CA 1.271 57.580 56.287 0.037 0.000 0.929 104 K CB -0.731 31.784 32.500 0.024 0.000 0.713 104 K HN 0.314 nan 8.250 nan 0.000 0.439 105 L N 0.599 121.876 121.223 0.090 0.000 2.141 105 L HA -0.119 4.222 4.340 0.001 0.000 0.209 105 L C 2.298 179.302 176.870 0.223 0.000 1.094 105 L CA 1.350 56.309 54.840 0.200 0.000 0.763 105 L CB -0.579 41.569 42.059 0.148 0.000 0.908 105 L HN 0.290 nan 8.230 nan 0.000 0.437 106 S N -1.693 114.078 115.700 0.119 0.000 2.428 106 S HA -0.103 4.368 4.470 0.001 0.000 0.230 106 S C 2.035 176.777 174.600 0.236 0.000 1.014 106 S CA 1.092 59.382 58.200 0.151 0.000 0.957 106 S CB -0.205 62.931 63.200 -0.106 0.000 0.784 106 S HN 0.302 nan 8.310 nan 0.000 0.499 107 S N 2.020 117.797 115.700 0.128 0.000 2.371 107 S HA 0.225 4.695 4.470 0.001 0.000 0.224 107 S C 1.580 176.221 174.600 0.069 0.000 1.029 107 S CA 0.963 59.218 58.200 0.091 0.000 0.978 107 S CB -0.413 62.820 63.200 0.056 0.000 0.833 107 S HN 0.470 nan 8.310 nan 0.000 0.466 108 L N 0.887 122.154 121.223 0.074 0.000 2.599 108 L HA 0.236 4.577 4.340 0.001 0.000 0.230 108 L C 1.394 178.185 176.870 -0.131 0.000 1.141 108 L CA 0.244 55.074 54.840 -0.016 0.000 0.877 108 L CB -0.514 41.562 42.059 0.028 0.000 1.009 108 L HN 0.457 nan 8.230 nan 0.000 0.447 109 G N -0.750 108.059 108.800 0.015 0.000 2.256 109 G HA2 -0.311 3.649 3.960 0.001 0.000 0.272 109 G HA3 -0.311 3.649 3.960 0.001 0.000 0.272 109 G C -0.141 174.703 174.900 -0.092 0.000 1.076 109 G CA -0.311 44.758 45.100 -0.050 0.000 0.882 109 G HN 0.175 nan 8.290 nan 0.000 0.497 110 Y N -0.008 120.374 120.300 0.137 0.000 2.295 110 Y HA 0.388 4.938 4.550 0.001 0.000 0.331 110 Y C 1.301 177.292 175.900 0.151 0.000 1.311 110 Y CA -0.384 57.776 58.100 0.100 0.000 1.430 110 Y CB 0.646 39.148 38.460 0.070 0.000 1.339 110 Y HN 0.287 nan 8.280 nan 0.000 0.552 111 N N 1.401 120.267 118.700 0.277 0.000 2.458 111 N HA 0.425 5.165 4.740 0.001 0.000 0.270 111 N C -1.564 173.964 175.510 0.030 0.000 1.102 111 N CA -0.322 52.791 53.050 0.106 0.000 0.967 111 N CB 0.552 38.982 38.487 -0.096 0.000 1.078 111 N HN 0.282 nan 8.380 nan 0.000 0.471 112 L N 2.494 123.734 121.223 0.030 0.000 2.365 112 L HA 0.529 4.869 4.340 0.001 0.000 0.273 112 L C -1.125 175.705 176.870 -0.066 0.000 1.000 112 L CA -0.980 53.846 54.840 -0.024 0.000 0.819 112 L CB 1.588 43.635 42.059 -0.021 0.000 1.284 112 L HN 0.326 nan 8.230 nan 0.000 0.418 113 L N 4.829 126.012 121.223 -0.068 0.000 2.342 113 L HA 0.600 4.940 4.340 0.001 0.000 0.276 113 L C -0.944 175.931 176.870 0.008 0.000 0.997 113 L CA -0.022 54.800 54.840 -0.030 0.000 0.838 113 L CB 1.263 43.303 42.059 -0.032 0.000 1.224 113 L HN 0.400 nan 8.230 nan 0.000 0.416 114 I N 4.547 125.135 120.570 0.030 0.000 2.362 114 I HA 0.318 4.488 4.170 0.001 0.000 0.289 114 I C 0.001 176.153 176.117 0.058 0.000 0.994 114 I CA -0.535 60.789 61.300 0.039 0.000 1.158 114 I CB 1.438 39.454 38.000 0.026 0.000 1.315 114 I HN 0.473 nan 8.210 nan 0.000 0.451 115 E N 5.601 125.843 120.200 0.070 0.000 2.328 115 E HA 0.196 4.546 4.350 0.001 0.000 0.265 115 E C 0.250 176.873 176.600 0.037 0.000 1.057 115 E CA -0.112 56.326 56.400 0.063 0.000 0.916 115 E CB 1.009 30.752 29.700 0.072 0.000 0.993 115 E HN 0.780 nan 8.360 nan 0.000 0.446 116 G N 1.825 110.640 108.800 0.025 0.000 2.389 116 G HA2 0.250 4.210 3.960 0.001 0.000 0.328 116 G HA3 0.250 4.210 3.960 0.001 0.000 0.328 116 G C -0.061 174.839 174.900 -0.000 0.000 1.133 116 G CA -0.580 44.532 45.100 0.021 0.000 0.891 116 G HN 0.280 nan 8.290 nan 0.000 0.485 117 T N 2.867 117.417 114.554 -0.005 0.000 3.945 117 T HA 0.076 4.426 4.350 0.001 0.000 0.306 117 T C 1.403 176.103 174.700 0.000 0.000 1.475 117 T CA -0.204 61.877 62.100 -0.031 0.000 1.177 117 T CB 0.379 69.225 68.868 -0.037 0.000 1.272 117 T HN 0.246 nan 8.240 nan 0.000 0.930 118 L N 2.132 123.362 121.223 0.012 0.000 2.610 118 L HA 0.098 4.438 4.340 0.001 0.000 0.232 118 L C 2.475 179.376 176.870 0.052 0.000 1.149 118 L CA 0.696 55.556 54.840 0.034 0.000 0.872 118 L CB -0.186 41.890 42.059 0.029 0.000 0.992 118 L HN 0.439 nan 8.230 nan 0.000 0.447 119 R N -1.952 118.583 120.500 0.059 0.000 2.235 119 R HA 0.042 4.383 4.340 0.001 0.000 0.213 119 R C 0.042 176.344 176.300 0.004 0.000 1.059 119 R CA 0.843 57.003 56.100 0.100 0.000 0.997 119 R CB -1.037 29.363 30.300 0.168 0.000 0.884 119 R HN 0.222 nan 8.270 nan 0.000 0.462 120 T N -0.282 114.269 114.554 -0.005 0.000 2.888 120 T HA 0.347 4.698 4.350 0.001 0.000 0.284 120 T C 1.182 175.876 174.700 -0.010 0.000 1.017 120 T CA -0.897 61.182 62.100 -0.035 0.000 1.022 120 T CB 2.316 71.174 68.868 -0.017 0.000 1.013 120 T HN -0.144 nan 8.240 nan 0.000 0.465 121 V N 1.049 120.951 119.914 -0.020 0.000 2.446 121 V HA -0.069 4.052 4.120 0.001 0.000 0.244 121 V C 2.224 178.330 176.094 0.020 0.000 1.039 121 V CA 1.533 63.839 62.300 0.009 0.000 1.045 121 V CB -0.857 30.967 31.823 0.001 0.000 0.681 121 V HN 0.919 nan 8.190 nan 0.000 0.459 122 D N 1.073 121.476 120.400 0.005 0.000 2.085 122 D HA -0.143 4.497 4.640 0.001 0.000 0.199 122 D C 2.047 178.353 176.300 0.010 0.000 0.981 122 D CA 1.267 55.270 54.000 0.004 0.000 0.834 122 D CB -1.150 39.648 40.800 -0.004 0.000 0.992 122 D HN 0.164 nan 8.370 nan 0.000 0.457 123 V N 1.830 121.750 119.914 0.011 0.000 2.242 123 V HA -0.279 3.841 4.120 0.001 0.000 0.257 123 V C -0.421 175.688 176.094 0.026 0.000 1.073 123 V CA 2.939 65.248 62.300 0.014 0.000 1.058 123 V CB -1.360 30.471 31.823 0.013 0.000 0.664 123 V HN 0.237 nan 8.190 nan 0.000 0.451 124 P HA -0.149 nan 4.420 nan 0.000 0.215 124 P C 1.719 179.054 177.300 0.058 0.000 1.157 124 P CA 1.510 64.667 63.100 0.096 0.000 0.863 124 P CB -0.144 31.660 31.700 0.174 0.000 0.787 125 K N 0.663 121.082 120.400 0.032 0.000 2.020 125 K HA -0.217 4.103 4.320 0.001 0.000 0.212 125 K C 1.757 178.320 176.600 -0.061 0.000 1.050 125 K CA 1.807 58.067 56.287 -0.044 0.000 0.929 125 K CB -0.290 32.196 32.500 -0.024 0.000 0.714 125 K HN -0.030 nan 8.250 nan 0.000 0.443 126 K N -0.005 120.376 120.400 -0.031 0.000 2.283 126 K HA -0.065 4.256 4.320 0.001 0.000 0.202 126 K C 2.016 178.595 176.600 -0.036 0.000 1.048 126 K CA 1.325 57.592 56.287 -0.033 0.000 0.948 126 K CB -0.192 32.296 32.500 -0.020 0.000 0.742 126 K HN 0.300 nan 8.250 nan 0.000 0.458 127 T N 1.335 115.871 114.554 -0.029 0.000 2.814 127 T HA 0.009 4.359 4.350 0.001 0.000 0.254 127 T C 2.109 176.776 174.700 -0.055 0.000 1.037 127 T CA 1.192 63.273 62.100 -0.032 0.000 1.143 127 T CB -0.172 68.693 68.868 -0.005 0.000 0.866 127 T HN 0.299 nan 8.240 nan 0.000 0.431 128 A N 1.374 124.153 122.820 -0.068 0.000 1.972 128 A HA -0.137 4.183 4.320 0.001 0.000 0.219 128 A C 2.270 179.786 177.584 -0.113 0.000 1.169 128 A CA 1.369 53.341 52.037 -0.109 0.000 0.635 128 A CB -0.640 18.209 19.000 -0.253 0.000 0.810 128 A HN 0.526 nan 8.150 nan 0.000 0.446 129 Q N -0.416 119.319 119.800 -0.108 0.000 2.050 129 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 129 Q C 1.885 177.856 176.000 -0.049 0.000 0.980 129 Q CA 1.555 57.310 55.803 -0.079 0.000 0.840 129 Q CB -0.312 28.385 28.738 -0.069 0.000 0.898 129 Q HN 0.695 nan 8.270 nan 0.000 0.424 130 L N 0.190 121.384 121.223 -0.047 0.000 2.376 130 L HA -0.108 4.232 4.340 0.001 0.000 0.219 130 L C 2.020 178.865 176.870 -0.041 0.000 1.133 130 L CA 0.365 55.183 54.840 -0.036 0.000 0.816 130 L CB -0.166 41.871 42.059 -0.037 0.000 0.933 130 L HN 0.232 nan 8.230 nan 0.000 0.449 131 L N -0.338 120.845 121.223 -0.066 0.000 2.162 131 L HA -0.099 4.241 4.340 0.001 0.000 0.205 131 L C 2.644 179.542 176.870 0.047 0.000 1.086 131 L CA 0.908 55.684 54.840 -0.107 0.000 0.778 131 L CB -0.185 41.759 42.059 -0.191 0.000 0.928 131 L HN 0.170 nan 8.230 nan 0.000 0.446 132 K N 0.121 120.546 120.400 0.040 0.000 2.103 132 K HA -0.147 4.173 4.320 0.001 0.000 0.204 132 K C 1.798 178.443 176.600 0.075 0.000 1.052 132 K CA 1.223 57.556 56.287 0.076 0.000 0.945 132 K CB 0.117 32.628 32.500 0.018 0.000 0.722 132 K HN 0.203 nan 8.250 nan 0.000 0.443 133 N N 1.230 119.957 118.700 0.045 0.000 2.094 133 N HA -0.158 4.583 4.740 0.001 0.000 0.191 133 N C 1.239 176.789 175.510 0.066 0.000 1.023 133 N CA 1.204 54.278 53.050 0.040 0.000 0.857 133 N CB -0.052 38.447 38.487 0.021 0.000 1.013 133 N HN 0.118 nan 8.380 nan 0.000 0.426 134 K N -0.377 120.090 120.400 0.111 0.000 2.442 134 K HA 0.064 4.385 4.320 0.001 0.000 0.198 134 K C 0.651 177.345 176.600 0.156 0.000 1.042 134 K CA 0.745 57.127 56.287 0.159 0.000 0.958 134 K CB -0.205 32.446 32.500 0.251 0.000 0.766 134 K HN 0.361 nan 8.250 nan 0.000 0.474 135 G N 1.132 110.020 108.800 0.145 0.000 2.288 135 G HA2 -0.235 3.726 3.960 0.001 0.000 0.205 135 G HA3 -0.235 3.726 3.960 0.001 0.000 0.205 135 G C -0.817 174.083 174.900 -0.000 0.000 1.071 135 G CA -0.552 44.578 45.100 0.050 0.000 0.788 135 G HN 0.215 nan 8.290 nan 0.000 0.491 136 Y N 0.069 120.381 120.300 0.021 0.000 2.341 136 Y HA 0.486 5.036 4.550 0.001 0.000 0.337 136 Y C 0.770 176.697 175.900 0.045 0.000 1.014 136 Y CA -0.700 57.421 58.100 0.036 0.000 1.111 136 Y CB 1.418 39.900 38.460 0.037 0.000 1.194 136 Y HN 0.273 nan 8.280 nan 0.000 0.462 137 E N 3.810 124.109 120.200 0.165 0.000 2.159 137 E HA 0.230 4.581 4.350 0.001 0.000 0.272 137 E C -1.341 175.395 176.600 0.225 0.000 1.138 137 E CA -0.224 56.272 56.400 0.160 0.000 0.915 137 E CB 0.389 30.165 29.700 0.126 0.000 1.028 137 E HN 0.400 nan 8.360 nan 0.000 0.423 138 V N 5.224 125.263 119.914 0.208 0.000 2.370 138 V HA 0.266 4.387 4.120 0.001 0.000 0.283 138 V C -0.067 176.235 176.094 0.347 0.000 1.023 138 V CA -0.705 61.741 62.300 0.244 0.000 0.857 138 V CB 1.258 33.177 31.823 0.160 0.000 0.985 138 V HN 0.675 nan 8.190 nan 0.000 0.443 139 Q N 2.979 122.982 119.800 0.338 0.000 2.351 139 Q HA 0.727 5.067 4.340 0.001 0.000 0.273 139 Q C -1.286 174.770 176.000 0.093 0.000 1.077 139 Q CA -0.979 54.985 55.803 0.268 0.000 0.843 139 Q CB 2.987 31.834 28.738 0.181 0.000 1.367 139 Q HN 0.621 nan 8.270 nan 0.000 0.449 140 L N 0.986 122.062 121.223 -0.245 0.000 2.307 140 L HA 0.735 5.075 4.340 0.001 0.000 0.284 140 L C -1.417 175.347 176.870 -0.178 0.000 1.023 140 L CA -0.221 54.314 54.840 -0.509 0.000 0.810 140 L CB 1.499 42.912 42.059 -1.076 0.000 1.231 140 L HN 0.724 nan 8.230 nan 0.000 0.423 141 A N 6.724 129.491 122.820 -0.087 0.000 2.360 141 A HA 0.654 4.975 4.320 0.001 0.000 0.309 141 A C -1.044 176.555 177.584 0.024 0.000 1.311 141 A CA -0.462 51.602 52.037 0.045 0.000 0.805 141 A CB 0.069 19.159 19.000 0.150 0.000 1.144 141 A HN 0.682 nan 8.150 nan 0.000 0.486 142 L N 2.234 123.453 121.223 -0.006 0.000 2.334 142 L HA 0.584 4.925 4.340 0.001 0.000 0.277 142 L C -0.208 176.673 176.870 0.018 0.000 1.075 142 L CA -0.710 54.113 54.840 -0.027 0.000 0.804 142 L CB 1.580 43.584 42.059 -0.091 0.000 1.174 142 L HN 0.688 nan 8.230 nan 0.000 0.438 143 I N 2.439 123.011 120.570 0.003 0.000 2.404 143 I HA 0.724 4.894 4.170 0.001 0.000 0.293 143 I C -0.592 175.510 176.117 -0.025 0.000 0.992 143 I CA -0.145 61.157 61.300 0.003 0.000 1.149 143 I CB 1.491 39.482 38.000 -0.014 0.000 1.315 143 I HN 0.608 nan 8.210 nan 0.000 0.446 144 A N 5.105 127.884 122.820 -0.069 0.000 2.381 144 A HA 0.859 5.180 4.320 0.001 0.000 0.299 144 A C -0.524 176.989 177.584 -0.118 0.000 1.049 144 A CA -0.149 51.819 52.037 -0.116 0.000 0.715 144 A CB 1.076 19.840 19.000 -0.394 0.000 1.222 144 A HN 0.769 nan 8.150 nan 0.000 0.428 145 T N -0.633 113.892 114.554 -0.048 0.000 2.804 145 T HA 0.587 4.937 4.350 0.001 0.000 0.290 145 T C -0.707 173.926 174.700 -0.112 0.000 1.099 145 T CA -1.146 60.870 62.100 -0.139 0.000 1.011 145 T CB 0.715 69.481 68.868 -0.171 0.000 1.291 145 T HN 0.392 nan 8.240 nan 0.000 0.523 146 K N 2.049 122.253 120.400 -0.328 0.000 2.453 146 K HA 0.125 4.446 4.320 0.001 0.000 0.280 146 K C -1.801 174.606 176.600 -0.322 0.000 1.045 146 K CA -1.763 54.283 56.287 -0.401 0.000 1.059 146 K CB 0.244 32.157 32.500 -0.978 0.000 0.901 146 K HN 0.333 nan 8.250 nan 0.000 0.475 147 P HA -0.266 nan 4.420 nan 0.000 0.219 147 P C 1.192 177.965 177.300 -0.878 0.000 1.153 147 P CA 1.424 64.094 63.100 -0.716 0.000 0.865 147 P CB 0.369 31.703 31.700 -0.609 0.000 0.788 148 E N -0.087 119.942 120.200 -0.285 0.000 2.023 148 E HA -0.173 4.177 4.350 0.001 0.000 0.196 148 E C 1.919 178.512 176.600 -0.011 0.000 1.003 148 E CA 1.325 57.737 56.400 0.021 0.000 0.809 148 E CB -1.238 28.686 29.700 0.375 0.000 0.755 148 E HN 0.108 nan 8.360 nan 0.000 0.449 149 L N 0.261 121.484 121.223 -0.000 0.000 2.129 149 L HA -0.214 4.127 4.340 0.001 0.000 0.212 149 L C 2.699 179.518 176.870 -0.084 0.000 1.087 149 L CA 1.351 56.187 54.840 -0.007 0.000 0.757 149 L CB -0.688 41.334 42.059 -0.061 0.000 0.896 149 L HN 0.172 nan 8.230 nan 0.000 0.434 150 S N -0.889 114.680 115.700 -0.219 0.000 2.343 150 S HA -0.185 4.286 4.470 0.001 0.000 0.219 150 S C 2.039 176.544 174.600 -0.158 0.000 1.033 150 S CA 1.183 59.238 58.200 -0.241 0.000 1.014 150 S CB -0.281 62.691 63.200 -0.381 0.000 0.915 150 S HN 0.371 nan 8.310 nan 0.000 0.435 151 Y N 1.208 121.428 120.300 -0.134 0.000 2.256 151 Y HA -0.041 4.509 4.550 0.001 0.000 0.288 151 Y C 2.126 178.002 175.900 -0.039 0.000 1.155 151 Y CA 0.355 58.379 58.100 -0.127 0.000 1.203 151 Y CB -0.995 37.393 38.460 -0.120 0.000 0.980 151 Y HN 0.257 nan 8.280 nan 0.000 0.530 152 L N -0.342 120.953 121.223 0.120 0.000 2.023 152 L HA -0.155 4.186 4.340 0.001 0.000 0.205 152 L C 2.301 179.206 176.870 0.058 0.000 1.073 152 L CA 1.888 56.787 54.840 0.098 0.000 0.745 152 L CB -1.030 41.087 42.059 0.097 0.000 0.900 152 L HN 0.072 nan 8.230 nan 0.000 0.435 153 S N -1.245 114.469 115.700 0.022 0.000 2.400 153 S HA -0.182 4.288 4.470 0.001 0.000 0.232 153 S C 1.738 176.335 174.600 -0.005 0.000 1.025 153 S CA 1.597 59.801 58.200 0.007 0.000 0.993 153 S CB -0.883 62.307 63.200 -0.016 0.000 0.808 153 S HN 0.594 nan 8.310 nan 0.000 0.478 154 T N 2.760 117.296 114.554 -0.031 0.000 2.867 154 T HA 0.099 4.450 4.350 0.001 0.000 0.268 154 T C 1.673 176.366 174.700 -0.011 0.000 1.057 154 T CA 0.829 62.862 62.100 -0.110 0.000 1.136 154 T CB -0.332 68.424 68.868 -0.187 0.000 0.874 154 T HN 0.291 nan 8.240 nan 0.000 0.466 155 L N 0.198 121.458 121.223 0.062 0.000 2.131 155 L HA 0.040 4.381 4.340 0.001 0.000 0.206 155 L C 2.473 179.426 176.870 0.138 0.000 1.087 155 L CA 0.518 55.441 54.840 0.139 0.000 0.767 155 L CB -0.462 41.674 42.059 0.129 0.000 0.917 155 L HN 0.194 nan 8.230 nan 0.000 0.441 156 I N 0.228 120.850 120.570 0.087 0.000 2.127 156 I HA -0.306 3.865 4.170 0.001 0.000 0.241 156 I C 2.766 178.925 176.117 0.071 0.000 1.075 156 I CA 1.427 62.767 61.300 0.067 0.000 1.334 156 I CB -0.999 37.029 38.000 0.046 0.000 1.040 156 I HN 0.295 nan 8.210 nan 0.000 0.405 157 R N 0.963 121.505 120.500 0.069 0.000 2.096 157 R HA -0.264 4.076 4.340 0.001 0.000 0.240 157 R C 2.358 178.742 176.300 0.140 0.000 1.139 157 R CA 1.795 57.943 56.100 0.080 0.000 0.952 157 R CB -1.359 28.970 30.300 0.048 0.000 0.854 157 R HN 0.408 nan 8.270 nan 0.000 0.436 158 Y N 0.843 121.171 120.300 0.046 0.000 2.497 158 Y HA 0.005 4.556 4.550 0.001 0.000 0.292 158 Y C 1.127 177.088 175.900 0.103 0.000 1.137 158 Y CA 1.236 59.385 58.100 0.082 0.000 1.285 158 Y CB 0.212 38.715 38.460 0.072 0.000 0.991 158 Y HN 0.117 nan 8.280 nan 0.000 0.556 159 E N 0.075 120.249 120.200 -0.042 0.000 2.478 159 E HA -0.037 4.313 4.350 0.001 0.000 0.194 159 E C 1.319 177.910 176.600 -0.015 0.000 1.045 159 E CA 0.542 56.895 56.400 -0.078 0.000 0.868 159 E CB 0.194 29.896 29.700 0.003 0.000 0.885 159 E HN 0.698 nan 8.360 nan 0.000 0.505 160 E N -0.104 120.101 120.200 0.009 0.000 2.307 160 E HA 0.123 4.473 4.350 0.001 0.000 0.195 160 E C 1.629 178.246 176.600 0.028 0.000 0.975 160 E CA -0.078 56.332 56.400 0.017 0.000 0.878 160 E CB 0.286 30.002 29.700 0.027 0.000 0.845 160 E HN 0.059 nan 8.360 nan 0.000 0.488 161 L N 0.482 121.738 121.223 0.054 0.000 2.622 161 L HA -0.085 4.256 4.340 0.001 0.000 0.233 161 L C 1.566 178.498 176.870 0.103 0.000 1.156 161 L CA 0.587 55.483 54.840 0.094 0.000 0.866 161 L CB 0.095 42.260 42.059 0.177 0.000 0.980 161 L HN 0.210 nan 8.230 nan 0.000 0.448 162 Y N -1.073 119.146 120.300 -0.135 0.000 2.462 162 Y HA 0.159 4.710 4.550 0.001 0.000 0.253 162 Y C 1.897 177.746 175.900 -0.085 0.000 1.095 162 Y CA -0.003 58.008 58.100 -0.149 0.000 1.283 162 Y CB 0.194 38.476 38.460 -0.296 0.000 1.138 162 Y HN 0.021 nan 8.280 nan 0.000 0.522 163 I N -0.281 120.208 120.570 -0.134 0.000 2.202 163 I HA -0.290 3.881 4.170 0.001 0.000 0.242 163 I C 1.951 177.989 176.117 -0.132 0.000 1.091 163 I CA 1.307 62.505 61.300 -0.170 0.000 1.368 163 I CB -0.298 37.650 38.000 -0.086 0.000 1.058 163 I HN 0.082 nan 8.210 nan 0.000 0.410 164 I N 0.145 120.679 120.570 -0.061 0.000 2.040 164 I HA -0.268 3.902 4.170 0.001 0.000 0.224 164 I C 1.135 177.228 176.117 -0.040 0.000 1.038 164 I CA 1.380 62.662 61.300 -0.031 0.000 1.330 164 I CB -0.460 37.547 38.000 0.010 0.000 1.076 164 I HN 0.251 nan 8.210 nan 0.000 0.388 165 N N 0.580 119.279 118.700 -0.003 0.000 2.407 165 N HA 0.224 4.965 4.740 0.001 0.000 0.277 165 N C -2.100 173.437 175.510 0.045 0.000 0.995 165 N CA -1.923 51.132 53.050 0.009 0.000 0.903 165 N CB 2.017 40.527 38.487 0.039 0.000 1.218 165 N HN -0.147 nan 8.380 nan 0.000 0.487 166 P HA -0.046 nan 4.420 nan 0.000 0.219 166 P C -0.561 176.857 177.300 0.197 0.000 1.146 166 P CA 1.169 64.376 63.100 0.178 0.000 0.808 166 P CB 0.215 31.979 31.700 0.107 0.000 0.779 167 N N 0.807 119.570 118.700 0.105 0.000 3.083 167 N HA 0.188 4.928 4.740 0.001 0.000 0.260 167 N C 0.054 175.609 175.510 0.074 0.000 1.163 167 N CA 0.136 53.232 53.050 0.077 0.000 1.060 167 N CB 0.224 38.732 38.487 0.034 0.000 1.345 167 N HN 0.300 nan 8.380 nan 0.000 0.515 177 H N 1.574 120.803 119.070 0.264 0.000 2.423 177 H HA 0.133 4.689 4.556 0.001 0.000 0.227 177 H C -0.159 175.251 175.328 0.136 0.000 1.596 177 H CA 0.027 56.179 56.048 0.174 0.000 1.207 177 H CB 0.383 30.225 29.762 0.132 0.000 1.595 177 H HN 0.438 nan 8.280 nan 0.000 0.534 178 D N 0.081 120.594 120.400 0.189 0.000 2.597 178 D HA -0.012 4.629 4.640 0.001 0.000 0.261 178 D C 0.326 176.605 176.300 -0.034 0.000 1.023 178 D CA 0.289 54.308 54.000 0.031 0.000 0.927 178 D CB 0.426 41.208 40.800 -0.031 0.000 1.168 178 D HN 0.210 nan 8.370 nan 0.000 0.491 179 F N 1.367 121.411 119.950 0.156 0.000 2.678 179 F HA 0.249 4.776 4.527 0.001 0.000 0.358 179 F C 1.405 177.225 175.800 0.034 0.000 1.256 179 F CA 0.209 58.263 58.000 0.090 0.000 1.278 179 F CB 0.045 39.023 39.000 -0.036 0.000 1.681 179 F HN -0.107 nan 8.300 nan 0.000 0.661 180 I N -0.686 119.940 120.570 0.092 0.000 4.887 180 I HA -0.071 4.099 4.170 0.001 0.000 0.349 180 I C 1.616 177.731 176.117 -0.003 0.000 1.266 180 I CA 0.226 61.565 61.300 0.064 0.000 1.376 180 I CB 0.498 38.570 38.000 0.120 0.000 1.556 180 I HN 0.081 nan 8.210 nan 0.000 0.530 181 V N 1.664 121.516 119.914 -0.104 0.000 2.357 181 V HA -0.374 3.746 4.120 0.001 0.000 0.257 181 V C 2.084 178.176 176.094 -0.003 0.000 1.082 181 V CA 2.292 64.459 62.300 -0.223 0.000 1.078 181 V CB -0.802 30.815 31.823 -0.344 0.000 0.663 181 V HN 0.513 nan 8.190 nan 0.000 0.455 182 N N -1.359 117.362 118.700 0.035 0.000 2.207 182 N HA -0.109 4.631 4.740 0.001 0.000 0.182 182 N C 1.816 177.411 175.510 0.142 0.000 1.020 182 N CA 1.155 54.256 53.050 0.085 0.000 0.858 182 N CB -0.310 38.195 38.487 0.030 0.000 0.991 182 N HN 0.541 nan 8.380 nan 0.000 0.427 183 H N 1.047 120.165 119.070 0.080 0.000 2.353 183 H HA -0.047 4.510 4.556 0.001 0.000 0.300 183 H C 2.042 177.412 175.328 0.070 0.000 1.090 183 H CA 0.548 56.639 56.048 0.072 0.000 1.327 183 H CB -0.476 29.330 29.762 0.073 0.000 1.383 183 H HN 0.105 nan 8.280 nan 0.000 0.508 184 L N 0.174 121.515 121.223 0.195 0.000 2.046 184 L HA -0.129 4.212 4.340 0.001 0.000 0.208 184 L C 2.384 179.335 176.870 0.135 0.000 1.077 184 L CA 1.089 56.014 54.840 0.142 0.000 0.747 184 L CB -0.579 41.553 42.059 0.122 0.000 0.896 184 L HN 0.008 nan 8.230 nan 0.000 0.432 185 V N -0.360 119.650 119.914 0.160 0.000 2.307 185 V HA -0.264 3.857 4.120 0.001 0.000 0.245 185 V C 2.260 178.416 176.094 0.103 0.000 1.045 185 V CA 1.879 64.261 62.300 0.136 0.000 1.024 185 V CB -0.784 31.151 31.823 0.186 0.000 0.651 185 V HN 0.429 nan 8.190 nan 0.000 0.449 186 D N 0.615 121.089 120.400 0.124 0.000 2.123 186 D HA -0.157 4.483 4.640 0.001 0.000 0.196 186 D C 1.942 178.291 176.300 0.081 0.000 0.992 186 D CA 1.430 55.493 54.000 0.105 0.000 0.833 186 D CB -0.446 40.433 40.800 0.132 0.000 0.954 186 D HN 0.399 nan 8.370 nan 0.000 0.455 187 N N -0.312 118.438 118.700 0.084 0.000 2.396 187 N HA -0.052 4.688 4.740 0.001 0.000 0.180 187 N C 1.638 177.188 175.510 0.066 0.000 1.028 187 N CA 0.654 53.744 53.050 0.066 0.000 0.893 187 N CB -0.331 38.192 38.487 0.061 0.000 0.967 187 N HN 0.150 nan 8.380 nan 0.000 0.440 188 T N 0.276 114.861 114.554 0.051 0.000 2.770 188 T HA -0.036 4.314 4.350 0.001 0.000 0.263 188 T C 1.935 176.652 174.700 0.029 0.000 1.039 188 T CA 0.674 62.787 62.100 0.022 0.000 1.142 188 T CB 0.114 68.967 68.868 -0.025 0.000 0.868 188 T HN 0.192 nan 8.240 nan 0.000 0.435 189 R N 0.833 121.350 120.500 0.028 0.000 2.091 189 R HA -0.096 4.244 4.340 0.001 0.000 0.238 189 R C 2.175 178.502 176.300 0.045 0.000 1.136 189 R CA 1.386 57.503 56.100 0.028 0.000 0.959 189 R CB 0.006 30.324 30.300 0.030 0.000 0.856 189 R HN 0.101 nan 8.270 nan 0.000 0.437 190 K N 0.224 120.656 120.400 0.053 0.000 2.103 190 K HA -0.024 4.296 4.320 0.001 0.000 0.204 190 K C 1.832 178.475 176.600 0.071 0.000 1.052 190 K CA 1.018 57.338 56.287 0.054 0.000 0.945 190 K CB -0.099 32.430 32.500 0.047 0.000 0.722 190 K HN 0.174 nan 8.250 nan 0.000 0.443 191 L N 0.230 121.516 121.223 0.106 0.000 2.291 191 L HA -0.112 4.229 4.340 0.001 0.000 0.214 191 L C 2.289 179.275 176.870 0.193 0.000 1.120 191 L CA 1.010 55.956 54.840 0.177 0.000 0.799 191 L CB -0.195 42.058 42.059 0.323 0.000 0.925 191 L HN 0.303 nan 8.230 nan 0.000 0.446 192 E N 0.423 120.706 120.200 0.138 0.000 2.028 192 E HA -0.204 4.146 4.350 0.001 0.000 0.190 192 E C 1.979 178.631 176.600 0.087 0.000 0.984 192 E CA 0.987 57.459 56.400 0.120 0.000 0.800 192 E CB 0.172 29.915 29.700 0.070 0.000 0.758 192 E HN 0.445 nan 8.360 nan 0.000 0.448 193 E N 0.297 120.534 120.200 0.063 0.000 2.110 193 E HA -0.157 4.193 4.350 0.001 0.000 0.193 193 E C 1.914 178.536 176.600 0.038 0.000 0.988 193 E CA 0.801 57.228 56.400 0.045 0.000 0.804 193 E CB -0.003 29.719 29.700 0.036 0.000 0.745 193 E HN 0.279 nan 8.360 nan 0.000 0.458 194 L N 0.362 121.607 121.223 0.037 0.000 2.610 194 L HA 0.084 4.425 4.340 0.001 0.000 0.232 194 L C 0.688 177.561 176.870 0.005 0.000 1.149 194 L CA -0.059 54.791 54.840 0.016 0.000 0.872 194 L CB -0.347 41.716 42.059 0.007 0.000 0.992 194 L HN 0.066 nan 8.230 nan 0.000 0.447 195 A N 0.286 123.124 122.820 0.030 0.000 2.415 195 A HA -0.217 4.104 4.320 0.001 0.000 0.292 195 A C 1.213 178.781 177.584 -0.026 0.000 1.452 195 A CA 0.757 52.813 52.037 0.030 0.000 0.750 195 A CB -1.567 17.448 19.000 0.025 0.000 1.099 195 A HN 0.385 nan 8.150 nan 0.000 0.391 196 I N -1.783 118.732 120.570 -0.092 0.000 3.035 196 I HA 0.121 4.291 4.170 0.001 0.000 0.271 196 I C 0.640 176.460 176.117 -0.495 0.000 1.190 196 I CA 0.909 61.998 61.300 -0.351 0.000 1.472 196 I CB -0.531 37.124 38.000 -0.575 0.000 1.116 196 I HN 0.487 nan 8.210 nan 0.000 0.443 197 F N 1.893 121.866 119.950 0.039 0.000 2.458 197 F HA 0.332 4.859 4.527 0.001 0.000 0.336 197 F C 1.645 177.476 175.800 0.051 0.000 1.114 197 F CA -0.786 57.243 58.000 0.048 0.000 0.987 197 F CB 1.013 40.045 39.000 0.053 0.000 1.130 197 F HN -0.123 nan 8.300 nan 0.000 0.458 198 E N 1.735 122.061 120.200 0.211 0.000 2.058 198 E HA -0.169 4.182 4.350 0.001 0.000 0.194 198 E C 0.606 177.294 176.600 0.146 0.000 0.997 198 E CA 1.171 57.657 56.400 0.143 0.000 0.801 198 E CB 0.090 29.861 29.700 0.120 0.000 0.746 198 E HN 0.497 nan 8.360 nan 0.000 0.450 199 R N -0.069 120.536 120.500 0.175 0.000 2.628 199 R HA 0.501 4.842 4.340 0.001 0.000 0.288 199 R C -1.212 175.155 176.300 0.113 0.000 0.980 199 R CA -0.406 55.766 56.100 0.120 0.000 0.891 199 R CB 1.273 31.628 30.300 0.091 0.000 1.188 199 R HN -0.101 nan 8.270 nan 0.000 0.450 200 I N 3.125 123.753 120.570 0.096 0.000 2.433 200 I HA 0.352 4.522 4.170 0.001 0.000 0.292 200 I C -0.520 175.666 176.117 0.114 0.000 1.001 200 I CA -0.600 60.744 61.300 0.074 0.000 1.119 200 I CB 2.107 40.173 38.000 0.111 0.000 1.289 200 I HN 0.425 nan 8.210 nan 0.000 0.438 201 Q N 6.135 125.950 119.800 0.024 0.000 2.347 201 Q HA 0.655 4.996 4.340 0.001 0.000 0.271 201 Q C -1.300 174.612 176.000 -0.147 0.000 1.064 201 Q CA -0.753 55.005 55.803 -0.076 0.000 0.800 201 Q CB 3.500 32.128 28.738 -0.183 0.000 1.304 201 Q HN 0.536 nan 8.270 nan 0.000 0.438 202 I N 2.069 122.515 120.570 -0.207 0.000 2.433 202 I HA 0.417 4.587 4.170 0.001 0.000 0.292 202 I C -1.158 174.727 176.117 -0.386 0.000 1.001 202 I CA -0.746 60.421 61.300 -0.220 0.000 1.119 202 I CB 0.978 38.878 38.000 -0.167 0.000 1.289 202 I HN 0.504 nan 8.210 nan 0.000 0.438 203 Y N 3.781 124.048 120.300 -0.056 0.000 2.509 203 Y HA 0.531 5.081 4.550 0.001 0.000 0.341 203 Y C -0.001 175.848 175.900 -0.083 0.000 1.038 203 Y CA -0.640 57.425 58.100 -0.058 0.000 1.089 203 Y CB 1.668 40.099 38.460 -0.049 0.000 1.241 203 Y HN 0.448 nan 8.280 nan 0.000 0.468 204 Q N 0.679 120.542 119.800 0.105 0.000 2.351 204 Q HA 0.421 4.761 4.340 0.001 0.000 0.273 204 Q C 0.740 176.745 176.000 0.009 0.000 1.077 204 Q CA -0.967 54.840 55.803 0.008 0.000 0.843 204 Q CB 2.000 30.720 28.738 -0.031 0.000 1.367 204 Q HN 0.675 nan 8.270 nan 0.000 0.449 205 R N 0.665 121.147 120.500 -0.029 0.000 2.154 205 R HA -0.195 4.146 4.340 0.001 0.000 0.248 205 R C 0.539 176.825 176.300 -0.023 0.000 1.155 205 R CA 1.889 57.969 56.100 -0.033 0.000 0.979 205 R CB -0.136 30.138 30.300 -0.044 0.000 0.869 205 R HN 0.635 nan 8.270 nan 0.000 0.452 206 D N -0.216 120.176 120.400 -0.013 0.000 2.413 206 D HA -0.007 4.633 4.640 0.001 0.000 0.237 206 D C -0.049 176.253 176.300 0.004 0.000 1.171 206 D CA -0.131 53.865 54.000 -0.007 0.000 0.839 206 D CB -0.183 40.613 40.800 -0.005 0.000 0.950 206 D HN 0.100 nan 8.370 nan 0.000 0.499 207 R N -1.420 119.082 120.500 0.004 0.000 4.010 207 R HA -0.171 4.169 4.340 0.001 0.000 0.409 207 R C -0.225 176.138 176.300 0.104 0.000 1.120 207 R CA 1.009 57.112 56.100 0.005 0.000 1.244 207 R CB -2.609 27.670 30.300 -0.035 0.000 1.799 207 R HN 0.203 nan 8.270 nan 0.000 0.559 208 S N 0.364 116.125 115.700 0.102 0.000 2.549 208 S HA 0.114 4.584 4.470 0.001 0.000 0.286 208 S C 0.481 175.193 174.600 0.188 0.000 1.314 208 S CA -0.313 57.951 58.200 0.107 0.000 1.062 208 S CB 1.409 64.632 63.200 0.038 0.000 0.865 208 S HN 0.376 nan 8.310 nan 0.000 0.498 209 C N 4.809 124.181 119.300 0.120 0.000 2.281 209 C HA 0.396 4.857 4.460 0.001 0.000 0.336 209 C C 1.422 176.339 174.990 -0.122 0.000 1.217 209 C CA -0.468 58.491 59.018 -0.099 0.000 1.730 209 C CB -1.391 26.271 27.740 -0.129 0.000 2.338 209 C HN 0.793 nan 8.230 nan 0.000 0.521 210 V N 5.280 125.108 119.914 -0.144 0.000 3.174 210 V HA 0.133 4.254 4.120 0.001 0.000 0.254 210 V C 0.001 176.074 176.094 -0.034 0.000 1.120 210 V CA 0.701 62.951 62.300 -0.083 0.000 1.114 210 V CB -0.534 31.239 31.823 -0.083 0.000 0.756 210 V HN 0.828 nan 8.190 nan 0.000 0.467 211 Y N 0.019 120.182 120.300 -0.229 0.000 2.479 211 Y HA 0.600 5.151 4.550 0.001 0.000 0.338 211 Y C -1.635 174.134 175.900 -0.218 0.000 1.055 211 Y CA -1.305 56.679 58.100 -0.193 0.000 1.023 211 Y CB 1.857 40.209 38.460 -0.180 0.000 1.287 211 Y HN 0.014 nan 8.280 nan 0.000 0.447 212 D N 3.258 123.166 120.400 -0.820 0.000 2.686 212 D HA 0.171 4.812 4.640 0.001 0.000 0.249 212 D C -0.116 175.703 176.300 -0.803 0.000 1.260 212 D CA -0.092 53.540 54.000 -0.613 0.000 0.910 212 D CB 2.557 43.161 40.800 -0.326 0.000 1.323 212 D HN 0.608 nan 8.370 nan 0.000 0.561 213 S N 3.055 118.436 115.700 -0.533 0.000 2.442 213 S HA -0.129 4.341 4.470 0.001 0.000 0.236 213 S C 1.610 176.115 174.600 -0.157 0.000 1.007 213 S CA 1.140 59.183 58.200 -0.263 0.000 0.965 213 S CB 0.183 63.434 63.200 0.085 0.000 0.773 213 S HN 0.379 nan 8.310 nan 0.000 0.504 214 K N 1.385 121.700 120.400 -0.143 0.000 1.985 214 K HA -0.043 4.277 4.320 0.001 0.000 0.210 214 K C 2.186 178.718 176.600 -0.113 0.000 1.047 214 K CA 1.698 57.931 56.287 -0.091 0.000 0.932 214 K CB -0.115 32.344 32.500 -0.068 0.000 0.716 214 K HN 0.360 nan 8.250 nan 0.000 0.439 215 E N 0.451 120.552 120.200 -0.165 0.000 2.033 215 E HA -0.050 4.300 4.350 0.001 0.000 0.189 215 E C 0.328 176.833 176.600 -0.159 0.000 0.979 215 E CA 0.447 56.759 56.400 -0.147 0.000 0.802 215 E CB -0.332 29.275 29.700 -0.156 0.000 0.763 215 E HN 0.303 nan 8.360 nan 0.000 0.449 216 N N 0.636 119.176 118.700 -0.266 0.000 2.424 216 N HA 0.067 4.807 4.740 0.001 0.000 0.257 216 N C 0.623 176.072 175.510 -0.101 0.000 1.250 216 N CA 0.407 53.325 53.050 -0.219 0.000 0.946 216 N CB 1.344 39.591 38.487 -0.399 0.000 1.175 216 N HN -0.007 nan 8.380 nan 0.000 0.477 217 T N -1.683 112.869 114.554 -0.002 0.000 2.989 217 T HA 0.012 4.363 4.350 0.001 0.000 0.250 217 T C 0.719 175.478 174.700 0.098 0.000 0.981 217 T CA -0.010 62.114 62.100 0.040 0.000 0.980 217 T CB 0.020 68.899 68.868 0.019 0.000 1.133 217 T HN 0.702 nan 8.240 nan 0.000 0.489 218 T N 1.687 116.316 114.554 0.125 0.000 2.855 218 T HA 0.248 4.599 4.350 0.001 0.000 0.322 218 T C 0.525 175.316 174.700 0.152 0.000 1.088 218 T CA -0.412 61.761 62.100 0.122 0.000 1.104 218 T CB 0.609 69.536 68.868 0.098 0.000 0.996 218 T HN 0.128 nan 8.240 nan 0.000 0.549 219 S N 0.637 116.359 115.700 0.037 0.000 2.537 219 S HA 0.358 4.828 4.470 0.001 0.000 0.286 219 S C 1.617 176.069 174.600 -0.247 0.000 1.299 219 S CA -0.312 57.864 58.200 -0.040 0.000 1.067 219 S CB -0.208 62.971 63.200 -0.035 0.000 0.864 219 S HN 0.998 nan 8.310 nan 0.000 0.494 220 A N 5.396 127.965 122.820 -0.418 0.000 1.940 220 A HA 0.044 4.365 4.320 0.001 0.000 0.219 220 A C 2.404 179.705 177.584 -0.471 0.000 1.176 220 A CA 1.909 53.447 52.037 -0.830 0.000 0.631 220 A CB -1.380 17.258 19.000 -0.603 0.000 0.814 220 A HN 1.226 nan 8.150 nan 0.000 0.446 221 A N 0.156 122.828 122.820 -0.247 0.000 1.902 221 A HA -0.200 4.120 4.320 0.001 0.000 0.217 221 A C 1.758 179.260 177.584 -0.136 0.000 1.181 221 A CA 1.944 53.894 52.037 -0.145 0.000 0.623 221 A CB -0.578 18.390 19.000 -0.054 0.000 0.818 221 A HN 0.480 nan 8.150 nan 0.000 0.443 222 D N -0.159 120.164 120.400 -0.127 0.000 2.117 222 D HA -0.098 4.542 4.640 0.001 0.000 0.198 222 D C 2.060 178.281 176.300 -0.132 0.000 0.982 222 D CA 1.499 55.450 54.000 -0.083 0.000 0.828 222 D CB -0.606 40.165 40.800 -0.050 0.000 0.967 222 D HN 0.231 nan 8.370 nan 0.000 0.464 223 V N 1.197 120.983 119.914 -0.213 0.000 2.469 223 V HA -0.216 3.904 4.120 0.001 0.000 0.251 223 V C 2.623 178.529 176.094 -0.314 0.000 1.064 223 V CA 1.067 63.226 62.300 -0.234 0.000 1.066 223 V CB -0.510 31.137 31.823 -0.293 0.000 0.667 223 V HN 0.194 nan 8.190 nan 0.000 0.461 224 L N -0.673 120.324 121.223 -0.376 0.000 1.994 224 L HA -0.247 4.093 4.340 0.001 0.000 0.208 224 L C 2.757 179.259 176.870 -0.613 0.000 1.071 224 L CA 1.824 56.322 54.840 -0.570 0.000 0.745 224 L CB -0.568 41.226 42.059 -0.441 0.000 0.892 224 L HN 0.323 nan 8.230 nan 0.000 0.431 225 Q N -0.283 119.356 119.800 -0.268 0.000 2.096 225 Q HA -0.277 4.064 4.340 0.001 0.000 0.204 225 Q C 2.110 178.049 176.000 -0.102 0.000 0.982 225 Q CA 1.856 57.596 55.803 -0.105 0.000 0.850 225 Q CB -0.054 28.797 28.738 0.189 0.000 0.901 225 Q HN 0.479 nan 8.270 nan 0.000 0.422 226 E N 0.158 120.299 120.200 -0.097 0.000 2.150 226 E HA -0.127 4.224 4.350 0.001 0.000 0.193 226 E C 1.848 178.361 176.600 -0.146 0.000 0.985 226 E CA 0.483 56.850 56.400 -0.056 0.000 0.814 226 E CB 0.083 29.756 29.700 -0.045 0.000 0.752 226 E HN 0.276 nan 8.360 nan 0.000 0.466 227 L N -0.297 120.743 121.223 -0.305 0.000 2.093 227 L HA -0.146 4.195 4.340 0.001 0.000 0.208 227 L C 1.725 178.357 176.870 -0.397 0.000 1.085 227 L CA 0.761 55.367 54.840 -0.390 0.000 0.755 227 L CB -0.056 41.676 42.059 -0.545 0.000 0.904 227 L HN 0.149 nan 8.230 nan 0.000 0.435 228 F N -1.053 118.636 119.950 -0.435 0.000 2.094 228 F HA -0.061 4.466 4.527 0.001 0.000 0.291 228 F C 1.905 177.448 175.800 -0.428 0.000 1.109 228 F CA 0.935 58.571 58.000 -0.606 0.000 1.221 228 F CB -0.861 37.497 39.000 -1.071 0.000 1.014 228 F HN -0.080 nan 8.300 nan 0.000 0.473 229 F N 0.076 120.120 119.950 0.155 0.000 2.765 229 F HA 0.350 4.878 4.527 0.001 0.000 0.302 229 F C 1.611 177.458 175.800 0.079 0.000 1.111 229 F CA -0.615 57.453 58.000 0.113 0.000 1.359 229 F CB -1.454 37.609 39.000 0.104 0.000 1.097 229 F HN -0.163 nan 8.300 nan 0.000 0.577 230 G N 1.041 109.928 108.800 0.144 0.000 2.636 230 G HA2 0.244 4.204 3.960 0.001 0.000 0.246 230 G HA3 0.244 4.204 3.960 0.001 0.000 0.246 230 G C 0.108 175.089 174.900 0.136 0.000 1.216 230 G CA -0.600 44.560 45.100 0.100 0.000 0.854 230 G HN 0.204 nan 8.290 nan 0.000 0.572 231 E N -0.203 120.084 120.200 0.145 0.000 2.418 231 E HA -0.048 4.303 4.350 0.001 0.000 0.261 231 E C -0.894 175.846 176.600 0.234 0.000 1.070 231 E CA -0.258 56.272 56.400 0.216 0.000 0.931 231 E CB 0.615 30.406 29.700 0.151 0.000 0.954 231 E HN 0.378 nan 8.360 nan 0.000 0.439 232 W N 1.752 123.068 121.300 0.027 0.000 2.216 232 W HA 0.101 4.761 4.660 0.001 0.000 0.326 232 W C 1.060 177.586 176.519 0.011 0.000 1.319 232 W CA -0.131 57.225 57.345 0.018 0.000 1.213 232 W CB 0.649 30.120 29.460 0.020 0.000 1.171 232 W HN 0.491 nan 8.180 nan 0.000 0.557 233 S N 2.427 118.199 115.700 0.120 0.000 2.592 233 S HA 0.031 4.501 4.470 0.001 0.000 0.271 233 S C 1.251 175.924 174.600 0.121 0.000 1.326 233 S CA -0.236 58.011 58.200 0.079 0.000 1.024 233 S CB 1.417 64.618 63.200 0.002 0.000 0.921 233 S HN 0.606 nan 8.310 nan 0.000 0.527 234 Q N 2.336 122.187 119.800 0.086 0.000 2.103 234 Q HA -0.199 4.142 4.340 0.001 0.000 0.213 234 Q C 1.492 177.543 176.000 0.084 0.000 1.008 234 Q CA 2.907 58.757 55.803 0.079 0.000 0.879 234 Q CB -1.101 27.667 28.738 0.049 0.000 0.946 234 Q HN 0.671 nan 8.270 nan 0.000 0.413 235 V N 0.574 120.524 119.914 0.060 0.000 2.548 235 V HA -0.185 3.935 4.120 0.001 0.000 0.249 235 V C 2.166 178.302 176.094 0.071 0.000 1.055 235 V CA 2.062 64.391 62.300 0.049 0.000 1.065 235 V CB -0.717 31.117 31.823 0.018 0.000 0.681 235 V HN 0.429 nan 8.190 nan 0.000 0.462 236 E N 0.585 120.833 120.200 0.080 0.000 2.051 236 E HA -0.229 4.121 4.350 0.001 0.000 0.192 236 E C 2.273 179.093 176.600 0.367 0.000 0.991 236 E CA 1.330 57.787 56.400 0.095 0.000 0.799 236 E CB -0.194 29.424 29.700 -0.136 0.000 0.748 236 E HN 0.595 nan 8.360 nan 0.000 0.449 237 K N 0.731 121.400 120.400 0.449 0.000 2.152 237 K HA -0.226 4.094 4.320 0.001 0.000 0.206 237 K C 2.189 178.893 176.600 0.173 0.000 1.048 237 K CA 1.485 57.964 56.287 0.320 0.000 0.933 237 K CB -0.103 32.502 32.500 0.175 0.000 0.721 237 K HN 0.084 nan 8.250 nan 0.000 0.447 238 E N 1.540 121.822 120.200 0.137 0.000 2.051 238 E HA -0.169 4.181 4.350 0.001 0.000 0.192 238 E C 1.977 178.630 176.600 0.090 0.000 0.991 238 E CA 1.397 57.849 56.400 0.087 0.000 0.799 238 E CB -0.110 29.628 29.700 0.064 0.000 0.748 238 E HN 0.182 nan 8.360 nan 0.000 0.449 239 M N -0.229 119.434 119.600 0.106 0.000 2.213 239 M HA -0.111 4.369 4.480 0.001 0.000 0.263 239 M C 2.149 178.520 176.300 0.119 0.000 1.062 239 M CA 0.847 56.202 55.300 0.092 0.000 1.105 239 M CB -0.190 32.451 32.600 0.068 0.000 1.385 239 M HN 0.261 nan 8.290 nan 0.000 0.417 240 L N 0.467 121.801 121.223 0.185 0.000 2.083 240 L HA -0.209 4.132 4.340 0.001 0.000 0.209 240 L C 2.177 179.098 176.870 0.086 0.000 1.083 240 L CA 1.945 56.886 54.840 0.169 0.000 0.752 240 L CB -0.477 41.691 42.059 0.183 0.000 0.899 240 L HN 0.289 nan 8.230 nan 0.000 0.433 241 Q N -1.785 118.055 119.800 0.066 0.000 2.137 241 Q HA -0.101 4.240 4.340 0.001 0.000 0.198 241 Q C 2.161 178.185 176.000 0.041 0.000 0.960 241 Q CA 1.490 57.318 55.803 0.041 0.000 0.847 241 Q CB -0.118 28.639 28.738 0.032 0.000 0.915 241 Q HN 0.390 nan 8.270 nan 0.000 0.448 242 V N 0.503 120.445 119.914 0.046 0.000 2.392 242 V HA -0.238 3.883 4.120 0.001 0.000 0.249 242 V C 2.126 178.244 176.094 0.040 0.000 1.059 242 V CA 1.989 64.312 62.300 0.039 0.000 1.051 242 V CB -1.172 30.674 31.823 0.037 0.000 0.658 242 V HN 0.550 nan 8.190 nan 0.000 0.455 243 G N -0.940 107.890 108.800 0.050 0.000 2.402 243 G HA2 -0.255 3.705 3.960 0.001 0.000 0.216 243 G HA3 -0.255 3.705 3.960 0.001 0.000 0.216 243 G C 1.539 176.467 174.900 0.048 0.000 1.162 243 G CA 0.775 45.907 45.100 0.052 0.000 0.777 243 G HN 0.537 nan 8.290 nan 0.000 0.539 244 E N 0.175 120.402 120.200 0.046 0.000 2.153 244 E HA -0.118 4.233 4.350 0.001 0.000 0.194 244 E C 2.319 178.937 176.600 0.031 0.000 0.988 244 E CA 0.737 57.160 56.400 0.037 0.000 0.811 244 E CB -0.067 29.651 29.700 0.030 0.000 0.746 244 E HN 0.351 nan 8.360 nan 0.000 0.466 245 K N 0.105 120.522 120.400 0.029 0.000 1.973 245 K HA -0.104 4.217 4.320 0.001 0.000 0.212 245 K C 2.219 178.834 176.600 0.025 0.000 1.047 245 K CA 1.004 57.306 56.287 0.024 0.000 0.937 245 K CB -0.030 32.484 32.500 0.023 0.000 0.721 245 K HN 0.001 nan 8.250 nan 0.000 0.440 246 R N 0.816 121.332 120.500 0.027 0.000 2.148 246 R HA -0.073 4.267 4.340 0.001 0.000 0.223 246 R C 2.247 178.565 176.300 0.030 0.000 1.088 246 R CA 0.539 56.654 56.100 0.026 0.000 0.985 246 R CB -0.634 29.682 30.300 0.026 0.000 0.880 246 R HN 0.185 nan 8.270 nan 0.000 0.451 247 L N 1.620 122.865 121.223 0.036 0.000 2.056 247 L HA -0.093 4.248 4.340 0.001 0.000 0.207 247 L C 1.690 178.582 176.870 0.036 0.000 1.078 247 L CA 1.667 56.532 54.840 0.042 0.000 0.749 247 L CB -0.558 41.532 42.059 0.051 0.000 0.901 247 L HN 0.047 nan 8.230 nan 0.000 0.433 248 N N -0.135 118.584 118.700 0.031 0.000 2.166 248 N HA -0.202 4.539 4.740 0.001 0.000 0.186 248 N C 1.755 177.278 175.510 0.022 0.000 1.019 248 N CA 1.445 54.511 53.050 0.026 0.000 0.856 248 N CB -0.041 38.459 38.487 0.023 0.000 0.993 248 N HN 0.531 nan 8.380 nan 0.000 0.426 249 E N -0.042 120.170 120.200 0.020 0.000 2.072 249 E HA -0.083 4.268 4.350 0.001 0.000 0.191 249 E C 1.449 178.059 176.600 0.016 0.000 0.985 249 E CA 0.554 56.964 56.400 0.016 0.000 0.801 249 E CB 0.037 29.745 29.700 0.013 0.000 0.750 249 E HN 0.089 nan 8.360 nan 0.000 0.452 250 L N 0.545 121.781 121.223 0.021 0.000 2.376 250 L HA -0.087 4.253 4.340 0.001 0.000 0.219 250 L C 1.999 178.887 176.870 0.031 0.000 1.133 250 L CA 0.876 55.730 54.840 0.023 0.000 0.816 250 L CB -0.397 41.678 42.059 0.026 0.000 0.933 250 L HN 0.162 nan 8.230 nan 0.000 0.449 251 L N -0.647 120.595 121.223 0.032 0.000 2.275 251 L HA -0.104 4.237 4.340 0.001 0.000 0.215 251 L C 1.073 177.962 176.870 0.031 0.000 1.119 251 L CA 1.546 56.407 54.840 0.035 0.000 0.790 251 L CB -0.037 42.042 42.059 0.032 0.000 0.919 251 L HN 0.266 nan 8.230 nan 0.000 0.443 252 E N -1.051 119.162 120.200 0.023 0.000 3.191 252 E HA 0.239 4.590 4.350 0.001 0.000 0.192 252 E C -0.505 176.100 176.600 0.008 0.000 0.972 252 E CA -0.063 56.347 56.400 0.017 0.000 1.266 252 E CB 0.611 30.320 29.700 0.014 0.000 1.076 252 E HN 0.233 nan 8.360 nan 0.000 0.462 253 K N 0.000 120.404 120.400 0.006 0.000 2.780 253 K HA 0.000 4.320 4.320 0.001 0.000 0.191 253 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 253 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543