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 3epf_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVLNTPGS NQYLTADNYQ SPCAIPEFDV TPPIDIPGEV RNMMELAEID DATA SEQUENCE TMIPLNLTNQ RKNTMDMYRV ELNDAAHSDT PILCLSLSPA SDPRLAHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAE APKSRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI NDSFTEGGYI SMFYQTRVVV DATA SEQUENCE PLSTPRKMDI LGFVSACNDF SVRLLRDTTH ISQEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N 1.618 122.838 121.223 -0.005 0.000 2.418 2 L HA 0.563 4.904 4.340 0.000 0.000 0.274 2 L C -1.870 174.997 176.870 -0.005 0.000 1.135 2 L CA -1.153 53.684 54.840 -0.005 0.000 0.870 2 L CB 0.064 42.120 42.059 -0.005 0.000 1.154 2 L HN 0.258 nan 8.230 nan 0.000 0.462 3 P HA 0.246 nan 4.420 nan 0.000 0.271 3 P C -1.138 176.159 177.300 -0.005 0.000 1.226 3 P CA -0.186 62.911 63.100 -0.004 0.000 0.765 3 P CB 0.847 32.545 31.700 -0.003 0.000 0.835 4 V N 1.711 121.621 119.914 -0.006 0.000 3.074 4 V HA 0.699 4.819 4.120 0.000 0.000 0.314 4 V C -1.138 174.953 176.094 -0.006 0.000 1.117 4 V CA -0.932 61.364 62.300 -0.007 0.000 1.014 4 V CB 2.628 34.446 31.823 -0.010 0.000 1.057 4 V HN 0.355 nan 8.190 nan 0.000 0.438 5 L N 2.929 124.149 121.223 -0.006 0.000 2.439 5 L HA 0.575 4.915 4.340 0.000 0.000 0.270 5 L C -0.852 176.015 176.870 -0.005 0.000 0.972 5 L CA -0.273 54.564 54.840 -0.004 0.000 0.836 5 L CB 1.669 43.726 42.059 -0.002 0.000 1.255 5 L HN 0.932 nan 8.230 nan 0.000 0.404 6 N N 3.145 121.841 118.700 -0.005 0.000 2.442 6 N HA 0.183 4.923 4.740 0.000 0.000 0.265 6 N C 0.074 175.583 175.510 -0.002 0.000 1.138 6 N CA 0.015 53.061 53.050 -0.006 0.000 0.956 6 N CB 1.286 39.768 38.487 -0.007 0.000 1.067 6 N HN 0.655 nan 8.380 nan 0.000 0.474 7 T N -0.690 113.864 114.554 0.000 0.000 2.918 7 T HA 0.402 4.752 4.350 0.000 0.000 0.283 7 T C -2.433 172.272 174.700 0.008 0.000 1.001 7 T CA -1.756 60.347 62.100 0.005 0.000 1.041 7 T CB 1.347 70.220 68.868 0.008 0.000 1.028 7 T HN 0.239 nan 8.240 nan 0.000 0.511 8 P HA 0.290 nan 4.420 nan 0.000 0.266 8 P C 1.003 178.315 177.300 0.020 0.000 1.195 8 P CA 0.700 63.808 63.100 0.013 0.000 0.768 8 P CB 0.376 32.083 31.700 0.011 0.000 0.838 9 G N 1.186 110.000 108.800 0.023 0.000 2.218 9 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 9 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 9 G C 0.332 175.254 174.900 0.036 0.000 0.994 9 G CA -0.122 44.999 45.100 0.035 0.000 0.637 9 G HN 0.611 nan 8.290 nan 0.000 0.505 10 S N 1.392 117.104 115.700 0.020 0.000 2.549 10 S HA 0.420 4.890 4.470 0.000 0.000 0.286 10 S C 1.179 175.787 174.600 0.014 0.000 1.314 10 S CA 0.587 58.791 58.200 0.007 0.000 1.062 10 S CB 0.563 63.761 63.200 -0.003 0.000 0.865 10 S HN 0.629 nan 8.310 nan 0.000 0.498 11 N N 0.094 118.799 118.700 0.009 0.000 2.878 11 N HA -0.173 4.567 4.740 0.000 0.000 0.247 11 N C 0.077 175.618 175.510 0.051 0.000 1.021 11 N CA 1.281 54.342 53.050 0.018 0.000 0.873 11 N CB -1.132 37.362 38.487 0.011 0.000 1.128 11 N HN 0.919 nan 8.380 nan 0.000 0.571 12 Q N -0.266 119.577 119.800 0.073 0.000 2.199 12 Q HA 0.400 4.740 4.340 0.000 0.000 0.232 12 Q C -0.748 175.370 176.000 0.196 0.000 0.969 12 Q CA -0.555 55.312 55.803 0.107 0.000 0.925 12 Q CB 1.002 29.789 28.738 0.081 0.000 1.198 12 Q HN 0.215 nan 8.270 nan 0.000 0.494 13 Y N 1.861 122.186 120.300 0.041 0.000 2.526 13 Y HA 0.355 4.905 4.550 -0.000 0.000 0.328 13 Y C -1.969 173.957 175.900 0.042 0.000 0.995 13 Y CA -1.982 56.148 58.100 0.050 0.000 1.304 13 Y CB 0.889 39.370 38.460 0.033 0.000 1.096 13 Y HN 0.678 nan 8.280 nan 0.000 0.499 14 L N 5.749 127.002 121.223 0.051 0.000 2.278 14 L HA 0.358 4.698 4.340 0.000 0.000 0.287 14 L C 1.152 177.879 176.870 -0.238 0.000 1.072 14 L CA 0.674 55.440 54.840 -0.124 0.000 0.819 14 L CB 1.143 43.195 42.059 -0.012 0.000 1.176 14 L HN 0.769 nan 8.230 nan 0.000 0.435 15 T N 3.558 117.843 114.554 -0.448 0.000 2.946 15 T HA -0.068 4.282 4.350 0.000 0.000 0.271 15 T C 1.133 175.773 174.700 -0.100 0.000 1.104 15 T CA 1.645 63.535 62.100 -0.350 0.000 1.114 15 T CB 0.014 68.692 68.868 -0.318 0.000 0.867 15 T HN 0.738 nan 8.240 nan 0.000 0.513 16 A N 1.396 124.160 122.820 -0.094 0.000 2.535 16 A HA 0.322 4.642 4.320 0.000 0.000 0.273 16 A C 0.350 177.883 177.584 -0.086 0.000 1.267 16 A CA -0.494 51.502 52.037 -0.069 0.000 0.940 16 A CB 0.033 18.990 19.000 -0.072 0.000 1.101 16 A HN 0.551 nan 8.150 nan 0.000 0.521 17 D N -0.515 119.834 120.400 -0.085 0.000 2.384 17 D HA 0.197 4.837 4.640 0.000 0.000 0.244 17 D C -0.248 175.895 176.300 -0.262 0.000 1.251 17 D CA -0.432 53.430 54.000 -0.230 0.000 0.961 17 D CB 0.355 41.010 40.800 -0.241 0.000 1.116 17 D HN 0.004 nan 8.370 nan 0.000 0.484 18 N N -0.292 118.110 118.700 -0.496 0.000 2.722 18 N HA 0.172 4.912 4.740 0.000 0.000 0.242 18 N C -2.059 173.269 175.510 -0.303 0.000 1.398 18 N CA -0.430 52.447 53.050 -0.288 0.000 0.755 18 N CB -0.123 38.255 38.487 -0.182 0.000 1.268 18 N HN 0.300 nan 8.380 nan 0.000 0.522 19 Y N -0.342 119.972 120.300 0.023 0.000 2.650 19 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 19 Y C 0.687 176.591 175.900 0.007 0.000 1.082 19 Y CA -0.757 57.352 58.100 0.015 0.000 1.171 19 Y CB 1.032 39.502 38.460 0.016 0.000 1.326 19 Y HN 0.193 nan 8.280 nan 0.000 0.513 20 Q N 0.532 120.450 119.800 0.197 0.000 2.205 20 Q HA 0.707 5.047 4.340 0.000 0.000 0.249 20 Q C -0.998 175.041 176.000 0.064 0.000 0.948 20 Q CA -0.801 55.057 55.803 0.093 0.000 0.895 20 Q CB 1.861 30.636 28.738 0.062 0.000 1.249 20 Q HN 0.738 nan 8.270 nan 0.000 0.458 21 S N -0.252 115.468 115.700 0.033 0.000 2.570 21 S HA 0.629 5.099 4.470 0.000 0.000 0.270 21 S C -2.658 171.942 174.600 0.000 0.000 1.149 21 S CA -1.303 56.903 58.200 0.010 0.000 0.837 21 S CB 0.773 63.976 63.200 0.005 0.000 1.124 21 S HN 0.538 nan 8.310 nan 0.000 0.465 22 P HA 0.291 nan 4.420 nan 0.000 0.271 22 P C -0.625 176.668 177.300 -0.012 0.000 1.218 22 P CA -0.263 62.831 63.100 -0.009 0.000 0.780 22 P CB 0.335 32.027 31.700 -0.013 0.000 0.901 23 C N 2.219 121.514 119.300 -0.008 0.000 2.415 23 C HA 0.481 4.941 4.460 0.000 0.000 0.369 23 C C 1.799 176.779 174.990 -0.016 0.000 1.279 23 C CA 0.169 59.179 59.018 -0.013 0.000 1.886 23 C CB -0.829 26.910 27.740 -0.002 0.000 2.468 23 C HN 0.745 nan 8.230 nan 0.000 0.553 24 A N 5.160 127.962 122.820 -0.030 0.000 2.119 24 A HA 0.219 4.539 4.320 0.000 0.000 0.216 24 A C 0.850 178.418 177.584 -0.028 0.000 1.152 24 A CA 0.937 52.956 52.037 -0.031 0.000 0.708 24 A CB -0.165 18.811 19.000 -0.041 0.000 0.805 24 A HN 0.852 nan 8.150 nan 0.000 0.460 25 I N 1.873 122.422 120.570 -0.037 0.000 2.750 25 I HA 0.206 4.376 4.170 0.000 0.000 0.279 25 I C -2.497 173.647 176.117 0.045 0.000 1.206 25 I CA -1.829 59.462 61.300 -0.015 0.000 1.101 25 I CB 1.225 39.158 38.000 -0.112 0.000 1.431 25 I HN 0.082 nan 8.210 nan 0.000 0.551 26 P HA 0.085 nan 4.420 nan 0.000 0.272 26 P C 0.101 177.458 177.300 0.096 0.000 1.223 26 P CA 0.315 63.453 63.100 0.062 0.000 0.784 26 P CB 0.774 32.496 31.700 0.037 0.000 0.923 27 E N -1.264 118.989 120.200 0.088 0.000 2.883 27 E HA -0.254 4.096 4.350 0.000 0.000 0.271 27 E C -0.188 176.474 176.600 0.103 0.000 1.049 27 E CA 0.621 57.066 56.400 0.076 0.000 0.817 27 E CB -2.243 27.482 29.700 0.043 0.000 1.407 27 E HN 0.541 nan 8.360 nan 0.000 0.434 28 F N 1.895 121.844 119.950 -0.002 0.000 2.538 28 F HA 0.129 4.656 4.527 0.000 0.000 0.371 28 F C 0.886 176.685 175.800 -0.001 0.000 1.087 28 F CA -0.302 57.697 58.000 -0.002 0.000 1.250 28 F CB 0.572 39.571 39.000 -0.002 0.000 1.110 28 F HN -0.224 nan 8.300 nan 0.000 0.570 29 D N 5.979 126.019 120.400 -0.599 0.000 2.435 29 D HA 0.145 4.785 4.640 0.000 0.000 0.230 29 D C -0.659 175.360 176.300 -0.469 0.000 1.215 29 D CA -0.087 53.663 54.000 -0.416 0.000 0.947 29 D CB 0.275 40.866 40.800 -0.349 0.000 1.048 29 D HN 0.262 nan 8.370 nan 0.000 0.512 30 V N 3.885 123.744 119.914 -0.091 0.000 2.585 30 V HA 0.043 4.163 4.120 0.000 0.000 0.296 30 V C 1.103 177.210 176.094 0.021 0.000 1.035 30 V CA -0.118 62.241 62.300 0.098 0.000 1.084 30 V CB 1.049 32.974 31.823 0.170 0.000 0.953 30 V HN 0.519 nan 8.190 nan 0.000 0.483 31 T N 8.302 122.887 114.554 0.051 0.000 2.867 31 T HA 0.157 4.507 4.350 0.000 0.000 0.297 31 T C -1.544 173.172 174.700 0.027 0.000 0.989 31 T CA -0.391 61.723 62.100 0.022 0.000 1.159 31 T CB 0.399 69.292 68.868 0.040 0.000 0.928 31 T HN 0.671 nan 8.240 nan 0.000 0.538 32 P HA 0.282 nan 4.420 nan 0.000 0.272 32 P C -2.378 174.930 177.300 0.013 0.000 1.230 32 P CA -1.180 61.927 63.100 0.011 0.000 0.788 32 P CB -0.135 31.565 31.700 0.001 0.000 0.949 33 P HA 0.408 nan 4.420 nan 0.000 0.278 33 P C -0.377 176.927 177.300 0.006 0.000 1.258 33 P CA -0.403 62.703 63.100 0.010 0.000 0.811 33 P CB 0.945 32.651 31.700 0.009 0.000 1.063 34 I N -3.273 117.300 120.570 0.005 0.000 2.892 34 I HA 0.478 4.648 4.170 0.000 0.000 0.306 34 I C -0.471 175.646 176.117 0.001 0.000 1.078 34 I CA -1.117 60.184 61.300 0.002 0.000 1.032 34 I CB 1.970 39.971 38.000 0.002 0.000 1.229 34 I HN -0.002 nan 8.210 nan 0.000 0.435 35 D N 4.319 124.719 120.400 -0.001 0.000 2.470 35 D HA 0.358 4.998 4.640 0.000 0.000 0.226 35 D C -0.249 176.049 176.300 -0.002 0.000 1.196 35 D CA -0.034 53.965 54.000 -0.002 0.000 0.979 35 D CB -0.000 40.798 40.800 -0.003 0.000 1.059 35 D HN 0.430 nan 8.370 nan 0.000 0.515 36 I N 4.058 124.627 120.570 -0.002 0.000 2.395 36 I HA 0.217 4.387 4.170 0.000 0.000 0.289 36 I C -1.576 174.539 176.117 -0.005 0.000 1.023 36 I CA -1.814 59.485 61.300 -0.003 0.000 1.350 36 I CB 0.815 38.814 38.000 -0.002 0.000 1.409 36 I HN 0.170 nan 8.210 nan 0.000 0.507 37 P HA 0.177 nan 4.420 nan 0.000 0.272 37 P C 0.432 177.727 177.300 -0.009 0.000 1.223 37 P CA 0.140 63.236 63.100 -0.008 0.000 0.784 37 P CB 0.639 32.334 31.700 -0.008 0.000 0.923 38 G N 0.351 109.145 108.800 -0.011 0.000 2.212 38 G HA2 -0.241 3.719 3.960 0.000 0.000 0.255 38 G HA3 -0.241 3.719 3.960 0.000 0.000 0.255 38 G C 0.027 174.921 174.900 -0.011 0.000 1.062 38 G CA -0.114 44.979 45.100 -0.012 0.000 0.815 38 G HN 0.702 nan 8.290 nan 0.000 0.497 39 E N -0.434 119.760 120.200 -0.010 0.000 2.366 39 E HA 0.508 4.858 4.350 0.000 0.000 0.266 39 E C 0.148 176.741 176.600 -0.011 0.000 1.051 39 E CA -0.572 55.822 56.400 -0.009 0.000 0.884 39 E CB 0.957 30.653 29.700 -0.008 0.000 1.006 39 E HN 0.197 nan 8.360 nan 0.000 0.417 40 V N 5.188 125.095 119.914 -0.011 0.000 2.555 40 V HA 0.327 4.447 4.120 0.000 0.000 0.302 40 V C 0.682 176.770 176.094 -0.010 0.000 1.038 40 V CA -0.813 61.480 62.300 -0.012 0.000 0.887 40 V CB 1.568 33.383 31.823 -0.013 0.000 0.991 40 V HN 0.729 nan 8.190 nan 0.000 0.434 41 R N 1.643 122.137 120.500 -0.010 0.000 2.250 41 R HA 0.314 4.654 4.340 0.000 0.000 0.194 41 R C 0.341 176.638 176.300 -0.006 0.000 0.927 41 R CA 0.170 56.266 56.100 -0.007 0.000 1.052 41 R CB 0.197 30.492 30.300 -0.008 0.000 1.055 41 R HN 0.668 nan 8.270 nan 0.000 0.537 42 N N 0.278 118.974 118.700 -0.007 0.000 2.235 42 N HA 0.146 4.886 4.740 0.000 0.000 0.293 42 N C 0.623 176.131 175.510 -0.004 0.000 1.083 42 N CA -0.245 52.802 53.050 -0.004 0.000 0.801 42 N CB 1.553 40.034 38.487 -0.009 0.000 1.559 42 N HN -0.280 nan 8.380 nan 0.000 0.472 43 M N 1.687 121.291 119.600 0.007 0.000 2.279 43 M HA -0.027 4.453 4.480 0.000 0.000 0.264 43 M C 1.623 177.925 176.300 0.002 0.000 1.062 43 M CA 1.061 56.371 55.300 0.016 0.000 1.099 43 M CB -0.561 32.077 32.600 0.064 0.000 1.394 43 M HN 0.576 nan 8.290 nan 0.000 0.426 44 M N -0.238 119.357 119.600 -0.008 0.000 2.460 44 M HA -0.108 4.372 4.480 0.000 0.000 0.263 44 M C 1.711 177.992 176.300 -0.031 0.000 1.071 44 M CA 1.067 56.360 55.300 -0.011 0.000 1.096 44 M CB -1.016 31.588 32.600 0.007 0.000 1.408 44 M HN 0.355 nan 8.290 nan 0.000 0.463 45 E N 0.193 120.377 120.200 -0.028 0.000 2.106 45 E HA -0.134 4.216 4.350 0.000 0.000 0.192 45 E C 2.041 178.612 176.600 -0.048 0.000 0.984 45 E CA 0.923 57.301 56.400 -0.036 0.000 0.806 45 E CB -0.092 29.591 29.700 -0.028 0.000 0.750 45 E HN 0.481 nan 8.360 nan 0.000 0.458 46 L N 0.259 121.458 121.223 -0.040 0.000 2.156 46 L HA -0.040 4.300 4.340 0.000 0.000 0.208 46 L C 2.460 179.287 176.870 -0.071 0.000 1.095 46 L CA 0.668 55.481 54.840 -0.044 0.000 0.770 46 L CB -0.401 41.645 42.059 -0.022 0.000 0.914 46 L HN 0.095 nan 8.230 nan 0.000 0.439 47 A N -0.068 122.697 122.820 -0.091 0.000 2.168 47 A HA -0.102 4.218 4.320 0.000 0.000 0.215 47 A C 1.886 179.339 177.584 -0.218 0.000 1.152 47 A CA 0.844 52.781 52.037 -0.167 0.000 0.716 47 A CB -0.266 18.615 19.000 -0.199 0.000 0.794 47 A HN 0.456 nan 8.150 nan 0.000 0.465 48 E N -0.563 119.542 120.200 -0.157 0.000 2.479 48 E HA 0.202 4.552 4.350 0.000 0.000 0.193 48 E C -0.480 176.039 176.600 -0.135 0.000 1.049 48 E CA -0.198 56.110 56.400 -0.154 0.000 0.870 48 E CB 0.203 29.837 29.700 -0.110 0.000 0.944 48 E HN 0.606 nan 8.360 nan 0.000 0.492 49 I N 1.784 122.282 120.570 -0.120 0.000 2.385 49 I HA 0.099 4.269 4.170 0.000 0.000 0.294 49 I C 0.177 176.230 176.117 -0.108 0.000 0.988 49 I CA -0.833 60.405 61.300 -0.104 0.000 1.265 49 I CB 1.001 38.956 38.000 -0.076 0.000 1.388 49 I HN -0.195 nan 8.210 nan 0.000 0.480 50 D N 4.181 124.513 120.400 -0.114 0.000 2.458 50 D HA 0.138 4.778 4.640 0.000 0.000 0.243 50 D C -0.256 176.067 176.300 0.040 0.000 1.146 50 D CA 0.782 54.737 54.000 -0.076 0.000 0.877 50 D CB 0.942 41.627 40.800 -0.192 0.000 1.176 50 D HN 0.417 nan 8.370 nan 0.000 0.461 51 T N 2.641 117.255 114.554 0.101 0.000 2.886 51 T HA 0.301 4.651 4.350 0.000 0.000 0.292 51 T C 0.079 174.828 174.700 0.082 0.000 1.012 51 T CA -0.633 61.526 62.100 0.098 0.000 0.982 51 T CB 1.327 70.197 68.868 0.003 0.000 1.018 51 T HN 0.260 nan 8.240 nan 0.000 0.451 52 M N 4.404 123.970 119.600 -0.057 0.000 2.238 52 M HA 0.375 4.855 4.480 0.000 0.000 0.350 52 M C -0.726 175.494 176.300 -0.132 0.000 1.321 52 M CA 0.063 55.100 55.300 -0.439 0.000 1.097 52 M CB 0.130 32.364 32.600 -0.610 0.000 1.713 52 M HN 0.514 nan 8.290 nan 0.000 0.455 53 I N 8.112 128.615 120.570 -0.112 0.000 2.365 53 I HA 0.285 4.455 4.170 0.000 0.000 0.291 53 I C -1.838 174.396 176.117 0.195 0.000 1.004 53 I CA -1.936 59.409 61.300 0.074 0.000 1.311 53 I CB 0.900 38.938 38.000 0.063 0.000 1.401 53 I HN 0.525 nan 8.210 nan 0.000 0.491 54 P HA 0.166 nan 4.420 nan 0.000 0.238 54 P C 0.640 177.896 177.300 -0.073 0.000 1.794 54 P CA -0.107 62.890 63.100 -0.172 0.000 1.088 54 P CB 0.342 31.845 31.700 -0.329 0.000 1.923 55 L N 0.477 121.702 121.223 0.003 0.000 2.141 55 L HA -0.041 4.299 4.340 0.000 0.000 0.209 55 L C 1.409 178.275 176.870 -0.007 0.000 1.094 55 L CA 1.058 55.916 54.840 0.031 0.000 0.763 55 L CB -0.432 41.678 42.059 0.086 0.000 0.908 55 L HN 0.208 nan 8.230 nan 0.000 0.437 56 N N 0.690 119.365 118.700 -0.042 0.000 3.229 56 N HA 0.176 4.916 4.740 0.000 0.000 0.275 56 N C 0.031 175.496 175.510 -0.074 0.000 1.225 56 N CA 0.051 53.073 53.050 -0.047 0.000 1.119 56 N CB 0.482 38.948 38.487 -0.035 0.000 1.392 56 N HN 0.191 nan 8.380 nan 0.000 0.520 57 L N 1.245 122.430 121.223 -0.063 0.000 2.779 57 L HA 0.084 4.424 4.340 0.000 0.000 0.239 57 L C 0.938 177.778 176.870 -0.051 0.000 1.245 57 L CA -0.138 54.660 54.840 -0.070 0.000 1.064 57 L CB -0.911 41.114 42.059 -0.058 0.000 1.350 57 L HN 0.282 nan 8.230 nan 0.000 0.455 58 T N -4.641 109.886 114.554 -0.045 0.000 2.860 58 T HA 0.072 4.422 4.350 0.000 0.000 0.299 58 T C 1.368 176.046 174.700 -0.037 0.000 1.045 58 T CA -0.661 61.419 62.100 -0.033 0.000 1.071 58 T CB 0.979 69.831 68.868 -0.027 0.000 0.985 58 T HN 0.128 nan 8.240 nan 0.000 0.537 59 N N 1.118 119.801 118.700 -0.030 0.000 2.132 59 N HA -0.165 4.575 4.740 0.000 0.000 0.191 59 N C 1.804 177.295 175.510 -0.032 0.000 1.015 59 N CA 1.491 54.523 53.050 -0.030 0.000 0.864 59 N CB -0.297 38.177 38.487 -0.022 0.000 1.006 59 N HN 0.706 nan 8.380 nan 0.000 0.430 60 Q N -0.178 119.605 119.800 -0.028 0.000 2.331 60 Q HA 0.124 4.464 4.340 0.000 0.000 0.203 60 Q C 1.662 177.642 176.000 -0.034 0.000 0.944 60 Q CA 0.516 56.303 55.803 -0.027 0.000 0.892 60 Q CB 0.293 29.019 28.738 -0.020 0.000 0.983 60 Q HN 0.350 nan 8.270 nan 0.000 0.482 61 R N 0.740 121.215 120.500 -0.042 0.000 2.225 61 R HA 0.060 4.400 4.340 0.000 0.000 0.194 61 R C 0.289 176.538 176.300 -0.085 0.000 0.957 61 R CA 0.036 56.102 56.100 -0.055 0.000 1.042 61 R CB 0.210 30.479 30.300 -0.052 0.000 1.004 61 R HN 0.077 nan 8.270 nan 0.000 0.509 62 K N 2.151 122.499 120.400 -0.087 0.000 2.485 62 K HA -0.019 4.301 4.320 0.000 0.000 0.277 62 K C -0.272 176.261 176.600 -0.112 0.000 0.990 62 K CA 0.017 56.235 56.287 -0.115 0.000 0.994 62 K CB 0.224 32.667 32.500 -0.095 0.000 0.906 62 K HN 0.009 nan 8.250 nan 0.000 0.488 63 N N 0.136 118.749 118.700 -0.145 0.000 2.747 63 N HA -0.170 4.570 4.740 0.000 0.000 0.249 63 N C -0.877 174.584 175.510 -0.081 0.000 1.107 63 N CA 1.704 54.683 53.050 -0.117 0.000 0.707 63 N CB -1.591 36.839 38.487 -0.095 0.000 1.054 63 N HN 1.014 nan 8.380 nan 0.000 0.555 64 T N -5.041 109.458 114.554 -0.090 0.000 2.787 64 T HA 0.506 4.856 4.350 0.000 0.000 0.297 64 T C 1.211 175.894 174.700 -0.028 0.000 1.221 64 T CA -0.887 61.188 62.100 -0.041 0.000 1.006 64 T CB 1.280 70.128 68.868 -0.033 0.000 1.328 64 T HN -0.178 nan 8.240 nan 0.000 0.509 65 M N 0.800 120.425 119.600 0.041 0.000 2.460 65 M HA -0.013 4.467 4.480 0.000 0.000 0.263 65 M C 0.917 177.279 176.300 0.104 0.000 1.071 65 M CA 1.062 56.442 55.300 0.133 0.000 1.096 65 M CB -1.063 31.604 32.600 0.111 0.000 1.408 65 M HN 0.660 nan 8.290 nan 0.000 0.463 66 D N 0.569 120.978 120.400 0.016 0.000 2.347 66 D HA -0.054 4.586 4.640 0.000 0.000 0.215 66 D C 1.902 178.173 176.300 -0.049 0.000 0.976 66 D CA 0.630 54.630 54.000 -0.000 0.000 0.884 66 D CB -0.037 40.757 40.800 -0.011 0.000 0.915 66 D HN 0.524 nan 8.370 nan 0.000 0.526 67 M N -1.659 117.847 119.600 -0.156 0.000 2.476 67 M HA -0.078 4.402 4.480 0.000 0.000 0.262 67 M C 1.000 177.129 176.300 -0.285 0.000 1.079 67 M CA 1.204 56.347 55.300 -0.260 0.000 1.104 67 M CB -0.287 32.077 32.600 -0.393 0.000 1.409 67 M HN -0.142 nan 8.290 nan 0.000 0.467 68 Y N 1.209 121.491 120.300 -0.031 0.000 2.500 68 Y HA 0.334 4.884 4.550 0.000 0.000 0.270 68 Y C 0.382 176.262 175.900 -0.034 0.000 1.134 68 Y CA -0.140 57.931 58.100 -0.048 0.000 1.293 68 Y CB 0.235 38.654 38.460 -0.068 0.000 1.063 68 Y HN 0.196 nan 8.280 nan 0.000 0.534 69 R N 0.482 121.046 120.500 0.107 0.000 2.255 69 R HA 0.534 4.874 4.340 0.000 0.000 0.326 69 R C -1.234 175.096 176.300 0.050 0.000 0.986 69 R CA -0.541 55.604 56.100 0.075 0.000 0.847 69 R CB 1.767 32.101 30.300 0.057 0.000 1.111 69 R HN -0.199 nan 8.270 nan 0.000 0.452 70 V N 3.017 122.969 119.914 0.063 0.000 2.357 70 V HA 0.168 4.288 4.120 0.000 0.000 0.284 70 V C 0.147 176.267 176.094 0.043 0.000 1.018 70 V CA -0.659 61.669 62.300 0.046 0.000 0.841 70 V CB 1.313 33.170 31.823 0.056 0.000 0.991 70 V HN 0.727 nan 8.190 nan 0.000 0.437 71 E N 4.993 125.211 120.200 0.031 0.000 2.283 71 E HA 0.557 4.907 4.350 0.000 0.000 0.278 71 E C -1.188 175.447 176.600 0.059 0.000 1.027 71 E CA -0.399 56.022 56.400 0.036 0.000 0.843 71 E CB 1.012 30.728 29.700 0.027 0.000 1.062 71 E HN 0.575 nan 8.360 nan 0.000 0.401 72 L N 3.181 124.457 121.223 0.087 0.000 2.286 72 L HA 0.551 4.891 4.340 0.000 0.000 0.265 72 L C -0.408 176.555 176.870 0.154 0.000 1.012 72 L CA -1.172 53.769 54.840 0.167 0.000 0.818 72 L CB 1.787 43.970 42.059 0.206 0.000 1.337 72 L HN 0.683 nan 8.230 nan 0.000 0.438 73 N N -2.269 116.542 118.700 0.185 0.000 2.732 73 N HA 0.199 4.939 4.740 0.000 0.000 0.259 73 N C -0.899 174.632 175.510 0.035 0.000 1.402 73 N CA -0.827 52.274 53.050 0.084 0.000 0.829 73 N CB 0.767 39.275 38.487 0.036 0.000 1.495 73 N HN 0.519 nan 8.380 nan 0.000 0.511 74 D N -0.815 119.589 120.400 0.007 0.000 2.344 74 D HA 0.181 4.821 4.640 0.000 0.000 0.242 74 D C 0.107 176.359 176.300 -0.080 0.000 1.159 74 D CA -0.402 53.583 54.000 -0.025 0.000 0.859 74 D CB -0.712 40.089 40.800 0.002 0.000 0.925 74 D HN 0.716 nan 8.370 nan 0.000 0.510 75 A N 0.346 123.088 122.820 -0.130 0.000 2.386 75 A HA 0.511 4.831 4.320 0.000 0.000 0.246 75 A C 0.851 178.325 177.584 -0.183 0.000 1.089 75 A CA -0.028 51.923 52.037 -0.143 0.000 0.790 75 A CB 0.094 19.002 19.000 -0.153 0.000 1.042 75 A HN 0.452 nan 8.150 nan 0.000 0.497 76 A N 0.071 122.817 122.820 -0.124 0.000 2.492 76 A HA 0.365 4.685 4.320 0.000 0.000 0.236 76 A C 0.470 177.973 177.584 -0.135 0.000 1.078 76 A CA 0.264 52.247 52.037 -0.089 0.000 0.773 76 A CB -0.488 18.483 19.000 -0.048 0.000 1.023 76 A HN 1.210 nan 8.150 nan 0.000 0.504 77 H N 0.860 119.846 119.070 -0.141 0.000 3.094 77 H HA 0.297 4.853 4.556 0.000 0.000 0.320 77 H C 0.414 175.694 175.328 -0.080 0.000 1.000 77 H CA 1.250 57.222 56.048 -0.125 0.000 1.413 77 H CB 0.273 30.004 29.762 -0.051 0.000 1.405 77 H HN 0.754 nan 8.280 nan 0.000 0.586 78 S N 2.585 117.817 115.700 -0.781 0.000 2.570 78 S HA 0.232 4.702 4.470 0.000 0.000 0.286 78 S C -0.146 174.188 174.600 -0.443 0.000 1.099 78 S CA -0.963 56.965 58.200 -0.453 0.000 0.913 78 S CB 1.920 65.004 63.200 -0.192 0.000 1.085 78 S HN 0.663 nan 8.310 nan 0.000 0.480 79 D N 1.451 121.762 120.400 -0.148 0.000 2.340 79 D HA 0.167 4.807 4.640 0.000 0.000 0.217 79 D C 0.535 176.983 176.300 0.247 0.000 1.081 79 D CA 0.390 54.419 54.000 0.047 0.000 0.842 79 D CB 0.253 41.073 40.800 0.033 0.000 0.934 79 D HN 0.783 nan 8.370 nan 0.000 0.511 80 T N -0.362 114.299 114.554 0.179 0.000 2.897 80 T HA 0.384 4.734 4.350 0.000 0.000 0.294 80 T C -2.446 172.306 174.700 0.086 0.000 1.004 80 T CA -1.737 60.471 62.100 0.180 0.000 1.106 80 T CB 1.651 70.556 68.868 0.062 0.000 0.949 80 T HN -0.134 nan 8.240 nan 0.000 0.520 81 P HA 0.175 nan 4.420 nan 0.000 0.268 81 P C 0.545 177.601 177.300 -0.406 0.000 1.205 81 P CA -0.287 62.351 63.100 -0.771 0.000 0.771 81 P CB 0.855 32.173 31.700 -0.637 0.000 0.858 82 I N 1.525 121.812 120.570 -0.471 0.000 2.584 82 I HA -0.071 4.099 4.170 0.000 0.000 0.255 82 I C 0.853 176.835 176.117 -0.224 0.000 1.145 82 I CA 1.068 62.194 61.300 -0.290 0.000 1.462 82 I CB -0.199 37.576 38.000 -0.375 0.000 1.102 82 I HN 0.337 nan 8.210 nan 0.000 0.433 83 L N -2.804 118.256 121.223 -0.271 0.000 2.622 83 L HA 0.639 4.979 4.340 0.000 0.000 0.258 83 L C -1.372 175.396 176.870 -0.169 0.000 0.996 83 L CA -0.916 53.824 54.840 -0.166 0.000 0.858 83 L CB 1.655 43.651 42.059 -0.106 0.000 1.449 83 L HN -0.295 nan 8.230 nan 0.000 0.411 84 C N 1.265 120.515 119.300 -0.083 0.000 2.698 84 C HA 0.912 5.372 4.460 0.000 0.000 0.309 84 C C -0.511 174.492 174.990 0.022 0.000 1.186 84 C CA -0.547 58.450 59.018 -0.036 0.000 1.474 84 C CB 1.488 29.210 27.740 -0.031 0.000 2.020 84 C HN 0.886 nan 8.230 nan 0.000 0.474 85 L N 1.284 122.547 121.223 0.067 0.000 2.465 85 L HA 0.590 4.930 4.340 0.000 0.000 0.257 85 L C -0.472 176.495 176.870 0.163 0.000 0.988 85 L CA 0.023 54.919 54.840 0.093 0.000 0.827 85 L CB 2.458 44.545 42.059 0.047 0.000 1.397 85 L HN 0.672 nan 8.230 nan 0.000 0.410 86 S N 1.421 117.216 115.700 0.159 0.000 2.509 86 S HA 0.448 4.918 4.470 0.000 0.000 0.297 86 S C -0.456 174.224 174.600 0.134 0.000 1.118 86 S CA -0.433 57.862 58.200 0.158 0.000 1.074 86 S CB 1.631 64.925 63.200 0.157 0.000 1.038 86 S HN 0.402 nan 8.310 nan 0.000 0.498 87 L N 4.186 125.485 121.223 0.127 0.000 2.376 87 L HA 0.304 4.644 4.340 0.000 0.000 0.250 87 L C -0.357 176.640 176.870 0.211 0.000 1.335 87 L CA 0.572 55.527 54.840 0.191 0.000 1.214 87 L CB -0.862 41.353 42.059 0.260 0.000 1.395 87 L HN 0.496 nan 8.230 nan 0.000 0.424 88 S N 4.200 119.993 115.700 0.156 0.000 2.158 88 S HA 0.306 4.776 4.470 0.000 0.000 0.160 88 S C -1.645 172.983 174.600 0.046 0.000 1.693 88 S CA -0.616 57.677 58.200 0.156 0.000 1.251 88 S CB 0.830 64.119 63.200 0.147 0.000 1.153 88 S HN 0.408 nan 8.310 nan 0.000 0.439 89 P HA -0.151 nan 4.420 nan 0.000 0.218 89 P C 1.002 178.212 177.300 -0.150 0.000 1.146 89 P CA 1.148 64.124 63.100 -0.207 0.000 0.813 89 P CB 0.248 31.633 31.700 -0.524 0.000 0.778 90 A N -0.363 122.390 122.820 -0.111 0.000 2.115 90 A HA 0.091 4.411 4.320 0.000 0.000 0.211 90 A C 2.156 179.743 177.584 0.004 0.000 1.169 90 A CA 1.115 53.123 52.037 -0.049 0.000 0.787 90 A CB -0.460 18.536 19.000 -0.008 0.000 0.858 90 A HN 0.363 nan 8.150 nan 0.000 0.474 91 S N -1.185 114.541 115.700 0.043 0.000 2.564 91 S HA 0.076 4.546 4.470 0.000 0.000 0.231 91 S C 0.501 175.143 174.600 0.070 0.000 1.067 91 S CA 0.083 58.322 58.200 0.066 0.000 0.908 91 S CB -0.419 62.836 63.200 0.092 0.000 0.809 91 S HN 0.454 nan 8.310 nan 0.000 0.491 92 D N 4.324 124.767 120.400 0.073 0.000 2.450 92 D HA 0.072 4.712 4.640 0.000 0.000 0.247 92 D C -1.241 175.106 176.300 0.079 0.000 1.162 92 D CA -1.166 52.883 54.000 0.082 0.000 0.879 92 D CB 1.439 42.295 40.800 0.093 0.000 1.163 92 D HN 0.098 nan 8.370 nan 0.000 0.472 93 P HA -0.165 nan 4.420 nan 0.000 0.218 93 P C 0.937 178.312 177.300 0.124 0.000 1.146 93 P CA 1.088 64.254 63.100 0.111 0.000 0.813 93 P CB 0.255 32.001 31.700 0.076 0.000 0.778 94 R N -1.011 119.543 120.500 0.090 0.000 2.200 94 R HA 0.170 4.510 4.340 0.000 0.000 0.208 94 R C 2.379 178.738 176.300 0.099 0.000 1.033 94 R CA 0.600 56.750 56.100 0.083 0.000 1.000 94 R CB -0.283 30.063 30.300 0.076 0.000 0.906 94 R HN 0.267 nan 8.270 nan 0.000 0.462 95 L N -1.163 120.114 121.223 0.089 0.000 2.500 95 L HA 0.265 4.605 4.340 0.000 0.000 0.219 95 L C 2.220 179.098 176.870 0.013 0.000 1.057 95 L CA 0.171 55.044 54.840 0.056 0.000 0.854 95 L CB -0.124 41.966 42.059 0.050 0.000 1.078 95 L HN 0.087 nan 8.230 nan 0.000 0.480 96 A N -0.493 122.326 122.820 -0.002 0.000 2.076 96 A HA -0.194 4.126 4.320 0.000 0.000 0.220 96 A C 1.668 179.112 177.584 -0.234 0.000 1.160 96 A CA 1.346 53.322 52.037 -0.101 0.000 0.653 96 A CB -0.615 18.303 19.000 -0.135 0.000 0.801 96 A HN 0.476 nan 8.150 nan 0.000 0.455 97 H N -0.512 118.594 119.070 0.061 0.000 2.672 97 H HA 0.101 4.657 4.556 0.000 0.000 0.277 97 H C 0.570 175.933 175.328 0.059 0.000 1.074 97 H CA 0.658 56.735 56.048 0.048 0.000 1.173 97 H CB -0.086 29.659 29.762 -0.028 0.000 1.558 97 H HN 0.604 nan 8.280 nan 0.000 0.539 98 T N -2.099 112.516 114.554 0.102 0.000 2.816 98 T HA 0.065 4.415 4.350 0.000 0.000 0.282 98 T C 1.608 176.330 174.700 0.036 0.000 0.993 98 T CA -0.607 61.530 62.100 0.062 0.000 0.994 98 T CB 1.554 70.424 68.868 0.003 0.000 1.025 98 T HN -0.056 nan 8.240 nan 0.000 0.529 99 M N 0.575 120.184 119.600 0.014 0.000 2.108 99 M HA 0.014 4.494 4.480 0.000 0.000 0.261 99 M C 1.776 178.063 176.300 -0.022 0.000 1.066 99 M CA 1.363 56.668 55.300 0.008 0.000 1.107 99 M CB -1.408 31.186 32.600 -0.010 0.000 1.356 99 M HN 0.718 nan 8.290 nan 0.000 0.406 100 L N -0.168 121.004 121.223 -0.084 0.000 1.994 100 L HA 0.024 4.364 4.340 0.000 0.000 0.208 100 L C 2.233 179.043 176.870 -0.099 0.000 1.071 100 L CA 2.416 57.166 54.840 -0.150 0.000 0.745 100 L CB -1.540 40.358 42.059 -0.269 0.000 0.892 100 L HN 0.389 nan 8.230 nan 0.000 0.431 101 G N -1.316 107.436 108.800 -0.080 0.000 2.422 101 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 101 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 101 G C 1.434 176.318 174.900 -0.027 0.000 1.146 101 G CA 0.598 45.661 45.100 -0.061 0.000 0.769 101 G HN 0.430 nan 8.290 nan 0.000 0.547 102 E N 0.469 120.686 120.200 0.027 0.000 2.077 102 E HA -0.066 4.284 4.350 0.000 0.000 0.193 102 E C 2.597 179.264 176.600 0.111 0.000 0.989 102 E CA 0.578 57.019 56.400 0.069 0.000 0.800 102 E CB -0.189 29.597 29.700 0.142 0.000 0.746 102 E HN 0.526 nan 8.360 nan 0.000 0.452 103 I N 0.425 121.082 120.570 0.144 0.000 2.286 103 I HA -0.237 3.933 4.170 0.000 0.000 0.245 103 I C 2.154 178.448 176.117 0.294 0.000 1.104 103 I CA 0.433 61.883 61.300 0.250 0.000 1.397 103 I CB -0.131 37.965 38.000 0.159 0.000 1.072 103 I HN 0.055 nan 8.210 nan 0.000 0.417 104 L N 0.654 121.973 121.223 0.161 0.000 2.265 104 L HA -0.156 4.184 4.340 0.000 0.000 0.215 104 L C 1.840 178.775 176.870 0.109 0.000 1.117 104 L CA 1.581 56.528 54.840 0.178 0.000 0.782 104 L CB -0.952 41.141 42.059 0.057 0.000 0.914 104 L HN 0.274 nan 8.230 nan 0.000 0.441 105 N N -1.730 116.930 118.700 -0.066 0.000 2.449 105 N HA -0.071 4.669 4.740 0.000 0.000 0.191 105 N C 0.421 175.698 175.510 -0.390 0.000 1.161 105 N CA 0.424 53.296 53.050 -0.297 0.000 0.863 105 N CB 0.239 38.327 38.487 -0.665 0.000 0.980 105 N HN 0.377 nan 8.380 nan 0.000 0.458 106 Y N -1.106 119.133 120.300 -0.102 0.000 2.531 106 Y HA 0.250 4.800 4.550 0.000 0.000 0.249 106 Y C -0.491 175.091 175.900 -0.530 0.000 1.168 106 Y CA -0.220 57.717 58.100 -0.272 0.000 1.226 106 Y CB 0.333 38.629 38.460 -0.273 0.000 1.177 106 Y HN -0.095 nan 8.280 nan 0.000 0.527 107 Y N -1.854 118.490 120.300 0.074 0.000 2.553 107 Y HA 0.294 4.844 4.550 0.000 0.000 0.347 107 Y C 1.173 177.070 175.900 -0.005 0.000 1.019 107 Y CA -1.060 57.063 58.100 0.039 0.000 1.032 107 Y CB 1.751 40.265 38.460 0.090 0.000 1.284 107 Y HN -0.248 nan 8.280 nan 0.000 0.466 108 T N -1.130 113.450 114.554 0.044 0.000 3.044 108 T HA 0.102 4.452 4.350 0.000 0.000 0.255 108 T C -0.202 174.464 174.700 -0.056 0.000 1.073 108 T CA 0.729 62.757 62.100 -0.120 0.000 1.125 108 T CB -0.167 68.473 68.868 -0.379 0.000 0.908 108 T HN 0.529 nan 8.240 nan 0.000 0.480 109 H N -0.170 119.008 119.070 0.181 0.000 2.690 109 H HA 0.537 5.093 4.556 -0.000 0.000 0.368 109 H C -1.030 174.513 175.328 0.358 0.000 1.150 109 H CA -1.462 54.697 56.048 0.184 0.000 1.174 109 H CB 1.804 31.509 29.762 -0.095 0.000 1.684 109 H HN 0.316 nan 8.280 nan 0.000 0.538 110 W N 1.014 122.536 121.300 0.369 0.000 3.107 110 W HA 0.825 5.485 4.660 -0.000 0.000 0.331 110 W C -2.063 174.291 176.519 -0.275 0.000 1.204 110 W CA -1.263 56.113 57.345 0.052 0.000 1.184 110 W CB 1.293 30.789 29.460 0.061 0.000 1.421 110 W HN 0.764 nan 8.180 nan 0.000 0.544 111 A N 1.823 124.138 122.820 -0.842 0.000 2.589 111 A HA 0.902 5.222 4.320 0.000 0.000 0.296 111 A C -0.285 176.358 177.584 -1.569 0.000 1.062 111 A CA -0.006 50.992 52.037 -1.732 0.000 0.686 111 A CB 1.068 18.821 19.000 -2.078 0.000 1.282 111 A HN 2.285 nan 8.150 nan 0.000 0.404 112 G N -0.291 107.605 108.800 -1.507 0.000 2.353 112 G HA2 0.510 4.470 3.960 0.000 0.000 0.424 112 G HA3 0.510 4.470 3.960 0.000 0.000 0.424 112 G C -0.528 174.510 174.900 0.230 0.000 1.320 112 G CA -0.164 44.599 45.100 -0.563 0.000 0.995 112 G HN 1.450 nan 8.290 nan 0.000 0.580 113 S N -0.803 115.086 115.700 0.315 0.000 2.617 113 S HA 0.848 5.318 4.470 0.000 0.000 0.283 113 S C 0.122 174.897 174.600 0.292 0.000 1.189 113 S CA -0.482 57.915 58.200 0.329 0.000 1.036 113 S CB 1.255 64.572 63.200 0.195 0.000 1.014 113 S HN 0.643 nan 8.310 nan 0.000 0.522 114 L N 1.661 122.980 121.223 0.161 0.000 2.309 114 L HA 0.665 5.005 4.340 0.000 0.000 0.261 114 L C -0.667 176.163 176.870 -0.067 0.000 1.021 114 L CA -0.936 53.880 54.840 -0.039 0.000 0.823 114 L CB 1.832 43.840 42.059 -0.086 0.000 1.366 114 L HN 0.608 nan 8.230 nan 0.000 0.423 115 K N 0.582 120.851 120.400 -0.218 0.000 2.482 115 K HA 0.616 4.936 4.320 0.000 0.000 0.251 115 K C -1.770 174.643 176.600 -0.311 0.000 0.936 115 K CA -0.573 55.635 56.287 -0.131 0.000 0.791 115 K CB 2.041 34.487 32.500 -0.090 0.000 1.213 115 K HN 0.158 nan 8.250 nan 0.000 0.428 116 F N 1.256 121.140 119.950 -0.111 0.000 2.411 116 F HA 0.318 4.845 4.527 0.000 0.000 0.352 116 F C -0.037 175.557 175.800 -0.343 0.000 1.123 116 F CA -0.416 57.444 58.000 -0.234 0.000 1.044 116 F CB 2.362 41.271 39.000 -0.152 0.000 1.135 116 F HN 0.436 nan 8.300 nan 0.000 0.461 117 T N 4.428 118.806 114.554 -0.294 0.000 2.797 117 T HA 0.561 4.911 4.350 0.000 0.000 0.279 117 T C -0.911 173.547 174.700 -0.403 0.000 0.991 117 T CA -0.424 61.519 62.100 -0.261 0.000 0.979 117 T CB 0.513 69.285 68.868 -0.161 0.000 0.943 117 T HN 0.135 nan 8.240 nan 0.000 0.444 118 F N 2.476 122.397 119.950 -0.047 0.000 2.482 118 F HA 0.611 5.138 4.527 0.000 0.000 0.331 118 F C -0.231 175.614 175.800 0.075 0.000 1.115 118 F CA -1.226 56.798 58.000 0.040 0.000 0.955 118 F CB 1.413 40.417 39.000 0.007 0.000 1.136 118 F HN 0.279 nan 8.300 nan 0.000 0.452 119 L N 4.523 126.042 121.223 0.493 0.000 2.296 119 L HA 0.518 4.858 4.340 0.000 0.000 0.286 119 L C -1.297 175.930 176.870 0.595 0.000 1.023 119 L CA -0.542 54.584 54.840 0.477 0.000 0.812 119 L CB 0.721 43.024 42.059 0.407 0.000 1.223 119 L HN 0.478 nan 8.230 nan 0.000 0.421 120 F N 5.468 125.711 119.950 0.487 0.000 2.404 120 F HA 0.308 4.835 4.527 -0.000 0.000 0.358 120 F C 0.369 176.289 175.800 0.201 0.000 1.120 120 F CA -0.405 57.790 58.000 0.326 0.000 1.144 120 F CB 0.589 39.736 39.000 0.245 0.000 1.133 120 F HN 0.539 nan 8.300 nan 0.000 0.495 121 C N 5.667 124.759 119.300 -0.347 0.000 2.470 121 C HA 0.449 4.909 4.460 0.000 0.000 0.311 121 C C 1.286 175.986 174.990 -0.484 0.000 1.387 121 C CA -0.448 58.401 59.018 -0.282 0.000 1.783 121 C CB -1.583 26.096 27.740 -0.102 0.000 2.416 121 C HN 0.990 nan 8.230 nan 0.000 0.558 122 G N 1.105 109.271 108.800 -1.056 0.000 2.543 122 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 122 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 122 G C 0.253 175.037 174.900 -0.193 0.000 1.310 122 G CA 0.054 44.751 45.100 -0.672 0.000 1.025 122 G HN 0.529 nan 8.290 nan 0.000 0.502 123 S N -1.157 114.531 115.700 -0.021 0.000 2.634 123 S HA 0.155 4.625 4.470 0.000 0.000 0.261 123 S C 1.582 176.259 174.600 0.128 0.000 1.271 123 S CA 0.302 58.530 58.200 0.046 0.000 0.985 123 S CB 1.012 64.237 63.200 0.041 0.000 0.968 123 S HN 0.691 nan 8.310 nan 0.000 0.568 124 M N 0.453 120.113 119.600 0.100 0.000 2.296 124 M HA 0.063 4.543 4.480 0.000 0.000 0.265 124 M C 1.429 177.789 176.300 0.100 0.000 1.064 124 M CA 1.582 56.948 55.300 0.109 0.000 1.109 124 M CB -0.372 32.273 32.600 0.074 0.000 1.396 124 M HN 0.600 nan 8.290 nan 0.000 0.430 125 M N 0.626 120.276 119.600 0.084 0.000 2.619 125 M HA 0.226 4.706 4.480 0.000 0.000 0.251 125 M C 0.630 176.977 176.300 0.077 0.000 1.106 125 M CA 0.357 55.696 55.300 0.066 0.000 1.086 125 M CB -1.489 31.141 32.600 0.049 0.000 1.465 125 M HN 0.362 nan 8.290 nan 0.000 0.506 126 A N 1.057 123.956 122.820 0.132 0.000 2.331 126 A HA 0.512 4.832 4.320 0.000 0.000 0.283 126 A C 0.622 178.243 177.584 0.061 0.000 1.142 126 A CA -0.265 51.865 52.037 0.154 0.000 0.812 126 A CB 0.266 19.462 19.000 0.327 0.000 1.074 126 A HN 0.437 nan 8.150 nan 0.000 0.497 127 T N -0.890 113.646 114.554 -0.029 0.000 2.864 127 T HA 0.920 5.270 4.350 0.000 0.000 0.289 127 T C -0.092 174.486 174.700 -0.204 0.000 1.082 127 T CA -0.230 61.786 62.100 -0.140 0.000 1.009 127 T CB 1.792 70.614 68.868 -0.077 0.000 1.234 127 T HN 2.346 nan 8.240 nan 0.000 0.526 128 G N 0.242 108.889 108.800 -0.255 0.000 2.347 128 G HA2 0.459 4.419 3.960 0.000 0.000 0.303 128 G HA3 0.459 4.419 3.960 0.000 0.000 0.303 128 G C -2.200 172.532 174.900 -0.279 0.000 1.481 128 G CA -1.076 43.888 45.100 -0.226 0.000 0.914 128 G HN 0.766 nan 8.290 nan 0.000 0.638 129 K N 0.173 120.477 120.400 -0.160 0.000 2.397 129 K HA 0.721 5.041 4.320 0.000 0.000 0.253 129 K C -0.628 175.927 176.600 -0.076 0.000 0.932 129 K CA -0.631 55.578 56.287 -0.131 0.000 0.795 129 K CB 2.353 34.832 32.500 -0.036 0.000 1.159 129 K HN 0.396 nan 8.250 nan 0.000 0.424 130 L N 3.080 124.247 121.223 -0.093 0.000 2.341 130 L HA 0.603 4.943 4.340 0.000 0.000 0.267 130 L C -0.976 175.971 176.870 0.128 0.000 1.009 130 L CA -1.204 53.622 54.840 -0.023 0.000 0.819 130 L CB 1.794 43.768 42.059 -0.143 0.000 1.323 130 L HN 0.457 nan 8.230 nan 0.000 0.425 131 L N 2.393 123.703 121.223 0.144 0.000 2.319 131 L HA 0.592 4.932 4.340 0.000 0.000 0.281 131 L C -1.037 175.955 176.870 0.205 0.000 1.005 131 L CA -0.561 54.400 54.840 0.200 0.000 0.828 131 L CB 1.570 43.728 42.059 0.166 0.000 1.227 131 L HN 0.303 nan 8.230 nan 0.000 0.415 132 V N 3.695 123.737 119.914 0.214 0.000 2.427 132 V HA 0.590 4.710 4.120 0.000 0.000 0.286 132 V C 0.133 176.370 176.094 0.239 0.000 1.034 132 V CA -0.316 62.083 62.300 0.164 0.000 0.893 132 V CB 1.350 33.267 31.823 0.157 0.000 0.982 132 V HN 0.808 nan 8.190 nan 0.000 0.452 133 S N 3.334 119.169 115.700 0.226 0.000 2.599 133 S HA 0.779 5.249 4.470 0.000 0.000 0.287 133 S C -1.762 173.005 174.600 0.278 0.000 1.105 133 S CA -0.517 57.843 58.200 0.267 0.000 0.899 133 S CB 1.771 65.120 63.200 0.248 0.000 1.100 133 S HN 0.748 nan 8.310 nan 0.000 0.482 134 Y N 2.022 122.409 120.300 0.146 0.000 2.354 134 Y HA 0.680 5.230 4.550 -0.000 0.000 0.330 134 Y C -0.951 175.024 175.900 0.126 0.000 1.011 134 Y CA -0.805 57.367 58.100 0.119 0.000 1.099 134 Y CB 1.347 39.873 38.460 0.111 0.000 1.179 134 Y HN 0.858 nan 8.280 nan 0.000 0.442 135 A N 8.413 130.987 122.820 -0.410 0.000 2.285 135 A HA 0.718 5.038 4.320 0.000 0.000 0.310 135 A C -2.972 174.254 177.584 -0.595 0.000 1.266 135 A CA -2.005 49.805 52.037 -0.378 0.000 0.832 135 A CB 0.541 19.545 19.000 0.006 0.000 1.163 135 A HN 0.582 nan 8.150 nan 0.000 0.499 136 P HA 0.129 nan 4.420 nan 0.000 0.267 136 P C -2.142 175.028 177.300 -0.218 0.000 1.200 136 P CA -0.465 62.386 63.100 -0.415 0.000 0.772 136 P CB 0.110 31.655 31.700 -0.257 0.000 0.855 137 P HA -0.022 nan 4.420 nan 0.000 0.271 137 P C 0.744 178.018 177.300 -0.043 0.000 1.238 137 P CA 0.708 63.726 63.100 -0.137 0.000 0.794 137 P CB 0.249 31.851 31.700 -0.162 0.000 0.959 138 G N -1.381 107.433 108.800 0.024 0.000 2.278 138 G HA2 0.003 3.963 3.960 0.000 0.000 0.210 138 G HA3 0.003 3.963 3.960 0.000 0.000 0.210 138 G C 0.163 175.088 174.900 0.042 0.000 1.000 138 G CA 0.291 45.402 45.100 0.019 0.000 0.635 138 G HN 0.907 nan 8.290 nan 0.000 0.495 139 A N -0.154 122.711 122.820 0.074 0.000 2.414 139 A HA 0.823 5.143 4.320 0.000 0.000 0.278 139 A C 0.108 177.726 177.584 0.056 0.000 1.228 139 A CA 0.453 52.519 52.037 0.048 0.000 0.857 139 A CB 0.887 19.901 19.000 0.023 0.000 1.389 139 A HN 0.666 nan 8.150 nan 0.000 0.452 140 E N 0.466 120.663 120.200 -0.003 0.000 2.384 140 E HA 0.399 4.749 4.350 0.000 0.000 0.266 140 E C 0.199 176.702 176.600 -0.161 0.000 1.012 140 E CA -0.163 56.198 56.400 -0.064 0.000 0.901 140 E CB 0.652 30.319 29.700 -0.056 0.000 0.967 140 E HN 0.774 nan 8.360 nan 0.000 0.435 141 A N 6.486 129.071 122.820 -0.391 0.000 2.524 141 A HA 0.191 4.511 4.320 0.000 0.000 0.250 141 A C -2.031 175.377 177.584 -0.293 0.000 1.078 141 A CA -1.165 50.432 52.037 -0.733 0.000 0.761 141 A CB -0.148 18.186 19.000 -1.108 0.000 1.012 141 A HN 0.545 nan 8.150 nan 0.000 0.500 142 P HA 0.057 nan 4.420 nan 0.000 0.261 142 P C -0.213 177.128 177.300 0.069 0.000 1.183 142 P CA 0.158 63.248 63.100 -0.016 0.000 0.761 142 P CB 0.743 32.474 31.700 0.051 0.000 0.785 143 K N 0.675 121.112 120.400 0.062 0.000 2.402 143 K HA 0.168 4.488 4.320 0.000 0.000 0.204 143 K C 0.657 177.370 176.600 0.189 0.000 1.056 143 K CA 0.267 56.623 56.287 0.115 0.000 1.069 143 K CB 0.573 33.090 32.500 0.029 0.000 0.888 143 K HN 0.624 nan 8.250 nan 0.000 0.546 144 S N -1.163 114.574 115.700 0.061 0.000 2.627 144 S HA 0.429 4.899 4.470 0.000 0.000 0.283 144 S C 0.665 174.862 174.600 -0.672 0.000 1.127 144 S CA -0.889 57.259 58.200 -0.087 0.000 0.863 144 S CB 2.752 65.902 63.200 -0.084 0.000 1.121 144 S HN 0.050 nan 8.310 nan 0.000 0.479 145 R N 0.788 120.750 120.500 -0.897 0.000 2.152 145 R HA -0.054 4.286 4.340 0.000 0.000 0.232 145 R C 1.979 177.935 176.300 -0.572 0.000 1.117 145 R CA 1.559 56.975 56.100 -1.139 0.000 0.981 145 R CB -0.327 29.660 30.300 -0.523 0.000 0.870 145 R HN 0.792 nan 8.270 nan 0.000 0.451 146 K N 0.596 120.792 120.400 -0.339 0.000 2.097 146 K HA -0.168 4.152 4.320 0.000 0.000 0.206 146 K C 1.553 178.031 176.600 -0.202 0.000 1.049 146 K CA 1.867 58.026 56.287 -0.213 0.000 0.933 146 K CB 0.111 32.533 32.500 -0.130 0.000 0.717 146 K HN 0.299 nan 8.250 nan 0.000 0.442 147 E N -0.441 119.632 120.200 -0.212 0.000 2.112 147 E HA -0.083 4.267 4.350 0.000 0.000 0.190 147 E C 1.967 178.475 176.600 -0.153 0.000 0.979 147 E CA 0.710 57.022 56.400 -0.147 0.000 0.814 147 E CB -0.012 29.625 29.700 -0.105 0.000 0.762 147 E HN 0.402 nan 8.360 nan 0.000 0.460 148 A N 2.190 124.865 122.820 -0.242 0.000 1.902 148 A HA -0.169 4.151 4.320 0.000 0.000 0.217 148 A C 2.185 179.654 177.584 -0.192 0.000 1.181 148 A CA 1.343 53.282 52.037 -0.165 0.000 0.623 148 A CB -0.555 18.316 19.000 -0.215 0.000 0.818 148 A HN 0.271 nan 8.150 nan 0.000 0.443 149 M N -0.304 119.095 119.600 -0.336 0.000 2.446 149 M HA -0.021 4.459 4.480 0.000 0.000 0.263 149 M C 1.093 177.249 176.300 -0.241 0.000 1.066 149 M CA 1.566 56.560 55.300 -0.510 0.000 1.087 149 M CB -0.636 31.702 32.600 -0.436 0.000 1.406 149 M HN 0.394 nan 8.290 nan 0.000 0.459 150 L N 0.145 121.307 121.223 -0.102 0.000 2.554 150 L HA 0.173 4.513 4.340 0.000 0.000 0.226 150 L C 1.441 178.337 176.870 0.044 0.000 1.137 150 L CA 0.015 54.847 54.840 -0.013 0.000 0.863 150 L CB -0.460 41.579 42.059 -0.034 0.000 0.985 150 L HN 0.380 nan 8.230 nan 0.000 0.451 151 G N -1.087 107.756 108.800 0.072 0.000 2.795 151 G HA2 0.288 4.248 3.960 0.000 0.000 0.267 151 G HA3 0.288 4.248 3.960 0.000 0.000 0.267 151 G C -0.590 174.436 174.900 0.211 0.000 1.362 151 G CA -0.317 44.832 45.100 0.082 0.000 1.048 151 G HN -0.142 nan 8.290 nan 0.000 0.547 152 T N 1.437 116.085 114.554 0.156 0.000 2.853 152 T HA 0.390 4.740 4.350 0.000 0.000 0.298 152 T C -0.172 174.691 174.700 0.271 0.000 0.978 152 T CA 0.506 62.720 62.100 0.191 0.000 1.152 152 T CB -0.283 68.748 68.868 0.272 0.000 0.914 152 T HN 0.684 nan 8.240 nan 0.000 0.539 153 H N -0.160 118.983 119.070 0.122 0.000 3.064 153 H HA 0.598 5.154 4.556 0.000 0.000 0.352 153 H C -2.010 173.389 175.328 0.117 0.000 1.260 153 H CA -1.017 55.107 56.048 0.126 0.000 1.160 153 H CB 0.706 30.530 29.762 0.104 0.000 1.879 153 H HN 0.315 nan 8.280 nan 0.000 0.544 154 V N 3.186 123.215 119.914 0.191 0.000 2.483 154 V HA 0.281 4.401 4.120 0.000 0.000 0.297 154 V C 0.356 176.590 176.094 0.234 0.000 1.027 154 V CA -0.663 61.722 62.300 0.141 0.000 0.855 154 V CB 1.571 33.470 31.823 0.127 0.000 0.995 154 V HN 0.609 nan 8.190 nan 0.000 0.424 155 I N 4.787 125.489 120.570 0.219 0.000 2.291 155 I HA 0.192 4.362 4.170 0.000 0.000 0.292 155 I C -0.563 175.712 176.117 0.264 0.000 1.064 155 I CA -0.085 61.356 61.300 0.234 0.000 1.269 155 I CB 0.526 38.638 38.000 0.187 0.000 1.418 155 I HN 0.676 nan 8.210 nan 0.000 0.485 156 W N 8.415 129.751 121.300 0.060 0.000 2.358 156 W HA 0.261 4.921 4.660 0.000 0.000 0.307 156 W C -0.434 176.090 176.519 0.007 0.000 1.203 156 W CA -1.056 56.313 57.345 0.041 0.000 1.279 156 W CB 0.573 30.061 29.460 0.046 0.000 1.264 156 W HN 0.403 nan 8.180 nan 0.000 0.474 157 D N 5.853 126.427 120.400 0.290 0.000 2.280 157 D HA 0.291 4.931 4.640 0.000 0.000 0.236 157 D C -0.177 176.112 176.300 -0.018 0.000 1.082 157 D CA -0.295 53.725 54.000 0.033 0.000 0.834 157 D CB 0.708 41.547 40.800 0.066 0.000 1.100 157 D HN 0.299 nan 8.370 nan 0.000 0.486 158 I N 3.600 123.972 120.570 -0.330 0.000 2.529 158 I HA 0.524 4.694 4.170 0.000 0.000 0.284 158 I C 1.309 177.355 176.117 -0.118 0.000 1.082 158 I CA 0.229 61.321 61.300 -0.347 0.000 1.406 158 I CB 1.080 38.588 38.000 -0.821 0.000 1.405 158 I HN 0.569 nan 8.210 nan 0.000 0.548 159 G N 4.317 113.126 108.800 0.016 0.000 2.474 159 G HA2 0.128 4.088 3.960 0.000 0.000 0.234 159 G HA3 0.128 4.088 3.960 0.000 0.000 0.234 159 G C 0.156 175.118 174.900 0.103 0.000 1.204 159 G CA -0.604 44.524 45.100 0.048 0.000 0.939 159 G HN 0.325 nan 8.290 nan 0.000 0.491 160 L N 0.464 121.740 121.223 0.087 0.000 1.997 160 L HA -0.014 4.326 4.340 0.000 0.000 0.216 160 L C 1.124 178.059 176.870 0.109 0.000 1.074 160 L CA 1.719 56.612 54.840 0.089 0.000 0.763 160 L CB -0.950 41.148 42.059 0.065 0.000 0.890 160 L HN 0.423 nan 8.230 nan 0.000 0.434 161 Q N 0.162 120.031 119.800 0.114 0.000 2.325 161 Q HA 0.029 4.369 4.340 0.000 0.000 0.256 161 Q C 1.512 177.629 176.000 0.194 0.000 1.142 161 Q CA 0.427 56.300 55.803 0.118 0.000 0.902 161 Q CB 0.791 29.587 28.738 0.095 0.000 1.350 161 Q HN 0.409 nan 8.270 nan 0.000 0.449 162 S N 0.882 116.701 115.700 0.198 0.000 2.419 162 S HA -0.050 4.420 4.470 0.000 0.000 0.233 162 S C 0.772 175.607 174.600 0.393 0.000 1.016 162 S CA 0.420 58.803 58.200 0.305 0.000 0.974 162 S CB 0.285 63.630 63.200 0.243 0.000 0.786 162 S HN 0.362 nan 8.310 nan 0.000 0.492 163 S N -0.317 115.496 115.700 0.188 0.000 2.664 163 S HA 0.709 5.179 4.470 0.000 0.000 0.304 163 S C -0.695 173.742 174.600 -0.273 0.000 1.099 163 S CA -0.758 57.444 58.200 0.004 0.000 1.003 163 S CB 1.647 64.823 63.200 -0.040 0.000 1.092 163 S HN 0.547 nan 8.310 nan 0.000 0.525 164 C N 1.846 120.765 119.300 -0.635 0.000 2.686 164 C HA 0.732 5.192 4.460 0.000 0.000 0.318 164 C C -0.644 174.134 174.990 -0.353 0.000 1.160 164 C CA -0.206 58.411 59.018 -0.668 0.000 1.396 164 C CB 0.609 27.480 27.740 -1.447 0.000 1.924 164 C HN 0.898 nan 8.230 nan 0.000 0.471 165 T N 6.419 120.867 114.554 -0.176 0.000 2.797 165 T HA 0.499 4.849 4.350 0.000 0.000 0.279 165 T C -0.493 174.217 174.700 0.017 0.000 0.991 165 T CA -0.262 61.796 62.100 -0.069 0.000 0.979 165 T CB 1.349 70.174 68.868 -0.072 0.000 0.943 165 T HN 0.789 nan 8.240 nan 0.000 0.444 166 M N 4.029 123.694 119.600 0.108 0.000 2.181 166 M HA 0.498 4.978 4.480 0.000 0.000 0.323 166 M C -1.467 174.929 176.300 0.161 0.000 1.004 166 M CA -0.802 54.590 55.300 0.155 0.000 0.941 166 M CB 1.029 33.770 32.600 0.235 0.000 1.579 166 M HN 0.324 nan 8.290 nan 0.000 0.427 167 V N 5.620 125.601 119.914 0.111 0.000 2.432 167 V HA 0.269 4.389 4.120 0.000 0.000 0.275 167 V C -0.179 175.971 176.094 0.095 0.000 1.043 167 V CA -0.643 61.712 62.300 0.092 0.000 0.925 167 V CB 1.383 33.242 31.823 0.060 0.000 0.985 167 V HN 0.636 nan 8.190 nan 0.000 0.466 168 V N 8.420 128.371 119.914 0.062 0.000 2.320 168 V HA 0.261 4.381 4.120 0.000 0.000 0.265 168 V C -2.119 173.955 176.094 -0.033 0.000 1.048 168 V CA -1.644 60.571 62.300 -0.141 0.000 0.865 168 V CB 0.995 32.675 31.823 -0.237 0.000 1.043 168 V HN 0.772 nan 8.190 nan 0.000 0.474 169 P HA -0.033 nan 4.420 nan 0.000 0.272 169 P C -0.212 177.213 177.300 0.209 0.000 1.230 169 P CA -0.381 62.806 63.100 0.145 0.000 0.788 169 P CB 0.550 32.339 31.700 0.149 0.000 0.949 170 W N 5.207 126.534 121.300 0.045 0.000 2.585 170 W HA 0.308 4.968 4.660 0.000 0.000 0.337 170 W C -1.514 175.015 176.519 0.017 0.000 1.226 170 W CA -0.112 57.244 57.345 0.019 0.000 1.463 170 W CB -0.159 29.278 29.460 -0.040 0.000 1.458 170 W HN 0.260 nan 8.180 nan 0.000 0.458 171 I N 6.478 126.830 120.570 -0.364 0.000 2.437 171 I HA 0.138 4.308 4.170 0.000 0.000 0.279 171 I C -0.056 175.661 176.117 -0.667 0.000 1.028 171 I CA -0.142 60.931 61.300 -0.378 0.000 1.142 171 I CB 1.448 39.403 38.000 -0.076 0.000 1.266 171 I HN 0.166 nan 8.210 nan 0.000 0.461 172 S N 3.603 118.752 115.700 -0.918 0.000 2.588 172 S HA 0.391 4.861 4.470 0.000 0.000 0.275 172 S C 0.441 174.743 174.600 -0.496 0.000 1.130 172 S CA -0.726 56.958 58.200 -0.861 0.000 0.855 172 S CB 1.430 63.705 63.200 -1.542 0.000 1.116 172 S HN 0.682 nan 8.310 nan 0.000 0.472 173 N N 1.088 119.561 118.700 -0.378 0.000 2.278 173 N HA 0.014 4.754 4.740 0.000 0.000 0.181 173 N C 0.731 176.138 175.510 -0.172 0.000 1.023 173 N CA 1.159 54.061 53.050 -0.247 0.000 0.862 173 N CB -1.437 36.896 38.487 -0.257 0.000 1.003 173 N HN 0.678 nan 8.380 nan 0.000 0.431 174 T N -1.546 112.896 114.554 -0.185 0.000 2.882 174 T HA 0.241 4.591 4.350 0.000 0.000 0.287 174 T C 1.411 176.134 174.700 0.039 0.000 1.014 174 T CA 0.092 62.161 62.100 -0.053 0.000 1.049 174 T CB 1.213 70.063 68.868 -0.030 0.000 1.001 174 T HN 0.377 nan 8.240 nan 0.000 0.525 175 T N -2.036 112.570 114.554 0.088 0.000 2.995 175 T HA 0.078 4.428 4.350 0.000 0.000 0.269 175 T C -0.082 174.638 174.700 0.034 0.000 1.091 175 T CA 0.475 62.645 62.100 0.117 0.000 1.128 175 T CB -0.609 68.316 68.868 0.094 0.000 0.891 175 T HN 0.680 nan 8.240 nan 0.000 0.492 176 Y N -0.042 120.240 120.300 -0.030 0.000 2.544 176 Y HA 0.610 5.160 4.550 -0.000 0.000 0.342 176 Y C 0.143 175.937 175.900 -0.178 0.000 1.062 176 Y CA -1.423 56.573 58.100 -0.173 0.000 1.023 176 Y CB 1.849 40.135 38.460 -0.289 0.000 1.308 176 Y HN -0.132 nan 8.280 nan 0.000 0.457 177 R N 1.361 121.756 120.500 -0.175 0.000 2.758 177 R HA 0.488 4.828 4.340 0.000 0.000 0.265 177 R C -0.947 175.348 176.300 -0.009 0.000 1.016 177 R CA -1.037 54.919 56.100 -0.240 0.000 1.040 177 R CB 1.489 31.416 30.300 -0.621 0.000 1.152 177 R HN 0.649 nan 8.270 nan 0.000 0.503 178 Q N -0.074 119.837 119.800 0.184 0.000 2.227 178 Q HA 0.150 4.490 4.340 0.000 0.000 0.245 178 Q C 0.390 176.662 176.000 0.452 0.000 0.926 178 Q CA -0.238 55.768 55.803 0.339 0.000 0.895 178 Q CB 1.526 30.429 28.738 0.275 0.000 1.230 178 Q HN 0.666 nan 8.270 nan 0.000 0.450 179 T N -1.861 112.936 114.554 0.405 0.000 3.272 179 T HA 0.262 4.612 4.350 0.000 0.000 0.250 179 T C 0.636 175.461 174.700 0.208 0.000 1.082 179 T CA -0.114 62.196 62.100 0.351 0.000 0.968 179 T CB -0.868 68.155 68.868 0.259 0.000 1.015 179 T HN 0.495 nan 8.240 nan 0.000 0.563 180 I N -3.083 117.611 120.570 0.206 0.000 2.957 180 I HA 0.599 4.769 4.170 0.000 0.000 0.310 180 I C -0.803 175.411 176.117 0.161 0.000 1.063 180 I CA -1.504 59.884 61.300 0.146 0.000 1.033 180 I CB 1.517 39.586 38.000 0.114 0.000 1.230 180 I HN -0.304 nan 8.210 nan 0.000 0.447 181 N N 2.959 121.736 118.700 0.128 0.000 2.416 181 N HA 0.181 4.921 4.740 0.000 0.000 0.265 181 N C -1.354 174.230 175.510 0.123 0.000 1.195 181 N CA 0.500 53.626 53.050 0.127 0.000 0.943 181 N CB 0.437 38.987 38.487 0.104 0.000 1.115 181 N HN 0.678 nan 8.380 nan 0.000 0.481 182 D N 0.007 120.489 120.400 0.137 0.000 2.970 182 D HA 0.244 4.884 4.640 0.000 0.000 0.230 182 D C 0.298 176.680 176.300 0.137 0.000 1.276 182 D CA -0.532 53.552 54.000 0.140 0.000 0.910 182 D CB 1.141 42.039 40.800 0.163 0.000 1.590 182 D HN 0.092 nan 8.370 nan 0.000 0.551 183 S N 2.253 118.032 115.700 0.131 0.000 2.399 183 S HA -0.096 4.374 4.470 0.000 0.000 0.231 183 S C 1.537 176.202 174.600 0.109 0.000 1.022 183 S CA 0.369 58.635 58.200 0.110 0.000 0.983 183 S CB -0.330 62.935 63.200 0.109 0.000 0.803 183 S HN 0.609 nan 8.310 nan 0.000 0.480 184 F N 3.112 123.078 119.950 0.027 0.000 2.161 184 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 184 F C 1.909 177.709 175.800 -0.001 0.000 1.089 184 F CA 1.540 59.547 58.000 0.012 0.000 1.282 184 F CB -0.367 38.641 39.000 0.014 0.000 1.010 184 F HN 0.211 nan 8.300 nan 0.000 0.485 185 T N -1.166 113.381 114.554 -0.011 0.000 3.275 185 T HA 0.189 4.539 4.350 0.000 0.000 0.265 185 T C 0.003 174.691 174.700 -0.020 0.000 0.978 185 T CA -0.647 61.406 62.100 -0.079 0.000 0.923 185 T CB -0.909 67.983 68.868 0.040 0.000 1.126 185 T HN 0.448 nan 8.240 nan 0.000 0.538 186 E N 0.238 120.414 120.200 -0.039 0.000 2.398 186 E HA 0.433 4.783 4.350 0.000 0.000 0.263 186 E C 0.952 177.532 176.600 -0.033 0.000 1.046 186 E CA -0.588 55.809 56.400 -0.005 0.000 0.908 186 E CB 0.742 30.426 29.700 -0.026 0.000 0.963 186 E HN 0.231 nan 8.360 nan 0.000 0.431 187 G N 1.957 110.778 108.800 0.035 0.000 2.833 187 G HA2 0.458 4.418 3.960 0.000 0.000 0.210 187 G HA3 0.458 4.418 3.960 0.000 0.000 0.210 187 G C 0.667 175.597 174.900 0.049 0.000 1.139 187 G CA 0.248 45.402 45.100 0.090 0.000 0.771 187 G HN 1.017 nan 8.290 nan 0.000 0.535 188 G N -1.099 107.567 108.800 -0.223 0.000 2.362 188 G HA2 0.130 4.090 3.960 0.000 0.000 0.517 188 G HA3 0.130 4.090 3.960 0.000 0.000 0.517 188 G C -1.330 173.190 174.900 -0.632 0.000 1.256 188 G CA -0.860 43.943 45.100 -0.495 0.000 1.027 188 G HN 0.386 nan 8.290 nan 0.000 0.491 189 Y N -1.105 119.262 120.300 0.112 0.000 2.462 189 Y HA 0.781 5.332 4.550 0.000 0.000 0.346 189 Y C 0.266 176.265 175.900 0.164 0.000 0.976 189 Y CA -0.997 57.175 58.100 0.119 0.000 1.044 189 Y CB 1.945 40.438 38.460 0.056 0.000 1.230 189 Y HN 0.544 nan 8.280 nan 0.000 0.455 190 I N 2.628 123.348 120.570 0.251 0.000 2.404 190 I HA 0.651 4.821 4.170 0.000 0.000 0.293 190 I C -0.413 175.747 176.117 0.072 0.000 0.992 190 I CA -0.035 61.337 61.300 0.120 0.000 1.149 190 I CB 1.776 39.692 38.000 -0.139 0.000 1.315 190 I HN 0.722 nan 8.210 nan 0.000 0.446 191 S N 5.999 121.737 115.700 0.063 0.000 2.596 191 S HA 0.819 5.289 4.470 0.000 0.000 0.270 191 S C -0.862 173.679 174.600 -0.098 0.000 1.155 191 S CA -0.918 57.257 58.200 -0.043 0.000 0.827 191 S CB 1.826 65.040 63.200 0.025 0.000 1.130 191 S HN 0.579 nan 8.310 nan 0.000 0.467 192 M N 1.677 121.055 119.600 -0.371 0.000 2.457 192 M HA 0.760 5.240 4.480 0.000 0.000 0.300 192 M C -2.292 173.621 176.300 -0.646 0.000 1.141 192 M CA -0.580 54.522 55.300 -0.330 0.000 0.901 192 M CB 1.494 33.871 32.600 -0.371 0.000 1.687 192 M HN 0.816 nan 8.290 nan 0.000 0.449 193 F N 1.194 121.063 119.950 -0.134 0.000 2.650 193 F HA 0.513 5.040 4.527 -0.000 0.000 0.320 193 F C -1.288 174.427 175.800 -0.142 0.000 1.091 193 F CA -0.596 57.339 58.000 -0.108 0.000 0.962 193 F CB 1.463 40.455 39.000 -0.014 0.000 1.363 193 F HN 0.371 nan 8.300 nan 0.000 0.482 194 Y N 1.103 121.514 120.300 0.186 0.000 2.316 194 Y HA 0.228 4.778 4.550 0.000 0.000 0.331 194 Y C 1.143 177.202 175.900 0.265 0.000 1.083 194 Y CA 0.005 58.190 58.100 0.142 0.000 1.206 194 Y CB 1.300 39.813 38.460 0.089 0.000 1.195 194 Y HN 0.557 nan 8.280 nan 0.000 0.497 195 Q N 1.573 121.550 119.800 0.295 0.000 2.061 195 Q HA -0.038 4.302 4.340 0.000 0.000 0.195 195 Q C 1.234 177.287 176.000 0.089 0.000 0.967 195 Q CA 2.114 58.024 55.803 0.178 0.000 0.829 195 Q CB 0.114 28.907 28.738 0.091 0.000 0.900 195 Q HN 0.883 nan 8.270 nan 0.000 0.450 196 T N -1.998 112.627 114.554 0.118 0.000 2.709 196 T HA 0.478 4.828 4.350 0.000 0.000 0.174 196 T C -0.079 174.736 174.700 0.190 0.000 0.774 196 T CA -0.052 62.068 62.100 0.034 0.000 1.309 196 T CB 0.167 69.030 68.868 -0.009 0.000 2.586 196 T HN 0.386 nan 8.240 nan 0.000 0.401 197 R N -0.664 119.901 120.500 0.108 0.000 2.728 197 R HA 0.621 4.961 4.340 0.000 0.000 0.274 197 R C -2.134 174.190 176.300 0.040 0.000 1.032 197 R CA -1.004 55.127 56.100 0.051 0.000 0.866 197 R CB 1.045 31.316 30.300 -0.048 0.000 1.263 197 R HN 0.259 nan 8.270 nan 0.000 0.475 198 V N 2.015 121.955 119.914 0.043 0.000 2.530 198 V HA 0.345 4.465 4.120 0.000 0.000 0.282 198 V C -0.309 175.793 176.094 0.013 0.000 1.048 198 V CA -0.248 62.081 62.300 0.048 0.000 0.997 198 V CB 1.304 33.212 31.823 0.142 0.000 0.987 198 V HN 0.482 nan 8.190 nan 0.000 0.477 199 V N 6.035 125.952 119.914 0.006 0.000 2.540 199 V HA 0.673 4.793 4.120 0.000 0.000 0.302 199 V C -0.289 175.819 176.094 0.023 0.000 1.035 199 V CA -0.554 61.749 62.300 0.005 0.000 0.873 199 V CB 1.989 33.807 31.823 -0.008 0.000 0.992 199 V HN 0.758 nan 8.190 nan 0.000 0.428 200 V N 3.109 123.039 119.914 0.026 0.000 2.962 200 V HA 0.823 4.943 4.120 0.000 0.000 0.313 200 V C -2.407 173.700 176.094 0.022 0.000 1.099 200 V CA -1.592 60.729 62.300 0.035 0.000 0.971 200 V CB 1.887 33.738 31.823 0.047 0.000 1.028 200 V HN 0.716 nan 8.190 nan 0.000 0.430 201 P HA 0.487 nan 4.420 nan 0.000 0.312 201 P C -0.360 176.949 177.300 0.014 0.000 1.308 201 P CA -0.724 62.385 63.100 0.015 0.000 0.743 201 P CB 0.916 32.626 31.700 0.016 0.000 1.364 202 L N -0.900 120.329 121.223 0.011 0.000 2.466 202 L HA 0.096 4.436 4.340 0.000 0.000 0.257 202 L C 0.983 177.860 176.870 0.011 0.000 1.189 202 L CA -0.117 54.729 54.840 0.009 0.000 0.813 202 L CB -0.087 41.976 42.059 0.007 0.000 1.118 202 L HN 0.508 nan 8.230 nan 0.000 0.471 203 S N -0.866 114.840 115.700 0.010 0.000 3.476 203 S HA -0.162 4.308 4.470 0.000 0.000 0.309 203 S C 0.046 174.654 174.600 0.013 0.000 1.222 203 S CA 1.091 59.297 58.200 0.010 0.000 0.922 203 S CB -1.582 61.624 63.200 0.010 0.000 1.023 203 S HN 0.854 nan 8.310 nan 0.000 0.591 204 T N 2.056 116.619 114.554 0.015 0.000 2.876 204 T HA 0.558 4.908 4.350 0.000 0.000 0.289 204 T C -2.774 171.937 174.700 0.018 0.000 1.014 204 T CA -1.425 60.686 62.100 0.020 0.000 0.986 204 T CB 1.731 70.616 68.868 0.028 0.000 1.021 204 T HN -0.170 nan 8.240 nan 0.000 0.458 205 P HA 0.260 nan 4.420 nan 0.000 0.267 205 P C 0.368 177.680 177.300 0.021 0.000 1.205 205 P CA -0.232 62.875 63.100 0.012 0.000 0.765 205 P CB 0.623 32.325 31.700 0.003 0.000 0.828 206 R N 1.691 122.202 120.500 0.019 0.000 2.300 206 R HA 0.123 4.463 4.340 0.000 0.000 0.199 206 R C 0.236 176.556 176.300 0.032 0.000 0.920 206 R CA 0.496 56.611 56.100 0.025 0.000 1.046 206 R CB 0.151 30.459 30.300 0.014 0.000 0.984 206 R HN 0.457 nan 8.270 nan 0.000 0.493 207 K N 1.294 121.709 120.400 0.024 0.000 2.422 207 K HA 0.427 4.747 4.320 0.000 0.000 0.251 207 K C -0.487 176.116 176.600 0.004 0.000 0.933 207 K CA -0.600 55.703 56.287 0.026 0.000 0.798 207 K CB 2.186 34.696 32.500 0.018 0.000 1.238 207 K HN -0.122 nan 8.250 nan 0.000 0.428 208 M N -0.296 119.301 119.600 -0.004 0.000 2.721 208 M HA 0.508 4.988 4.480 0.000 0.000 0.271 208 M C -1.778 174.482 176.300 -0.068 0.000 1.259 208 M CA -0.856 54.396 55.300 -0.081 0.000 0.835 208 M CB 1.713 34.187 32.600 -0.210 0.000 1.689 208 M HN 0.300 nan 8.290 nan 0.000 0.470 209 D N 1.882 122.222 120.400 -0.100 0.000 2.326 209 D HA 0.834 5.474 4.640 0.000 0.000 0.251 209 D C -0.449 175.837 176.300 -0.024 0.000 1.023 209 D CA -0.172 53.808 54.000 -0.032 0.000 0.966 209 D CB 2.440 43.237 40.800 -0.004 0.000 1.156 209 D HN 0.752 nan 8.370 nan 0.000 0.494 210 I N -2.281 118.345 120.570 0.094 0.000 2.730 210 I HA 0.557 4.727 4.170 0.000 0.000 0.298 210 I C -1.338 174.910 176.117 0.220 0.000 1.089 210 I CA -0.962 60.475 61.300 0.229 0.000 1.041 210 I CB 1.863 40.075 38.000 0.353 0.000 1.235 210 I HN 0.067 nan 8.210 nan 0.000 0.423 211 L N 4.283 125.659 121.223 0.256 0.000 2.346 211 L HA 0.840 5.180 4.340 0.000 0.000 0.274 211 L C 0.283 177.205 176.870 0.085 0.000 1.007 211 L CA -0.746 54.154 54.840 0.099 0.000 0.818 211 L CB 1.915 43.972 42.059 -0.003 0.000 1.284 211 L HN 0.875 nan 8.230 nan 0.000 0.424 212 G N 1.113 109.840 108.800 -0.121 0.000 2.420 212 G HA2 0.749 4.709 3.960 0.000 0.000 0.331 212 G HA3 0.749 4.709 3.960 0.000 0.000 0.331 212 G C -1.438 173.095 174.900 -0.612 0.000 1.168 212 G CA -0.252 44.691 45.100 -0.261 0.000 0.936 212 G HN 0.281 nan 8.290 nan 0.000 0.479 213 F N 0.138 119.913 119.950 -0.292 0.000 2.576 213 F HA 0.651 5.178 4.527 0.000 0.000 0.313 213 F C -0.100 175.498 175.800 -0.337 0.000 1.078 213 F CA -0.971 56.886 58.000 -0.238 0.000 0.921 213 F CB 2.764 41.633 39.000 -0.218 0.000 1.232 213 F HN 0.408 nan 8.300 nan 0.000 0.459 214 V N 2.300 122.110 119.914 -0.173 0.000 2.709 214 V HA 0.879 4.999 4.120 0.000 0.000 0.308 214 V C -1.209 174.679 176.094 -0.344 0.000 1.062 214 V CA -0.238 61.785 62.300 -0.461 0.000 0.901 214 V CB 2.028 33.488 31.823 -0.605 0.000 1.003 214 V HN 0.905 nan 8.190 nan 0.000 0.425 215 S N 4.672 120.128 115.700 -0.407 0.000 2.596 215 S HA 0.920 5.390 4.470 0.000 0.000 0.270 215 S C -0.494 173.865 174.600 -0.402 0.000 1.155 215 S CA -0.286 57.711 58.200 -0.338 0.000 0.827 215 S CB 1.565 64.623 63.200 -0.236 0.000 1.130 215 S HN 1.750 nan 8.310 nan 0.000 0.467 216 A N 0.293 122.849 122.820 -0.439 0.000 2.302 216 A HA 0.688 5.008 4.320 0.000 0.000 0.285 216 A C 0.307 177.754 177.584 -0.228 0.000 1.105 216 A CA -0.587 51.137 52.037 -0.522 0.000 0.816 216 A CB -0.112 18.345 19.000 -0.906 0.000 1.067 216 A HN 0.991 nan 8.150 nan 0.000 0.489 217 C N 0.195 119.447 119.300 -0.081 0.000 2.396 217 C HA 0.201 4.661 4.460 0.000 0.000 0.359 217 C C 2.200 177.205 174.990 0.025 0.000 1.307 217 C CA 0.110 59.122 59.018 -0.011 0.000 2.392 217 C CB 0.295 28.059 27.740 0.039 0.000 2.245 217 C HN 1.046 nan 8.230 nan 0.000 0.615 218 N N 0.347 119.053 118.700 0.009 0.000 2.609 218 N HA -0.118 4.622 4.740 0.000 0.000 0.190 218 N C 0.099 175.616 175.510 0.012 0.000 1.157 218 N CA 0.880 53.934 53.050 0.007 0.000 0.918 218 N CB -0.215 38.267 38.487 -0.009 0.000 0.978 218 N HN 0.798 nan 8.380 nan 0.000 0.448 219 D N -0.791 119.623 120.400 0.024 0.000 2.462 219 D HA 0.025 4.665 4.640 0.000 0.000 0.221 219 D C -0.546 175.711 176.300 -0.073 0.000 1.173 219 D CA -0.689 53.289 54.000 -0.037 0.000 0.831 219 D CB -0.653 40.113 40.800 -0.056 0.000 1.001 219 D HN 0.168 nan 8.370 nan 0.000 0.499 220 F N 2.360 122.232 119.950 -0.129 0.000 2.396 220 F HA 0.455 4.982 4.527 -0.000 0.000 0.343 220 F C 0.266 175.995 175.800 -0.119 0.000 1.104 220 F CA -0.158 57.765 58.000 -0.128 0.000 1.161 220 F CB 1.201 40.159 39.000 -0.070 0.000 1.146 220 F HN -0.011 nan 8.300 nan 0.000 0.522 221 S N 4.575 120.081 115.700 -0.324 0.000 2.579 221 S HA 0.837 5.307 4.470 0.000 0.000 0.272 221 S C -1.146 173.402 174.600 -0.087 0.000 1.141 221 S CA -0.637 57.490 58.200 -0.121 0.000 0.843 221 S CB 1.363 64.504 63.200 -0.100 0.000 1.122 221 S HN 0.920 nan 8.310 nan 0.000 0.468 222 V N -1.018 118.882 119.914 -0.024 0.000 3.040 222 V HA 0.995 5.115 4.120 0.000 0.000 0.312 222 V C -0.702 175.304 176.094 -0.146 0.000 1.115 222 V CA -1.168 61.117 62.300 -0.026 0.000 0.998 222 V CB 1.504 33.173 31.823 -0.256 0.000 1.042 222 V HN 1.441 nan 8.190 nan 0.000 0.433 223 R N 2.123 122.599 120.500 -0.039 0.000 2.752 223 R HA 0.783 5.123 4.340 0.000 0.000 0.271 223 R C -0.929 175.454 176.300 0.139 0.000 1.026 223 R CA -1.077 55.021 56.100 -0.003 0.000 0.901 223 R CB 1.549 31.742 30.300 -0.178 0.000 1.243 223 R HN 1.073 nan 8.270 nan 0.000 0.463 224 L N 1.359 122.648 121.223 0.109 0.000 3.295 224 L HA -0.164 4.176 4.340 0.000 0.000 0.686 224 L C -0.900 175.983 176.870 0.021 0.000 1.088 224 L CA -0.206 54.636 54.840 0.003 0.000 1.255 224 L CB -0.301 41.634 42.059 -0.207 0.000 1.713 224 L HN 0.696 nan 8.230 nan 0.000 0.868 225 L N 5.095 126.302 121.223 -0.027 0.000 2.540 225 L HA 0.292 4.632 4.340 0.000 0.000 0.276 225 L C 0.745 177.491 176.870 -0.207 0.000 1.212 225 L CA 1.007 55.656 54.840 -0.318 0.000 0.893 225 L CB 0.493 42.399 42.059 -0.254 0.000 1.138 225 L HN 0.574 nan 8.230 nan 0.000 0.491 226 R N 2.450 122.815 120.500 -0.224 0.000 2.846 226 R HA 0.573 4.913 4.340 0.000 0.000 0.263 226 R C -1.217 175.027 176.300 -0.094 0.000 1.080 226 R CA -1.033 54.988 56.100 -0.131 0.000 0.961 226 R CB 0.831 31.059 30.300 -0.119 0.000 1.231 226 R HN 0.470 nan 8.270 nan 0.000 0.465 227 D N 0.573 120.922 120.400 -0.084 0.000 2.255 227 D HA 0.136 4.776 4.640 0.000 0.000 0.249 227 D C -0.665 175.507 176.300 -0.213 0.000 1.078 227 D CA 0.076 54.028 54.000 -0.081 0.000 0.896 227 D CB 2.112 42.883 40.800 -0.048 0.000 1.194 227 D HN 0.379 nan 8.370 nan 0.000 0.429 228 T N -0.423 113.902 114.554 -0.381 0.000 2.899 228 T HA 0.174 4.524 4.350 0.000 0.000 0.284 228 T C 1.338 175.885 174.700 -0.254 0.000 1.004 228 T CA -0.382 61.399 62.100 -0.531 0.000 1.043 228 T CB 0.786 69.050 68.868 -1.007 0.000 1.013 228 T HN 0.428 nan 8.240 nan 0.000 0.518 229 T N 0.009 114.446 114.554 -0.195 0.000 3.086 229 T HA 0.156 4.506 4.350 0.000 0.000 0.250 229 T C 1.167 175.945 174.700 0.130 0.000 1.074 229 T CA 0.297 62.389 62.100 -0.012 0.000 0.988 229 T CB -0.424 68.464 68.868 0.034 0.000 0.988 229 T HN 0.811 nan 8.240 nan 0.000 0.530 230 H N -0.105 118.906 119.070 -0.099 0.000 2.556 230 H HA 0.430 4.986 4.556 0.000 0.000 0.268 230 H C -0.439 174.890 175.328 0.002 0.000 0.996 230 H CA -0.351 55.678 56.048 -0.031 0.000 1.157 230 H CB 0.241 29.973 29.762 -0.050 0.000 1.355 230 H HN 0.254 nan 8.280 nan 0.000 0.597 231 I N 0.910 121.539 120.570 0.099 0.000 2.644 231 I HA 0.153 4.323 4.170 0.000 0.000 0.291 231 I C -0.711 175.434 176.117 0.046 0.000 1.180 231 I CA -0.492 60.852 61.300 0.073 0.000 1.040 231 I CB 1.756 39.806 38.000 0.084 0.000 1.255 231 I HN -0.001 nan 8.210 nan 0.000 0.422 232 S N 5.418 121.141 115.700 0.039 0.000 2.697 232 S HA 0.823 5.293 4.470 0.000 0.000 0.289 232 S C -1.067 173.548 174.600 0.024 0.000 1.149 232 S CA -0.750 57.466 58.200 0.027 0.000 0.850 232 S CB 2.060 65.275 63.200 0.024 0.000 1.151 232 S HN 0.681 nan 8.310 nan 0.000 0.491 233 Q N 0.142 119.954 119.800 0.019 0.000 2.296 233 Q HA 0.309 4.649 4.340 0.000 0.000 0.254 233 Q C -1.859 174.149 176.000 0.013 0.000 0.936 233 Q CA -0.110 55.703 55.803 0.017 0.000 0.834 233 Q CB 1.583 30.331 28.738 0.018 0.000 1.340 233 Q HN 0.787 nan 8.270 nan 0.000 0.428 234 E N 2.400 122.607 120.200 0.011 0.000 2.200 234 E HA 0.625 4.975 4.350 0.000 0.000 0.283 234 E C -0.088 176.517 176.600 0.008 0.000 1.015 234 E CA 0.234 56.639 56.400 0.009 0.000 0.819 234 E CB 1.439 31.144 29.700 0.008 0.000 1.081 234 E HN 0.873 nan 8.360 nan 0.000 0.397 235 A N 0.000 122.825 122.820 0.008 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.041 52.037 0.007 0.000 0.836 235 A CB 0.000 19.004 19.000 0.006 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486