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 2fye_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcKYGN KGcNGGFMTT AFQYIIDKGI DSDASYPYKA MDQKcQYDSA DATA SEQUENCE YRAXATCRKY TELPYGREDV LKEAVAKGPV SVGVDARHPS FFLYRSGVYY DATA SEQUENCE EScTQNVNHG VLVVGYGKEY WLVKNSWGHN FGEKGYIRMA RNKGXXXNHc DATA SEQUENCE GIASFPSYPE I 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.910 176.870 0.066 0.000 1.165 1 L CA 0.000 54.881 54.840 0.069 0.000 0.813 1 L CB 0.000 42.109 42.059 0.084 0.000 0.961 2 P HA 0.160 nan 4.420 nan 0.000 0.270 2 P C -0.318 177.023 177.300 0.067 0.000 1.223 2 P CA -0.243 62.865 63.100 0.013 0.000 0.785 2 P CB 1.123 32.782 31.700 -0.068 0.000 0.923 3 D N -0.726 119.682 120.400 0.013 0.000 2.219 3 D HA -0.047 4.593 4.640 0.001 0.000 0.205 3 D C 0.775 177.100 176.300 0.041 0.000 0.970 3 D CA 1.194 55.213 54.000 0.033 0.000 0.851 3 D CB 0.024 40.812 40.800 -0.020 0.000 0.943 3 D HN 0.534 nan 8.370 nan 0.000 0.488 4 S N -1.099 114.517 115.700 -0.140 0.000 2.550 4 S HA 0.616 5.087 4.470 0.001 0.000 0.270 4 S C -0.998 173.242 174.600 -0.599 0.000 1.145 4 S CA -0.914 57.043 58.200 -0.405 0.000 0.852 4 S CB 2.450 65.505 63.200 -0.242 0.000 1.119 4 S HN -0.174 nan 8.310 nan 0.000 0.465 5 V N 1.599 120.983 119.914 -0.882 0.000 2.841 5 V HA 0.703 4.823 4.120 0.001 0.000 0.310 5 V C -1.473 174.342 176.094 -0.466 0.000 1.090 5 V CA -0.494 61.383 62.300 -0.704 0.000 0.930 5 V CB 2.062 33.405 31.823 -0.799 0.000 1.014 5 V HN 1.048 nan 8.190 nan 0.000 0.425 6 D N 2.197 122.348 120.400 -0.414 0.000 2.328 6 D HA 0.226 4.866 4.640 0.001 0.000 0.243 6 D C 0.120 176.293 176.300 -0.210 0.000 1.324 6 D CA -0.414 53.462 54.000 -0.207 0.000 0.966 6 D CB 0.947 41.664 40.800 -0.138 0.000 1.324 6 D HN 0.523 nan 8.370 nan 0.000 0.549 7 W N 2.277 123.569 121.300 -0.014 0.000 2.480 7 W HA -0.031 4.629 4.660 0.001 0.000 0.257 7 W C 2.191 178.715 176.519 0.008 0.000 1.235 7 W CA 0.199 57.545 57.345 0.003 0.000 1.218 7 W CB 0.146 29.623 29.460 0.028 0.000 1.131 7 W HN 0.281 nan 8.180 nan 0.000 0.606 8 R N -0.050 120.543 120.500 0.156 0.000 2.092 8 R HA -0.109 4.232 4.340 0.001 0.000 0.231 8 R C 2.484 178.810 176.300 0.044 0.000 1.119 8 R CA 1.678 57.835 56.100 0.094 0.000 0.970 8 R CB -0.881 29.422 30.300 0.006 0.000 0.864 8 R HN 0.308 nan 8.270 nan 0.000 0.440 9 E N 1.705 121.897 120.200 -0.013 0.000 2.204 9 E HA -0.158 4.192 4.350 0.001 0.000 0.195 9 E C 1.560 178.152 176.600 -0.014 0.000 0.990 9 E CA 1.190 57.567 56.400 -0.037 0.000 0.821 9 E CB -0.323 29.324 29.700 -0.088 0.000 0.750 9 E HN 0.106 nan 8.360 nan 0.000 0.477 10 K N -0.803 119.606 120.400 0.016 0.000 2.458 10 K HA 0.187 4.507 4.320 0.001 0.000 0.194 10 K C 1.215 177.886 176.600 0.119 0.000 1.024 10 K CA 0.399 56.726 56.287 0.066 0.000 1.108 10 K CB -0.017 32.555 32.500 0.119 0.000 0.846 10 K HN 0.517 nan 8.250 nan 0.000 0.518 11 G N 1.151 110.012 108.800 0.101 0.000 2.323 11 G HA2 -0.294 3.666 3.960 0.001 0.000 0.292 11 G HA3 -0.294 3.666 3.960 0.001 0.000 0.292 11 G C 0.631 175.604 174.900 0.123 0.000 1.040 11 G CA 0.497 45.656 45.100 0.097 0.000 0.942 11 G HN 0.403 nan 8.290 nan 0.000 0.506 12 C N -0.509 118.895 119.300 0.173 0.000 3.104 12 C HA 0.510 4.970 4.460 0.001 0.000 0.284 12 C C 0.949 176.015 174.990 0.127 0.000 1.326 12 C CA -0.161 58.950 59.018 0.155 0.000 1.725 12 C CB -0.347 27.526 27.740 0.221 0.000 2.156 12 C HN 0.442 nan 8.230 nan 0.000 0.638 13 V N 1.813 121.814 119.914 0.144 0.000 2.531 13 V HA 0.435 4.555 4.120 0.001 0.000 0.301 13 V C 0.538 176.709 176.094 0.128 0.000 1.034 13 V CA -0.256 62.133 62.300 0.147 0.000 0.865 13 V CB 1.797 33.747 31.823 0.213 0.000 0.995 13 V HN 0.457 nan 8.190 nan 0.000 0.424 14 T N 1.586 116.203 114.554 0.105 0.000 2.754 14 T HA 0.451 4.802 4.350 0.001 0.000 0.286 14 T C 0.091 174.850 174.700 0.098 0.000 0.997 14 T CA -0.702 61.452 62.100 0.090 0.000 0.982 14 T CB 0.611 69.523 68.868 0.072 0.000 1.027 14 T HN 0.619 nan 8.240 nan 0.000 0.529 15 E N 0.249 120.497 120.200 0.080 0.000 2.437 15 E HA 0.310 4.661 4.350 0.001 0.000 0.263 15 E C -0.287 176.337 176.600 0.040 0.000 1.030 15 E CA -0.283 56.162 56.400 0.075 0.000 0.934 15 E CB -0.025 29.711 29.700 0.059 0.000 0.943 15 E HN 0.467 nan 8.360 nan 0.000 0.444 16 V N 3.661 123.593 119.914 0.029 0.000 2.585 16 V HA 0.005 4.126 4.120 0.001 0.000 0.296 16 V C 0.526 176.571 176.094 -0.082 0.000 1.035 16 V CA 0.026 62.289 62.300 -0.062 0.000 1.084 16 V CB 0.272 32.056 31.823 -0.065 0.000 0.953 16 V HN 0.491 nan 8.190 nan 0.000 0.483 17 K N 3.475 123.752 120.400 -0.205 0.000 2.168 17 K HA 0.452 4.773 4.320 0.001 0.000 0.239 17 K C -0.870 175.551 176.600 -0.299 0.000 0.999 17 K CA -0.742 55.364 56.287 -0.303 0.000 0.900 17 K CB 1.486 33.633 32.500 -0.588 0.000 1.111 17 K HN 0.575 nan 8.250 nan 0.000 0.452 18 Y N 1.977 122.048 120.300 -0.382 0.000 2.326 18 Y HA 0.090 4.641 4.550 0.001 0.000 0.331 18 Y C 1.149 176.923 175.900 -0.210 0.000 0.962 18 Y CA -0.629 57.342 58.100 -0.214 0.000 1.167 18 Y CB 1.164 39.597 38.460 -0.045 0.000 1.148 18 Y HN 0.612 nan 8.280 nan 0.000 0.463 19 Q N 4.371 123.860 119.800 -0.517 0.000 2.311 19 Q HA 0.275 4.615 4.340 0.001 0.000 0.203 19 Q C 1.202 177.063 176.000 -0.232 0.000 0.954 19 Q CA 0.659 56.341 55.803 -0.201 0.000 0.885 19 Q CB 0.156 28.914 28.738 0.033 0.000 0.963 19 Q HN 0.948 nan 8.270 nan 0.000 0.471 20 G N 1.303 109.492 108.800 -1.020 0.000 2.566 20 G HA2 -0.395 3.566 3.960 0.001 0.000 0.280 20 G HA3 -0.395 3.566 3.960 0.001 0.000 0.280 20 G C 0.588 175.302 174.900 -0.310 0.000 1.225 20 G CA 0.367 44.995 45.100 -0.787 0.000 0.966 20 G HN 0.342 nan 8.290 nan 0.000 0.560 21 S N -0.828 114.777 115.700 -0.159 0.000 2.507 21 S HA 0.059 4.530 4.470 0.001 0.000 0.235 21 S C 1.295 175.853 174.600 -0.070 0.000 0.988 21 S CA 1.075 59.213 58.200 -0.103 0.000 0.944 21 S CB -0.388 62.769 63.200 -0.072 0.000 0.762 21 S HN 1.102 nan 8.310 nan 0.000 0.526 22 c N 2.728 121.310 118.600 -0.030 0.000 2.347 22 c HA 0.660 5.230 4.570 0.001 0.000 0.353 22 c C 1.439 175.578 174.090 0.081 0.000 1.273 22 c CA -1.049 55.300 56.329 0.033 0.000 1.861 22 c CB -0.338 42.206 42.510 0.057 0.000 2.420 22 c HN 0.452 nan 8.230 nan 0.000 0.542 23 G N 4.708 113.552 108.800 0.073 0.000 3.455 23 G HA2 0.404 4.365 3.960 0.001 0.000 0.250 23 G HA3 0.404 4.365 3.960 0.001 0.000 0.250 23 G C 0.780 175.793 174.900 0.187 0.000 1.071 23 G CA 0.397 45.562 45.100 0.108 0.000 1.812 23 G HN 1.262 nan 8.290 nan 0.000 0.643 24 A N 0.056 122.963 122.820 0.145 0.000 2.503 24 A HA 0.235 4.555 4.320 0.001 0.000 0.263 24 A C 2.190 179.668 177.584 -0.176 0.000 1.360 24 A CA 0.412 52.386 52.037 -0.106 0.000 0.969 24 A CB -1.168 17.689 19.000 -0.239 0.000 1.000 24 A HN 0.909 nan 8.150 nan 0.000 0.530 25 C N -1.066 118.316 119.300 0.137 0.000 2.401 25 C HA -0.188 4.273 4.460 0.001 0.000 0.276 25 C C 2.491 177.488 174.990 0.012 0.000 1.233 25 C CA 0.976 60.110 59.018 0.193 0.000 1.753 25 C CB -1.837 26.128 27.740 0.374 0.000 2.029 25 C HN 0.894 nan 8.230 nan 0.000 0.478 26 W N 2.635 123.908 121.300 -0.044 0.000 2.342 26 W HA -0.012 4.648 4.660 0.000 0.000 0.297 26 W C 2.197 178.605 176.519 -0.185 0.000 1.213 26 W CA 1.502 58.764 57.345 -0.139 0.000 1.251 26 W CB -1.545 27.801 29.460 -0.190 0.000 1.136 26 W HN 0.502 nan 8.180 nan 0.000 0.526 27 A N 0.836 122.865 122.820 -1.319 0.000 1.898 27 A HA -0.066 4.254 4.320 0.001 0.000 0.216 27 A C 1.876 178.996 177.584 -0.772 0.000 1.181 27 A CA 1.424 52.657 52.037 -1.341 0.000 0.620 27 A CB -1.361 16.631 19.000 -1.679 0.000 0.819 27 A HN 0.183 nan 8.150 nan 0.000 0.442 28 F N 0.212 119.881 119.950 -0.467 0.000 2.186 28 F HA -0.108 4.420 4.527 0.001 0.000 0.299 28 F C 2.954 178.621 175.800 -0.221 0.000 1.090 28 F CA 1.377 59.186 58.000 -0.319 0.000 1.307 28 F CB -0.537 38.285 39.000 -0.296 0.000 1.019 28 F HN 0.275 nan 8.300 nan 0.000 0.489 29 S N -0.089 115.584 115.700 -0.046 0.000 2.368 29 S HA -0.174 4.296 4.470 0.001 0.000 0.225 29 S C 2.312 176.900 174.600 -0.020 0.000 1.030 29 S CA 1.202 59.377 58.200 -0.041 0.000 0.999 29 S CB -0.533 62.630 63.200 -0.062 0.000 0.844 29 S HN 0.282 nan 8.310 nan 0.000 0.459 30 A N 1.459 124.209 122.820 -0.116 0.000 1.855 30 A HA -0.000 4.320 4.320 0.001 0.000 0.215 30 A C 2.492 180.133 177.584 0.095 0.000 1.191 30 A CA 2.002 53.973 52.037 -0.109 0.000 0.613 30 A CB -1.362 17.402 19.000 -0.393 0.000 0.829 30 A HN 0.988 nan 8.150 nan 0.000 0.442 31 V N -1.461 118.430 119.914 -0.037 0.000 2.407 31 V HA -0.076 4.044 4.120 0.001 0.000 0.248 31 V C 2.390 178.515 176.094 0.050 0.000 1.055 31 V CA 2.083 64.385 62.300 0.003 0.000 1.049 31 V CB -1.919 29.851 31.823 -0.088 0.000 0.662 31 V HN 0.431 nan 8.190 nan 0.000 0.455 32 G N 0.215 109.043 108.800 0.047 0.000 2.446 32 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 32 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 32 G C 1.751 176.684 174.900 0.055 0.000 1.168 32 G CA 1.537 46.669 45.100 0.054 0.000 0.771 32 G HN 0.927 nan 8.290 nan 0.000 0.551 33 A N 0.240 123.118 122.820 0.097 0.000 1.902 33 A HA 0.128 4.448 4.320 0.001 0.000 0.217 33 A C 2.380 179.983 177.584 0.031 0.000 1.181 33 A CA 1.291 53.377 52.037 0.082 0.000 0.623 33 A CB -0.407 18.724 19.000 0.219 0.000 0.818 33 A HN 0.362 nan 8.150 nan 0.000 0.443 34 L N -0.584 120.692 121.223 0.088 0.000 2.156 34 L HA -0.157 4.183 4.340 0.001 0.000 0.208 34 L C 2.455 179.334 176.870 0.015 0.000 1.095 34 L CA 1.558 56.423 54.840 0.042 0.000 0.770 34 L CB -0.429 41.690 42.059 0.100 0.000 0.914 34 L HN 0.535 nan 8.230 nan 0.000 0.439 35 E N -0.099 120.116 120.200 0.026 0.000 2.118 35 E HA -0.238 4.113 4.350 0.001 0.000 0.195 35 E C 2.161 178.759 176.600 -0.002 0.000 0.992 35 E CA 1.192 57.605 56.400 0.022 0.000 0.804 35 E CB -0.131 29.591 29.700 0.037 0.000 0.741 35 E HN 0.573 nan 8.360 nan 0.000 0.458 36 A N 1.247 124.043 122.820 -0.040 0.000 1.898 36 A HA -0.204 4.117 4.320 0.001 0.000 0.216 36 A C 2.122 179.635 177.584 -0.119 0.000 1.181 36 A CA 1.116 53.092 52.037 -0.102 0.000 0.620 36 A CB -0.244 18.617 19.000 -0.233 0.000 0.819 36 A HN 0.087 nan 8.150 nan 0.000 0.442 37 Q N -0.448 119.284 119.800 -0.114 0.000 2.167 37 Q HA -0.052 4.288 4.340 0.001 0.000 0.202 37 Q C 2.108 178.083 176.000 -0.041 0.000 0.970 37 Q CA 0.847 56.593 55.803 -0.094 0.000 0.855 37 Q CB -0.502 28.186 28.738 -0.082 0.000 0.911 37 Q HN 0.712 nan 8.270 nan 0.000 0.438 38 L N 0.629 121.840 121.223 -0.019 0.000 2.027 38 L HA -0.159 4.181 4.340 0.001 0.000 0.206 38 L C 2.447 179.324 176.870 0.011 0.000 1.074 38 L CA 1.241 56.083 54.840 0.005 0.000 0.745 38 L CB -0.181 41.890 42.059 0.020 0.000 0.898 38 L HN 0.135 nan 8.230 nan 0.000 0.433 39 K N 0.149 120.556 120.400 0.012 0.000 2.057 39 K HA -0.190 4.131 4.320 0.001 0.000 0.207 39 K C 2.056 178.674 176.600 0.030 0.000 1.049 39 K CA 1.298 57.602 56.287 0.028 0.000 0.931 39 K CB -0.307 32.218 32.500 0.041 0.000 0.714 39 K HN 0.189 nan 8.250 nan 0.000 0.440 40 L N 1.252 122.482 121.223 0.012 0.000 2.141 40 L HA -0.122 4.219 4.340 0.001 0.000 0.209 40 L C 2.534 179.415 176.870 0.019 0.000 1.094 40 L CA 2.234 57.086 54.840 0.020 0.000 0.763 40 L CB -0.736 41.312 42.059 -0.018 0.000 0.908 40 L HN 0.194 nan 8.230 nan 0.000 0.437 41 K N -1.561 118.845 120.400 0.009 0.000 2.367 41 K HA 0.193 4.513 4.320 0.001 0.000 0.194 41 K C 1.624 178.234 176.600 0.017 0.000 1.027 41 K CA 1.001 57.295 56.287 0.012 0.000 1.075 41 K CB -0.547 31.956 32.500 0.005 0.000 0.845 41 K HN 0.500 nan 8.250 nan 0.000 0.529 42 T N -6.522 108.045 114.554 0.022 0.000 3.080 42 T HA 0.345 4.696 4.350 0.001 0.000 0.280 42 T C 1.742 176.459 174.700 0.028 0.000 0.926 42 T CA 1.242 63.356 62.100 0.024 0.000 0.883 42 T CB 0.407 69.290 68.868 0.025 0.000 1.194 42 T HN 1.273 nan 8.240 nan 0.000 0.541 43 G N 1.179 109.998 108.800 0.032 0.000 2.184 43 G HA2 0.019 3.979 3.960 0.001 0.000 0.264 43 G HA3 0.019 3.979 3.960 0.001 0.000 0.264 43 G C 0.217 175.140 174.900 0.037 0.000 0.975 43 G CA 0.596 45.717 45.100 0.036 0.000 0.642 43 G HN 1.205 nan 8.290 nan 0.000 0.536 44 K N -0.364 120.058 120.400 0.036 0.000 2.206 44 K HA 0.873 5.193 4.320 0.001 0.000 0.264 44 K C -0.462 176.163 176.600 0.042 0.000 0.967 44 K CA -0.399 55.911 56.287 0.039 0.000 0.844 44 K CB 1.838 34.360 32.500 0.038 0.000 1.099 44 K HN 1.166 nan 8.250 nan 0.000 0.441 45 L N 3.040 124.291 121.223 0.046 0.000 2.265 45 L HA 0.687 5.027 4.340 0.001 0.000 0.289 45 L C -0.330 176.571 176.870 0.051 0.000 1.033 45 L CA -0.719 54.151 54.840 0.050 0.000 0.814 45 L CB 1.466 43.559 42.059 0.056 0.000 1.203 45 L HN 0.657 nan 8.230 nan 0.000 0.423 46 V N 1.619 121.564 119.914 0.051 0.000 2.760 46 V HA 0.638 4.758 4.120 0.001 0.000 0.309 46 V C -0.098 176.030 176.094 0.056 0.000 1.077 46 V CA -0.542 61.791 62.300 0.055 0.000 0.910 46 V CB 1.741 33.599 31.823 0.058 0.000 1.008 46 V HN 0.705 nan 8.190 nan 0.000 0.424 47 S N 5.487 121.222 115.700 0.058 0.000 2.516 47 S HA 0.513 4.983 4.470 0.001 0.000 0.282 47 S C 0.004 174.636 174.600 0.053 0.000 1.286 47 S CA -0.257 57.978 58.200 0.058 0.000 1.066 47 S CB -0.012 63.227 63.200 0.065 0.000 0.884 47 S HN 0.654 nan 8.310 nan 0.000 0.491 48 L N 2.312 123.558 121.223 0.039 0.000 2.421 48 L HA 0.348 4.688 4.340 0.001 0.000 0.263 48 L C 0.922 177.781 176.870 -0.018 0.000 1.122 48 L CA -0.551 54.306 54.840 0.027 0.000 0.804 48 L CB 0.959 43.033 42.059 0.027 0.000 1.150 48 L HN 0.491 nan 8.230 nan 0.000 0.457 49 S N 0.834 116.517 115.700 -0.027 0.000 2.429 49 S HA 0.227 4.698 4.470 0.001 0.000 0.292 49 S C 0.912 175.353 174.600 -0.265 0.000 1.183 49 S CA -0.117 58.014 58.200 -0.116 0.000 1.088 49 S CB 0.791 63.920 63.200 -0.117 0.000 1.018 49 S HN 0.681 nan 8.310 nan 0.000 0.511 50 A N 4.579 127.183 122.820 -0.360 0.000 1.968 50 A HA -0.020 4.301 4.320 0.001 0.000 0.217 50 A C 2.035 179.307 177.584 -0.519 0.000 1.169 50 A CA 1.182 52.842 52.037 -0.629 0.000 0.638 50 A CB -0.632 17.621 19.000 -1.245 0.000 0.812 50 A HN 0.757 nan 8.150 nan 0.000 0.446 51 Q N 0.699 120.298 119.800 -0.335 0.000 2.124 51 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 51 Q C 1.760 177.386 176.000 -0.623 0.000 0.977 51 Q CA 2.150 57.760 55.803 -0.322 0.000 0.850 51 Q CB -0.685 27.940 28.738 -0.188 0.000 0.901 51 Q HN 0.814 nan 8.270 nan 0.000 0.429 52 N N -1.269 116.885 118.700 -0.909 0.000 2.104 52 N HA -0.155 4.585 4.740 0.001 0.000 0.190 52 N C 1.534 176.809 175.510 -0.390 0.000 1.024 52 N CA 1.099 53.669 53.050 -0.800 0.000 0.853 52 N CB -0.044 38.187 38.487 -0.425 0.000 1.008 52 N HN 0.284 nan 8.380 nan 0.000 0.424 53 L N 0.052 121.041 121.223 -0.391 0.000 2.072 53 L HA -0.091 4.250 4.340 0.001 0.000 0.205 53 L C 2.318 179.045 176.870 -0.238 0.000 1.079 53 L CA 0.538 55.154 54.840 -0.374 0.000 0.752 53 L CB -0.376 41.408 42.059 -0.459 0.000 0.906 53 L HN 0.092 nan 8.230 nan 0.000 0.436 54 V N 0.121 119.865 119.914 -0.283 0.000 2.332 54 V HA -0.296 3.824 4.120 0.001 0.000 0.248 54 V C 1.950 178.040 176.094 -0.007 0.000 1.055 54 V CA 2.005 64.264 62.300 -0.067 0.000 1.038 54 V CB -0.470 31.285 31.823 -0.114 0.000 0.651 54 V HN 0.476 nan 8.190 nan 0.000 0.450 55 D N -1.172 119.189 120.400 -0.065 0.000 2.271 55 D HA 0.015 4.655 4.640 0.001 0.000 0.206 55 D C 0.723 177.017 176.300 -0.010 0.000 0.967 55 D CA 0.610 54.615 54.000 0.010 0.000 0.867 55 D CB -0.086 40.784 40.800 0.116 0.000 0.960 55 D HN 0.434 nan 8.370 nan 0.000 0.509 56 c N 1.089 119.609 118.600 -0.133 0.000 2.206 56 c HA 0.634 5.204 4.570 0.001 0.000 0.324 56 c C 1.283 175.091 174.090 -0.470 0.000 1.120 56 c CA -0.294 55.901 56.329 -0.223 0.000 1.546 56 c CB -0.097 42.309 42.510 -0.174 0.000 2.023 56 c HN 0.511 nan 8.230 nan 0.000 0.448 57 K N 1.096 121.412 120.400 -0.140 0.000 3.606 57 K HA -0.265 4.055 4.320 0.001 0.000 0.279 57 K C 0.329 176.589 176.600 -0.567 0.000 1.137 57 K CA 2.340 58.415 56.287 -0.353 0.000 1.058 57 K CB -2.684 29.544 32.500 -0.454 0.000 1.343 57 K HN 0.790 nan 8.250 nan 0.000 0.462 58 Y N 0.141 120.420 120.300 -0.035 0.000 2.612 58 Y HA 0.426 4.977 4.550 0.000 0.000 0.250 58 Y C 1.970 177.828 175.900 -0.069 0.000 1.175 58 Y CA 0.255 58.327 58.100 -0.047 0.000 1.205 58 Y CB 0.840 39.282 38.460 -0.032 0.000 1.201 58 Y HN 0.950 nan 8.280 nan 0.000 0.532 59 G N 0.752 109.556 108.800 0.007 0.000 2.168 59 G HA2 -0.303 3.657 3.960 0.001 0.000 0.257 59 G HA3 -0.303 3.657 3.960 0.001 0.000 0.257 59 G C -0.138 174.754 174.900 -0.014 0.000 0.997 59 G CA 0.119 45.234 45.100 0.026 0.000 0.708 59 G HN 0.303 nan 8.290 nan 0.000 0.520 60 N N -0.069 118.548 118.700 -0.137 0.000 2.443 60 N HA 0.517 5.257 4.740 0.001 0.000 0.295 60 N C 0.422 175.763 175.510 -0.282 0.000 1.076 60 N CA -0.346 52.451 53.050 -0.421 0.000 0.919 60 N CB 1.303 39.368 38.487 -0.704 0.000 1.176 60 N HN 0.278 nan 8.380 nan 0.000 0.487 61 K N 0.858 121.064 120.400 -0.324 0.000 3.010 61 K HA 0.289 4.610 4.320 0.001 0.000 0.211 61 K C 0.984 177.563 176.600 -0.035 0.000 1.146 61 K CA -0.464 55.735 56.287 -0.147 0.000 1.070 61 K CB 0.393 32.807 32.500 -0.143 0.000 0.908 61 K HN 0.799 nan 8.250 nan 0.000 0.463 62 G N 1.066 109.912 108.800 0.077 0.000 2.651 62 G HA2 -0.405 3.556 3.960 0.001 0.000 0.315 62 G HA3 -0.405 3.556 3.960 0.001 0.000 0.315 62 G C 1.114 176.191 174.900 0.296 0.000 1.258 62 G CA 0.537 45.782 45.100 0.241 0.000 1.002 62 G HN 0.440 nan 8.290 nan 0.000 0.551 63 c N 1.484 120.174 118.600 0.151 0.000 2.485 63 c HA 0.124 4.694 4.570 0.001 0.000 0.283 63 c C 2.017 176.165 174.090 0.095 0.000 1.478 63 c CA 0.919 57.322 56.329 0.124 0.000 1.741 63 c CB -1.393 41.145 42.510 0.048 0.000 1.675 63 c HN 0.547 nan 8.230 nan 0.000 0.573 64 N N 0.621 119.358 118.700 0.061 0.000 2.251 64 N HA 0.286 5.027 4.740 0.001 0.000 0.217 64 N C 0.635 176.113 175.510 -0.054 0.000 1.124 64 N CA 0.792 53.840 53.050 -0.004 0.000 0.843 64 N CB 0.637 39.103 38.487 -0.035 0.000 1.024 64 N HN 0.621 nan 8.380 nan 0.000 0.501 65 G N -1.128 107.661 108.800 -0.019 0.000 2.539 65 G HA2 0.308 4.269 3.960 0.001 0.000 0.686 65 G HA3 0.308 4.269 3.960 0.001 0.000 0.686 65 G C -0.491 173.928 174.900 -0.801 0.000 1.258 65 G CA -0.603 44.361 45.100 -0.227 0.000 0.846 65 G HN 0.454 nan 8.290 nan 0.000 0.647 66 G N -1.215 106.836 108.800 -1.250 0.000 2.489 66 G HA2 0.769 4.730 3.960 0.001 0.000 0.305 66 G HA3 0.769 4.730 3.960 0.001 0.000 0.305 66 G C -1.658 172.492 174.900 -1.248 0.000 1.311 66 G CA -0.546 43.519 45.100 -1.724 0.000 0.813 66 G HN 1.106 nan 8.290 nan 0.000 0.480 67 F N -0.116 119.458 119.950 -0.626 0.000 2.532 67 F HA 0.563 5.090 4.527 0.001 0.000 0.321 67 F C 1.308 176.997 175.800 -0.185 0.000 1.089 67 F CA -0.859 56.963 58.000 -0.297 0.000 0.926 67 F CB 2.407 41.237 39.000 -0.283 0.000 1.168 67 F HN 0.282 nan 8.300 nan 0.000 0.459 68 M N 0.403 120.005 119.600 0.004 0.000 2.200 68 M HA -0.095 4.385 4.480 0.001 0.000 0.265 68 M C 2.270 178.174 176.300 -0.660 0.000 1.066 68 M CA 1.795 56.925 55.300 -0.283 0.000 1.127 68 M CB -0.751 31.700 32.600 -0.248 0.000 1.379 68 M HN 0.792 nan 8.290 nan 0.000 0.420 69 T N -2.571 111.779 114.554 -0.340 0.000 2.777 69 T HA -0.124 4.227 4.350 0.001 0.000 0.266 69 T C 1.867 176.295 174.700 -0.454 0.000 1.040 69 T CA 1.791 63.643 62.100 -0.413 0.000 1.141 69 T CB -1.238 67.449 68.868 -0.302 0.000 0.868 69 T HN 0.513 nan 8.240 nan 0.000 0.444 70 T N -0.157 114.259 114.554 -0.231 0.000 2.995 70 T HA 0.334 4.685 4.350 0.001 0.000 0.269 70 T C 2.233 176.860 174.700 -0.121 0.000 1.091 70 T CA 0.758 62.806 62.100 -0.085 0.000 1.128 70 T CB -0.624 68.269 68.868 0.043 0.000 0.891 70 T HN 0.521 nan 8.240 nan 0.000 0.492 71 A N 1.163 123.875 122.820 -0.180 0.000 1.898 71 A HA 0.181 4.501 4.320 0.001 0.000 0.216 71 A C 1.898 179.428 177.584 -0.089 0.000 1.181 71 A CA 0.958 52.927 52.037 -0.114 0.000 0.620 71 A CB -0.949 17.988 19.000 -0.106 0.000 0.819 71 A HN 0.461 nan 8.150 nan 0.000 0.442 72 F N -0.111 119.782 119.950 -0.096 0.000 2.134 72 F HA -0.132 4.395 4.527 0.001 0.000 0.299 72 F C 2.504 178.285 175.800 -0.032 0.000 1.097 72 F CA 1.465 59.416 58.000 -0.082 0.000 1.264 72 F CB -1.035 37.864 39.000 -0.167 0.000 1.001 72 F HN 0.270 nan 8.300 nan 0.000 0.479 73 Q N -0.298 119.565 119.800 0.105 0.000 2.124 73 Q HA -0.254 4.086 4.340 0.001 0.000 0.202 73 Q C 2.134 178.154 176.000 0.034 0.000 0.977 73 Q CA 1.721 57.644 55.803 0.200 0.000 0.850 73 Q CB -0.898 28.003 28.738 0.272 0.000 0.901 73 Q HN 0.557 nan 8.270 nan 0.000 0.429 74 Y N -0.154 119.893 120.300 -0.422 0.000 2.200 74 Y HA -0.122 4.429 4.550 0.001 0.000 0.290 74 Y C 1.669 177.421 175.900 -0.248 0.000 1.137 74 Y CA 1.698 59.393 58.100 -0.675 0.000 1.163 74 Y CB -0.246 37.621 38.460 -0.987 0.000 0.988 74 Y HN 0.150 nan 8.280 nan 0.000 0.518 75 I N 0.085 120.461 120.570 -0.322 0.000 2.361 75 I HA -0.312 3.858 4.170 0.001 0.000 0.251 75 I C 2.231 178.202 176.117 -0.243 0.000 1.133 75 I CA 1.486 62.588 61.300 -0.330 0.000 1.413 75 I CB -0.384 37.609 38.000 -0.011 0.000 1.073 75 I HN 0.293 nan 8.210 nan 0.000 0.424 76 I N 0.580 121.089 120.570 -0.102 0.000 2.233 76 I HA -0.236 3.935 4.170 0.001 0.000 0.243 76 I C 1.133 177.201 176.117 -0.082 0.000 1.093 76 I CA 1.162 62.437 61.300 -0.041 0.000 1.380 76 I CB -0.441 37.594 38.000 0.058 0.000 1.067 76 I HN 0.144 nan 8.210 nan 0.000 0.413 77 D N 1.821 122.169 120.400 -0.086 0.000 2.403 77 D HA -0.043 4.597 4.640 0.001 0.000 0.260 77 D C 0.333 176.539 176.300 -0.157 0.000 1.243 77 D CA 0.441 54.409 54.000 -0.052 0.000 0.918 77 D CB -0.272 40.578 40.800 0.084 0.000 0.939 77 D HN 0.376 nan 8.370 nan 0.000 0.507 78 K N -2.611 117.655 120.400 -0.222 0.000 3.477 78 K HA 0.486 4.807 4.320 0.001 0.000 0.127 78 K C 0.020 176.581 176.600 -0.065 0.000 0.937 78 K CA -0.462 55.764 56.287 -0.101 0.000 0.929 78 K CB -0.398 32.078 32.500 -0.040 0.000 0.648 78 K HN 0.314 nan 8.250 nan 0.000 0.373 79 G N 0.118 108.839 108.800 -0.132 0.000 2.350 79 G HA2 0.423 4.384 3.960 0.001 0.000 0.304 79 G HA3 0.423 4.384 3.960 0.001 0.000 0.304 79 G C -1.877 173.009 174.900 -0.023 0.000 1.421 79 G CA -0.324 44.777 45.100 0.001 0.000 0.934 79 G HN 0.878 nan 8.290 nan 0.000 0.632 80 I N 0.386 121.066 120.570 0.183 0.000 2.692 80 I HA 0.396 4.567 4.170 0.001 0.000 0.293 80 I C -1.106 175.208 176.117 0.327 0.000 1.200 80 I CA -0.944 60.508 61.300 0.253 0.000 1.036 80 I CB 1.944 40.022 38.000 0.131 0.000 1.258 80 I HN 0.538 nan 8.210 nan 0.000 0.421 81 D N 4.330 124.973 120.400 0.405 0.000 2.371 81 D HA 0.223 4.863 4.640 0.001 0.000 0.242 81 D C 0.039 176.454 176.300 0.191 0.000 1.218 81 D CA 0.115 54.294 54.000 0.299 0.000 0.945 81 D CB 1.272 42.289 40.800 0.362 0.000 1.137 81 D HN 0.566 nan 8.370 nan 0.000 0.464 82 S N -0.708 115.092 115.700 0.165 0.000 2.632 82 S HA 0.059 4.530 4.470 0.001 0.000 0.267 82 S C 0.836 175.497 174.600 0.102 0.000 1.276 82 S CA -0.580 57.688 58.200 0.114 0.000 0.998 82 S CB 1.499 64.763 63.200 0.106 0.000 0.953 82 S HN 0.415 nan 8.310 nan 0.000 0.547 83 D N 1.535 121.980 120.400 0.076 0.000 2.144 83 D HA -0.076 4.565 4.640 0.001 0.000 0.199 83 D C 2.004 178.355 176.300 0.085 0.000 0.984 83 D CA 1.629 55.675 54.000 0.077 0.000 0.834 83 D CB -0.439 40.404 40.800 0.072 0.000 0.955 83 D HN 0.693 nan 8.370 nan 0.000 0.465 84 A N 0.041 122.898 122.820 0.062 0.000 1.902 84 A HA -0.157 4.164 4.320 0.001 0.000 0.217 84 A C 2.327 179.902 177.584 -0.016 0.000 1.181 84 A CA 2.331 54.387 52.037 0.032 0.000 0.623 84 A CB -0.941 18.074 19.000 0.026 0.000 0.818 84 A HN 0.385 nan 8.150 nan 0.000 0.443 85 S N -3.328 112.345 115.700 -0.044 0.000 2.489 85 S HA 0.018 4.488 4.470 0.001 0.000 0.228 85 S C 0.407 174.959 174.600 -0.081 0.000 0.995 85 S CA 0.767 58.841 58.200 -0.211 0.000 0.934 85 S CB -0.185 62.822 63.200 -0.322 0.000 0.771 85 S HN 0.516 nan 8.310 nan 0.000 0.522 86 Y N 3.055 123.312 120.300 -0.073 0.000 2.544 86 Y HA 0.460 5.010 4.550 0.000 0.000 0.347 86 Y C -2.886 173.020 175.900 0.009 0.000 1.089 86 Y CA -3.471 54.613 58.100 -0.027 0.000 1.230 86 Y CB 0.959 39.430 38.460 0.018 0.000 1.101 86 Y HN 0.100 nan 8.280 nan 0.000 0.641 87 P HA -0.036 nan 4.420 nan 0.000 0.270 87 P C -0.752 176.673 177.300 0.208 0.000 1.223 87 P CA 0.072 63.281 63.100 0.181 0.000 0.785 87 P CB 1.162 32.930 31.700 0.113 0.000 0.923 88 Y N 1.088 121.426 120.300 0.062 0.000 2.436 88 Y HA 0.336 4.887 4.550 0.000 0.000 0.343 88 Y C 1.455 177.387 175.900 0.053 0.000 1.008 88 Y CA 0.376 58.500 58.100 0.041 0.000 1.241 88 Y CB 0.168 38.685 38.460 0.096 0.000 1.153 88 Y HN 0.453 nan 8.280 nan 0.000 0.521 89 K N 4.371 124.512 120.400 -0.432 0.000 2.353 89 K HA 0.568 4.888 4.320 0.001 0.000 0.195 89 K C 0.904 177.183 176.600 -0.535 0.000 1.031 89 K CA 0.356 56.438 56.287 -0.341 0.000 1.079 89 K CB -0.610 31.793 32.500 -0.161 0.000 0.857 89 K HN 1.524 nan 8.250 nan 0.000 0.535 90 A N 0.455 122.593 122.820 -1.138 0.000 2.800 90 A HA -0.048 4.272 4.320 0.001 0.000 0.292 90 A C 0.297 177.686 177.584 -0.325 0.000 1.474 90 A CA 1.365 52.921 52.037 -0.802 0.000 0.744 90 A CB -2.626 16.122 19.000 -0.418 0.000 1.044 90 A HN 1.513 nan 8.150 nan 0.000 0.489 91 M N -2.406 117.034 119.600 -0.267 0.000 2.605 91 M HA 0.543 5.024 4.480 0.001 0.000 0.281 91 M C -1.558 174.690 176.300 -0.085 0.000 1.166 91 M CA -0.946 54.277 55.300 -0.128 0.000 0.875 91 M CB 0.960 33.498 32.600 -0.104 0.000 1.732 91 M HN 0.071 nan 8.290 nan 0.000 0.504 92 D N 2.905 123.282 120.400 -0.039 0.000 2.390 92 D HA 0.310 4.951 4.640 0.001 0.000 0.249 92 D C -0.632 175.665 176.300 -0.005 0.000 1.144 92 D CA 0.447 54.440 54.000 -0.011 0.000 0.880 92 D CB 1.104 41.905 40.800 0.002 0.000 1.182 92 D HN 0.552 nan 8.370 nan 0.000 0.451 93 Q N 0.206 120.016 119.800 0.017 0.000 2.587 93 Q HA 0.555 4.896 4.340 0.001 0.000 0.293 93 Q C -0.073 175.958 176.000 0.053 0.000 1.083 93 Q CA -1.063 54.760 55.803 0.033 0.000 0.792 93 Q CB 1.065 29.836 28.738 0.054 0.000 1.484 93 Q HN 0.392 nan 8.270 nan 0.000 0.446 94 K N 0.241 120.671 120.400 0.050 0.000 2.326 94 K HA 0.220 4.541 4.320 0.001 0.000 0.275 94 K C -0.066 176.595 176.600 0.101 0.000 1.018 94 K CA -0.369 55.953 56.287 0.059 0.000 0.962 94 K CB 0.401 32.925 32.500 0.040 0.000 0.953 94 K HN 0.715 nan 8.250 nan 0.000 0.475 95 c N 2.756 121.428 118.600 0.120 0.000 2.592 95 c HA 0.153 4.724 4.570 0.001 0.000 0.408 95 c C 0.573 174.773 174.090 0.184 0.000 1.436 95 c CA 0.339 56.784 56.329 0.193 0.000 1.595 95 c CB -1.450 41.167 42.510 0.179 0.000 2.487 95 c HN 0.835 nan 8.230 nan 0.000 0.610 96 Q N 4.082 124.008 119.800 0.211 0.000 2.182 96 Q HA 0.145 4.486 4.340 0.001 0.000 0.305 96 Q C -0.704 175.290 176.000 -0.011 0.000 0.880 96 Q CA -0.303 55.475 55.803 -0.041 0.000 1.131 96 Q CB 0.403 28.931 28.738 -0.350 0.000 1.237 96 Q HN 0.882 nan 8.270 nan 0.000 0.447 97 Y N 1.803 122.227 120.300 0.206 0.000 2.610 97 Y HA 0.031 4.581 4.550 0.000 0.000 0.332 97 Y C -0.294 175.695 175.900 0.148 0.000 1.201 97 Y CA 0.303 58.567 58.100 0.272 0.000 1.465 97 Y CB 0.576 39.214 38.460 0.296 0.000 1.283 97 Y HN 0.051 nan 8.280 nan 0.000 0.563 98 D N 3.879 123.891 120.400 -0.647 0.000 2.473 98 D HA 0.101 4.741 4.640 0.001 0.000 0.253 98 D C 0.507 176.388 176.300 -0.698 0.000 1.233 98 D CA 0.067 53.790 54.000 -0.463 0.000 0.908 98 D CB 1.404 42.166 40.800 -0.063 0.000 1.170 98 D HN 0.687 nan 8.370 nan 0.000 0.558 99 S N 2.277 117.607 115.700 -0.618 0.000 2.469 99 S HA -0.148 4.323 4.470 0.001 0.000 0.238 99 S C 1.852 176.343 174.600 -0.182 0.000 0.998 99 S CA 0.886 58.907 58.200 -0.298 0.000 0.957 99 S CB -0.058 63.144 63.200 0.003 0.000 0.764 99 S HN 0.420 nan 8.310 nan 0.000 0.514 100 A N 0.212 122.884 122.820 -0.247 0.000 2.067 100 A HA 0.139 4.459 4.320 0.001 0.000 0.219 100 A C 1.193 178.480 177.584 -0.496 0.000 1.158 100 A CA 0.710 52.525 52.037 -0.370 0.000 0.661 100 A CB -0.629 18.073 19.000 -0.497 0.000 0.801 100 A HN 0.665 nan 8.150 nan 0.000 0.452 101 Y N -0.536 119.708 120.300 -0.094 0.000 2.720 101 Y HA 0.283 4.834 4.550 0.002 0.000 0.277 101 Y C 0.782 176.681 175.900 -0.001 0.000 1.144 101 Y CA -0.754 57.322 58.100 -0.041 0.000 1.221 101 Y CB -0.090 38.347 38.460 -0.037 0.000 1.163 101 Y HN 0.199 nan 8.280 nan 0.000 0.537 102 R N 1.731 122.283 120.500 0.087 0.000 2.522 102 R HA 0.443 4.783 4.340 0.001 0.000 0.284 102 R C -0.163 176.214 176.300 0.128 0.000 1.032 102 R CA 0.305 56.493 56.100 0.148 0.000 1.049 102 R CB 0.350 30.737 30.300 0.144 0.000 0.956 102 R HN 0.316 nan 8.270 nan 0.000 0.422 106 T N -2.506 112.069 114.554 0.036 0.000 2.831 106 T HA 0.776 5.127 4.350 0.001 0.000 0.287 106 T C -0.617 174.088 174.700 0.009 0.000 1.070 106 T CA -0.332 61.779 62.100 0.018 0.000 1.010 106 T CB 1.283 70.159 68.868 0.013 0.000 1.264 106 T HN 2.274 nan 8.240 nan 0.000 0.532 107 C N 0.162 119.461 119.300 -0.002 0.000 2.701 107 C HA 0.842 5.302 4.460 0.001 0.000 0.336 107 C C 1.299 176.286 174.990 -0.006 0.000 1.123 107 C CA 0.347 59.364 59.018 -0.003 0.000 1.326 107 C CB 0.467 28.221 27.740 0.024 0.000 1.833 107 C HN 1.308 nan 8.230 nan 0.000 0.473 108 R N 3.631 124.121 120.500 -0.018 0.000 2.128 108 R HA 0.469 4.810 4.340 0.001 0.000 0.211 108 R C 0.787 177.063 176.300 -0.040 0.000 1.067 108 R CA 1.664 57.749 56.100 -0.025 0.000 1.010 108 R CB -0.192 30.091 30.300 -0.027 0.000 0.922 108 R HN 0.900 nan 8.270 nan 0.000 0.457 109 K N -2.669 117.697 120.400 -0.056 0.000 2.680 109 K HA 0.470 4.790 4.320 0.001 0.000 0.295 109 K C -1.688 174.840 176.600 -0.119 0.000 1.052 109 K CA -0.674 55.537 56.287 -0.127 0.000 0.863 109 K CB 0.869 33.251 32.500 -0.197 0.000 1.549 109 K HN 0.340 nan 8.250 nan 0.000 0.391 110 Y N -1.961 118.243 120.300 -0.160 0.000 2.588 110 Y HA 0.694 5.245 4.550 0.001 0.000 0.343 110 Y C -1.301 174.427 175.900 -0.286 0.000 1.065 110 Y CA -0.953 56.977 58.100 -0.283 0.000 1.038 110 Y CB 2.208 40.548 38.460 -0.201 0.000 1.297 110 Y HN 0.552 nan 8.280 nan 0.000 0.467 111 T N 2.011 116.361 114.554 -0.340 0.000 2.841 111 T HA 0.387 4.738 4.350 0.001 0.000 0.283 111 T C -1.109 173.480 174.700 -0.185 0.000 1.000 111 T CA -0.804 61.071 62.100 -0.374 0.000 0.977 111 T CB 1.317 69.777 68.868 -0.679 0.000 0.979 111 T HN 0.661 nan 8.240 nan 0.000 0.446 112 E N 2.152 122.346 120.200 -0.009 0.000 2.151 112 E HA 0.425 4.775 4.350 0.001 0.000 0.275 112 E C -0.831 175.804 176.600 0.058 0.000 0.936 112 E CA -0.835 55.613 56.400 0.080 0.000 0.777 112 E CB 1.129 30.921 29.700 0.154 0.000 1.108 112 E HN 0.195 nan 8.360 nan 0.000 0.401 113 L N 4.590 125.859 121.223 0.077 0.000 2.399 113 L HA 0.327 4.668 4.340 0.001 0.000 0.266 113 L C -1.935 174.975 176.870 0.066 0.000 1.114 113 L CA -2.157 52.727 54.840 0.074 0.000 0.804 113 L CB -0.247 41.861 42.059 0.082 0.000 1.146 113 L HN 0.425 nan 8.230 nan 0.000 0.451 114 P HA -0.051 nan 4.420 nan 0.000 0.268 114 P C -0.812 176.512 177.300 0.041 0.000 1.205 114 P CA -0.244 62.897 63.100 0.068 0.000 0.771 114 P CB 0.176 31.914 31.700 0.064 0.000 0.858 115 Y N 2.213 122.467 120.300 -0.076 0.000 2.717 115 Y HA 0.202 4.752 4.550 0.001 0.000 0.330 115 Y C 1.799 177.628 175.900 -0.118 0.000 1.217 115 Y CA 1.888 59.882 58.100 -0.175 0.000 1.506 115 Y CB -0.319 38.012 38.460 -0.216 0.000 1.268 115 Y HN 0.853 nan 8.280 nan 0.000 0.561 116 G N 4.761 113.273 108.800 -0.480 0.000 2.196 116 G HA2 -0.315 3.646 3.960 0.001 0.000 0.268 116 G HA3 -0.315 3.646 3.960 0.001 0.000 0.268 116 G C 0.392 175.264 174.900 -0.047 0.000 0.975 116 G CA 0.202 45.172 45.100 -0.217 0.000 0.648 116 G HN 0.554 nan 8.290 nan 0.000 0.538 117 R N 0.877 121.360 120.500 -0.028 0.000 2.612 117 R HA 0.257 4.598 4.340 0.001 0.000 0.273 117 R C 1.270 177.596 176.300 0.043 0.000 1.376 117 R CA -0.079 56.036 56.100 0.025 0.000 1.171 117 R CB 0.063 30.385 30.300 0.037 0.000 1.151 117 R HN 0.619 nan 8.270 nan 0.000 0.560 118 E N 0.992 121.246 120.200 0.091 0.000 2.268 118 E HA -0.182 4.168 4.350 0.001 0.000 0.195 118 E C 0.948 177.686 176.600 0.229 0.000 0.995 118 E CA 1.222 57.755 56.400 0.221 0.000 0.836 118 E CB 0.333 30.235 29.700 0.336 0.000 0.763 118 E HN 0.549 nan 8.360 nan 0.000 0.491 119 D N 0.464 120.933 120.400 0.115 0.000 2.123 119 D HA -0.113 4.528 4.640 0.001 0.000 0.200 119 D C 2.000 178.348 176.300 0.079 0.000 0.976 119 D CA 0.687 54.728 54.000 0.068 0.000 0.831 119 D CB -0.429 40.392 40.800 0.035 0.000 0.974 119 D HN 0.070 nan 8.370 nan 0.000 0.469 120 V N 0.874 120.835 119.914 0.078 0.000 2.515 120 V HA -0.168 3.952 4.120 0.001 0.000 0.250 120 V C 2.588 178.742 176.094 0.100 0.000 1.058 120 V CA 1.007 63.355 62.300 0.080 0.000 1.064 120 V CB -0.573 31.292 31.823 0.070 0.000 0.675 120 V HN 0.122 nan 8.190 nan 0.000 0.461 121 L N 0.653 121.934 121.223 0.096 0.000 2.046 121 L HA -0.155 4.185 4.340 0.001 0.000 0.208 121 L C 2.431 179.414 176.870 0.188 0.000 1.077 121 L CA 2.212 57.090 54.840 0.063 0.000 0.747 121 L CB -0.788 41.192 42.059 -0.131 0.000 0.896 121 L HN 0.265 nan 8.230 nan 0.000 0.432 122 K N -0.364 120.225 120.400 0.315 0.000 2.044 122 K HA -0.300 4.021 4.320 0.001 0.000 0.210 122 K C 2.169 178.875 176.600 0.176 0.000 1.049 122 K CA 2.106 58.524 56.287 0.219 0.000 0.927 122 K CB -0.284 32.148 32.500 -0.113 0.000 0.713 122 K HN 0.572 nan 8.250 nan 0.000 0.443 123 E N -0.258 120.017 120.200 0.125 0.000 2.077 123 E HA -0.204 4.146 4.350 0.001 0.000 0.193 123 E C 1.773 178.456 176.600 0.139 0.000 0.989 123 E CA 1.135 57.609 56.400 0.123 0.000 0.800 123 E CB -0.154 29.599 29.700 0.088 0.000 0.746 123 E HN 0.453 nan 8.360 nan 0.000 0.452 124 A N 0.395 123.288 122.820 0.121 0.000 1.902 124 A HA -0.127 4.193 4.320 0.001 0.000 0.217 124 A C 2.393 180.007 177.584 0.050 0.000 1.181 124 A CA 1.437 53.495 52.037 0.034 0.000 0.623 124 A CB -0.605 18.432 19.000 0.060 0.000 0.818 124 A HN 0.230 nan 8.150 nan 0.000 0.443 125 V N -0.204 119.839 119.914 0.216 0.000 2.343 125 V HA -0.192 3.929 4.120 0.001 0.000 0.247 125 V C 2.762 179.191 176.094 0.558 0.000 1.051 125 V CA 1.731 64.262 62.300 0.385 0.000 1.036 125 V CB -1.067 31.102 31.823 0.575 0.000 0.654 125 V HN 0.578 nan 8.190 nan 0.000 0.451 126 A N -0.524 122.573 122.820 0.461 0.000 2.255 126 A HA -0.040 4.281 4.320 0.001 0.000 0.206 126 A C 1.937 179.708 177.584 0.312 0.000 1.193 126 A CA 0.391 52.639 52.037 0.352 0.000 0.794 126 A CB -0.407 18.785 19.000 0.319 0.000 0.794 126 A HN 0.405 nan 8.150 nan 0.000 0.481 127 K N -0.424 119.959 120.400 -0.028 0.000 2.285 127 K HA -0.264 4.057 4.320 0.001 0.000 0.214 127 K C 1.151 177.511 176.600 -0.400 0.000 1.015 127 K CA 1.745 57.874 56.287 -0.264 0.000 0.930 127 K CB -1.131 30.955 32.500 -0.689 0.000 0.887 127 K HN 1.180 nan 8.250 nan 0.000 0.486 128 G N -1.104 107.427 108.800 -0.448 0.000 2.340 128 G HA2 0.071 4.031 3.960 0.001 0.000 0.282 128 G HA3 0.071 4.031 3.960 0.001 0.000 0.282 128 G C -3.098 171.393 174.900 -0.683 0.000 1.312 128 G CA -0.883 43.565 45.100 -1.086 0.000 0.942 128 G HN -0.103 nan 8.290 nan 0.000 0.495 129 P HA 0.408 nan 4.420 nan 0.000 0.266 129 P C -0.288 176.952 177.300 -0.100 0.000 1.195 129 P CA -0.104 62.854 63.100 -0.237 0.000 0.768 129 P CB 1.110 32.706 31.700 -0.173 0.000 0.838 130 V N 3.026 122.947 119.914 0.012 0.000 2.604 130 V HA 0.261 4.382 4.120 0.001 0.000 0.305 130 V C 0.169 176.316 176.094 0.088 0.000 1.043 130 V CA -0.492 61.858 62.300 0.082 0.000 0.888 130 V CB 2.011 33.884 31.823 0.084 0.000 0.995 130 V HN 0.417 nan 8.190 nan 0.000 0.429 131 S N 3.364 119.159 115.700 0.159 0.000 2.528 131 S HA 0.598 5.069 4.470 0.001 0.000 0.277 131 S C -0.167 174.476 174.600 0.072 0.000 1.297 131 S CA -0.420 57.854 58.200 0.123 0.000 1.052 131 S CB 1.070 64.392 63.200 0.204 0.000 0.917 131 S HN 0.912 nan 8.310 nan 0.000 0.492 132 V N 0.473 120.390 119.914 0.005 0.000 3.114 132 V HA 1.019 5.139 4.120 0.001 0.000 0.308 132 V C -0.019 176.057 176.094 -0.030 0.000 1.168 132 V CA -1.019 61.272 62.300 -0.015 0.000 1.015 132 V CB 1.639 33.407 31.823 -0.092 0.000 1.050 132 V HN 0.818 nan 8.190 nan 0.000 0.433 133 G N 0.585 109.393 108.800 0.015 0.000 2.388 133 G HA2 0.778 4.738 3.960 0.001 0.000 0.330 133 G HA3 0.778 4.738 3.960 0.001 0.000 0.330 133 G C -0.634 174.267 174.900 0.000 0.000 1.142 133 G CA -0.251 44.859 45.100 0.018 0.000 0.908 133 G HN 1.925 nan 8.290 nan 0.000 0.473 134 V N -0.872 119.031 119.914 -0.018 0.000 3.130 134 V HA 0.695 4.815 4.120 0.001 0.000 0.310 134 V C -1.147 174.945 176.094 -0.003 0.000 1.158 134 V CA -1.302 60.992 62.300 -0.010 0.000 1.029 134 V CB 2.253 34.072 31.823 -0.006 0.000 1.057 134 V HN 0.576 nan 8.190 nan 0.000 0.436 135 D N 2.324 122.728 120.400 0.006 0.000 2.393 135 D HA 0.592 5.232 4.640 0.001 0.000 0.232 135 D C 0.414 176.699 176.300 -0.024 0.000 1.192 135 D CA 0.308 54.326 54.000 0.031 0.000 0.882 135 D CB 1.153 42.005 40.800 0.086 0.000 1.038 135 D HN 1.052 nan 8.370 nan 0.000 0.499 136 A N 4.625 127.348 122.820 -0.161 0.000 2.793 136 A HA 0.202 4.522 4.320 0.001 0.000 0.301 136 A C 1.364 178.866 177.584 -0.136 0.000 1.172 136 A CA -0.475 51.269 52.037 -0.488 0.000 0.973 136 A CB 0.004 18.401 19.000 -1.005 0.000 1.164 136 A HN 0.552 nan 8.150 nan 0.000 0.542 137 R N -0.228 120.248 120.500 -0.041 0.000 2.297 137 R HA 0.078 4.418 4.340 0.001 0.000 0.197 137 R C -0.515 175.634 176.300 -0.252 0.000 0.943 137 R CA 0.344 56.388 56.100 -0.094 0.000 1.038 137 R CB -0.034 30.133 30.300 -0.221 0.000 0.957 137 R HN 0.637 nan 8.270 nan 0.000 0.484 138 H N -0.267 118.721 119.070 -0.136 0.000 2.473 138 H HA 0.165 4.721 4.556 0.001 0.000 0.327 138 H C -1.790 173.212 175.328 -0.544 0.000 1.105 138 H CA -2.446 53.507 56.048 -0.158 0.000 1.280 138 H CB 1.014 30.772 29.762 -0.006 0.000 1.450 138 H HN -0.237 nan 8.280 nan 0.000 0.492 139 P HA -0.225 nan 4.420 nan 0.000 0.218 139 P C 1.334 178.613 177.300 -0.035 0.000 1.146 139 P CA 1.877 64.915 63.100 -0.103 0.000 0.813 139 P CB 0.217 32.036 31.700 0.198 0.000 0.778 140 S N -1.678 114.086 115.700 0.106 0.000 2.399 140 S HA -0.204 4.267 4.470 0.001 0.000 0.231 140 S C 1.851 176.656 174.600 0.341 0.000 1.022 140 S CA 0.819 59.188 58.200 0.282 0.000 0.983 140 S CB -1.710 61.705 63.200 0.358 0.000 0.803 140 S HN 0.068 nan 8.310 nan 0.000 0.480 141 F N 2.206 122.130 119.950 -0.043 0.000 2.146 141 F HA 0.085 4.613 4.527 0.001 0.000 0.298 141 F C 1.585 177.514 175.800 0.216 0.000 1.096 141 F CA 0.795 58.653 58.000 -0.237 0.000 1.275 141 F CB -0.347 38.464 39.000 -0.315 0.000 1.008 141 F HN 0.143 nan 8.300 nan 0.000 0.480 142 F N -0.372 119.967 119.950 0.648 0.000 2.186 142 F HA -0.082 4.445 4.527 0.001 0.000 0.299 142 F C 1.815 177.888 175.800 0.455 0.000 1.090 142 F CA 0.526 58.898 58.000 0.620 0.000 1.307 142 F CB -1.502 37.710 39.000 0.354 0.000 1.019 142 F HN -0.113 nan 8.300 nan 0.000 0.489 143 L N -0.946 120.549 121.223 0.454 0.000 2.599 143 L HA 0.006 4.346 4.340 0.001 0.000 0.230 143 L C 0.211 177.186 176.870 0.174 0.000 1.141 143 L CA -0.343 54.664 54.840 0.279 0.000 0.877 143 L CB -2.075 40.117 42.059 0.221 0.000 1.009 143 L HN 0.144 nan 8.230 nan 0.000 0.447 144 Y N 0.611 120.930 120.300 0.032 0.000 2.712 144 Y HA -0.033 4.518 4.550 0.001 0.000 0.333 144 Y C 1.437 177.206 175.900 -0.217 0.000 1.225 144 Y CA 0.793 58.825 58.100 -0.112 0.000 1.499 144 Y CB 0.360 38.639 38.460 -0.301 0.000 1.288 144 Y HN 0.073 nan 8.280 nan 0.000 0.575 145 R N 1.911 121.822 120.500 -0.982 0.000 2.573 145 R HA 0.190 4.531 4.340 0.001 0.000 0.224 145 R C -0.647 175.109 176.300 -0.907 0.000 0.904 145 R CA 0.698 56.341 56.100 -0.762 0.000 0.995 145 R CB 0.568 30.657 30.300 -0.352 0.000 1.430 145 R HN 0.722 nan 8.270 nan 0.000 0.631 146 S N -1.337 113.706 115.700 -1.094 0.000 2.615 146 S HA 0.665 5.136 4.470 0.001 0.000 0.268 146 S C -0.034 174.388 174.600 -0.297 0.000 1.146 146 S CA -0.229 57.624 58.200 -0.578 0.000 0.818 146 S CB 1.640 64.669 63.200 -0.285 0.000 1.111 146 S HN 0.424 nan 8.310 nan 0.000 0.465 147 G N -0.358 108.405 108.800 -0.061 0.000 2.632 147 G HA2 0.018 3.978 3.960 0.001 0.000 0.224 147 G HA3 0.018 3.978 3.960 0.001 0.000 0.224 147 G C -0.895 174.107 174.900 0.171 0.000 1.341 147 G CA -0.379 44.744 45.100 0.038 0.000 0.880 147 G HN 1.788 nan 8.290 nan 0.000 0.566 148 V N 0.901 120.906 119.914 0.152 0.000 2.350 148 V HA 0.449 4.569 4.120 0.001 0.000 0.276 148 V C 0.137 176.390 176.094 0.266 0.000 1.028 148 V CA -0.432 61.975 62.300 0.178 0.000 0.860 148 V CB 1.116 33.017 31.823 0.129 0.000 0.990 148 V HN 0.834 nan 8.190 nan 0.000 0.453 149 Y N 6.334 126.731 120.300 0.162 0.000 2.569 149 Y HA 0.320 4.870 4.550 0.001 0.000 0.332 149 Y C -0.766 175.263 175.900 0.215 0.000 1.120 149 Y CA -0.155 58.043 58.100 0.164 0.000 1.416 149 Y CB 0.165 38.599 38.460 -0.044 0.000 1.210 149 Y HN 0.631 nan 8.280 nan 0.000 0.528 150 Y N 6.124 126.138 120.300 -0.477 0.000 2.331 150 Y HA 0.431 4.981 4.550 0.001 0.000 0.326 150 Y C -1.028 174.586 175.900 -0.477 0.000 1.020 150 Y CA -0.899 56.893 58.100 -0.513 0.000 1.136 150 Y CB 0.942 39.190 38.460 -0.354 0.000 1.157 150 Y HN 0.744 nan 8.280 nan 0.000 0.444 151 E N 1.587 121.295 120.200 -0.820 0.000 2.447 151 E HA 0.403 4.753 4.350 0.001 0.000 0.251 151 E C 0.424 176.681 176.600 -0.571 0.000 0.910 151 E CA 0.334 56.370 56.400 -0.607 0.000 0.841 151 E CB 1.599 31.005 29.700 -0.489 0.000 1.403 151 E HN 0.575 nan 8.360 nan 0.000 0.400 152 S N -1.336 114.226 115.700 -0.230 0.000 2.828 152 S HA -0.318 4.153 4.470 0.001 0.000 0.411 152 S C 0.799 175.205 174.600 -0.324 0.000 1.098 152 S CA 1.033 59.128 58.200 -0.175 0.000 1.063 152 S CB -2.526 60.638 63.200 -0.059 0.000 0.857 152 S HN 0.498 nan 8.310 nan 0.000 0.589 153 c N 2.270 120.595 118.600 -0.457 0.000 2.657 153 c HA 0.633 5.204 4.570 0.001 0.000 0.404 153 c C 1.488 175.486 174.090 -0.153 0.000 1.291 153 c CA 0.388 56.454 56.329 -0.438 0.000 2.218 153 c CB 0.431 42.589 42.510 -0.587 0.000 2.687 153 c HN 0.861 nan 8.230 nan 0.000 0.634 154 T N 1.020 115.561 114.554 -0.021 0.000 2.762 154 T HA 0.400 4.750 4.350 0.001 0.000 0.272 154 T C -0.013 174.706 174.700 0.031 0.000 0.982 154 T CA -0.515 61.604 62.100 0.032 0.000 1.013 154 T CB 1.229 70.149 68.868 0.086 0.000 1.309 154 T HN 0.662 nan 8.240 nan 0.000 0.572 155 Q N -0.149 119.695 119.800 0.073 0.000 2.247 155 Q HA 0.240 4.581 4.340 0.001 0.000 0.204 155 Q C 0.299 176.384 176.000 0.141 0.000 0.872 155 Q CA -0.147 55.711 55.803 0.092 0.000 0.951 155 Q CB 0.030 28.859 28.738 0.152 0.000 1.099 155 Q HN 0.631 nan 8.270 nan 0.000 0.501 156 N N 1.615 120.390 118.700 0.125 0.000 2.739 156 N HA 0.124 4.864 4.740 0.001 0.000 0.266 156 N C -0.109 175.470 175.510 0.115 0.000 1.168 156 N CA -0.416 52.714 53.050 0.134 0.000 1.055 156 N CB 0.585 39.132 38.487 0.101 0.000 1.393 156 N HN 0.009 nan 8.380 nan 0.000 0.514 157 V N 1.989 121.990 119.914 0.144 0.000 2.963 157 V HA 0.213 4.333 4.120 0.001 0.000 0.306 157 V C 0.758 176.895 176.094 0.072 0.000 1.077 157 V CA -0.111 62.254 62.300 0.108 0.000 1.124 157 V CB 1.512 33.422 31.823 0.144 0.000 0.987 157 V HN 0.825 nan 8.190 nan 0.000 0.487 158 N N 0.575 119.307 118.700 0.054 0.000 1.900 158 N HA 0.046 4.786 4.740 0.001 0.000 0.227 158 N C -0.292 175.273 175.510 0.091 0.000 1.411 158 N CA -0.058 53.014 53.050 0.037 0.000 0.780 158 N CB 0.113 38.613 38.487 0.022 0.000 1.082 158 N HN 0.894 nan 8.380 nan 0.000 0.505 159 H N 0.762 119.802 119.070 -0.050 0.000 2.658 159 H HA 0.671 5.228 4.556 0.001 0.000 0.337 159 H C -0.556 174.740 175.328 -0.052 0.000 1.009 159 H CA -0.319 55.694 56.048 -0.058 0.000 1.231 159 H CB 1.469 31.146 29.762 -0.142 0.000 1.508 159 H HN 0.214 nan 8.280 nan 0.000 0.517 160 G N 4.396 113.108 108.800 -0.147 0.000 2.333 160 G HA2 0.518 4.479 3.960 0.001 0.000 0.290 160 G HA3 0.518 4.479 3.960 0.001 0.000 0.290 160 G C -0.436 174.204 174.900 -0.433 0.000 1.150 160 G CA 0.150 45.127 45.100 -0.206 0.000 0.895 160 G HN 0.646 nan 8.290 nan 0.000 0.444 161 V N 0.791 120.491 119.914 -0.358 0.000 3.105 161 V HA 0.856 4.977 4.120 0.001 0.000 0.311 161 V C -0.933 175.080 176.094 -0.135 0.000 1.282 161 V CA -1.393 60.716 62.300 -0.318 0.000 1.065 161 V CB 1.704 33.309 31.823 -0.364 0.000 1.136 161 V HN 0.623 nan 8.190 nan 0.000 0.469 162 L N 0.427 121.598 121.223 -0.086 0.000 2.381 162 L HA 0.758 5.098 4.340 0.001 0.000 0.274 162 L C -0.766 176.136 176.870 0.053 0.000 0.988 162 L CA -0.356 54.481 54.840 -0.005 0.000 0.824 162 L CB 1.941 44.009 42.059 0.015 0.000 1.263 162 L HN 0.609 nan 8.230 nan 0.000 0.410 163 V N 6.007 125.962 119.914 0.069 0.000 2.368 163 V HA 0.173 4.294 4.120 0.001 0.000 0.266 163 V C 0.842 177.076 176.094 0.233 0.000 1.045 163 V CA 0.044 62.434 62.300 0.150 0.000 0.899 163 V CB 1.215 33.070 31.823 0.052 0.000 1.006 163 V HN 0.676 nan 8.190 nan 0.000 0.470 164 V N 2.165 122.270 119.914 0.319 0.000 3.542 164 V HA 0.807 4.928 4.120 0.001 0.000 0.296 164 V C 0.693 177.071 176.094 0.473 0.000 1.364 164 V CA 0.618 63.151 62.300 0.389 0.000 1.118 164 V CB -0.346 31.702 31.823 0.374 0.000 0.972 164 V HN 0.983 nan 8.190 nan 0.000 0.430 165 G N -0.044 109.017 108.800 0.435 0.000 2.324 165 G HA2 0.485 4.446 3.960 0.001 0.000 0.293 165 G HA3 0.485 4.446 3.960 0.001 0.000 0.293 165 G C -1.629 173.496 174.900 0.375 0.000 1.297 165 G CA -0.140 45.131 45.100 0.285 0.000 0.853 165 G HN 1.108 nan 8.290 nan 0.000 0.535 166 Y N -2.130 118.233 120.300 0.105 0.000 2.609 166 Y HA 0.889 5.440 4.550 0.001 0.000 0.336 166 Y C 0.440 176.067 175.900 -0.455 0.000 1.129 166 Y CA -0.291 57.700 58.100 -0.181 0.000 1.040 166 Y CB 1.260 39.545 38.460 -0.291 0.000 1.310 166 Y HN 1.732 nan 8.280 nan 0.000 0.460 167 G N 0.763 109.055 108.800 -0.847 0.000 3.403 167 G HA2 0.192 4.153 3.960 0.001 0.000 0.156 167 G HA3 0.192 4.153 3.960 0.001 0.000 0.156 167 G C -1.155 173.249 174.900 -0.826 0.000 1.210 167 G CA -0.759 43.903 45.100 -0.731 0.000 1.452 167 G HN 0.631 nan 8.290 nan 0.000 0.720 168 K N 1.775 122.180 120.400 0.008 0.000 2.411 168 K HA -0.151 4.170 4.320 0.001 0.000 0.253 168 K C -0.248 176.383 176.600 0.053 0.000 1.049 168 K CA 0.890 57.184 56.287 0.012 0.000 1.111 168 K CB 0.102 32.620 32.500 0.029 0.000 0.795 168 K HN 0.475 nan 8.250 nan 0.000 0.468 169 E N 1.578 121.759 120.200 -0.033 0.000 2.366 169 E HA 0.201 4.551 4.350 0.001 0.000 0.266 169 E C -0.536 176.032 176.600 -0.054 0.000 1.051 169 E CA -0.198 56.126 56.400 -0.127 0.000 0.884 169 E CB 0.535 30.104 29.700 -0.219 0.000 1.006 169 E HN 0.432 nan 8.360 nan 0.000 0.417 170 Y N -0.776 119.423 120.300 -0.167 0.000 2.670 170 Y HA 0.567 5.117 4.550 0.001 0.000 0.334 170 Y C -1.847 173.955 175.900 -0.163 0.000 1.185 170 Y CA -1.631 56.404 58.100 -0.108 0.000 1.053 170 Y CB 0.797 39.279 38.460 0.037 0.000 1.298 170 Y HN 0.448 nan 8.280 nan 0.000 0.459 171 W N 2.502 124.053 121.300 0.420 0.000 2.573 171 W HA 0.634 5.295 4.660 0.001 0.000 0.326 171 W C -0.985 175.808 176.519 0.457 0.000 1.049 171 W CA -0.943 56.611 57.345 0.348 0.000 1.220 171 W CB 2.022 31.628 29.460 0.243 0.000 1.373 171 W HN 0.495 nan 8.180 nan 0.000 0.507 172 L N 4.885 126.512 121.223 0.674 0.000 2.261 172 L HA 0.451 4.791 4.340 0.001 0.000 0.289 172 L C -0.730 176.392 176.870 0.419 0.000 1.059 172 L CA -0.466 54.670 54.840 0.493 0.000 0.816 172 L CB 0.268 42.572 42.059 0.408 0.000 1.191 172 L HN 0.181 nan 8.230 nan 0.000 0.431 173 V N 5.487 125.609 119.914 0.346 0.000 2.417 173 V HA 0.310 4.431 4.120 0.001 0.000 0.291 173 V C 0.118 176.315 176.094 0.170 0.000 1.024 173 V CA -0.838 61.601 62.300 0.233 0.000 0.861 173 V CB 1.790 33.702 31.823 0.148 0.000 0.985 173 V HN 0.621 nan 8.190 nan 0.000 0.436 174 K N 3.959 124.382 120.400 0.039 0.000 2.234 174 K HA 0.349 4.669 4.320 0.001 0.000 0.277 174 K C -0.334 176.092 176.600 -0.290 0.000 1.038 174 K CA -0.407 55.690 56.287 -0.317 0.000 0.888 174 K CB 0.721 33.096 32.500 -0.208 0.000 1.091 174 K HN 0.719 nan 8.250 nan 0.000 0.467 175 N N 0.786 119.274 118.700 -0.354 0.000 2.502 175 N HA 0.193 4.933 4.740 0.001 0.000 0.280 175 N C -0.657 174.626 175.510 -0.379 0.000 1.223 175 N CA -0.518 52.291 53.050 -0.403 0.000 0.966 175 N CB 1.505 39.657 38.487 -0.559 0.000 1.203 175 N HN 0.519 nan 8.380 nan 0.000 0.565 176 S N -0.207 115.242 115.700 -0.420 0.000 2.592 176 S HA 0.280 4.751 4.470 0.001 0.000 0.243 176 S C -0.665 173.914 174.600 -0.034 0.000 1.160 176 S CA -0.679 57.314 58.200 -0.345 0.000 1.145 176 S CB -0.525 62.389 63.200 -0.476 0.000 0.909 176 S HN 0.522 nan 8.310 nan 0.000 0.487 177 W N 2.155 123.395 121.300 -0.099 0.000 2.764 177 W HA 0.628 5.289 4.660 0.001 0.000 0.427 177 W C 1.079 177.724 176.519 0.210 0.000 0.896 177 W CA -0.681 56.704 57.345 0.066 0.000 2.307 177 W CB -0.529 28.897 29.460 -0.056 0.000 1.192 177 W HN 0.736 nan 8.180 nan 0.000 0.731 178 G N -0.200 108.792 108.800 0.320 0.000 2.829 178 G HA2 -0.267 3.693 3.960 0.001 0.000 0.628 178 G HA3 -0.267 3.693 3.960 0.001 0.000 0.628 178 G C 0.527 175.502 174.900 0.125 0.000 1.412 178 G CA 0.236 45.421 45.100 0.142 0.000 0.864 178 G HN 0.622 nan 8.290 nan 0.000 0.544 179 H N -0.887 118.217 119.070 0.057 0.000 2.524 179 H HA 0.118 4.674 4.556 0.001 0.000 0.282 179 H C 2.412 177.794 175.328 0.089 0.000 1.016 179 H CA 2.023 58.116 56.048 0.074 0.000 1.270 179 H CB -0.392 29.395 29.762 0.042 0.000 1.394 179 H HN 0.688 nan 8.280 nan 0.000 0.568 180 N N -1.131 117.619 118.700 0.083 0.000 2.396 180 N HA 0.026 4.766 4.740 0.001 0.000 0.180 180 N C 0.375 175.982 175.510 0.161 0.000 1.028 180 N CA 0.063 53.164 53.050 0.086 0.000 0.893 180 N CB 0.104 38.617 38.487 0.043 0.000 0.967 180 N HN 0.540 nan 8.380 nan 0.000 0.440 181 F N 1.951 121.980 119.950 0.132 0.000 2.459 181 F HA 0.296 4.823 4.527 0.001 0.000 0.346 181 F C 1.487 177.383 175.800 0.161 0.000 1.128 181 F CA 0.091 58.212 58.000 0.202 0.000 1.268 181 F CB 0.168 39.359 39.000 0.319 0.000 1.161 181 F HN 0.145 nan 8.300 nan 0.000 0.583 182 G N 4.664 112.844 108.800 -1.033 0.000 2.684 182 G HA2 -0.357 3.604 3.960 0.001 0.000 0.342 182 G HA3 -0.357 3.604 3.960 0.001 0.000 0.342 182 G C -0.185 174.577 174.900 -0.230 0.000 1.316 182 G CA 0.704 45.409 45.100 -0.658 0.000 0.994 182 G HN 0.829 nan 8.290 nan 0.000 0.541 183 E N 2.338 122.518 120.200 -0.032 0.000 1.924 183 E HA 0.453 4.804 4.350 0.001 0.000 0.261 183 E C 0.821 177.500 176.600 0.131 0.000 1.088 183 E CA 0.441 56.859 56.400 0.030 0.000 0.909 183 E CB 0.111 29.851 29.700 0.067 0.000 1.112 183 E HN 1.199 nan 8.360 nan 0.000 0.425 184 K N 1.896 122.351 120.400 0.093 0.000 3.071 184 K HA -0.242 4.079 4.320 0.001 0.000 0.265 184 K C 0.865 177.604 176.600 0.232 0.000 1.060 184 K CA 1.274 57.650 56.287 0.148 0.000 0.767 184 K CB -2.842 29.748 32.500 0.149 0.000 1.241 184 K HN 1.084 nan 8.250 nan 0.000 0.486 185 G N -3.407 105.507 108.800 0.190 0.000 2.195 185 G HA2 -0.185 3.776 3.960 0.001 0.000 0.246 185 G HA3 -0.185 3.776 3.960 0.001 0.000 0.246 185 G C 0.312 175.250 174.900 0.063 0.000 0.984 185 G CA 0.629 45.833 45.100 0.175 0.000 0.633 185 G HN 1.435 nan 8.290 nan 0.000 0.525 186 Y N -0.480 119.905 120.300 0.142 0.000 2.534 186 Y HA 0.821 5.371 4.550 0.001 0.000 0.329 186 Y C 0.514 176.452 175.900 0.062 0.000 1.154 186 Y CA -0.846 57.323 58.100 0.115 0.000 1.192 186 Y CB 1.662 40.167 38.460 0.074 0.000 1.275 186 Y HN 0.267 nan 8.280 nan 0.000 0.491 187 I N 1.150 121.812 120.570 0.154 0.000 2.692 187 I HA 0.450 4.621 4.170 0.001 0.000 0.293 187 I C -1.472 174.591 176.117 -0.091 0.000 1.200 187 I CA -0.821 60.352 61.300 -0.212 0.000 1.036 187 I CB 1.471 39.138 38.000 -0.555 0.000 1.258 187 I HN 0.614 nan 8.210 nan 0.000 0.421 188 R N 7.674 128.096 120.500 -0.130 0.000 2.229 188 R HA 0.619 4.959 4.340 0.001 0.000 0.328 188 R C -1.011 175.358 176.300 0.115 0.000 1.009 188 R CA -0.477 55.629 56.100 0.011 0.000 0.864 188 R CB 1.540 31.698 30.300 -0.237 0.000 1.085 188 R HN 0.553 nan 8.270 nan 0.000 0.453 189 M N 1.883 121.673 119.600 0.317 0.000 2.436 189 M HA 0.371 4.852 4.480 0.001 0.000 0.331 189 M C 0.094 176.665 176.300 0.450 0.000 1.135 189 M CA -0.887 54.667 55.300 0.424 0.000 0.987 189 M CB 2.173 35.060 32.600 0.479 0.000 1.687 189 M HN 0.670 nan 8.290 nan 0.000 0.445 190 A N 3.111 126.147 122.820 0.360 0.000 2.591 190 A HA 0.059 4.379 4.320 0.001 0.000 0.244 190 A C -0.003 177.738 177.584 0.261 0.000 1.031 190 A CA 0.646 52.807 52.037 0.208 0.000 0.767 190 A CB -0.049 18.966 19.000 0.025 0.000 0.942 190 A HN 0.899 nan 8.150 nan 0.000 0.514 191 R N 2.320 122.845 120.500 0.043 0.000 2.637 191 R HA 0.415 4.756 4.340 0.001 0.000 0.291 191 R C 0.036 176.287 176.300 -0.081 0.000 0.963 191 R CA -0.219 55.788 56.100 -0.154 0.000 0.901 191 R CB 0.425 30.222 30.300 -0.837 0.000 1.160 191 R HN 0.964 nan 8.270 nan 0.000 0.457 192 N N 2.080 120.801 118.700 0.035 0.000 2.754 192 N HA -0.139 4.602 4.740 0.001 0.000 0.248 192 N C -1.032 174.502 175.510 0.041 0.000 1.093 192 N CA 0.500 53.563 53.050 0.023 0.000 0.699 192 N CB -0.153 38.289 38.487 -0.076 0.000 1.016 192 N HN 0.511 nan 8.380 nan 0.000 0.552 193 K N 0.935 121.401 120.400 0.111 0.000 3.205 193 K HA 0.289 4.610 4.320 0.001 0.000 0.202 193 K C 0.860 177.568 176.600 0.180 0.000 1.160 193 K CA 0.518 56.873 56.287 0.114 0.000 0.995 193 K CB 0.581 33.148 32.500 0.111 0.000 1.041 193 K HN 0.471 nan 8.250 nan 0.000 0.507 199 H N 0.670 119.823 119.070 0.139 0.000 3.157 199 H HA 0.087 4.644 4.556 0.001 0.000 0.299 199 H C 0.857 176.253 175.328 0.113 0.000 0.961 199 H CA 2.107 58.233 56.048 0.130 0.000 1.428 199 H CB 0.097 29.981 29.762 0.203 0.000 1.459 199 H HN 0.482 nan 8.280 nan 0.000 0.566 200 c N 3.256 121.632 118.600 -0.372 0.000 4.358 200 c HA -0.169 4.401 4.570 0.001 0.000 0.287 200 c C 1.741 175.796 174.090 -0.059 0.000 1.414 200 c CA 1.086 57.282 56.329 -0.222 0.000 1.949 200 c CB -2.377 40.035 42.510 -0.162 0.000 1.274 200 c HN 1.466 nan 8.230 nan 0.000 0.793 201 G N -0.205 108.568 108.800 -0.046 0.000 2.225 201 G HA2 -0.364 3.596 3.960 0.001 0.000 0.267 201 G HA3 -0.364 3.596 3.960 0.001 0.000 0.267 201 G C 0.631 175.462 174.900 -0.114 0.000 1.024 201 G CA 0.591 45.644 45.100 -0.079 0.000 0.784 201 G HN 1.048 nan 8.290 nan 0.000 0.507 202 I N -0.474 120.053 120.570 -0.072 0.000 2.335 202 I HA 0.018 4.188 4.170 0.001 0.000 0.251 202 I C 2.342 178.318 176.117 -0.236 0.000 1.129 202 I CA 2.076 63.302 61.300 -0.124 0.000 1.402 202 I CB 0.014 37.953 38.000 -0.101 0.000 1.069 202 I HN 0.406 nan 8.210 nan 0.000 0.424 203 A N -1.150 121.518 122.820 -0.253 0.000 2.460 203 A HA 0.208 4.528 4.320 0.001 0.000 0.258 203 A C 1.944 179.242 177.584 -0.477 0.000 1.300 203 A CA 0.167 52.022 52.037 -0.304 0.000 0.913 203 A CB -0.160 18.717 19.000 -0.206 0.000 1.031 203 A HN 0.355 nan 8.150 nan 0.000 0.512 204 S N -0.255 115.074 115.700 -0.619 0.000 2.345 204 S HA 0.043 4.513 4.470 0.001 0.000 0.220 204 S C 0.006 173.916 174.600 -1.150 0.000 1.031 204 S CA 1.178 58.615 58.200 -1.271 0.000 0.996 204 S CB -0.241 62.380 63.200 -0.965 0.000 0.882 204 S HN 0.547 nan 8.310 nan 0.000 0.445 205 F N 1.494 121.350 119.950 -0.157 0.000 2.622 205 F HA 0.449 4.976 4.527 0.001 0.000 0.338 205 F C -2.918 172.872 175.800 -0.016 0.000 1.334 205 F CA -2.421 55.563 58.000 -0.027 0.000 1.179 205 F CB 0.815 39.842 39.000 0.045 0.000 1.471 205 F HN -0.034 nan 8.300 nan 0.000 0.576 206 P HA 0.565 nan 4.420 nan 0.000 0.284 206 P C -0.581 176.803 177.300 0.141 0.000 1.258 206 P CA -0.478 62.669 63.100 0.079 0.000 0.824 206 P CB 1.836 33.539 31.700 0.004 0.000 1.038 207 S N 0.475 116.285 115.700 0.183 0.000 2.565 207 S HA 0.748 5.219 4.470 0.001 0.000 0.274 207 S C -1.696 173.063 174.600 0.265 0.000 1.144 207 S CA -0.833 57.476 58.200 0.181 0.000 0.849 207 S CB 0.834 64.175 63.200 0.236 0.000 1.103 207 S HN 0.521 nan 8.310 nan 0.000 0.455 208 Y N -1.343 119.003 120.300 0.076 0.000 2.571 208 Y HA 0.921 5.471 4.550 0.000 0.000 0.341 208 Y C -3.396 172.271 175.900 -0.389 0.000 1.076 208 Y CA -2.442 55.585 58.100 -0.122 0.000 1.029 208 Y CB 1.117 39.527 38.460 -0.083 0.000 1.308 208 Y HN 0.604 nan 8.280 nan 0.000 0.461 209 P HA 0.417 nan 4.420 nan 0.000 0.283 209 P C -1.425 175.803 177.300 -0.120 0.000 1.278 209 P CA -0.423 62.346 63.100 -0.552 0.000 0.834 209 P CB 2.343 33.535 31.700 -0.847 0.000 1.150 210 E N 0.414 120.553 120.200 -0.103 0.000 2.278 210 E HA 0.402 4.752 4.350 0.001 0.000 0.272 210 E C -0.265 176.313 176.600 -0.038 0.000 0.890 210 E CA -0.650 55.735 56.400 -0.025 0.000 0.770 210 E CB 1.891 31.598 29.700 0.012 0.000 1.212 210 E HN 0.356 nan 8.360 nan 0.000 0.415 211 I N 0.000 120.554 120.570 -0.026 0.000 2.984 211 I HA 0.000 4.170 4.170 0.001 0.000 0.288 211 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 211 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494