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 1f57_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 R N 0.276 120.799 120.500 0.039 0.000 2.487 2 R HA 0.300 4.585 4.340 -0.090 0.000 0.272 2 R C 0.526 176.838 176.300 0.020 0.000 0.928 2 R CA 0.945 57.059 56.100 0.023 0.000 1.077 2 R CB 0.945 31.253 30.300 0.013 0.000 1.265 2 R HN 0.865 nan 8.270 nan 0.000 0.537 3 S N -1.264 114.465 115.700 0.048 0.000 2.615 3 S HA 0.079 4.495 4.470 -0.090 0.000 0.269 3 S C 0.667 175.329 174.600 0.103 0.000 1.161 3 S CA -0.415 57.810 58.200 0.043 0.000 0.817 3 S CB 1.501 64.721 63.200 0.033 0.000 1.131 3 S HN 0.065 nan 8.310 nan 0.000 0.467 4 T N -0.870 113.735 114.554 0.086 0.000 3.118 4 T HA 0.081 4.377 4.350 -0.090 0.000 0.260 4 T C 0.878 175.768 174.700 0.316 0.000 1.139 4 T CA 1.191 63.407 62.100 0.193 0.000 1.085 4 T CB -1.047 67.890 68.868 0.114 0.000 0.934 4 T HN 0.651 nan 8.240 nan 0.000 0.518 5 N N 1.244 120.069 118.700 0.208 0.000 2.446 5 N HA 0.023 4.709 4.740 -0.090 0.000 0.179 5 N C 1.562 177.198 175.510 0.211 0.000 1.054 5 N CA 1.110 54.281 53.050 0.201 0.000 0.905 5 N CB 0.123 38.679 38.487 0.116 0.000 0.973 5 N HN 0.647 nan 8.380 nan 0.000 0.448 6 T N -2.764 111.907 114.554 0.195 0.000 3.054 6 T HA 0.164 4.460 4.350 -0.090 0.000 0.255 6 T C 0.199 174.991 174.700 0.152 0.000 1.035 6 T CA -0.582 61.607 62.100 0.149 0.000 0.941 6 T CB -0.477 68.447 68.868 0.092 0.000 1.026 6 T HN 0.026 nan 8.240 nan 0.000 0.533 7 F N 3.450 123.406 119.950 0.010 0.000 2.518 7 F HA 0.406 4.879 4.527 -0.089 0.000 0.359 7 F C 0.446 176.097 175.800 -0.247 0.000 1.118 7 F CA -0.731 57.163 58.000 -0.177 0.000 1.287 7 F CB 0.532 39.337 39.000 -0.325 0.000 1.132 7 F HN 0.020 nan 8.300 nan 0.000 0.587 8 N N 5.150 123.440 118.700 -0.683 0.000 2.469 8 N HA 0.043 4.729 4.740 -0.090 0.000 0.239 8 N C -0.204 175.103 175.510 -0.339 0.000 1.053 8 N CA -0.041 52.800 53.050 -0.348 0.000 0.937 8 N CB 0.004 38.332 38.487 -0.264 0.000 1.163 8 N HN 0.597 nan 8.380 nan 0.000 0.509 9 Y N 1.466 121.845 120.300 0.132 0.000 2.546 9 Y HA 0.169 4.666 4.550 -0.088 0.000 0.287 9 Y C 1.747 177.682 175.900 0.058 0.000 1.158 9 Y CA 0.358 58.591 58.100 0.221 0.000 1.307 9 Y CB 0.314 38.969 38.460 0.326 0.000 1.036 9 Y HN 0.656 nan 8.280 nan 0.000 0.532 10 A N -0.628 122.234 122.820 0.071 0.000 2.532 10 A HA 0.329 4.595 4.320 -0.090 0.000 0.273 10 A C 0.618 178.082 177.584 -0.199 0.000 1.342 10 A CA 0.335 52.336 52.037 -0.059 0.000 0.929 10 A CB -0.223 18.761 19.000 -0.027 0.000 1.051 10 A HN 0.155 nan 8.150 nan 0.000 0.521 11 T N -1.771 112.611 114.554 -0.286 0.000 2.864 11 T HA 0.548 4.843 4.350 -0.090 0.000 0.299 11 T C -1.565 172.808 174.700 -0.544 0.000 1.166 11 T CA -0.407 61.447 62.100 -0.410 0.000 1.007 11 T CB 0.655 69.301 68.868 -0.370 0.000 1.219 11 T HN 0.130 nan 8.240 nan 0.000 0.506 12 Y N 2.660 122.811 120.300 -0.250 0.000 2.319 12 Y HA 0.441 4.936 4.550 -0.091 0.000 0.328 12 Y C 1.271 176.903 175.900 -0.448 0.000 1.133 12 Y CA -0.242 57.728 58.100 -0.216 0.000 1.265 12 Y CB 0.605 39.054 38.460 -0.018 0.000 1.218 12 Y HN 0.501 nan 8.280 nan 0.000 0.508 13 H N -0.016 119.104 119.070 0.083 0.000 2.651 13 H HA 0.364 4.866 4.556 -0.091 0.000 0.353 13 H C -0.037 175.227 175.328 -0.106 0.000 1.178 13 H CA -0.561 55.484 56.048 -0.005 0.000 1.224 13 H CB 1.830 31.620 29.762 0.047 0.000 1.702 13 H HN 0.660 nan 8.280 nan 0.000 0.550 14 T N -1.358 113.118 114.554 -0.131 0.000 2.824 14 T HA 0.118 4.413 4.350 -0.090 0.000 0.277 14 T C 1.453 176.068 174.700 -0.142 0.000 0.975 14 T CA -0.765 60.980 62.100 -0.591 0.000 0.966 14 T CB 0.971 69.541 68.868 -0.497 0.000 1.054 14 T HN 0.309 nan 8.240 nan 0.000 0.533 15 L N 0.685 121.789 121.223 -0.198 0.000 1.989 15 L HA -0.047 4.239 4.340 -0.090 0.000 0.211 15 L C 2.041 178.810 176.870 -0.169 0.000 1.071 15 L CA 2.062 56.879 54.840 -0.039 0.000 0.749 15 L CB -1.192 40.791 42.059 -0.128 0.000 0.890 15 L HN 0.728 nan 8.230 nan 0.000 0.431 16 D N -0.358 119.964 120.400 -0.130 0.000 2.123 16 D HA -0.198 4.387 4.640 -0.090 0.000 0.196 16 D C 2.134 178.480 176.300 0.076 0.000 0.992 16 D CA 1.523 55.510 54.000 -0.021 0.000 0.833 16 D CB -0.048 40.744 40.800 -0.014 0.000 0.954 16 D HN 0.536 nan 8.370 nan 0.000 0.455 17 E N -0.014 120.226 120.200 0.066 0.000 2.110 17 E HA -0.109 4.187 4.350 -0.090 0.000 0.193 17 E C 2.305 179.020 176.600 0.192 0.000 0.988 17 E CA 0.469 56.944 56.400 0.125 0.000 0.804 17 E CB 0.024 29.798 29.700 0.124 0.000 0.745 17 E HN 0.325 nan 8.360 nan 0.000 0.458 18 I N 0.060 120.749 120.570 0.198 0.000 2.286 18 I HA -0.238 3.878 4.170 -0.090 0.000 0.245 18 I C 1.979 178.325 176.117 0.382 0.000 1.104 18 I CA 0.775 62.223 61.300 0.247 0.000 1.397 18 I CB -0.157 37.976 38.000 0.222 0.000 1.072 18 I HN 0.121 nan 8.210 nan 0.000 0.417 19 Y N 1.224 121.610 120.300 0.143 0.000 2.224 19 Y HA -0.246 4.250 4.550 -0.090 0.000 0.289 19 Y C 2.374 178.295 175.900 0.035 0.000 1.146 19 Y CA 0.841 59.008 58.100 0.113 0.000 1.182 19 Y CB -0.936 37.626 38.460 0.170 0.000 0.983 19 Y HN 0.234 nan 8.280 nan 0.000 0.524 20 D N -0.773 119.761 120.400 0.223 0.000 2.144 20 D HA -0.186 4.399 4.640 -0.090 0.000 0.199 20 D C 2.121 178.442 176.300 0.035 0.000 0.984 20 D CA 0.930 54.992 54.000 0.103 0.000 0.834 20 D CB -0.779 40.088 40.800 0.110 0.000 0.955 20 D HN 0.312 nan 8.370 nan 0.000 0.465 21 F N 1.113 121.015 119.950 -0.081 0.000 2.126 21 F HA -0.189 4.282 4.527 -0.093 0.000 0.299 21 F C 2.245 177.919 175.800 -0.210 0.000 1.096 21 F CA 1.340 59.182 58.000 -0.264 0.000 1.255 21 F CB -0.267 38.400 39.000 -0.555 0.000 0.997 21 F HN -0.150 nan 8.300 nan 0.000 0.479 22 M N 0.139 119.620 119.600 -0.198 0.000 2.108 22 M HA -0.235 4.191 4.480 -0.090 0.000 0.261 22 M C 1.749 177.827 176.300 -0.371 0.000 1.066 22 M CA 1.923 57.035 55.300 -0.313 0.000 1.107 22 M CB -0.667 31.823 32.600 -0.184 0.000 1.356 22 M HN 0.086 nan 8.290 nan 0.000 0.406 23 D N 0.549 120.779 120.400 -0.283 0.000 2.144 23 D HA -0.082 4.503 4.640 -0.090 0.000 0.199 23 D C 2.089 178.243 176.300 -0.244 0.000 0.984 23 D CA 1.122 54.974 54.000 -0.246 0.000 0.834 23 D CB -0.282 40.417 40.800 -0.169 0.000 0.955 23 D HN 0.334 nan 8.370 nan 0.000 0.465 24 L N 0.071 121.128 121.223 -0.276 0.000 2.017 24 L HA -0.168 4.118 4.340 -0.090 0.000 0.208 24 L C 2.426 179.118 176.870 -0.296 0.000 1.073 24 L CA 0.525 55.213 54.840 -0.254 0.000 0.745 24 L CB -0.293 41.617 42.059 -0.248 0.000 0.894 24 L HN 0.080 nan 8.230 nan 0.000 0.432 25 L N -0.621 120.319 121.223 -0.471 0.000 2.042 25 L HA -0.191 4.095 4.340 -0.090 0.000 0.210 25 L C 2.349 179.107 176.870 -0.186 0.000 1.076 25 L CA 1.546 56.172 54.840 -0.356 0.000 0.749 25 L CB -0.300 41.416 42.059 -0.573 0.000 0.893 25 L HN -0.071 nan 8.230 nan 0.000 0.432 26 V N -0.395 119.373 119.914 -0.244 0.000 2.427 26 V HA -0.261 3.805 4.120 -0.090 0.000 0.248 26 V C 2.691 178.695 176.094 -0.151 0.000 1.051 26 V CA 1.517 63.700 62.300 -0.195 0.000 1.048 26 V CB -1.084 30.606 31.823 -0.222 0.000 0.666 26 V HN 0.588 nan 8.190 nan 0.000 0.456 27 A N -0.339 122.385 122.820 -0.160 0.000 1.930 27 A HA -0.209 4.057 4.320 -0.090 0.000 0.217 27 A C 2.127 179.617 177.584 -0.157 0.000 1.175 27 A CA 1.727 53.681 52.037 -0.138 0.000 0.627 27 A CB -0.359 18.564 19.000 -0.127 0.000 0.815 27 A HN 0.630 nan 8.150 nan 0.000 0.443 28 E N -1.172 118.911 120.200 -0.195 0.000 2.299 28 E HA -0.032 4.264 4.350 -0.090 0.000 0.193 28 E C -0.092 176.154 176.600 -0.589 0.000 0.998 28 E CA 0.613 56.803 56.400 -0.350 0.000 0.851 28 E CB 0.059 29.543 29.700 -0.360 0.000 0.795 28 E HN 0.683 nan 8.360 nan 0.000 0.492 29 H N -0.437 118.578 119.070 -0.092 0.000 2.511 29 H HA 0.121 4.625 4.556 -0.087 0.000 0.228 29 H C -1.965 173.308 175.328 -0.092 0.000 1.424 29 H CA -1.345 54.662 56.048 -0.068 0.000 1.321 29 H CB 0.828 30.562 29.762 -0.046 0.000 1.720 29 H HN 0.115 nan 8.280 nan 0.000 0.512 30 P HA -0.142 nan 4.420 nan 0.000 0.220 30 P C 1.260 178.531 177.300 -0.047 0.000 1.148 30 P CA 1.001 64.067 63.100 -0.058 0.000 0.803 30 P CB 0.557 32.217 31.700 -0.065 0.000 0.782 31 Q N -1.322 118.466 119.800 -0.020 0.000 2.451 31 Q HA 0.074 4.360 4.340 -0.090 0.000 0.206 31 Q C 1.700 177.672 176.000 -0.047 0.000 0.947 31 Q CA 0.491 56.279 55.803 -0.025 0.000 0.937 31 Q CB -0.029 28.708 28.738 -0.001 0.000 1.025 31 Q HN 0.289 nan 8.270 nan 0.000 0.511 32 L N -1.403 119.794 121.223 -0.043 0.000 2.730 32 L HA 0.183 4.469 4.340 -0.090 0.000 0.236 32 L C -0.064 176.711 176.870 -0.158 0.000 1.061 32 L CA 0.423 55.214 54.840 -0.082 0.000 0.898 32 L CB 1.158 43.209 42.059 -0.013 0.000 1.270 32 L HN -0.252 nan 8.230 nan 0.000 0.500 33 V N 0.155 119.946 119.914 -0.205 0.000 2.604 33 V HA 0.754 4.819 4.120 -0.090 0.000 0.305 33 V C -0.480 175.426 176.094 -0.312 0.000 1.043 33 V CA -0.311 61.732 62.300 -0.428 0.000 0.888 33 V CB 1.419 32.928 31.823 -0.523 0.000 0.995 33 V HN 0.272 nan 8.190 nan 0.000 0.429 34 S N 2.382 117.881 115.700 -0.335 0.000 2.569 34 S HA 0.717 5.133 4.470 -0.090 0.000 0.280 34 S C -0.997 173.474 174.600 -0.214 0.000 1.111 34 S CA -0.987 57.086 58.200 -0.212 0.000 0.887 34 S CB 2.259 65.387 63.200 -0.120 0.000 1.095 34 S HN 0.747 nan 8.310 nan 0.000 0.476 35 K N 2.020 122.314 120.400 -0.176 0.000 2.265 35 K HA 0.571 4.837 4.320 -0.090 0.000 0.267 35 K C -1.390 175.175 176.600 -0.059 0.000 0.994 35 K CA -0.675 55.505 56.287 -0.178 0.000 0.860 35 K CB 0.503 32.811 32.500 -0.319 0.000 1.099 35 K HN 0.715 nan 8.250 nan 0.000 0.448 36 L N 3.544 124.787 121.223 0.033 0.000 2.334 36 L HA 0.387 4.673 4.340 -0.090 0.000 0.276 36 L C -0.248 176.730 176.870 0.180 0.000 1.014 36 L CA -0.909 54.000 54.840 0.114 0.000 0.815 36 L CB 1.848 43.998 42.059 0.153 0.000 1.268 36 L HN 0.633 nan 8.230 nan 0.000 0.428 37 Q N 3.073 122.983 119.800 0.183 0.000 2.340 37 Q HA 0.335 4.621 4.340 -0.090 0.000 0.259 37 Q C 0.384 176.419 176.000 0.059 0.000 0.964 37 Q CA -0.394 55.491 55.803 0.137 0.000 0.900 37 Q CB 1.354 30.160 28.738 0.113 0.000 1.228 37 Q HN 0.784 nan 8.270 nan 0.000 0.449 38 I N 0.486 121.059 120.570 0.006 0.000 3.883 38 I HA 0.557 4.673 4.170 -0.090 0.000 0.326 38 I C 0.589 176.723 176.117 0.028 0.000 1.283 38 I CA 0.092 61.400 61.300 0.014 0.000 1.161 38 I CB 0.505 38.456 38.000 -0.082 0.000 1.012 38 I HN 0.591 nan 8.210 nan 0.000 0.421 39 G N 1.841 110.636 108.800 -0.008 0.000 2.336 39 G HA2 0.436 4.342 3.960 -0.090 0.000 0.286 39 G HA3 0.436 4.342 3.960 -0.090 0.000 0.286 39 G C -1.561 173.312 174.900 -0.044 0.000 1.269 39 G CA -0.834 44.260 45.100 -0.010 0.000 0.873 39 G HN 0.479 nan 8.290 nan 0.000 0.494 40 R N -1.079 119.405 120.500 -0.028 0.000 2.837 40 R HA 0.812 5.097 4.340 -0.090 0.000 0.271 40 R C 0.308 176.610 176.300 0.002 0.000 0.993 40 R CA -0.078 56.003 56.100 -0.031 0.000 0.931 40 R CB 1.708 31.988 30.300 -0.032 0.000 1.206 40 R HN 1.006 nan 8.270 nan 0.000 0.474 41 S N 0.684 116.400 115.700 0.025 0.000 2.655 41 S HA 0.025 4.441 4.470 -0.090 0.000 0.265 41 S C 0.748 175.395 174.600 0.080 0.000 1.240 41 S CA -0.610 57.636 58.200 0.076 0.000 0.986 41 S CB 0.307 63.571 63.200 0.106 0.000 0.985 41 S HN 0.702 nan 8.310 nan 0.000 0.562 42 Y N 1.153 121.463 120.300 0.017 0.000 2.114 42 Y HA -0.168 4.327 4.550 -0.091 0.000 0.282 42 Y C 2.198 178.103 175.900 0.010 0.000 1.165 42 Y CA 2.380 60.486 58.100 0.009 0.000 1.148 42 Y CB -0.404 38.062 38.460 0.011 0.000 0.972 42 Y HN 0.829 nan 8.280 nan 0.000 0.504 43 E N -1.153 119.096 120.200 0.081 0.000 2.502 43 E HA 0.120 4.416 4.350 -0.090 0.000 0.194 43 E C 1.356 177.942 176.600 -0.023 0.000 1.062 43 E CA 0.529 56.937 56.400 0.013 0.000 0.867 43 E CB -0.064 29.691 29.700 0.092 0.000 0.888 43 E HN 0.676 nan 8.360 nan 0.000 0.510 44 G N 1.818 110.602 108.800 -0.026 0.000 2.184 44 G HA2 -0.245 3.661 3.960 -0.090 0.000 0.206 44 G HA3 -0.245 3.661 3.960 -0.090 0.000 0.206 44 G C 0.140 175.043 174.900 0.006 0.000 0.995 44 G CA -0.447 44.639 45.100 -0.024 0.000 0.651 44 G HN 0.112 nan 8.290 nan 0.000 0.511 45 R N 1.237 121.757 120.500 0.033 0.000 2.490 45 R HA 0.470 4.756 4.340 -0.090 0.000 0.278 45 R C -2.285 174.019 176.300 0.006 0.000 1.069 45 R CA -1.466 54.669 56.100 0.058 0.000 1.080 45 R CB 0.654 31.016 30.300 0.103 0.000 1.030 45 R HN 0.136 nan 8.270 nan 0.000 0.491 46 P HA 0.099 nan 4.420 nan 0.000 0.275 46 P C -0.501 176.555 177.300 -0.407 0.000 1.228 46 P CA 0.153 63.048 63.100 -0.342 0.000 0.786 46 P CB 0.632 31.923 31.700 -0.682 0.000 0.927 47 I N 3.131 123.476 120.570 -0.375 0.000 2.330 47 I HA 0.262 4.378 4.170 -0.090 0.000 0.289 47 I C -0.312 175.643 176.117 -0.271 0.000 1.001 47 I CA -0.686 60.496 61.300 -0.198 0.000 1.193 47 I CB 0.489 38.467 38.000 -0.038 0.000 1.345 47 I HN 0.243 nan 8.210 nan 0.000 0.461 48 Y N 5.196 125.452 120.300 -0.074 0.000 2.446 48 Y HA 0.624 5.119 4.550 -0.091 0.000 0.338 48 Y C 0.012 175.874 175.900 -0.063 0.000 1.055 48 Y CA -1.031 56.992 58.100 -0.130 0.000 1.101 48 Y CB 1.891 40.168 38.460 -0.305 0.000 1.221 48 Y HN 0.128 nan 8.280 nan 0.000 0.460 49 V N 4.375 124.371 119.914 0.137 0.000 2.656 49 V HA 0.414 4.480 4.120 -0.090 0.000 0.307 49 V C -0.524 175.602 176.094 0.053 0.000 1.051 49 V CA -1.070 61.279 62.300 0.082 0.000 0.893 49 V CB 2.098 33.965 31.823 0.074 0.000 0.999 49 V HN 0.564 nan 8.190 nan 0.000 0.426 50 L N 4.300 125.544 121.223 0.036 0.000 2.289 50 L HA 0.547 4.832 4.340 -0.090 0.000 0.285 50 L C 0.114 176.910 176.870 -0.124 0.000 1.049 50 L CA -0.299 54.479 54.840 -0.104 0.000 0.804 50 L CB 1.255 43.249 42.059 -0.107 0.000 1.195 50 L HN 0.575 nan 8.230 nan 0.000 0.428 51 K N 3.682 123.896 120.400 -0.310 0.000 2.265 51 K HA 0.451 4.717 4.320 -0.090 0.000 0.267 51 K C -1.481 174.806 176.600 -0.522 0.000 0.994 51 K CA -0.479 55.533 56.287 -0.458 0.000 0.860 51 K CB 0.822 33.106 32.500 -0.360 0.000 1.099 51 K HN 0.237 nan 8.250 nan 0.000 0.448 52 F N 2.101 121.871 119.950 -0.300 0.000 2.427 52 F HA 0.384 4.859 4.527 -0.086 0.000 0.346 52 F C 0.365 176.000 175.800 -0.275 0.000 1.120 52 F CA -0.324 57.552 58.000 -0.206 0.000 1.033 52 F CB 2.052 40.980 39.000 -0.120 0.000 1.126 52 F HN 0.420 nan 8.300 nan 0.000 0.462 53 S N 0.611 116.237 115.700 -0.124 0.000 2.535 53 S HA 0.390 4.806 4.470 -0.090 0.000 0.272 53 S C 0.165 174.652 174.600 -0.189 0.000 1.149 53 S CA -0.296 57.809 58.200 -0.158 0.000 0.888 53 S CB 1.245 64.366 63.200 -0.131 0.000 1.110 53 S HN 0.715 nan 8.310 nan 0.000 0.463 54 T N 0.545 114.975 114.554 -0.207 0.000 3.069 54 T HA 0.626 4.922 4.350 -0.090 0.000 0.252 54 T C 1.079 175.719 174.700 -0.101 0.000 1.053 54 T CA 0.586 62.564 62.100 -0.203 0.000 0.964 54 T CB -0.073 68.648 68.868 -0.244 0.000 1.005 54 T HN 1.604 nan 8.240 nan 0.000 0.532 55 G N -0.292 108.462 108.800 -0.077 0.000 2.291 55 G HA2 0.464 4.370 3.960 -0.090 0.000 0.249 55 G HA3 0.464 4.370 3.960 -0.090 0.000 0.249 55 G C 0.124 175.009 174.900 -0.025 0.000 1.340 55 G CA -0.182 44.892 45.100 -0.042 0.000 1.017 55 G HN 1.411 nan 8.290 nan 0.000 0.470 56 G N -1.185 107.606 108.800 -0.016 0.000 2.692 56 G HA2 0.393 4.299 3.960 -0.090 0.000 0.248 56 G HA3 0.393 4.299 3.960 -0.090 0.000 0.248 56 G C 0.340 175.239 174.900 -0.002 0.000 1.340 56 G CA 1.203 46.297 45.100 -0.010 0.000 0.896 56 G HN 2.556 nan 8.290 nan 0.000 0.570 57 S N -0.859 114.838 115.700 -0.004 0.000 2.614 57 S HA 0.567 4.983 4.470 -0.090 0.000 0.275 57 S C 0.370 174.952 174.600 -0.030 0.000 1.161 57 S CA 0.749 58.945 58.200 -0.006 0.000 0.969 57 S CB 1.141 64.333 63.200 -0.012 0.000 1.059 57 S HN 2.197 nan 8.310 nan 0.000 0.482 58 N N 1.997 120.669 118.700 -0.047 0.000 2.735 58 N HA -0.166 4.520 4.740 -0.090 0.000 0.248 58 N C -0.214 175.258 175.510 -0.063 0.000 1.083 58 N CA 0.457 53.409 53.050 -0.164 0.000 0.703 58 N CB -0.621 37.730 38.487 -0.227 0.000 1.005 58 N HN 0.749 nan 8.380 nan 0.000 0.550 59 R N 0.315 120.831 120.500 0.027 0.000 2.784 59 R HA 0.143 4.428 4.340 -0.090 0.000 0.266 59 R C -2.110 174.241 176.300 0.086 0.000 1.044 59 R CA -0.781 55.343 56.100 0.041 0.000 1.151 59 R CB 0.101 30.422 30.300 0.035 0.000 1.037 59 R HN 0.126 nan 8.270 nan 0.000 0.478 60 P HA -0.018 nan 4.420 nan 0.000 0.266 60 P C -1.302 176.031 177.300 0.056 0.000 1.195 60 P CA 0.502 63.643 63.100 0.068 0.000 0.768 60 P CB 0.849 32.586 31.700 0.061 0.000 0.838 61 A N 3.277 126.081 122.820 -0.026 0.000 2.469 61 A HA 0.762 5.028 4.320 -0.090 0.000 0.299 61 A C -1.148 176.565 177.584 0.216 0.000 1.098 61 A CA -0.605 51.411 52.037 -0.033 0.000 0.737 61 A CB 1.209 19.927 19.000 -0.471 0.000 1.312 61 A HN 0.351 nan 8.150 nan 0.000 0.414 62 I N 1.253 122.070 120.570 0.413 0.000 2.433 62 I HA 0.295 4.410 4.170 -0.090 0.000 0.292 62 I C -0.762 175.812 176.117 0.761 0.000 1.001 62 I CA -0.266 61.352 61.300 0.530 0.000 1.119 62 I CB 1.457 39.641 38.000 0.306 0.000 1.289 62 I HN 0.828 nan 8.210 nan 0.000 0.438 63 W N 8.475 130.103 121.300 0.547 0.000 2.478 63 W HA 0.639 5.242 4.660 -0.096 0.000 0.318 63 W C -1.810 174.765 176.519 0.094 0.000 1.062 63 W CA -0.666 56.851 57.345 0.286 0.000 1.210 63 W CB 1.631 30.976 29.460 -0.192 0.000 1.325 63 W HN 0.337 nan 8.180 nan 0.000 0.496 64 I N 5.685 125.859 120.570 -0.660 0.000 2.468 64 I HA 0.114 4.230 4.170 -0.090 0.000 0.285 64 I C -0.926 174.808 176.117 -0.639 0.000 1.039 64 I CA -0.547 60.531 61.300 -0.370 0.000 1.074 64 I CB 2.008 40.028 38.000 0.033 0.000 1.228 64 I HN 0.344 nan 8.210 nan 0.000 0.436 65 D N 6.630 126.837 120.400 -0.322 0.000 2.342 65 D HA 0.799 5.385 4.640 -0.090 0.000 0.243 65 D C -0.998 175.305 176.300 0.006 0.000 1.019 65 D CA -0.513 53.424 54.000 -0.104 0.000 0.864 65 D CB 2.019 42.987 40.800 0.279 0.000 1.315 65 D HN 0.210 nan 8.370 nan 0.000 0.468 66 L N 0.345 121.562 121.223 -0.009 0.000 2.376 66 L HA 0.719 5.005 4.340 -0.090 0.000 0.258 66 L C 1.077 177.922 176.870 -0.041 0.000 1.013 66 L CA -0.701 54.120 54.840 -0.032 0.000 0.822 66 L CB 2.158 44.188 42.059 -0.049 0.000 1.388 66 L HN 0.823 nan 8.230 nan 0.000 0.413 67 G N 0.762 109.526 108.800 -0.059 0.000 2.179 67 G HA2 -0.303 3.602 3.960 -0.090 0.000 0.257 67 G HA3 -0.303 3.602 3.960 -0.090 0.000 0.257 67 G C 0.799 175.707 174.900 0.013 0.000 1.010 67 G CA 0.767 45.853 45.100 -0.023 0.000 0.736 67 G HN 0.715 nan 8.290 nan 0.000 0.513 68 I N -0.581 119.951 120.570 -0.063 0.000 2.493 68 I HA 0.017 4.132 4.170 -0.090 0.000 0.254 68 I C 1.121 177.250 176.117 0.020 0.000 1.160 68 I CA 0.840 62.135 61.300 -0.008 0.000 1.445 68 I CB 0.097 38.096 38.000 -0.002 0.000 1.086 68 I HN 0.442 nan 8.210 nan 0.000 0.433 69 H N -0.419 118.710 119.070 0.097 0.000 2.597 69 H HA 0.157 4.659 4.556 -0.090 0.000 0.303 69 H C 1.480 176.899 175.328 0.152 0.000 1.057 69 H CA -0.086 56.034 56.048 0.119 0.000 1.261 69 H CB 1.141 30.984 29.762 0.136 0.000 1.397 69 H HN 0.159 nan 8.280 nan 0.000 0.461 70 S N 3.573 119.476 115.700 0.339 0.000 2.383 70 S HA -0.274 4.142 4.470 -0.090 0.000 0.229 70 S C 1.916 176.826 174.600 0.517 0.000 1.030 70 S CA 1.202 59.675 58.200 0.455 0.000 1.002 70 S CB -0.148 63.388 63.200 0.559 0.000 0.829 70 S HN 0.742 nan 8.310 nan 0.000 0.467 71 R N 1.784 122.431 120.500 0.246 0.000 2.316 71 R HA 0.127 4.413 4.340 -0.090 0.000 0.202 71 R C 0.259 176.611 176.300 0.087 0.000 1.029 71 R CA 0.832 56.943 56.100 0.019 0.000 1.018 71 R CB -0.601 29.511 30.300 -0.314 0.000 0.888 71 R HN 0.427 nan 8.270 nan 0.000 0.471 72 E N 1.019 121.389 120.200 0.283 0.000 2.261 72 E HA -0.027 4.269 4.350 -0.090 0.000 0.308 72 E C -0.263 176.615 176.600 0.463 0.000 1.400 72 E CA -0.517 56.114 56.400 0.386 0.000 1.542 72 E CB -0.017 29.908 29.700 0.375 0.000 1.369 72 E HN 0.355 nan 8.360 nan 0.000 0.493 73 W N 0.503 121.902 121.300 0.165 0.000 2.331 73 W HA -0.188 4.417 4.660 -0.091 0.000 0.291 73 W C 1.812 178.497 176.519 0.276 0.000 1.214 73 W CA 0.244 57.683 57.345 0.156 0.000 1.228 73 W CB -0.500 28.846 29.460 -0.189 0.000 1.135 73 W HN 0.430 nan 8.180 nan 0.000 0.537 74 I N 1.114 121.987 120.570 0.505 0.000 2.567 74 I HA -0.254 3.862 4.170 -0.090 0.000 0.257 74 I C 2.495 178.753 176.117 0.235 0.000 1.184 74 I CA 2.311 63.864 61.300 0.421 0.000 1.451 74 I CB -0.851 37.335 38.000 0.311 0.000 1.089 74 I HN 0.023 nan 8.210 nan 0.000 0.441 75 T N -2.228 112.452 114.554 0.211 0.000 2.770 75 T HA -0.167 4.129 4.350 -0.090 0.000 0.263 75 T C 1.817 176.520 174.700 0.005 0.000 1.039 75 T CA 1.247 63.395 62.100 0.080 0.000 1.142 75 T CB -0.501 68.415 68.868 0.081 0.000 0.868 75 T HN 0.343 nan 8.240 nan 0.000 0.435 76 Q N 1.599 121.414 119.800 0.025 0.000 2.124 76 Q HA 0.274 4.560 4.340 -0.090 0.000 0.202 76 Q C 2.672 178.664 176.000 -0.012 0.000 0.977 76 Q CA 1.641 57.398 55.803 -0.076 0.000 0.850 76 Q CB -0.804 27.770 28.738 -0.274 0.000 0.901 76 Q HN 0.736 nan 8.270 nan 0.000 0.429 77 A N -0.174 122.704 122.820 0.098 0.000 1.933 77 A HA -0.177 4.088 4.320 -0.090 0.000 0.218 77 A C 2.198 179.782 177.584 -0.001 0.000 1.175 77 A CA 1.843 53.936 52.037 0.093 0.000 0.628 77 A CB -0.809 18.263 19.000 0.120 0.000 0.814 77 A HN 0.356 nan 8.150 nan 0.000 0.444 78 T N -0.442 114.054 114.554 -0.098 0.000 2.857 78 T HA 0.009 4.305 4.350 -0.090 0.000 0.266 78 T C 1.936 176.352 174.700 -0.474 0.000 1.048 78 T CA 1.256 63.171 62.100 -0.308 0.000 1.139 78 T CB -0.436 68.185 68.868 -0.412 0.000 0.874 78 T HN 0.577 nan 8.240 nan 0.000 0.455 79 G N 0.952 109.555 108.800 -0.328 0.000 2.418 79 G HA2 -0.153 3.752 3.960 -0.090 0.000 0.217 79 G HA3 -0.153 3.752 3.960 -0.090 0.000 0.217 79 G C 1.681 176.514 174.900 -0.111 0.000 1.158 79 G CA 0.703 45.663 45.100 -0.234 0.000 0.771 79 G HN 0.421 nan 8.290 nan 0.000 0.545 80 V N -0.575 119.277 119.914 -0.103 0.000 2.343 80 V HA -0.150 3.916 4.120 -0.090 0.000 0.247 80 V C 2.243 178.281 176.094 -0.093 0.000 1.051 80 V CA 1.821 63.988 62.300 -0.221 0.000 1.036 80 V CB -0.524 31.092 31.823 -0.344 0.000 0.654 80 V HN 0.625 nan 8.190 nan 0.000 0.451 81 W N -0.166 121.042 121.300 -0.154 0.000 2.358 81 W HA -0.164 4.438 4.660 -0.096 0.000 0.303 81 W C 2.246 178.612 176.519 -0.254 0.000 1.208 81 W CA 1.359 58.599 57.345 -0.174 0.000 1.274 81 W CB -0.287 29.087 29.460 -0.143 0.000 1.138 81 W HN 0.204 nan 8.180 nan 0.000 0.515 82 F N 0.723 120.530 119.950 -0.238 0.000 2.095 82 F HA -0.196 4.287 4.527 -0.074 0.000 0.298 82 F C 2.540 177.516 175.800 -1.374 0.000 1.104 82 F CA 1.510 59.022 58.000 -0.813 0.000 1.232 82 F CB -1.720 36.906 39.000 -0.623 0.000 0.987 82 F HN -0.006 nan 8.300 nan 0.000 0.475 83 A N -0.276 122.217 122.820 -0.545 0.000 1.908 83 A HA -0.277 3.989 4.320 -0.090 0.000 0.218 83 A C 2.242 179.662 177.584 -0.272 0.000 1.181 83 A CA 2.238 54.091 52.037 -0.306 0.000 0.627 83 A CB -0.698 18.466 19.000 0.272 0.000 0.818 83 A HN 0.260 nan 8.150 nan 0.000 0.445 84 K N 0.183 120.430 120.400 -0.255 0.000 2.057 84 K HA -0.134 4.132 4.320 -0.090 0.000 0.206 84 K C 1.971 178.206 176.600 -0.608 0.000 1.050 84 K CA 1.984 58.082 56.287 -0.314 0.000 0.935 84 K CB -0.266 32.013 32.500 -0.368 0.000 0.715 84 K HN 0.258 nan 8.250 nan 0.000 0.439 85 K N -0.099 119.706 120.400 -0.992 0.000 2.063 85 K HA -0.106 4.160 4.320 -0.090 0.000 0.208 85 K C 1.789 177.887 176.600 -0.837 0.000 1.048 85 K CA 1.619 57.225 56.287 -1.135 0.000 0.928 85 K CB -0.534 30.965 32.500 -1.667 0.000 0.713 85 K HN 0.125 nan 8.250 nan 0.000 0.442 86 F N 0.915 120.326 119.950 -0.899 0.000 2.126 86 F HA -0.158 4.326 4.527 -0.071 0.000 0.299 86 F C 2.485 178.118 175.800 -0.278 0.000 1.096 86 F CA 1.714 59.257 58.000 -0.762 0.000 1.255 86 F CB -1.731 36.791 39.000 -0.797 0.000 0.997 86 F HN 0.302 nan 8.300 nan 0.000 0.479 87 T N -2.656 111.837 114.554 -0.102 0.000 2.951 87 T HA -0.089 4.207 4.350 -0.090 0.000 0.268 87 T C 1.612 176.208 174.700 -0.174 0.000 1.073 87 T CA 1.234 63.224 62.100 -0.184 0.000 1.134 87 T CB -0.331 68.174 68.868 -0.605 0.000 0.884 87 T HN 0.351 nan 8.240 nan 0.000 0.479 88 E N 0.890 120.958 120.200 -0.219 0.000 2.122 88 E HA -0.033 4.263 4.350 -0.090 0.000 0.190 88 E C 1.550 178.093 176.600 -0.095 0.000 0.977 88 E CA 0.979 57.278 56.400 -0.168 0.000 0.820 88 E CB 0.033 29.574 29.700 -0.265 0.000 0.770 88 E HN 0.442 nan 8.360 nan 0.000 0.462 89 D N -0.415 119.916 120.400 -0.115 0.000 2.333 89 D HA -0.055 4.531 4.640 -0.090 0.000 0.208 89 D C -0.166 176.269 176.300 0.225 0.000 0.984 89 D CA 0.218 54.219 54.000 0.001 0.000 0.873 89 D CB -0.008 40.720 40.800 -0.120 0.000 0.935 89 D HN 0.070 nan 8.370 nan 0.000 0.521 90 Y N 0.803 121.246 120.300 0.238 0.000 2.569 90 Y HA 0.330 4.817 4.550 -0.104 0.000 0.332 90 Y C 1.540 177.498 175.900 0.098 0.000 1.120 90 Y CA 0.813 59.049 58.100 0.226 0.000 1.416 90 Y CB 0.388 38.949 38.460 0.167 0.000 1.210 90 Y HN 0.172 nan 8.280 nan 0.000 0.528 91 G N 4.268 112.626 108.800 -0.737 0.000 2.217 91 G HA2 -0.260 3.646 3.960 -0.090 0.000 0.246 91 G HA3 -0.260 3.646 3.960 -0.090 0.000 0.246 91 G C 0.861 175.635 174.900 -0.210 0.000 0.990 91 G CA 0.543 45.325 45.100 -0.531 0.000 0.627 91 G HN 0.539 nan 8.290 nan 0.000 0.522 92 Q N -0.154 119.580 119.800 -0.110 0.000 2.548 92 Q HA 0.186 4.472 4.340 -0.090 0.000 0.230 92 Q C 0.451 176.444 176.000 -0.012 0.000 0.899 92 Q CA 0.895 56.671 55.803 -0.045 0.000 0.936 92 Q CB 0.173 28.898 28.738 -0.022 0.000 1.114 92 Q HN 0.553 nan 8.270 nan 0.000 0.606 93 D N 1.825 122.248 120.400 0.038 0.000 2.280 93 D HA 0.141 4.726 4.640 -0.090 0.000 0.243 93 D C -1.872 174.467 176.300 0.065 0.000 1.129 93 D CA -1.996 52.050 54.000 0.078 0.000 0.848 93 D CB 1.792 42.688 40.800 0.160 0.000 1.107 93 D HN -0.183 nan 8.370 nan 0.000 0.471 94 P HA -0.131 nan 4.420 nan 0.000 0.216 94 P C 0.994 178.305 177.300 0.018 0.000 1.150 94 P CA 0.953 64.054 63.100 0.002 0.000 0.837 94 P CB 0.273 31.969 31.700 -0.007 0.000 0.786 95 S N -1.231 114.499 115.700 0.050 0.000 2.355 95 S HA -0.116 4.300 4.470 -0.090 0.000 0.222 95 S C 1.694 176.347 174.600 0.089 0.000 1.031 95 S CA 0.879 59.106 58.200 0.045 0.000 0.993 95 S CB -1.287 61.934 63.200 0.035 0.000 0.859 95 S HN 0.138 nan 8.310 nan 0.000 0.453 96 F N 2.498 122.470 119.950 0.036 0.000 2.171 96 F HA -0.158 4.317 4.527 -0.088 0.000 0.300 96 F C 2.434 178.287 175.800 0.088 0.000 1.090 96 F CA 1.273 59.322 58.000 0.080 0.000 1.293 96 F CB -0.505 38.608 39.000 0.187 0.000 1.013 96 F HN 0.112 nan 8.300 nan 0.000 0.486 97 T N 0.326 114.897 114.554 0.027 0.000 2.746 97 T HA -0.196 4.100 4.350 -0.090 0.000 0.267 97 T C 2.157 176.829 174.700 -0.045 0.000 1.039 97 T CA 1.292 63.359 62.100 -0.056 0.000 1.142 97 T CB -0.662 68.095 68.868 -0.185 0.000 0.866 97 T HN 0.381 nan 8.240 nan 0.000 0.444 98 A N 0.747 123.530 122.820 -0.062 0.000 1.933 98 A HA 0.012 4.278 4.320 -0.090 0.000 0.218 98 A C 2.246 179.770 177.584 -0.100 0.000 1.175 98 A CA 1.082 53.083 52.037 -0.059 0.000 0.628 98 A CB -0.685 18.286 19.000 -0.048 0.000 0.814 98 A HN 0.509 nan 8.150 nan 0.000 0.444 99 I N -1.160 119.307 120.570 -0.171 0.000 2.163 99 I HA -0.198 3.918 4.170 -0.090 0.000 0.240 99 I C 2.218 178.166 176.117 -0.280 0.000 1.081 99 I CA 0.916 62.086 61.300 -0.218 0.000 1.353 99 I CB -0.150 37.699 38.000 -0.253 0.000 1.054 99 I HN 0.277 nan 8.210 nan 0.000 0.407 100 L N 0.249 121.207 121.223 -0.442 0.000 2.376 100 L HA -0.149 4.137 4.340 -0.090 0.000 0.219 100 L C 1.607 178.351 176.870 -0.210 0.000 1.133 100 L CA 1.706 56.302 54.840 -0.406 0.000 0.816 100 L CB -0.764 40.924 42.059 -0.618 0.000 0.933 100 L HN 0.178 nan 8.230 nan 0.000 0.449 101 D N -1.810 118.545 120.400 -0.075 0.000 2.317 101 D HA -0.007 4.579 4.640 -0.090 0.000 0.211 101 D C 1.836 178.109 176.300 -0.045 0.000 0.966 101 D CA 0.806 54.798 54.000 -0.014 0.000 0.876 101 D CB 0.487 41.311 40.800 0.040 0.000 0.927 101 D HN 0.270 nan 8.370 nan 0.000 0.519 102 S N -1.158 114.502 115.700 -0.067 0.000 2.554 102 S HA 0.267 4.683 4.470 -0.090 0.000 0.227 102 S C 0.757 175.331 174.600 -0.043 0.000 1.050 102 S CA -0.134 58.038 58.200 -0.047 0.000 0.927 102 S CB 1.292 64.468 63.200 -0.041 0.000 0.859 102 S HN 0.076 nan 8.310 nan 0.000 0.494 103 M N 1.319 120.877 119.600 -0.069 0.000 2.619 103 M HA 0.494 4.920 4.480 -0.090 0.000 0.297 103 M C -1.799 174.464 176.300 -0.062 0.000 1.229 103 M CA -0.777 54.500 55.300 -0.039 0.000 0.860 103 M CB 1.713 34.298 32.600 -0.024 0.000 1.741 103 M HN -0.166 nan 8.290 nan 0.000 0.462 104 D N 1.605 122.005 120.400 0.000 0.000 2.229 104 D HA 0.658 5.243 4.640 -0.090 0.000 0.249 104 D C -0.866 175.437 176.300 0.005 0.000 1.027 104 D CA -0.109 53.867 54.000 -0.040 0.000 0.923 104 D CB 1.774 42.580 40.800 0.010 0.000 1.174 104 D HN 0.405 nan 8.370 nan 0.000 0.443 105 I N 1.293 121.818 120.570 -0.075 0.000 2.465 105 I HA 0.323 4.438 4.170 -0.090 0.000 0.291 105 I C -0.817 175.323 176.117 0.038 0.000 1.014 105 I CA -0.767 60.570 61.300 0.061 0.000 1.093 105 I CB 1.227 39.165 38.000 -0.103 0.000 1.267 105 I HN 0.067 nan 8.210 nan 0.000 0.431 106 F N 6.597 126.738 119.950 0.318 0.000 2.449 106 F HA 0.503 4.972 4.527 -0.096 0.000 0.342 106 F C -0.422 175.362 175.800 -0.027 0.000 1.127 106 F CA -0.689 57.469 58.000 0.264 0.000 0.975 106 F CB 1.693 41.002 39.000 0.516 0.000 1.146 106 F HN 0.198 nan 8.300 nan 0.000 0.444 107 L N 3.893 125.209 121.223 0.156 0.000 2.343 107 L HA 0.460 4.746 4.340 -0.090 0.000 0.278 107 L C -0.650 176.179 176.870 -0.067 0.000 0.996 107 L CA -0.302 54.567 54.840 0.049 0.000 0.831 107 L CB 1.534 43.808 42.059 0.358 0.000 1.232 107 L HN 0.629 nan 8.230 nan 0.000 0.413 108 E N 4.744 124.789 120.200 -0.258 0.000 2.063 108 E HA 0.263 4.559 4.350 -0.090 0.000 0.265 108 E C 0.490 177.075 176.600 -0.026 0.000 0.919 108 E CA -0.175 56.158 56.400 -0.112 0.000 0.756 108 E CB 0.761 30.400 29.700 -0.101 0.000 1.120 108 E HN 0.801 nan 8.360 nan 0.000 0.414 109 I N 2.990 123.580 120.570 0.034 0.000 2.353 109 I HA -0.087 4.028 4.170 -0.090 0.000 0.248 109 I C 0.403 176.504 176.117 -0.026 0.000 1.119 109 I CA 0.600 61.909 61.300 0.014 0.000 1.417 109 I CB 0.392 38.423 38.000 0.052 0.000 1.078 109 I HN 0.292 nan 8.210 nan 0.000 0.421 110 V N 1.061 120.997 119.914 0.037 0.000 2.276 110 V HA 0.132 4.198 4.120 -0.090 0.000 0.268 110 V C 0.817 176.963 176.094 0.088 0.000 1.032 110 V CA -0.168 62.123 62.300 -0.016 0.000 0.810 110 V CB 0.624 32.461 31.823 0.024 0.000 1.060 110 V HN 0.169 nan 8.190 nan 0.000 0.446 111 T N 1.353 115.955 114.554 0.079 0.000 2.995 111 T HA -0.061 4.235 4.350 -0.090 0.000 0.269 111 T C 0.942 175.733 174.700 0.151 0.000 1.091 111 T CA 1.219 63.405 62.100 0.144 0.000 1.128 111 T CB -0.177 68.793 68.868 0.171 0.000 0.891 111 T HN 0.679 nan 8.240 nan 0.000 0.492 112 N N 1.019 119.807 118.700 0.147 0.000 2.790 112 N HA 0.145 4.831 4.740 -0.090 0.000 0.256 112 N C -2.331 173.316 175.510 0.229 0.000 1.409 112 N CA -1.884 51.279 53.050 0.188 0.000 0.799 112 N CB 1.580 40.193 38.487 0.209 0.000 1.170 112 N HN -0.048 nan 8.380 nan 0.000 0.507 113 P HA -0.062 nan 4.420 nan 0.000 0.219 113 P C 0.376 177.830 177.300 0.255 0.000 1.150 113 P CA 1.036 64.278 63.100 0.236 0.000 0.814 113 P CB 0.456 32.277 31.700 0.202 0.000 0.787 114 D N 0.093 120.624 120.400 0.218 0.000 2.117 114 D HA -0.088 4.498 4.640 -0.090 0.000 0.198 114 D C 2.351 178.798 176.300 0.246 0.000 0.982 114 D CA 1.715 55.830 54.000 0.192 0.000 0.828 114 D CB -1.152 39.740 40.800 0.154 0.000 0.967 114 D HN 0.189 nan 8.370 nan 0.000 0.464 115 G N -0.142 108.854 108.800 0.327 0.000 2.408 115 G HA2 -0.244 3.662 3.960 -0.090 0.000 0.217 115 G HA3 -0.244 3.662 3.960 -0.090 0.000 0.217 115 G C 1.544 176.771 174.900 0.545 0.000 1.150 115 G CA 0.093 45.481 45.100 0.481 0.000 0.776 115 G HN 0.270 nan 8.290 nan 0.000 0.542 116 F N 2.000 122.136 119.950 0.310 0.000 2.102 116 F HA -0.000 4.474 4.527 -0.088 0.000 0.298 116 F C 2.886 178.891 175.800 0.342 0.000 1.105 116 F CA 1.291 59.480 58.000 0.314 0.000 1.239 116 F CB 0.117 39.237 39.000 0.200 0.000 0.991 116 F HN 0.240 nan 8.300 nan 0.000 0.474 117 A N -0.223 122.759 122.820 0.270 0.000 1.933 117 A HA -0.247 4.019 4.320 -0.090 0.000 0.218 117 A C 2.047 179.729 177.584 0.163 0.000 1.175 117 A CA 1.520 53.627 52.037 0.117 0.000 0.628 117 A CB -1.512 17.548 19.000 0.101 0.000 0.814 117 A HN 0.576 nan 8.150 nan 0.000 0.444 118 F N 1.581 121.562 119.950 0.051 0.000 2.234 118 F HA -0.173 4.300 4.527 -0.091 0.000 0.299 118 F C 2.694 178.517 175.800 0.039 0.000 1.087 118 F CA 2.024 60.008 58.000 -0.026 0.000 1.340 118 F CB -0.067 38.816 39.000 -0.195 0.000 1.031 118 F HN 0.365 nan 8.300 nan 0.000 0.500 119 T N -3.614 111.071 114.554 0.219 0.000 3.035 119 T HA -0.158 4.137 4.350 -0.090 0.000 0.268 119 T C 1.755 176.458 174.700 0.006 0.000 1.109 119 T CA 1.301 63.478 62.100 0.128 0.000 1.119 119 T CB -0.589 68.478 68.868 0.333 0.000 0.900 119 T HN 0.412 nan 8.240 nan 0.000 0.503 120 H N 0.987 120.064 119.070 0.013 0.000 2.497 120 H HA 0.190 4.692 4.556 -0.091 0.000 0.282 120 H C 2.549 177.828 175.328 -0.082 0.000 1.003 120 H CA 1.481 57.520 56.048 -0.015 0.000 1.307 120 H CB 0.402 30.054 29.762 -0.185 0.000 1.437 120 H HN 0.638 nan 8.280 nan 0.000 0.544 121 S N -1.022 114.651 115.700 -0.045 0.000 2.506 121 S HA 0.111 4.527 4.470 -0.090 0.000 0.219 121 S C 1.563 176.013 174.600 -0.250 0.000 1.031 121 S CA -0.143 57.988 58.200 -0.116 0.000 0.911 121 S CB 0.784 63.933 63.200 -0.086 0.000 0.812 121 S HN 0.216 nan 8.310 nan 0.000 0.497 122 Q N 0.070 119.578 119.800 -0.485 0.000 2.519 122 Q HA 0.318 4.604 4.340 -0.090 0.000 0.248 122 Q C -0.710 174.955 176.000 -0.558 0.000 0.804 122 Q CA 0.182 55.610 55.803 -0.625 0.000 0.979 122 Q CB 0.551 28.656 28.738 -1.055 0.000 1.282 122 Q HN 0.478 nan 8.270 nan 0.000 0.558 123 N N 0.638 118.962 118.700 -0.626 0.000 2.594 123 N HA 0.128 4.814 4.740 -0.090 0.000 0.280 123 N C -0.020 175.447 175.510 -0.071 0.000 1.156 123 N CA 0.046 52.966 53.050 -0.216 0.000 0.831 123 N CB 1.383 39.892 38.487 0.038 0.000 1.379 123 N HN -0.104 nan 8.380 nan 0.000 0.536 124 R N 3.139 123.558 120.500 -0.135 0.000 2.159 124 R HA 0.093 4.379 4.340 -0.090 0.000 0.237 124 R C 0.622 176.796 176.300 -0.210 0.000 1.131 124 R CA 1.634 57.590 56.100 -0.240 0.000 0.982 124 R CB -0.240 29.851 30.300 -0.349 0.000 0.868 124 R HN 0.688 nan 8.270 nan 0.000 0.453 125 L N -0.234 120.939 121.223 -0.083 0.000 2.653 125 L HA 0.197 4.482 4.340 -0.090 0.000 0.231 125 L C 0.368 177.221 176.870 -0.029 0.000 1.153 125 L CA -0.727 54.043 54.840 -0.118 0.000 0.933 125 L CB -0.173 41.830 42.059 -0.094 0.000 1.175 125 L HN 0.206 nan 8.230 nan 0.000 0.473 126 W N 2.422 123.720 121.300 -0.003 0.000 2.264 126 W HA -0.028 4.577 4.660 -0.091 0.000 0.331 126 W C 1.124 177.665 176.519 0.036 0.000 1.364 126 W CA 0.364 57.768 57.345 0.099 0.000 1.253 126 W CB 0.704 30.375 29.460 0.352 0.000 1.215 126 W HN 0.239 nan 8.180 nan 0.000 0.561 127 R N 3.527 123.614 120.500 -0.688 0.000 2.257 127 R HA 0.091 4.377 4.340 -0.090 0.000 0.195 127 R C 0.483 176.618 176.300 -0.276 0.000 0.921 127 R CA 0.251 56.101 56.100 -0.417 0.000 1.069 127 R CB 0.189 30.190 30.300 -0.499 0.000 1.115 127 R HN 0.307 nan 8.270 nan 0.000 0.571 128 K N 0.846 120.851 120.400 -0.658 0.000 2.318 128 K HA 0.135 4.401 4.320 -0.090 0.000 0.243 128 K C 0.326 177.107 176.600 0.301 0.000 1.047 128 K CA 0.113 56.317 56.287 -0.139 0.000 0.937 128 K CB 0.743 33.111 32.500 -0.221 0.000 1.225 128 K HN 0.124 nan 8.250 nan 0.000 0.506 129 T N -1.025 113.687 114.554 0.264 0.000 2.753 129 T HA 0.216 4.512 4.350 -0.090 0.000 0.309 129 T C 0.747 175.620 174.700 0.288 0.000 1.043 129 T CA -0.531 61.719 62.100 0.250 0.000 0.964 129 T CB 0.471 69.405 68.868 0.109 0.000 1.206 129 T HN 0.346 nan 8.240 nan 0.000 0.528 130 R N 0.570 121.117 120.500 0.080 0.000 2.662 130 R HA 0.264 4.550 4.340 -0.090 0.000 0.396 130 R C 0.383 176.521 176.300 -0.270 0.000 1.096 130 R CA -0.259 55.787 56.100 -0.090 0.000 1.081 130 R CB -0.141 30.060 30.300 -0.165 0.000 1.382 130 R HN 0.843 nan 8.270 nan 0.000 0.580 131 S N -0.451 114.982 115.700 -0.446 0.000 2.562 131 S HA 0.256 4.672 4.470 -0.090 0.000 0.281 131 S C 0.685 174.927 174.600 -0.596 0.000 1.333 131 S CA -0.584 56.946 58.200 -1.116 0.000 1.052 131 S CB 1.679 64.393 63.200 -0.810 0.000 0.884 131 S HN -0.062 nan 8.310 nan 0.000 0.506 132 V N 3.177 122.742 119.914 -0.583 0.000 2.530 132 V HA 0.293 4.358 4.120 -0.090 0.000 0.282 132 V C 0.521 176.570 176.094 -0.075 0.000 1.048 132 V CA -0.330 61.878 62.300 -0.153 0.000 0.997 132 V CB 1.116 32.959 31.823 0.033 0.000 0.987 132 V HN 1.038 nan 8.190 nan 0.000 0.477 133 T N 4.072 118.608 114.554 -0.030 0.000 2.758 133 T HA 0.315 4.610 4.350 -0.090 0.000 0.285 133 T C 0.237 174.945 174.700 0.014 0.000 0.981 133 T CA -0.422 61.683 62.100 0.010 0.000 0.965 133 T CB 0.916 69.782 68.868 -0.005 0.000 0.927 133 T HN 0.783 nan 8.240 nan 0.000 0.448 134 S N 2.314 118.036 115.700 0.037 0.000 2.579 134 S HA 0.287 4.703 4.470 -0.090 0.000 0.275 134 S C 1.085 175.697 174.600 0.020 0.000 1.345 134 S CA -0.759 57.462 58.200 0.033 0.000 1.031 134 S CB 0.615 63.843 63.200 0.048 0.000 0.892 134 S HN 0.819 nan 8.310 nan 0.000 0.529 135 S N -0.528 115.179 115.700 0.012 0.000 3.127 135 S HA -0.160 4.256 4.470 -0.090 0.000 0.281 135 S C 0.043 174.633 174.600 -0.017 0.000 1.293 135 S CA 1.230 59.431 58.200 0.003 0.000 1.156 135 S CB -1.318 61.888 63.200 0.010 0.000 1.389 135 S HN 1.008 nan 8.310 nan 0.000 0.672 136 S N -1.210 114.476 115.700 -0.023 0.000 2.564 136 S HA 0.716 5.131 4.470 -0.090 0.000 0.274 136 S C 0.333 174.914 174.600 -0.032 0.000 1.124 136 S CA -0.824 57.350 58.200 -0.044 0.000 0.869 136 S CB 1.333 64.481 63.200 -0.086 0.000 1.105 136 S HN 0.235 nan 8.310 nan 0.000 0.472 137 L N 1.610 122.813 121.223 -0.032 0.000 2.558 137 L HA 0.284 4.569 4.340 -0.090 0.000 0.225 137 L C 0.240 177.100 176.870 -0.017 0.000 1.128 137 L CA 0.116 54.944 54.840 -0.019 0.000 0.868 137 L CB 0.166 42.218 42.059 -0.012 0.000 1.006 137 L HN 0.497 nan 8.230 nan 0.000 0.454 138 c N -0.214 118.366 118.600 -0.032 0.000 2.370 138 c HA 0.563 5.078 4.570 -0.090 0.000 0.354 138 c C 0.486 174.572 174.090 -0.007 0.000 1.218 138 c CA -0.772 55.549 56.329 -0.012 0.000 2.154 138 c CB 1.881 44.363 42.510 -0.046 0.000 2.391 138 c HN -0.062 nan 8.230 nan 0.000 0.540 139 V N 2.143 122.093 119.914 0.059 0.000 2.715 139 V HA 0.926 4.992 4.120 -0.090 0.000 0.310 139 V C 0.414 176.635 176.094 0.213 0.000 1.054 139 V CA 0.580 62.910 62.300 0.049 0.000 0.928 139 V CB 1.283 33.053 31.823 -0.087 0.000 1.007 139 V HN 1.432 nan 8.190 nan 0.000 0.437 140 G N 2.517 111.396 108.800 0.132 0.000 2.692 140 G HA2 0.081 3.986 3.960 -0.090 0.000 0.686 140 G HA3 0.081 3.986 3.960 -0.090 0.000 0.686 140 G C -1.276 173.750 174.900 0.210 0.000 1.243 140 G CA -0.369 44.854 45.100 0.205 0.000 0.782 140 G HN 0.943 nan 8.290 nan 0.000 0.625 141 V N 1.541 121.533 119.914 0.131 0.000 2.823 141 V HA 0.560 4.626 4.120 -0.090 0.000 0.312 141 V C -0.186 175.944 176.094 0.060 0.000 1.072 141 V CA -0.555 61.790 62.300 0.076 0.000 0.937 141 V CB 1.981 33.761 31.823 -0.072 0.000 1.013 141 V HN 0.966 nan 8.190 nan 0.000 0.430 142 D N 3.011 123.445 120.400 0.057 0.000 2.344 142 D HA 0.255 4.841 4.640 -0.090 0.000 0.253 142 D C 0.988 177.393 176.300 0.175 0.000 1.255 142 D CA 0.296 54.375 54.000 0.131 0.000 0.894 142 D CB 1.712 42.586 40.800 0.123 0.000 1.067 142 D HN 0.660 nan 8.370 nan 0.000 0.492 143 A N 4.421 127.359 122.820 0.197 0.000 2.125 143 A HA -0.202 4.063 4.320 -0.090 0.000 0.219 143 A C 1.734 179.526 177.584 0.348 0.000 1.156 143 A CA 0.777 52.919 52.037 0.175 0.000 0.671 143 A CB -0.239 18.852 19.000 0.151 0.000 0.794 143 A HN 0.538 nan 8.150 nan 0.000 0.459 144 N N -0.595 118.321 118.700 0.360 0.000 2.295 144 N HA 0.063 4.749 4.740 -0.090 0.000 0.221 144 N C 0.800 176.530 175.510 0.367 0.000 1.129 144 N CA 0.096 53.387 53.050 0.402 0.000 0.836 144 N CB 0.061 38.698 38.487 0.250 0.000 1.040 144 N HN 0.202 nan 8.380 nan 0.000 0.494 145 R N -0.904 119.799 120.500 0.338 0.000 2.549 145 R HA 0.229 4.515 4.340 -0.090 0.000 0.361 145 R C 0.443 176.920 176.300 0.295 0.000 0.969 145 R CA -0.101 56.153 56.100 0.256 0.000 1.158 145 R CB -0.379 30.018 30.300 0.162 0.000 1.456 145 R HN 0.264 nan 8.270 nan 0.000 0.540 146 N N -0.230 118.657 118.700 0.312 0.000 2.280 146 N HA 0.013 4.699 4.740 -0.090 0.000 0.192 146 N C -0.594 174.929 175.510 0.022 0.000 1.109 146 N CA -0.092 53.060 53.050 0.169 0.000 0.855 146 N CB 0.451 38.882 38.487 -0.094 0.000 0.974 146 N HN -0.024 nan 8.380 nan 0.000 0.482 147 W N 1.044 122.374 121.300 0.050 0.000 2.215 147 W HA 0.201 4.808 4.660 -0.088 0.000 0.342 147 W C 0.581 177.104 176.519 0.008 0.000 1.237 147 W CA -0.584 56.712 57.345 -0.082 0.000 1.283 147 W CB 0.245 29.659 29.460 -0.077 0.000 1.131 147 W HN -0.058 nan 8.180 nan 0.000 0.606 148 D N 1.695 122.185 120.400 0.149 0.000 2.600 148 D HA 0.374 4.960 4.640 -0.090 0.000 0.226 148 D C -0.876 175.578 176.300 0.256 0.000 1.119 148 D CA 0.212 54.309 54.000 0.162 0.000 1.051 148 D CB -0.606 40.267 40.800 0.123 0.000 1.106 148 D HN 0.363 nan 8.370 nan 0.000 0.491 149 A N 1.069 123.968 122.820 0.131 0.000 2.611 149 A HA 0.576 4.842 4.320 -0.090 0.000 0.282 149 A C 0.909 178.159 177.584 -0.557 0.000 1.114 149 A CA -0.298 51.639 52.037 -0.168 0.000 0.800 149 A CB 0.608 19.646 19.000 0.063 0.000 1.325 149 A HN 0.475 nan 8.150 nan 0.000 0.411 150 G N 1.031 109.360 108.800 -0.786 0.000 2.225 150 G HA2 -0.229 3.676 3.960 -0.090 0.000 0.267 150 G HA3 -0.229 3.676 3.960 -0.090 0.000 0.267 150 G C 0.156 174.938 174.900 -0.197 0.000 1.024 150 G CA 0.500 45.226 45.100 -0.624 0.000 0.784 150 G HN 1.770 nan 8.290 nan 0.000 0.507 151 F N 0.799 120.622 119.950 -0.212 0.000 2.623 151 F HA 0.362 4.834 4.527 -0.091 0.000 0.383 151 F C 1.589 177.268 175.800 -0.202 0.000 1.077 151 F CA 1.616 59.515 58.000 -0.169 0.000 1.268 151 F CB 0.441 39.353 39.000 -0.147 0.000 1.053 151 F HN 1.086 nan 8.300 nan 0.000 0.571 152 G N 3.738 111.816 108.800 -1.205 0.000 2.205 152 G HA2 -0.311 3.595 3.960 -0.090 0.000 0.261 152 G HA3 -0.311 3.595 3.960 -0.090 0.000 0.261 152 G C 0.541 175.255 174.900 -0.311 0.000 0.980 152 G CA 0.310 44.849 45.100 -0.935 0.000 0.632 152 G HN 0.705 nan 8.290 nan 0.000 0.533 153 K N 0.648 120.932 120.400 -0.192 0.000 2.118 153 K HA 0.667 4.933 4.320 -0.090 0.000 0.240 153 K C 1.174 177.765 176.600 -0.015 0.000 1.035 153 K CA -0.190 56.065 56.287 -0.054 0.000 0.899 153 K CB 0.455 32.958 32.500 0.006 0.000 1.085 153 K HN 0.614 nan 8.250 nan 0.000 0.498 154 A N 0.086 122.917 122.820 0.017 0.000 2.555 154 A HA 0.338 4.604 4.320 -0.090 0.000 0.233 154 A C 1.012 178.622 177.584 0.042 0.000 1.060 154 A CA 0.973 53.027 52.037 0.028 0.000 0.759 154 A CB -0.765 18.250 19.000 0.026 0.000 0.995 154 A HN 0.883 nan 8.150 nan 0.000 0.506 155 G N -0.737 108.090 108.800 0.044 0.000 2.138 155 G HA2 0.390 4.296 3.960 -0.090 0.000 0.193 155 G HA3 0.390 4.296 3.960 -0.090 0.000 0.193 155 G C 0.128 175.060 174.900 0.054 0.000 0.998 155 G CA 0.507 45.641 45.100 0.057 0.000 0.668 155 G HN 2.522 nan 8.290 nan 0.000 0.516 156 A N -1.349 121.500 122.820 0.049 0.000 2.599 156 A HA 0.967 5.232 4.320 -0.090 0.000 0.290 156 A C -0.346 177.258 177.584 0.033 0.000 1.101 156 A CA 0.527 52.598 52.037 0.057 0.000 0.674 156 A CB 1.127 20.185 19.000 0.097 0.000 1.277 156 A HN 1.765 nan 8.150 nan 0.000 0.419 157 S N -0.739 114.928 115.700 -0.056 0.000 2.532 157 S HA 0.592 5.008 4.470 -0.090 0.000 0.301 157 S C 0.812 175.187 174.600 -0.375 0.000 1.083 157 S CA 0.302 58.433 58.200 -0.116 0.000 1.025 157 S CB 1.438 64.608 63.200 -0.050 0.000 1.056 157 S HN 1.766 nan 8.310 nan 0.000 0.494 158 S N 1.879 117.450 115.700 -0.215 0.000 2.556 158 S HA 0.182 4.598 4.470 -0.090 0.000 0.216 158 S C 0.610 175.191 174.600 -0.031 0.000 0.970 158 S CA -0.207 57.903 58.200 -0.150 0.000 0.912 158 S CB -0.044 63.184 63.200 0.046 0.000 0.790 158 S HN 0.602 nan 8.310 nan 0.000 0.504 159 S N 2.967 118.603 115.700 -0.106 0.000 2.439 159 S HA 0.382 4.798 4.470 -0.090 0.000 0.282 159 S C -1.786 172.475 174.600 -0.566 0.000 1.170 159 S CA -1.570 56.488 58.200 -0.237 0.000 1.054 159 S CB 0.898 64.011 63.200 -0.145 0.000 0.956 159 S HN 0.053 nan 8.310 nan 0.000 0.490 160 P HA -0.021 nan 4.420 nan 0.000 0.219 160 P C 0.859 177.843 177.300 -0.526 0.000 1.146 160 P CA 0.909 63.279 63.100 -1.217 0.000 0.808 160 P CB -0.038 31.227 31.700 -0.725 0.000 0.779 161 c N -1.682 116.738 118.600 -0.301 0.000 2.576 161 c HA 0.188 4.704 4.570 -0.090 0.000 0.267 161 c C 1.535 175.557 174.090 -0.114 0.000 1.364 161 c CA -0.080 56.162 56.329 -0.146 0.000 1.723 161 c CB -1.633 40.820 42.510 -0.096 0.000 1.778 161 c HN 0.220 nan 8.230 nan 0.000 0.572 162 S N 0.593 116.215 115.700 -0.130 0.000 2.580 162 S HA 0.089 4.505 4.470 -0.090 0.000 0.274 162 S C 1.005 175.560 174.600 -0.075 0.000 1.329 162 S CA -0.155 57.998 58.200 -0.079 0.000 1.036 162 S CB 0.563 63.731 63.200 -0.054 0.000 0.919 162 S HN 0.533 nan 8.310 nan 0.000 0.515 163 E N 1.188 121.325 120.200 -0.105 0.000 2.347 163 E HA -0.065 4.231 4.350 -0.090 0.000 0.196 163 E C 0.808 177.341 176.600 -0.111 0.000 1.008 163 E CA 1.165 57.465 56.400 -0.168 0.000 0.852 163 E CB 0.053 29.643 29.700 -0.182 0.000 0.783 163 E HN 0.825 nan 8.360 nan 0.000 0.505 164 T N -1.974 112.554 114.554 -0.043 0.000 3.266 164 T HA 0.049 4.345 4.350 -0.090 0.000 0.278 164 T C -0.075 174.645 174.700 0.034 0.000 1.010 164 T CA -0.628 61.471 62.100 -0.002 0.000 0.909 164 T CB -0.433 68.434 68.868 -0.002 0.000 1.122 164 T HN -0.015 nan 8.240 nan 0.000 0.536 165 Y N 4.415 124.646 120.300 -0.115 0.000 2.632 165 Y HA 0.154 4.650 4.550 -0.090 0.000 0.329 165 Y C 1.257 177.102 175.900 -0.091 0.000 1.174 165 Y CA -0.771 57.225 58.100 -0.174 0.000 1.469 165 Y CB 0.462 38.840 38.460 -0.137 0.000 1.242 165 Y HN 0.509 nan 8.280 nan 0.000 0.540 166 H N 3.371 122.215 119.070 -0.377 0.000 2.548 166 H HA 0.448 4.950 4.556 -0.091 0.000 0.265 166 H C 0.977 176.024 175.328 -0.468 0.000 0.969 166 H CA -0.386 55.442 56.048 -0.367 0.000 1.155 166 H CB -0.400 29.114 29.762 -0.414 0.000 1.394 166 H HN 0.894 nan 8.280 nan 0.000 0.570 167 G N 0.914 109.076 108.800 -1.063 0.000 2.712 167 G HA2 -0.262 3.644 3.960 -0.090 0.000 0.683 167 G HA3 -0.262 3.644 3.960 -0.090 0.000 0.683 167 G C 0.679 175.543 174.900 -0.059 0.000 1.320 167 G CA -0.268 44.427 45.100 -0.675 0.000 0.847 167 G HN 0.525 nan 8.290 nan 0.000 0.553 168 K N -0.749 119.623 120.400 -0.047 0.000 2.097 168 K HA 0.128 4.393 4.320 -0.090 0.000 0.205 168 K C 1.016 177.752 176.600 0.227 0.000 1.050 168 K CA 1.886 58.263 56.287 0.149 0.000 0.938 168 K CB 0.042 32.632 32.500 0.150 0.000 0.718 168 K HN 1.350 nan 8.250 nan 0.000 0.442 169 Y N -2.390 117.890 120.300 -0.033 0.000 2.656 169 Y HA 0.618 5.114 4.550 -0.091 0.000 0.334 169 Y C -1.111 174.243 175.900 -0.909 0.000 1.179 169 Y CA -1.833 56.020 58.100 -0.412 0.000 1.050 169 Y CB 0.706 39.010 38.460 -0.260 0.000 1.308 169 Y HN -0.016 nan 8.280 nan 0.000 0.456 170 A N 1.545 123.569 122.820 -1.327 0.000 2.511 170 A HA 0.310 4.576 4.320 -0.090 0.000 0.242 170 A C 0.351 177.662 177.584 -0.455 0.000 1.069 170 A CA 0.486 51.884 52.037 -1.065 0.000 0.763 170 A CB -1.173 17.349 19.000 -0.798 0.000 1.001 170 A HN 1.083 nan 8.150 nan 0.000 0.498 171 N N 0.364 118.785 118.700 -0.465 0.000 2.782 171 N HA -0.261 4.425 4.740 -0.090 0.000 0.251 171 N C 1.061 176.377 175.510 -0.324 0.000 1.101 171 N CA 0.772 53.576 53.050 -0.411 0.000 0.764 171 N CB -1.444 36.848 38.487 -0.324 0.000 1.122 171 N HN 0.951 nan 8.380 nan 0.000 0.561 172 S N -0.816 114.572 115.700 -0.520 0.000 2.402 172 S HA -0.111 4.305 4.470 -0.090 0.000 0.229 172 S C 0.681 175.090 174.600 -0.318 0.000 1.021 172 S CA 0.736 58.528 58.200 -0.679 0.000 0.974 172 S CB 0.219 62.752 63.200 -1.113 0.000 0.800 172 S HN 0.202 nan 8.310 nan 0.000 0.484 173 E N 1.536 121.566 120.200 -0.282 0.000 2.259 173 E HA 0.213 4.509 4.350 -0.090 0.000 0.281 173 E C 0.935 177.452 176.600 -0.138 0.000 1.037 173 E CA -0.168 56.132 56.400 -0.166 0.000 0.854 173 E CB 1.565 31.171 29.700 -0.156 0.000 1.051 173 E HN 0.107 nan 8.360 nan 0.000 0.409 174 V N 3.835 123.726 119.914 -0.038 0.000 2.594 174 V HA -0.287 3.779 4.120 -0.090 0.000 0.253 174 V C 1.352 177.414 176.094 -0.052 0.000 1.069 174 V CA 2.024 64.305 62.300 -0.031 0.000 1.082 174 V CB -0.011 31.830 31.823 0.029 0.000 0.680 174 V HN 0.552 nan 8.190 nan 0.000 0.469 175 E N -0.381 119.800 120.200 -0.032 0.000 2.153 175 E HA -0.131 4.165 4.350 -0.090 0.000 0.194 175 E C 2.016 178.560 176.600 -0.093 0.000 0.988 175 E CA 1.503 57.896 56.400 -0.012 0.000 0.811 175 E CB -0.181 29.546 29.700 0.045 0.000 0.746 175 E HN 0.563 nan 8.360 nan 0.000 0.466 176 V N 0.335 120.098 119.914 -0.251 0.000 2.426 176 V HA -0.130 3.936 4.120 -0.090 0.000 0.242 176 V C 2.150 177.889 176.094 -0.591 0.000 1.036 176 V CA 1.409 63.358 62.300 -0.585 0.000 1.044 176 V CB -0.284 30.994 31.823 -0.909 0.000 0.688 176 V HN 0.115 nan 8.190 nan 0.000 0.462 177 K N 0.723 120.875 120.400 -0.413 0.000 2.103 177 K HA -0.179 4.087 4.320 -0.090 0.000 0.207 177 K C 2.226 178.710 176.600 -0.193 0.000 1.048 177 K CA 1.916 58.019 56.287 -0.306 0.000 0.930 177 K CB -0.362 32.027 32.500 -0.185 0.000 0.716 177 K HN 0.388 nan 8.250 nan 0.000 0.444 178 S N 0.400 116.024 115.700 -0.127 0.000 2.370 178 S HA -0.116 4.300 4.470 -0.090 0.000 0.226 178 S C 1.809 176.403 174.600 -0.010 0.000 1.033 178 S CA 1.548 59.728 58.200 -0.034 0.000 1.011 178 S CB -0.289 62.908 63.200 -0.004 0.000 0.852 178 S HN 0.293 nan 8.310 nan 0.000 0.457 179 I N 0.762 121.286 120.570 -0.078 0.000 2.233 179 I HA -0.110 4.006 4.170 -0.090 0.000 0.243 179 I C 2.202 178.241 176.117 -0.130 0.000 1.093 179 I CA 0.662 61.901 61.300 -0.102 0.000 1.380 179 I CB -0.530 37.447 38.000 -0.038 0.000 1.067 179 I HN 0.112 nan 8.210 nan 0.000 0.413 180 V N 1.113 120.859 119.914 -0.280 0.000 2.252 180 V HA -0.356 3.710 4.120 -0.090 0.000 0.249 180 V C 2.134 178.227 176.094 -0.002 0.000 1.056 180 V CA 2.250 64.375 62.300 -0.291 0.000 1.022 180 V CB -0.677 30.833 31.823 -0.521 0.000 0.641 180 V HN 0.420 nan 8.190 nan 0.000 0.445 181 D N -0.943 119.454 120.400 -0.006 0.000 2.117 181 D HA -0.175 4.411 4.640 -0.090 0.000 0.197 181 D C 1.873 178.247 176.300 0.123 0.000 0.987 181 D CA 1.366 55.404 54.000 0.063 0.000 0.829 181 D CB -0.330 40.503 40.800 0.054 0.000 0.961 181 D HN 0.487 nan 8.370 nan 0.000 0.460 182 F N 1.020 120.972 119.950 0.004 0.000 2.113 182 F HA -0.194 4.276 4.527 -0.094 0.000 0.297 182 F C 2.201 178.047 175.800 0.076 0.000 1.103 182 F CA 1.003 59.030 58.000 0.045 0.000 1.248 182 F CB -0.048 38.971 39.000 0.030 0.000 0.999 182 F HN -0.219 nan 8.300 nan 0.000 0.475 183 V N 0.674 120.610 119.914 0.037 0.000 2.358 183 V HA -0.281 3.785 4.120 -0.090 0.000 0.246 183 V C 2.272 178.445 176.094 0.132 0.000 1.047 183 V CA 2.117 64.390 62.300 -0.044 0.000 1.035 183 V CB -0.612 31.139 31.823 -0.120 0.000 0.658 183 V HN 0.270 nan 8.190 nan 0.000 0.452 184 K N -0.342 120.153 120.400 0.159 0.000 2.097 184 K HA -0.164 4.101 4.320 -0.090 0.000 0.205 184 K C 1.907 178.557 176.600 0.083 0.000 1.050 184 K CA 1.565 57.937 56.287 0.140 0.000 0.938 184 K CB -0.265 32.333 32.500 0.164 0.000 0.718 184 K HN 0.403 nan 8.250 nan 0.000 0.442 185 D N -0.138 120.286 120.400 0.041 0.000 2.144 185 D HA -0.147 4.439 4.640 -0.090 0.000 0.200 185 D C 1.798 178.082 176.300 -0.027 0.000 0.978 185 D CA 1.161 55.160 54.000 -0.003 0.000 0.833 185 D CB -0.161 40.627 40.800 -0.020 0.000 0.961 185 D HN 0.346 nan 8.370 nan 0.000 0.470 186 H N -0.395 118.573 119.070 -0.170 0.000 2.326 186 H HA -0.035 4.466 4.556 -0.092 0.000 0.301 186 H C 1.461 176.754 175.328 -0.058 0.000 1.081 186 H CA 2.377 58.319 56.048 -0.177 0.000 1.334 186 H CB -0.136 29.481 29.762 -0.241 0.000 1.385 186 H HN 0.176 nan 8.280 nan 0.000 0.504 187 G N 0.067 109.026 108.800 0.265 0.000 2.175 187 G HA2 -0.362 3.544 3.960 -0.090 0.000 0.265 187 G HA3 -0.362 3.544 3.960 -0.090 0.000 0.265 187 G C 0.615 175.640 174.900 0.208 0.000 0.979 187 G CA 0.760 45.969 45.100 0.183 0.000 0.663 187 G HN 0.600 nan 8.290 nan 0.000 0.533 188 N N -0.629 118.319 118.700 0.413 0.000 2.451 188 N HA 0.357 5.043 4.740 -0.090 0.000 0.271 188 N C -0.345 175.234 175.510 0.115 0.000 1.410 188 N CA -0.617 52.562 53.050 0.214 0.000 0.884 188 N CB 0.039 38.587 38.487 0.103 0.000 1.332 188 N HN 0.169 nan 8.380 nan 0.000 0.498 189 F N 0.787 120.838 119.950 0.169 0.000 2.412 189 F HA 0.296 4.768 4.527 -0.092 0.000 0.348 189 F C 1.683 177.590 175.800 0.178 0.000 1.102 189 F CA -0.134 57.953 58.000 0.144 0.000 1.196 189 F CB 1.300 40.386 39.000 0.143 0.000 1.144 189 F HN -0.152 nan 8.300 nan 0.000 0.541 190 K N 2.121 122.744 120.400 0.371 0.000 2.370 190 K HA 0.416 4.682 4.320 -0.090 0.000 0.194 190 K C -0.026 176.857 176.600 0.472 0.000 1.070 190 K CA 0.275 56.772 56.287 0.351 0.000 0.998 190 K CB 0.680 33.357 32.500 0.294 0.000 0.911 190 K HN 0.525 nan 8.250 nan 0.000 0.533 191 A N 0.699 123.841 122.820 0.536 0.000 2.539 191 A HA 0.728 4.994 4.320 -0.090 0.000 0.296 191 A C -1.842 176.146 177.584 0.674 0.000 1.073 191 A CA -0.587 51.803 52.037 0.588 0.000 0.700 191 A CB 1.282 20.586 19.000 0.507 0.000 1.296 191 A HN 0.093 nan 8.150 nan 0.000 0.405 192 F N 2.019 122.252 119.950 0.472 0.000 2.671 192 F HA 0.620 5.090 4.527 -0.094 0.000 0.332 192 F C -1.620 174.481 175.800 0.501 0.000 1.189 192 F CA -0.524 57.772 58.000 0.493 0.000 0.988 192 F CB 1.214 40.398 39.000 0.307 0.000 1.258 192 F HN 0.472 nan 8.300 nan 0.000 0.471 193 L N 4.916 126.384 121.223 0.408 0.000 2.333 193 L HA 0.559 4.845 4.340 -0.090 0.000 0.280 193 L C -0.240 176.830 176.870 0.334 0.000 1.004 193 L CA -0.862 54.260 54.840 0.469 0.000 0.820 193 L CB 1.894 44.232 42.059 0.466 0.000 1.247 193 L HN 0.527 nan 8.230 nan 0.000 0.416 194 S N 4.009 119.979 115.700 0.450 0.000 2.478 194 S HA 0.652 5.068 4.470 -0.090 0.000 0.312 194 S C -0.500 174.380 174.600 0.468 0.000 1.094 194 S CA -0.638 57.800 58.200 0.397 0.000 1.081 194 S CB 0.705 64.190 63.200 0.474 0.000 1.007 194 S HN 0.349 nan 8.310 nan 0.000 0.475 195 I N 5.954 126.705 120.570 0.301 0.000 2.354 195 I HA 0.482 4.598 4.170 -0.090 0.000 0.292 195 I C 0.582 176.780 176.117 0.134 0.000 0.989 195 I CA -0.345 61.133 61.300 0.297 0.000 1.188 195 I CB 0.789 38.883 38.000 0.157 0.000 1.342 195 I HN 0.716 nan 8.210 nan 0.000 0.457 196 H N 3.137 122.373 119.070 0.275 0.000 2.949 196 H HA 0.705 5.206 4.556 -0.092 0.000 0.310 196 H C -0.484 175.016 175.328 0.286 0.000 1.405 196 H CA -0.629 55.584 56.048 0.275 0.000 1.253 196 H CB 2.561 32.487 29.762 0.274 0.000 1.932 196 H HN 0.608 nan 8.280 nan 0.000 0.602 197 S N -0.076 115.894 115.700 0.450 0.000 2.570 197 S HA 0.533 4.949 4.470 -0.090 0.000 0.270 197 S C -1.546 173.259 174.600 0.341 0.000 1.149 197 S CA -0.845 57.586 58.200 0.385 0.000 0.837 197 S CB 1.791 65.232 63.200 0.402 0.000 1.124 197 S HN 0.646 nan 8.310 nan 0.000 0.465 198 Y N -1.006 119.368 120.300 0.123 0.000 2.693 198 Y HA 0.927 5.422 4.550 -0.091 0.000 0.331 198 Y C 0.712 176.588 175.900 -0.040 0.000 1.092 198 Y CA -0.733 57.377 58.100 0.016 0.000 1.131 198 Y CB 1.290 39.685 38.460 -0.109 0.000 1.318 198 Y HN 0.774 nan 8.280 nan 0.000 0.510 199 S N -1.558 114.225 115.700 0.139 0.000 4.452 199 S HA -0.140 4.276 4.470 -0.090 0.000 0.076 199 S C -0.489 174.024 174.600 -0.145 0.000 0.859 199 S CA 0.091 58.291 58.200 -0.001 0.000 0.979 199 S CB -0.931 62.194 63.200 -0.125 0.000 0.500 199 S HN 0.805 nan 8.310 nan 0.000 0.778 200 Q N 0.438 120.064 119.800 -0.290 0.000 2.456 200 Q HA -0.153 4.133 4.340 -0.090 0.000 0.325 200 Q C -1.001 174.524 176.000 -0.792 0.000 1.453 200 Q CA 0.920 56.149 55.803 -0.957 0.000 0.848 200 Q CB -1.459 26.821 28.738 -0.764 0.000 1.123 200 Q HN 0.634 nan 8.270 nan 0.000 0.374 201 L N 0.614 121.650 121.223 -0.312 0.000 2.371 201 L HA 0.768 5.054 4.340 -0.090 0.000 0.262 201 L C -0.795 176.214 176.870 0.232 0.000 1.006 201 L CA -1.294 53.557 54.840 0.019 0.000 0.818 201 L CB 1.597 43.638 42.059 -0.030 0.000 1.354 201 L HN 0.153 nan 8.230 nan 0.000 0.415 202 L N 3.362 124.700 121.223 0.191 0.000 2.372 202 L HA 0.634 4.920 4.340 -0.090 0.000 0.273 202 L C -1.336 175.582 176.870 0.079 0.000 0.989 202 L CA -0.063 54.765 54.840 -0.021 0.000 0.841 202 L CB 1.337 43.285 42.059 -0.185 0.000 1.225 202 L HN 0.399 nan 8.230 nan 0.000 0.414 203 L N 5.382 126.651 121.223 0.077 0.000 2.342 203 L HA 0.652 4.938 4.340 -0.090 0.000 0.271 203 L C -0.869 176.072 176.870 0.120 0.000 1.008 203 L CA -0.911 53.935 54.840 0.011 0.000 0.818 203 L CB 1.758 43.780 42.059 -0.061 0.000 1.296 203 L HN 0.640 nan 8.230 nan 0.000 0.427 204 Y N 0.048 120.362 120.300 0.023 0.000 2.659 204 Y HA 0.813 5.310 4.550 -0.088 0.000 0.333 204 Y C -2.819 172.938 175.900 -0.238 0.000 1.064 204 Y CA -3.520 54.464 58.100 -0.194 0.000 1.141 204 Y CB 0.032 38.293 38.460 -0.331 0.000 1.316 204 Y HN 0.265 nan 8.280 nan 0.000 0.509 205 P HA 0.165 nan 4.420 nan 0.000 0.272 205 P C -1.449 175.638 177.300 -0.355 0.000 1.230 205 P CA 0.150 63.039 63.100 -0.352 0.000 0.788 205 P CB 0.426 31.676 31.700 -0.750 0.000 0.949 206 Y N -1.084 119.112 120.300 -0.174 0.000 2.602 206 Y HA 0.545 5.043 4.550 -0.087 0.000 0.330 206 Y C 1.785 177.610 175.900 -0.125 0.000 1.114 206 Y CA -0.422 57.578 58.100 -0.167 0.000 1.182 206 Y CB 1.395 39.658 38.460 -0.329 0.000 1.305 206 Y HN 0.397 nan 8.280 nan 0.000 0.502 207 G N -0.685 108.216 108.800 0.170 0.000 2.743 207 G HA2 -0.124 3.782 3.960 -0.090 0.000 0.206 207 G HA3 -0.124 3.782 3.960 -0.090 0.000 0.206 207 G C 0.832 175.806 174.900 0.124 0.000 1.115 207 G CA 0.166 45.331 45.100 0.108 0.000 0.782 207 G HN 0.773 nan 8.290 nan 0.000 0.524 208 Y N 0.278 120.608 120.300 0.051 0.000 2.500 208 Y HA 0.495 4.990 4.550 -0.092 0.000 0.270 208 Y C 0.544 176.418 175.900 -0.044 0.000 1.134 208 Y CA 0.240 58.337 58.100 -0.006 0.000 1.293 208 Y CB 0.047 38.492 38.460 -0.024 0.000 1.063 208 Y HN 0.010 nan 8.280 nan 0.000 0.534 209 T N -0.244 114.004 114.554 -0.510 0.000 2.894 209 T HA 0.267 4.563 4.350 -0.090 0.000 0.309 209 T C 0.672 175.244 174.700 -0.213 0.000 1.208 209 T CA -0.012 61.848 62.100 -0.400 0.000 1.016 209 T CB 1.441 69.894 68.868 -0.692 0.000 1.192 209 T HN 0.249 nan 8.240 nan 0.000 0.491 210 T N 0.638 115.124 114.554 -0.112 0.000 3.113 210 T HA 0.139 4.435 4.350 -0.090 0.000 0.256 210 T C 0.854 175.538 174.700 -0.028 0.000 1.131 210 T CA 0.211 62.281 62.100 -0.050 0.000 1.074 210 T CB -0.184 68.666 68.868 -0.030 0.000 0.944 210 T HN 0.573 nan 8.240 nan 0.000 0.516 211 Q N 2.212 121.983 119.800 -0.048 0.000 2.286 211 Q HA 0.229 4.515 4.340 -0.090 0.000 0.290 211 Q C -0.505 175.541 176.000 0.076 0.000 1.049 211 Q CA 0.093 55.898 55.803 0.004 0.000 0.923 211 Q CB 0.378 29.104 28.738 -0.020 0.000 1.183 211 Q HN 0.314 nan 8.270 nan 0.000 0.383 212 S N 3.948 119.677 115.700 0.049 0.000 2.565 212 S HA 0.318 4.733 4.470 -0.090 0.000 0.276 212 S C 0.138 174.744 174.600 0.010 0.000 1.326 212 S CA -0.657 57.559 58.200 0.027 0.000 1.045 212 S CB 0.153 63.362 63.200 0.015 0.000 0.918 212 S HN 0.630 nan 8.310 nan 0.000 0.505 213 I N 0.738 121.233 120.570 -0.125 0.000 2.696 213 I HA 0.287 4.403 4.170 -0.090 0.000 0.284 213 I C -1.934 174.138 176.117 -0.075 0.000 1.129 213 I CA -1.953 59.221 61.300 -0.209 0.000 1.410 213 I CB 0.037 37.623 38.000 -0.690 0.000 1.399 213 I HN 0.350 nan 8.210 nan 0.000 0.579 214 P HA -0.122 nan 4.420 nan 0.000 0.219 214 P C 0.390 177.686 177.300 -0.006 0.000 1.146 214 P CA 1.277 64.394 63.100 0.028 0.000 0.808 214 P CB 0.011 31.746 31.700 0.059 0.000 0.779 215 D N -1.001 119.387 120.400 -0.020 0.000 2.395 215 D HA -0.001 4.585 4.640 -0.090 0.000 0.226 215 D C 1.567 177.765 176.300 -0.170 0.000 1.146 215 D CA 0.007 53.965 54.000 -0.070 0.000 0.830 215 D CB 0.043 40.816 40.800 -0.045 0.000 0.958 215 D HN 0.239 nan 8.370 nan 0.000 0.501 216 K N 0.851 121.147 120.400 -0.172 0.000 2.044 216 K HA -0.149 4.117 4.320 -0.090 0.000 0.210 216 K C 1.491 177.969 176.600 -0.204 0.000 1.049 216 K CA 1.238 57.389 56.287 -0.226 0.000 0.927 216 K CB 0.142 32.584 32.500 -0.098 0.000 0.713 216 K HN -0.037 nan 8.250 nan 0.000 0.443 217 T N 0.931 115.425 114.554 -0.101 0.000 2.684 217 T HA -0.184 4.112 4.350 -0.090 0.000 0.267 217 T C 1.730 176.384 174.700 -0.077 0.000 1.036 217 T CA 1.716 63.779 62.100 -0.061 0.000 1.148 217 T CB -0.196 68.659 68.868 -0.021 0.000 0.863 217 T HN 0.447 nan 8.240 nan 0.000 0.436 218 E N 0.612 120.769 120.200 -0.072 0.000 2.028 218 E HA -0.081 4.215 4.350 -0.090 0.000 0.191 218 E C 2.232 178.767 176.600 -0.109 0.000 0.988 218 E CA 0.812 57.185 56.400 -0.045 0.000 0.799 218 E CB -0.165 29.551 29.700 0.027 0.000 0.755 218 E HN 0.398 nan 8.360 nan 0.000 0.447 219 L N 1.279 122.382 121.223 -0.200 0.000 2.131 219 L HA -0.187 4.099 4.340 -0.090 0.000 0.210 219 L C 2.651 179.344 176.870 -0.296 0.000 1.092 219 L CA 1.053 55.756 54.840 -0.228 0.000 0.759 219 L CB -0.810 40.906 42.059 -0.571 0.000 0.903 219 L HN 0.358 nan 8.230 nan 0.000 0.435 220 N N 0.359 118.805 118.700 -0.424 0.000 2.120 220 N HA -0.261 4.425 4.740 -0.090 0.000 0.188 220 N C 1.966 177.437 175.510 -0.065 0.000 1.024 220 N CA 1.479 54.438 53.050 -0.150 0.000 0.852 220 N CB 0.160 38.647 38.487 -0.000 0.000 1.003 220 N HN 0.293 nan 8.380 nan 0.000 0.424 221 Q N 0.968 120.714 119.800 -0.090 0.000 2.119 221 Q HA -0.025 4.261 4.340 -0.090 0.000 0.201 221 Q C 1.966 177.864 176.000 -0.169 0.000 0.972 221 Q CA 1.307 57.050 55.803 -0.100 0.000 0.847 221 Q CB -0.357 28.349 28.738 -0.054 0.000 0.903 221 Q HN 0.171 nan 8.270 nan 0.000 0.433 222 V N 0.932 120.734 119.914 -0.187 0.000 2.343 222 V HA -0.252 3.814 4.120 -0.090 0.000 0.247 222 V C 2.346 178.263 176.094 -0.294 0.000 1.051 222 V CA 1.800 63.946 62.300 -0.256 0.000 1.036 222 V CB -1.318 30.367 31.823 -0.231 0.000 0.654 222 V HN 0.541 nan 8.190 nan 0.000 0.451 223 A N -0.258 122.423 122.820 -0.232 0.000 1.902 223 A HA -0.273 3.993 4.320 -0.090 0.000 0.217 223 A C 2.341 179.587 177.584 -0.563 0.000 1.181 223 A CA 2.211 54.059 52.037 -0.315 0.000 0.623 223 A CB -0.513 18.531 19.000 0.073 0.000 0.818 223 A HN 0.527 nan 8.150 nan 0.000 0.443 224 K N -0.181 119.760 120.400 -0.764 0.000 2.063 224 K HA -0.135 4.130 4.320 -0.090 0.000 0.208 224 K C 2.196 178.562 176.600 -0.390 0.000 1.048 224 K CA 1.719 57.488 56.287 -0.864 0.000 0.928 224 K CB -0.200 31.983 32.500 -0.529 0.000 0.713 224 K HN 0.429 nan 8.250 nan 0.000 0.442 225 S N 0.375 115.909 115.700 -0.275 0.000 2.368 225 S HA -0.109 4.307 4.470 -0.090 0.000 0.224 225 S C 1.982 176.474 174.600 -0.180 0.000 1.029 225 S CA 1.095 59.188 58.200 -0.178 0.000 0.988 225 S CB -0.196 62.922 63.200 -0.136 0.000 0.838 225 S HN 0.526 nan 8.310 nan 0.000 0.462 226 A N 1.542 124.225 122.820 -0.230 0.000 1.898 226 A HA -0.055 4.211 4.320 -0.090 0.000 0.216 226 A C 2.435 179.920 177.584 -0.165 0.000 1.181 226 A CA 1.672 53.592 52.037 -0.196 0.000 0.620 226 A CB -1.018 17.835 19.000 -0.245 0.000 0.819 226 A HN 0.518 nan 8.150 nan 0.000 0.442 227 V N -2.343 117.457 119.914 -0.190 0.000 2.427 227 V HA -0.046 4.019 4.120 -0.090 0.000 0.248 227 V C 2.511 178.565 176.094 -0.068 0.000 1.051 227 V CA 1.779 64.009 62.300 -0.117 0.000 1.048 227 V CB -1.500 30.324 31.823 0.003 0.000 0.666 227 V HN 0.484 nan 8.190 nan 0.000 0.456 228 A N 0.785 123.559 122.820 -0.078 0.000 1.898 228 A HA 0.124 4.389 4.320 -0.090 0.000 0.216 228 A C 2.494 180.047 177.584 -0.052 0.000 1.181 228 A CA 2.232 54.243 52.037 -0.043 0.000 0.620 228 A CB -1.025 17.946 19.000 -0.048 0.000 0.819 228 A HN 0.911 nan 8.150 nan 0.000 0.442 229 A N -0.266 122.506 122.820 -0.080 0.000 1.877 229 A HA -0.059 4.207 4.320 -0.090 0.000 0.216 229 A C 2.215 179.753 177.584 -0.077 0.000 1.186 229 A CA 1.496 53.482 52.037 -0.084 0.000 0.620 229 A CB -0.705 18.228 19.000 -0.111 0.000 0.822 229 A HN 0.617 nan 8.150 nan 0.000 0.443 230 L N -0.381 120.790 121.223 -0.087 0.000 2.012 230 L HA -0.227 4.059 4.340 -0.090 0.000 0.210 230 L C 2.538 179.391 176.870 -0.029 0.000 1.073 230 L CA 2.448 57.239 54.840 -0.082 0.000 0.748 230 L CB -0.263 41.683 42.059 -0.188 0.000 0.891 230 L HN 0.490 nan 8.230 nan 0.000 0.431 231 K N -0.498 119.897 120.400 -0.009 0.000 2.211 231 K HA -0.179 4.087 4.320 -0.090 0.000 0.203 231 K C 2.194 178.804 176.600 0.017 0.000 1.050 231 K CA 1.341 57.654 56.287 0.045 0.000 0.945 231 K CB -0.108 32.430 32.500 0.064 0.000 0.732 231 K HN 0.565 nan 8.250 nan 0.000 0.451 232 S N 0.579 116.267 115.700 -0.020 0.000 2.419 232 S HA -0.178 4.238 4.470 -0.090 0.000 0.235 232 S C 1.853 176.401 174.600 -0.088 0.000 1.019 232 S CA 0.968 59.144 58.200 -0.041 0.000 0.982 232 S CB -0.303 62.867 63.200 -0.049 0.000 0.789 232 S HN 0.280 nan 8.310 nan 0.000 0.490 233 L N 0.162 121.300 121.223 -0.142 0.000 2.007 233 L HA 0.251 4.537 4.340 -0.090 0.000 0.205 233 L C 1.681 178.266 176.870 -0.475 0.000 1.073 233 L CA 1.695 56.321 54.840 -0.358 0.000 0.744 233 L CB -0.691 41.083 42.059 -0.477 0.000 0.898 233 L HN 0.435 nan 8.230 nan 0.000 0.435 234 Y N -1.628 118.689 120.300 0.028 0.000 2.500 234 Y HA 0.428 4.924 4.550 -0.090 0.000 0.246 234 Y C 1.510 177.435 175.900 0.042 0.000 1.146 234 Y CA 0.156 58.275 58.100 0.032 0.000 1.230 234 Y CB 0.525 39.004 38.460 0.032 0.000 1.214 234 Y HN 0.239 nan 8.280 nan 0.000 0.526 235 G N 0.661 109.549 108.800 0.147 0.000 2.143 235 G HA2 -0.282 3.623 3.960 -0.090 0.000 0.249 235 G HA3 -0.282 3.623 3.960 -0.090 0.000 0.249 235 G C 0.122 175.111 174.900 0.148 0.000 0.981 235 G CA 0.261 45.434 45.100 0.121 0.000 0.665 235 G HN 0.221 nan 8.290 nan 0.000 0.528 236 T N 1.795 116.467 114.554 0.196 0.000 2.867 236 T HA 0.426 4.722 4.350 -0.090 0.000 0.297 236 T C 0.665 175.524 174.700 0.266 0.000 0.989 236 T CA 0.851 63.090 62.100 0.232 0.000 1.159 236 T CB 1.116 70.164 68.868 0.301 0.000 0.928 236 T HN 0.294 nan 8.240 nan 0.000 0.538 237 S N 3.003 118.840 115.700 0.229 0.000 2.452 237 S HA 0.441 4.857 4.470 -0.090 0.000 0.284 237 S C -0.817 173.954 174.600 0.285 0.000 1.171 237 S CA -0.574 57.761 58.200 0.226 0.000 1.064 237 S CB 0.154 63.430 63.200 0.127 0.000 0.967 237 S HN 0.518 nan 8.310 nan 0.000 0.484 238 Y N 1.801 122.166 120.300 0.109 0.000 2.509 238 Y HA 0.483 4.982 4.550 -0.085 0.000 0.341 238 Y C 0.507 176.483 175.900 0.126 0.000 1.038 238 Y CA -0.905 57.266 58.100 0.119 0.000 1.089 238 Y CB 1.355 39.899 38.460 0.141 0.000 1.241 238 Y HN 0.461 nan 8.280 nan 0.000 0.468 239 K N 1.903 122.417 120.400 0.189 0.000 2.185 239 K HA 0.561 4.827 4.320 -0.090 0.000 0.240 239 K C -1.669 175.035 176.600 0.173 0.000 0.983 239 K CA -0.875 55.468 56.287 0.092 0.000 0.873 239 K CB 2.044 34.517 32.500 -0.045 0.000 1.118 239 K HN 0.617 nan 8.250 nan 0.000 0.441 240 Y N -2.573 117.755 120.300 0.046 0.000 2.615 240 Y HA 0.792 5.292 4.550 -0.083 0.000 0.341 240 Y C -0.214 175.674 175.900 -0.019 0.000 1.089 240 Y CA -0.973 57.148 58.100 0.034 0.000 1.049 240 Y CB 1.819 40.335 38.460 0.093 0.000 1.296 240 Y HN 0.731 nan 8.280 nan 0.000 0.470 241 G N 0.295 109.069 108.800 -0.044 0.000 2.343 241 G HA2 0.410 4.315 3.960 -0.090 0.000 0.289 241 G HA3 0.410 4.315 3.960 -0.090 0.000 0.289 241 G C -1.366 172.948 174.900 -0.977 0.000 1.295 241 G CA -0.583 44.299 45.100 -0.363 0.000 0.869 241 G HN 1.312 nan 8.290 nan 0.000 0.522 242 S N -0.796 114.367 115.700 -0.896 0.000 2.592 242 S HA 0.486 4.902 4.470 -0.090 0.000 0.271 242 S C 1.657 176.033 174.600 -0.373 0.000 1.326 242 S CA 0.030 57.779 58.200 -0.753 0.000 1.024 242 S CB 1.017 64.016 63.200 -0.335 0.000 0.921 242 S HN 0.681 nan 8.310 nan 0.000 0.527 243 I N 1.456 121.873 120.570 -0.254 0.000 2.127 243 I HA -0.190 3.926 4.170 -0.090 0.000 0.241 243 I C 2.418 178.479 176.117 -0.095 0.000 1.075 243 I CA 1.664 62.879 61.300 -0.141 0.000 1.334 243 I CB -0.363 37.599 38.000 -0.064 0.000 1.040 243 I HN 0.734 nan 8.210 nan 0.000 0.405 244 I N 0.632 121.170 120.570 -0.054 0.000 2.361 244 I HA -0.300 3.815 4.170 -0.090 0.000 0.251 244 I C 2.506 178.632 176.117 0.015 0.000 1.133 244 I CA 1.968 63.268 61.300 -0.000 0.000 1.413 244 I CB -0.065 37.937 38.000 0.004 0.000 1.073 244 I HN 0.417 nan 8.210 nan 0.000 0.424 245 T N -4.088 110.444 114.554 -0.038 0.000 3.081 245 T HA 0.039 4.334 4.350 -0.090 0.000 0.255 245 T C 1.397 176.076 174.700 -0.034 0.000 1.113 245 T CA 1.053 63.142 62.100 -0.019 0.000 1.082 245 T CB -0.132 68.709 68.868 -0.045 0.000 0.939 245 T HN 0.241 nan 8.240 nan 0.000 0.506 246 T N 2.195 116.693 114.554 -0.095 0.000 3.046 246 T HA 0.339 4.635 4.350 -0.090 0.000 0.242 246 T C 1.468 176.025 174.700 -0.239 0.000 1.018 246 T CA 0.538 62.553 62.100 -0.141 0.000 1.131 246 T CB -0.056 68.708 68.868 -0.174 0.000 0.904 246 T HN 0.672 nan 8.240 nan 0.000 0.459 247 I N -2.055 118.338 120.570 -0.295 0.000 3.966 247 I HA 0.418 4.534 4.170 -0.090 0.000 0.324 247 I C -0.985 174.775 176.117 -0.596 0.000 1.517 247 I CA -1.100 59.843 61.300 -0.596 0.000 1.117 247 I CB 0.202 37.978 38.000 -0.374 0.000 1.190 247 I HN 0.020 nan 8.210 nan 0.000 0.466 248 Y N -0.622 119.651 120.300 -0.045 0.000 2.500 248 Y HA -0.240 4.256 4.550 -0.089 0.000 0.115 248 Y C 0.390 176.279 175.900 -0.019 0.000 1.696 248 Y CA -0.936 57.145 58.100 -0.032 0.000 1.423 248 Y CB -1.076 37.368 38.460 -0.027 0.000 2.068 248 Y HN 0.412 nan 8.280 nan 0.000 0.253 249 Q N 1.278 121.188 119.800 0.183 0.000 2.315 249 Q HA 0.477 4.763 4.340 -0.090 0.000 0.289 249 Q C -0.441 175.619 176.000 0.100 0.000 1.044 249 Q CA 0.756 56.623 55.803 0.107 0.000 0.920 249 Q CB 0.384 29.169 28.738 0.078 0.000 1.214 249 Q HN 0.810 nan 8.270 nan 0.000 0.392 250 A N 2.742 125.620 122.820 0.097 0.000 2.456 250 A HA 0.507 4.773 4.320 -0.090 0.000 0.288 250 A C -0.947 176.716 177.584 0.132 0.000 1.042 250 A CA -0.606 51.488 52.037 0.094 0.000 0.738 250 A CB 1.419 20.461 19.000 0.071 0.000 1.266 250 A HN 0.721 nan 8.150 nan 0.000 0.407 251 S N 0.975 116.741 115.700 0.111 0.000 2.638 251 S HA 0.760 5.176 4.470 -0.090 0.000 0.298 251 S C 0.865 175.524 174.600 0.098 0.000 1.111 251 S CA 0.097 58.361 58.200 0.106 0.000 1.027 251 S CB 1.471 64.685 63.200 0.023 0.000 1.064 251 S HN 2.635 nan 8.310 nan 0.000 0.525 252 G N 0.283 109.146 108.800 0.104 0.000 2.176 252 G HA2 -0.050 3.856 3.960 -0.090 0.000 0.252 252 G HA3 -0.050 3.856 3.960 -0.090 0.000 0.252 252 G C 0.457 175.545 174.900 0.314 0.000 1.024 252 G CA -0.122 45.118 45.100 0.233 0.000 0.755 252 G HN 1.341 nan 8.290 nan 0.000 0.507 253 G N -0.452 108.468 108.800 0.200 0.000 2.476 253 G HA2 0.610 4.516 3.960 -0.090 0.000 0.269 253 G HA3 0.610 4.516 3.960 -0.090 0.000 0.269 253 G C 1.216 176.008 174.900 -0.180 0.000 1.195 253 G CA 0.786 45.930 45.100 0.074 0.000 0.843 253 G HN 1.254 nan 8.290 nan 0.000 0.545 254 S N 1.156 116.481 115.700 -0.625 0.000 2.368 254 S HA -0.198 4.218 4.470 -0.090 0.000 0.224 254 S C 2.293 176.608 174.600 -0.475 0.000 1.029 254 S CA 1.473 58.961 58.200 -1.186 0.000 0.988 254 S CB -0.545 61.897 63.200 -1.263 0.000 0.838 254 S HN 0.851 nan 8.310 nan 0.000 0.462 255 I N -0.533 119.957 120.570 -0.134 0.000 2.830 255 I HA 0.046 4.162 4.170 -0.090 0.000 0.263 255 I C 1.310 177.441 176.117 0.024 0.000 1.230 255 I CA 1.248 62.528 61.300 -0.033 0.000 1.480 255 I CB -0.402 37.668 38.000 0.117 0.000 1.095 255 I HN -0.030 nan 8.210 nan 0.000 0.455 256 D N 0.937 121.415 120.400 0.130 0.000 2.123 256 D HA -0.164 4.422 4.640 -0.090 0.000 0.200 256 D C 1.609 178.096 176.300 0.312 0.000 0.976 256 D CA 1.273 55.492 54.000 0.364 0.000 0.831 256 D CB -0.318 40.797 40.800 0.526 0.000 0.974 256 D HN 0.655 nan 8.370 nan 0.000 0.469 257 W N 2.037 123.340 121.300 0.006 0.000 2.379 257 W HA -0.214 4.391 4.660 -0.091 0.000 0.307 257 W C 2.555 179.000 176.519 -0.125 0.000 1.200 257 W CA 2.680 60.016 57.345 -0.016 0.000 1.297 257 W CB -0.416 29.072 29.460 0.046 0.000 1.140 257 W HN -0.002 nan 8.180 nan 0.000 0.507 258 S N -0.909 114.568 115.700 -0.372 0.000 2.368 258 S HA -0.332 4.083 4.470 -0.090 0.000 0.225 258 S C 1.885 176.206 174.600 -0.464 0.000 1.030 258 S CA 1.355 59.101 58.200 -0.755 0.000 0.999 258 S CB -1.570 61.011 63.200 -1.031 0.000 0.844 258 S HN 0.480 nan 8.310 nan 0.000 0.459 259 Y N 3.226 123.337 120.300 -0.316 0.000 2.224 259 Y HA -0.040 4.453 4.550 -0.095 0.000 0.289 259 Y C 1.966 177.747 175.900 -0.198 0.000 1.146 259 Y CA 1.753 59.714 58.100 -0.232 0.000 1.182 259 Y CB -0.582 37.746 38.460 -0.220 0.000 0.983 259 Y HN 0.225 nan 8.280 nan 0.000 0.524 260 N N -0.121 118.519 118.700 -0.100 0.000 2.512 260 N HA -0.105 4.580 4.740 -0.090 0.000 0.183 260 N C 0.992 176.298 175.510 -0.340 0.000 1.073 260 N CA 0.759 53.733 53.050 -0.127 0.000 0.911 260 N CB -0.149 38.353 38.487 0.026 0.000 0.964 260 N HN 0.455 nan 8.380 nan 0.000 0.447 261 Q N -0.658 118.813 119.800 -0.548 0.000 2.360 261 Q HA 0.244 4.530 4.340 -0.090 0.000 0.202 261 Q C 0.913 176.692 176.000 -0.368 0.000 0.915 261 Q CA 0.121 55.600 55.803 -0.540 0.000 0.943 261 Q CB 0.089 28.305 28.738 -0.870 0.000 1.064 261 Q HN 0.358 nan 8.270 nan 0.000 0.511 262 G N 1.142 109.703 108.800 -0.398 0.000 2.141 262 G HA2 -0.246 3.660 3.960 -0.090 0.000 0.242 262 G HA3 -0.246 3.660 3.960 -0.090 0.000 0.242 262 G C 0.099 174.822 174.900 -0.295 0.000 0.982 262 G CA -0.195 44.694 45.100 -0.351 0.000 0.662 262 G HN 0.356 nan 8.290 nan 0.000 0.527 263 I N 1.192 121.588 120.570 -0.291 0.000 2.269 263 I HA 0.205 4.321 4.170 -0.090 0.000 0.293 263 I C 1.575 177.600 176.117 -0.153 0.000 1.106 263 I CA -0.276 60.960 61.300 -0.106 0.000 1.248 263 I CB 1.168 39.165 38.000 -0.006 0.000 1.444 263 I HN 0.166 nan 8.210 nan 0.000 0.497 264 K N 5.286 125.560 120.400 -0.210 0.000 2.032 264 K HA -0.144 4.122 4.320 -0.090 0.000 0.209 264 K C 0.191 176.625 176.600 -0.277 0.000 1.048 264 K CA 1.538 57.624 56.287 -0.335 0.000 0.927 264 K CB 0.063 32.233 32.500 -0.551 0.000 0.712 264 K HN 0.471 nan 8.250 nan 0.000 0.441 265 Y N 1.442 121.839 120.300 0.161 0.000 2.636 265 Y HA 0.155 4.689 4.550 -0.026 0.000 0.334 265 Y C -0.492 175.544 175.900 0.226 0.000 1.286 265 Y CA -0.669 57.560 58.100 0.215 0.000 1.688 265 Y CB 0.644 39.333 38.460 0.382 0.000 1.662 265 Y HN -0.128 nan 8.280 nan 0.000 0.465 266 S N 3.199 118.904 115.700 0.007 0.000 2.438 266 S HA 0.621 5.037 4.470 -0.090 0.000 0.316 266 S C -0.858 173.639 174.600 -0.172 0.000 1.084 266 S CA -0.539 57.732 58.200 0.118 0.000 1.107 266 S CB 0.292 63.552 63.200 0.100 0.000 0.981 266 S HN 0.330 nan 8.310 nan 0.000 0.466 267 F N 0.650 120.801 119.950 0.336 0.000 2.599 267 F HA 0.504 4.974 4.527 -0.095 0.000 0.311 267 F C 0.330 176.302 175.800 0.287 0.000 1.076 267 F CA -0.716 57.433 58.000 0.248 0.000 0.937 267 F CB 2.215 41.326 39.000 0.185 0.000 1.282 267 F HN 0.221 nan 8.300 nan 0.000 0.460 268 T N 2.170 116.963 114.554 0.399 0.000 2.824 268 T HA 0.541 4.837 4.350 -0.090 0.000 0.282 268 T C -1.106 173.782 174.700 0.314 0.000 0.993 268 T CA -0.476 61.852 62.100 0.380 0.000 0.967 268 T CB 0.739 69.752 68.868 0.242 0.000 0.960 268 T HN 0.211 nan 8.240 nan 0.000 0.441 269 F N 1.879 122.035 119.950 0.343 0.000 2.421 269 F HA 0.392 4.859 4.527 -0.100 0.000 0.337 269 F C 0.968 176.965 175.800 0.330 0.000 1.105 269 F CA -0.708 57.497 58.000 0.342 0.000 1.049 269 F CB 1.384 40.583 39.000 0.331 0.000 1.139 269 F HN 0.441 nan 8.300 nan 0.000 0.479 270 E N 5.013 125.491 120.200 0.462 0.000 2.145 270 E HA 0.350 4.646 4.350 -0.090 0.000 0.262 270 E C -0.571 176.216 176.600 0.312 0.000 0.883 270 E CA -0.382 56.209 56.400 0.319 0.000 0.748 270 E CB 1.693 31.474 29.700 0.134 0.000 1.140 270 E HN 0.490 nan 8.360 nan 0.000 0.417 271 L N 1.621 123.056 121.223 0.354 0.000 2.598 271 L HA 0.376 4.662 4.340 -0.090 0.000 0.202 271 L C 1.141 178.141 176.870 0.216 0.000 1.190 271 L CA -0.795 54.254 54.840 0.347 0.000 0.869 271 L CB 0.097 42.337 42.059 0.303 0.000 1.529 271 L HN 0.338 nan 8.230 nan 0.000 0.520 272 R N 0.487 121.109 120.500 0.204 0.000 2.756 272 R HA -0.003 4.283 4.340 -0.090 0.000 0.264 272 R C -0.635 175.736 176.300 0.118 0.000 1.026 272 R CA -0.199 55.977 56.100 0.127 0.000 1.121 272 R CB 0.148 30.516 30.300 0.113 0.000 0.999 272 R HN 0.622 nan 8.270 nan 0.000 0.449 273 D N -0.573 119.829 120.400 0.002 0.000 2.443 273 D HA 0.018 4.604 4.640 -0.090 0.000 0.249 273 D C 0.915 177.209 176.300 -0.011 0.000 1.218 273 D CA -0.187 53.801 54.000 -0.020 0.000 1.108 273 D CB -0.429 40.346 40.800 -0.042 0.000 1.197 273 D HN 0.490 nan 8.370 nan 0.000 0.600 274 T N -5.666 108.855 114.554 -0.055 0.000 3.054 274 T HA 0.508 4.804 4.350 -0.090 0.000 0.255 274 T C 1.221 175.926 174.700 0.007 0.000 1.035 274 T CA 0.403 62.519 62.100 0.026 0.000 0.941 274 T CB 0.082 68.941 68.868 -0.014 0.000 1.026 274 T HN 0.854 nan 8.240 nan 0.000 0.533 275 G N 1.149 109.767 108.800 -0.302 0.000 2.902 275 G HA2 -0.118 3.787 3.960 -0.090 0.000 0.215 275 G HA3 -0.118 3.787 3.960 -0.090 0.000 0.215 275 G C 0.867 175.540 174.900 -0.378 0.000 0.976 275 G CA 0.195 45.066 45.100 -0.381 0.000 0.794 275 G HN 0.398 nan 8.290 nan 0.000 0.557 276 R N -0.543 119.747 120.500 -0.350 0.000 2.070 276 R HA -0.006 4.280 4.340 -0.090 0.000 0.232 276 R C 1.864 177.839 176.300 -0.542 0.000 1.138 276 R CA 2.093 57.932 56.100 -0.435 0.000 0.936 276 R CB -0.200 29.803 30.300 -0.495 0.000 0.839 276 R HN 0.414 nan 8.270 nan 0.000 0.429 277 Y N -0.748 119.387 120.300 -0.275 0.000 2.507 277 Y HA 0.275 4.770 4.550 -0.091 0.000 0.263 277 Y C 1.570 177.227 175.900 -0.405 0.000 1.093 277 Y CA 0.502 58.450 58.100 -0.254 0.000 1.285 277 Y CB 0.200 38.558 38.460 -0.170 0.000 1.115 277 Y HN 0.489 nan 8.280 nan 0.000 0.533 278 G N 0.943 109.363 108.800 -0.634 0.000 2.591 278 G HA2 -0.391 3.515 3.960 -0.090 0.000 0.298 278 G HA3 -0.391 3.515 3.960 -0.090 0.000 0.298 278 G C 0.768 175.278 174.900 -0.651 0.000 1.195 278 G CA 0.709 45.002 45.100 -1.345 0.000 0.989 278 G HN 0.206 nan 8.290 nan 0.000 0.551 279 F N 0.869 120.797 119.950 -0.037 0.000 2.365 279 F HA 0.267 4.739 4.527 -0.091 0.000 0.300 279 F C 2.141 177.873 175.800 -0.113 0.000 1.090 279 F CA 0.941 58.958 58.000 0.028 0.000 1.408 279 F CB -0.169 38.839 39.000 0.013 0.000 1.060 279 F HN 0.140 nan 8.300 nan 0.000 0.534 280 L N 1.434 122.660 121.223 0.004 0.000 2.990 280 L HA 0.189 4.475 4.340 -0.090 0.000 0.231 280 L C -0.183 176.662 176.870 -0.043 0.000 1.341 280 L CA -0.584 54.211 54.840 -0.075 0.000 1.208 280 L CB -0.416 41.604 42.059 -0.065 0.000 1.571 280 L HN 0.007 nan 8.230 nan 0.000 0.453 281 L N 2.538 123.765 121.223 0.006 0.000 2.513 281 L HA 0.233 4.519 4.340 -0.090 0.000 0.272 281 L C -1.903 174.986 176.870 0.031 0.000 1.187 281 L CA -0.952 53.896 54.840 0.013 0.000 0.895 281 L CB 0.169 42.297 42.059 0.115 0.000 1.147 281 L HN 0.017 nan 8.230 nan 0.000 0.483 282 P HA 0.009 nan 4.420 nan 0.000 0.265 282 P C -0.054 177.248 177.300 0.003 0.000 1.187 282 P CA 0.248 63.263 63.100 -0.141 0.000 0.766 282 P CB 0.673 32.163 31.700 -0.351 0.000 0.820 283 A N 2.630 125.467 122.820 0.029 0.000 2.070 283 A HA -0.157 4.108 4.320 -0.090 0.000 0.220 283 A C 2.015 179.485 177.584 -0.191 0.000 1.159 283 A CA 1.866 53.791 52.037 -0.186 0.000 0.656 283 A CB -1.445 17.440 19.000 -0.193 0.000 0.800 283 A HN 0.604 nan 8.150 nan 0.000 0.453 284 S N -0.770 114.850 115.700 -0.133 0.000 2.507 284 S HA -0.141 4.275 4.470 -0.090 0.000 0.235 284 S C 1.485 176.000 174.600 -0.143 0.000 0.988 284 S CA 1.175 59.299 58.200 -0.127 0.000 0.944 284 S CB -0.301 62.834 63.200 -0.108 0.000 0.762 284 S HN 0.712 nan 8.310 nan 0.000 0.526 285 Q N -0.127 119.588 119.800 -0.141 0.000 2.319 285 Q HA 0.359 4.645 4.340 -0.090 0.000 0.202 285 Q C 1.539 177.450 176.000 -0.149 0.000 0.896 285 Q CA -0.084 55.634 55.803 -0.141 0.000 0.942 285 Q CB -0.071 28.611 28.738 -0.095 0.000 1.083 285 Q HN 0.591 nan 8.270 nan 0.000 0.510 286 I N 0.595 121.059 120.570 -0.177 0.000 2.127 286 I HA -0.327 3.788 4.170 -0.090 0.000 0.241 286 I C 2.098 178.062 176.117 -0.254 0.000 1.075 286 I CA 1.526 62.705 61.300 -0.202 0.000 1.334 286 I CB -0.147 37.685 38.000 -0.280 0.000 1.040 286 I HN 0.221 nan 8.210 nan 0.000 0.405 287 I N 0.359 120.776 120.570 -0.255 0.000 2.202 287 I HA -0.169 3.947 4.170 -0.090 0.000 0.242 287 I C -0.463 175.429 176.117 -0.374 0.000 1.091 287 I CA 1.411 62.488 61.300 -0.371 0.000 1.368 287 I CB -1.530 36.357 38.000 -0.188 0.000 1.058 287 I HN 0.152 nan 8.210 nan 0.000 0.410 288 P HA -0.126 nan 4.420 nan 0.000 0.215 288 P C 1.640 178.848 177.300 -0.154 0.000 1.153 288 P CA 1.565 64.493 63.100 -0.288 0.000 0.853 288 P CB -0.118 31.204 31.700 -0.630 0.000 0.788 289 T N -0.543 113.909 114.554 -0.170 0.000 2.708 289 T HA -0.135 4.161 4.350 -0.090 0.000 0.266 289 T C 1.905 176.532 174.700 -0.121 0.000 1.037 289 T CA 1.715 63.773 62.100 -0.069 0.000 1.146 289 T CB -0.965 67.882 68.868 -0.035 0.000 0.865 289 T HN 0.041 nan 8.240 nan 0.000 0.435 290 A N 1.352 123.977 122.820 -0.326 0.000 1.902 290 A HA -0.171 4.095 4.320 -0.090 0.000 0.217 290 A C 2.286 179.601 177.584 -0.448 0.000 1.181 290 A CA 1.579 53.335 52.037 -0.469 0.000 0.623 290 A CB -0.663 17.791 19.000 -0.911 0.000 0.818 290 A HN 0.557 nan 8.150 nan 0.000 0.443 291 Q N -0.410 119.027 119.800 -0.604 0.000 2.084 291 Q HA -0.223 4.062 4.340 -0.090 0.000 0.202 291 Q C 2.135 178.193 176.000 0.097 0.000 0.978 291 Q CA 1.701 57.357 55.803 -0.244 0.000 0.844 291 Q CB -0.258 28.432 28.738 -0.080 0.000 0.898 291 Q HN 0.968 nan 8.270 nan 0.000 0.426 292 E N -0.005 120.265 120.200 0.116 0.000 2.152 292 E HA -0.118 4.178 4.350 -0.090 0.000 0.192 292 E C 1.599 178.249 176.600 0.083 0.000 0.983 292 E CA 1.466 57.937 56.400 0.118 0.000 0.818 292 E CB -0.193 29.625 29.700 0.197 0.000 0.758 292 E HN 0.105 nan 8.360 nan 0.000 0.467 293 T N 1.003 115.622 114.554 0.108 0.000 2.821 293 T HA -0.177 4.119 4.350 -0.090 0.000 0.267 293 T C 1.210 176.013 174.700 0.173 0.000 1.046 293 T CA 1.165 63.314 62.100 0.081 0.000 1.139 293 T CB -0.543 68.372 68.868 0.078 0.000 0.871 293 T HN 0.435 nan 8.240 nan 0.000 0.454 294 W N 1.962 123.350 121.300 0.147 0.000 2.338 294 W HA -0.148 4.467 4.660 -0.075 0.000 0.304 294 W C 1.494 177.984 176.519 -0.048 0.000 1.212 294 W CA 0.819 58.172 57.345 0.014 0.000 1.264 294 W CB -0.389 29.181 29.460 0.184 0.000 1.142 294 W HN 0.232 nan 8.180 nan 0.000 0.512 295 L N 0.721 121.843 121.223 -0.169 0.000 2.083 295 L HA -0.149 4.137 4.340 -0.090 0.000 0.209 295 L C 2.798 179.502 176.870 -0.276 0.000 1.083 295 L CA 1.597 56.257 54.840 -0.300 0.000 0.752 295 L CB -1.529 40.456 42.059 -0.122 0.000 0.899 295 L HN 0.095 nan 8.230 nan 0.000 0.433 296 G N -0.596 108.113 108.800 -0.151 0.000 2.394 296 G HA2 -0.153 3.753 3.960 -0.090 0.000 0.215 296 G HA3 -0.153 3.753 3.960 -0.090 0.000 0.215 296 G C 1.605 176.483 174.900 -0.037 0.000 1.165 296 G CA 0.670 45.747 45.100 -0.038 0.000 0.784 296 G HN 0.161 nan 8.290 nan 0.000 0.535 297 V N 0.741 120.560 119.914 -0.159 0.000 2.358 297 V HA -0.112 3.954 4.120 -0.090 0.000 0.246 297 V C 2.679 178.575 176.094 -0.329 0.000 1.047 297 V CA 1.557 63.756 62.300 -0.169 0.000 1.035 297 V CB -0.376 31.325 31.823 -0.203 0.000 0.658 297 V HN 0.345 nan 8.190 nan 0.000 0.452 298 L N 0.077 120.887 121.223 -0.688 0.000 2.042 298 L HA -0.163 4.123 4.340 -0.090 0.000 0.210 298 L C 2.430 179.092 176.870 -0.347 0.000 1.076 298 L CA 2.449 56.869 54.840 -0.701 0.000 0.749 298 L CB -1.055 40.365 42.059 -1.066 0.000 0.893 298 L HN 0.339 nan 8.230 nan 0.000 0.432 299 T N -0.073 114.307 114.554 -0.290 0.000 2.720 299 T HA -0.173 4.123 4.350 -0.090 0.000 0.268 299 T C 1.961 176.571 174.700 -0.150 0.000 1.037 299 T CA 2.079 64.066 62.100 -0.188 0.000 1.144 299 T CB -0.316 68.450 68.868 -0.171 0.000 0.864 299 T HN 0.346 nan 8.240 nan 0.000 0.444 300 I N 0.578 121.053 120.570 -0.158 0.000 2.252 300 I HA -0.144 3.972 4.170 -0.090 0.000 0.245 300 I C 2.499 178.559 176.117 -0.096 0.000 1.102 300 I CA 1.216 62.431 61.300 -0.142 0.000 1.385 300 I CB -0.335 37.588 38.000 -0.128 0.000 1.064 300 I HN 0.255 nan 8.210 nan 0.000 0.414 301 M N -0.056 119.493 119.600 -0.085 0.000 2.159 301 M HA -0.222 4.204 4.480 -0.090 0.000 0.263 301 M C 2.094 178.340 176.300 -0.089 0.000 1.063 301 M CA 1.776 57.038 55.300 -0.063 0.000 1.110 301 M CB -0.524 32.044 32.600 -0.054 0.000 1.374 301 M HN 0.191 nan 8.290 nan 0.000 0.411 302 E N -0.681 119.459 120.200 -0.100 0.000 2.110 302 E HA -0.248 4.048 4.350 -0.090 0.000 0.193 302 E C 1.806 178.344 176.600 -0.103 0.000 0.988 302 E CA 1.283 57.628 56.400 -0.092 0.000 0.804 302 E CB -0.210 29.438 29.700 -0.088 0.000 0.745 302 E HN 0.561 nan 8.360 nan 0.000 0.458 303 H N -0.431 118.519 119.070 -0.198 0.000 2.462 303 H HA -0.061 4.445 4.556 -0.083 0.000 0.292 303 H C 2.262 177.368 175.328 -0.370 0.000 1.049 303 H CA 1.836 57.739 56.048 -0.243 0.000 1.334 303 H CB 0.219 29.828 29.762 -0.255 0.000 1.404 303 H HN 0.185 nan 8.280 nan 0.000 0.544 304 T N -2.826 111.540 114.554 -0.313 0.000 2.896 304 T HA -0.094 4.201 4.350 -0.090 0.000 0.263 304 T C 2.121 176.764 174.700 -0.096 0.000 1.050 304 T CA 0.907 62.815 62.100 -0.320 0.000 1.140 304 T CB -0.828 67.937 68.868 -0.172 0.000 0.877 304 T HN 0.182 nan 8.240 nan 0.000 0.457 305 V N 2.574 122.433 119.914 -0.092 0.000 2.358 305 V HA -0.091 3.974 4.120 -0.090 0.000 0.246 305 V C 1.924 177.978 176.094 -0.066 0.000 1.047 305 V CA 1.982 64.246 62.300 -0.059 0.000 1.035 305 V CB -0.779 31.003 31.823 -0.068 0.000 0.658 305 V HN 0.522 nan 8.190 nan 0.000 0.452 306 N N 0.667 119.298 118.700 -0.115 0.000 2.461 306 N HA 0.034 4.720 4.740 -0.090 0.000 0.188 306 N C 0.596 176.036 175.510 -0.118 0.000 1.134 306 N CA 0.266 53.242 53.050 -0.125 0.000 0.878 306 N CB -0.186 38.197 38.487 -0.173 0.000 0.972 306 N HN 0.591 nan 8.380 nan 0.000 0.456 307 N N 0.000 118.653 118.700 -0.079 0.000 1.763 307 N HA 0.000 4.686 4.740 -0.090 0.000 0.220 307 N CA 0.000 53.066 53.050 0.027 0.000 0.885 307 N CB 0.000 38.594 38.487 0.178 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667