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 1pa6_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 9 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 9 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 10 Q N 2.237 122.010 119.800 -0.045 0.000 2.271 10 Q HA 0.066 4.405 4.340 -0.001 0.000 0.273 10 Q C 0.229 176.155 176.000 -0.123 0.000 1.051 10 Q CA 0.954 56.708 55.803 -0.081 0.000 0.901 10 Q CB 1.056 29.763 28.738 -0.052 0.000 1.174 10 Q HN 0.737 nan 8.270 nan 0.000 0.385 11 Q N 1.744 121.402 119.800 -0.236 0.000 2.331 11 Q HA 0.060 4.399 4.340 -0.001 0.000 0.203 11 Q C -0.069 175.687 176.000 -0.407 0.000 0.944 11 Q CA 0.524 56.139 55.803 -0.314 0.000 0.892 11 Q CB 0.474 28.942 28.738 -0.449 0.000 0.983 11 Q HN 0.590 nan 8.270 nan 0.000 0.482 12 S N -0.264 115.176 115.700 -0.434 0.000 2.439 12 S HA 0.389 4.859 4.470 -0.001 0.000 0.282 12 S C 0.820 175.374 174.600 -0.077 0.000 1.170 12 S CA -0.198 57.876 58.200 -0.210 0.000 1.054 12 S CB 1.237 64.440 63.200 0.005 0.000 0.956 12 S HN 0.319 nan 8.310 nan 0.000 0.490 13 A N 5.934 128.707 122.820 -0.078 0.000 1.877 13 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 13 A C 1.733 179.381 177.584 0.106 0.000 1.186 13 A CA 1.180 53.207 52.037 -0.017 0.000 0.620 13 A CB -0.916 18.043 19.000 -0.069 0.000 0.822 13 A HN 0.915 nan 8.150 nan 0.000 0.443 14 F N -0.155 119.737 119.950 -0.097 0.000 2.102 14 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 14 F C 2.491 178.033 175.800 -0.429 0.000 1.105 14 F CA 1.476 59.307 58.000 -0.281 0.000 1.239 14 F CB -0.145 38.615 39.000 -0.400 0.000 0.991 14 F HN 0.211 nan 8.300 nan 0.000 0.474 15 K N 0.795 121.059 120.400 -0.227 0.000 2.063 15 K HA -0.291 4.028 4.320 -0.001 0.000 0.208 15 K C 2.127 178.618 176.600 -0.182 0.000 1.048 15 K CA 1.808 57.827 56.287 -0.447 0.000 0.928 15 K CB -0.255 32.031 32.500 -0.356 0.000 0.713 15 K HN 0.259 nan 8.250 nan 0.000 0.442 16 Q N 0.500 120.278 119.800 -0.038 0.000 2.016 16 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 16 Q C 2.171 178.253 176.000 0.136 0.000 0.978 16 Q CA 1.599 57.430 55.803 0.047 0.000 0.833 16 Q CB -0.079 28.692 28.738 0.054 0.000 0.895 16 Q HN 0.361 nan 8.270 nan 0.000 0.427 17 L N -0.416 120.931 121.223 0.207 0.000 1.989 17 L HA -0.229 4.111 4.340 -0.001 0.000 0.211 17 L C 2.365 179.447 176.870 0.353 0.000 1.071 17 L CA 1.359 56.391 54.840 0.320 0.000 0.749 17 L CB -0.659 41.649 42.059 0.414 0.000 0.890 17 L HN 0.329 nan 8.230 nan 0.000 0.431 18 Y N -0.120 120.200 120.300 0.034 0.000 2.352 18 Y HA -0.161 4.389 4.550 -0.001 0.000 0.292 18 Y C 2.823 178.916 175.900 0.323 0.000 1.136 18 Y CA 1.107 59.267 58.100 0.100 0.000 1.227 18 Y CB -1.159 37.215 38.460 -0.143 0.000 0.991 18 Y HN 0.143 nan 8.280 nan 0.000 0.545 19 T N -0.556 114.223 114.554 0.375 0.000 2.812 19 T HA -0.135 4.214 4.350 -0.001 0.000 0.264 19 T C 1.701 176.568 174.700 0.279 0.000 1.042 19 T CA 1.422 63.741 62.100 0.365 0.000 1.140 19 T CB -0.106 68.885 68.868 0.205 0.000 0.870 19 T HN 0.393 nan 8.240 nan 0.000 0.445 20 E N 0.441 120.769 120.200 0.214 0.000 2.150 20 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 20 E C 2.086 178.770 176.600 0.140 0.000 0.985 20 E CA 0.483 56.980 56.400 0.162 0.000 0.814 20 E CB -0.164 29.618 29.700 0.137 0.000 0.752 20 E HN 0.207 nan 8.360 nan 0.000 0.466 21 L N 0.131 121.435 121.223 0.136 0.000 2.017 21 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 21 L C 1.892 178.680 176.870 -0.138 0.000 1.073 21 L CA 1.720 56.557 54.840 -0.005 0.000 0.745 21 L CB -0.447 41.546 42.059 -0.111 0.000 0.894 21 L HN 0.031 nan 8.230 nan 0.000 0.432 22 F N -0.101 119.776 119.950 -0.122 0.000 2.146 22 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 22 F C 2.181 177.929 175.800 -0.087 0.000 1.096 22 F CA 1.261 59.068 58.000 -0.322 0.000 1.275 22 F CB -0.523 38.260 39.000 -0.362 0.000 1.008 22 F HN 0.193 nan 8.300 nan 0.000 0.480 23 N N 0.047 118.882 118.700 0.226 0.000 2.609 23 N HA -0.097 4.642 4.740 -0.001 0.000 0.190 23 N C 0.033 175.647 175.510 0.173 0.000 1.157 23 N CA 0.650 53.830 53.050 0.216 0.000 0.918 23 N CB -0.366 38.238 38.487 0.195 0.000 0.978 23 N HN 0.299 nan 8.380 nan 0.000 0.448 24 N N 1.118 119.897 118.700 0.132 0.000 2.598 24 N HA -0.008 4.731 4.740 -0.001 0.000 0.309 24 N C -0.601 174.980 175.510 0.119 0.000 1.645 24 N CA 0.034 53.151 53.050 0.111 0.000 0.936 24 N CB 0.331 38.864 38.487 0.077 0.000 1.323 24 N HN 0.309 nan 8.380 nan 0.000 0.497 25 E N -0.768 119.561 120.200 0.215 0.000 2.257 25 E HA -0.295 4.055 4.350 -0.001 0.000 0.224 25 E C 0.675 177.375 176.600 0.166 0.000 1.286 25 E CA 0.741 57.340 56.400 0.333 0.000 0.716 25 E CB -2.175 27.702 29.700 0.296 0.000 1.159 25 E HN 0.403 nan 8.360 nan 0.000 0.367 26 G N 0.462 109.190 108.800 -0.120 0.000 2.180 26 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.263 26 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.263 26 G C -0.063 174.811 174.900 -0.042 0.000 0.989 26 G CA 0.419 45.361 45.100 -0.263 0.000 0.692 26 G HN 0.649 nan 8.290 nan 0.000 0.526 27 D N -0.493 119.932 120.400 0.041 0.000 2.365 27 D HA 0.327 4.966 4.640 -0.001 0.000 0.237 27 D C 1.054 177.421 176.300 0.112 0.000 1.190 27 D CA -0.827 53.223 54.000 0.083 0.000 0.867 27 D CB 0.052 40.899 40.800 0.078 0.000 1.050 27 D HN 0.000 nan 8.370 nan 0.000 0.491 28 F N 3.174 123.099 119.950 -0.041 0.000 2.451 28 F HA -0.146 4.380 4.527 -0.001 0.000 0.299 28 F C 2.278 178.062 175.800 -0.027 0.000 1.101 28 F CA 1.198 59.174 58.000 -0.040 0.000 1.436 28 F CB -0.043 38.928 39.000 -0.049 0.000 1.074 28 F HN 0.371 nan 8.300 nan 0.000 0.553 29 S N -1.004 114.660 115.700 -0.061 0.000 2.489 29 S HA -0.060 4.409 4.470 -0.001 0.000 0.228 29 S C 1.737 176.257 174.600 -0.134 0.000 0.995 29 S CA 0.411 58.520 58.200 -0.152 0.000 0.934 29 S CB -0.441 62.727 63.200 -0.052 0.000 0.771 29 S HN 0.456 nan 8.310 nan 0.000 0.522 30 K N 0.725 121.082 120.400 -0.072 0.000 2.400 30 K HA 0.292 4.611 4.320 -0.001 0.000 0.194 30 K C 0.428 176.998 176.600 -0.050 0.000 1.033 30 K CA 0.014 56.277 56.287 -0.040 0.000 1.021 30 K CB 0.263 32.769 32.500 0.010 0.000 0.808 30 K HN 0.306 nan 8.250 nan 0.000 0.505 31 V N 2.059 121.917 119.914 -0.094 0.000 2.715 31 V HA 0.003 4.123 4.120 -0.001 0.000 0.299 31 V C -0.071 175.967 176.094 -0.094 0.000 1.054 31 V CA -0.097 62.166 62.300 -0.061 0.000 1.077 31 V CB 1.203 33.009 31.823 -0.027 0.000 0.972 31 V HN 0.214 nan 8.190 nan 0.000 0.484 32 S N 4.576 120.262 115.700 -0.022 0.000 2.715 32 S HA -0.075 4.395 4.470 -0.001 0.000 0.318 32 S C 1.475 176.045 174.600 -0.049 0.000 1.242 32 S CA 0.512 58.702 58.200 -0.017 0.000 1.044 32 S CB 0.704 63.920 63.200 0.027 0.000 0.760 32 S HN 1.184 nan 8.310 nan 0.000 0.501 33 S N 2.800 118.465 115.700 -0.058 0.000 2.387 33 S HA -0.151 4.318 4.470 -0.001 0.000 0.226 33 S C 1.435 176.023 174.600 -0.021 0.000 1.026 33 S CA 0.769 58.924 58.200 -0.076 0.000 0.972 33 S CB -0.439 62.720 63.200 -0.069 0.000 0.814 33 S HN 0.875 nan 8.310 nan 0.000 0.477 34 N N 1.928 120.634 118.700 0.011 0.000 2.626 34 N HA -0.020 4.719 4.740 -0.001 0.000 0.193 34 N C 1.076 176.637 175.510 0.084 0.000 1.213 34 N CA 0.518 53.593 53.050 0.042 0.000 0.914 34 N CB -0.380 38.130 38.487 0.039 0.000 0.994 34 N HN 0.492 nan 8.380 nan 0.000 0.447 35 L N -0.693 120.592 121.223 0.104 0.000 2.817 35 L HA 0.205 4.545 4.340 -0.001 0.000 0.248 35 L C 0.863 177.935 176.870 0.336 0.000 1.133 35 L CA -0.014 54.951 54.840 0.207 0.000 0.935 35 L CB 0.291 42.477 42.059 0.212 0.000 1.266 35 L HN -0.072 nan 8.230 nan 0.000 0.535 36 K N 2.250 122.741 120.400 0.151 0.000 2.911 36 K HA 0.087 4.406 4.320 -0.001 0.000 0.239 36 K C 0.084 176.737 176.600 0.088 0.000 1.090 36 K CA -0.076 56.211 56.287 -0.001 0.000 1.225 36 K CB -0.045 32.298 32.500 -0.261 0.000 1.087 36 K HN 0.291 nan 8.250 nan 0.000 0.464 37 K N -0.004 120.589 120.400 0.322 0.000 2.106 37 K HA 0.390 4.710 4.320 -0.001 0.000 0.246 37 K C -2.791 174.110 176.600 0.501 0.000 0.987 37 K CA -2.219 54.245 56.287 0.295 0.000 0.904 37 K CB 0.350 32.980 32.500 0.217 0.000 1.071 37 K HN -0.289 nan 8.250 nan 0.000 0.453 38 P HA -0.086 nan 4.420 nan 0.000 0.264 38 P C -1.050 176.468 177.300 0.364 0.000 1.179 38 P CA 0.370 63.729 63.100 0.430 0.000 0.763 38 P CB 0.314 32.180 31.700 0.276 0.000 0.806 39 L N 3.349 124.752 121.223 0.300 0.000 2.294 39 L HA 0.361 4.700 4.340 -0.001 0.000 0.283 39 L C 0.698 177.650 176.870 0.136 0.000 1.015 39 L CA -0.585 54.334 54.840 0.133 0.000 0.831 39 L CB 1.029 43.039 42.059 -0.081 0.000 1.217 39 L HN 0.269 nan 8.230 nan 0.000 0.420 40 K N 4.226 124.694 120.400 0.113 0.000 2.267 40 K HA 0.491 4.810 4.320 -0.001 0.000 0.282 40 K C -0.934 175.713 176.600 0.079 0.000 1.078 40 K CA -0.434 55.919 56.287 0.109 0.000 0.903 40 K CB 0.594 33.148 32.500 0.091 0.000 1.111 40 K HN 0.754 nan 8.250 nan 0.000 0.475 41 C N 2.527 121.899 119.300 0.119 0.000 2.712 41 C HA 0.424 4.883 4.460 -0.001 0.000 0.308 41 C C -0.675 174.405 174.990 0.150 0.000 1.201 41 C CA -1.624 57.463 59.018 0.115 0.000 1.554 41 C CB -0.158 27.698 27.740 0.194 0.000 2.117 41 C HN 0.826 nan 8.230 nan 0.000 0.480 42 Y N 1.729 122.027 120.300 -0.005 0.000 2.335 42 Y HA 0.517 5.066 4.550 -0.001 0.000 0.331 42 Y C -0.088 175.785 175.900 -0.044 0.000 1.094 42 Y CA -0.435 57.651 58.100 -0.024 0.000 1.253 42 Y CB 0.812 39.235 38.460 -0.062 0.000 1.203 42 Y HN 0.667 nan 8.280 nan 0.000 0.508 43 V N 8.940 128.423 119.914 -0.719 0.000 2.372 43 V HA 0.071 4.191 4.120 -0.001 0.000 0.261 43 V C 1.143 176.575 176.094 -1.103 0.000 1.055 43 V CA -0.179 61.665 62.300 -0.760 0.000 0.930 43 V CB 0.683 32.203 31.823 -0.505 0.000 1.031 43 V HN 0.947 nan 8.190 nan 0.000 0.479 44 K N 3.915 123.846 120.400 -0.782 0.000 2.076 44 K HA 0.060 4.379 4.320 -0.001 0.000 0.204 44 K C 0.421 176.775 176.600 -0.410 0.000 1.051 44 K CA 1.072 57.035 56.287 -0.541 0.000 0.949 44 K CB 0.422 32.725 32.500 -0.328 0.000 0.726 44 K HN 0.799 nan 8.250 nan 0.000 0.443 45 E N -1.600 118.329 120.200 -0.453 0.000 2.413 45 E HA 0.098 4.447 4.350 -0.001 0.000 0.277 45 E C -0.575 175.775 176.600 -0.416 0.000 0.958 45 E CA -0.318 55.890 56.400 -0.320 0.000 0.779 45 E CB 2.097 31.661 29.700 -0.227 0.000 1.278 45 E HN 0.143 nan 8.360 nan 0.000 0.456 46 S N -0.033 115.587 115.700 -0.134 0.000 2.653 46 S HA 0.203 4.672 4.470 -0.001 0.000 0.259 46 S C -0.327 174.491 174.600 0.363 0.000 1.076 46 S CA -0.182 58.111 58.200 0.156 0.000 1.051 46 S CB 0.525 63.876 63.200 0.252 0.000 0.994 46 S HN 0.525 nan 8.310 nan 0.000 0.552 47 Y N 1.427 121.750 120.300 0.039 0.000 2.474 47 Y HA 0.524 5.073 4.550 -0.001 0.000 0.326 47 Y C -2.779 173.074 175.900 -0.080 0.000 1.160 47 Y CA -1.499 56.583 58.100 -0.030 0.000 1.056 47 Y CB 1.269 39.712 38.460 -0.028 0.000 1.330 47 Y HN -0.086 nan 8.280 nan 0.000 0.447 48 P HA 0.052 nan 4.420 nan 0.000 0.233 48 P C -0.816 176.007 177.300 -0.795 0.000 1.167 48 P CA 1.211 63.512 63.100 -1.332 0.000 0.770 48 P CB 0.205 31.231 31.700 -1.124 0.000 0.837 49 H N -1.071 117.903 119.070 -0.161 0.000 2.529 49 H HA 0.250 4.806 4.556 -0.001 0.000 0.348 49 H C -1.094 174.235 175.328 0.002 0.000 1.079 49 H CA -0.929 55.094 56.048 -0.042 0.000 1.198 49 H CB 1.244 31.030 29.762 0.040 0.000 1.521 49 H HN -0.081 nan 8.280 nan 0.000 0.514 50 F N 4.507 124.449 119.950 -0.013 0.000 2.350 50 F HA 0.329 4.855 4.527 -0.001 0.000 0.365 50 F C -0.885 174.852 175.800 -0.106 0.000 1.122 50 F CA -0.514 57.462 58.000 -0.039 0.000 1.139 50 F CB 0.120 39.125 39.000 0.008 0.000 1.220 50 F HN 0.278 nan 8.300 nan 0.000 0.499 51 L N 7.429 128.419 121.223 -0.389 0.000 2.362 51 L HA 0.691 5.031 4.340 -0.001 0.000 0.275 51 L C -0.756 175.890 176.870 -0.373 0.000 0.998 51 L CA -1.275 53.377 54.840 -0.312 0.000 0.820 51 L CB 1.800 43.604 42.059 -0.424 0.000 1.270 51 L HN 0.378 nan 8.230 nan 0.000 0.415 52 V N -0.608 119.224 119.914 -0.138 0.000 2.864 52 V HA 0.897 5.016 4.120 -0.001 0.000 0.314 52 V C -0.038 176.189 176.094 0.223 0.000 1.073 52 V CA -0.359 61.915 62.300 -0.043 0.000 0.956 52 V CB 1.781 33.631 31.823 0.045 0.000 1.023 52 V HN 0.853 nan 8.190 nan 0.000 0.435 53 T N -0.418 114.259 114.554 0.205 0.000 2.940 53 T HA 0.619 4.968 4.350 -0.001 0.000 0.288 53 T C -0.190 174.516 174.700 0.010 0.000 1.045 53 T CA 0.144 62.387 62.100 0.238 0.000 1.018 53 T CB 1.937 70.906 68.868 0.169 0.000 1.151 53 T HN 0.977 nan 8.240 nan 0.000 0.529 54 D N -1.510 118.722 120.400 -0.280 0.000 2.501 54 D HA 0.309 4.949 4.640 -0.001 0.000 0.224 54 D C 1.416 177.561 176.300 -0.258 0.000 1.202 54 D CA 0.163 53.834 54.000 -0.549 0.000 0.829 54 D CB -0.261 39.775 40.800 -1.274 0.000 1.023 54 D HN 1.217 nan 8.370 nan 0.000 0.499 55 G N -0.118 108.543 108.800 -0.232 0.000 2.234 55 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.235 55 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.235 55 G C 0.477 174.943 174.900 -0.724 0.000 0.997 55 G CA 0.382 45.219 45.100 -0.438 0.000 0.623 55 G HN 0.390 nan 8.290 nan 0.000 0.514 56 Y N -1.316 118.845 120.300 -0.231 0.000 2.723 56 Y HA 0.621 5.170 4.550 -0.001 0.000 0.272 56 Y C 0.978 176.517 175.900 -0.601 0.000 1.142 56 Y CA -0.295 57.551 58.100 -0.423 0.000 1.217 56 Y CB 0.531 38.713 38.460 -0.463 0.000 1.391 56 Y HN 0.177 nan 8.280 nan 0.000 0.479 57 F N -0.331 119.645 119.950 0.043 0.000 2.640 57 F HA 0.501 5.027 4.527 -0.001 0.000 0.324 57 F C -0.845 175.023 175.800 0.113 0.000 1.077 57 F CA -1.753 56.229 58.000 -0.031 0.000 0.965 57 F CB 1.713 40.633 39.000 -0.134 0.000 1.351 57 F HN -0.223 nan 8.300 nan 0.000 0.487 58 F N 0.683 120.804 119.950 0.284 0.000 2.522 58 F HA 0.899 5.425 4.527 -0.001 0.000 0.324 58 F C -1.083 174.793 175.800 0.127 0.000 1.077 58 F CA -1.773 56.342 58.000 0.191 0.000 0.944 58 F CB 0.913 39.965 39.000 0.087 0.000 1.175 58 F HN 0.391 nan 8.300 nan 0.000 0.468 59 V N -0.519 119.617 119.914 0.370 0.000 3.114 59 V HA 0.965 5.084 4.120 -0.001 0.000 0.308 59 V C -0.810 175.317 176.094 0.055 0.000 1.168 59 V CA -1.098 61.272 62.300 0.117 0.000 1.015 59 V CB 1.105 32.738 31.823 -0.316 0.000 1.050 59 V HN 1.461 nan 8.190 nan 0.000 0.433 60 A N 3.727 126.541 122.820 -0.010 0.000 2.252 60 A HA 0.879 5.198 4.320 -0.001 0.000 0.309 60 A C -2.387 174.999 177.584 -0.330 0.000 1.285 60 A CA -1.666 50.258 52.037 -0.188 0.000 0.900 60 A CB 0.426 19.242 19.000 -0.306 0.000 1.157 60 A HN 0.806 nan 8.150 nan 0.000 0.536 61 P HA 0.329 nan 4.420 nan 0.000 0.288 61 P C -1.500 175.229 177.300 -0.951 0.000 1.267 61 P CA -0.114 62.617 63.100 -0.615 0.000 0.815 61 P CB 0.720 31.980 31.700 -0.733 0.000 0.989 62 Y N 1.873 121.785 120.300 -0.647 0.000 2.356 62 Y HA 0.364 4.914 4.550 -0.001 0.000 0.334 62 Y C 0.323 175.899 175.900 -0.540 0.000 0.958 62 Y CA -0.414 57.381 58.100 -0.509 0.000 1.196 62 Y CB 0.554 38.836 38.460 -0.297 0.000 1.137 62 Y HN 0.197 nan 8.280 nan 0.000 0.485 63 F N 1.757 121.595 119.950 -0.186 0.000 2.410 63 F HA 0.325 4.852 4.527 -0.001 0.000 0.348 63 F C 1.035 176.785 175.800 -0.084 0.000 1.106 63 F CA -0.947 56.929 58.000 -0.206 0.000 1.163 63 F CB 0.936 39.742 39.000 -0.324 0.000 1.129 63 F HN 0.374 nan 8.300 nan 0.000 0.516 64 T N -0.923 113.719 114.554 0.147 0.000 2.828 64 T HA 0.156 4.506 4.350 -0.001 0.000 0.290 64 T C 1.116 175.887 174.700 0.120 0.000 1.019 64 T CA -0.878 61.297 62.100 0.125 0.000 1.031 64 T CB 1.305 70.275 68.868 0.170 0.000 1.001 64 T HN 0.763 nan 8.240 nan 0.000 0.531 65 K N 0.306 120.759 120.400 0.089 0.000 2.209 65 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 65 K C 2.036 178.675 176.600 0.067 0.000 1.048 65 K CA 1.267 57.592 56.287 0.063 0.000 0.940 65 K CB 0.006 32.538 32.500 0.054 0.000 0.729 65 K HN 0.684 nan 8.250 nan 0.000 0.451 66 E N 0.459 120.717 120.200 0.096 0.000 2.028 66 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 66 E C 2.059 178.736 176.600 0.127 0.000 0.988 66 E CA 1.227 57.688 56.400 0.103 0.000 0.799 66 E CB -0.606 29.164 29.700 0.117 0.000 0.755 66 E HN 0.360 nan 8.360 nan 0.000 0.447 67 A N 2.211 125.143 122.820 0.186 0.000 1.948 67 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 67 A C 2.628 180.333 177.584 0.203 0.000 1.177 67 A CA 2.516 54.711 52.037 0.263 0.000 0.636 67 A CB -0.970 18.249 19.000 0.365 0.000 0.815 67 A HN 0.231 nan 8.150 nan 0.000 0.449 68 V N -1.989 117.955 119.914 0.049 0.000 2.488 68 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 68 V C 1.858 177.794 176.094 -0.263 0.000 1.046 68 V CA 1.967 64.155 62.300 -0.188 0.000 1.053 68 V CB -1.076 30.569 31.823 -0.296 0.000 0.679 68 V HN 0.444 nan 8.190 nan 0.000 0.458 69 N N 0.825 119.473 118.700 -0.087 0.000 2.188 69 N HA -0.170 4.569 4.740 -0.001 0.000 0.184 69 N C 1.950 177.493 175.510 0.054 0.000 1.018 69 N CA 1.842 54.887 53.050 -0.007 0.000 0.858 69 N CB -0.392 38.117 38.487 0.036 0.000 0.989 69 N HN 0.745 nan 8.380 nan 0.000 0.426 70 E N 0.138 120.384 120.200 0.076 0.000 2.106 70 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 70 E C 1.740 178.414 176.600 0.124 0.000 0.984 70 E CA 0.582 57.040 56.400 0.096 0.000 0.806 70 E CB -0.123 29.652 29.700 0.124 0.000 0.750 70 E HN 0.251 nan 8.360 nan 0.000 0.458 71 F N 1.342 121.263 119.950 -0.047 0.000 2.075 71 F HA -0.187 4.340 4.527 -0.001 0.000 0.297 71 F C 2.133 178.031 175.800 0.163 0.000 1.113 71 F CA 2.123 60.092 58.000 -0.052 0.000 1.218 71 F CB -0.435 38.329 39.000 -0.393 0.000 0.984 71 F HN 0.131 nan 8.300 nan 0.000 0.472 72 H N -0.934 118.253 119.070 0.194 0.000 2.518 72 H HA -0.056 4.499 4.556 -0.001 0.000 0.289 72 H C 2.113 177.429 175.328 -0.019 0.000 1.051 72 H CA 0.297 56.395 56.048 0.083 0.000 1.280 72 H CB -0.031 29.793 29.762 0.103 0.000 1.380 72 H HN 0.412 nan 8.280 nan 0.000 0.566 73 A N 1.266 124.140 122.820 0.089 0.000 1.861 73 A HA -0.063 4.256 4.320 -0.001 0.000 0.212 73 A C 2.052 179.553 177.584 -0.138 0.000 1.199 73 A CA 0.766 52.797 52.037 -0.011 0.000 0.613 73 A CB 0.009 19.008 19.000 -0.002 0.000 0.846 73 A HN 0.209 nan 8.150 nan 0.000 0.446 74 K N -1.549 118.713 120.400 -0.229 0.000 2.366 74 K HA 0.074 4.394 4.320 -0.001 0.000 0.198 74 K C -0.867 175.099 176.600 -1.057 0.000 1.044 74 K CA 0.562 56.482 56.287 -0.612 0.000 0.973 74 K CB 0.040 32.123 32.500 -0.695 0.000 0.767 74 K HN 0.475 nan 8.250 nan 0.000 0.475 75 F N -0.186 119.545 119.950 -0.365 0.000 2.769 75 F HA 0.278 4.804 4.527 -0.001 0.000 0.358 75 F C -2.269 173.362 175.800 -0.281 0.000 1.285 75 F CA -2.260 55.498 58.000 -0.404 0.000 1.199 75 F CB 1.511 40.062 39.000 -0.748 0.000 1.558 75 F HN -0.189 nan 8.300 nan 0.000 0.583 76 P HA -0.087 nan 4.420 nan 0.000 0.219 76 P C 0.748 178.021 177.300 -0.045 0.000 1.150 76 P CA 1.199 64.263 63.100 -0.061 0.000 0.814 76 P CB 0.277 31.934 31.700 -0.072 0.000 0.787 77 N N -0.407 118.278 118.700 -0.025 0.000 2.375 77 N HA 0.080 4.819 4.740 -0.001 0.000 0.220 77 N C -0.568 174.955 175.510 0.022 0.000 1.170 77 N CA 0.377 53.422 53.050 -0.008 0.000 0.833 77 N CB 0.464 38.949 38.487 -0.004 0.000 1.069 77 N HN 0.046 nan 8.380 nan 0.000 0.479 78 V N 0.837 120.774 119.914 0.038 0.000 2.567 78 V HA 0.221 4.341 4.120 -0.001 0.000 0.298 78 V C -0.383 175.832 176.094 0.202 0.000 1.047 78 V CA -1.042 61.320 62.300 0.103 0.000 0.880 78 V CB 1.985 33.857 31.823 0.081 0.000 1.009 78 V HN 0.110 nan 8.190 nan 0.000 0.429 79 N N 4.156 122.946 118.700 0.149 0.000 2.434 79 N HA 0.444 5.183 4.740 -0.001 0.000 0.272 79 N C 1.010 176.626 175.510 0.178 0.000 1.040 79 N CA -0.580 52.547 53.050 0.129 0.000 0.956 79 N CB 2.219 40.721 38.487 0.024 0.000 1.108 79 N HN 0.590 nan 8.380 nan 0.000 0.481 80 I N 1.701 122.359 120.570 0.146 0.000 2.226 80 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 80 I C 1.670 177.855 176.117 0.112 0.000 1.100 80 I CA 1.127 62.412 61.300 -0.025 0.000 1.374 80 I CB -0.051 37.735 38.000 -0.356 0.000 1.057 80 I HN 0.401 nan 8.210 nan 0.000 0.413 81 V N 0.550 120.534 119.914 0.116 0.000 3.488 81 V HA -0.169 3.950 4.120 -0.001 0.000 0.273 81 V C 0.613 176.827 176.094 0.201 0.000 1.209 81 V CA 1.353 63.778 62.300 0.209 0.000 1.179 81 V CB -0.985 30.959 31.823 0.201 0.000 0.842 81 V HN 0.412 nan 8.190 nan 0.000 0.515 82 D N -0.741 119.757 120.400 0.164 0.000 2.563 82 D HA 0.243 4.882 4.640 -0.001 0.000 0.237 82 D C 1.326 177.702 176.300 0.125 0.000 1.282 82 D CA -0.067 54.009 54.000 0.127 0.000 0.816 82 D CB 0.947 41.798 40.800 0.086 0.000 1.066 82 D HN 0.355 nan 8.370 nan 0.000 0.501 83 L N 0.769 122.096 121.223 0.173 0.000 2.627 83 L HA 0.066 4.406 4.340 -0.001 0.000 0.233 83 L C 0.631 177.513 176.870 0.020 0.000 1.144 83 L CA 0.456 55.383 54.840 0.146 0.000 0.892 83 L CB -0.343 41.877 42.059 0.268 0.000 1.039 83 L HN -0.195 nan 8.230 nan 0.000 0.442 84 T N 0.759 115.304 114.554 -0.015 0.000 2.933 84 T HA -0.137 4.212 4.350 -0.001 0.000 0.306 84 T C 1.014 175.661 174.700 -0.088 0.000 1.045 84 T CA 0.509 62.540 62.100 -0.116 0.000 1.143 84 T CB 0.379 69.214 68.868 -0.055 0.000 1.003 84 T HN 0.404 nan 8.240 nan 0.000 0.540 85 D N 0.214 120.497 120.400 -0.195 0.000 3.046 85 D HA -0.155 4.485 4.640 -0.001 0.000 0.210 85 D C -0.005 176.379 176.300 0.139 0.000 1.124 85 D CA 1.125 55.143 54.000 0.029 0.000 0.986 85 D CB -0.171 40.700 40.800 0.118 0.000 1.118 85 D HN 0.413 nan 8.370 nan 0.000 0.416 86 K N 0.127 120.525 120.400 -0.003 0.000 2.211 86 K HA 0.617 4.937 4.320 -0.001 0.000 0.237 86 K C -0.150 176.499 176.600 0.081 0.000 1.002 86 K CA -0.675 55.660 56.287 0.080 0.000 0.885 86 K CB 2.220 34.764 32.500 0.074 0.000 1.136 86 K HN 0.002 nan 8.250 nan 0.000 0.448 87 V N 2.331 122.326 119.914 0.136 0.000 2.667 87 V HA 0.621 4.740 4.120 -0.001 0.000 0.308 87 V C -0.490 175.695 176.094 0.152 0.000 1.048 87 V CA -0.758 61.633 62.300 0.151 0.000 0.928 87 V CB 1.205 33.123 31.823 0.157 0.000 1.004 87 V HN 0.691 nan 8.190 nan 0.000 0.444 88 I N 3.559 124.239 120.570 0.183 0.000 3.042 88 I HA 0.810 4.980 4.170 -0.001 0.000 0.310 88 I C -1.493 174.763 176.117 0.232 0.000 1.117 88 I CA -1.015 60.429 61.300 0.240 0.000 1.003 88 I CB 2.451 40.683 38.000 0.387 0.000 1.228 88 I HN 0.320 nan 8.210 nan 0.000 0.443 89 V N 4.473 124.540 119.914 0.256 0.000 2.409 89 V HA 0.419 4.538 4.120 -0.001 0.000 0.290 89 V C -0.108 176.180 176.094 0.324 0.000 1.017 89 V CA -0.307 62.140 62.300 0.244 0.000 0.841 89 V CB 1.544 33.484 31.823 0.196 0.000 1.003 89 V HN 0.508 nan 8.190 nan 0.000 0.426 90 I N 4.928 125.690 120.570 0.320 0.000 2.291 90 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 90 I C 1.052 177.445 176.117 0.460 0.000 1.064 90 I CA -0.173 61.361 61.300 0.390 0.000 1.269 90 I CB 0.719 38.870 38.000 0.253 0.000 1.418 90 I HN 0.605 nan 8.210 nan 0.000 0.485 91 N N 4.534 123.486 118.700 0.420 0.000 2.290 91 N HA -0.052 4.687 4.740 -0.001 0.000 0.179 91 N C 0.423 176.147 175.510 0.357 0.000 1.016 91 N CA 0.857 54.124 53.050 0.361 0.000 0.871 91 N CB 0.165 38.810 38.487 0.264 0.000 0.987 91 N HN 0.601 nan 8.380 nan 0.000 0.431 92 N N 0.418 119.343 118.700 0.376 0.000 2.442 92 N HA 0.155 4.895 4.740 -0.001 0.000 0.274 92 N C -1.303 174.457 175.510 0.417 0.000 1.002 92 N CA -0.700 52.523 53.050 0.289 0.000 0.910 92 N CB 1.253 39.890 38.487 0.251 0.000 1.244 92 N HN 0.099 nan 8.380 nan 0.000 0.492 93 W N 1.762 123.203 121.300 0.236 0.000 3.075 93 W HA 0.626 5.286 4.660 -0.001 0.000 0.334 93 W C -1.500 175.075 176.519 0.094 0.000 1.243 93 W CA -1.023 56.380 57.345 0.096 0.000 1.170 93 W CB 0.514 29.990 29.460 0.025 0.000 1.452 93 W HN 0.416 nan 8.180 nan 0.000 0.572 94 S N 0.649 116.402 115.700 0.088 0.000 2.618 94 S HA 0.840 5.310 4.470 -0.001 0.000 0.277 94 S C -1.449 172.811 174.600 -0.568 0.000 1.138 94 S CA -0.979 56.970 58.200 -0.418 0.000 0.844 94 S CB 2.411 65.488 63.200 -0.205 0.000 1.127 94 S HN 0.524 nan 8.310 nan 0.000 0.474 95 L N 1.163 121.616 121.223 -1.283 0.000 2.354 95 L HA 0.786 5.125 4.340 -0.001 0.000 0.269 95 L C -0.524 175.990 176.870 -0.593 0.000 1.005 95 L CA -0.579 53.802 54.840 -0.764 0.000 0.819 95 L CB 1.977 43.683 42.059 -0.588 0.000 1.311 95 L HN 1.031 nan 8.230 nan 0.000 0.423 96 E N 1.836 121.779 120.200 -0.428 0.000 2.375 96 E HA 0.463 4.812 4.350 -0.001 0.000 0.280 96 E C -1.859 174.530 176.600 -0.352 0.000 0.972 96 E CA -0.984 55.227 56.400 -0.316 0.000 0.782 96 E CB 2.200 31.764 29.700 -0.227 0.000 1.229 96 E HN 0.155 nan 8.360 nan 0.000 0.439 97 L N 1.600 122.610 121.223 -0.354 0.000 2.375 97 L HA 0.521 4.860 4.340 -0.001 0.000 0.271 97 L C -0.280 176.479 176.870 -0.185 0.000 1.107 97 L CA -0.039 54.530 54.840 -0.451 0.000 0.806 97 L CB 0.766 42.292 42.059 -0.889 0.000 1.146 97 L HN 0.534 nan 8.230 nan 0.000 0.447 98 R N 2.859 123.263 120.500 -0.161 0.000 2.626 98 R HA 0.414 4.753 4.340 -0.001 0.000 0.274 98 R C -1.046 175.237 176.300 -0.027 0.000 1.031 98 R CA -0.853 55.205 56.100 -0.069 0.000 0.898 98 R CB 1.890 32.089 30.300 -0.169 0.000 1.222 98 R HN 0.568 nan 8.270 nan 0.000 0.455 99 R N 1.272 121.780 120.500 0.013 0.000 2.265 99 R HA 0.436 4.775 4.340 -0.001 0.000 0.314 99 R C 0.397 176.683 176.300 -0.023 0.000 1.053 99 R CA -0.457 55.647 56.100 0.007 0.000 0.931 99 R CB 0.995 31.299 30.300 0.007 0.000 1.024 99 R HN 0.466 nan 8.270 nan 0.000 0.457 100 V N -0.710 119.192 119.914 -0.020 0.000 3.156 100 V HA 0.464 4.584 4.120 -0.001 0.000 0.310 100 V C -0.732 175.358 176.094 -0.007 0.000 1.234 100 V CA -1.249 61.035 62.300 -0.028 0.000 1.065 100 V CB 2.255 34.042 31.823 -0.059 0.000 1.088 100 V HN 0.605 nan 8.190 nan 0.000 0.451 101 N N 0.715 119.412 118.700 -0.004 0.000 2.678 101 N HA 0.299 5.039 4.740 -0.001 0.000 0.231 101 N C 0.855 176.374 175.510 0.015 0.000 1.038 101 N CA 0.356 53.412 53.050 0.011 0.000 0.932 101 N CB 0.858 39.355 38.487 0.016 0.000 1.176 101 N HN 0.725 nan 8.380 nan 0.000 0.511 102 S N 1.678 117.388 115.700 0.016 0.000 2.462 102 S HA -0.160 4.309 4.470 -0.001 0.000 0.243 102 S C 1.728 176.362 174.600 0.057 0.000 1.003 102 S CA 1.176 59.396 58.200 0.033 0.000 0.970 102 S CB -0.031 63.187 63.200 0.031 0.000 0.762 102 S HN 0.723 nan 8.310 nan 0.000 0.510 103 A N 0.917 123.765 122.820 0.046 0.000 2.066 103 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 103 A C 1.915 179.538 177.584 0.066 0.000 1.157 103 A CA 0.958 53.028 52.037 0.055 0.000 0.670 103 A CB -0.113 18.912 19.000 0.041 0.000 0.804 103 A HN 0.551 nan 8.150 nan 0.000 0.453 104 E N -1.254 118.983 120.200 0.062 0.000 2.399 104 E HA 0.157 4.507 4.350 -0.001 0.000 0.205 104 E C -0.643 176.010 176.600 0.089 0.000 0.906 104 E CA -0.023 56.421 56.400 0.073 0.000 0.998 104 E CB 0.770 30.502 29.700 0.054 0.000 1.002 104 E HN 0.243 nan 8.360 nan 0.000 0.501 105 V N 3.476 123.420 119.914 0.049 0.000 2.318 105 V HA 0.052 4.171 4.120 -0.001 0.000 0.271 105 V C 0.325 176.423 176.094 0.006 0.000 1.030 105 V CA -0.236 62.052 62.300 -0.019 0.000 0.844 105 V CB 0.132 31.908 31.823 -0.078 0.000 1.015 105 V HN 0.279 nan 8.190 nan 0.000 0.460 106 F N 2.569 122.502 119.950 -0.029 0.000 2.699 106 F HA 0.039 4.565 4.527 -0.001 0.000 0.298 106 F C 1.582 177.389 175.800 0.011 0.000 1.154 106 F CA 0.616 58.619 58.000 0.005 0.000 1.457 106 F CB -0.626 38.373 39.000 -0.001 0.000 1.106 106 F HN 0.455 nan 8.300 nan 0.000 0.585 107 T N -0.992 113.321 114.554 -0.403 0.000 3.260 107 T HA 0.486 4.835 4.350 -0.001 0.000 0.254 107 T C 0.103 174.249 174.700 -0.924 0.000 0.951 107 T CA 0.129 61.961 62.100 -0.447 0.000 0.918 107 T CB -0.954 67.635 68.868 -0.465 0.000 1.098 107 T HN 0.402 nan 8.240 nan 0.000 0.563 108 S N -0.059 115.326 115.700 -0.526 0.000 2.671 108 S HA 0.767 5.236 4.470 -0.001 0.000 0.277 108 S C -1.788 172.919 174.600 0.179 0.000 1.165 108 S CA -1.011 56.928 58.200 -0.434 0.000 0.822 108 S CB 1.972 65.043 63.200 -0.214 0.000 1.150 108 S HN 0.399 nan 8.310 nan 0.000 0.479 109 Y N 0.107 120.493 120.300 0.144 0.000 2.436 109 Y HA 0.545 5.094 4.550 -0.001 0.000 0.327 109 Y C -0.066 175.898 175.900 0.107 0.000 1.138 109 Y CA 0.218 58.412 58.100 0.158 0.000 1.042 109 Y CB 1.473 40.051 38.460 0.197 0.000 1.302 109 Y HN 1.978 nan 8.280 nan 0.000 0.439 110 A N 4.047 126.580 122.820 -0.479 0.000 2.791 110 A HA -0.293 4.027 4.320 -0.001 0.000 0.292 110 A C 0.623 178.185 177.584 -0.036 0.000 1.487 110 A CA 1.313 53.158 52.037 -0.319 0.000 0.760 110 A CB -2.366 16.430 19.000 -0.339 0.000 1.031 110 A HN 1.400 nan 8.150 nan 0.000 0.503 111 N N -2.818 115.876 118.700 -0.011 0.000 2.714 111 N HA -0.189 4.550 4.740 -0.001 0.000 0.250 111 N C -0.311 175.227 175.510 0.047 0.000 1.117 111 N CA 1.938 55.005 53.050 0.030 0.000 0.719 111 N CB -1.317 37.202 38.487 0.052 0.000 1.081 111 N HN 0.910 nan 8.380 nan 0.000 0.557 112 L N -0.455 120.817 121.223 0.080 0.000 2.370 112 L HA 0.588 4.927 4.340 -0.001 0.000 0.266 112 L C 0.043 177.001 176.870 0.147 0.000 1.002 112 L CA -0.622 54.289 54.840 0.118 0.000 0.818 112 L CB 2.630 44.826 42.059 0.229 0.000 1.325 112 L HN 0.073 nan 8.230 nan 0.000 0.418 113 E N 1.577 121.825 120.200 0.080 0.000 2.321 113 E HA 0.651 5.001 4.350 -0.001 0.000 0.278 113 E C -1.726 174.887 176.600 0.022 0.000 0.902 113 E CA -0.700 55.708 56.400 0.014 0.000 0.758 113 E CB 2.288 31.864 29.700 -0.206 0.000 1.213 113 E HN 0.652 nan 8.360 nan 0.000 0.426 114 A N 4.766 127.753 122.820 0.277 0.000 2.260 114 A HA 0.570 4.890 4.320 -0.001 0.000 0.314 114 A C -0.458 177.050 177.584 -0.126 0.000 1.257 114 A CA -0.564 51.443 52.037 -0.051 0.000 0.871 114 A CB 0.582 19.609 19.000 0.044 0.000 1.166 114 A HN 0.606 nan 8.150 nan 0.000 0.522 115 R N 1.349 121.661 120.500 -0.313 0.000 2.474 115 R HA 0.423 4.762 4.340 -0.001 0.000 0.295 115 R C -1.093 175.032 176.300 -0.292 0.000 0.980 115 R CA -0.872 55.061 56.100 -0.279 0.000 0.934 115 R CB 1.666 31.660 30.300 -0.511 0.000 1.101 115 R HN 0.584 nan 8.270 nan 0.000 0.469 116 L N 5.066 126.217 121.223 -0.121 0.000 2.270 116 L HA 0.289 4.628 4.340 -0.001 0.000 0.286 116 L C -0.787 175.983 176.870 -0.166 0.000 1.059 116 L CA -0.172 54.563 54.840 -0.175 0.000 0.839 116 L CB 0.508 42.451 42.059 -0.194 0.000 1.221 116 L HN 0.448 nan 8.230 nan 0.000 0.431 117 I N 6.478 126.924 120.570 -0.207 0.000 2.337 117 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 117 I C -0.012 175.900 176.117 -0.341 0.000 1.046 117 I CA -0.249 60.885 61.300 -0.277 0.000 1.324 117 I CB 1.055 38.868 38.000 -0.311 0.000 1.409 117 I HN 0.204 nan 8.210 nan 0.000 0.494 118 V N 7.467 127.173 119.914 -0.347 0.000 2.370 118 V HA 0.234 4.353 4.120 -0.001 0.000 0.279 118 V C 1.050 177.077 176.094 -0.111 0.000 1.029 118 V CA -0.452 61.730 62.300 -0.196 0.000 0.870 118 V CB 1.022 32.695 31.823 -0.250 0.000 0.984 118 V HN 0.641 nan 8.190 nan 0.000 0.451 119 H N 1.947 121.150 119.070 0.222 0.000 2.516 119 H HA 0.271 4.827 4.556 -0.001 0.000 0.284 119 H C 0.829 176.328 175.328 0.286 0.000 0.999 119 H CA 0.657 56.832 56.048 0.211 0.000 1.303 119 H CB 1.207 31.060 29.762 0.151 0.000 1.452 119 H HN 0.578 nan 8.280 nan 0.000 0.530 120 S N 0.227 116.209 115.700 0.471 0.000 2.626 120 S HA 0.446 4.916 4.470 -0.001 0.000 0.275 120 S C -1.590 173.350 174.600 0.567 0.000 1.175 120 S CA -0.812 57.669 58.200 0.469 0.000 0.982 120 S CB 0.052 63.449 63.200 0.327 0.000 1.093 120 S HN 0.243 nan 8.310 nan 0.000 0.472 121 F N 2.635 122.741 119.950 0.260 0.000 2.561 121 F HA 0.685 5.211 4.527 -0.001 0.000 0.313 121 F C -0.799 175.144 175.800 0.237 0.000 1.126 121 F CA -0.991 57.153 58.000 0.239 0.000 0.918 121 F CB 1.374 40.508 39.000 0.222 0.000 1.199 121 F HN 0.483 nan 8.300 nan 0.000 0.444 122 K N 5.066 125.544 120.400 0.130 0.000 2.185 122 K HA 0.477 4.797 4.320 -0.001 0.000 0.269 122 K C -2.895 173.645 176.600 -0.101 0.000 0.987 122 K CA -2.091 54.138 56.287 -0.097 0.000 0.865 122 K CB 1.910 34.469 32.500 0.098 0.000 1.090 122 K HN 0.453 nan 8.250 nan 0.000 0.450 123 P HA 0.191 nan 4.420 nan 0.000 0.284 123 P C -1.360 175.901 177.300 -0.065 0.000 1.432 123 P CA -0.651 62.378 63.100 -0.119 0.000 0.929 123 P CB 0.324 31.949 31.700 -0.125 0.000 1.158 124 N N 3.569 122.293 118.700 0.040 0.000 2.892 124 N HA 0.097 4.836 4.740 -0.001 0.000 0.300 124 N C 0.320 175.871 175.510 0.067 0.000 1.211 124 N CA 0.093 53.182 53.050 0.065 0.000 1.158 124 N CB -0.682 37.855 38.487 0.083 0.000 1.455 124 N HN 0.394 nan 8.380 nan 0.000 0.524 125 L N 1.093 122.351 121.223 0.058 0.000 2.640 125 L HA -0.128 4.212 4.340 -0.001 0.000 0.280 125 L C 1.217 178.125 176.870 0.063 0.000 1.229 125 L CA 0.459 55.337 54.840 0.063 0.000 0.919 125 L CB 0.075 42.171 42.059 0.063 0.000 1.168 125 L HN 0.638 nan 8.230 nan 0.000 0.496 126 Q N 1.468 121.307 119.800 0.064 0.000 2.481 126 Q HA -0.211 4.129 4.340 -0.001 0.000 0.283 126 Q C -0.089 175.942 176.000 0.053 0.000 1.292 126 Q CA 0.771 56.608 55.803 0.056 0.000 0.819 126 Q CB -0.472 28.294 28.738 0.046 0.000 1.202 126 Q HN 0.737 nan 8.270 nan 0.000 0.446 127 E N 0.893 121.130 120.200 0.062 0.000 2.092 127 E HA 0.347 4.697 4.350 -0.001 0.000 0.271 127 E C -0.669 175.959 176.600 0.047 0.000 0.919 127 E CA -0.784 55.648 56.400 0.053 0.000 0.760 127 E CB 0.761 30.498 29.700 0.062 0.000 1.106 127 E HN 0.090 nan 8.360 nan 0.000 0.408 128 R N 3.531 124.045 120.500 0.024 0.000 2.347 128 R HA 0.231 4.570 4.340 -0.001 0.000 0.304 128 R C -0.793 175.493 176.300 -0.023 0.000 1.072 128 R CA -0.346 55.754 56.100 0.000 0.000 0.980 128 R CB 0.236 30.531 30.300 -0.009 0.000 0.986 128 R HN 0.483 nan 8.270 nan 0.000 0.448 129 L N 3.480 124.665 121.223 -0.063 0.000 2.399 129 L HA 0.407 4.746 4.340 -0.001 0.000 0.265 129 L C -0.435 176.355 176.870 -0.133 0.000 1.089 129 L CA -0.336 54.446 54.840 -0.096 0.000 0.802 129 L CB 1.059 43.037 42.059 -0.134 0.000 1.180 129 L HN 0.668 nan 8.230 nan 0.000 0.454 130 N N 2.149 120.777 118.700 -0.120 0.000 2.479 130 N HA 0.241 4.980 4.740 -0.001 0.000 0.257 130 N C -2.430 172.978 175.510 -0.169 0.000 1.232 130 N CA -0.660 52.318 53.050 -0.121 0.000 0.920 130 N CB -0.283 38.145 38.487 -0.099 0.000 1.105 130 N HN 0.437 nan 8.380 nan 0.000 0.444 131 P HA 0.114 nan 4.420 nan 0.000 0.267 131 P C -0.517 176.673 177.300 -0.182 0.000 1.205 131 P CA -0.071 62.933 63.100 -0.159 0.000 0.765 131 P CB 0.576 32.209 31.700 -0.111 0.000 0.828 132 T N -0.383 114.042 114.554 -0.215 0.000 2.838 132 T HA 0.608 4.957 4.350 -0.001 0.000 0.292 132 T C -0.097 174.482 174.700 -0.203 0.000 1.113 132 T CA -1.310 60.634 62.100 -0.259 0.000 1.008 132 T CB 1.242 69.895 68.868 -0.359 0.000 1.259 132 T HN 0.467 nan 8.240 nan 0.000 0.520 133 R N -0.275 120.089 120.500 -0.227 0.000 2.707 133 R HA 0.300 4.639 4.340 -0.001 0.000 0.270 133 R C -0.644 175.604 176.300 -0.087 0.000 1.083 133 R CA -0.788 55.238 56.100 -0.123 0.000 1.182 133 R CB -0.017 30.208 30.300 -0.126 0.000 1.084 133 R HN 0.689 nan 8.270 nan 0.000 0.528 134 Y N 2.933 123.176 120.300 -0.094 0.000 2.620 134 Y HA 0.082 4.632 4.550 -0.001 0.000 0.330 134 Y C -1.794 174.082 175.900 -0.040 0.000 1.186 134 Y CA -1.485 56.588 58.100 -0.046 0.000 1.467 134 Y CB 0.544 38.992 38.460 -0.020 0.000 1.262 134 Y HN 0.557 nan 8.280 nan 0.000 0.550 135 P HA 0.119 nan 4.420 nan 0.000 0.276 135 P C -1.230 176.109 177.300 0.065 0.000 1.230 135 P CA 0.015 63.042 63.100 -0.120 0.000 0.776 135 P CB 1.247 32.935 31.700 -0.020 0.000 0.888 136 V N 0.112 120.019 119.914 -0.012 0.000 2.715 136 V HA 0.486 4.606 4.120 -0.001 0.000 0.310 136 V C 0.280 176.166 176.094 -0.347 0.000 1.054 136 V CA -1.331 60.960 62.300 -0.015 0.000 0.928 136 V CB 1.536 33.381 31.823 0.036 0.000 1.007 136 V HN 0.472 nan 8.190 nan 0.000 0.437 137 N N 2.022 120.286 118.700 -0.726 0.000 2.411 137 N HA -0.025 4.714 4.740 -0.001 0.000 0.265 137 N C 0.636 175.962 175.510 -0.308 0.000 1.266 137 N CA 0.078 52.533 53.050 -0.992 0.000 0.889 137 N CB 0.934 39.240 38.487 -0.302 0.000 1.069 137 N HN 0.919 nan 8.380 nan 0.000 0.476 138 L N 5.112 126.114 121.223 -0.368 0.000 2.127 138 L HA -0.003 4.336 4.340 -0.001 0.000 0.211 138 L C 1.080 177.702 176.870 -0.413 0.000 1.089 138 L CA 1.694 56.142 54.840 -0.653 0.000 0.757 138 L CB -0.499 40.949 42.059 -1.019 0.000 0.899 138 L HN 0.535 nan 8.230 nan 0.000 0.434 139 F N -0.398 119.507 119.950 -0.075 0.000 2.725 139 F HA 0.142 4.669 4.527 -0.001 0.000 0.303 139 F C 1.597 177.374 175.800 -0.038 0.000 1.167 139 F CA 0.128 58.179 58.000 0.086 0.000 1.403 139 F CB -0.260 38.838 39.000 0.163 0.000 1.077 139 F HN 0.007 nan 8.300 nan 0.000 0.537 140 R N -0.693 119.824 120.500 0.028 0.000 2.509 140 R HA 0.104 4.443 4.340 -0.001 0.000 0.297 140 R C -0.372 175.903 176.300 -0.042 0.000 0.951 140 R CA -0.048 56.051 56.100 -0.003 0.000 1.103 140 R CB -0.177 30.158 30.300 0.060 0.000 1.283 140 R HN 0.199 nan 8.270 nan 0.000 0.534 141 D N 1.263 121.627 120.400 -0.062 0.000 2.312 141 D HA -0.022 4.617 4.640 -0.001 0.000 0.252 141 D C 1.115 177.368 176.300 -0.078 0.000 1.150 141 D CA -0.038 53.953 54.000 -0.014 0.000 0.870 141 D CB 0.931 41.712 40.800 -0.032 0.000 1.153 141 D HN -0.138 nan 8.370 nan 0.000 0.457 142 D N 3.260 123.634 120.400 -0.043 0.000 2.160 142 D HA -0.258 4.381 4.640 -0.001 0.000 0.189 142 D C 1.183 177.435 176.300 -0.080 0.000 1.003 142 D CA 1.526 55.487 54.000 -0.064 0.000 0.846 142 D CB 0.242 41.027 40.800 -0.026 0.000 0.949 142 D HN 0.674 nan 8.370 nan 0.000 0.446 143 E N -1.150 119.024 120.200 -0.042 0.000 2.077 143 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 143 E C 2.127 178.690 176.600 -0.062 0.000 0.989 143 E CA 0.581 56.955 56.400 -0.043 0.000 0.800 143 E CB -0.271 29.420 29.700 -0.014 0.000 0.746 143 E HN 0.293 nan 8.360 nan 0.000 0.452 144 F N 2.040 121.821 119.950 -0.281 0.000 2.102 144 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 144 F C 2.015 177.573 175.800 -0.403 0.000 1.105 144 F CA 1.429 59.196 58.000 -0.388 0.000 1.239 144 F CB -0.070 38.592 39.000 -0.564 0.000 0.991 144 F HN -0.197 nan 8.300 nan 0.000 0.474 145 K N -0.672 119.432 120.400 -0.493 0.000 2.032 145 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 145 K C 1.939 178.343 176.600 -0.327 0.000 1.048 145 K CA 2.111 57.988 56.287 -0.682 0.000 0.927 145 K CB -0.637 31.377 32.500 -0.809 0.000 0.712 145 K HN 0.229 nan 8.250 nan 0.000 0.441 146 T N 0.482 114.910 114.554 -0.210 0.000 2.833 146 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 146 T C 1.825 176.467 174.700 -0.096 0.000 1.054 146 T CA 1.629 63.668 62.100 -0.101 0.000 1.135 146 T CB -0.255 68.564 68.868 -0.081 0.000 0.869 146 T HN 0.277 nan 8.240 nan 0.000 0.466 147 T N 1.680 116.118 114.554 -0.193 0.000 2.857 147 T HA 0.115 4.465 4.350 -0.001 0.000 0.266 147 T C 1.928 176.490 174.700 -0.229 0.000 1.048 147 T CA 0.644 62.652 62.100 -0.153 0.000 1.139 147 T CB -0.259 68.503 68.868 -0.177 0.000 0.874 147 T HN 0.330 nan 8.240 nan 0.000 0.455 148 I N 0.988 121.258 120.570 -0.500 0.000 2.163 148 I HA -0.180 3.990 4.170 -0.001 0.000 0.240 148 I C 2.755 178.897 176.117 0.041 0.000 1.081 148 I CA 1.245 62.266 61.300 -0.465 0.000 1.353 148 I CB -0.380 37.284 38.000 -0.560 0.000 1.054 148 I HN 0.241 nan 8.210 nan 0.000 0.407 149 Q N -0.335 119.519 119.800 0.091 0.000 2.197 149 Q HA -0.314 4.025 4.340 -0.001 0.000 0.207 149 Q C 2.104 178.235 176.000 0.219 0.000 0.984 149 Q CA 1.848 57.750 55.803 0.165 0.000 0.869 149 Q CB -0.498 28.320 28.738 0.134 0.000 0.906 149 Q HN 0.657 nan 8.270 nan 0.000 0.426 150 H N -0.513 118.606 119.070 0.082 0.000 2.357 150 H HA -0.147 4.408 4.556 -0.001 0.000 0.301 150 H C 1.933 177.399 175.328 0.230 0.000 1.082 150 H CA 0.961 57.070 56.048 0.103 0.000 1.342 150 H CB 0.027 29.826 29.762 0.061 0.000 1.389 150 H HN 0.240 nan 8.280 nan 0.000 0.511 151 F N 2.030 122.014 119.950 0.058 0.000 2.069 151 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 151 F C 2.561 178.482 175.800 0.201 0.000 1.113 151 F CA 1.674 59.731 58.000 0.095 0.000 1.214 151 F CB -0.285 38.844 39.000 0.215 0.000 0.978 151 F HN 0.019 nan 8.300 nan 0.000 0.474 152 R N -1.091 119.573 120.500 0.273 0.000 2.092 152 R HA -0.184 4.155 4.340 -0.001 0.000 0.231 152 R C 2.458 178.747 176.300 -0.019 0.000 1.119 152 R CA 1.268 57.473 56.100 0.174 0.000 0.970 152 R CB -1.002 29.469 30.300 0.285 0.000 0.864 152 R HN 0.463 nan 8.270 nan 0.000 0.440 153 H N 0.768 119.817 119.070 -0.035 0.000 2.387 153 H HA -0.057 4.499 4.556 -0.001 0.000 0.299 153 H C 1.184 176.444 175.328 -0.112 0.000 1.090 153 H CA 1.809 57.817 56.048 -0.067 0.000 1.332 153 H CB 0.296 30.081 29.762 0.038 0.000 1.386 153 H HN 0.067 nan 8.280 nan 0.000 0.516 154 T N 0.655 115.198 114.554 -0.019 0.000 2.857 154 T HA 0.029 4.378 4.350 -0.001 0.000 0.266 154 T C 2.260 176.856 174.700 -0.172 0.000 1.048 154 T CA 0.988 63.031 62.100 -0.094 0.000 1.139 154 T CB -0.384 68.406 68.868 -0.131 0.000 0.874 154 T HN 0.475 nan 8.240 nan 0.000 0.455 155 A N 1.471 124.154 122.820 -0.227 0.000 1.855 155 A HA 0.036 4.355 4.320 -0.001 0.000 0.215 155 A C 2.232 179.693 177.584 -0.205 0.000 1.191 155 A CA 1.181 53.081 52.037 -0.228 0.000 0.613 155 A CB -0.896 17.876 19.000 -0.381 0.000 0.829 155 A HN 0.382 nan 8.150 nan 0.000 0.442 156 L N -0.242 120.710 121.223 -0.451 0.000 1.989 156 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 156 L C 2.572 179.189 176.870 -0.421 0.000 1.071 156 L CA 2.729 57.120 54.840 -0.747 0.000 0.749 156 L CB -0.743 40.816 42.059 -0.833 0.000 0.890 156 L HN 0.587 nan 8.230 nan 0.000 0.431 157 Q N -1.252 118.313 119.800 -0.392 0.000 2.170 157 Q HA -0.186 4.153 4.340 -0.001 0.000 0.203 157 Q C 2.046 177.940 176.000 -0.176 0.000 0.976 157 Q CA 1.524 57.143 55.803 -0.306 0.000 0.858 157 Q CB -0.124 28.385 28.738 -0.383 0.000 0.907 157 Q HN 0.692 nan 8.270 nan 0.000 0.433 158 A N 0.340 123.074 122.820 -0.143 0.000 1.872 158 A HA -0.012 4.308 4.320 -0.001 0.000 0.214 158 A C 2.242 179.791 177.584 -0.058 0.000 1.187 158 A CA 1.281 53.270 52.037 -0.080 0.000 0.614 158 A CB -0.887 18.076 19.000 -0.062 0.000 0.826 158 A HN 0.495 nan 8.150 nan 0.000 0.442 159 A N 0.213 123.008 122.820 -0.040 0.000 1.883 159 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 159 A C 2.119 179.696 177.584 -0.013 0.000 1.186 159 A CA 1.656 53.703 52.037 0.017 0.000 0.624 159 A CB -0.694 18.418 19.000 0.187 0.000 0.822 159 A HN 0.499 nan 8.150 nan 0.000 0.444 160 I N 0.097 120.629 120.570 -0.063 0.000 2.226 160 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 160 I C 1.754 177.839 176.117 -0.053 0.000 1.100 160 I CA 1.228 62.487 61.300 -0.068 0.000 1.374 160 I CB -0.469 37.461 38.000 -0.116 0.000 1.057 160 I HN 0.341 nan 8.210 nan 0.000 0.413 161 N N 0.813 119.478 118.700 -0.058 0.000 2.573 161 N HA -0.162 4.577 4.740 -0.001 0.000 0.187 161 N C 1.669 177.161 175.510 -0.030 0.000 1.107 161 N CA 0.859 53.883 53.050 -0.043 0.000 0.918 161 N CB 0.034 38.495 38.487 -0.043 0.000 0.966 161 N HN 0.482 nan 8.380 nan 0.000 0.448 162 K N 0.025 120.408 120.400 -0.028 0.000 2.335 162 K HA 0.097 4.416 4.320 -0.001 0.000 0.195 162 K C 1.373 177.963 176.600 -0.018 0.000 1.058 162 K CA 0.549 56.824 56.287 -0.021 0.000 0.988 162 K CB 0.379 32.867 32.500 -0.020 0.000 0.880 162 K HN -0.127 nan 8.250 nan 0.000 0.513 163 T N 0.676 115.220 114.554 -0.017 0.000 2.866 163 T HA 0.075 4.424 4.350 -0.001 0.000 0.250 163 T C 0.401 175.092 174.700 -0.015 0.000 1.033 163 T CA 0.389 62.482 62.100 -0.013 0.000 1.145 163 T CB 0.264 69.128 68.868 -0.006 0.000 0.866 163 T HN -0.117 nan 8.240 nan 0.000 0.434 164 V N 4.084 123.986 119.914 -0.019 0.000 2.488 164 V HA 0.414 4.534 4.120 -0.001 0.000 0.277 164 V C 0.005 176.088 176.094 -0.018 0.000 1.046 164 V CA -0.274 62.014 62.300 -0.019 0.000 0.986 164 V CB 0.294 32.102 31.823 -0.025 0.000 0.989 164 V HN 0.503 nan 8.190 nan 0.000 0.475 165 K N 2.834 123.225 120.400 -0.015 0.000 2.578 165 K HA 0.735 5.054 4.320 -0.001 0.000 0.287 165 K C 0.470 177.063 176.600 -0.011 0.000 1.010 165 K CA -0.374 55.905 56.287 -0.013 0.000 0.889 165 K CB 1.658 34.150 32.500 -0.012 0.000 1.514 165 K HN 0.884 nan 8.250 nan 0.000 0.424 166 G N 0.182 108.976 108.800 -0.010 0.000 2.205 166 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.261 166 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.261 166 G C -0.307 174.588 174.900 -0.008 0.000 0.980 166 G CA 0.421 45.516 45.100 -0.008 0.000 0.632 166 G HN 0.849 nan 8.290 nan 0.000 0.533 167 D N -0.485 119.909 120.400 -0.009 0.000 2.737 167 D HA -0.170 4.469 4.640 -0.001 0.000 0.238 167 D C 0.306 176.601 176.300 -0.008 0.000 1.157 167 D CA 1.366 55.360 54.000 -0.009 0.000 0.694 167 D CB -1.370 39.425 40.800 -0.008 0.000 1.021 167 D HN 0.667 nan 8.370 nan 0.000 0.420 168 N N 0.910 119.604 118.700 -0.009 0.000 2.892 168 N HA 0.088 4.827 4.740 -0.001 0.000 0.300 168 N C -0.110 175.395 175.510 -0.008 0.000 1.211 168 N CA 0.031 53.076 53.050 -0.008 0.000 1.158 168 N CB -0.129 38.353 38.487 -0.008 0.000 1.455 168 N HN 0.347 nan 8.380 nan 0.000 0.524 169 L N 1.437 122.656 121.223 -0.007 0.000 2.380 169 L HA 0.223 4.562 4.340 -0.001 0.000 0.273 169 L C 0.507 177.373 176.870 -0.006 0.000 1.138 169 L CA -0.935 53.901 54.840 -0.007 0.000 0.832 169 L CB 0.852 42.908 42.059 -0.006 0.000 1.124 169 L HN -0.001 nan 8.230 nan 0.000 0.454 170 V N 2.361 122.272 119.914 -0.006 0.000 2.644 170 V HA -0.143 3.977 4.120 -0.001 0.000 0.305 170 V C 0.711 176.803 176.094 -0.004 0.000 1.053 170 V CA 0.226 62.523 62.300 -0.005 0.000 1.186 170 V CB 0.243 32.063 31.823 -0.005 0.000 0.895 170 V HN 0.737 nan 8.190 nan 0.000 0.490 171 D N 3.819 124.217 120.400 -0.004 0.000 2.434 171 D HA -0.018 4.621 4.640 -0.001 0.000 0.252 171 D C 1.181 177.480 176.300 -0.003 0.000 1.185 171 D CA 0.047 54.045 54.000 -0.003 0.000 0.886 171 D CB 0.876 41.675 40.800 -0.003 0.000 1.148 171 D HN 0.610 nan 8.370 nan 0.000 0.483 172 I N 3.468 124.036 120.570 -0.003 0.000 2.315 172 I HA -0.350 3.819 4.170 -0.001 0.000 0.251 172 I C 2.119 178.235 176.117 -0.002 0.000 1.125 172 I CA 1.528 62.827 61.300 -0.003 0.000 1.392 172 I CB 0.054 38.052 38.000 -0.002 0.000 1.065 172 I HN 0.417 nan 8.210 nan 0.000 0.424 173 S N -0.001 115.697 115.700 -0.002 0.000 2.474 173 S HA -0.170 4.300 4.470 -0.001 0.000 0.235 173 S C 1.861 176.460 174.600 -0.002 0.000 0.997 173 S CA 0.747 58.946 58.200 -0.002 0.000 0.949 173 S CB -0.379 62.820 63.200 -0.002 0.000 0.766 173 S HN 0.516 nan 8.310 nan 0.000 0.517 174 K N 0.915 121.314 120.400 -0.002 0.000 2.116 174 K HA 0.049 4.368 4.320 -0.001 0.000 0.203 174 K C 1.923 178.522 176.600 -0.002 0.000 1.052 174 K CA 1.412 57.697 56.287 -0.002 0.000 0.952 174 K CB -0.239 32.259 32.500 -0.002 0.000 0.729 174 K HN 0.527 nan 8.250 nan 0.000 0.446 175 V N -2.277 117.636 119.914 -0.002 0.000 3.647 175 V HA 0.326 4.445 4.120 -0.001 0.000 0.279 175 V C 0.429 176.522 176.094 -0.002 0.000 1.314 175 V CA -0.322 61.977 62.300 -0.002 0.000 1.125 175 V CB -0.140 31.682 31.823 -0.002 0.000 0.907 175 V HN 0.051 nan 8.190 nan 0.000 0.434 176 A N 0.361 123.180 122.820 -0.002 0.000 2.317 176 A HA 0.642 4.962 4.320 -0.001 0.000 0.327 176 A C 0.465 178.048 177.584 -0.001 0.000 1.178 176 A CA 0.278 52.314 52.037 -0.001 0.000 0.817 176 A CB 0.681 19.680 19.000 -0.001 0.000 1.189 176 A HN 0.481 nan 8.150 nan 0.000 0.489 177 D N 0.692 121.091 120.400 -0.001 0.000 2.723 177 D HA -0.183 4.456 4.640 -0.001 0.000 0.236 177 D C 0.607 176.907 176.300 -0.001 0.000 1.138 177 D CA 1.167 55.166 54.000 -0.001 0.000 0.676 177 D CB -1.043 39.757 40.800 -0.001 0.000 1.069 177 D HN 0.962 nan 8.370 nan 0.000 0.430 178 A N -0.420 122.399 122.820 -0.001 0.000 2.503 178 A HA 0.591 4.910 4.320 -0.001 0.000 0.263 178 A C 2.021 179.604 177.584 -0.001 0.000 1.360 178 A CA 0.882 52.919 52.037 -0.001 0.000 0.969 178 A CB -0.168 18.831 19.000 -0.001 0.000 1.000 178 A HN 0.499 nan 8.150 nan 0.000 0.530 179 A N -0.093 122.727 122.820 -0.001 0.000 1.855 179 A HA 0.184 4.503 4.320 -0.001 0.000 0.215 179 A C 1.859 179.443 177.584 -0.000 0.000 1.191 179 A CA 1.559 53.596 52.037 -0.001 0.000 0.613 179 A CB -0.615 18.385 19.000 -0.001 0.000 0.829 179 A HN 0.940 nan 8.150 nan 0.000 0.442 180 G N -0.217 108.582 108.800 -0.001 0.000 3.959 180 G HA2 0.431 4.390 3.960 -0.001 0.000 0.298 180 G HA3 0.431 4.390 3.960 -0.001 0.000 0.298 180 G C -0.062 174.838 174.900 -0.001 0.000 1.211 180 G CA -0.371 44.728 45.100 -0.001 0.000 1.001 180 G HN 0.380 nan 8.290 nan 0.000 0.561 181 K N 0.628 121.028 120.400 -0.001 0.000 2.376 181 K HA 0.508 4.828 4.320 -0.001 0.000 0.257 181 K C -0.857 175.743 176.600 -0.001 0.000 0.939 181 K CA -0.857 55.429 56.287 -0.001 0.000 0.809 181 K CB 2.307 34.806 32.500 -0.001 0.000 1.121 181 K HN -0.005 nan 8.250 nan 0.000 0.425 182 K N 0.880 121.280 120.400 -0.001 0.000 2.318 182 K HA 0.681 5.000 4.320 -0.001 0.000 0.249 182 K C -0.938 175.661 176.600 -0.001 0.000 0.942 182 K CA -0.597 55.690 56.287 -0.001 0.000 0.808 182 K CB 2.057 34.557 32.500 -0.000 0.000 1.189 182 K HN 0.729 nan 8.250 nan 0.000 0.428 183 G N 1.970 110.769 108.800 -0.001 0.000 2.704 183 G HA2 0.442 4.401 3.960 -0.001 0.000 0.293 183 G HA3 0.442 4.401 3.960 -0.001 0.000 0.293 183 G C -1.488 173.412 174.900 -0.001 0.000 1.421 183 G CA -0.875 44.224 45.100 -0.001 0.000 0.870 183 G HN 0.439 nan 8.290 nan 0.000 0.492 184 K N 0.641 121.041 120.400 -0.001 0.000 2.183 184 K HA 0.353 4.672 4.320 -0.001 0.000 0.274 184 K C 1.604 178.203 176.600 -0.001 0.000 1.009 184 K CA -0.654 55.632 56.287 -0.000 0.000 0.888 184 K CB 2.460 34.960 32.500 -0.000 0.000 1.078 184 K HN 0.370 nan 8.250 nan 0.000 0.459 185 V N -0.518 119.396 119.914 -0.001 0.000 2.392 185 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 185 V C 1.612 177.705 176.094 -0.001 0.000 1.059 185 V CA 1.985 64.285 62.300 -0.001 0.000 1.051 185 V CB -0.680 31.143 31.823 -0.000 0.000 0.658 185 V HN 0.908 nan 8.190 nan 0.000 0.455 186 D N 2.136 122.536 120.400 -0.001 0.000 2.393 186 D HA -0.118 4.521 4.640 -0.001 0.000 0.220 186 D C 1.719 178.018 176.300 -0.002 0.000 0.974 186 D CA 1.454 55.453 54.000 -0.001 0.000 0.931 186 D CB -0.277 40.523 40.800 0.000 0.000 0.889 186 D HN 0.638 nan 8.370 nan 0.000 0.512 187 A N 0.194 123.013 122.820 -0.002 0.000 2.209 187 A HA 0.263 4.583 4.320 -0.001 0.000 0.212 187 A C 2.215 179.797 177.584 -0.004 0.000 1.158 187 A CA 0.959 52.994 52.037 -0.003 0.000 0.742 187 A CB -0.658 18.340 19.000 -0.003 0.000 0.790 187 A HN 0.381 nan 8.150 nan 0.000 0.472 188 G N -0.668 108.129 108.800 -0.004 0.000 2.939 188 G HA2 0.288 4.248 3.960 -0.001 0.000 0.210 188 G HA3 0.288 4.248 3.960 -0.001 0.000 0.210 188 G C 0.524 175.419 174.900 -0.007 0.000 1.160 188 G CA -0.245 44.851 45.100 -0.006 0.000 0.770 188 G HN 0.429 nan 8.290 nan 0.000 0.543 189 I N 1.765 122.332 120.570 -0.006 0.000 2.533 189 I HA 0.195 4.365 4.170 -0.001 0.000 0.284 189 I C -0.464 175.649 176.117 -0.007 0.000 1.109 189 I CA -0.068 61.228 61.300 -0.006 0.000 1.412 189 I CB 1.396 39.394 38.000 -0.003 0.000 1.396 189 I HN -0.266 nan 8.210 nan 0.000 0.543 190 V N 6.760 126.668 119.914 -0.010 0.000 2.588 190 V HA 0.282 4.402 4.120 -0.001 0.000 0.304 190 V C 0.064 176.153 176.094 -0.008 0.000 1.042 190 V CA -1.107 61.186 62.300 -0.011 0.000 0.877 190 V CB 1.988 33.801 31.823 -0.017 0.000 0.996 190 V HN 0.562 nan 8.190 nan 0.000 0.425 191 K N 2.675 123.074 120.400 -0.002 0.000 2.412 191 K HA 0.352 4.671 4.320 -0.001 0.000 0.281 191 K C 1.062 177.667 176.600 0.008 0.000 1.027 191 K CA 0.313 56.605 56.287 0.008 0.000 0.989 191 K CB 1.444 33.949 32.500 0.009 0.000 0.935 191 K HN 0.811 nan 8.250 nan 0.000 0.475 192 A N 2.217 125.051 122.820 0.024 0.000 1.930 192 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 192 A C 0.899 178.527 177.584 0.074 0.000 1.176 192 A CA 1.530 53.579 52.037 0.021 0.000 0.632 192 A CB 0.008 19.004 19.000 -0.007 0.000 0.819 192 A HN 0.779 nan 8.150 nan 0.000 0.445 193 S N -3.828 111.933 115.700 0.101 0.000 2.752 193 S HA 0.615 5.084 4.470 -0.001 0.000 0.284 193 S C 0.209 174.817 174.600 0.013 0.000 1.189 193 S CA 0.021 58.262 58.200 0.068 0.000 0.835 193 S CB 0.990 64.246 63.200 0.094 0.000 1.192 193 S HN 1.058 nan 8.310 nan 0.000 0.506 194 A N 0.865 123.672 122.820 -0.022 0.000 2.359 194 A HA 0.551 4.870 4.320 -0.001 0.000 0.240 194 A C 0.711 178.265 177.584 -0.050 0.000 1.306 194 A CA -0.328 51.690 52.037 -0.032 0.000 0.898 194 A CB -1.204 17.774 19.000 -0.036 0.000 0.956 194 A HN 0.703 nan 8.150 nan 0.000 0.497 195 S N 0.314 115.974 115.700 -0.066 0.000 2.559 195 S HA 0.016 4.485 4.470 -0.001 0.000 0.282 195 S C 1.228 175.799 174.600 -0.048 0.000 1.336 195 S CA 0.188 58.336 58.200 -0.088 0.000 1.037 195 S CB 0.732 63.869 63.200 -0.106 0.000 0.853 195 S HN 0.603 nan 8.310 nan 0.000 0.523 196 K N 1.319 121.690 120.400 -0.049 0.000 2.031 196 K HA 0.037 4.357 4.320 -0.001 0.000 0.205 196 K C 1.356 177.945 176.600 -0.018 0.000 1.049 196 K CA 0.903 57.172 56.287 -0.031 0.000 0.939 196 K CB -0.191 32.290 32.500 -0.033 0.000 0.717 196 K HN 0.664 nan 8.250 nan 0.000 0.438 197 G N 0.411 109.202 108.800 -0.015 0.000 2.583 197 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.280 197 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.280 197 G C -0.487 174.420 174.900 0.011 0.000 1.376 197 G CA -0.279 44.821 45.100 -0.001 0.000 1.043 197 G HN 0.087 nan 8.290 nan 0.000 0.538 198 D N -1.553 118.859 120.400 0.020 0.000 2.340 198 D HA 0.031 4.670 4.640 -0.001 0.000 0.220 198 D C 0.604 176.935 176.300 0.051 0.000 1.039 198 D CA 0.138 54.157 54.000 0.031 0.000 0.866 198 D CB 0.227 41.042 40.800 0.025 0.000 0.913 198 D HN 0.339 nan 8.370 nan 0.000 0.523 199 E N -0.164 120.069 120.200 0.056 0.000 2.191 199 E HA 0.171 4.521 4.350 -0.001 0.000 0.274 199 E C -0.942 175.728 176.600 0.116 0.000 0.948 199 E CA -0.890 55.565 56.400 0.093 0.000 0.802 199 E CB 0.784 30.532 29.700 0.080 0.000 1.137 199 E HN 0.011 nan 8.360 nan 0.000 0.397 200 F N 3.378 123.347 119.950 0.031 0.000 2.529 200 F HA 0.102 4.628 4.527 -0.001 0.000 0.365 200 F C 0.587 176.439 175.800 0.087 0.000 1.102 200 F CA 0.651 58.651 58.000 0.001 0.000 1.271 200 F CB 0.843 39.813 39.000 -0.051 0.000 1.120 200 F HN 0.425 nan 8.300 nan 0.000 0.579 201 S N 1.583 116.804 115.700 -0.797 0.000 2.874 201 S HA 0.062 4.531 4.470 -0.001 0.000 0.257 201 S C -0.246 174.040 174.600 -0.524 0.000 0.975 201 S CA -0.469 57.527 58.200 -0.340 0.000 1.326 201 S CB -0.505 62.631 63.200 -0.106 0.000 1.215 201 S HN 0.624 nan 8.310 nan 0.000 0.679 202 D N 1.967 121.611 120.400 -1.260 0.000 2.600 202 D HA 0.321 4.960 4.640 -0.001 0.000 0.226 202 D C -1.007 174.947 176.300 -0.576 0.000 1.119 202 D CA -0.104 53.456 54.000 -0.734 0.000 1.051 202 D CB -0.795 39.667 40.800 -0.564 0.000 1.106 202 D HN 0.268 nan 8.370 nan 0.000 0.491 203 F N -0.185 119.592 119.950 -0.288 0.000 2.432 203 F HA 0.182 4.709 4.527 -0.001 0.000 0.329 203 F C 2.019 177.713 175.800 -0.177 0.000 1.076 203 F CA -0.787 57.128 58.000 -0.141 0.000 1.018 203 F CB 1.689 40.663 39.000 -0.044 0.000 1.201 203 F HN 0.035 nan 8.300 nan 0.000 0.489 204 S N 1.497 117.282 115.700 0.142 0.000 2.470 204 S HA 0.041 4.510 4.470 -0.001 0.000 0.222 204 S C 0.460 175.117 174.600 0.096 0.000 1.024 204 S CA -0.275 57.968 58.200 0.073 0.000 0.931 204 S CB -0.819 62.433 63.200 0.086 0.000 0.791 204 S HN 0.424 nan 8.310 nan 0.000 0.513 205 F N 3.588 123.639 119.950 0.168 0.000 2.518 205 F HA 0.444 4.971 4.527 -0.001 0.000 0.359 205 F C 0.118 175.961 175.800 0.072 0.000 1.118 205 F CA -1.271 56.811 58.000 0.136 0.000 1.287 205 F CB 0.336 39.462 39.000 0.209 0.000 1.132 205 F HN 0.095 nan 8.300 nan 0.000 0.587 206 K N 3.318 123.765 120.400 0.078 0.000 2.267 206 K HA 0.191 4.510 4.320 -0.001 0.000 0.282 206 K C -0.384 176.240 176.600 0.040 0.000 1.078 206 K CA -0.471 55.778 56.287 -0.063 0.000 0.903 206 K CB 1.049 33.544 32.500 -0.008 0.000 1.111 206 K HN 0.867 nan 8.250 nan 0.000 0.475 207 E N 3.505 123.633 120.200 -0.120 0.000 2.752 207 E HA -0.066 4.283 4.350 -0.001 0.000 0.241 207 E C 0.099 176.728 176.600 0.047 0.000 1.016 207 E CA -0.096 56.354 56.400 0.084 0.000 0.952 207 E CB 0.105 29.781 29.700 -0.040 0.000 0.921 207 E HN 0.787 nan 8.360 nan 0.000 0.515 208 G N 4.406 113.240 108.800 0.058 0.000 2.559 208 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.235 208 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.235 208 G C -0.353 174.522 174.900 -0.043 0.000 1.266 208 G CA -0.309 44.783 45.100 -0.013 0.000 0.847 208 G HN 0.781 nan 8.290 nan 0.000 0.583 209 N N -1.016 117.658 118.700 -0.043 0.000 2.310 209 N HA 0.591 5.331 4.740 -0.001 0.000 0.292 209 N C -1.295 174.191 175.510 -0.040 0.000 1.049 209 N CA -0.768 52.254 53.050 -0.047 0.000 0.849 209 N CB 2.304 40.772 38.487 -0.032 0.000 1.532 209 N HN 0.535 nan 8.380 nan 0.000 0.479 210 T N -0.145 114.380 114.554 -0.048 0.000 3.709 210 T HA 0.564 4.913 4.350 -0.001 0.000 0.378 210 T C -1.345 173.340 174.700 -0.025 0.000 1.352 210 T CA -0.545 61.540 62.100 -0.024 0.000 1.144 210 T CB 0.449 69.305 68.868 -0.020 0.000 1.289 210 T HN 0.820 nan 8.240 nan 0.000 0.476 211 A N 3.626 126.448 122.820 0.003 0.000 2.524 211 A HA 0.587 4.907 4.320 -0.001 0.000 0.250 211 A C 0.656 178.256 177.584 0.025 0.000 1.078 211 A CA 0.313 52.357 52.037 0.012 0.000 0.761 211 A CB 0.169 19.184 19.000 0.023 0.000 1.012 211 A HN 0.887 nan 8.150 nan 0.000 0.500 212 T N 2.379 116.951 114.554 0.030 0.000 2.906 212 T HA 0.580 4.929 4.350 -0.001 0.000 0.295 212 T C -0.544 174.204 174.700 0.079 0.000 1.061 212 T CA -0.557 61.582 62.100 0.064 0.000 1.000 212 T CB 0.486 69.406 68.868 0.088 0.000 1.103 212 T HN 0.503 nan 8.240 nan 0.000 0.486 213 L N 3.383 124.660 121.223 0.091 0.000 2.334 213 L HA 0.508 4.848 4.340 -0.001 0.000 0.277 213 L C 0.502 177.420 176.870 0.080 0.000 1.075 213 L CA -0.811 54.077 54.840 0.079 0.000 0.804 213 L CB 0.992 43.093 42.059 0.070 0.000 1.174 213 L HN 0.515 nan 8.230 nan 0.000 0.438 214 K N 2.393 122.836 120.400 0.071 0.000 2.276 214 K HA 0.144 4.463 4.320 -0.001 0.000 0.283 214 K C 1.011 177.653 176.600 0.069 0.000 1.044 214 K CA -0.556 55.770 56.287 0.065 0.000 0.944 214 K CB 1.420 33.957 32.500 0.062 0.000 1.012 214 K HN 0.505 nan 8.250 nan 0.000 0.472 215 I N 3.016 123.620 120.570 0.057 0.000 2.502 215 I HA -0.279 3.890 4.170 -0.001 0.000 0.258 215 I C 1.820 178.045 176.117 0.180 0.000 1.172 215 I CA 1.459 62.819 61.300 0.100 0.000 1.430 215 I CB -0.868 37.182 38.000 0.083 0.000 1.086 215 I HN 0.768 nan 8.210 nan 0.000 0.440 216 A N -0.145 122.765 122.820 0.151 0.000 1.930 216 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 216 A C 1.933 179.634 177.584 0.196 0.000 1.176 216 A CA 1.314 53.469 52.037 0.195 0.000 0.632 216 A CB -0.348 18.726 19.000 0.123 0.000 0.819 216 A HN 0.377 nan 8.150 nan 0.000 0.445 217 D N -0.092 120.388 120.400 0.134 0.000 2.117 217 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 217 D C 1.765 178.131 176.300 0.110 0.000 0.982 217 D CA 1.128 55.193 54.000 0.109 0.000 0.828 217 D CB -0.313 40.534 40.800 0.078 0.000 0.967 217 D HN 0.499 nan 8.370 nan 0.000 0.464 218 I N 0.102 120.737 120.570 0.108 0.000 2.756 218 I HA -0.225 3.944 4.170 -0.001 0.000 0.262 218 I C 1.824 178.003 176.117 0.104 0.000 1.225 218 I CA 0.535 61.889 61.300 0.090 0.000 1.472 218 I CB 0.034 38.052 38.000 0.030 0.000 1.094 218 I HN -0.168 nan 8.210 nan 0.000 0.454 219 F N 0.180 120.108 119.950 -0.037 0.000 2.219 219 F HA -0.063 4.463 4.527 -0.001 0.000 0.294 219 F C 2.049 177.795 175.800 -0.090 0.000 1.086 219 F CA 1.411 59.334 58.000 -0.128 0.000 1.330 219 F CB -0.206 38.648 39.000 -0.243 0.000 1.047 219 F HN -0.167 nan 8.300 nan 0.000 0.495 220 V N 0.256 120.201 119.914 0.053 0.000 2.453 220 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 220 V C 2.268 178.319 176.094 -0.071 0.000 1.048 220 V CA 1.904 64.188 62.300 -0.026 0.000 1.049 220 V CB -0.836 31.023 31.823 0.060 0.000 0.672 220 V HN 0.391 nan 8.190 nan 0.000 0.457 221 Q N -0.060 119.729 119.800 -0.020 0.000 2.364 221 Q HA -0.185 4.155 4.340 -0.001 0.000 0.209 221 Q C 1.697 177.653 176.000 -0.074 0.000 0.977 221 Q CA 1.342 57.142 55.803 -0.005 0.000 0.885 221 Q CB 0.147 28.936 28.738 0.083 0.000 0.941 221 Q HN 0.748 nan 8.270 nan 0.000 0.464 222 E N -0.248 119.860 120.200 -0.154 0.000 2.539 222 E HA 0.060 4.409 4.350 -0.001 0.000 0.215 222 E C -0.531 175.898 176.600 -0.286 0.000 0.965 222 E CA 0.143 56.412 56.400 -0.219 0.000 1.019 222 E CB 0.755 30.331 29.700 -0.206 0.000 1.059 222 E HN 0.160 nan 8.360 nan 0.000 0.496 223 K N 0.155 120.343 120.400 -0.352 0.000 2.911 223 K HA 0.223 4.542 4.320 -0.001 0.000 0.239 223 K C 0.200 176.615 176.600 -0.308 0.000 1.371 223 K CA -0.426 55.641 56.287 -0.366 0.000 0.872 223 K CB 0.008 32.188 32.500 -0.533 0.000 1.322 223 K HN 0.049 nan 8.250 nan 0.000 0.527 224 G N 0.000 108.701 108.800 -0.165 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925