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 3b59_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSRVTEIRYV GYGVKDFDAE KAFYADVWGL EPVGEDANNA WFKAQGADEH DATA SEQUENCE HVVQLRRADE NRIDVIALAA DSRSDVDALR ASVEAAGCKV ASEPAVLATP DATA SEQUENCE GGGYGFRFFS PDGLLFEVSS DVAKGAKRDL ARWEGVPVKI SHIVLHSPNH DATA SEQUENCE QDXVKFFTDV LGFKVSDWLG DFXCFLRCNS AHHRIAILPG PPCLNHVAYD DATA SEQUENCE XLSVDDXXRG AHRLKVKGID IGWGPGRHTA GNNTFSYFVT PGGFVTEYTS DATA SEQUENCE ELEEVDFDTH QYKVHVPAPX VXDQWGIGTG GPQTLPHPHA NPGLFQTAEA DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.861 176.870 -0.014 0.000 1.165 3 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 3 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 4 S N -0.225 115.461 115.700 -0.023 0.000 2.707 4 S HA 1.001 5.472 4.470 0.001 0.000 0.276 4 S C -0.467 174.111 174.600 -0.038 0.000 1.179 4 S CA -0.633 57.552 58.200 -0.026 0.000 0.992 4 S CB 1.866 65.055 63.200 -0.020 0.000 1.030 4 S HN 0.791 nan 8.310 nan 0.000 0.554 5 R N -1.389 119.078 120.500 -0.054 0.000 2.747 5 R HA 0.644 4.985 4.340 0.001 0.000 0.272 5 R C -1.802 174.428 176.300 -0.117 0.000 1.032 5 R CA -1.125 54.925 56.100 -0.085 0.000 0.896 5 R CB 0.491 30.738 30.300 -0.089 0.000 1.253 5 R HN 0.421 nan 8.270 nan 0.000 0.461 6 V N 1.271 121.080 119.914 -0.174 0.000 2.715 6 V HA 0.134 4.255 4.120 0.001 0.000 0.299 6 V C 1.053 176.964 176.094 -0.304 0.000 1.054 6 V CA 0.748 62.932 62.300 -0.192 0.000 1.077 6 V CB 1.328 33.049 31.823 -0.170 0.000 0.972 6 V HN 1.059 nan 8.190 nan 0.000 0.484 7 T N -0.151 114.280 114.554 -0.205 0.000 2.975 7 T HA 0.385 4.736 4.350 0.001 0.000 0.257 7 T C 0.283 174.889 174.700 -0.158 0.000 1.003 7 T CA -0.149 61.816 62.100 -0.226 0.000 0.932 7 T CB 0.620 69.386 68.868 -0.170 0.000 1.087 7 T HN 0.575 nan 8.240 nan 0.000 0.512 8 E N -0.103 120.047 120.200 -0.083 0.000 2.421 8 E HA 0.425 4.776 4.350 0.001 0.000 0.278 8 E C -1.741 174.891 176.600 0.053 0.000 1.141 8 E CA -0.651 55.744 56.400 -0.007 0.000 0.880 8 E CB 1.617 31.309 29.700 -0.012 0.000 1.381 8 E HN 0.204 nan 8.360 nan 0.000 0.436 9 I N 1.946 122.558 120.570 0.070 0.000 2.359 9 I HA 0.334 4.505 4.170 0.001 0.000 0.294 9 I C 1.616 177.749 176.117 0.027 0.000 0.987 9 I CA -0.223 61.117 61.300 0.067 0.000 1.225 9 I CB 1.219 39.264 38.000 0.075 0.000 1.366 9 I HN 0.307 nan 8.210 nan 0.000 0.466 10 R N 4.600 125.092 120.500 -0.012 0.000 2.039 10 R HA 0.168 4.509 4.340 0.001 0.000 0.218 10 R C -0.672 175.682 176.300 0.090 0.000 1.220 10 R CA 0.807 56.917 56.100 0.017 0.000 0.993 10 R CB 0.231 30.527 30.300 -0.007 0.000 0.881 10 R HN 0.672 nan 8.270 nan 0.000 0.450 11 Y N -3.032 117.248 120.300 -0.032 0.000 2.689 11 Y HA 0.582 5.133 4.550 0.002 0.000 0.333 11 Y C -1.368 174.512 175.900 -0.034 0.000 1.208 11 Y CA -1.473 56.626 58.100 -0.003 0.000 1.055 11 Y CB 1.119 39.603 38.460 0.040 0.000 1.304 11 Y HN -0.294 nan 8.280 nan 0.000 0.455 12 V N 1.736 121.759 119.914 0.182 0.000 2.495 12 V HA 0.780 4.901 4.120 0.001 0.000 0.298 12 V C 0.143 176.271 176.094 0.057 0.000 1.031 12 V CA -0.279 61.967 62.300 -0.091 0.000 0.871 12 V CB 1.569 33.224 31.823 -0.280 0.000 0.988 12 V HN 1.124 nan 8.190 nan 0.000 0.432 13 G N 3.531 112.296 108.800 -0.060 0.000 2.335 13 G HA2 0.587 4.548 3.960 0.001 0.000 0.316 13 G HA3 0.587 4.548 3.960 0.001 0.000 0.316 13 G C -1.370 173.399 174.900 -0.219 0.000 1.129 13 G CA -0.168 44.946 45.100 0.024 0.000 0.899 13 G HN 0.498 nan 8.290 nan 0.000 0.448 14 Y N 0.713 120.955 120.300 -0.097 0.000 2.409 14 Y HA 0.581 5.132 4.550 0.001 0.000 0.339 14 Y C 0.856 176.732 175.900 -0.039 0.000 1.033 14 Y CA -0.649 57.345 58.100 -0.176 0.000 1.094 14 Y CB 2.467 40.699 38.460 -0.380 0.000 1.210 14 Y HN 0.639 nan 8.280 nan 0.000 0.456 15 G N 1.802 110.715 108.800 0.189 0.000 2.335 15 G HA2 0.557 4.518 3.960 0.001 0.000 0.314 15 G HA3 0.557 4.518 3.960 0.001 0.000 0.314 15 G C -1.335 173.745 174.900 0.300 0.000 1.129 15 G CA -0.629 44.579 45.100 0.180 0.000 0.912 15 G HN 0.516 nan 8.290 nan 0.000 0.443 16 V N 1.470 121.551 119.914 0.278 0.000 2.735 16 V HA 0.491 4.612 4.120 0.001 0.000 0.310 16 V C 1.031 177.248 176.094 0.205 0.000 1.061 16 V CA -1.087 61.401 62.300 0.313 0.000 0.913 16 V CB 1.943 33.977 31.823 0.351 0.000 1.005 16 V HN 0.742 nan 8.190 nan 0.000 0.428 17 K N 0.937 121.423 120.400 0.143 0.000 2.021 17 K HA -0.037 4.284 4.320 0.001 0.000 0.205 17 K C 0.785 177.446 176.600 0.102 0.000 1.047 17 K CA 1.324 57.662 56.287 0.084 0.000 0.943 17 K CB 0.138 32.656 32.500 0.030 0.000 0.725 17 K HN 0.890 nan 8.250 nan 0.000 0.439 18 D N 0.664 121.119 120.400 0.093 0.000 2.639 18 D HA -0.025 4.616 4.640 0.001 0.000 0.233 18 D C 0.675 177.064 176.300 0.148 0.000 1.161 18 D CA -0.279 53.775 54.000 0.091 0.000 1.003 18 D CB -0.132 40.681 40.800 0.023 0.000 1.034 18 D HN 0.081 nan 8.370 nan 0.000 0.514 19 F N 2.402 122.374 119.950 0.036 0.000 2.065 19 F HA -0.249 4.279 4.527 0.001 0.000 0.298 19 F C 1.663 177.499 175.800 0.060 0.000 1.112 19 F CA 1.713 59.744 58.000 0.052 0.000 1.212 19 F CB 0.184 39.207 39.000 0.039 0.000 0.975 19 F HN 0.233 nan 8.300 nan 0.000 0.476 20 D N 0.171 120.625 120.400 0.090 0.000 2.149 20 D HA -0.190 4.450 4.640 0.001 0.000 0.198 20 D C 2.291 178.553 176.300 -0.064 0.000 0.990 20 D CA 1.532 55.511 54.000 -0.035 0.000 0.839 20 D CB -0.371 40.469 40.800 0.067 0.000 0.948 20 D HN 0.441 nan 8.370 nan 0.000 0.460 21 A N 0.915 123.718 122.820 -0.029 0.000 1.929 21 A HA -0.151 4.170 4.320 0.001 0.000 0.216 21 A C 2.101 179.648 177.584 -0.062 0.000 1.176 21 A CA 1.301 53.314 52.037 -0.040 0.000 0.628 21 A CB -0.273 18.702 19.000 -0.041 0.000 0.816 21 A HN 0.049 nan 8.150 nan 0.000 0.444 22 E N 0.372 120.527 120.200 -0.075 0.000 2.072 22 E HA -0.179 4.171 4.350 0.001 0.000 0.191 22 E C 1.972 178.541 176.600 -0.052 0.000 0.985 22 E CA 1.677 58.028 56.400 -0.082 0.000 0.801 22 E CB -0.204 29.491 29.700 -0.008 0.000 0.750 22 E HN 0.600 nan 8.360 nan 0.000 0.452 23 K N -0.326 119.999 120.400 -0.124 0.000 2.032 23 K HA -0.135 4.186 4.320 0.001 0.000 0.209 23 K C 1.954 178.539 176.600 -0.024 0.000 1.048 23 K CA 1.472 57.721 56.287 -0.063 0.000 0.927 23 K CB -0.293 32.037 32.500 -0.283 0.000 0.712 23 K HN 0.167 nan 8.250 nan 0.000 0.441 24 A N 0.298 123.098 122.820 -0.033 0.000 2.066 24 A HA -0.082 4.239 4.320 0.001 0.000 0.218 24 A C 1.851 179.410 177.584 -0.043 0.000 1.157 24 A CA 0.816 52.843 52.037 -0.016 0.000 0.670 24 A CB -0.642 18.355 19.000 -0.005 0.000 0.804 24 A HN 0.553 nan 8.150 nan 0.000 0.453 25 F N -0.512 119.293 119.950 -0.241 0.000 2.084 25 F HA -0.137 4.390 4.527 0.001 0.000 0.296 25 F C 2.028 177.616 175.800 -0.353 0.000 1.111 25 F CA 1.561 59.365 58.000 -0.327 0.000 1.224 25 F CB -0.576 38.127 39.000 -0.494 0.000 0.991 25 F HN 0.293 nan 8.300 nan 0.000 0.471 26 Y N 0.095 120.045 120.300 -0.584 0.000 2.224 26 Y HA -0.130 4.420 4.550 0.001 0.000 0.289 26 Y C 2.603 178.169 175.900 -0.557 0.000 1.146 26 Y CA 1.231 58.860 58.100 -0.785 0.000 1.182 26 Y CB -0.694 37.085 38.460 -1.135 0.000 0.983 26 Y HN 0.205 nan 8.280 nan 0.000 0.524 27 A N -0.597 122.059 122.820 -0.273 0.000 1.935 27 A HA -0.078 4.243 4.320 0.001 0.000 0.214 27 A C 1.452 179.006 177.584 -0.051 0.000 1.178 27 A CA 1.618 53.633 52.037 -0.036 0.000 0.640 27 A CB -0.174 18.922 19.000 0.160 0.000 0.825 27 A HN 0.311 nan 8.150 nan 0.000 0.447 28 D N -1.362 118.983 120.400 -0.093 0.000 2.417 28 D HA 0.161 4.801 4.640 0.001 0.000 0.207 28 D C 1.503 177.738 176.300 -0.109 0.000 1.075 28 D CA 0.669 54.626 54.000 -0.072 0.000 0.851 28 D CB 0.807 41.585 40.800 -0.035 0.000 0.976 28 D HN 0.260 nan 8.370 nan 0.000 0.505 29 V N -0.556 119.235 119.914 -0.206 0.000 2.948 29 V HA 0.050 4.171 4.120 0.001 0.000 0.234 29 V C 1.843 177.782 176.094 -0.258 0.000 1.205 29 V CA -0.051 62.121 62.300 -0.213 0.000 1.234 29 V CB 0.425 32.138 31.823 -0.183 0.000 1.020 29 V HN 0.266 nan 8.190 nan 0.000 0.491 30 W N 1.317 122.147 121.300 -0.784 0.000 2.467 30 W HA 0.124 4.785 4.660 0.001 0.000 0.275 30 W C 1.487 177.846 176.519 -0.268 0.000 1.239 30 W CA 1.330 58.279 57.345 -0.659 0.000 1.266 30 W CB 0.442 29.267 29.460 -1.058 0.000 1.112 30 W HN 0.488 nan 8.180 nan 0.000 0.576 31 G N 0.608 109.308 108.800 -0.167 0.000 2.148 31 G HA2 -0.233 3.727 3.960 0.001 0.000 0.203 31 G HA3 -0.233 3.727 3.960 0.001 0.000 0.203 31 G C -0.170 174.698 174.900 -0.054 0.000 0.993 31 G CA -0.154 44.859 45.100 -0.146 0.000 0.661 31 G HN 0.115 nan 8.290 nan 0.000 0.518 32 L N 0.118 121.351 121.223 0.016 0.000 2.421 32 L HA 0.685 5.026 4.340 0.001 0.000 0.263 32 L C 0.585 177.545 176.870 0.151 0.000 1.122 32 L CA -0.834 54.070 54.840 0.107 0.000 0.804 32 L CB 1.267 43.413 42.059 0.144 0.000 1.150 32 L HN 0.186 nan 8.230 nan 0.000 0.457 33 E N 2.677 122.989 120.200 0.187 0.000 2.174 33 E HA 0.309 4.659 4.350 0.001 0.000 0.282 33 E C -2.464 174.286 176.600 0.250 0.000 0.992 33 E CA -1.988 54.515 56.400 0.172 0.000 0.803 33 E CB 1.340 31.098 29.700 0.096 0.000 1.090 33 E HN 0.130 nan 8.360 nan 0.000 0.396 34 P HA -0.033 nan 4.420 nan 0.000 0.267 34 P C -0.267 177.027 177.300 -0.010 0.000 1.205 34 P CA 0.073 63.233 63.100 0.099 0.000 0.765 34 P CB 1.022 32.780 31.700 0.095 0.000 0.828 35 V N 2.280 122.135 119.914 -0.099 0.000 3.484 35 V HA 0.438 4.559 4.120 0.001 0.000 0.252 35 V C 0.815 176.867 176.094 -0.070 0.000 1.282 35 V CA 1.057 63.311 62.300 -0.075 0.000 1.104 35 V CB 0.361 32.144 31.823 -0.067 0.000 0.868 35 V HN 0.810 nan 8.190 nan 0.000 0.457 36 G N -0.571 108.217 108.800 -0.021 0.000 2.519 36 G HA2 0.629 4.589 3.960 0.001 0.000 0.292 36 G HA3 0.629 4.589 3.960 0.001 0.000 0.292 36 G C -1.720 173.346 174.900 0.277 0.000 1.507 36 G CA -0.352 44.785 45.100 0.061 0.000 0.806 36 G HN 0.083 nan 8.290 nan 0.000 0.523 37 E N -0.789 119.566 120.200 0.258 0.000 2.445 37 E HA 0.602 4.953 4.350 0.001 0.000 0.279 37 E C -1.259 175.512 176.600 0.285 0.000 1.018 37 E CA -0.759 55.807 56.400 0.277 0.000 0.816 37 E CB 3.047 32.821 29.700 0.123 0.000 1.356 37 E HN 0.738 nan 8.360 nan 0.000 0.462 38 D N -0.830 119.718 120.400 0.246 0.000 3.145 38 D HA 0.314 4.955 4.640 0.001 0.000 0.345 38 D C 0.204 176.576 176.300 0.120 0.000 1.391 38 D CA 0.011 54.116 54.000 0.174 0.000 0.930 38 D CB -0.144 40.783 40.800 0.212 0.000 1.451 38 D HN 0.413 nan 8.370 nan 0.000 0.555 39 A N -0.267 122.593 122.820 0.066 0.000 1.858 39 A HA -0.102 4.219 4.320 0.001 0.000 0.216 39 A C 1.335 178.876 177.584 -0.071 0.000 1.190 39 A CA 1.738 53.786 52.037 0.019 0.000 0.617 39 A CB -0.735 18.265 19.000 0.001 0.000 0.827 39 A HN 0.553 nan 8.150 nan 0.000 0.443 40 N N -0.070 118.547 118.700 -0.138 0.000 2.234 40 N HA 0.144 4.885 4.740 0.001 0.000 0.227 40 N C -0.858 174.389 175.510 -0.438 0.000 1.151 40 N CA 0.005 52.831 53.050 -0.373 0.000 0.865 40 N CB 0.361 38.692 38.487 -0.260 0.000 1.066 40 N HN 0.472 nan 8.380 nan 0.000 0.515 41 N N 0.406 118.991 118.700 -0.191 0.000 2.396 41 N HA 0.583 5.324 4.740 0.001 0.000 0.275 41 N C -1.451 173.917 175.510 -0.237 0.000 1.218 41 N CA -0.427 52.455 53.050 -0.281 0.000 0.812 41 N CB 2.826 41.000 38.487 -0.521 0.000 1.592 41 N HN -0.059 nan 8.380 nan 0.000 0.480 42 A N 0.890 123.372 122.820 -0.563 0.000 2.488 42 A HA 0.617 4.938 4.320 0.001 0.000 0.295 42 A C -1.809 175.252 177.584 -0.872 0.000 1.045 42 A CA -0.715 51.023 52.037 -0.499 0.000 0.703 42 A CB 1.503 20.357 19.000 -0.244 0.000 1.271 42 A HN 0.541 nan 8.150 nan 0.000 0.400 43 W N 1.329 122.287 121.300 -0.571 0.000 2.627 43 W HA 0.732 5.392 4.660 0.001 0.000 0.339 43 W C -1.434 174.599 176.519 -0.811 0.000 1.058 43 W CA -0.438 56.584 57.345 -0.539 0.000 1.223 43 W CB 1.909 31.090 29.460 -0.466 0.000 1.389 43 W HN 0.574 nan 8.180 nan 0.000 0.541 44 F N 1.134 121.168 119.950 0.140 0.000 2.601 44 F HA 0.362 4.890 4.527 0.001 0.000 0.309 44 F C 0.025 175.911 175.800 0.144 0.000 1.089 44 F CA -1.126 56.928 58.000 0.091 0.000 0.940 44 F CB 2.145 41.134 39.000 -0.018 0.000 1.273 44 F HN 0.103 nan 8.300 nan 0.000 0.450 45 K N 1.237 121.815 120.400 0.297 0.000 2.443 45 K HA 0.959 5.279 4.320 0.001 0.000 0.251 45 K C -1.411 175.310 176.600 0.202 0.000 0.972 45 K CA -1.094 55.328 56.287 0.225 0.000 0.833 45 K CB 2.323 34.897 32.500 0.122 0.000 1.317 45 K HN 0.684 nan 8.250 nan 0.000 0.441 46 A N 1.848 124.786 122.820 0.196 0.000 2.363 46 A HA 0.130 4.451 4.320 0.001 0.000 0.270 46 A C 0.704 178.351 177.584 0.105 0.000 1.121 46 A CA -0.458 51.684 52.037 0.174 0.000 0.800 46 A CB 0.517 19.644 19.000 0.212 0.000 1.052 46 A HN 0.895 nan 8.150 nan 0.000 0.493 47 Q N 2.144 121.988 119.800 0.073 0.000 2.167 47 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 47 Q C 1.587 177.606 176.000 0.032 0.000 0.970 47 Q CA 1.354 57.182 55.803 0.041 0.000 0.855 47 Q CB 0.025 28.775 28.738 0.020 0.000 0.911 47 Q HN 0.908 nan 8.270 nan 0.000 0.438 48 G N -0.273 108.548 108.800 0.037 0.000 3.233 48 G HA2 0.426 4.387 3.960 0.001 0.000 0.227 48 G HA3 0.426 4.387 3.960 0.001 0.000 0.227 48 G C -0.178 174.742 174.900 0.034 0.000 1.175 48 G CA 0.379 45.494 45.100 0.026 0.000 0.781 48 G HN 0.271 nan 8.290 nan 0.000 0.542 49 A N 0.353 123.201 122.820 0.047 0.000 2.539 49 A HA 0.557 4.878 4.320 0.001 0.000 0.296 49 A C -0.043 177.568 177.584 0.044 0.000 1.073 49 A CA -0.329 51.735 52.037 0.046 0.000 0.700 49 A CB 1.244 20.280 19.000 0.060 0.000 1.296 49 A HN 0.087 nan 8.150 nan 0.000 0.405 50 D N 0.194 120.616 120.400 0.038 0.000 2.325 50 D HA 0.145 4.786 4.640 0.001 0.000 0.225 50 D C 0.267 176.597 176.300 0.051 0.000 1.096 50 D CA -0.073 53.949 54.000 0.036 0.000 0.844 50 D CB 0.179 40.997 40.800 0.030 0.000 0.925 50 D HN 0.427 nan 8.370 nan 0.000 0.513 51 E N 0.606 120.841 120.200 0.059 0.000 2.415 51 E HA -0.126 4.225 4.350 0.001 0.000 0.263 51 E C 1.239 177.893 176.600 0.090 0.000 0.995 51 E CA 0.066 56.509 56.400 0.071 0.000 0.915 51 E CB 0.267 30.009 29.700 0.069 0.000 0.951 51 E HN 0.206 nan 8.360 nan 0.000 0.449 52 H N 5.137 124.216 119.070 0.016 0.000 2.394 52 H HA -0.172 4.384 4.556 0.001 0.000 0.297 52 H C 0.039 175.467 175.328 0.167 0.000 1.113 52 H CA 2.234 58.324 56.048 0.070 0.000 1.277 52 H CB 0.212 30.028 29.762 0.090 0.000 1.370 52 H HN 0.720 nan 8.280 nan 0.000 0.506 53 H N -3.332 115.860 119.070 0.203 0.000 3.094 53 H HA 0.210 4.767 4.556 0.002 0.000 0.335 53 H C 0.152 175.618 175.328 0.230 0.000 1.254 53 H CA 0.080 56.236 56.048 0.179 0.000 1.240 53 H CB 0.744 30.642 29.762 0.227 0.000 1.936 53 H HN -0.005 nan 8.280 nan 0.000 0.536 54 V N -0.102 119.994 119.914 0.303 0.000 3.645 54 V HA 0.389 4.510 4.120 0.001 0.000 0.275 54 V C 0.020 176.329 176.094 0.358 0.000 1.356 54 V CA 0.205 62.685 62.300 0.300 0.000 1.051 54 V CB 0.437 32.428 31.823 0.280 0.000 0.828 54 V HN 0.319 nan 8.190 nan 0.000 0.441 55 V N 1.114 121.231 119.914 0.338 0.000 2.808 55 V HA 0.549 4.670 4.120 0.001 0.000 0.308 55 V C -1.119 175.084 176.094 0.182 0.000 1.099 55 V CA -0.387 62.056 62.300 0.238 0.000 0.920 55 V CB 1.945 33.707 31.823 -0.101 0.000 1.014 55 V HN 0.542 nan 8.190 nan 0.000 0.425 56 Q N 3.889 123.750 119.800 0.101 0.000 2.304 56 Q HA 0.716 5.057 4.340 0.001 0.000 0.270 56 Q C -2.107 173.854 176.000 -0.064 0.000 1.035 56 Q CA -0.606 55.066 55.803 -0.217 0.000 0.781 56 Q CB 2.172 30.704 28.738 -0.343 0.000 1.261 56 Q HN 0.738 nan 8.270 nan 0.000 0.444 57 L N 3.241 124.397 121.223 -0.112 0.000 2.329 57 L HA 0.673 5.014 4.340 0.001 0.000 0.279 57 L C -0.385 176.552 176.870 0.112 0.000 1.014 57 L CA -0.789 54.126 54.840 0.125 0.000 0.814 57 L CB 2.009 44.225 42.059 0.261 0.000 1.257 57 L HN 0.529 nan 8.230 nan 0.000 0.424 58 R N 2.802 123.367 120.500 0.108 0.000 2.480 58 R HA 0.375 4.716 4.340 0.001 0.000 0.306 58 R C -0.515 175.721 176.300 -0.107 0.000 0.958 58 R CA -0.801 55.258 56.100 -0.068 0.000 0.861 58 R CB 1.540 31.802 30.300 -0.064 0.000 1.171 58 R HN 0.604 nan 8.270 nan 0.000 0.445 59 R N 3.024 123.198 120.500 -0.543 0.000 2.458 59 R HA 0.227 4.568 4.340 0.001 0.000 0.303 59 R C -1.131 175.067 176.300 -0.169 0.000 1.013 59 R CA 0.524 56.348 56.100 -0.459 0.000 1.026 59 R CB 0.609 30.454 30.300 -0.757 0.000 0.948 59 R HN 0.706 nan 8.270 nan 0.000 0.417 60 A N 3.149 125.949 122.820 -0.033 0.000 2.524 60 A HA 0.317 4.638 4.320 0.001 0.000 0.286 60 A C -0.416 177.176 177.584 0.013 0.000 1.203 60 A CA -0.765 51.270 52.037 -0.003 0.000 0.736 60 A CB 1.367 20.392 19.000 0.042 0.000 1.322 60 A HN 0.780 nan 8.150 nan 0.000 0.424 61 D N -0.457 119.951 120.400 0.014 0.000 2.355 61 D HA 0.098 4.739 4.640 0.001 0.000 0.206 61 D C 0.073 176.383 176.300 0.017 0.000 1.010 61 D CA 0.828 54.834 54.000 0.011 0.000 0.875 61 D CB 0.869 41.671 40.800 0.003 0.000 0.966 61 D HN 0.624 nan 8.370 nan 0.000 0.512 62 E N 0.911 121.129 120.200 0.031 0.000 2.292 62 E HA 0.167 4.518 4.350 0.001 0.000 0.272 62 E C -0.909 175.734 176.600 0.073 0.000 0.881 62 E CA -0.741 55.677 56.400 0.031 0.000 0.754 62 E CB 1.458 31.170 29.700 0.020 0.000 1.201 62 E HN -0.227 nan 8.360 nan 0.000 0.425 63 N N 3.889 122.630 118.700 0.068 0.000 2.492 63 N HA 0.178 4.919 4.740 0.001 0.000 0.262 63 N C -0.208 175.437 175.510 0.225 0.000 1.202 63 N CA 0.457 53.610 53.050 0.171 0.000 0.926 63 N CB 0.675 39.132 38.487 -0.050 0.000 1.078 63 N HN 0.595 nan 8.380 nan 0.000 0.454 64 R N -0.000 120.733 120.500 0.388 0.000 2.764 64 R HA 0.423 4.764 4.340 0.001 0.000 0.276 64 R C -1.621 174.806 176.300 0.211 0.000 1.021 64 R CA -0.792 55.469 56.100 0.269 0.000 0.870 64 R CB 0.603 30.979 30.300 0.127 0.000 1.293 64 R HN 0.142 nan 8.270 nan 0.000 0.469 65 I N 2.068 122.667 120.570 0.048 0.000 2.339 65 I HA 0.212 4.382 4.170 0.001 0.000 0.290 65 I C 0.073 176.110 176.117 -0.133 0.000 0.994 65 I CA -0.412 60.797 61.300 -0.151 0.000 1.191 65 I CB 1.367 39.233 38.000 -0.222 0.000 1.343 65 I HN 0.715 nan 8.210 nan 0.000 0.458 66 D N 4.127 124.441 120.400 -0.143 0.000 2.216 66 D HA 0.072 4.713 4.640 0.001 0.000 0.208 66 D C 0.466 176.662 176.300 -0.174 0.000 0.960 66 D CA 1.156 55.098 54.000 -0.098 0.000 0.861 66 D CB 1.204 41.979 40.800 -0.041 0.000 0.985 66 D HN 0.272 nan 8.370 nan 0.000 0.493 67 V N 0.385 120.151 119.914 -0.247 0.000 3.108 67 V HA 0.290 4.411 4.120 0.001 0.000 0.287 67 V C -1.845 173.974 176.094 -0.459 0.000 1.436 67 V CA -0.756 61.333 62.300 -0.352 0.000 1.001 67 V CB 2.415 34.095 31.823 -0.239 0.000 1.141 67 V HN -0.134 nan 8.190 nan 0.000 0.443 68 I N 5.404 125.593 120.570 -0.635 0.000 2.354 68 I HA 0.659 4.830 4.170 0.001 0.000 0.286 68 I C 0.416 176.255 176.117 -0.462 0.000 1.007 68 I CA -0.495 60.457 61.300 -0.579 0.000 1.167 68 I CB 1.691 39.230 38.000 -0.769 0.000 1.320 68 I HN 0.773 nan 8.210 nan 0.000 0.458 69 A N 8.362 130.836 122.820 -0.577 0.000 2.276 69 A HA 0.752 5.073 4.320 0.001 0.000 0.300 69 A C -0.460 176.974 177.584 -0.250 0.000 1.235 69 A CA -0.316 51.379 52.037 -0.570 0.000 0.867 69 A CB 0.402 18.632 19.000 -1.285 0.000 1.137 69 A HN 0.698 nan 8.150 nan 0.000 0.527 70 L N 1.761 122.931 121.223 -0.089 0.000 2.322 70 L HA 0.781 5.122 4.340 0.001 0.000 0.269 70 L C 0.559 177.432 176.870 0.006 0.000 1.012 70 L CA -0.746 54.112 54.840 0.030 0.000 0.815 70 L CB 1.944 44.096 42.059 0.154 0.000 1.295 70 L HN 0.733 nan 8.230 nan 0.000 0.438 71 A N 1.187 124.019 122.820 0.020 0.000 2.320 71 A HA 0.928 5.248 4.320 0.001 0.000 0.334 71 A C -0.670 176.914 177.584 0.001 0.000 1.147 71 A CA -0.373 51.670 52.037 0.010 0.000 0.820 71 A CB 1.540 20.542 19.000 0.004 0.000 1.218 71 A HN 0.793 nan 8.150 nan 0.000 0.482 72 A N 0.919 123.748 122.820 0.015 0.000 2.475 72 A HA 0.600 4.921 4.320 0.001 0.000 0.301 72 A C -0.144 177.447 177.584 0.011 0.000 1.059 72 A CA -0.384 51.660 52.037 0.011 0.000 0.710 72 A CB 0.892 19.927 19.000 0.058 0.000 1.288 72 A HN 0.726 nan 8.150 nan 0.000 0.408 73 D N 0.368 120.761 120.400 -0.012 0.000 2.097 73 D HA 0.030 4.671 4.640 0.001 0.000 0.195 73 D C 0.980 177.284 176.300 0.006 0.000 0.989 73 D CA 2.409 56.402 54.000 -0.012 0.000 0.827 73 D CB 0.246 41.027 40.800 -0.031 0.000 0.966 73 D HN 0.444 nan 8.370 nan 0.000 0.456 74 S N -1.785 113.924 115.700 0.016 0.000 2.671 74 S HA 0.371 4.842 4.470 0.001 0.000 0.299 74 S C 0.484 175.113 174.600 0.048 0.000 1.116 74 S CA -0.867 57.343 58.200 0.017 0.000 0.912 74 S CB 1.697 64.894 63.200 -0.005 0.000 1.130 74 S HN 0.011 nan 8.310 nan 0.000 0.501 75 R N 0.764 121.270 120.500 0.010 0.000 2.152 75 R HA -0.048 4.293 4.340 0.001 0.000 0.232 75 R C 1.775 178.098 176.300 0.038 0.000 1.117 75 R CA 2.149 58.246 56.100 -0.005 0.000 0.981 75 R CB -0.425 29.700 30.300 -0.291 0.000 0.870 75 R HN 0.686 nan 8.270 nan 0.000 0.451 76 S N -0.717 114.984 115.700 0.002 0.000 2.527 76 S HA 0.006 4.477 4.470 0.001 0.000 0.222 76 S C 1.103 175.723 174.600 0.033 0.000 0.985 76 S CA 0.417 58.624 58.200 0.012 0.000 0.921 76 S CB 0.265 63.455 63.200 -0.017 0.000 0.772 76 S HN 0.284 nan 8.310 nan 0.000 0.529 77 D N 1.747 122.174 120.400 0.046 0.000 2.162 77 D HA 0.031 4.672 4.640 0.001 0.000 0.203 77 D C 1.989 178.342 176.300 0.088 0.000 0.967 77 D CA 0.772 54.798 54.000 0.043 0.000 0.840 77 D CB -0.031 40.788 40.800 0.031 0.000 0.972 77 D HN 0.297 nan 8.370 nan 0.000 0.482 78 V N 1.872 121.883 119.914 0.162 0.000 2.407 78 V HA -0.188 3.933 4.120 0.001 0.000 0.248 78 V C 1.948 178.125 176.094 0.138 0.000 1.055 78 V CA 1.540 63.997 62.300 0.261 0.000 1.049 78 V CB -0.295 31.757 31.823 0.380 0.000 0.662 78 V HN 0.094 nan 8.190 nan 0.000 0.455 79 D N 0.373 120.827 120.400 0.089 0.000 2.149 79 D HA -0.068 4.573 4.640 0.001 0.000 0.201 79 D C 2.255 178.498 176.300 -0.095 0.000 0.972 79 D CA 1.486 55.466 54.000 -0.034 0.000 0.835 79 D CB -0.054 40.764 40.800 0.030 0.000 0.966 79 D HN 0.447 nan 8.370 nan 0.000 0.476 80 A N 1.078 123.873 122.820 -0.042 0.000 1.933 80 A HA -0.112 4.209 4.320 0.001 0.000 0.218 80 A C 2.369 179.902 177.584 -0.085 0.000 1.175 80 A CA 0.844 52.847 52.037 -0.057 0.000 0.628 80 A CB -0.698 18.283 19.000 -0.031 0.000 0.814 80 A HN 0.177 nan 8.150 nan 0.000 0.444 81 L N -1.120 120.072 121.223 -0.051 0.000 2.156 81 L HA -0.116 4.224 4.340 0.001 0.000 0.208 81 L C 2.676 179.450 176.870 -0.159 0.000 1.095 81 L CA 1.434 56.253 54.840 -0.034 0.000 0.770 81 L CB -0.395 41.746 42.059 0.138 0.000 0.914 81 L HN 0.480 nan 8.230 nan 0.000 0.439 82 R N 1.050 121.271 120.500 -0.465 0.000 2.092 82 R HA -0.117 4.224 4.340 0.001 0.000 0.231 82 R C 2.214 178.286 176.300 -0.381 0.000 1.119 82 R CA 1.594 57.175 56.100 -0.864 0.000 0.970 82 R CB -0.408 29.295 30.300 -0.995 0.000 0.864 82 R HN 0.241 nan 8.270 nan 0.000 0.440 83 A N -0.122 122.548 122.820 -0.250 0.000 1.873 83 A HA -0.091 4.230 4.320 0.001 0.000 0.215 83 A C 2.283 179.791 177.584 -0.128 0.000 1.186 83 A CA 1.773 53.718 52.037 -0.153 0.000 0.616 83 A CB -0.847 18.087 19.000 -0.111 0.000 0.823 83 A HN 0.449 nan 8.150 nan 0.000 0.442 84 S N -0.358 115.259 115.700 -0.139 0.000 2.353 84 S HA -0.166 4.305 4.470 0.001 0.000 0.222 84 S C 1.949 176.469 174.600 -0.134 0.000 1.035 84 S CA 1.587 59.705 58.200 -0.136 0.000 1.025 84 S CB -0.609 62.489 63.200 -0.170 0.000 0.902 84 S HN 0.345 nan 8.310 nan 0.000 0.440 85 V N 1.790 121.591 119.914 -0.187 0.000 2.324 85 V HA -0.223 3.897 4.120 0.001 0.000 0.250 85 V C 2.548 178.624 176.094 -0.030 0.000 1.060 85 V CA 2.234 64.441 62.300 -0.154 0.000 1.042 85 V CB -0.774 30.844 31.823 -0.342 0.000 0.650 85 V HN 0.412 nan 8.190 nan 0.000 0.450 86 E N 0.724 120.890 120.200 -0.056 0.000 2.085 86 E HA -0.201 4.150 4.350 0.001 0.000 0.194 86 E C 2.112 178.714 176.600 0.002 0.000 0.994 86 E CA 1.792 58.183 56.400 -0.016 0.000 0.801 86 E CB -0.545 29.128 29.700 -0.045 0.000 0.743 86 E HN 0.542 nan 8.360 nan 0.000 0.453 87 A N 0.261 123.071 122.820 -0.016 0.000 2.015 87 A HA 0.083 4.403 4.320 0.001 0.000 0.219 87 A C 2.303 179.902 177.584 0.025 0.000 1.163 87 A CA 1.586 53.622 52.037 -0.003 0.000 0.646 87 A CB -0.632 18.355 19.000 -0.021 0.000 0.806 87 A HN 0.346 nan 8.150 nan 0.000 0.448 88 A N -1.618 121.232 122.820 0.049 0.000 2.066 88 A HA 0.371 4.692 4.320 0.001 0.000 0.218 88 A C 1.841 179.497 177.584 0.120 0.000 1.157 88 A CA 1.387 53.495 52.037 0.118 0.000 0.670 88 A CB -0.801 18.346 19.000 0.246 0.000 0.804 88 A HN 1.871 nan 8.150 nan 0.000 0.453 89 G N -2.059 106.798 108.800 0.095 0.000 2.132 89 G HA2 -0.221 3.739 3.960 0.001 0.000 0.228 89 G HA3 -0.221 3.739 3.960 0.001 0.000 0.228 89 G C 0.116 175.088 174.900 0.119 0.000 1.000 89 G CA -0.092 45.059 45.100 0.086 0.000 0.693 89 G HN 0.615 nan 8.290 nan 0.000 0.515 90 C N 0.089 119.490 119.300 0.167 0.000 2.534 90 C HA 0.588 5.049 4.460 0.001 0.000 0.385 90 C C 1.120 176.277 174.990 0.280 0.000 1.264 90 C CA -0.481 58.688 59.018 0.252 0.000 2.342 90 C CB 1.183 29.124 27.740 0.336 0.000 2.564 90 C HN 0.624 nan 8.230 nan 0.000 0.603 91 K N 1.539 122.166 120.400 0.380 0.000 2.316 91 K HA 0.387 4.708 4.320 0.001 0.000 0.289 91 K C -0.815 176.066 176.600 0.469 0.000 1.070 91 K CA -0.161 56.357 56.287 0.385 0.000 0.928 91 K CB 0.342 33.093 32.500 0.419 0.000 1.039 91 K HN 0.545 nan 8.250 nan 0.000 0.480 92 V N 4.578 124.693 119.914 0.334 0.000 2.498 92 V HA 0.195 4.316 4.120 0.001 0.000 0.279 92 V C 0.861 177.113 176.094 0.264 0.000 1.048 92 V CA 0.142 62.635 62.300 0.322 0.000 0.967 92 V CB 1.068 33.029 31.823 0.230 0.000 0.988 92 V HN 1.023 nan 8.190 nan 0.000 0.473 93 A N 3.897 126.835 122.820 0.197 0.000 2.197 93 A HA 0.451 4.772 4.320 0.001 0.000 0.210 93 A C 0.896 178.543 177.584 0.106 0.000 1.180 93 A CA 0.205 52.319 52.037 0.130 0.000 0.846 93 A CB 0.319 19.292 19.000 -0.045 0.000 0.884 93 A HN 0.660 nan 8.150 nan 0.000 0.487 94 S N 0.282 116.067 115.700 0.141 0.000 2.536 94 S HA 0.443 4.914 4.470 0.001 0.000 0.271 94 S C -1.403 173.295 174.600 0.163 0.000 1.134 94 S CA -0.751 57.525 58.200 0.126 0.000 0.897 94 S CB 1.537 64.792 63.200 0.092 0.000 1.094 94 S HN 0.327 nan 8.310 nan 0.000 0.473 95 E N 1.983 122.233 120.200 0.082 0.000 2.319 95 E HA 0.364 4.715 4.350 0.001 0.000 0.268 95 E C -2.547 174.049 176.600 -0.007 0.000 1.050 95 E CA -2.550 53.865 56.400 0.024 0.000 0.878 95 E CB 0.165 29.868 29.700 0.006 0.000 1.066 95 E HN 0.219 nan 8.360 nan 0.000 0.406 96 P HA 0.116 nan 4.420 nan 0.000 0.262 96 P C -1.141 175.914 177.300 -0.409 0.000 1.199 96 P CA 0.531 63.452 63.100 -0.299 0.000 0.763 96 P CB 0.542 32.072 31.700 -0.283 0.000 0.790 97 A N 2.943 125.451 122.820 -0.520 0.000 2.599 97 A HA 0.509 4.830 4.320 0.001 0.000 0.290 97 A C -0.813 176.705 177.584 -0.110 0.000 1.101 97 A CA -0.637 51.283 52.037 -0.195 0.000 0.674 97 A CB 0.776 19.757 19.000 -0.031 0.000 1.277 97 A HN 0.226 nan 8.150 nan 0.000 0.419 98 V N 1.177 121.171 119.914 0.134 0.000 2.673 98 V HA 0.121 4.242 4.120 0.001 0.000 0.303 98 V C 0.242 176.370 176.094 0.058 0.000 1.046 98 V CA 0.451 62.842 62.300 0.152 0.000 1.126 98 V CB 0.276 32.178 31.823 0.132 0.000 0.934 98 V HN 0.589 nan 8.190 nan 0.000 0.487 99 L N 4.124 125.378 121.223 0.052 0.000 2.350 99 L HA 0.436 4.777 4.340 0.001 0.000 0.275 99 L C 1.176 178.053 176.870 0.012 0.000 1.099 99 L CA -0.061 54.796 54.840 0.028 0.000 0.808 99 L CB 1.073 43.154 42.059 0.036 0.000 1.149 99 L HN 0.768 nan 8.230 nan 0.000 0.442 100 A N 1.036 123.861 122.820 0.008 0.000 2.267 100 A HA 0.128 4.449 4.320 0.001 0.000 0.213 100 A C 0.936 178.498 177.584 -0.036 0.000 1.192 100 A CA 0.048 52.079 52.037 -0.011 0.000 0.851 100 A CB -0.417 18.584 19.000 0.003 0.000 0.881 100 A HN 0.739 nan 8.150 nan 0.000 0.494 101 T N -0.403 114.140 114.554 -0.019 0.000 2.868 101 T HA 0.439 4.790 4.350 0.001 0.000 0.292 101 T C -2.715 171.873 174.700 -0.186 0.000 1.028 101 T CA -1.646 60.426 62.100 -0.046 0.000 1.059 101 T CB 0.257 69.172 68.868 0.077 0.000 0.991 101 T HN 0.004 nan 8.240 nan 0.000 0.531 102 P HA 0.218 nan 4.420 nan 0.000 0.264 102 P C 1.197 178.116 177.300 -0.636 0.000 1.179 102 P CA 1.268 64.007 63.100 -0.601 0.000 0.763 102 P CB -0.039 31.046 31.700 -1.026 0.000 0.806 103 G N 1.648 109.970 108.800 -0.796 0.000 2.205 103 G HA2 -0.102 3.858 3.960 0.001 0.000 0.261 103 G HA3 -0.102 3.858 3.960 0.001 0.000 0.261 103 G C 0.768 175.518 174.900 -0.251 0.000 0.980 103 G CA 0.351 45.014 45.100 -0.730 0.000 0.632 103 G HN 0.991 nan 8.290 nan 0.000 0.533 104 G N -0.461 108.228 108.800 -0.184 0.000 2.574 104 G HA2 0.377 4.338 3.960 0.001 0.000 0.295 104 G HA3 0.377 4.338 3.960 0.001 0.000 0.295 104 G C 1.379 176.275 174.900 -0.007 0.000 1.300 104 G CA 1.719 46.778 45.100 -0.068 0.000 0.944 104 G HN 2.867 nan 8.290 nan 0.000 0.551 105 G N -3.196 105.627 108.800 0.038 0.000 2.384 105 G HA2 0.455 4.415 3.960 0.001 0.000 0.668 105 G HA3 0.455 4.415 3.960 0.001 0.000 0.668 105 G C -0.947 174.053 174.900 0.167 0.000 1.280 105 G CA 0.254 45.410 45.100 0.092 0.000 0.992 105 G HN 2.188 nan 8.290 nan 0.000 0.512 106 Y N 1.099 121.425 120.300 0.042 0.000 2.328 106 Y HA 0.672 5.222 4.550 0.001 0.000 0.336 106 Y C 0.525 176.482 175.900 0.095 0.000 0.960 106 Y CA 0.622 58.759 58.100 0.062 0.000 1.134 106 Y CB 1.464 39.956 38.460 0.053 0.000 1.166 106 Y HN 1.505 nan 8.280 nan 0.000 0.464 107 G N 4.420 113.096 108.800 -0.207 0.000 2.608 107 G HA2 0.538 4.499 3.960 0.001 0.000 0.291 107 G HA3 0.538 4.499 3.960 0.001 0.000 0.291 107 G C -2.063 172.829 174.900 -0.013 0.000 1.425 107 G CA -0.732 44.325 45.100 -0.073 0.000 0.787 107 G HN 0.746 nan 8.290 nan 0.000 0.484 108 F N -1.407 118.490 119.950 -0.088 0.000 2.664 108 F HA 0.915 5.442 4.527 0.001 0.000 0.317 108 F C -0.669 175.152 175.800 0.034 0.000 1.108 108 F CA -1.548 56.427 58.000 -0.041 0.000 0.957 108 F CB 1.721 40.706 39.000 -0.025 0.000 1.365 108 F HN 0.493 nan 8.300 nan 0.000 0.475 109 R N 1.445 121.943 120.500 -0.003 0.000 2.621 109 R HA 0.684 5.025 4.340 0.001 0.000 0.292 109 R C -1.832 174.486 176.300 0.030 0.000 0.969 109 R CA -0.820 55.166 56.100 -0.189 0.000 0.887 109 R CB 2.498 32.662 30.300 -0.227 0.000 1.180 109 R HN 0.791 nan 8.270 nan 0.000 0.450 110 F N -0.369 119.476 119.950 -0.174 0.000 2.626 110 F HA 0.625 5.152 4.527 0.001 0.000 0.311 110 F C -1.517 174.211 175.800 -0.121 0.000 1.088 110 F CA -1.443 56.542 58.000 -0.024 0.000 0.949 110 F CB 0.994 40.127 39.000 0.222 0.000 1.322 110 F HN 0.176 nan 8.300 nan 0.000 0.461 111 F N 1.778 121.864 119.950 0.227 0.000 2.408 111 F HA 0.541 5.069 4.527 0.001 0.000 0.344 111 F C 0.792 176.705 175.800 0.187 0.000 1.112 111 F CA -0.555 57.508 58.000 0.104 0.000 1.096 111 F CB 1.763 40.875 39.000 0.186 0.000 1.129 111 F HN 0.755 nan 8.300 nan 0.000 0.486 112 S N 2.982 118.821 115.700 0.231 0.000 2.600 112 S HA 0.214 4.684 4.470 0.001 0.000 0.265 112 S C -1.943 172.633 174.600 -0.041 0.000 1.325 112 S CA -0.984 57.168 58.200 -0.079 0.000 1.002 112 S CB 0.869 64.029 63.200 -0.067 0.000 0.921 112 S HN 0.413 nan 8.310 nan 0.000 0.554 113 P HA -0.100 nan 4.420 nan 0.000 0.218 113 P C 0.426 177.830 177.300 0.172 0.000 1.146 113 P CA 1.264 64.378 63.100 0.022 0.000 0.820 113 P CB -0.031 31.620 31.700 -0.081 0.000 0.778 114 D N -2.552 117.863 120.400 0.025 0.000 2.333 114 D HA 0.104 4.745 4.640 0.001 0.000 0.208 114 D C 1.626 177.693 176.300 -0.389 0.000 0.984 114 D CA 1.214 55.207 54.000 -0.011 0.000 0.873 114 D CB -0.064 40.740 40.800 0.006 0.000 0.935 114 D HN 0.189 nan 8.370 nan 0.000 0.521 115 G N 0.088 108.427 108.800 -0.768 0.000 2.175 115 G HA2 -0.196 3.765 3.960 0.001 0.000 0.182 115 G HA3 -0.196 3.765 3.960 0.001 0.000 0.182 115 G C -0.131 174.489 174.900 -0.466 0.000 1.003 115 G CA -0.456 43.731 45.100 -1.520 0.000 0.666 115 G HN 0.125 nan 8.290 nan 0.000 0.506 116 L N 0.654 121.786 121.223 -0.153 0.000 2.375 116 L HA 0.733 5.074 4.340 0.001 0.000 0.271 116 L C 0.546 177.367 176.870 -0.082 0.000 1.107 116 L CA -0.795 53.983 54.840 -0.105 0.000 0.806 116 L CB 1.284 43.261 42.059 -0.138 0.000 1.146 116 L HN 0.210 nan 8.230 nan 0.000 0.447 117 L N 3.118 124.182 121.223 -0.266 0.000 2.276 117 L HA 0.485 4.826 4.340 0.001 0.000 0.286 117 L C -0.918 175.495 176.870 -0.761 0.000 1.061 117 L CA 0.533 55.062 54.840 -0.518 0.000 0.807 117 L CB 0.073 41.844 42.059 -0.481 0.000 1.177 117 L HN 0.265 nan 8.230 nan 0.000 0.429 118 F N 3.002 122.503 119.950 -0.748 0.000 2.556 118 F HA 0.561 5.089 4.527 0.001 0.000 0.327 118 F C 0.031 175.366 175.800 -0.776 0.000 1.059 118 F CA -0.573 56.965 58.000 -0.771 0.000 0.953 118 F CB 1.767 40.142 39.000 -1.042 0.000 1.227 118 F HN 0.454 nan 8.300 nan 0.000 0.478 119 E N 1.384 121.362 120.200 -0.369 0.000 2.256 119 E HA 0.618 4.969 4.350 0.001 0.000 0.268 119 E C -2.063 174.377 176.600 -0.267 0.000 0.877 119 E CA -0.606 55.577 56.400 -0.362 0.000 0.757 119 E CB 2.042 31.572 29.700 -0.283 0.000 1.183 119 E HN 0.418 nan 8.360 nan 0.000 0.418 120 V N 3.770 123.463 119.914 -0.369 0.000 2.448 120 V HA 0.550 4.670 4.120 0.001 0.000 0.295 120 V C -0.361 175.672 176.094 -0.101 0.000 1.025 120 V CA -0.347 61.843 62.300 -0.183 0.000 0.859 120 V CB 1.282 33.026 31.823 -0.131 0.000 0.988 120 V HN 0.773 nan 8.190 nan 0.000 0.431 121 S N 3.166 118.866 115.700 -0.001 0.000 2.638 121 S HA 0.930 5.401 4.470 0.001 0.000 0.274 121 S C -0.603 174.051 174.600 0.090 0.000 1.157 121 S CA -0.290 57.946 58.200 0.061 0.000 0.826 121 S CB 2.313 65.537 63.200 0.040 0.000 1.139 121 S HN 1.178 nan 8.310 nan 0.000 0.474 122 S N -0.601 115.178 115.700 0.133 0.000 2.618 122 S HA 0.686 5.157 4.470 0.001 0.000 0.277 122 S C -1.147 173.515 174.600 0.104 0.000 1.138 122 S CA -0.438 57.828 58.200 0.109 0.000 0.844 122 S CB 1.158 64.431 63.200 0.123 0.000 1.127 122 S HN 0.886 nan 8.310 nan 0.000 0.474 123 D N -0.381 120.059 120.400 0.066 0.000 2.837 123 D HA -0.114 4.527 4.640 0.001 0.000 0.230 123 D C -0.273 176.057 176.300 0.050 0.000 1.152 123 D CA 0.747 54.778 54.000 0.052 0.000 0.736 123 D CB -1.868 38.961 40.800 0.048 0.000 1.084 123 D HN 0.485 nan 8.370 nan 0.000 0.429 124 V N 0.531 120.475 119.914 0.050 0.000 2.572 124 V HA 0.334 4.454 4.120 0.001 0.000 0.291 124 V C 1.359 177.477 176.094 0.040 0.000 1.039 124 V CA -0.175 62.147 62.300 0.036 0.000 1.055 124 V CB 1.360 33.209 31.823 0.043 0.000 0.969 124 V HN 0.408 nan 8.190 nan 0.000 0.482 125 A N 6.209 129.042 122.820 0.022 0.000 2.584 125 A HA 0.092 4.412 4.320 0.001 0.000 0.239 125 A C 0.605 178.268 177.584 0.132 0.000 1.043 125 A CA 0.245 52.319 52.037 0.062 0.000 0.756 125 A CB -0.261 18.771 19.000 0.053 0.000 0.963 125 A HN 0.850 nan 8.150 nan 0.000 0.511 126 K N 1.636 122.094 120.400 0.096 0.000 2.219 126 K HA 0.425 4.746 4.320 0.001 0.000 0.258 126 K C 0.794 177.450 176.600 0.094 0.000 1.008 126 K CA 0.418 56.758 56.287 0.088 0.000 0.928 126 K CB 0.821 33.352 32.500 0.051 0.000 0.983 126 K HN 0.787 nan 8.250 nan 0.000 0.484 127 G N -0.179 108.654 108.800 0.055 0.000 3.075 127 G HA2 0.578 4.538 3.960 0.001 0.000 0.253 127 G HA3 0.578 4.538 3.960 0.001 0.000 0.253 127 G C -1.254 173.646 174.900 -0.000 0.000 1.353 127 G CA -0.859 44.240 45.100 -0.002 0.000 1.051 127 G HN 0.647 nan 8.290 nan 0.000 0.553 128 A N -0.385 122.425 122.820 -0.016 0.000 2.388 128 A HA 0.638 4.959 4.320 0.001 0.000 0.257 128 A C 0.215 177.803 177.584 0.005 0.000 1.095 128 A CA -0.109 51.926 52.037 -0.004 0.000 0.791 128 A CB 0.234 19.229 19.000 -0.008 0.000 1.029 128 A HN 0.901 nan 8.150 nan 0.000 0.489 129 K N 1.548 121.954 120.400 0.009 0.000 2.469 129 K HA 0.771 5.092 4.320 0.001 0.000 0.254 129 K C -0.747 175.858 176.600 0.009 0.000 0.939 129 K CA -0.923 55.372 56.287 0.013 0.000 0.812 129 K CB 1.910 34.420 32.500 0.016 0.000 1.301 129 K HN 0.918 nan 8.250 nan 0.000 0.433 130 R N 0.798 121.303 120.500 0.008 0.000 2.739 130 R HA 0.370 4.711 4.340 0.001 0.000 0.271 130 R C -1.590 174.710 176.300 0.001 0.000 1.010 130 R CA -0.918 55.185 56.100 0.004 0.000 0.897 130 R CB 1.371 31.672 30.300 0.003 0.000 1.236 130 R HN 0.537 nan 8.270 nan 0.000 0.466 131 D N 2.609 123.008 120.400 -0.002 0.000 2.295 131 D HA 0.247 4.888 4.640 0.001 0.000 0.248 131 D C 0.295 176.588 176.300 -0.012 0.000 1.154 131 D CA -0.193 53.803 54.000 -0.007 0.000 0.857 131 D CB 1.176 41.972 40.800 -0.007 0.000 1.117 131 D HN 0.319 nan 8.370 nan 0.000 0.468 132 L N 1.234 122.444 121.223 -0.021 0.000 2.473 132 L HA 0.328 4.669 4.340 0.001 0.000 0.268 132 L C 0.855 177.705 176.870 -0.033 0.000 1.215 132 L CA -0.384 54.437 54.840 -0.031 0.000 0.823 132 L CB 0.385 42.414 42.059 -0.050 0.000 1.099 132 L HN 0.308 nan 8.230 nan 0.000 0.483 133 A N 2.427 125.231 122.820 -0.026 0.000 2.325 133 A HA 0.461 4.781 4.320 0.001 0.000 0.333 133 A C -0.119 177.443 177.584 -0.037 0.000 1.155 133 A CA -0.693 51.336 52.037 -0.013 0.000 0.814 133 A CB 0.882 19.894 19.000 0.020 0.000 1.206 133 A HN 0.806 nan 8.150 nan 0.000 0.482 134 R N 0.743 121.206 120.500 -0.061 0.000 2.538 134 R HA 0.093 4.433 4.340 0.001 0.000 0.282 134 R C -0.629 175.617 176.300 -0.090 0.000 1.009 134 R CA 1.241 57.207 56.100 -0.223 0.000 1.063 134 R CB -0.110 30.027 30.300 -0.272 0.000 0.945 134 R HN 0.869 nan 8.270 nan 0.000 0.414 135 W N 0.520 121.776 121.300 -0.073 0.000 1.266 135 W HA -0.242 4.419 4.660 0.001 0.000 0.245 135 W C 0.823 177.288 176.519 -0.090 0.000 1.005 135 W CA 0.717 58.013 57.345 -0.081 0.000 0.396 135 W CB -1.132 28.287 29.460 -0.068 0.000 2.016 135 W HN 0.723 nan 8.180 nan 0.000 1.120 136 E N 0.281 120.506 120.200 0.042 0.000 2.152 136 E HA 0.094 4.445 4.350 0.001 0.000 0.192 136 E C 2.045 178.603 176.600 -0.070 0.000 0.983 136 E CA 1.017 57.413 56.400 -0.005 0.000 0.818 136 E CB -0.583 29.094 29.700 -0.039 0.000 0.758 136 E HN 0.346 nan 8.360 nan 0.000 0.467 137 G N 1.587 110.300 108.800 -0.145 0.000 2.221 137 G HA2 -0.266 3.695 3.960 0.001 0.000 0.265 137 G HA3 -0.266 3.695 3.960 0.001 0.000 0.265 137 G C 0.193 174.863 174.900 -0.382 0.000 1.041 137 G CA 0.499 45.441 45.100 -0.262 0.000 0.807 137 G HN 0.299 nan 8.290 nan 0.000 0.502 138 V N -3.781 115.944 119.914 -0.314 0.000 2.864 138 V HA 0.932 5.053 4.120 0.001 0.000 0.314 138 V C -2.056 173.876 176.094 -0.270 0.000 1.073 138 V CA -2.996 59.116 62.300 -0.313 0.000 0.956 138 V CB 2.036 33.755 31.823 -0.173 0.000 1.023 138 V HN 0.037 nan 8.190 nan 0.000 0.435 139 P HA 0.249 nan 4.420 nan 0.000 0.268 139 P C 0.554 177.867 177.300 0.022 0.000 1.208 139 P CA -0.030 63.054 63.100 -0.027 0.000 0.777 139 P CB 0.935 32.712 31.700 0.128 0.000 0.875 140 V N 1.124 121.073 119.914 0.060 0.000 2.672 140 V HA 0.079 4.200 4.120 0.001 0.000 0.242 140 V C 0.820 176.969 176.094 0.092 0.000 1.059 140 V CA 1.401 63.729 62.300 0.046 0.000 1.081 140 V CB -0.716 31.119 31.823 0.019 0.000 0.752 140 V HN 0.724 nan 8.190 nan 0.000 0.472 141 K N -1.101 119.381 120.400 0.136 0.000 2.755 141 K HA 0.397 4.718 4.320 0.001 0.000 0.294 141 K C -1.398 175.275 176.600 0.122 0.000 1.060 141 K CA -0.926 55.440 56.287 0.132 0.000 0.845 141 K CB 1.264 33.808 32.500 0.073 0.000 1.539 141 K HN -0.037 nan 8.250 nan 0.000 0.379 142 I N 1.867 122.447 120.570 0.016 0.000 2.496 142 I HA -0.019 4.152 4.170 0.001 0.000 0.285 142 I C 1.223 177.287 176.117 -0.089 0.000 1.080 142 I CA 0.069 61.258 61.300 -0.184 0.000 1.404 142 I CB 1.641 39.513 38.000 -0.213 0.000 1.403 142 I HN 0.863 nan 8.210 nan 0.000 0.539 143 S N 5.693 121.321 115.700 -0.121 0.000 2.371 143 S HA 0.037 4.507 4.470 0.001 0.000 0.219 143 S C 0.332 174.952 174.600 0.034 0.000 1.040 143 S CA 0.503 58.689 58.200 -0.024 0.000 0.958 143 S CB 0.144 63.349 63.200 0.009 0.000 0.860 143 S HN 0.814 nan 8.310 nan 0.000 0.487 144 H N -1.822 117.248 119.070 -0.000 0.000 2.932 144 H HA 0.535 5.092 4.556 0.001 0.000 0.307 144 H C -1.729 173.597 175.328 -0.004 0.000 1.391 144 H CA -0.990 55.071 56.048 0.021 0.000 1.130 144 H CB 0.390 30.195 29.762 0.073 0.000 1.836 144 H HN 0.256 nan 8.280 nan 0.000 0.522 145 I N 1.425 122.070 120.570 0.125 0.000 2.569 145 I HA 0.317 4.488 4.170 0.001 0.000 0.290 145 I C -0.732 175.324 176.117 -0.102 0.000 1.088 145 I CA -1.010 60.267 61.300 -0.039 0.000 1.047 145 I CB 2.481 40.452 38.000 -0.048 0.000 1.237 145 I HN 0.272 nan 8.210 nan 0.000 0.421 146 V N 6.747 126.500 119.914 -0.268 0.000 2.459 146 V HA 0.552 4.673 4.120 0.001 0.000 0.295 146 V C -0.093 175.826 176.094 -0.292 0.000 1.029 146 V CA -0.508 61.593 62.300 -0.331 0.000 0.874 146 V CB 1.714 33.297 31.823 -0.400 0.000 0.985 146 V HN 0.458 nan 8.190 nan 0.000 0.438 147 L N 3.875 124.915 121.223 -0.305 0.000 2.323 147 L HA 0.684 5.025 4.340 0.001 0.000 0.265 147 L C -0.508 176.200 176.870 -0.271 0.000 1.012 147 L CA -0.857 53.863 54.840 -0.199 0.000 0.820 147 L CB 2.011 44.013 42.059 -0.096 0.000 1.334 147 L HN 0.549 nan 8.230 nan 0.000 0.427 148 H N 0.406 119.454 119.070 -0.037 0.000 2.492 148 H HA 0.548 5.104 4.556 0.001 0.000 0.345 148 H C -1.001 174.333 175.328 0.009 0.000 1.136 148 H CA -0.349 55.686 56.048 -0.022 0.000 1.202 148 H CB 2.363 32.116 29.762 -0.015 0.000 1.524 148 H HN 0.478 nan 8.280 nan 0.000 0.506 149 S N 2.297 118.095 115.700 0.162 0.000 2.572 149 S HA 0.264 4.735 4.470 0.001 0.000 0.274 149 S C -2.250 172.442 174.600 0.154 0.000 1.150 149 S CA -1.353 56.930 58.200 0.138 0.000 0.944 149 S CB 1.593 64.872 63.200 0.132 0.000 1.071 149 S HN 0.289 nan 8.310 nan 0.000 0.479 150 P HA 0.097 nan 4.420 nan 0.000 0.226 150 P C -0.599 176.770 177.300 0.115 0.000 1.153 150 P CA 0.824 63.984 63.100 0.101 0.000 0.777 150 P CB -0.070 31.673 31.700 0.071 0.000 0.794 151 N N -1.378 117.392 118.700 0.117 0.000 2.703 151 N HA 0.021 4.762 4.740 0.001 0.000 0.283 151 N C 0.968 176.518 175.510 0.066 0.000 1.851 151 N CA -0.317 52.776 53.050 0.071 0.000 0.826 151 N CB -0.315 38.202 38.487 0.049 0.000 1.239 151 N HN 0.196 nan 8.380 nan 0.000 0.495 152 H N 0.056 119.181 119.070 0.092 0.000 2.460 152 H HA -0.125 4.432 4.556 0.001 0.000 0.297 152 H C 0.717 176.125 175.328 0.134 0.000 1.103 152 H CA 1.266 57.370 56.048 0.094 0.000 1.292 152 H CB 0.362 30.181 29.762 0.096 0.000 1.376 152 H HN 0.323 nan 8.280 nan 0.000 0.531 153 Q N 1.121 120.672 119.800 -0.415 0.000 2.079 153 Q HA -0.028 4.312 4.340 0.001 0.000 0.200 153 Q C 0.516 176.529 176.000 0.023 0.000 0.974 153 Q CA 0.617 56.334 55.803 -0.144 0.000 0.840 153 Q CB -0.129 28.493 28.738 -0.193 0.000 0.898 153 Q HN 0.602 nan 8.270 nan 0.000 0.430 157 K N 0.190 120.693 120.400 0.171 0.000 2.209 157 K HA -0.111 4.210 4.320 0.001 0.000 0.204 157 K C 1.883 178.567 176.600 0.140 0.000 1.048 157 K CA 2.111 58.481 56.287 0.138 0.000 0.940 157 K CB -0.142 32.428 32.500 0.117 0.000 0.729 157 K HN 0.493 nan 8.250 nan 0.000 0.451 158 F N 0.745 120.745 119.950 0.083 0.000 2.113 158 F HA -0.121 4.407 4.527 0.001 0.000 0.297 158 F C 1.761 177.551 175.800 -0.018 0.000 1.103 158 F CA 1.264 59.277 58.000 0.021 0.000 1.248 158 F CB -0.292 38.714 39.000 0.010 0.000 0.999 158 F HN -0.149 nan 8.300 nan 0.000 0.475 159 F N 0.710 120.650 119.950 -0.017 0.000 2.216 159 F HA -0.204 4.323 4.527 0.001 0.000 0.300 159 F C 2.736 178.554 175.800 0.029 0.000 1.085 159 F CA 1.984 59.930 58.000 -0.090 0.000 1.326 159 F CB -0.811 38.046 39.000 -0.239 0.000 1.027 159 F HN 0.149 nan 8.300 nan 0.000 0.497 160 T N -3.600 111.051 114.554 0.161 0.000 2.852 160 T HA -0.075 4.276 4.350 0.001 0.000 0.256 160 T C 1.539 176.255 174.700 0.026 0.000 1.038 160 T CA 1.236 63.416 62.100 0.132 0.000 1.141 160 T CB -0.392 68.536 68.868 0.100 0.000 0.869 160 T HN 0.016 nan 8.240 nan 0.000 0.439 161 D N 0.929 121.305 120.400 -0.040 0.000 2.162 161 D HA 0.091 4.732 4.640 0.001 0.000 0.203 161 D C 2.294 178.491 176.300 -0.171 0.000 0.967 161 D CA 0.577 54.531 54.000 -0.076 0.000 0.840 161 D CB -0.109 40.664 40.800 -0.046 0.000 0.972 161 D HN 0.345 nan 8.370 nan 0.000 0.482 162 V N 0.529 120.225 119.914 -0.364 0.000 2.436 162 V HA -0.004 4.117 4.120 0.001 0.000 0.240 162 V C 2.158 178.001 176.094 -0.419 0.000 1.040 162 V CA 0.774 62.769 62.300 -0.509 0.000 1.052 162 V CB -0.138 31.037 31.823 -1.081 0.000 0.707 162 V HN 0.111 nan 8.190 nan 0.000 0.469 163 L N 0.643 121.610 121.223 -0.427 0.000 2.592 163 L HA 0.383 4.724 4.340 0.001 0.000 0.227 163 L C 1.656 178.504 176.870 -0.037 0.000 1.127 163 L CA 0.759 55.489 54.840 -0.184 0.000 0.884 163 L CB -0.429 41.568 42.059 -0.103 0.000 1.065 163 L HN 0.568 nan 8.230 nan 0.000 0.457 164 G N 0.232 109.023 108.800 -0.015 0.000 2.168 164 G HA2 -0.318 3.642 3.960 0.001 0.000 0.257 164 G HA3 -0.318 3.642 3.960 0.001 0.000 0.257 164 G C 0.198 175.164 174.900 0.109 0.000 0.997 164 G CA -0.070 45.048 45.100 0.030 0.000 0.708 164 G HN 0.211 nan 8.290 nan 0.000 0.520 165 F N 0.219 120.231 119.950 0.103 0.000 2.426 165 F HA 0.595 5.123 4.527 0.001 0.000 0.309 165 F C 1.253 177.117 175.800 0.107 0.000 1.246 165 F CA 0.332 58.437 58.000 0.174 0.000 1.229 165 F CB 0.703 39.828 39.000 0.207 0.000 1.255 165 F HN -0.076 nan 8.300 nan 0.000 0.558 166 K N 0.168 120.743 120.400 0.292 0.000 2.426 166 K HA 0.476 4.797 4.320 0.001 0.000 0.251 166 K C -1.623 175.004 176.600 0.045 0.000 0.941 166 K CA -0.993 55.337 56.287 0.073 0.000 0.808 166 K CB 2.459 34.866 32.500 -0.155 0.000 1.265 166 K HN 0.175 nan 8.250 nan 0.000 0.432 167 V N 2.631 122.528 119.914 -0.028 0.000 2.439 167 V HA -0.014 4.107 4.120 0.001 0.000 0.271 167 V C 0.724 176.793 176.094 -0.042 0.000 1.040 167 V CA 0.465 62.681 62.300 -0.140 0.000 1.002 167 V CB 0.959 32.583 31.823 -0.331 0.000 1.000 167 V HN 0.857 nan 8.190 nan 0.000 0.477 168 S N 2.666 118.338 115.700 -0.048 0.000 2.470 168 S HA 0.160 4.630 4.470 0.001 0.000 0.222 168 S C 0.281 174.950 174.600 0.113 0.000 1.024 168 S CA 0.164 58.369 58.200 0.008 0.000 0.931 168 S CB 0.111 63.091 63.200 -0.367 0.000 0.791 168 S HN 0.888 nan 8.310 nan 0.000 0.513 169 D N -2.326 118.137 120.400 0.105 0.000 2.742 169 D HA 0.340 4.981 4.640 0.001 0.000 0.262 169 D C -1.952 174.497 176.300 0.248 0.000 1.240 169 D CA -0.396 53.782 54.000 0.295 0.000 0.752 169 D CB 0.964 41.945 40.800 0.302 0.000 1.290 169 D HN 0.091 nan 8.370 nan 0.000 0.420 170 W N 0.705 122.184 121.300 0.298 0.000 3.022 170 W HA 0.555 5.216 4.660 0.002 0.000 0.335 170 W C -0.619 176.019 176.519 0.197 0.000 1.133 170 W CA -0.589 56.869 57.345 0.189 0.000 1.219 170 W CB 1.491 30.996 29.460 0.074 0.000 1.409 170 W HN 0.023 nan 8.180 nan 0.000 0.507 171 L N 4.867 126.288 121.223 0.329 0.000 2.297 171 L HA 0.497 4.838 4.340 0.001 0.000 0.277 171 L C 0.911 177.728 176.870 -0.089 0.000 1.040 171 L CA 0.087 54.966 54.840 0.066 0.000 0.867 171 L CB 0.107 42.044 42.059 -0.204 0.000 1.244 171 L HN 0.842 nan 8.230 nan 0.000 0.433 172 G N 3.815 112.703 108.800 0.148 0.000 2.550 172 G HA2 -0.352 3.609 3.960 0.001 0.000 0.277 172 G HA3 -0.352 3.609 3.960 0.001 0.000 0.277 172 G C 0.232 175.182 174.900 0.082 0.000 1.190 172 G CA 0.460 45.663 45.100 0.171 0.000 0.971 172 G HN 0.828 nan 8.290 nan 0.000 0.559 173 D N -0.068 120.409 120.400 0.128 0.000 2.462 173 D HA 0.429 5.070 4.640 0.001 0.000 0.221 173 D C 0.551 177.058 176.300 0.346 0.000 1.173 173 D CA 0.449 54.415 54.000 -0.057 0.000 0.831 173 D CB -0.340 40.424 40.800 -0.061 0.000 1.001 173 D HN 0.731 nan 8.370 nan 0.000 0.499 177 F N 5.324 124.859 119.950 -0.692 0.000 2.427 177 F HA 0.739 5.266 4.527 0.001 0.000 0.346 177 F C 0.219 175.798 175.800 -0.368 0.000 1.120 177 F CA -0.572 57.109 58.000 -0.530 0.000 1.033 177 F CB 1.176 39.876 39.000 -0.501 0.000 1.126 177 F HN 0.302 nan 8.300 nan 0.000 0.462 178 L N 4.442 125.591 121.223 -0.122 0.000 2.346 178 L HA 0.679 5.020 4.340 0.001 0.000 0.274 178 L C -0.340 176.710 176.870 0.299 0.000 1.007 178 L CA -0.958 53.891 54.840 0.016 0.000 0.818 178 L CB 2.134 44.088 42.059 -0.175 0.000 1.284 178 L HN 0.634 nan 8.230 nan 0.000 0.424 179 R N 1.120 121.851 120.500 0.386 0.000 2.778 179 R HA 0.638 4.979 4.340 0.001 0.000 0.277 179 R C 0.021 176.617 176.300 0.493 0.000 0.977 179 R CA -0.819 55.535 56.100 0.424 0.000 0.950 179 R CB 1.446 31.922 30.300 0.294 0.000 1.165 179 R HN 0.804 nan 8.270 nan 0.000 0.474 180 C N -0.659 118.784 119.300 0.237 0.000 3.642 180 C HA 0.441 4.902 4.460 0.001 0.000 0.305 180 C C -0.337 174.446 174.990 -0.346 0.000 1.492 180 C CA -0.196 58.712 59.018 -0.183 0.000 1.809 180 C CB -1.614 25.730 27.740 -0.660 0.000 2.639 180 C HN 1.024 nan 8.230 nan 0.000 0.672 181 N N 0.162 118.805 118.700 -0.094 0.000 3.517 181 N HA 0.243 4.984 4.740 0.001 0.000 0.329 181 N C 0.532 176.114 175.510 0.120 0.000 1.569 181 N CA 0.240 53.175 53.050 -0.191 0.000 0.852 181 N CB 0.108 38.509 38.487 -0.143 0.000 1.955 181 N HN 0.012 nan 8.380 nan 0.000 0.555 182 S N -1.512 114.226 115.700 0.064 0.000 2.474 182 S HA 0.149 4.620 4.470 0.001 0.000 0.235 182 S C 0.911 175.560 174.600 0.083 0.000 0.997 182 S CA 0.158 58.419 58.200 0.101 0.000 0.949 182 S CB -0.911 62.321 63.200 0.054 0.000 0.766 182 S HN 0.862 nan 8.310 nan 0.000 0.517 183 A N 2.169 125.036 122.820 0.079 0.000 2.440 183 A HA 0.243 4.564 4.320 0.001 0.000 0.251 183 A C 1.206 178.860 177.584 0.117 0.000 1.089 183 A CA -0.159 51.923 52.037 0.076 0.000 0.779 183 A CB -0.307 18.725 19.000 0.055 0.000 1.022 183 A HN 0.546 nan 8.150 nan 0.000 0.492 184 H N 1.988 121.069 119.070 0.019 0.000 2.400 184 H HA -0.182 4.374 4.556 0.001 0.000 0.295 184 H C 0.358 175.835 175.328 0.249 0.000 1.118 184 H CA 2.462 58.560 56.048 0.084 0.000 1.256 184 H CB 0.088 29.904 29.762 0.089 0.000 1.365 184 H HN 0.896 nan 8.280 nan 0.000 0.502 185 H N -3.770 115.415 119.070 0.191 0.000 3.024 185 H HA 0.326 4.883 4.556 0.001 0.000 0.324 185 H C -0.215 175.239 175.328 0.209 0.000 1.347 185 H CA -0.882 55.270 56.048 0.173 0.000 1.182 185 H CB 0.976 30.856 29.762 0.197 0.000 1.889 185 H HN -0.019 nan 8.280 nan 0.000 0.528 186 R N 0.696 121.366 120.500 0.284 0.000 2.517 186 R HA 0.348 4.688 4.340 0.001 0.000 0.265 186 R C -0.103 176.337 176.300 0.233 0.000 0.921 186 R CA 0.075 56.328 56.100 0.255 0.000 1.054 186 R CB 1.103 31.589 30.300 0.310 0.000 1.340 186 R HN 0.520 nan 8.270 nan 0.000 0.551 187 I N 0.115 120.766 120.570 0.134 0.000 2.769 187 I HA 0.538 4.709 4.170 0.001 0.000 0.298 187 I C -0.949 175.001 176.117 -0.279 0.000 1.128 187 I CA -1.162 60.035 61.300 -0.172 0.000 1.031 187 I CB 2.122 39.747 38.000 -0.625 0.000 1.235 187 I HN -0.147 nan 8.210 nan 0.000 0.423 188 A N 6.060 128.616 122.820 -0.440 0.000 2.408 188 A HA 0.784 5.105 4.320 0.001 0.000 0.295 188 A C -1.178 176.014 177.584 -0.653 0.000 1.040 188 A CA -0.449 51.168 52.037 -0.701 0.000 0.707 188 A CB 1.469 19.953 19.000 -0.861 0.000 1.235 188 A HN 0.427 nan 8.150 nan 0.000 0.418 189 I N 2.053 122.215 120.570 -0.680 0.000 2.437 189 I HA 0.633 4.804 4.170 0.001 0.000 0.298 189 I C -0.400 175.453 176.117 -0.440 0.000 0.984 189 I CA -0.668 60.338 61.300 -0.489 0.000 1.214 189 I CB 1.314 39.095 38.000 -0.366 0.000 1.365 189 I HN 0.623 nan 8.210 nan 0.000 0.469 190 L N 7.346 128.371 121.223 -0.330 0.000 2.376 190 L HA 0.664 5.005 4.340 0.001 0.000 0.258 190 L C -2.621 174.205 176.870 -0.074 0.000 1.013 190 L CA -1.690 52.993 54.840 -0.262 0.000 0.822 190 L CB 2.762 44.577 42.059 -0.407 0.000 1.388 190 L HN 0.280 nan 8.230 nan 0.000 0.413 191 P HA 0.692 nan 4.420 nan 0.000 0.279 191 P C -0.941 176.489 177.300 0.215 0.000 1.252 191 P CA -0.184 62.958 63.100 0.071 0.000 0.811 191 P CB 1.214 32.885 31.700 -0.050 0.000 1.035 192 G N 0.732 109.603 108.800 0.118 0.000 2.353 192 G HA2 0.082 4.043 3.960 0.001 0.000 0.424 192 G HA3 0.082 4.043 3.960 0.001 0.000 0.424 192 G C -3.280 171.617 174.900 -0.005 0.000 1.320 192 G CA -0.935 44.153 45.100 -0.019 0.000 0.995 192 G HN 0.379 nan 8.290 nan 0.000 0.580 193 P HA 0.240 nan 4.420 nan 0.000 0.268 193 P C -2.529 174.785 177.300 0.024 0.000 1.208 193 P CA -0.812 62.272 63.100 -0.028 0.000 0.777 193 P CB 0.168 31.831 31.700 -0.062 0.000 0.875 194 P HA -0.017 nan 4.420 nan 0.000 0.258 194 P C -0.105 177.221 177.300 0.043 0.000 1.214 194 P CA 0.461 63.587 63.100 0.043 0.000 0.872 194 P CB -0.514 31.189 31.700 0.004 0.000 0.890 195 C N 2.679 122.029 119.300 0.084 0.000 3.259 195 C HA 0.599 5.060 4.460 0.001 0.000 0.344 195 C C -1.225 173.836 174.990 0.118 0.000 1.401 195 C CA -1.243 57.830 59.018 0.090 0.000 1.219 195 C CB 0.614 28.419 27.740 0.108 0.000 1.521 195 C HN 0.480 nan 8.230 nan 0.000 0.455 196 L N 2.378 123.666 121.223 0.108 0.000 2.282 196 L HA 0.424 4.764 4.340 0.001 0.000 0.288 196 L C 1.072 178.055 176.870 0.187 0.000 1.033 196 L CA -0.240 54.649 54.840 0.083 0.000 0.807 196 L CB 0.822 42.883 42.059 0.003 0.000 1.209 196 L HN 0.888 nan 8.230 nan 0.000 0.423 197 N N 3.245 122.032 118.700 0.145 0.000 2.083 197 N HA -0.067 4.674 4.740 0.001 0.000 0.190 197 N C -0.234 175.469 175.510 0.322 0.000 1.047 197 N CA 1.235 54.432 53.050 0.245 0.000 0.845 197 N CB 0.235 38.782 38.487 0.100 0.000 1.025 197 N HN 0.836 nan 8.380 nan 0.000 0.428 198 H N -2.703 116.496 119.070 0.215 0.000 2.967 198 H HA 0.399 4.956 4.556 0.001 0.000 0.318 198 H C -1.707 173.752 175.328 0.217 0.000 1.375 198 H CA -0.708 55.503 56.048 0.272 0.000 1.132 198 H CB 0.901 30.886 29.762 0.372 0.000 1.848 198 H HN -0.191 nan 8.280 nan 0.000 0.524 199 V N 0.931 121.035 119.914 0.317 0.000 2.487 199 V HA 0.639 4.760 4.120 0.001 0.000 0.298 199 V C 0.189 176.421 176.094 0.230 0.000 1.028 199 V CA -0.320 62.067 62.300 0.145 0.000 0.860 199 V CB 0.957 32.880 31.823 0.167 0.000 0.991 199 V HN 1.020 nan 8.190 nan 0.000 0.427 200 A N 4.605 127.393 122.820 -0.054 0.000 2.312 200 A HA 0.873 5.194 4.320 0.001 0.000 0.328 200 A C -1.374 176.125 177.584 -0.140 0.000 1.158 200 A CA -0.414 51.610 52.037 -0.022 0.000 0.821 200 A CB 0.761 19.493 19.000 -0.446 0.000 1.170 200 A HN 0.751 nan 8.150 nan 0.000 0.490 201 Y N 0.669 121.110 120.300 0.234 0.000 2.364 201 Y HA 0.378 4.929 4.550 0.001 0.000 0.340 201 Y C 0.435 176.436 175.900 0.168 0.000 0.975 201 Y CA -0.464 57.783 58.100 0.245 0.000 1.089 201 Y CB 1.680 40.384 38.460 0.406 0.000 1.192 201 Y HN 0.920 nan 8.280 nan 0.000 0.454 205 S N -2.308 113.278 115.700 -0.189 0.000 2.615 205 S HA 0.512 4.983 4.470 0.001 0.000 0.269 205 S C 0.651 175.136 174.600 -0.192 0.000 1.161 205 S CA -0.043 58.044 58.200 -0.187 0.000 0.817 205 S CB 1.168 64.216 63.200 -0.254 0.000 1.131 205 S HN -0.068 nan 8.310 nan 0.000 0.467 206 V N 1.388 121.222 119.914 -0.133 0.000 2.453 206 V HA -0.175 3.945 4.120 0.001 0.000 0.252 206 V C 2.066 178.069 176.094 -0.152 0.000 1.068 206 V CA 2.371 64.623 62.300 -0.080 0.000 1.070 206 V CB -0.943 30.896 31.823 0.027 0.000 0.664 206 V HN 0.885 nan 8.190 nan 0.000 0.461 207 D N -0.239 119.982 120.400 -0.298 0.000 2.144 207 D HA -0.082 4.558 4.640 0.001 0.000 0.199 207 D C 1.025 176.996 176.300 -0.547 0.000 0.984 207 D CA 0.880 54.558 54.000 -0.537 0.000 0.834 207 D CB -0.170 39.964 40.800 -1.110 0.000 0.955 207 D HN 0.509 nan 8.370 nan 0.000 0.465 212 G N 0.479 109.214 108.800 -0.109 0.000 2.402 212 G HA2 -0.040 3.921 3.960 0.001 0.000 0.216 212 G HA3 -0.040 3.921 3.960 0.001 0.000 0.216 212 G C 1.423 176.345 174.900 0.036 0.000 1.162 212 G CA 0.886 45.831 45.100 -0.258 0.000 0.777 212 G HN 0.424 nan 8.290 nan 0.000 0.539 213 A N -0.008 122.936 122.820 0.207 0.000 1.930 213 A HA -0.085 4.235 4.320 0.001 0.000 0.217 213 A C 2.107 179.856 177.584 0.274 0.000 1.175 213 A CA 1.805 54.096 52.037 0.422 0.000 0.627 213 A CB -0.779 18.528 19.000 0.512 0.000 0.815 213 A HN 0.530 nan 8.150 nan 0.000 0.443 214 H N -0.047 119.105 119.070 0.136 0.000 2.321 214 H HA -0.119 4.438 4.556 0.001 0.000 0.300 214 H C 2.309 177.678 175.328 0.069 0.000 1.087 214 H CA 1.904 58.014 56.048 0.102 0.000 1.319 214 H CB -0.189 29.621 29.762 0.081 0.000 1.379 214 H HN 0.515 nan 8.280 nan 0.000 0.501 215 R N 0.031 120.586 120.500 0.093 0.000 2.080 215 R HA -0.149 4.192 4.340 0.001 0.000 0.236 215 R C 2.686 178.958 176.300 -0.046 0.000 1.137 215 R CA 1.628 57.736 56.100 0.013 0.000 0.943 215 R CB -0.265 30.045 30.300 0.016 0.000 0.846 215 R HN 0.239 nan 8.270 nan 0.000 0.431 216 L N 1.329 122.530 121.223 -0.037 0.000 2.013 216 L HA -0.227 4.113 4.340 0.001 0.000 0.212 216 L C 2.495 179.365 176.870 -0.001 0.000 1.073 216 L CA 1.904 56.711 54.840 -0.054 0.000 0.753 216 L CB -0.574 41.338 42.059 -0.245 0.000 0.890 216 L HN 0.140 nan 8.230 nan 0.000 0.432 217 K N -0.144 120.269 120.400 0.020 0.000 2.044 217 K HA -0.182 4.139 4.320 0.001 0.000 0.210 217 K C 1.948 178.518 176.600 -0.049 0.000 1.049 217 K CA 2.313 58.610 56.287 0.017 0.000 0.927 217 K CB -0.841 31.660 32.500 0.001 0.000 0.713 217 K HN 0.315 nan 8.250 nan 0.000 0.443 218 V N -1.308 118.523 119.914 -0.138 0.000 2.759 218 V HA -0.022 4.098 4.120 0.001 0.000 0.256 218 V C 1.439 177.505 176.094 -0.046 0.000 1.080 218 V CA 1.372 63.607 62.300 -0.108 0.000 1.101 218 V CB -0.492 31.244 31.823 -0.144 0.000 0.698 218 V HN 0.128 nan 8.190 nan 0.000 0.477 219 K N 1.020 121.402 120.400 -0.030 0.000 2.487 219 K HA 0.277 4.598 4.320 0.001 0.000 0.192 219 K C 1.627 178.233 176.600 0.009 0.000 1.027 219 K CA 0.801 57.085 56.287 -0.006 0.000 1.054 219 K CB 0.119 32.621 32.500 0.004 0.000 0.824 219 K HN 0.903 nan 8.250 nan 0.000 0.510 220 G N 1.418 110.224 108.800 0.011 0.000 2.176 220 G HA2 -0.215 3.746 3.960 0.001 0.000 0.232 220 G HA3 -0.215 3.746 3.960 0.001 0.000 0.232 220 G C 0.115 175.039 174.900 0.040 0.000 0.986 220 G CA -0.300 44.812 45.100 0.019 0.000 0.643 220 G HN 0.260 nan 8.290 nan 0.000 0.522 221 I N 2.505 123.114 120.570 0.066 0.000 2.307 221 I HA 0.289 4.460 4.170 0.001 0.000 0.289 221 I C -0.387 175.859 176.117 0.215 0.000 1.021 221 I CA -0.861 60.509 61.300 0.116 0.000 1.224 221 I CB 0.850 38.920 38.000 0.118 0.000 1.376 221 I HN -0.021 nan 8.210 nan 0.000 0.470 222 D N 6.630 127.152 120.400 0.203 0.000 2.344 222 D HA 0.310 4.951 4.640 0.001 0.000 0.244 222 D C 0.371 176.873 176.300 0.336 0.000 1.134 222 D CA -0.114 54.023 54.000 0.229 0.000 0.930 222 D CB 1.868 42.748 40.800 0.135 0.000 1.175 222 D HN 0.324 nan 8.370 nan 0.000 0.437 223 I N 1.394 122.123 120.570 0.266 0.000 2.556 223 I HA 0.014 4.184 4.170 0.001 0.000 0.284 223 I C 1.745 177.883 176.117 0.035 0.000 1.114 223 I CA 0.020 61.325 61.300 0.008 0.000 1.418 223 I CB 1.063 39.052 38.000 -0.017 0.000 1.394 223 I HN 0.477 nan 8.210 nan 0.000 0.552 224 G N 6.351 115.147 108.800 -0.007 0.000 2.396 224 G HA2 -0.180 3.781 3.960 0.001 0.000 0.214 224 G HA3 -0.180 3.781 3.960 0.001 0.000 0.214 224 G C 0.168 175.194 174.900 0.209 0.000 1.166 224 G CA 0.222 45.382 45.100 0.100 0.000 0.793 224 G HN 0.665 nan 8.290 nan 0.000 0.533 225 W N 2.359 123.687 121.300 0.047 0.000 2.492 225 W HA 0.588 5.249 4.660 0.001 0.000 0.287 225 W C 0.630 177.286 176.519 0.230 0.000 1.008 225 W CA -1.776 55.665 57.345 0.160 0.000 1.557 225 W CB 0.078 29.647 29.460 0.181 0.000 1.419 225 W HN 0.290 nan 8.180 nan 0.000 0.408 226 G N 6.130 115.157 108.800 0.378 0.000 3.291 226 G HA2 -0.143 3.818 3.960 0.001 0.000 0.224 226 G HA3 -0.143 3.818 3.960 0.001 0.000 0.224 226 G C -2.116 172.790 174.900 0.010 0.000 1.178 226 G CA -0.664 44.544 45.100 0.181 0.000 0.862 226 G HN 0.356 nan 8.290 nan 0.000 0.546 227 P HA 0.272 nan 4.420 nan 0.000 0.265 227 P C 0.452 177.487 177.300 -0.441 0.000 1.193 227 P CA 0.800 63.781 63.100 -0.198 0.000 0.765 227 P CB 1.147 32.879 31.700 0.053 0.000 0.823 228 G N 2.153 110.129 108.800 -1.373 0.000 2.749 228 G HA2 0.651 4.612 3.960 0.001 0.000 0.300 228 G HA3 0.651 4.612 3.960 0.001 0.000 0.300 228 G C -1.570 171.966 174.900 -2.273 0.000 1.352 228 G CA -0.920 43.097 45.100 -1.805 0.000 0.789 228 G HN 0.632 nan 8.290 nan 0.000 0.509 229 R N -0.177 119.350 120.500 -1.621 0.000 2.515 229 R HA 0.466 4.807 4.340 0.001 0.000 0.291 229 R C -0.981 175.107 176.300 -0.353 0.000 1.046 229 R CA -0.605 54.847 56.100 -1.080 0.000 0.914 229 R CB 0.561 30.018 30.300 -1.404 0.000 1.191 229 R HN 0.601 nan 8.270 nan 0.000 0.435 230 H N 1.818 120.888 119.070 -0.000 0.000 2.544 230 H HA 0.227 4.784 4.556 0.001 0.000 0.365 230 H C 0.322 175.567 175.328 -0.139 0.000 1.268 230 H CA 0.006 56.037 56.048 -0.028 0.000 1.400 230 H CB 1.568 31.299 29.762 -0.053 0.000 1.538 230 H HN 0.667 nan 8.280 nan 0.000 0.597 231 T N 0.539 115.068 114.554 -0.042 0.000 2.904 231 T HA 0.096 4.447 4.350 0.001 0.000 0.243 231 T C 0.924 175.404 174.700 -0.367 0.000 1.024 231 T CA 0.688 62.676 62.100 -0.186 0.000 1.158 231 T CB -0.122 68.610 68.868 -0.226 0.000 0.867 231 T HN 0.672 nan 8.240 nan 0.000 0.429 232 A N 1.043 123.499 122.820 -0.606 0.000 2.489 232 A HA 0.517 4.838 4.320 0.001 0.000 0.289 232 A C 1.491 178.567 177.584 -0.848 0.000 1.216 232 A CA 0.407 51.957 52.037 -0.811 0.000 0.883 232 A CB -1.199 17.072 19.000 -1.215 0.000 1.110 232 A HN 0.854 nan 8.150 nan 0.000 0.523 233 G N 2.355 110.614 108.800 -0.901 0.000 2.218 233 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 233 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 233 G C 0.532 175.237 174.900 -0.324 0.000 0.994 233 G CA 0.422 45.017 45.100 -0.841 0.000 0.637 233 G HN 1.630 nan 8.290 nan 0.000 0.505 234 N N 0.502 119.055 118.700 -0.244 0.000 2.678 234 N HA -0.208 4.532 4.740 0.001 0.000 0.249 234 N C 0.390 175.838 175.510 -0.103 0.000 1.119 234 N CA 1.475 54.444 53.050 -0.134 0.000 0.718 234 N CB -1.067 37.361 38.487 -0.098 0.000 1.060 234 N HN 1.108 nan 8.380 nan 0.000 0.552 235 N N -0.895 117.772 118.700 -0.056 0.000 2.524 235 N HA 0.204 4.945 4.740 0.001 0.000 0.283 235 N C -0.050 175.389 175.510 -0.120 0.000 1.142 235 N CA 0.058 53.089 53.050 -0.032 0.000 0.984 235 N CB 0.897 39.432 38.487 0.080 0.000 1.155 235 N HN 0.238 nan 8.380 nan 0.000 0.467 236 T N -1.162 113.255 114.554 -0.228 0.000 2.904 236 T HA 0.553 4.904 4.350 0.001 0.000 0.290 236 T C -0.021 174.507 174.700 -0.288 0.000 1.018 236 T CA -0.568 61.235 62.100 -0.496 0.000 1.075 236 T CB 0.062 68.646 68.868 -0.473 0.000 0.986 236 T HN 0.542 nan 8.240 nan 0.000 0.523 237 F N -1.564 118.084 119.950 -0.503 0.000 2.626 237 F HA 0.824 5.352 4.527 0.001 0.000 0.311 237 F C -0.860 174.725 175.800 -0.359 0.000 1.088 237 F CA -1.328 56.410 58.000 -0.437 0.000 0.949 237 F CB 1.553 40.206 39.000 -0.579 0.000 1.322 237 F HN 0.580 nan 8.300 nan 0.000 0.461 238 S N 1.312 116.973 115.700 -0.066 0.000 2.614 238 S HA 0.393 4.864 4.470 0.001 0.000 0.259 238 S C -1.846 172.599 174.600 -0.257 0.000 1.118 238 S CA -0.507 57.639 58.200 -0.089 0.000 1.065 238 S CB 0.162 63.414 63.200 0.087 0.000 1.121 238 S HN 0.573 nan 8.310 nan 0.000 0.458 239 Y N 2.208 122.419 120.300 -0.149 0.000 2.323 239 Y HA 0.707 5.257 4.550 0.001 0.000 0.331 239 Y C -0.076 175.596 175.900 -0.379 0.000 1.092 239 Y CA -0.540 57.506 58.100 -0.090 0.000 1.150 239 Y CB 0.754 39.271 38.460 0.095 0.000 1.200 239 Y HN 0.530 nan 8.280 nan 0.000 0.472 240 F N 0.320 120.438 119.950 0.280 0.000 2.603 240 F HA 0.680 5.208 4.527 0.002 0.000 0.317 240 F C -0.835 174.985 175.800 0.034 0.000 1.066 240 F CA -1.358 56.736 58.000 0.156 0.000 0.941 240 F CB 1.410 40.507 39.000 0.162 0.000 1.291 240 F HN -0.004 nan 8.300 nan 0.000 0.472 241 V N 0.911 120.919 119.914 0.157 0.000 2.435 241 V HA 0.483 4.604 4.120 0.001 0.000 0.290 241 V C 0.088 176.034 176.094 -0.248 0.000 1.030 241 V CA -0.795 61.487 62.300 -0.030 0.000 0.881 241 V CB 1.614 33.416 31.823 -0.034 0.000 0.983 241 V HN 0.910 nan 8.190 nan 0.000 0.445 242 T N 2.826 117.113 114.554 -0.445 0.000 2.788 242 T HA 0.343 4.694 4.350 0.001 0.000 0.280 242 T C -1.327 173.027 174.700 -0.576 0.000 0.984 242 T CA -1.565 59.992 62.100 -0.907 0.000 0.972 242 T CB 1.421 69.669 68.868 -1.034 0.000 1.039 242 T HN 0.505 nan 8.240 nan 0.000 0.530 243 P HA 0.067 nan 4.420 nan 0.000 0.221 243 P C 1.545 178.698 177.300 -0.246 0.000 1.150 243 P CA 1.013 63.918 63.100 -0.325 0.000 0.800 243 P CB -0.506 31.036 31.700 -0.263 0.000 0.787 244 G N -0.635 108.022 108.800 -0.239 0.000 2.848 244 G HA2 0.180 4.141 3.960 0.001 0.000 0.208 244 G HA3 0.180 4.141 3.960 0.001 0.000 0.208 244 G C 1.174 175.844 174.900 -0.383 0.000 1.152 244 G CA 0.514 45.520 45.100 -0.157 0.000 0.789 244 G HN 0.448 nan 8.290 nan 0.000 0.531 245 G N -1.381 107.198 108.800 -0.369 0.000 2.141 245 G HA2 -0.244 3.717 3.960 0.001 0.000 0.231 245 G HA3 -0.244 3.717 3.960 0.001 0.000 0.231 245 G C 0.132 174.758 174.900 -0.457 0.000 0.984 245 G CA -0.054 44.803 45.100 -0.405 0.000 0.660 245 G HN 0.287 nan 8.290 nan 0.000 0.525 246 F N -0.662 119.213 119.950 -0.124 0.000 2.380 246 F HA 0.713 5.241 4.527 0.001 0.000 0.321 246 F C 0.738 176.504 175.800 -0.057 0.000 1.103 246 F CA -0.568 57.412 58.000 -0.033 0.000 1.067 246 F CB 1.708 40.688 39.000 -0.033 0.000 1.265 246 F HN 0.163 nan 8.300 nan 0.000 0.517 247 V N 1.236 121.316 119.914 0.278 0.000 2.555 247 V HA 0.801 4.922 4.120 0.001 0.000 0.302 247 V C -0.643 175.618 176.094 0.279 0.000 1.038 247 V CA -0.141 62.292 62.300 0.222 0.000 0.887 247 V CB 1.555 33.535 31.823 0.262 0.000 0.991 247 V HN 0.907 nan 8.190 nan 0.000 0.434 248 T N 2.708 117.357 114.554 0.159 0.000 2.907 248 T HA 0.709 5.060 4.350 0.001 0.000 0.292 248 T C -0.759 174.135 174.700 0.324 0.000 1.043 248 T CA -0.613 61.582 62.100 0.158 0.000 1.003 248 T CB 1.875 70.473 68.868 -0.450 0.000 1.084 248 T HN 1.036 nan 8.240 nan 0.000 0.483 249 E N 1.339 121.807 120.200 0.446 0.000 2.266 249 E HA 0.426 4.777 4.350 0.001 0.000 0.268 249 E C -1.692 175.199 176.600 0.486 0.000 0.879 249 E CA -0.942 55.620 56.400 0.269 0.000 0.762 249 E CB 1.475 30.940 29.700 -0.391 0.000 1.199 249 E HN 0.625 nan 8.360 nan 0.000 0.422 250 Y N 1.804 122.343 120.300 0.397 0.000 2.326 250 Y HA 0.413 4.963 4.550 0.001 0.000 0.337 250 Y C 0.451 176.396 175.900 0.076 0.000 1.023 250 Y CA -0.374 57.842 58.100 0.192 0.000 1.143 250 Y CB 1.991 40.503 38.460 0.085 0.000 1.183 250 Y HN 0.526 nan 8.280 nan 0.000 0.485 251 T N 1.750 116.446 114.554 0.236 0.000 2.896 251 T HA 0.752 5.103 4.350 0.001 0.000 0.297 251 T C -1.196 173.543 174.700 0.065 0.000 1.108 251 T CA -0.463 61.712 62.100 0.125 0.000 1.004 251 T CB 1.440 70.421 68.868 0.188 0.000 1.159 251 T HN 0.564 nan 8.240 nan 0.000 0.499 252 S N 0.942 116.649 115.700 0.013 0.000 2.570 252 S HA 0.489 4.960 4.470 0.001 0.000 0.270 252 S C -1.194 173.389 174.600 -0.027 0.000 1.149 252 S CA -0.287 57.903 58.200 -0.018 0.000 0.837 252 S CB 1.165 64.331 63.200 -0.057 0.000 1.124 252 S HN 0.940 nan 8.310 nan 0.000 0.465 253 E N 0.223 120.408 120.200 -0.025 0.000 2.513 253 E HA -0.220 4.130 4.350 0.001 0.000 0.257 253 E C -0.754 175.833 176.600 -0.022 0.000 1.098 253 E CA 0.330 56.715 56.400 -0.025 0.000 0.752 253 E CB -1.353 28.327 29.700 -0.032 0.000 1.324 253 E HN 0.421 nan 8.360 nan 0.000 0.403 254 L N 1.960 123.180 121.223 -0.005 0.000 2.410 254 L HA 0.053 4.394 4.340 0.001 0.000 0.273 254 L C 0.863 177.728 176.870 -0.009 0.000 1.144 254 L CA 0.398 55.233 54.840 -0.008 0.000 0.863 254 L CB 0.559 42.623 42.059 0.008 0.000 1.140 254 L HN -0.055 nan 8.230 nan 0.000 0.463 255 E N 3.894 124.077 120.200 -0.028 0.000 2.461 255 E HA 0.004 4.355 4.350 0.001 0.000 0.263 255 E C -0.443 176.173 176.600 0.027 0.000 1.143 255 E CA 0.259 56.654 56.400 -0.008 0.000 0.994 255 E CB 0.291 29.973 29.700 -0.029 0.000 0.973 255 E HN 0.452 nan 8.360 nan 0.000 0.457 256 E N 0.633 120.839 120.200 0.009 0.000 2.187 256 E HA 0.395 4.746 4.350 0.001 0.000 0.268 256 E C -0.388 176.194 176.600 -0.031 0.000 0.896 256 E CA -0.719 55.686 56.400 0.007 0.000 0.766 256 E CB 1.911 31.618 29.700 0.011 0.000 1.142 256 E HN 0.310 nan 8.360 nan 0.000 0.408 257 V N -0.800 119.080 119.914 -0.056 0.000 3.141 257 V HA 0.519 4.640 4.120 0.001 0.000 0.312 257 V C -0.299 175.795 176.094 -0.000 0.000 1.157 257 V CA -1.248 60.969 62.300 -0.139 0.000 1.041 257 V CB 2.094 33.587 31.823 -0.551 0.000 1.071 257 V HN 0.468 nan 8.190 nan 0.000 0.441 258 D N 0.231 120.659 120.400 0.046 0.000 2.351 258 D HA 0.250 4.891 4.640 0.001 0.000 0.251 258 D C 0.516 176.902 176.300 0.142 0.000 1.137 258 D CA -0.166 53.895 54.000 0.102 0.000 0.879 258 D CB 1.006 41.864 40.800 0.097 0.000 1.181 258 D HN 0.546 nan 8.370 nan 0.000 0.448 259 F N 3.114 123.087 119.950 0.038 0.000 2.171 259 F HA -0.145 4.383 4.527 0.002 0.000 0.300 259 F C 1.456 177.296 175.800 0.066 0.000 1.090 259 F CA 1.608 59.634 58.000 0.043 0.000 1.293 259 F CB 0.226 39.235 39.000 0.016 0.000 1.013 259 F HN 0.450 nan 8.300 nan 0.000 0.486 260 D N -1.079 119.303 120.400 -0.029 0.000 2.197 260 D HA -0.073 4.568 4.640 0.001 0.000 0.212 260 D C 2.200 178.462 176.300 -0.063 0.000 0.963 260 D CA 1.909 55.842 54.000 -0.113 0.000 0.864 260 D CB -0.557 40.261 40.800 0.029 0.000 1.009 260 D HN 0.368 nan 8.370 nan 0.000 0.479 261 T N -1.546 113.016 114.554 0.013 0.000 3.129 261 T HA -0.070 4.281 4.350 0.001 0.000 0.251 261 T C 0.797 175.533 174.700 0.059 0.000 1.117 261 T CA -0.180 61.937 62.100 0.028 0.000 1.034 261 T CB -0.460 68.432 68.868 0.041 0.000 0.968 261 T HN -0.028 nan 8.240 nan 0.000 0.526 262 H N 2.697 121.752 119.070 -0.026 0.000 3.091 262 H HA 0.250 4.807 4.556 0.001 0.000 0.289 262 H C 0.172 175.508 175.328 0.012 0.000 0.995 262 H CA -0.024 56.024 56.048 0.001 0.000 1.461 262 H CB 0.227 29.995 29.762 0.011 0.000 1.510 262 H HN 0.134 nan 8.280 nan 0.000 0.546 263 Q N 5.101 124.640 119.800 -0.436 0.000 2.294 263 Q HA 0.064 4.405 4.340 0.001 0.000 0.257 263 Q C -0.637 175.036 176.000 -0.546 0.000 0.955 263 Q CA -0.558 55.009 55.803 -0.394 0.000 0.936 263 Q CB 0.304 28.887 28.738 -0.258 0.000 1.188 263 Q HN 0.715 nan 8.270 nan 0.000 0.420 264 Y N 1.310 121.425 120.300 -0.309 0.000 2.314 264 Y HA 0.466 5.017 4.550 0.001 0.000 0.334 264 Y C -0.552 175.311 175.900 -0.062 0.000 1.266 264 Y CA -0.538 57.470 58.100 -0.153 0.000 1.391 264 Y CB 0.777 39.238 38.460 0.002 0.000 1.306 264 Y HN 0.272 nan 8.280 nan 0.000 0.558 265 K N 1.907 122.421 120.400 0.190 0.000 2.385 265 K HA 0.651 4.972 4.320 0.001 0.000 0.248 265 K C -1.707 174.983 176.600 0.150 0.000 0.955 265 K CA -1.244 55.040 56.287 -0.006 0.000 0.816 265 K CB 2.665 35.029 32.500 -0.227 0.000 1.250 265 K HN 0.529 nan 8.250 nan 0.000 0.434 266 V N 3.019 122.965 119.914 0.053 0.000 2.318 266 V HA 0.162 4.283 4.120 0.001 0.000 0.271 266 V C -0.663 175.426 176.094 -0.008 0.000 1.030 266 V CA -0.727 61.655 62.300 0.136 0.000 0.844 266 V CB 0.105 31.986 31.823 0.097 0.000 1.015 266 V HN 0.636 nan 8.190 nan 0.000 0.460 267 H N 2.310 121.473 119.070 0.155 0.000 2.610 267 H HA 0.382 4.938 4.556 0.001 0.000 0.336 267 H C -0.011 175.384 175.328 0.112 0.000 1.087 267 H CA -0.318 55.795 56.048 0.110 0.000 1.405 267 H CB 1.261 31.076 29.762 0.088 0.000 1.460 267 H HN 0.436 nan 8.280 nan 0.000 0.538 268 V N 6.132 126.170 119.914 0.205 0.000 2.508 268 V HA 0.096 4.216 4.120 0.001 0.000 0.281 268 V C -1.829 174.384 176.094 0.197 0.000 1.041 268 V CA -1.522 60.879 62.300 0.168 0.000 1.016 268 V CB 0.401 32.296 31.823 0.121 0.000 0.984 268 V HN 0.740 nan 8.190 nan 0.000 0.478 269 P HA 0.412 nan 4.420 nan 0.000 0.266 269 P C -0.443 176.963 177.300 0.177 0.000 1.195 269 P CA 0.373 63.623 63.100 0.251 0.000 0.768 269 P CB 0.608 32.497 31.700 0.315 0.000 0.838 270 A N 3.080 126.001 122.820 0.169 0.000 2.590 270 A HA 0.592 4.913 4.320 0.001 0.000 0.294 270 A C -2.756 174.914 177.584 0.144 0.000 1.046 270 A CA -0.972 51.146 52.037 0.135 0.000 0.684 270 A CB 0.128 19.203 19.000 0.124 0.000 1.279 270 A HN 0.414 nan 8.150 nan 0.000 0.415 276 Q N 1.568 121.416 119.800 0.080 0.000 2.424 276 Q HA 0.060 4.401 4.340 0.001 0.000 0.204 276 Q C 0.804 176.989 176.000 0.308 0.000 0.933 276 Q CA 0.557 56.447 55.803 0.144 0.000 0.929 276 Q CB 0.719 29.517 28.738 0.099 0.000 1.037 276 Q HN 0.537 nan 8.270 nan 0.000 0.511 277 W N 0.239 121.533 121.300 -0.010 0.000 2.601 277 W HA 0.256 4.917 4.660 0.001 0.000 0.292 277 W C 1.316 177.840 176.519 0.009 0.000 1.153 277 W CA 0.918 58.243 57.345 -0.034 0.000 1.448 277 W CB -0.772 28.619 29.460 -0.115 0.000 1.113 277 W HN 0.146 nan 8.180 nan 0.000 0.548 278 G N 1.719 110.693 108.800 0.290 0.000 2.338 278 G HA2 -0.277 3.684 3.960 0.001 0.000 0.296 278 G HA3 -0.277 3.684 3.960 0.001 0.000 0.296 278 G C 0.330 175.335 174.900 0.175 0.000 1.040 278 G CA 0.626 45.861 45.100 0.225 0.000 1.004 278 G HN 0.590 nan 8.290 nan 0.000 0.509 279 I N -3.675 116.999 120.570 0.174 0.000 4.390 279 I HA 0.538 4.709 4.170 0.001 0.000 0.334 279 I C 0.951 177.140 176.117 0.119 0.000 1.379 279 I CA -0.117 61.251 61.300 0.113 0.000 1.197 279 I CB 0.320 38.350 38.000 0.050 0.000 1.396 279 I HN 0.264 nan 8.210 nan 0.000 0.511 280 G N 1.359 110.254 108.800 0.158 0.000 2.557 280 G HA2 0.614 4.575 3.960 0.001 0.000 0.302 280 G HA3 0.614 4.575 3.960 0.001 0.000 0.302 280 G C -0.247 174.765 174.900 0.186 0.000 1.311 280 G CA 0.089 45.281 45.100 0.154 0.000 1.030 280 G HN 0.286 nan 8.290 nan 0.000 0.509 281 T N -3.148 111.520 114.554 0.190 0.000 2.944 281 T HA 0.710 5.060 4.350 0.001 0.000 0.284 281 T C 0.706 175.554 174.700 0.246 0.000 1.010 281 T CA 0.471 62.679 62.100 0.179 0.000 1.025 281 T CB 1.231 70.176 68.868 0.128 0.000 1.079 281 T HN 2.370 nan 8.240 nan 0.000 0.516 282 G N -0.406 108.492 108.800 0.163 0.000 2.725 282 G HA2 0.409 4.370 3.960 0.001 0.000 0.220 282 G HA3 0.409 4.370 3.960 0.001 0.000 0.220 282 G C -0.117 174.779 174.900 -0.007 0.000 1.357 282 G CA -0.275 44.885 45.100 0.099 0.000 0.866 282 G HN 2.165 nan 8.290 nan 0.000 0.548 283 G N -2.435 106.136 108.800 -0.382 0.000 2.451 283 G HA2 0.795 4.756 3.960 0.001 0.000 0.292 283 G HA3 0.795 4.756 3.960 0.001 0.000 0.292 283 G C -1.908 172.327 174.900 -1.108 0.000 1.427 283 G CA 0.604 45.121 45.100 -0.972 0.000 0.792 283 G HN 0.822 nan 8.290 nan 0.000 0.498 284 P HA -0.137 nan 4.420 nan 0.000 0.221 284 P C 1.288 178.357 177.300 -0.385 0.000 1.145 284 P CA 1.063 63.673 63.100 -0.817 0.000 0.795 284 P CB 0.385 31.673 31.700 -0.686 0.000 0.775 285 Q N 0.492 120.099 119.800 -0.321 0.000 2.224 285 Q HA -0.085 4.255 4.340 0.001 0.000 0.203 285 Q C 1.738 177.645 176.000 -0.154 0.000 0.970 285 Q CA 1.806 57.512 55.803 -0.160 0.000 0.865 285 Q CB -1.038 27.627 28.738 -0.123 0.000 0.922 285 Q HN 0.305 nan 8.270 nan 0.000 0.445 286 T N -2.530 111.921 114.554 -0.171 0.000 3.129 286 T HA 0.235 4.585 4.350 0.001 0.000 0.251 286 T C 0.475 175.114 174.700 -0.100 0.000 1.117 286 T CA -0.098 61.933 62.100 -0.115 0.000 1.034 286 T CB 0.032 68.859 68.868 -0.068 0.000 0.968 286 T HN 0.033 nan 8.240 nan 0.000 0.526 287 L N 1.081 122.232 121.223 -0.121 0.000 2.352 287 L HA 0.517 4.858 4.340 0.001 0.000 0.269 287 L C -2.316 174.507 176.870 -0.077 0.000 1.034 287 L CA -2.955 51.843 54.840 -0.070 0.000 0.806 287 L CB 0.871 42.892 42.059 -0.064 0.000 1.244 287 L HN -0.139 nan 8.230 nan 0.000 0.447 288 P HA -0.014 nan 4.420 nan 0.000 0.265 288 P C -0.905 176.417 177.300 0.037 0.000 1.187 288 P CA 0.246 63.328 63.100 -0.030 0.000 0.766 288 P CB 0.205 31.914 31.700 0.014 0.000 0.820 289 H N 3.386 122.451 119.070 -0.008 0.000 2.652 289 H HA 0.166 4.723 4.556 0.001 0.000 0.349 289 H C -1.572 173.627 175.328 -0.214 0.000 1.099 289 H CA -1.779 54.187 56.048 -0.136 0.000 1.417 289 H CB 0.244 29.897 29.762 -0.181 0.000 1.457 289 H HN 0.398 nan 8.280 nan 0.000 0.568 290 P HA 0.055 nan 4.420 nan 0.000 0.271 290 P C -1.100 175.953 177.300 -0.411 0.000 1.216 290 P CA 0.137 63.065 63.100 -0.287 0.000 0.771 290 P CB 0.945 32.245 31.700 -0.667 0.000 0.864 291 H N 0.253 119.290 119.070 -0.055 0.000 2.717 291 H HA 0.516 5.073 4.556 0.001 0.000 0.366 291 H C -0.043 175.274 175.328 -0.019 0.000 1.132 291 H CA -0.723 55.303 56.048 -0.036 0.000 1.180 291 H CB 1.672 31.421 29.762 -0.022 0.000 1.678 291 H HN 0.508 nan 8.280 nan 0.000 0.537 292 A N 2.934 125.805 122.820 0.085 0.000 2.567 292 A HA -0.066 4.255 4.320 0.001 0.000 0.240 292 A C 0.659 178.281 177.584 0.062 0.000 1.053 292 A CA -0.037 52.031 52.037 0.052 0.000 0.755 292 A CB -0.190 18.832 19.000 0.036 0.000 0.978 292 A HN 0.840 nan 8.150 nan 0.000 0.507 293 N N 2.589 121.315 118.700 0.045 0.000 2.454 293 N HA 0.079 4.820 4.740 0.001 0.000 0.260 293 N C -2.509 173.018 175.510 0.028 0.000 1.218 293 N CA -0.919 52.158 53.050 0.044 0.000 0.904 293 N CB 0.427 38.924 38.487 0.018 0.000 1.065 293 N HN 0.258 nan 8.380 nan 0.000 0.462 294 P HA 0.086 nan 4.420 nan 0.000 0.264 294 P C -0.151 177.163 177.300 0.022 0.000 1.193 294 P CA 0.414 63.531 63.100 0.030 0.000 0.763 294 P CB 0.414 32.136 31.700 0.036 0.000 0.810 295 G N 2.856 111.666 108.800 0.017 0.000 2.368 295 G HA2 -0.230 3.731 3.960 0.001 0.000 0.290 295 G HA3 -0.230 3.731 3.960 0.001 0.000 0.290 295 G C -0.176 174.715 174.900 -0.016 0.000 1.098 295 G CA -0.632 44.477 45.100 0.014 0.000 1.073 295 G HN 0.432 nan 8.290 nan 0.000 0.511 296 L N 0.053 121.250 121.223 -0.043 0.000 2.456 296 L HA 0.390 4.731 4.340 0.001 0.000 0.272 296 L C 1.609 178.354 176.870 -0.208 0.000 1.189 296 L CA -0.186 54.548 54.840 -0.176 0.000 0.846 296 L CB 0.078 42.060 42.059 -0.129 0.000 1.111 296 L HN 0.446 nan 8.230 nan 0.000 0.475 297 F N 0.271 119.907 119.950 -0.524 0.000 3.093 297 F HA -0.277 4.251 4.527 0.001 0.000 0.287 297 F C 0.598 175.826 175.800 -0.954 0.000 0.882 297 F CA 0.664 57.856 58.000 -1.347 0.000 1.063 297 F CB -1.756 36.807 39.000 -0.729 0.000 1.097 297 F HN 0.578 nan 8.300 nan 0.000 0.604 298 Q N -0.822 118.839 119.800 -0.231 0.000 2.397 298 Q HA 0.600 4.941 4.340 0.001 0.000 0.275 298 Q C 0.359 176.568 176.000 0.348 0.000 1.090 298 Q CA -0.404 55.466 55.803 0.112 0.000 0.809 298 Q CB 2.881 31.653 28.738 0.056 0.000 1.362 298 Q HN 0.255 nan 8.270 nan 0.000 0.431 299 T N -2.321 112.415 114.554 0.303 0.000 2.884 299 T HA 0.533 4.884 4.350 0.001 0.000 0.277 299 T C 1.168 175.929 174.700 0.101 0.000 0.976 299 T CA -0.016 62.199 62.100 0.192 0.000 0.956 299 T CB 0.939 69.889 68.868 0.137 0.000 1.113 299 T HN 0.635 nan 8.240 nan 0.000 0.554 300 A N 0.295 123.149 122.820 0.057 0.000 1.948 300 A HA -0.115 4.205 4.320 0.001 0.000 0.220 300 A C 2.252 179.859 177.584 0.038 0.000 1.177 300 A CA 1.505 53.565 52.037 0.038 0.000 0.636 300 A CB -1.024 17.989 19.000 0.022 0.000 0.815 300 A HN 0.852 nan 8.150 nan 0.000 0.449 301 E N 0.110 120.338 120.200 0.046 0.000 2.118 301 E HA -0.190 4.161 4.350 0.001 0.000 0.195 301 E C 2.321 178.945 176.600 0.041 0.000 0.992 301 E CA 1.177 57.602 56.400 0.041 0.000 0.804 301 E CB -0.852 28.877 29.700 0.047 0.000 0.741 301 E HN 0.599 nan 8.360 nan 0.000 0.458 302 A N 1.759 124.611 122.820 0.054 0.000 1.870 302 A HA -0.268 4.053 4.320 0.001 0.000 0.219 302 A C 1.607 179.211 177.584 0.032 0.000 1.224 302 A CA 1.733 53.798 52.037 0.047 0.000 0.650 302 A CB -0.749 18.285 19.000 0.058 0.000 0.836 302 A HN 0.380 nan 8.150 nan 0.000 0.454 303 E N 0.000 120.218 120.200 0.030 0.000 2.725 303 E HA 0.000 4.351 4.350 0.001 0.000 0.291 303 E CA 0.000 56.412 56.400 0.021 0.000 0.976 303 E CB 0.000 29.712 29.700 0.020 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440