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 2w5b_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTGSYGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXLHRDL KPANVFLDGK DATA SEQUENCE QNVKLGDFGL ARILNHDTSF AKAFVGTPYY MSPEQMNRMS YNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.687 174.600 0.146 0.000 1.055 3 S CA 0.000 58.288 58.200 0.147 0.000 1.107 3 S CB 0.000 63.262 63.200 0.103 0.000 0.593 4 R N 1.021 121.621 120.500 0.166 0.000 2.686 4 R HA 0.928 5.256 4.340 -0.019 0.000 0.286 4 R C 0.920 177.349 176.300 0.215 0.000 0.969 4 R CA 0.328 56.515 56.100 0.144 0.000 0.898 4 R CB 0.363 nan 30.300 nan 0.000 1.183 4 R HN 1.510 nan 8.270 nan 0.000 0.456 5 A N 0.622 123.544 122.820 0.171 0.000 1.972 5 A HA -0.107 4.202 4.320 -0.019 0.000 0.219 5 A C 1.599 179.310 177.584 0.213 0.000 1.169 5 A CA 1.928 54.087 52.037 0.202 0.000 0.635 5 A CB -0.147 18.887 19.000 0.056 0.000 0.810 5 A HN 0.909 nan 8.150 nan 0.000 0.446 6 E N 0.488 120.758 120.200 0.118 0.000 2.409 6 E HA -0.111 4.228 4.350 -0.019 0.000 0.198 6 E C 0.772 177.374 176.600 0.002 0.000 1.024 6 E CA 0.990 57.425 56.400 0.058 0.000 0.861 6 E CB -0.093 29.626 29.700 0.032 0.000 0.788 6 E HN 0.563 nan 8.360 nan 0.000 0.521 7 D N -0.753 119.638 120.400 -0.014 0.000 2.347 7 D HA -0.057 4.571 4.640 -0.019 0.000 0.215 7 D C -0.276 175.721 176.300 -0.504 0.000 0.976 7 D CA 0.787 54.629 54.000 -0.262 0.000 0.884 7 D CB 0.116 40.703 40.800 -0.354 0.000 0.915 7 D HN 0.223 nan 8.370 nan 0.000 0.526 8 Y N -0.015 120.245 120.300 -0.067 0.000 2.524 8 Y HA 0.362 4.900 4.550 -0.020 0.000 0.344 8 Y C 0.177 175.946 175.900 -0.218 0.000 1.012 8 Y CA -1.128 56.859 58.100 -0.188 0.000 1.068 8 Y CB 1.827 40.105 38.460 -0.304 0.000 1.249 8 Y HN -0.347 nan 8.280 nan 0.000 0.468 9 E N 1.856 121.982 120.200 -0.124 0.000 2.141 9 E HA 0.429 4.767 4.350 -0.019 0.000 0.259 9 E C -1.438 175.000 176.600 -0.270 0.000 0.883 9 E CA -0.622 55.685 56.400 -0.155 0.000 0.744 9 E CB 1.152 30.781 29.700 -0.117 0.000 1.150 9 E HN 0.509 nan 8.360 nan 0.000 0.420 10 V N 6.476 126.210 119.914 -0.300 0.000 2.557 10 V HA -0.103 4.005 4.120 -0.019 0.000 0.301 10 V C 1.416 177.381 176.094 -0.215 0.000 1.026 10 V CA 0.718 62.816 62.300 -0.337 0.000 1.137 10 V CB 0.432 32.163 31.823 -0.153 0.000 0.917 10 V HN 0.833 nan 8.190 nan 0.000 0.484 11 L N 4.847 125.901 121.223 -0.282 0.000 2.187 11 L HA 0.246 4.574 4.340 -0.019 0.000 0.197 11 L C 0.399 177.261 176.870 -0.014 0.000 1.090 11 L CA 0.809 55.546 54.840 -0.171 0.000 0.781 11 L CB 0.000 41.895 42.059 -0.274 0.000 0.956 11 L HN 0.831 nan 8.230 nan 0.000 0.463 12 Y N -3.792 116.448 120.300 -0.100 0.000 2.689 12 Y HA 0.446 4.985 4.550 -0.019 0.000 0.333 12 Y C -0.708 175.175 175.900 -0.028 0.000 1.208 12 Y CA -1.461 56.610 58.100 -0.048 0.000 1.055 12 Y CB 0.544 38.981 38.460 -0.038 0.000 1.304 12 Y HN -0.352 nan 8.280 nan 0.000 0.455 13 T N 2.590 117.286 114.554 0.237 0.000 2.749 13 T HA 0.347 4.685 4.350 -0.019 0.000 0.295 13 T C 1.140 175.996 174.700 0.259 0.000 0.936 13 T CA -0.213 61.990 62.100 0.172 0.000 1.060 13 T CB 0.309 69.266 68.868 0.148 0.000 0.904 13 T HN 0.666 nan 8.240 nan 0.000 0.500 14 I N 1.935 122.611 120.570 0.176 0.000 2.333 14 I HA 0.221 4.380 4.170 -0.019 0.000 0.246 14 I C 1.468 177.689 176.117 0.172 0.000 1.106 14 I CA 0.443 61.878 61.300 0.224 0.000 1.411 14 I CB 0.043 38.148 38.000 0.174 0.000 1.082 14 I HN 0.687 nan 8.210 nan 0.000 0.420 15 G N -0.443 108.437 108.800 0.135 0.000 2.616 15 G HA2 0.402 4.350 3.960 -0.019 0.000 0.294 15 G HA3 0.402 4.350 3.960 -0.019 0.000 0.294 15 G C -1.164 173.794 174.900 0.096 0.000 1.489 15 G CA -0.492 44.675 45.100 0.111 0.000 0.836 15 G HN -0.177 nan 8.290 nan 0.000 0.527 16 T N 1.180 115.780 114.554 0.078 0.000 2.733 16 T HA 0.617 4.955 4.350 -0.019 0.000 0.294 16 T C 0.957 175.692 174.700 0.057 0.000 0.956 16 T CA 0.344 62.482 62.100 0.063 0.000 0.987 16 T CB 1.341 70.238 68.868 0.047 0.000 0.920 16 T HN 0.884 nan 8.240 nan 0.000 0.470 17 G N 1.303 110.143 108.800 0.066 0.000 2.510 17 G HA2 0.321 4.269 3.960 -0.019 0.000 0.280 17 G HA3 0.321 4.269 3.960 -0.019 0.000 0.280 17 G C 1.015 175.924 174.900 0.014 0.000 1.386 17 G CA -0.703 44.441 45.100 0.072 0.000 1.047 17 G HN 0.598 nan 8.290 nan 0.000 0.527 18 S N -1.316 114.368 115.700 -0.028 0.000 2.461 18 S HA 0.000 4.459 4.470 -0.019 0.000 0.228 18 S C 1.004 175.312 174.600 -0.487 0.000 1.005 18 S CA 0.883 58.907 58.200 -0.292 0.000 0.942 18 S CB -0.191 62.742 63.200 -0.446 0.000 0.776 18 S HN 0.510 nan 8.310 nan 0.000 0.514 19 Y N 0.860 121.183 120.300 0.039 0.000 2.612 19 Y HA 0.512 5.051 4.550 -0.017 0.000 0.250 19 Y C 1.160 177.069 175.900 0.015 0.000 1.175 19 Y CA -0.112 58.006 58.100 0.030 0.000 1.205 19 Y CB 0.677 39.170 38.460 0.055 0.000 1.201 19 Y HN 0.283 nan 8.280 nan 0.000 0.532 20 G N 0.181 109.041 108.800 0.099 0.000 2.340 20 G HA2 0.079 4.027 3.960 -0.019 0.000 0.282 20 G HA3 0.079 4.027 3.960 -0.019 0.000 0.282 20 G C -1.403 173.534 174.900 0.062 0.000 1.312 20 G CA -1.374 43.761 45.100 0.058 0.000 0.942 20 G HN -0.023 nan 8.290 nan 0.000 0.495 21 R N -1.214 119.323 120.500 0.061 0.000 2.404 21 R HA 0.562 4.891 4.340 -0.019 0.000 0.291 21 R C -0.380 175.987 176.300 0.112 0.000 1.025 21 R CA -0.224 55.932 56.100 0.094 0.000 0.991 21 R CB 1.575 31.948 30.300 0.122 0.000 1.053 21 R HN 0.621 nan 8.270 nan 0.000 0.479 22 C N 3.280 122.645 119.300 0.109 0.000 2.295 22 C HA 0.361 4.810 4.460 -0.019 0.000 0.331 22 C C -0.606 174.454 174.990 0.117 0.000 1.280 22 C CA -0.311 58.772 59.018 0.108 0.000 1.746 22 C CB 0.292 28.066 27.740 0.057 0.000 2.328 22 C HN 0.714 nan 8.230 nan 0.000 0.521 23 Q N 3.505 123.387 119.800 0.136 0.000 2.365 23 Q HA 0.357 4.685 4.340 -0.019 0.000 0.269 23 Q C -1.143 174.688 176.000 -0.283 0.000 1.061 23 Q CA -0.611 55.172 55.803 -0.033 0.000 0.816 23 Q CB 2.388 31.162 28.738 0.059 0.000 1.325 23 Q HN 0.695 nan 8.270 nan 0.000 0.446 24 K N 3.264 123.380 120.400 -0.472 0.000 2.339 24 K HA 0.366 4.674 4.320 -0.019 0.000 0.286 24 K C -0.597 175.608 176.600 -0.657 0.000 1.050 24 K CA -0.105 55.791 56.287 -0.651 0.000 0.956 24 K CB 0.338 32.214 32.500 -1.040 0.000 0.990 24 K HN 0.601 nan 8.250 nan 0.000 0.475 25 I N 0.402 120.600 120.570 -0.621 0.000 2.892 25 I HA 0.554 4.712 4.170 -0.019 0.000 0.306 25 I C -1.145 174.736 176.117 -0.393 0.000 1.078 25 I CA -1.280 59.656 61.300 -0.607 0.000 1.032 25 I CB 2.120 39.553 38.000 -0.945 0.000 1.229 25 I HN 0.579 nan 8.210 nan 0.000 0.435 26 R N 4.073 124.402 120.500 -0.286 0.000 2.387 26 R HA 0.428 4.757 4.340 -0.019 0.000 0.314 26 R C -0.681 175.545 176.300 -0.124 0.000 0.958 26 R CA -0.770 55.217 56.100 -0.190 0.000 0.846 26 R CB 1.448 31.645 30.300 -0.172 0.000 1.147 26 R HN 0.854 nan 8.270 nan 0.000 0.447 27 R N 4.522 124.956 120.500 -0.110 0.000 2.316 27 R HA 0.067 4.395 4.340 -0.019 0.000 0.314 27 R C 0.173 176.328 176.300 -0.242 0.000 1.069 27 R CA 0.064 56.019 56.100 -0.242 0.000 0.959 27 R CB 0.799 30.981 30.300 -0.196 0.000 0.987 27 R HN 0.745 nan 8.270 nan 0.000 0.446 28 K N 1.577 121.802 120.400 -0.292 0.000 2.057 28 K HA -0.140 4.169 4.320 -0.019 0.000 0.207 28 K C 1.984 178.492 176.600 -0.153 0.000 1.049 28 K CA 1.833 58.006 56.287 -0.191 0.000 0.931 28 K CB -0.024 32.371 32.500 -0.176 0.000 0.714 28 K HN 0.739 nan 8.250 nan 0.000 0.440 29 S N 1.891 117.487 115.700 -0.174 0.000 2.387 29 S HA -0.183 4.276 4.470 -0.019 0.000 0.230 29 S C 1.217 175.765 174.600 -0.086 0.000 1.035 29 S CA 1.954 60.083 58.200 -0.117 0.000 1.014 29 S CB -0.220 62.911 63.200 -0.114 0.000 0.836 29 S HN 0.459 nan 8.310 nan 0.000 0.466 30 D N -2.014 118.331 120.400 -0.092 0.000 2.523 30 D HA 0.236 4.865 4.640 -0.019 0.000 0.269 30 D C 1.094 177.353 176.300 -0.067 0.000 1.374 30 D CA 0.325 54.286 54.000 -0.065 0.000 0.820 30 D CB -0.513 40.259 40.800 -0.047 0.000 1.211 30 D HN 0.652 nan 8.370 nan 0.000 0.502 31 G N 1.147 109.894 108.800 -0.088 0.000 2.166 31 G HA2 -0.333 3.615 3.960 -0.019 0.000 0.260 31 G HA3 -0.333 3.615 3.960 -0.019 0.000 0.260 31 G C 0.264 175.110 174.900 -0.090 0.000 0.986 31 G CA 0.228 45.276 45.100 -0.087 0.000 0.683 31 G HN 0.377 nan 8.290 nan 0.000 0.527 32 K N 0.660 121.003 120.400 -0.095 0.000 2.447 32 K HA 0.165 4.473 4.320 -0.019 0.000 0.281 32 K C 0.905 177.424 176.600 -0.135 0.000 1.031 32 K CA -0.177 56.050 56.287 -0.101 0.000 1.019 32 K CB 0.096 32.529 32.500 -0.112 0.000 0.918 32 K HN 0.208 nan 8.250 nan 0.000 0.476 33 I N 6.764 127.255 120.570 -0.132 0.000 2.371 33 I HA 0.223 4.381 4.170 -0.019 0.000 0.290 33 I C 0.611 176.614 176.117 -0.190 0.000 1.028 33 I CA -0.231 60.953 61.300 -0.194 0.000 1.345 33 I CB 0.160 38.030 38.000 -0.217 0.000 1.407 33 I HN 0.449 nan 8.210 nan 0.000 0.501 34 L N 6.234 127.303 121.223 -0.256 0.000 2.251 34 L HA 0.731 5.060 4.340 -0.019 0.000 0.244 34 L C -0.339 176.382 176.870 -0.249 0.000 1.095 34 L CA -0.995 53.709 54.840 -0.226 0.000 0.910 34 L CB 2.153 44.032 42.059 -0.299 0.000 1.516 34 L HN 0.405 nan 8.230 nan 0.000 0.429 35 V N -2.662 117.153 119.914 -0.165 0.000 3.113 35 V HA 0.777 4.885 4.120 -0.019 0.000 0.316 35 V C -1.839 174.196 176.094 -0.097 0.000 1.125 35 V CA -0.474 61.723 62.300 -0.171 0.000 1.026 35 V CB 2.013 33.806 31.823 -0.051 0.000 1.080 35 V HN 0.842 nan 8.190 nan 0.000 0.444 36 W N 0.584 121.790 121.300 -0.158 0.000 3.031 36 W HA 0.855 5.503 4.660 -0.020 0.000 0.337 36 W C -1.358 175.120 176.519 -0.069 0.000 1.187 36 W CA -2.472 54.802 57.345 -0.118 0.000 1.166 36 W CB 1.155 30.538 29.460 -0.129 0.000 1.437 36 W HN 0.626 nan 8.180 nan 0.000 0.551 37 K N 1.896 122.398 120.400 0.170 0.000 2.339 37 K HA 0.234 4.543 4.320 -0.019 0.000 0.264 37 K C -0.611 175.953 176.600 -0.060 0.000 0.986 37 K CA -0.574 55.709 56.287 -0.007 0.000 0.866 37 K CB 1.773 34.085 32.500 -0.313 0.000 1.103 37 K HN 0.548 nan 8.250 nan 0.000 0.441 38 E N 5.029 125.182 120.200 -0.078 0.000 2.130 38 E HA 0.195 4.534 4.350 -0.019 0.000 0.284 38 E C -1.144 175.337 176.600 -0.198 0.000 1.018 38 E CA -0.437 55.785 56.400 -0.296 0.000 0.817 38 E CB 0.470 30.066 29.700 -0.173 0.000 1.078 38 E HN 0.415 nan 8.360 nan 0.000 0.396 39 L N 4.378 125.449 121.223 -0.252 0.000 2.372 39 L HA 0.340 4.669 4.340 -0.019 0.000 0.274 39 L C -0.166 176.650 176.870 -0.090 0.000 0.988 39 L CA -0.906 53.884 54.840 -0.083 0.000 0.833 39 L CB 1.702 43.770 42.059 0.015 0.000 1.236 39 L HN 0.453 nan 8.230 nan 0.000 0.410 40 D N 2.749 123.104 120.400 -0.075 0.000 2.325 40 D HA 0.045 4.673 4.640 -0.019 0.000 0.251 40 D C 0.002 176.265 176.300 -0.061 0.000 1.196 40 D CA -0.176 53.749 54.000 -0.125 0.000 0.866 40 D CB 1.072 41.795 40.800 -0.128 0.000 1.101 40 D HN 0.556 nan 8.370 nan 0.000 0.476 41 Y N 1.873 122.129 120.300 -0.074 0.000 2.493 41 Y HA 0.397 4.936 4.550 -0.018 0.000 0.275 41 Y C 1.703 177.581 175.900 -0.038 0.000 1.183 41 Y CA -0.467 57.602 58.100 -0.053 0.000 1.258 41 Y CB 0.119 38.547 38.460 -0.052 0.000 1.108 41 Y HN 0.297 nan 8.280 nan 0.000 0.521 42 G N 0.468 109.056 108.800 -0.353 0.000 2.450 42 G HA2 -0.239 3.710 3.960 -0.019 0.000 0.220 42 G HA3 -0.239 3.710 3.960 -0.019 0.000 0.220 42 G C 1.417 176.267 174.900 -0.083 0.000 1.130 42 G CA 1.127 46.065 45.100 -0.270 0.000 0.760 42 G HN 0.435 nan 8.290 nan 0.000 0.557 43 S N 0.103 115.778 115.700 -0.041 0.000 2.577 43 S HA 0.365 4.823 4.470 -0.019 0.000 0.219 43 S C 0.697 175.321 174.600 0.039 0.000 0.962 43 S CA -0.250 57.950 58.200 -0.001 0.000 0.921 43 S CB 0.021 63.217 63.200 -0.006 0.000 0.789 43 S HN 0.289 nan 8.310 nan 0.000 0.497 44 M N 2.390 122.030 119.600 0.065 0.000 2.249 44 M HA 0.187 4.655 4.480 -0.019 0.000 0.351 44 M C 0.750 177.105 176.300 0.091 0.000 1.180 44 M CA -0.314 55.041 55.300 0.092 0.000 1.127 44 M CB 1.162 33.830 32.600 0.114 0.000 1.546 44 M HN 0.179 nan 8.290 nan 0.000 0.461 45 T N -1.304 113.301 114.554 0.084 0.000 2.816 45 T HA 0.207 4.545 4.350 -0.019 0.000 0.282 45 T C 0.837 175.567 174.700 0.050 0.000 0.993 45 T CA -0.664 61.472 62.100 0.062 0.000 0.994 45 T CB 0.801 69.700 68.868 0.052 0.000 1.025 45 T HN 0.716 nan 8.240 nan 0.000 0.529 46 E N 0.339 120.560 120.200 0.034 0.000 2.110 46 E HA -0.118 4.220 4.350 -0.019 0.000 0.193 46 E C 2.422 179.028 176.600 0.010 0.000 0.988 46 E CA 1.071 57.483 56.400 0.019 0.000 0.804 46 E CB -0.365 29.343 29.700 0.013 0.000 0.745 46 E HN 0.780 nan 8.360 nan 0.000 0.458 47 A N 1.465 124.294 122.820 0.014 0.000 1.898 47 A HA -0.219 4.090 4.320 -0.019 0.000 0.216 47 A C 1.865 179.457 177.584 0.013 0.000 1.181 47 A CA 1.355 53.397 52.037 0.009 0.000 0.620 47 A CB -0.338 18.667 19.000 0.008 0.000 0.819 47 A HN 0.169 nan 8.150 nan 0.000 0.442 48 E N -0.137 120.082 120.200 0.033 0.000 2.204 48 E HA -0.136 4.202 4.350 -0.019 0.000 0.194 48 E C 1.873 178.481 176.600 0.013 0.000 0.989 48 E CA 1.063 57.489 56.400 0.043 0.000 0.824 48 E CB -0.098 29.657 29.700 0.091 0.000 0.756 48 E HN 0.580 nan 8.360 nan 0.000 0.477 49 K N 0.505 120.907 120.400 0.002 0.000 2.167 49 K HA -0.114 4.194 4.320 -0.019 0.000 0.203 49 K C 2.164 178.734 176.600 -0.049 0.000 1.052 49 K CA 0.723 56.989 56.287 -0.035 0.000 0.956 49 K CB 0.047 32.518 32.500 -0.049 0.000 0.735 49 K HN -0.053 nan 8.250 nan 0.000 0.451 50 Q N 1.117 120.897 119.800 -0.034 0.000 2.123 50 Q HA -0.047 4.282 4.340 -0.019 0.000 0.199 50 Q C 1.974 177.950 176.000 -0.040 0.000 0.966 50 Q CA 1.222 57.002 55.803 -0.038 0.000 0.845 50 Q CB 0.050 28.771 28.738 -0.028 0.000 0.907 50 Q HN 0.241 nan 8.270 nan 0.000 0.439 51 M N -0.791 118.791 119.600 -0.030 0.000 2.175 51 M HA -0.120 4.348 4.480 -0.019 0.000 0.264 51 M C 1.573 177.846 176.300 -0.044 0.000 1.063 51 M CA 1.081 56.361 55.300 -0.032 0.000 1.119 51 M CB -0.027 32.565 32.600 -0.015 0.000 1.377 51 M HN 0.408 nan 8.290 nan 0.000 0.415 52 L N 0.115 121.309 121.223 -0.049 0.000 2.046 52 L HA -0.098 4.230 4.340 -0.019 0.000 0.208 52 L C 2.124 178.944 176.870 -0.084 0.000 1.077 52 L CA 1.551 56.349 54.840 -0.070 0.000 0.747 52 L CB -0.878 41.139 42.059 -0.070 0.000 0.896 52 L HN 0.159 nan 8.230 nan 0.000 0.432 53 V N -0.757 119.110 119.914 -0.078 0.000 2.332 53 V HA -0.308 3.801 4.120 -0.019 0.000 0.248 53 V C 2.633 178.677 176.094 -0.082 0.000 1.055 53 V CA 1.934 64.186 62.300 -0.079 0.000 1.038 53 V CB -0.632 31.149 31.823 -0.069 0.000 0.651 53 V HN 0.535 nan 8.190 nan 0.000 0.450 54 S N -0.747 114.909 115.700 -0.074 0.000 2.356 54 S HA -0.200 4.259 4.470 -0.019 0.000 0.223 54 S C 1.926 176.471 174.600 -0.093 0.000 1.032 54 S CA 1.456 59.610 58.200 -0.076 0.000 1.005 54 S CB -0.273 62.889 63.200 -0.064 0.000 0.867 54 S HN 0.658 nan 8.310 nan 0.000 0.449 55 E N 0.619 120.763 120.200 -0.093 0.000 2.072 55 E HA -0.083 4.256 4.350 -0.019 0.000 0.191 55 E C 2.242 178.755 176.600 -0.144 0.000 0.985 55 E CA 0.911 57.249 56.400 -0.104 0.000 0.801 55 E CB -0.340 29.308 29.700 -0.086 0.000 0.750 55 E HN 0.324 nan 8.360 nan 0.000 0.452 56 V N 2.571 122.390 119.914 -0.158 0.000 2.295 56 V HA -0.244 3.864 4.120 -0.019 0.000 0.246 56 V C 2.011 177.937 176.094 -0.280 0.000 1.049 56 V CA 1.622 63.798 62.300 -0.207 0.000 1.024 56 V CB -0.555 31.181 31.823 -0.145 0.000 0.648 56 V HN 0.214 nan 8.190 nan 0.000 0.447 57 N N 0.374 118.954 118.700 -0.200 0.000 2.149 57 N HA -0.171 4.558 4.740 -0.019 0.000 0.188 57 N C 1.802 177.207 175.510 -0.175 0.000 1.019 57 N CA 2.003 54.942 53.050 -0.185 0.000 0.857 57 N CB -0.566 37.851 38.487 -0.117 0.000 0.997 57 N HN 0.513 nan 8.380 nan 0.000 0.426 58 L N 0.539 121.674 121.223 -0.147 0.000 2.156 58 L HA 0.119 4.447 4.340 -0.019 0.000 0.208 58 L C 2.457 179.252 176.870 -0.126 0.000 1.095 58 L CA 1.365 56.134 54.840 -0.119 0.000 0.770 58 L CB -1.661 40.337 42.059 -0.102 0.000 0.914 58 L HN 0.209 nan 8.230 nan 0.000 0.439 59 L N -0.235 120.888 121.223 -0.167 0.000 2.056 59 L HA -0.139 4.190 4.340 -0.019 0.000 0.207 59 L C 2.843 179.598 176.870 -0.192 0.000 1.078 59 L CA 1.923 56.674 54.840 -0.148 0.000 0.749 59 L CB -0.640 41.325 42.059 -0.156 0.000 0.901 59 L HN 0.506 nan 8.230 nan 0.000 0.433 60 R N -0.452 119.793 120.500 -0.424 0.000 2.189 60 R HA -0.106 4.222 4.340 -0.019 0.000 0.223 60 R C 1.885 178.121 176.300 -0.107 0.000 1.092 60 R CA 1.053 56.907 56.100 -0.410 0.000 0.989 60 R CB -0.408 29.535 30.300 -0.596 0.000 0.876 60 R HN 0.363 nan 8.270 nan 0.000 0.457 61 E N 0.918 121.054 120.200 -0.107 0.000 2.481 61 E HA 0.043 4.381 4.350 -0.019 0.000 0.195 61 E C -0.284 176.302 176.600 -0.023 0.000 1.047 61 E CA 0.256 56.623 56.400 -0.054 0.000 0.867 61 E CB 0.242 29.905 29.700 -0.061 0.000 0.858 61 E HN 0.204 nan 8.360 nan 0.000 0.513 62 L N 2.082 123.297 121.223 -0.014 0.000 2.282 62 L HA 0.302 4.631 4.340 -0.019 0.000 0.287 62 L C -0.326 176.565 176.870 0.035 0.000 1.075 62 L CA -0.118 54.730 54.840 0.015 0.000 0.839 62 L CB 0.682 42.751 42.059 0.017 0.000 1.219 62 L HN -0.141 nan 8.230 nan 0.000 0.434 63 K N 3.578 124.000 120.400 0.037 0.000 2.449 63 K HA 0.456 4.764 4.320 -0.019 0.000 0.257 63 K C -0.987 175.649 176.600 0.059 0.000 0.989 63 K CA -0.641 55.659 56.287 0.021 0.000 0.916 63 K CB 1.404 33.894 32.500 -0.016 0.000 1.136 63 K HN 0.414 nan 8.250 nan 0.000 0.439 64 H N 3.518 122.547 119.070 -0.069 0.000 3.029 64 H HA 0.142 4.686 4.556 -0.020 0.000 0.358 64 H C -2.275 172.974 175.328 -0.133 0.000 1.129 64 H CA -1.736 54.259 56.048 -0.088 0.000 1.230 64 H CB 2.442 32.174 29.762 -0.049 0.000 1.827 64 H HN 0.268 nan 8.280 nan 0.000 0.530 65 P HA -0.092 nan 4.420 nan 0.000 0.219 65 P C 0.130 177.433 177.300 0.006 0.000 1.146 65 P CA 1.213 64.079 63.100 -0.390 0.000 0.808 65 P CB 0.435 31.540 31.700 -0.991 0.000 0.779 66 N N -0.961 117.896 118.700 0.261 0.000 2.235 66 N HA 0.220 4.949 4.740 -0.019 0.000 0.209 66 N C 0.125 175.763 175.510 0.213 0.000 1.122 66 N CA -0.114 53.110 53.050 0.290 0.000 0.845 66 N CB 0.188 38.861 38.487 0.311 0.000 1.004 66 N HN 0.167 nan 8.380 nan 0.000 0.499 67 I N 0.991 121.683 120.570 0.202 0.000 2.436 67 I HA 0.214 4.373 4.170 -0.019 0.000 0.289 67 I C -0.203 175.989 176.117 0.124 0.000 1.010 67 I CA -1.144 60.231 61.300 0.126 0.000 1.098 67 I CB 2.251 40.298 38.000 0.078 0.000 1.266 67 I HN -0.233 nan 8.210 nan 0.000 0.434 68 V N 6.191 126.183 119.914 0.128 0.000 2.583 68 V HA -0.082 4.027 4.120 -0.019 0.000 0.302 68 V C 0.790 176.954 176.094 0.117 0.000 1.033 68 V CA 0.268 62.628 62.300 0.100 0.000 1.194 68 V CB -0.277 31.568 31.823 0.036 0.000 0.879 68 V HN 0.709 nan 8.190 nan 0.000 0.482 69 R N 4.397 124.964 120.500 0.113 0.000 2.389 69 R HA 0.220 4.548 4.340 -0.019 0.000 0.295 69 R C -0.404 175.970 176.300 0.125 0.000 1.075 69 R CA -0.497 55.647 56.100 0.073 0.000 1.005 69 R CB 0.434 30.725 30.300 -0.015 0.000 0.987 69 R HN 0.721 nan 8.270 nan 0.000 0.452 70 Y N 4.061 124.347 120.300 -0.024 0.000 2.304 70 Y HA 0.101 4.642 4.550 -0.016 0.000 0.327 70 Y C -0.564 175.285 175.900 -0.085 0.000 1.209 70 Y CA 0.173 58.296 58.100 0.039 0.000 1.299 70 Y CB 0.742 39.226 38.460 0.039 0.000 1.249 70 Y HN 0.740 nan 8.280 nan 0.000 0.519 71 Y N 0.919 120.629 120.300 -0.983 0.000 2.723 71 Y HA 0.254 4.794 4.550 -0.017 0.000 0.272 71 Y C -0.174 175.268 175.900 -0.765 0.000 1.142 71 Y CA 0.093 57.796 58.100 -0.660 0.000 1.217 71 Y CB 0.945 39.252 38.460 -0.254 0.000 1.391 71 Y HN 0.592 nan 8.280 nan 0.000 0.479 72 D N -0.823 119.133 120.400 -0.740 0.000 2.683 72 D HA 0.339 4.967 4.640 -0.019 0.000 0.246 72 D C -1.535 174.813 176.300 0.079 0.000 1.238 72 D CA -0.661 53.246 54.000 -0.156 0.000 0.759 72 D CB 1.383 42.225 40.800 0.070 0.000 1.349 72 D HN 0.033 nan 8.370 nan 0.000 0.426 73 R N 1.285 121.914 120.500 0.216 0.000 2.621 73 R HA 0.805 5.134 4.340 -0.019 0.000 0.292 73 R C -0.508 175.884 176.300 0.154 0.000 0.969 73 R CA -0.805 55.419 56.100 0.207 0.000 0.887 73 R CB 2.020 32.444 30.300 0.207 0.000 1.180 73 R HN 0.281 nan 8.270 nan 0.000 0.450 74 I N 3.633 124.288 120.570 0.142 0.000 2.499 74 I HA 0.410 4.568 4.170 -0.019 0.000 0.288 74 I C -0.663 175.547 176.117 0.156 0.000 1.048 74 I CA -0.927 60.460 61.300 0.146 0.000 1.062 74 I CB 2.344 40.420 38.000 0.125 0.000 1.238 74 I HN 0.582 nan 8.210 nan 0.000 0.426 75 I N 4.855 125.497 120.570 0.120 0.000 2.378 75 I HA 0.405 4.563 4.170 -0.019 0.000 0.291 75 I C -1.152 175.057 176.117 0.153 0.000 0.992 75 I CA -0.122 61.247 61.300 0.116 0.000 1.154 75 I CB 1.512 39.536 38.000 0.040 0.000 1.315 75 I HN 0.567 nan 8.210 nan 0.000 0.448 76 D N 6.379 126.890 120.400 0.185 0.000 2.472 76 D HA 0.219 4.848 4.640 -0.019 0.000 0.234 76 D C 1.049 177.430 176.300 0.135 0.000 1.088 76 D CA -0.456 53.637 54.000 0.155 0.000 0.882 76 D CB 0.976 41.886 40.800 0.183 0.000 1.037 76 D HN 0.604 nan 8.370 nan 0.000 0.520 77 R N 1.880 122.464 120.500 0.139 0.000 2.193 77 R HA -0.113 4.215 4.340 -0.019 0.000 0.229 77 R C 1.012 177.340 176.300 0.047 0.000 1.110 77 R CA 1.700 57.885 56.100 0.142 0.000 0.988 77 R CB -0.032 30.349 30.300 0.135 0.000 0.871 77 R HN 0.340 nan 8.270 nan 0.000 0.458 78 T N -0.479 114.099 114.554 0.041 0.000 2.788 78 T HA -0.137 4.202 4.350 -0.019 0.000 0.268 78 T C 1.784 176.473 174.700 -0.018 0.000 1.044 78 T CA 1.764 63.873 62.100 0.015 0.000 1.139 78 T CB -0.519 68.367 68.868 0.029 0.000 0.867 78 T HN 0.691 nan 8.240 nan 0.000 0.454 79 N N 0.787 119.470 118.700 -0.028 0.000 2.236 79 N HA 0.218 4.947 4.740 -0.019 0.000 0.196 79 N C 1.042 176.440 175.510 -0.186 0.000 1.114 79 N CA 0.755 53.759 53.050 -0.076 0.000 0.859 79 N CB -0.430 38.032 38.487 -0.041 0.000 0.982 79 N HN 0.550 nan 8.380 nan 0.000 0.493 80 T N -2.626 111.783 114.554 -0.241 0.000 3.795 80 T HA -0.187 4.152 4.350 -0.019 0.000 0.370 80 T C -0.102 174.207 174.700 -0.651 0.000 0.761 80 T CA 1.089 62.782 62.100 -0.679 0.000 1.923 80 T CB -2.833 65.503 68.868 -0.886 0.000 1.795 80 T HN 0.439 nan 8.240 nan 0.000 0.762 81 T N 2.169 116.630 114.554 -0.155 0.000 2.770 81 T HA 0.644 4.983 4.350 -0.019 0.000 0.283 81 T C -0.131 174.504 174.700 -0.108 0.000 0.988 81 T CA -0.817 61.162 62.100 -0.201 0.000 0.957 81 T CB 1.432 70.059 68.868 -0.402 0.000 0.930 81 T HN 0.586 nan 8.240 nan 0.000 0.443 82 L N 4.637 125.809 121.223 -0.085 0.000 2.307 82 L HA 0.609 4.937 4.340 -0.019 0.000 0.282 82 L C -1.614 175.011 176.870 -0.408 0.000 1.051 82 L CA -0.467 54.289 54.840 -0.140 0.000 0.804 82 L CB 0.438 42.474 42.059 -0.038 0.000 1.197 82 L HN 0.578 nan 8.230 nan 0.000 0.431 83 Y N 5.360 125.547 120.300 -0.187 0.000 2.341 83 Y HA 0.570 5.108 4.550 -0.020 0.000 0.338 83 Y C -0.273 175.573 175.900 -0.089 0.000 0.965 83 Y CA -0.525 57.377 58.100 -0.330 0.000 1.108 83 Y CB 1.516 39.521 38.460 -0.757 0.000 1.180 83 Y HN 0.415 nan 8.280 nan 0.000 0.458 84 I N 4.323 124.982 120.570 0.149 0.000 2.354 84 I HA 0.273 4.431 4.170 -0.019 0.000 0.286 84 I C -0.767 175.466 176.117 0.192 0.000 1.007 84 I CA -0.843 60.601 61.300 0.239 0.000 1.167 84 I CB 1.081 39.327 38.000 0.409 0.000 1.320 84 I HN 0.284 nan 8.210 nan 0.000 0.458 85 V N 7.477 127.458 119.914 0.113 0.000 2.455 85 V HA 0.296 4.405 4.120 -0.019 0.000 0.273 85 V C 0.488 176.601 176.094 0.033 0.000 1.045 85 V CA 0.037 62.348 62.300 0.019 0.000 0.976 85 V CB 0.632 32.379 31.823 -0.127 0.000 0.993 85 V HN 0.600 nan 8.190 nan 0.000 0.475 86 M N 2.805 122.433 119.600 0.047 0.000 2.761 86 M HA 0.476 4.944 4.480 -0.019 0.000 0.305 86 M C -0.011 176.343 176.300 0.090 0.000 1.235 86 M CA -0.795 54.577 55.300 0.119 0.000 0.850 86 M CB 1.681 34.310 32.600 0.047 0.000 1.744 86 M HN 0.727 nan 8.290 nan 0.000 0.480 87 E N 1.122 121.445 120.200 0.206 0.000 2.414 87 E HA -0.045 4.294 4.350 -0.019 0.000 0.263 87 E C -1.613 175.012 176.600 0.042 0.000 1.000 87 E CA 0.042 56.531 56.400 0.149 0.000 0.914 87 E CB 0.594 30.434 29.700 0.234 0.000 0.948 87 E HN 0.472 nan 8.360 nan 0.000 0.444 88 Y N 4.946 125.196 120.300 -0.083 0.000 2.365 88 Y HA 0.245 4.783 4.550 -0.019 0.000 0.340 88 Y C -0.933 174.949 175.900 -0.030 0.000 1.016 88 Y CA -1.064 56.982 58.100 -0.091 0.000 1.196 88 Y CB 0.568 38.964 38.460 -0.107 0.000 1.167 88 Y HN 0.466 nan 8.280 nan 0.000 0.509 89 C N 7.691 126.601 119.300 -0.649 0.000 2.225 89 C HA 0.172 4.621 4.460 -0.019 0.000 0.323 89 C C 1.591 176.149 174.990 -0.720 0.000 1.164 89 C CA -0.663 58.059 59.018 -0.493 0.000 1.565 89 C CB -0.468 27.175 27.740 -0.162 0.000 2.124 89 C HN 1.022 nan 8.230 nan 0.000 0.461 90 E N 2.191 121.983 120.200 -0.680 0.000 2.204 90 E HA -0.109 4.230 4.350 -0.019 0.000 0.194 90 E C 1.917 178.452 176.600 -0.109 0.000 0.989 90 E CA 1.393 57.519 56.400 -0.458 0.000 0.824 90 E CB 0.069 29.709 29.700 -0.099 0.000 0.756 90 E HN 0.912 nan 8.360 nan 0.000 0.477 91 G N 0.275 109.047 108.800 -0.048 0.000 2.920 91 G HA2 0.284 4.232 3.960 -0.019 0.000 0.208 91 G HA3 0.284 4.232 3.960 -0.019 0.000 0.208 91 G C 0.757 175.695 174.900 0.063 0.000 1.159 91 G CA 0.330 45.448 45.100 0.030 0.000 0.784 91 G HN 0.599 nan 8.290 nan 0.000 0.535 92 G N 0.546 109.400 108.800 0.091 0.000 2.642 92 G HA2 -0.146 3.802 3.960 -0.019 0.000 0.231 92 G HA3 -0.146 3.802 3.960 -0.019 0.000 0.231 92 G C -0.374 174.617 174.900 0.151 0.000 1.338 92 G CA -0.046 45.152 45.100 0.164 0.000 0.883 92 G HN 0.727 nan 8.290 nan 0.000 0.570 93 D N -0.486 119.900 120.400 -0.023 0.000 2.326 93 D HA 0.460 5.089 4.640 -0.019 0.000 0.251 93 D C 1.705 177.914 176.300 -0.151 0.000 1.023 93 D CA -0.706 53.086 54.000 -0.347 0.000 0.966 93 D CB 1.431 41.917 40.800 -0.524 0.000 1.156 93 D HN 0.388 nan 8.370 nan 0.000 0.494 94 L N 0.444 121.570 121.223 -0.163 0.000 2.217 94 L HA -0.095 4.234 4.340 -0.019 0.000 0.211 94 L C 2.660 179.516 176.870 -0.023 0.000 1.107 94 L CA 1.065 55.888 54.840 -0.029 0.000 0.783 94 L CB -0.469 41.584 42.059 -0.011 0.000 0.919 94 L HN 0.590 nan 8.230 nan 0.000 0.442 95 A N -0.020 122.760 122.820 -0.067 0.000 1.873 95 A HA -0.256 4.052 4.320 -0.019 0.000 0.218 95 A C 2.510 180.080 177.584 -0.022 0.000 1.193 95 A CA 2.413 54.424 52.037 -0.044 0.000 0.629 95 A CB -0.764 18.201 19.000 -0.058 0.000 0.826 95 A HN 0.388 nan 8.150 nan 0.000 0.447 96 S N -0.625 115.062 115.700 -0.022 0.000 2.370 96 S HA -0.140 4.319 4.470 -0.019 0.000 0.226 96 S C 1.860 176.458 174.600 -0.003 0.000 1.033 96 S CA 1.396 59.593 58.200 -0.006 0.000 1.011 96 S CB -0.531 62.672 63.200 0.006 0.000 0.852 96 S HN 0.343 nan 8.310 nan 0.000 0.457 97 V N 1.858 121.774 119.914 0.002 0.000 2.407 97 V HA -0.163 3.945 4.120 -0.019 0.000 0.248 97 V C 1.974 178.075 176.094 0.011 0.000 1.055 97 V CA 1.535 63.836 62.300 0.001 0.000 1.049 97 V CB -0.591 31.252 31.823 0.033 0.000 0.662 97 V HN 0.468 nan 8.190 nan 0.000 0.455 98 I N -0.579 120.006 120.570 0.025 0.000 2.353 98 I HA -0.166 3.992 4.170 -0.019 0.000 0.248 98 I C 2.472 178.595 176.117 0.010 0.000 1.119 98 I CA 1.417 62.735 61.300 0.029 0.000 1.417 98 I CB -0.525 37.491 38.000 0.026 0.000 1.078 98 I HN 0.274 nan 8.210 nan 0.000 0.421 99 T N 0.565 115.119 114.554 -0.000 0.000 2.746 99 T HA -0.220 4.118 4.350 -0.019 0.000 0.267 99 T C 1.947 176.641 174.700 -0.010 0.000 1.039 99 T CA 1.375 63.471 62.100 -0.006 0.000 1.142 99 T CB -0.140 68.725 68.868 -0.006 0.000 0.866 99 T HN 0.278 nan 8.240 nan 0.000 0.444 100 K N 0.514 120.907 120.400 -0.012 0.000 2.097 100 K HA -0.052 4.256 4.320 -0.019 0.000 0.205 100 K C 2.482 179.065 176.600 -0.028 0.000 1.050 100 K CA 1.287 57.562 56.287 -0.021 0.000 0.938 100 K CB -0.458 32.026 32.500 -0.026 0.000 0.718 100 K HN 0.349 nan 8.250 nan 0.000 0.442 101 G N -0.146 108.642 108.800 -0.019 0.000 2.408 101 G HA2 -0.199 3.749 3.960 -0.019 0.000 0.217 101 G HA3 -0.199 3.749 3.960 -0.019 0.000 0.217 101 G C 1.353 176.226 174.900 -0.045 0.000 1.150 101 G CA 1.254 46.342 45.100 -0.020 0.000 0.776 101 G HN 0.323 nan 8.290 nan 0.000 0.542 102 T N 1.040 115.576 114.554 -0.029 0.000 2.732 102 T HA 0.047 4.386 4.350 -0.019 0.000 0.261 102 T C 2.849 177.521 174.700 -0.047 0.000 1.040 102 T CA 2.255 64.332 62.100 -0.040 0.000 1.145 102 T CB -0.359 68.499 68.868 -0.017 0.000 0.866 102 T HN 0.521 nan 8.240 nan 0.000 0.427 103 K N 1.820 122.199 120.400 -0.034 0.000 2.020 103 K HA -0.148 4.160 4.320 -0.019 0.000 0.212 103 K C 1.909 178.483 176.600 -0.043 0.000 1.050 103 K CA 1.982 58.250 56.287 -0.032 0.000 0.929 103 K CB -1.124 31.362 32.500 -0.023 0.000 0.714 103 K HN 0.624 nan 8.250 nan 0.000 0.443 104 E N -1.457 118.714 120.200 -0.049 0.000 2.502 104 E HA 0.151 4.490 4.350 -0.019 0.000 0.194 104 E C 0.935 177.487 176.600 -0.079 0.000 1.062 104 E CA 0.443 56.810 56.400 -0.056 0.000 0.867 104 E CB -0.002 29.668 29.700 -0.050 0.000 0.888 104 E HN 0.554 nan 8.360 nan 0.000 0.510 105 R N 1.144 121.582 120.500 -0.103 0.000 3.651 105 R HA -0.233 4.095 4.340 -0.019 0.000 0.292 105 R C -0.009 176.158 176.300 -0.222 0.000 1.161 105 R CA 1.661 57.668 56.100 -0.156 0.000 0.787 105 R CB -3.257 26.973 30.300 -0.118 0.000 1.249 105 R HN 0.419 nan 8.270 nan 0.000 0.476 106 Q N -0.801 118.877 119.800 -0.203 0.000 2.356 106 Q HA 0.697 5.026 4.340 -0.019 0.000 0.270 106 Q C -0.861 175.052 176.000 -0.143 0.000 1.058 106 Q CA -0.926 54.769 55.803 -0.180 0.000 0.802 106 Q CB 1.591 30.278 28.738 -0.084 0.000 1.303 106 Q HN 0.568 nan 8.270 nan 0.000 0.444 107 Y N 1.599 121.900 120.300 0.001 0.000 2.307 107 Y HA 0.200 4.739 4.550 -0.019 0.000 0.324 107 Y C 0.272 176.210 175.900 0.062 0.000 1.238 107 Y CA -1.129 56.999 58.100 0.045 0.000 1.280 107 Y CB 0.911 39.392 38.460 0.034 0.000 1.248 107 Y HN 0.395 nan 8.280 nan 0.000 0.508 108 L N 2.531 123.958 121.223 0.341 0.000 2.426 108 L HA 0.016 4.345 4.340 -0.019 0.000 0.271 108 L C 0.258 177.309 176.870 0.301 0.000 1.169 108 L CA 0.012 55.001 54.840 0.249 0.000 0.836 108 L CB 0.056 42.295 42.059 0.300 0.000 1.112 108 L HN 0.680 nan 8.230 nan 0.000 0.465 109 D N 1.660 122.187 120.400 0.211 0.000 2.472 109 D HA -0.107 4.521 4.640 -0.019 0.000 0.237 109 D C 1.073 177.557 176.300 0.308 0.000 1.141 109 D CA 0.303 54.425 54.000 0.205 0.000 0.875 109 D CB 0.888 41.784 40.800 0.160 0.000 1.192 109 D HN 0.660 nan 8.370 nan 0.000 0.450 110 E N 2.251 122.613 120.200 0.269 0.000 2.118 110 E HA -0.220 4.118 4.350 -0.019 0.000 0.195 110 E C 1.208 177.913 176.600 0.175 0.000 0.992 110 E CA 1.051 57.615 56.400 0.273 0.000 0.804 110 E CB 0.218 30.052 29.700 0.223 0.000 0.741 110 E HN 0.439 nan 8.360 nan 0.000 0.458 111 E N -0.005 120.321 120.200 0.210 0.000 2.085 111 E HA -0.205 4.133 4.350 -0.019 0.000 0.194 111 E C 1.812 178.556 176.600 0.240 0.000 0.994 111 E CA 0.920 57.474 56.400 0.258 0.000 0.801 111 E CB -0.383 29.491 29.700 0.290 0.000 0.743 111 E HN 0.357 nan 8.360 nan 0.000 0.453 112 F N 1.373 121.379 119.950 0.093 0.000 2.102 112 F HA -0.193 4.323 4.527 -0.018 0.000 0.298 112 F C 2.275 178.077 175.800 0.003 0.000 1.105 112 F CA 0.977 59.013 58.000 0.059 0.000 1.239 112 F CB -0.423 38.611 39.000 0.058 0.000 0.991 112 F HN -0.214 nan 8.300 nan 0.000 0.474 113 V N 0.920 120.789 119.914 -0.075 0.000 2.392 113 V HA -0.318 3.790 4.120 -0.019 0.000 0.249 113 V C 2.515 178.434 176.094 -0.293 0.000 1.059 113 V CA 1.960 64.111 62.300 -0.248 0.000 1.051 113 V CB -0.859 30.855 31.823 -0.182 0.000 0.658 113 V HN 0.390 nan 8.190 nan 0.000 0.455 114 L N -0.836 120.235 121.223 -0.255 0.000 2.109 114 L HA -0.109 4.219 4.340 -0.019 0.000 0.207 114 L C 2.804 179.431 176.870 -0.405 0.000 1.086 114 L CA 1.362 55.952 54.840 -0.417 0.000 0.760 114 L CB -0.571 41.067 42.059 -0.701 0.000 0.910 114 L HN 0.232 nan 8.230 nan 0.000 0.437 115 R N -0.321 120.035 120.500 -0.241 0.000 2.073 115 R HA -0.134 4.194 4.340 -0.019 0.000 0.234 115 R C 2.255 178.415 176.300 -0.233 0.000 1.134 115 R CA 1.478 57.490 56.100 -0.147 0.000 0.952 115 R CB -0.618 29.665 30.300 -0.028 0.000 0.850 115 R HN 0.189 nan 8.270 nan 0.000 0.433 116 V N 1.660 121.348 119.914 -0.376 0.000 2.295 116 V HA -0.313 3.795 4.120 -0.019 0.000 0.246 116 V C 2.459 178.413 176.094 -0.232 0.000 1.049 116 V CA 2.059 64.162 62.300 -0.328 0.000 1.024 116 V CB -0.511 31.046 31.823 -0.442 0.000 0.648 116 V HN 0.371 nan 8.190 nan 0.000 0.447 117 M N 0.061 119.510 119.600 -0.253 0.000 2.073 117 M HA -0.231 4.238 4.480 -0.019 0.000 0.258 117 M C 2.200 178.390 176.300 -0.183 0.000 1.070 117 M CA 2.647 57.823 55.300 -0.208 0.000 1.103 117 M CB -0.446 32.020 32.600 -0.224 0.000 1.321 117 M HN 0.411 nan 8.290 nan 0.000 0.405 118 T N 0.542 114.962 114.554 -0.223 0.000 2.643 118 T HA -0.184 4.154 4.350 -0.019 0.000 0.264 118 T C 1.736 176.323 174.700 -0.188 0.000 1.045 118 T CA 1.911 63.862 62.100 -0.248 0.000 1.155 118 T CB -0.362 68.282 68.868 -0.373 0.000 0.863 118 T HN 0.564 nan 8.240 nan 0.000 0.420 119 Q N 0.281 119.994 119.800 -0.144 0.000 2.172 119 Q HA 0.125 4.454 4.340 -0.019 0.000 0.200 119 Q C 2.410 178.400 176.000 -0.016 0.000 0.964 119 Q CA 0.775 56.554 55.803 -0.039 0.000 0.855 119 Q CB -0.251 28.492 28.738 0.008 0.000 0.918 119 Q HN 0.440 nan 8.270 nan 0.000 0.444 120 L N 0.049 121.237 121.223 -0.058 0.000 2.156 120 L HA -0.130 4.199 4.340 -0.019 0.000 0.208 120 L C 2.208 179.039 176.870 -0.065 0.000 1.095 120 L CA 1.022 55.830 54.840 -0.054 0.000 0.770 120 L CB -0.349 41.672 42.059 -0.064 0.000 0.914 120 L HN 0.260 nan 8.230 nan 0.000 0.439 121 T N 0.272 114.785 114.554 -0.069 0.000 2.746 121 T HA -0.155 4.183 4.350 -0.019 0.000 0.267 121 T C 1.964 176.636 174.700 -0.047 0.000 1.039 121 T CA 1.107 63.174 62.100 -0.056 0.000 1.142 121 T CB -0.181 68.659 68.868 -0.047 0.000 0.866 121 T HN 0.179 nan 8.240 nan 0.000 0.444 122 L N 0.795 122.008 121.223 -0.016 0.000 2.046 122 L HA -0.104 4.224 4.340 -0.019 0.000 0.208 122 L C 3.041 179.835 176.870 -0.127 0.000 1.077 122 L CA 1.210 56.073 54.840 0.038 0.000 0.747 122 L CB -0.692 41.478 42.059 0.184 0.000 0.896 122 L HN 0.236 nan 8.230 nan 0.000 0.432 123 A N 0.124 122.846 122.820 -0.164 0.000 1.883 123 A HA -0.212 4.097 4.320 -0.019 0.000 0.217 123 A C 2.273 179.677 177.584 -0.299 0.000 1.186 123 A CA 1.660 53.506 52.037 -0.319 0.000 0.624 123 A CB -0.767 18.153 19.000 -0.132 0.000 0.822 123 A HN 0.353 nan 8.150 nan 0.000 0.444 124 L N -0.769 120.314 121.223 -0.235 0.000 1.994 124 L HA -0.230 4.098 4.340 -0.019 0.000 0.208 124 L C 2.673 179.279 176.870 -0.440 0.000 1.071 124 L CA 2.055 56.676 54.840 -0.365 0.000 0.745 124 L CB -0.490 41.399 42.059 -0.284 0.000 0.892 124 L HN 0.502 nan 8.230 nan 0.000 0.431 125 K N 0.263 120.544 120.400 -0.198 0.000 2.059 125 K HA -0.317 3.992 4.320 -0.019 0.000 0.212 125 K C 2.032 178.590 176.600 -0.069 0.000 1.050 125 K CA 2.257 58.513 56.287 -0.052 0.000 0.927 125 K CB -0.041 32.471 32.500 0.019 0.000 0.714 125 K HN 0.140 nan 8.250 nan 0.000 0.447 126 E N 0.415 120.518 120.200 -0.162 0.000 2.077 126 E HA -0.161 4.178 4.350 -0.019 0.000 0.193 126 E C 1.867 178.400 176.600 -0.111 0.000 0.989 126 E CA 1.808 58.119 56.400 -0.148 0.000 0.800 126 E CB -0.426 29.057 29.700 -0.362 0.000 0.746 126 E HN 0.423 nan 8.360 nan 0.000 0.452 127 C N 0.113 119.307 119.300 -0.177 0.000 2.429 127 C HA -0.095 4.353 4.460 -0.019 0.000 0.277 127 C C 2.423 177.423 174.990 0.016 0.000 1.262 127 C CA 1.244 60.196 59.018 -0.109 0.000 1.733 127 C CB -1.428 26.218 27.740 -0.156 0.000 2.010 127 C HN 0.578 nan 8.230 nan 0.000 0.483 128 H N -0.460 118.633 119.070 0.039 0.000 2.357 128 H HA -0.107 4.435 4.556 -0.023 0.000 0.301 128 H C 2.592 177.958 175.328 0.064 0.000 1.082 128 H CA 0.982 57.084 56.048 0.089 0.000 1.342 128 H CB -0.116 29.691 29.762 0.075 0.000 1.389 128 H HN 0.336 nan 8.280 nan 0.000 0.511 129 R N 1.028 121.618 120.500 0.149 0.000 2.139 129 R HA -0.094 4.234 4.340 -0.019 0.000 0.243 129 R C 1.483 177.815 176.300 0.053 0.000 1.145 129 R CA 1.187 57.338 56.100 0.086 0.000 0.976 129 R CB 0.055 30.389 30.300 0.057 0.000 0.866 129 R HN 0.326 nan 8.270 nan 0.000 0.449 130 R N -0.292 120.232 120.500 0.039 0.000 2.334 130 R HA 0.163 4.491 4.340 -0.019 0.000 0.220 130 R C 0.221 176.513 176.300 -0.013 0.000 0.917 130 R CA -0.204 55.899 56.100 0.006 0.000 1.073 130 R CB 0.687 30.982 30.300 -0.009 0.000 1.056 130 R HN 0.013 nan 8.270 nan 0.000 0.506 139 H N 4.190 123.261 119.070 0.001 0.000 2.742 139 H HA 0.424 4.971 4.556 -0.015 0.000 0.302 139 H C 0.831 176.183 175.328 0.039 0.000 1.069 139 H CA 0.147 56.207 56.048 0.020 0.000 1.446 139 H CB 0.844 30.604 29.762 -0.004 0.000 1.462 139 H HN 0.660 nan 8.280 nan 0.000 0.499 140 R N 2.388 122.982 120.500 0.156 0.000 2.711 140 R HA 0.062 4.390 4.340 -0.019 0.000 0.350 140 R C -0.303 176.072 176.300 0.124 0.000 1.146 140 R CA -0.660 55.509 56.100 0.115 0.000 1.190 140 R CB -0.569 29.778 30.300 0.078 0.000 1.312 140 R HN 0.562 nan 8.270 nan 0.000 0.635 141 D N 0.712 121.194 120.400 0.136 0.000 2.358 141 D HA 0.112 4.740 4.640 -0.019 0.000 0.258 141 D C 0.191 176.555 176.300 0.106 0.000 1.223 141 D CA -0.501 53.572 54.000 0.120 0.000 0.886 141 D CB 1.143 42.005 40.800 0.104 0.000 1.120 141 D HN 0.173 nan 8.370 nan 0.000 0.482 142 L N 4.033 125.337 121.223 0.135 0.000 2.783 142 L HA 0.122 4.450 4.340 -0.019 0.000 0.236 142 L C 0.737 177.689 176.870 0.136 0.000 1.225 142 L CA -0.123 54.805 54.840 0.148 0.000 1.026 142 L CB -0.757 41.413 42.059 0.186 0.000 1.314 142 L HN 0.384 nan 8.230 nan 0.000 0.489 143 K N -1.318 119.063 120.400 -0.032 0.000 2.414 143 K HA 0.129 4.438 4.320 -0.019 0.000 0.272 143 K C -1.799 174.751 176.600 -0.083 0.000 0.993 143 K CA -1.145 55.017 56.287 -0.208 0.000 0.964 143 K CB -0.001 32.356 32.500 -0.238 0.000 0.925 143 K HN -0.186 nan 8.250 nan 0.000 0.487 144 P HA -0.262 nan 4.420 nan 0.000 0.217 144 P C 1.016 178.230 177.300 -0.144 0.000 1.148 144 P CA 1.899 64.963 63.100 -0.061 0.000 0.828 144 P CB -0.052 31.627 31.700 -0.035 0.000 0.783 145 A N -0.676 122.061 122.820 -0.138 0.000 2.019 145 A HA -0.165 4.144 4.320 -0.019 0.000 0.219 145 A C 1.856 179.280 177.584 -0.268 0.000 1.164 145 A CA 1.540 53.473 52.037 -0.174 0.000 0.644 145 A CB -1.139 17.819 19.000 -0.070 0.000 0.805 145 A HN 0.138 nan 8.150 nan 0.000 0.449 146 N N -0.528 118.080 118.700 -0.154 0.000 2.314 146 N HA 0.156 4.884 4.740 -0.019 0.000 0.200 146 N C -0.711 174.746 175.510 -0.088 0.000 1.135 146 N CA 0.313 53.342 53.050 -0.035 0.000 0.835 146 N CB 0.588 39.121 38.487 0.077 0.000 0.989 146 N HN 0.186 nan 8.380 nan 0.000 0.478 147 V N 1.425 121.129 119.914 -0.350 0.000 2.444 147 V HA 0.465 4.574 4.120 -0.019 0.000 0.294 147 V C -0.598 175.264 176.094 -0.387 0.000 1.022 147 V CA -0.741 61.443 62.300 -0.192 0.000 0.850 147 V CB 1.097 32.874 31.823 -0.077 0.000 0.992 147 V HN -0.118 nan 8.190 nan 0.000 0.426 148 F N 4.189 124.171 119.950 0.054 0.000 2.575 148 F HA 0.757 5.272 4.527 -0.020 0.000 0.330 148 F C -0.089 175.744 175.800 0.054 0.000 1.056 148 F CA -0.985 57.042 58.000 0.046 0.000 0.964 148 F CB 1.693 40.709 39.000 0.026 0.000 1.258 148 F HN 0.167 nan 8.300 nan 0.000 0.484 149 L N 1.651 123.019 121.223 0.243 0.000 2.362 149 L HA 0.430 4.759 4.340 -0.019 0.000 0.275 149 L C -0.705 176.226 176.870 0.101 0.000 0.998 149 L CA -1.029 53.910 54.840 0.166 0.000 0.820 149 L CB 1.679 43.839 42.059 0.168 0.000 1.270 149 L HN 0.618 nan 8.230 nan 0.000 0.415 150 D N 1.614 122.062 120.400 0.081 0.000 2.469 150 D HA 0.143 4.771 4.640 -0.019 0.000 0.278 150 D C 1.013 177.333 176.300 0.032 0.000 1.231 150 D CA -0.415 53.602 54.000 0.029 0.000 1.075 150 D CB 0.860 41.697 40.800 0.062 0.000 1.121 150 D HN 0.520 nan 8.370 nan 0.000 0.571 151 G N -1.508 107.311 108.800 0.032 0.000 3.314 151 G HA2 0.066 4.014 3.960 -0.019 0.000 0.238 151 G HA3 0.066 4.014 3.960 -0.019 0.000 0.238 151 G C 0.515 175.442 174.900 0.044 0.000 1.184 151 G CA -0.280 44.846 45.100 0.043 0.000 0.806 151 G HN 0.364 nan 8.290 nan 0.000 0.536 152 K N -0.279 120.145 120.400 0.039 0.000 2.619 152 K HA 0.226 4.534 4.320 -0.019 0.000 0.201 152 K C 0.708 177.337 176.600 0.048 0.000 1.090 152 K CA -0.265 56.039 56.287 0.029 0.000 1.063 152 K CB 0.570 33.071 32.500 0.001 0.000 0.810 152 K HN 0.170 nan 8.250 nan 0.000 0.506 153 Q N -0.237 119.610 119.800 0.080 0.000 2.465 153 Q HA -0.179 4.150 4.340 -0.019 0.000 0.248 153 Q C -0.800 175.276 176.000 0.127 0.000 0.819 153 Q CA 0.435 56.316 55.803 0.130 0.000 1.219 153 Q CB -1.400 27.421 28.738 0.139 0.000 1.472 153 Q HN 0.339 nan 8.270 nan 0.000 0.630 154 N N 0.501 119.249 118.700 0.080 0.000 2.498 154 N HA 0.427 5.156 4.740 -0.019 0.000 0.287 154 N C -0.360 175.217 175.510 0.112 0.000 1.097 154 N CA -0.195 52.900 53.050 0.075 0.000 0.973 154 N CB 1.655 40.121 38.487 -0.034 0.000 1.153 154 N HN -0.092 nan 8.380 nan 0.000 0.472 155 V N 2.265 122.245 119.914 0.109 0.000 2.459 155 V HA 0.392 4.500 4.120 -0.019 0.000 0.295 155 V C -0.046 176.124 176.094 0.128 0.000 1.029 155 V CA -0.662 61.697 62.300 0.099 0.000 0.874 155 V CB 1.437 33.271 31.823 0.018 0.000 0.985 155 V HN 0.497 nan 8.190 nan 0.000 0.438 156 K N 4.327 124.825 120.400 0.164 0.000 2.443 156 K HA 0.544 4.853 4.320 -0.019 0.000 0.252 156 K C -1.268 175.461 176.600 0.215 0.000 0.933 156 K CA -1.013 55.385 56.287 0.186 0.000 0.792 156 K CB 2.882 35.500 32.500 0.197 0.000 1.185 156 K HN 0.452 nan 8.250 nan 0.000 0.425 157 L N 1.626 122.945 121.223 0.160 0.000 2.360 157 L HA 0.327 4.655 4.340 -0.019 0.000 0.276 157 L C 0.311 177.321 176.870 0.235 0.000 1.121 157 L CA 0.753 55.693 54.840 0.167 0.000 0.845 157 L CB 0.606 42.715 42.059 0.083 0.000 1.143 157 L HN 0.862 nan 8.230 nan 0.000 0.452 158 G N 3.754 112.765 108.800 0.352 0.000 4.876 158 G HA2 0.145 4.094 3.960 -0.019 0.000 0.304 158 G HA3 0.145 4.094 3.960 -0.019 0.000 0.304 158 G C -0.916 174.216 174.900 0.386 0.000 1.396 158 G CA -0.391 44.938 45.100 0.382 0.000 0.978 158 G HN 0.597 nan 8.290 nan 0.000 0.565 159 D N 0.805 121.367 120.400 0.270 0.000 2.365 159 D HA 0.139 4.768 4.640 -0.019 0.000 0.237 159 D C -0.391 176.048 176.300 0.232 0.000 1.190 159 D CA -0.872 53.266 54.000 0.230 0.000 0.867 159 D CB 0.458 41.361 40.800 0.171 0.000 1.050 159 D HN 0.080 nan 8.370 nan 0.000 0.491 160 F N 3.424 123.408 119.950 0.056 0.000 2.894 160 F HA 0.347 4.864 4.527 -0.017 0.000 0.310 160 F C 1.715 177.416 175.800 -0.164 0.000 1.204 160 F CA -0.561 57.434 58.000 -0.009 0.000 1.290 160 F CB 0.125 39.143 39.000 0.030 0.000 1.317 160 F HN 0.530 nan 8.300 nan 0.000 0.545 161 G N 0.872 109.441 108.800 -0.386 0.000 2.507 161 G HA2 -0.306 3.643 3.960 -0.019 0.000 0.221 161 G HA3 -0.306 3.643 3.960 -0.019 0.000 0.221 161 G C 1.857 176.227 174.900 -0.884 0.000 1.119 161 G CA 1.023 45.575 45.100 -0.914 0.000 0.751 161 G HN 0.551 nan 8.290 nan 0.000 0.574 162 L N 0.591 121.372 121.223 -0.737 0.000 2.077 162 L HA -0.355 3.974 4.340 -0.019 0.000 0.231 162 L C 3.296 179.902 176.870 -0.441 0.000 1.100 162 L CA 1.916 56.426 54.840 -0.549 0.000 0.819 162 L CB -0.411 41.112 42.059 -0.892 0.000 0.913 162 L HN 0.338 nan 8.230 nan 0.000 0.446 163 A N -0.946 121.599 122.820 -0.459 0.000 2.121 163 A HA -0.159 4.149 4.320 -0.019 0.000 0.218 163 A C 2.182 179.214 177.584 -0.920 0.000 1.154 163 A CA 1.152 52.907 52.037 -0.470 0.000 0.679 163 A CB -0.497 18.362 19.000 -0.236 0.000 0.795 163 A HN 0.408 nan 8.150 nan 0.000 0.458 164 R N -0.612 119.403 120.500 -0.808 0.000 2.117 164 R HA -0.143 4.185 4.340 -0.019 0.000 0.243 164 R C 1.959 178.139 176.300 -0.201 0.000 1.143 164 R CA 1.678 57.454 56.100 -0.541 0.000 0.968 164 R CB -0.601 29.586 30.300 -0.187 0.000 0.863 164 R HN 0.655 nan 8.270 nan 0.000 0.444 165 I N 1.429 121.898 120.570 -0.168 0.000 2.756 165 I HA -0.207 3.951 4.170 -0.019 0.000 0.262 165 I C 1.662 177.680 176.117 -0.165 0.000 1.225 165 I CA 0.897 62.161 61.300 -0.060 0.000 1.472 165 I CB 0.126 38.118 38.000 -0.014 0.000 1.094 165 I HN 0.154 nan 8.210 nan 0.000 0.454 166 L N 0.110 121.253 121.223 -0.133 0.000 2.044 166 L HA -0.054 4.274 4.340 -0.019 0.000 0.205 166 L C 0.810 177.602 176.870 -0.129 0.000 1.075 166 L CA 0.867 55.664 54.840 -0.072 0.000 0.747 166 L CB -0.835 41.247 42.059 0.039 0.000 0.903 166 L HN 0.271 nan 8.230 nan 0.000 0.435 167 N N -0.935 117.762 118.700 -0.004 0.000 2.483 167 N HA 0.167 4.896 4.740 -0.019 0.000 0.267 167 N C 0.305 175.815 175.510 0.000 0.000 0.998 167 N CA -0.347 52.678 53.050 -0.041 0.000 0.918 167 N CB 0.859 39.378 38.487 0.053 0.000 1.215 167 N HN 0.090 nan 8.380 nan 0.000 0.500 168 H N 0.785 119.941 119.070 0.143 0.000 2.502 168 H HA 0.074 4.618 4.556 -0.020 0.000 0.283 168 H C 0.442 175.869 175.328 0.165 0.000 1.015 168 H CA 0.753 56.885 56.048 0.141 0.000 1.298 168 H CB 0.605 30.415 29.762 0.080 0.000 1.411 168 H HN 0.538 nan 8.280 nan 0.000 0.556 169 D N -0.287 120.244 120.400 0.218 0.000 2.097 169 D HA -0.139 4.489 4.640 -0.019 0.000 0.197 169 D C 2.289 178.712 176.300 0.204 0.000 0.984 169 D CA 1.480 55.601 54.000 0.202 0.000 0.826 169 D CB -0.487 40.385 40.800 0.120 0.000 0.973 169 D HN 0.227 nan 8.370 nan 0.000 0.460 170 T N -0.996 113.620 114.554 0.105 0.000 2.821 170 T HA -0.117 4.221 4.350 -0.019 0.000 0.267 170 T C 2.005 176.747 174.700 0.071 0.000 1.046 170 T CA 1.593 63.694 62.100 0.002 0.000 1.139 170 T CB -0.281 68.459 68.868 -0.213 0.000 0.871 170 T HN -0.007 nan 8.240 nan 0.000 0.454 171 S N -0.254 115.579 115.700 0.222 0.000 2.402 171 S HA -0.032 4.426 4.470 -0.019 0.000 0.229 171 S C 1.636 176.389 174.600 0.254 0.000 1.021 171 S CA 1.046 59.429 58.200 0.305 0.000 0.974 171 S CB -0.574 62.837 63.200 0.352 0.000 0.800 171 S HN 0.639 nan 8.310 nan 0.000 0.484 172 F N 2.281 122.313 119.950 0.137 0.000 2.163 172 F HA 0.216 4.731 4.527 -0.020 0.000 0.297 172 F C 2.192 178.077 175.800 0.142 0.000 1.094 172 F CA 1.091 59.161 58.000 0.117 0.000 1.290 172 F CB -0.947 38.098 39.000 0.076 0.000 1.017 172 F HN 0.218 nan 8.300 nan 0.000 0.483 173 A N 0.780 123.517 122.820 -0.137 0.000 1.933 173 A HA -0.126 4.182 4.320 -0.019 0.000 0.218 173 A C 2.326 179.833 177.584 -0.129 0.000 1.175 173 A CA 2.494 54.410 52.037 -0.200 0.000 0.628 173 A CB -1.385 17.609 19.000 -0.010 0.000 0.814 173 A HN 0.456 nan 8.150 nan 0.000 0.444 174 K N -0.546 119.827 120.400 -0.046 0.000 2.097 174 K HA 0.257 4.566 4.320 -0.019 0.000 0.205 174 K C 2.308 178.894 176.600 -0.023 0.000 1.050 174 K CA 1.777 58.055 56.287 -0.015 0.000 0.938 174 K CB -1.242 31.288 32.500 0.049 0.000 0.718 174 K HN 0.865 nan 8.250 nan 0.000 0.442 175 A N -0.658 122.154 122.820 -0.014 0.000 1.968 175 A HA 0.226 4.534 4.320 -0.019 0.000 0.217 175 A C 2.126 179.698 177.584 -0.020 0.000 1.169 175 A CA 1.481 53.522 52.037 0.008 0.000 0.638 175 A CB -0.343 18.703 19.000 0.077 0.000 0.812 175 A HN 0.609 nan 8.150 nan 0.000 0.446 176 F N -0.101 119.661 119.950 -0.313 0.000 2.317 176 F HA 0.061 4.576 4.527 -0.020 0.000 0.290 176 F C 2.052 177.725 175.800 -0.210 0.000 1.075 176 F CA 1.192 58.997 58.000 -0.325 0.000 1.380 176 F CB -0.046 38.551 39.000 -0.673 0.000 1.093 176 F HN -0.012 nan 8.300 nan 0.000 0.524 177 V N 0.558 120.280 119.914 -0.319 0.000 2.379 177 V HA 0.024 4.132 4.120 -0.019 0.000 0.245 177 V C 1.803 177.752 176.094 -0.241 0.000 1.044 177 V CA 1.049 63.157 62.300 -0.321 0.000 1.036 177 V CB -1.629 30.104 31.823 -0.150 0.000 0.664 177 V HN 0.337 nan 8.190 nan 0.000 0.453 178 G N 0.368 109.071 108.800 -0.162 0.000 2.554 178 G HA2 0.298 4.247 3.960 -0.019 0.000 0.238 178 G HA3 0.298 4.247 3.960 -0.019 0.000 0.238 178 G C -0.181 174.615 174.900 -0.173 0.000 1.259 178 G CA 0.074 45.104 45.100 -0.117 0.000 0.843 178 G HN 0.334 nan 8.290 nan 0.000 0.582 179 T N 2.952 117.379 114.554 -0.212 0.000 2.758 179 T HA 0.430 4.768 4.350 -0.019 0.000 0.285 179 T C -2.332 172.093 174.700 -0.458 0.000 0.981 179 T CA -0.933 60.911 62.100 -0.426 0.000 0.965 179 T CB 1.914 70.341 68.868 -0.735 0.000 0.927 179 T HN 0.256 nan 8.240 nan 0.000 0.448 180 P HA 0.200 nan 4.420 nan 0.000 0.230 180 P C 0.114 177.399 177.300 -0.025 0.000 1.791 180 P CA -0.266 62.768 63.100 -0.109 0.000 1.020 180 P CB -0.455 31.209 31.700 -0.060 0.000 1.977 181 Y N -0.664 119.713 120.300 0.128 0.000 2.241 181 Y HA -0.223 4.315 4.550 -0.020 0.000 0.286 181 Y C 1.316 177.516 175.900 0.500 0.000 1.166 181 Y CA 1.325 59.589 58.100 0.272 0.000 1.203 181 Y CB -0.605 38.016 38.460 0.267 0.000 0.977 181 Y HN 0.213 nan 8.280 nan 0.000 0.529 182 Y N -0.940 119.532 120.300 0.287 0.000 2.470 182 Y HA 0.168 4.706 4.550 -0.020 0.000 0.284 182 Y C 0.613 176.718 175.900 0.342 0.000 1.188 182 Y CA -1.236 57.052 58.100 0.313 0.000 1.269 182 Y CB -0.801 37.786 38.460 0.211 0.000 1.094 182 Y HN 0.041 nan 8.280 nan 0.000 0.518 183 M N 1.665 121.467 119.600 0.336 0.000 2.251 183 M HA 0.148 4.616 4.480 -0.019 0.000 0.346 183 M C 0.584 176.762 176.300 -0.203 0.000 1.499 183 M CA -0.293 55.052 55.300 0.076 0.000 1.128 183 M CB 0.117 32.713 32.600 -0.007 0.000 1.809 183 M HN 0.205 nan 8.290 nan 0.000 0.464 184 S N 5.849 121.245 115.700 -0.506 0.000 2.579 184 S HA 0.303 4.762 4.470 -0.019 0.000 0.275 184 S C -2.003 172.111 174.600 -0.810 0.000 1.345 184 S CA -0.937 56.534 58.200 -1.216 0.000 1.031 184 S CB 0.203 62.940 63.200 -0.772 0.000 0.892 184 S HN 0.651 nan 8.310 nan 0.000 0.529 185 P HA -0.105 nan 4.420 nan 0.000 0.215 185 P C 1.128 178.218 177.300 -0.351 0.000 1.153 185 P CA 1.375 64.152 63.100 -0.538 0.000 0.853 185 P CB -0.037 31.361 31.700 -0.503 0.000 0.788 186 E N -0.359 119.640 120.200 -0.335 0.000 2.049 186 E HA -0.225 4.113 4.350 -0.019 0.000 0.198 186 E C 2.167 178.661 176.600 -0.177 0.000 1.007 186 E CA 1.288 57.559 56.400 -0.215 0.000 0.809 186 E CB -0.983 28.603 29.700 -0.190 0.000 0.749 186 E HN 0.277 nan 8.360 nan 0.000 0.450 187 Q N -0.447 119.234 119.800 -0.198 0.000 2.224 187 Q HA -0.004 4.325 4.340 -0.019 0.000 0.203 187 Q C 2.176 178.106 176.000 -0.117 0.000 0.970 187 Q CA 0.972 56.696 55.803 -0.132 0.000 0.865 187 Q CB -0.164 28.505 28.738 -0.115 0.000 0.922 187 Q HN 0.404 nan 8.270 nan 0.000 0.445 188 M N 0.792 120.297 119.600 -0.159 0.000 2.132 188 M HA -0.105 4.363 4.480 -0.019 0.000 0.263 188 M C 0.202 176.442 176.300 -0.100 0.000 1.065 188 M CA 0.926 56.149 55.300 -0.129 0.000 1.122 188 M CB 0.094 32.596 32.600 -0.165 0.000 1.365 188 M HN 0.037 nan 8.290 nan 0.000 0.411 189 N N 0.677 119.310 118.700 -0.111 0.000 2.878 189 N HA 0.054 4.782 4.740 -0.019 0.000 0.282 189 N C -0.485 174.987 175.510 -0.063 0.000 1.284 189 N CA 0.103 53.103 53.050 -0.083 0.000 1.053 189 N CB -0.094 38.339 38.487 -0.090 0.000 1.382 189 N HN 0.047 nan 8.380 nan 0.000 0.529 190 R N -1.154 119.315 120.500 -0.052 0.000 3.532 190 R HA -0.152 4.177 4.340 -0.019 0.000 0.284 190 R C 0.376 176.656 176.300 -0.034 0.000 1.140 190 R CA 0.546 56.625 56.100 -0.035 0.000 0.768 190 R CB -2.608 27.675 30.300 -0.027 0.000 1.252 190 R HN 0.528 nan 8.270 nan 0.000 0.454 191 M N -0.918 118.655 119.600 -0.045 0.000 2.531 191 M HA 0.619 5.088 4.480 -0.019 0.000 0.262 191 M C 1.177 177.465 176.300 -0.019 0.000 1.168 191 M CA 0.403 55.679 55.300 -0.040 0.000 0.926 191 M CB 1.916 34.477 32.600 -0.065 0.000 1.445 191 M HN 0.496 nan 8.290 nan 0.000 0.531 192 S N -0.966 114.730 115.700 -0.006 0.000 3.331 192 S HA 0.331 4.789 4.470 -0.019 0.000 0.316 192 S C -0.973 173.657 174.600 0.051 0.000 1.104 192 S CA -0.757 57.463 58.200 0.033 0.000 0.977 192 S CB 0.384 63.613 63.200 0.049 0.000 1.370 192 S HN 0.634 nan 8.310 nan 0.000 0.731 193 Y N 3.342 123.625 120.300 -0.028 0.000 2.804 193 Y HA 0.344 4.888 4.550 -0.009 0.000 0.338 193 Y C -0.087 175.787 175.900 -0.043 0.000 1.252 193 Y CA 1.318 59.400 58.100 -0.031 0.000 1.576 193 Y CB -0.122 38.320 38.460 -0.031 0.000 1.223 193 Y HN 0.859 nan 8.280 nan 0.000 0.536 194 N N 3.814 122.167 118.700 -0.577 0.000 2.537 194 N HA 0.100 4.829 4.740 -0.019 0.000 0.281 194 N C -0.597 174.586 175.510 -0.545 0.000 1.097 194 N CA -0.587 52.158 53.050 -0.509 0.000 0.964 194 N CB 1.127 39.480 38.487 -0.223 0.000 1.588 194 N HN 0.667 nan 8.380 nan 0.000 0.511 195 E N 1.275 121.096 120.200 -0.632 0.000 2.204 195 E HA -0.066 4.272 4.350 -0.019 0.000 0.194 195 E C 0.747 177.207 176.600 -0.234 0.000 0.989 195 E CA 0.631 56.670 56.400 -0.601 0.000 0.824 195 E CB 0.207 29.342 29.700 -0.943 0.000 0.756 195 E HN 0.492 nan 8.360 nan 0.000 0.477 196 K N 0.500 120.799 120.400 -0.169 0.000 2.209 196 K HA -0.029 4.279 4.320 -0.019 0.000 0.204 196 K C 2.145 178.740 176.600 -0.008 0.000 1.048 196 K CA 0.650 56.904 56.287 -0.054 0.000 0.940 196 K CB -0.250 32.223 32.500 -0.046 0.000 0.729 196 K HN -0.021 nan 8.250 nan 0.000 0.451 197 S N 1.676 117.338 115.700 -0.064 0.000 2.382 197 S HA -0.131 4.327 4.470 -0.019 0.000 0.228 197 S C 1.260 175.909 174.600 0.081 0.000 1.027 197 S CA 1.359 59.543 58.200 -0.026 0.000 0.991 197 S CB -0.146 62.998 63.200 -0.095 0.000 0.823 197 S HN 0.292 nan 8.310 nan 0.000 0.469 198 D N 1.217 121.661 120.400 0.074 0.000 2.219 198 D HA -0.006 4.622 4.640 -0.019 0.000 0.205 198 D C 1.760 178.140 176.300 0.133 0.000 0.970 198 D CA 0.553 54.635 54.000 0.137 0.000 0.851 198 D CB -0.181 40.746 40.800 0.211 0.000 0.943 198 D HN 0.289 nan 8.370 nan 0.000 0.488 199 I N 0.423 121.065 120.570 0.120 0.000 2.252 199 I HA -0.192 3.967 4.170 -0.019 0.000 0.245 199 I C 2.352 178.522 176.117 0.089 0.000 1.102 199 I CA 0.626 61.977 61.300 0.085 0.000 1.385 199 I CB -1.137 36.905 38.000 0.071 0.000 1.064 199 I HN 0.266 nan 8.210 nan 0.000 0.414 200 W N 2.345 123.617 121.300 -0.046 0.000 2.358 200 W HA -0.194 4.454 4.660 -0.020 0.000 0.303 200 W C 2.414 178.875 176.519 -0.097 0.000 1.208 200 W CA 1.703 59.009 57.345 -0.064 0.000 1.274 200 W CB -0.574 28.857 29.460 -0.048 0.000 1.138 200 W HN 0.071 nan 8.180 nan 0.000 0.515 201 S N 1.430 117.309 115.700 0.298 0.000 2.382 201 S HA -0.218 4.240 4.470 -0.019 0.000 0.228 201 S C 1.749 176.303 174.600 -0.078 0.000 1.027 201 S CA 1.502 59.801 58.200 0.165 0.000 0.991 201 S CB -0.778 62.600 63.200 0.298 0.000 0.823 201 S HN 0.279 nan 8.310 nan 0.000 0.469 202 L N 2.235 123.433 121.223 -0.042 0.000 2.046 202 L HA 0.047 4.375 4.340 -0.019 0.000 0.208 202 L C 2.219 178.958 176.870 -0.218 0.000 1.077 202 L CA 1.992 56.776 54.840 -0.094 0.000 0.747 202 L CB -1.370 40.657 42.059 -0.054 0.000 0.896 202 L HN 0.279 nan 8.230 nan 0.000 0.432 203 G N -0.966 107.666 108.800 -0.279 0.000 2.446 203 G HA2 -0.308 3.641 3.960 -0.019 0.000 0.217 203 G HA3 -0.308 3.641 3.960 -0.019 0.000 0.217 203 G C 1.606 176.196 174.900 -0.516 0.000 1.168 203 G CA 1.127 45.994 45.100 -0.388 0.000 0.771 203 G HN 0.552 nan 8.290 nan 0.000 0.551 204 C N -0.006 118.862 119.300 -0.721 0.000 2.413 204 C HA -0.020 4.428 4.460 -0.019 0.000 0.276 204 C C 2.759 177.303 174.990 -0.743 0.000 1.248 204 C CA 0.830 59.307 59.018 -0.901 0.000 1.742 204 C CB -1.189 25.767 27.740 -1.307 0.000 2.017 204 C HN 0.508 nan 8.230 nan 0.000 0.481 205 L N 0.237 121.081 121.223 -0.632 0.000 2.017 205 L HA -0.129 4.199 4.340 -0.019 0.000 0.208 205 L C 2.428 179.207 176.870 -0.151 0.000 1.073 205 L CA 1.683 56.414 54.840 -0.182 0.000 0.745 205 L CB -0.318 41.758 42.059 0.029 0.000 0.894 205 L HN 0.340 nan 8.230 nan 0.000 0.432 206 L N -1.519 119.577 121.223 -0.211 0.000 2.093 206 L HA -0.238 4.090 4.340 -0.019 0.000 0.208 206 L C 2.516 179.227 176.870 -0.264 0.000 1.085 206 L CA 1.137 55.840 54.840 -0.229 0.000 0.755 206 L CB -0.766 41.148 42.059 -0.243 0.000 0.904 206 L HN 0.315 nan 8.230 nan 0.000 0.435 207 Y N 1.162 121.223 120.300 -0.398 0.000 2.128 207 Y HA -0.325 4.213 4.550 -0.020 0.000 0.284 207 Y C 2.663 178.364 175.900 -0.332 0.000 1.154 207 Y CA 2.114 59.959 58.100 -0.425 0.000 1.149 207 Y CB -0.121 38.010 38.460 -0.549 0.000 0.976 207 Y HN 0.197 nan 8.280 nan 0.000 0.505 208 E N -0.640 119.558 120.200 -0.003 0.000 2.153 208 E HA -0.201 4.138 4.350 -0.019 0.000 0.194 208 E C 2.006 178.571 176.600 -0.058 0.000 0.988 208 E CA 0.926 57.333 56.400 0.012 0.000 0.811 208 E CB -0.249 29.489 29.700 0.062 0.000 0.746 208 E HN 0.416 nan 8.360 nan 0.000 0.466 209 L N 0.187 121.349 121.223 -0.101 0.000 2.083 209 L HA -0.170 4.158 4.340 -0.019 0.000 0.209 209 L C 2.131 178.911 176.870 -0.150 0.000 1.083 209 L CA 1.319 56.114 54.840 -0.075 0.000 0.752 209 L CB -0.481 41.521 42.059 -0.095 0.000 0.899 209 L HN 0.359 nan 8.230 nan 0.000 0.433 210 C N -1.878 117.183 119.300 -0.397 0.000 2.544 210 C HA 0.119 4.567 4.460 -0.019 0.000 0.280 210 C C 2.733 177.465 174.990 -0.430 0.000 1.295 210 C CA 0.464 59.062 59.018 -0.700 0.000 1.702 210 C CB -1.100 25.935 27.740 -1.175 0.000 2.090 210 C HN 0.589 nan 8.230 nan 0.000 0.493 211 A N -0.604 121.950 122.820 -0.444 0.000 2.178 211 A HA 0.387 4.695 4.320 -0.019 0.000 0.211 211 A C 1.299 178.897 177.584 0.024 0.000 1.157 211 A CA 0.326 52.197 52.037 -0.276 0.000 0.780 211 A CB -0.400 18.344 19.000 -0.426 0.000 0.828 211 A HN 0.642 nan 8.150 nan 0.000 0.476 212 L N -2.105 119.135 121.223 0.028 0.000 4.496 212 L HA -0.238 4.090 4.340 -0.019 0.000 0.419 212 L C -0.017 176.877 176.870 0.040 0.000 1.139 212 L CA 0.859 55.744 54.840 0.075 0.000 0.975 212 L CB -2.179 39.967 42.059 0.144 0.000 2.099 212 L HN 0.769 nan 8.230 nan 0.000 0.818 213 M N -3.198 116.423 119.600 0.036 0.000 2.520 213 M HA 0.756 5.225 4.480 -0.019 0.000 0.283 213 M C -2.931 173.404 176.300 0.059 0.000 1.237 213 M CA -2.018 53.294 55.300 0.019 0.000 0.885 213 M CB 2.029 34.646 32.600 0.028 0.000 1.727 213 M HN -0.352 nan 8.290 nan 0.000 0.468 214 P HA 0.269 nan 4.420 nan 0.000 0.274 214 P C -2.166 174.963 177.300 -0.284 0.000 1.237 214 P CA -1.097 61.948 63.100 -0.091 0.000 0.793 214 P CB -0.201 31.456 31.700 -0.072 0.000 0.977 215 P HA -0.068 nan 4.420 nan 0.000 0.218 215 P C -0.286 176.413 177.300 -1.002 0.000 1.149 215 P CA 1.528 63.723 63.100 -1.509 0.000 0.817 215 P CB 0.026 30.366 31.700 -2.268 0.000 0.785 216 F N 0.455 120.313 119.950 -0.154 0.000 2.477 216 F HA 0.435 4.951 4.527 -0.020 0.000 0.335 216 F C 0.670 176.529 175.800 0.098 0.000 1.130 216 F CA -0.676 57.329 58.000 0.009 0.000 0.948 216 F CB 1.513 40.557 39.000 0.073 0.000 1.154 216 F HN -0.272 nan 8.300 nan 0.000 0.439 217 T N 0.226 114.905 114.554 0.207 0.000 2.900 217 T HA 0.977 5.315 4.350 -0.019 0.000 0.295 217 T C -0.780 173.940 174.700 0.034 0.000 1.044 217 T CA -0.769 61.420 62.100 0.148 0.000 0.995 217 T CB 2.068 70.939 68.868 0.006 0.000 1.072 217 T HN 1.072 nan 8.240 nan 0.000 0.473 218 A N 1.170 123.962 122.820 -0.046 0.000 2.601 218 A HA 0.714 5.022 4.320 -0.019 0.000 0.291 218 A C -0.565 176.864 177.584 -0.259 0.000 1.075 218 A CA -0.991 50.950 52.037 -0.160 0.000 0.671 218 A CB 0.381 19.369 19.000 -0.019 0.000 1.277 218 A HN 0.757 nan 8.150 nan 0.000 0.417 219 F N 0.428 120.410 119.950 0.054 0.000 2.776 219 F HA 0.321 4.836 4.527 -0.019 0.000 0.300 219 F C 1.298 177.095 175.800 -0.005 0.000 1.116 219 F CA 1.030 59.049 58.000 0.031 0.000 1.375 219 F CB 0.746 39.763 39.000 0.029 0.000 1.109 219 F HN 0.421 nan 8.300 nan 0.000 0.585 220 S N -0.830 114.936 115.700 0.111 0.000 2.570 220 S HA 0.228 4.686 4.470 -0.019 0.000 0.286 220 S C 0.581 175.168 174.600 -0.022 0.000 1.099 220 S CA -0.582 57.643 58.200 0.041 0.000 0.913 220 S CB 1.968 65.201 63.200 0.056 0.000 1.085 220 S HN 0.196 nan 8.310 nan 0.000 0.480 221 Q N 1.704 121.473 119.800 -0.051 0.000 2.083 221 Q HA -0.089 4.239 4.340 -0.019 0.000 0.198 221 Q C 1.687 177.657 176.000 -0.050 0.000 0.969 221 Q CA 1.916 57.672 55.803 -0.077 0.000 0.838 221 Q CB -0.100 28.585 28.738 -0.089 0.000 0.900 221 Q HN 0.694 nan 8.270 nan 0.000 0.436 222 K N -0.370 120.014 120.400 -0.027 0.000 2.288 222 K HA -0.075 4.233 4.320 -0.019 0.000 0.201 222 K C 1.435 178.029 176.600 -0.010 0.000 1.048 222 K CA 1.538 57.814 56.287 -0.018 0.000 0.956 222 K CB 0.059 32.556 32.500 -0.006 0.000 0.746 222 K HN 0.194 nan 8.250 nan 0.000 0.461 223 E N 0.246 120.447 120.200 0.003 0.000 2.158 223 E HA -0.075 4.263 4.350 -0.019 0.000 0.191 223 E C 1.695 178.301 176.600 0.009 0.000 0.982 223 E CA 0.675 57.086 56.400 0.018 0.000 0.823 223 E CB -0.037 29.691 29.700 0.047 0.000 0.766 223 E HN 0.226 nan 8.360 nan 0.000 0.468 224 L N 0.682 121.899 121.223 -0.011 0.000 2.093 224 L HA -0.041 4.288 4.340 -0.019 0.000 0.208 224 L C 2.097 178.935 176.870 -0.053 0.000 1.085 224 L CA 1.639 56.471 54.840 -0.014 0.000 0.755 224 L CB -0.406 41.621 42.059 -0.054 0.000 0.904 224 L HN 0.021 nan 8.230 nan 0.000 0.435 225 A N -0.676 122.105 122.820 -0.066 0.000 1.930 225 A HA -0.011 4.297 4.320 -0.019 0.000 0.217 225 A C 2.331 179.860 177.584 -0.092 0.000 1.175 225 A CA 1.322 53.303 52.037 -0.093 0.000 0.627 225 A CB -1.470 17.484 19.000 -0.076 0.000 0.815 225 A HN 0.490 nan 8.150 nan 0.000 0.443 226 G N 0.015 108.784 108.800 -0.051 0.000 2.446 226 G HA2 -0.237 3.712 3.960 -0.019 0.000 0.217 226 G HA3 -0.237 3.712 3.960 -0.019 0.000 0.217 226 G C 1.665 176.544 174.900 -0.034 0.000 1.168 226 G CA 1.070 46.150 45.100 -0.034 0.000 0.771 226 G HN 0.492 nan 8.290 nan 0.000 0.551 227 K N 0.199 120.589 120.400 -0.017 0.000 2.009 227 K HA -0.040 4.268 4.320 -0.019 0.000 0.210 227 K C 2.505 179.007 176.600 -0.163 0.000 1.049 227 K CA 1.145 57.453 56.287 0.035 0.000 0.929 227 K CB -0.450 32.146 32.500 0.160 0.000 0.714 227 K HN 0.374 nan 8.250 nan 0.000 0.440 228 I N 0.622 120.925 120.570 -0.446 0.000 2.163 228 I HA -0.287 3.871 4.170 -0.019 0.000 0.243 228 I C 2.693 178.611 176.117 -0.333 0.000 1.085 228 I CA 1.128 61.974 61.300 -0.756 0.000 1.347 228 I CB -0.274 37.407 38.000 -0.531 0.000 1.044 228 I HN 0.110 nan 8.210 nan 0.000 0.408 229 R N 0.826 121.201 120.500 -0.207 0.000 2.103 229 R HA -0.193 4.135 4.340 -0.019 0.000 0.242 229 R C 2.239 178.508 176.300 -0.050 0.000 1.142 229 R CA 1.441 57.468 56.100 -0.122 0.000 0.960 229 R CB -0.130 30.116 30.300 -0.091 0.000 0.858 229 R HN 0.268 nan 8.270 nan 0.000 0.439 230 E N -1.101 119.089 120.200 -0.017 0.000 2.158 230 E HA 0.000 4.339 4.350 -0.019 0.000 0.191 230 E C 0.935 177.596 176.600 0.101 0.000 0.982 230 E CA 1.096 57.520 56.400 0.039 0.000 0.823 230 E CB 0.037 29.769 29.700 0.053 0.000 0.766 230 E HN 0.532 nan 8.360 nan 0.000 0.468 231 G N 1.952 110.864 108.800 0.187 0.000 2.198 231 G HA2 -0.299 3.649 3.960 -0.019 0.000 0.257 231 G HA3 -0.299 3.649 3.960 -0.019 0.000 0.257 231 G C -0.017 175.087 174.900 0.340 0.000 1.042 231 G CA 0.699 46.038 45.100 0.398 0.000 0.791 231 G HN 0.175 nan 8.290 nan 0.000 0.502 232 K N -0.555 120.023 120.400 0.297 0.000 2.207 232 K HA 0.785 5.093 4.320 -0.019 0.000 0.255 232 K C -0.185 176.428 176.600 0.021 0.000 0.941 232 K CA -0.715 55.532 56.287 -0.066 0.000 0.825 232 K CB 1.434 33.912 32.500 -0.037 0.000 1.119 232 K HN 0.401 nan 8.250 nan 0.000 0.430 233 F N -1.822 118.083 119.950 -0.076 0.000 2.741 233 F HA 0.511 5.026 4.527 -0.019 0.000 0.313 233 F C -0.492 175.254 175.800 -0.090 0.000 1.153 233 F CA -1.568 56.297 58.000 -0.224 0.000 0.931 233 F CB 0.686 39.309 39.000 -0.629 0.000 1.335 233 F HN 0.143 nan 8.300 nan 0.000 0.460 234 R N 1.005 121.619 120.500 0.191 0.000 2.641 234 R HA 0.324 4.652 4.340 -0.019 0.000 0.269 234 R C 0.129 176.572 176.300 0.238 0.000 1.074 234 R CA -0.862 55.325 56.100 0.145 0.000 1.133 234 R CB 0.738 31.106 30.300 0.113 0.000 1.029 234 R HN 0.684 nan 8.270 nan 0.000 0.488 235 R N 3.334 123.868 120.500 0.057 0.000 2.623 235 R HA 0.028 4.357 4.340 -0.019 0.000 0.271 235 R C 0.586 176.771 176.300 -0.192 0.000 1.043 235 R CA -0.181 55.901 56.100 -0.030 0.000 1.083 235 R CB 0.318 30.526 30.300 -0.154 0.000 0.974 235 R HN 0.617 nan 8.270 nan 0.000 0.436 236 I N 1.676 122.061 120.570 -0.309 0.000 3.045 236 I HA 0.139 4.297 4.170 -0.019 0.000 0.288 236 I C -2.082 173.785 176.117 -0.415 0.000 1.238 236 I CA -1.788 59.205 61.300 -0.513 0.000 1.396 236 I CB -0.166 37.469 38.000 -0.609 0.000 1.355 236 I HN 0.454 nan 8.210 nan 0.000 0.601 237 P HA -0.039 nan 4.420 nan 0.000 0.267 237 P C -0.342 176.770 177.300 -0.314 0.000 1.201 237 P CA 0.517 63.398 63.100 -0.364 0.000 0.775 237 P CB 0.136 31.520 31.700 -0.526 0.000 0.854 238 Y N 1.047 121.298 120.300 -0.082 0.000 2.497 238 Y HA -0.171 4.368 4.550 -0.019 0.000 0.292 238 Y C 2.430 178.255 175.900 -0.125 0.000 1.137 238 Y CA 0.745 58.804 58.100 -0.068 0.000 1.285 238 Y CB -0.525 37.910 38.460 -0.041 0.000 0.991 238 Y HN 0.374 nan 8.280 nan 0.000 0.556 239 R N -0.364 120.046 120.500 -0.150 0.000 2.193 239 R HA -0.147 4.182 4.340 -0.019 0.000 0.229 239 R C -0.453 175.609 176.300 -0.396 0.000 1.110 239 R CA 0.878 56.796 56.100 -0.303 0.000 0.988 239 R CB -0.912 29.129 30.300 -0.432 0.000 0.871 239 R HN 0.218 nan 8.270 nan 0.000 0.458 240 Y N 2.371 122.609 120.300 -0.103 0.000 2.304 240 Y HA 0.140 4.678 4.550 -0.019 0.000 0.328 240 Y C 0.861 176.722 175.900 -0.065 0.000 1.123 240 Y CA -0.765 57.272 58.100 -0.106 0.000 1.218 240 Y CB 1.144 39.494 38.460 -0.184 0.000 1.207 240 Y HN 0.076 nan 8.280 nan 0.000 0.495 241 S N 0.787 116.548 115.700 0.103 0.000 2.566 241 S HA -0.051 4.408 4.470 -0.019 0.000 0.280 241 S C 0.649 175.277 174.600 0.047 0.000 1.343 241 S CA -0.575 57.661 58.200 0.060 0.000 1.036 241 S CB 0.718 63.947 63.200 0.049 0.000 0.866 241 S HN 0.709 nan 8.310 nan 0.000 0.526 242 D N 1.788 122.214 120.400 0.043 0.000 2.190 242 D HA -0.098 4.531 4.640 -0.019 0.000 0.200 242 D C 1.755 178.065 176.300 0.015 0.000 0.992 242 D CA 1.676 55.696 54.000 0.032 0.000 0.854 242 D CB -0.282 40.540 40.800 0.037 0.000 0.936 242 D HN 0.766 nan 8.370 nan 0.000 0.462 243 E N 0.077 120.286 120.200 0.015 0.000 2.047 243 E HA -0.110 4.229 4.350 -0.019 0.000 0.191 243 E C 1.916 178.505 176.600 -0.017 0.000 0.987 243 E CA 0.270 56.672 56.400 0.004 0.000 0.799 243 E CB -0.293 29.413 29.700 0.010 0.000 0.752 243 E HN 0.162 nan 8.360 nan 0.000 0.449 244 L N 1.109 122.318 121.223 -0.022 0.000 2.093 244 L HA -0.103 4.226 4.340 -0.019 0.000 0.208 244 L C 1.774 178.592 176.870 -0.087 0.000 1.085 244 L CA 1.859 56.660 54.840 -0.064 0.000 0.755 244 L CB -0.718 41.303 42.059 -0.063 0.000 0.904 244 L HN 0.086 nan 8.230 nan 0.000 0.435 245 N N -0.311 118.353 118.700 -0.060 0.000 2.142 245 N HA -0.264 4.464 4.740 -0.019 0.000 0.186 245 N C 1.949 177.443 175.510 -0.027 0.000 1.023 245 N CA 1.588 54.601 53.050 -0.062 0.000 0.852 245 N CB -0.235 38.227 38.487 -0.040 0.000 0.998 245 N HN 0.589 nan 8.380 nan 0.000 0.424 246 E N -0.537 119.654 120.200 -0.014 0.000 2.106 246 E HA -0.179 4.159 4.350 -0.019 0.000 0.192 246 E C 1.822 178.414 176.600 -0.013 0.000 0.984 246 E CA 0.867 57.267 56.400 -0.001 0.000 0.806 246 E CB -0.132 29.569 29.700 0.002 0.000 0.750 246 E HN 0.450 nan 8.360 nan 0.000 0.458 247 I N 1.171 121.720 120.570 -0.036 0.000 2.233 247 I HA -0.194 3.965 4.170 -0.019 0.000 0.243 247 I C 2.067 178.141 176.117 -0.071 0.000 1.093 247 I CA 1.084 62.356 61.300 -0.047 0.000 1.380 247 I CB -0.207 37.757 38.000 -0.059 0.000 1.067 247 I HN 0.179 nan 8.210 nan 0.000 0.413 248 I N -0.080 120.428 120.570 -0.104 0.000 2.163 248 I HA -0.326 3.833 4.170 -0.019 0.000 0.243 248 I C 2.269 178.304 176.117 -0.137 0.000 1.085 248 I CA 1.853 63.062 61.300 -0.152 0.000 1.347 248 I CB -0.955 36.931 38.000 -0.190 0.000 1.044 248 I HN 0.201 nan 8.210 nan 0.000 0.408 249 T N 0.064 114.596 114.554 -0.036 0.000 2.803 249 T HA -0.217 4.121 4.350 -0.019 0.000 0.269 249 T C 2.015 176.754 174.700 0.065 0.000 1.052 249 T CA 1.350 63.507 62.100 0.095 0.000 1.136 249 T CB -0.242 68.725 68.868 0.165 0.000 0.864 249 T HN 0.137 nan 8.240 nan 0.000 0.467 250 R N 0.967 121.476 120.500 0.015 0.000 2.090 250 R HA 0.207 4.536 4.340 -0.019 0.000 0.228 250 R C 2.291 178.602 176.300 0.019 0.000 1.110 250 R CA 1.230 57.346 56.100 0.027 0.000 0.973 250 R CB -0.490 29.819 30.300 0.015 0.000 0.869 250 R HN 0.431 nan 8.270 nan 0.000 0.440 251 M N -0.288 119.286 119.600 -0.044 0.000 2.374 251 M HA -0.078 4.391 4.480 -0.019 0.000 0.264 251 M C 0.868 177.108 176.300 -0.101 0.000 1.067 251 M CA 1.178 56.441 55.300 -0.062 0.000 1.103 251 M CB -0.002 32.521 32.600 -0.128 0.000 1.402 251 M HN 0.029 nan 8.290 nan 0.000 0.444 252 L N 0.104 121.206 121.223 -0.202 0.000 2.728 252 L HA 0.150 4.478 4.340 -0.019 0.000 0.235 252 L C 0.612 177.555 176.870 0.123 0.000 1.197 252 L CA -0.452 54.155 54.840 -0.389 0.000 0.992 252 L CB -0.732 40.886 42.059 -0.736 0.000 1.263 252 L HN 0.234 nan 8.230 nan 0.000 0.484 253 N N 1.130 119.959 118.700 0.214 0.000 2.492 253 N HA 0.043 4.772 4.740 -0.019 0.000 0.262 253 N C 1.176 176.879 175.510 0.322 0.000 1.202 253 N CA 0.018 53.219 53.050 0.253 0.000 0.926 253 N CB 1.340 39.938 38.487 0.185 0.000 1.078 253 N HN 0.241 nan 8.380 nan 0.000 0.454 254 L N 1.938 123.316 121.223 0.258 0.000 2.081 254 L HA -0.155 4.173 4.340 -0.019 0.000 0.212 254 L C 0.696 177.538 176.870 -0.047 0.000 1.080 254 L CA 1.361 56.282 54.840 0.134 0.000 0.754 254 L CB -0.284 41.821 42.059 0.077 0.000 0.893 254 L HN 0.421 nan 8.230 nan 0.000 0.433 255 K N 0.619 120.940 120.400 -0.131 0.000 2.276 255 K HA 0.002 4.310 4.320 -0.019 0.000 0.285 255 K C 0.800 177.140 176.600 -0.432 0.000 1.062 255 K CA -0.142 55.837 56.287 -0.514 0.000 0.918 255 K CB 0.972 32.812 32.500 -1.101 0.000 1.055 255 K HN 0.058 nan 8.250 nan 0.000 0.477 256 D N 2.473 122.650 120.400 -0.371 0.000 2.182 256 D HA -0.273 4.356 4.640 -0.019 0.000 0.201 256 D C 1.266 177.489 176.300 -0.128 0.000 0.986 256 D CA 1.558 55.455 54.000 -0.171 0.000 0.847 256 D CB -0.554 40.177 40.800 -0.116 0.000 0.942 256 D HN 0.744 nan 8.370 nan 0.000 0.467 257 Y N -1.263 118.971 120.300 -0.110 0.000 2.561 257 Y HA 0.154 4.692 4.550 -0.021 0.000 0.291 257 Y C 1.715 177.586 175.900 -0.050 0.000 1.141 257 Y CA 0.498 58.531 58.100 -0.112 0.000 1.303 257 Y CB -0.548 37.815 38.460 -0.161 0.000 1.015 257 Y HN -0.006 nan 8.280 nan 0.000 0.547 258 H N 0.900 119.957 119.070 -0.022 0.000 2.525 258 H HA 0.252 4.797 4.556 -0.019 0.000 0.275 258 H C 0.404 175.755 175.328 0.038 0.000 0.984 258 H CA -0.081 55.994 56.048 0.046 0.000 1.264 258 H CB 0.077 29.835 29.762 -0.007 0.000 1.432 258 H HN 0.302 nan 8.280 nan 0.000 0.549 259 R N 2.285 122.862 120.500 0.128 0.000 2.590 259 R HA 0.093 4.422 4.340 -0.019 0.000 0.274 259 R C -2.242 174.106 176.300 0.081 0.000 1.061 259 R CA -1.459 54.698 56.100 0.095 0.000 1.081 259 R CB -0.045 30.305 30.300 0.084 0.000 0.984 259 R HN 0.117 nan 8.270 nan 0.000 0.448 260 P HA -0.008 nan 4.420 nan 0.000 0.275 260 P C -0.452 176.875 177.300 0.046 0.000 1.227 260 P CA -0.276 62.854 63.100 0.050 0.000 0.781 260 P CB 1.145 32.863 31.700 0.031 0.000 0.906 261 S N 1.592 117.320 115.700 0.047 0.000 2.600 261 S HA 0.076 4.534 4.470 -0.019 0.000 0.265 261 S C 1.537 176.166 174.600 0.049 0.000 1.325 261 S CA -0.604 57.623 58.200 0.046 0.000 1.002 261 S CB -0.029 63.198 63.200 0.044 0.000 0.921 261 S HN 0.219 nan 8.310 nan 0.000 0.554 262 V N 1.802 121.755 119.914 0.065 0.000 2.278 262 V HA -0.229 3.879 4.120 -0.019 0.000 0.251 262 V C 2.680 178.804 176.094 0.051 0.000 1.062 262 V CA 2.623 64.960 62.300 0.062 0.000 1.038 262 V CB -1.343 30.534 31.823 0.090 0.000 0.646 262 V HN 0.906 nan 8.190 nan 0.000 0.447 263 E N -0.125 120.108 120.200 0.055 0.000 2.085 263 E HA -0.222 4.116 4.350 -0.019 0.000 0.194 263 E C 2.197 178.823 176.600 0.044 0.000 0.994 263 E CA 1.555 57.985 56.400 0.051 0.000 0.801 263 E CB -0.269 29.461 29.700 0.049 0.000 0.743 263 E HN 0.684 nan 8.360 nan 0.000 0.453 264 E N -0.048 120.176 120.200 0.040 0.000 2.106 264 E HA -0.121 4.217 4.350 -0.019 0.000 0.192 264 E C 2.062 178.678 176.600 0.027 0.000 0.984 264 E CA 0.679 57.100 56.400 0.035 0.000 0.806 264 E CB -0.092 29.631 29.700 0.038 0.000 0.750 264 E HN 0.258 nan 8.360 nan 0.000 0.458 265 I N 0.892 121.475 120.570 0.021 0.000 2.179 265 I HA -0.282 3.876 4.170 -0.019 0.000 0.242 265 I C 2.144 178.264 176.117 0.005 0.000 1.088 265 I CA 1.095 62.397 61.300 0.003 0.000 1.357 265 I CB -0.133 37.861 38.000 -0.010 0.000 1.051 265 I HN 0.112 nan 8.210 nan 0.000 0.409 266 L N 0.131 121.367 121.223 0.023 0.000 2.362 266 L HA -0.146 4.182 4.340 -0.019 0.000 0.219 266 L C 2.001 178.905 176.870 0.057 0.000 1.134 266 L CA 0.970 55.836 54.840 0.044 0.000 0.807 266 L CB -0.486 41.616 42.059 0.072 0.000 0.927 266 L HN 0.284 nan 8.230 nan 0.000 0.447 267 E N -0.556 119.671 120.200 0.044 0.000 2.435 267 E HA -0.041 4.298 4.350 -0.019 0.000 0.195 267 E C 0.684 177.307 176.600 0.038 0.000 1.029 267 E CA -0.304 56.122 56.400 0.044 0.000 0.865 267 E CB 0.098 29.821 29.700 0.038 0.000 0.833 267 E HN 0.323 nan 8.360 nan 0.000 0.510 268 N N 1.697 120.413 118.700 0.027 0.000 2.412 268 N HA -0.047 4.681 4.740 -0.019 0.000 0.258 268 N C -1.888 173.642 175.510 0.032 0.000 1.236 268 N CA -0.938 52.124 53.050 0.019 0.000 0.882 268 N CB 1.016 39.501 38.487 -0.003 0.000 1.066 268 N HN -0.149 nan 8.380 nan 0.000 0.465 269 P HA -0.084 nan 4.420 nan 0.000 0.221 269 P C 1.442 178.780 177.300 0.063 0.000 1.145 269 P CA 0.848 63.977 63.100 0.050 0.000 0.795 269 P CB 0.287 32.012 31.700 0.041 0.000 0.775 270 L N -1.442 119.804 121.223 0.039 0.000 2.131 270 L HA -0.088 4.241 4.340 -0.019 0.000 0.210 270 L C 1.214 178.118 176.870 0.057 0.000 1.092 270 L CA 0.714 55.575 54.840 0.034 0.000 0.759 270 L CB -0.485 41.554 42.059 -0.033 0.000 0.903 270 L HN -0.055 nan 8.230 nan 0.000 0.435 271 I N 1.104 121.702 120.570 0.048 0.000 2.379 271 I HA 0.112 4.271 4.170 -0.019 0.000 0.290 271 I C -0.251 176.023 176.117 0.261 0.000 1.063 271 I CA 0.123 61.483 61.300 0.099 0.000 1.351 271 I CB 0.469 38.482 38.000 0.023 0.000 1.410 271 I HN 0.056 nan 8.210 nan 0.000 0.505 272 L N 5.015 126.507 121.223 0.449 0.000 2.279 272 L HA 0.379 4.708 4.340 -0.019 0.000 0.262 272 L C 1.471 178.465 176.870 0.206 0.000 1.019 272 L CA -0.750 54.227 54.840 0.228 0.000 0.823 272 L CB 1.362 43.507 42.059 0.144 0.000 1.358 272 L HN 0.473 nan 8.230 nan 0.000 0.432 273 E N 1.037 121.320 120.200 0.138 0.000 2.086 273 E HA -0.275 4.063 4.350 -0.019 0.000 0.200 273 E C 1.779 178.518 176.600 0.231 0.000 1.012 273 E CA 2.182 58.641 56.400 0.098 0.000 0.812 273 E CB -0.109 29.622 29.700 0.052 0.000 0.743 273 E HN 0.770 nan 8.360 nan 0.000 0.453 274 H N -1.716 117.405 119.070 0.086 0.000 2.521 274 H HA -0.068 4.476 4.556 -0.019 0.000 0.286 274 H C 1.337 176.757 175.328 0.153 0.000 1.034 274 H CA 1.406 57.507 56.048 0.089 0.000 1.278 274 H CB -0.808 28.874 29.762 -0.133 0.000 1.386 274 H HN 0.397 nan 8.280 nan 0.000 0.567 275 H N -0.242 118.686 119.070 -0.237 0.000 2.524 275 H HA 0.035 4.579 4.556 -0.020 0.000 0.282 275 H C 0.411 175.703 175.328 -0.061 0.000 1.016 275 H CA 0.367 56.302 56.048 -0.188 0.000 1.270 275 H CB 0.116 29.708 29.762 -0.283 0.000 1.394 275 H HN 0.442 nan 8.280 nan 0.000 0.568 276 H N -0.750 118.364 119.070 0.073 0.000 2.509 276 H HA 0.109 4.653 4.556 -0.020 0.000 0.360 276 H C 0.395 175.664 175.328 -0.099 0.000 1.398 276 H CA -0.431 55.616 56.048 -0.002 0.000 1.429 276 H CB 0.282 29.993 29.762 -0.086 0.000 1.611 276 H HN 0.410 nan 8.280 nan 0.000 0.606 277 H N -1.325 117.726 119.070 -0.031 0.000 2.690 277 H HA 0.301 4.846 4.556 -0.019 0.000 0.365 277 H C -0.938 174.128 175.328 -0.436 0.000 1.142 277 H CA -0.351 55.635 56.048 -0.104 0.000 1.417 277 H CB 0.311 30.108 29.762 0.058 0.000 1.446 277 H HN 0.591 nan 8.280 nan 0.000 0.599 278 H N 1.452 120.448 119.070 -0.122 0.000 3.108 278 H HA 0.295 4.840 4.556 -0.018 0.000 0.329 278 H C -0.911 174.356 175.328 -0.101 0.000 0.978 278 H CA -0.621 55.355 56.048 -0.119 0.000 1.413 278 H CB 0.501 30.219 29.762 -0.073 0.000 1.670 278 H HN 0.754 nan 8.280 nan 0.000 0.512 279 H N 0.000 119.195 119.070 0.208 0.000 2.539 279 H HA 0.000 4.545 4.556 -0.019 0.000 0.296 279 H CA 0.000 56.156 56.048 0.179 0.000 1.023 279 H CB 0.000 29.874 29.762 0.187 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496