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 2xkf_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXXGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXRDL KPANVFLDGK DATA SEQUENCE QNVKLGDFXX XXXXXXXXXX XXXFVGTPYY MSPEQMNRXS 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 0.000 174.697 174.600 0.161 0.000 1.055 3 S CA 0.000 58.299 58.200 0.165 0.000 1.107 3 S CB 0.000 63.259 63.200 0.099 0.000 0.593 4 R N 1.129 121.736 120.500 0.177 0.000 2.599 4 R HA 0.921 5.238 4.340 -0.038 0.000 0.295 4 R C 1.028 177.463 176.300 0.225 0.000 0.963 4 R CA 0.276 56.464 56.100 0.147 0.000 0.883 4 R CB 0.221 30.573 30.300 0.087 0.000 1.171 4 R HN 1.422 nan 8.270 nan 0.000 0.450 5 A N 0.717 123.624 122.820 0.143 0.000 2.032 5 A HA -0.180 4.117 4.320 -0.038 0.000 0.221 5 A C 1.644 179.387 177.584 0.266 0.000 1.165 5 A CA 1.984 54.114 52.037 0.156 0.000 0.645 5 A CB -0.274 18.600 19.000 -0.209 0.000 0.807 5 A HN 0.924 nan 8.150 nan 0.000 0.453 6 E N 0.005 120.293 120.200 0.147 0.000 2.268 6 E HA -0.152 4.175 4.350 -0.038 0.000 0.195 6 E C 0.720 177.345 176.600 0.041 0.000 0.995 6 E CA 0.873 57.326 56.400 0.089 0.000 0.836 6 E CB -0.192 29.537 29.700 0.048 0.000 0.763 6 E HN 0.566 nan 8.360 nan 0.000 0.491 7 D N -0.255 120.152 120.400 0.011 0.000 2.371 7 D HA -0.062 4.555 4.640 -0.038 0.000 0.221 7 D C -0.213 175.813 176.300 -0.456 0.000 0.986 7 D CA 0.981 54.833 54.000 -0.247 0.000 0.899 7 D CB 0.042 40.611 40.800 -0.385 0.000 0.902 7 D HN 0.202 nan 8.370 nan 0.000 0.530 8 Y N -0.048 120.236 120.300 -0.027 0.000 2.499 8 Y HA 0.401 4.928 4.550 -0.038 0.000 0.347 8 Y C 0.131 175.934 175.900 -0.161 0.000 0.987 8 Y CA -1.226 56.793 58.100 -0.136 0.000 1.044 8 Y CB 1.624 39.938 38.460 -0.243 0.000 1.245 8 Y HN -0.351 nan 8.280 nan 0.000 0.461 9 E N 1.459 121.616 120.200 -0.071 0.000 2.129 9 E HA 0.506 4.833 4.350 -0.038 0.000 0.268 9 E C -1.447 175.025 176.600 -0.213 0.000 0.900 9 E CA -0.707 55.633 56.400 -0.100 0.000 0.755 9 E CB 1.199 30.854 29.700 -0.074 0.000 1.117 9 E HN 0.505 nan 8.360 nan 0.000 0.410 10 V N 6.708 126.500 119.914 -0.204 0.000 2.540 10 V HA -0.079 4.019 4.120 -0.038 0.000 0.297 10 V C 1.342 177.343 176.094 -0.156 0.000 1.024 10 V CA 0.613 62.767 62.300 -0.242 0.000 1.105 10 V CB 0.476 32.269 31.823 -0.050 0.000 0.938 10 V HN 0.857 nan 8.190 nan 0.000 0.482 11 L N 5.131 126.216 121.223 -0.231 0.000 2.121 11 L HA 0.220 4.537 4.340 -0.038 0.000 0.200 11 L C 0.346 177.243 176.870 0.046 0.000 1.077 11 L CA 0.889 55.658 54.840 -0.120 0.000 0.766 11 L CB -0.015 41.910 42.059 -0.224 0.000 0.931 11 L HN 0.846 nan 8.230 nan 0.000 0.452 12 Y N -4.194 116.064 120.300 -0.071 0.000 2.732 12 Y HA 0.368 4.895 4.550 -0.038 0.000 0.342 12 Y C -0.746 175.153 175.900 -0.002 0.000 1.203 12 Y CA -1.544 56.542 58.100 -0.023 0.000 1.092 12 Y CB 0.195 38.645 38.460 -0.017 0.000 1.345 12 Y HN -0.332 nan 8.280 nan 0.000 0.458 13 T N 2.895 117.595 114.554 0.242 0.000 2.851 13 T HA 0.359 4.686 4.350 -0.038 0.000 0.298 13 T C 1.064 175.916 174.700 0.254 0.000 0.977 13 T CA -0.056 62.151 62.100 0.179 0.000 1.126 13 T CB 0.615 69.579 68.868 0.160 0.000 0.916 13 T HN 0.674 nan 8.240 nan 0.000 0.529 14 I N 1.490 122.162 120.570 0.170 0.000 2.368 14 I HA 0.281 4.428 4.170 -0.038 0.000 0.238 14 I C 1.500 177.718 176.117 0.169 0.000 1.076 14 I CA 0.382 61.803 61.300 0.202 0.000 1.397 14 I CB 0.002 38.101 38.000 0.165 0.000 1.141 14 I HN 0.666 nan 8.210 nan 0.000 0.430 15 G N -0.528 108.359 108.800 0.144 0.000 2.619 15 G HA2 0.624 4.561 3.960 -0.038 0.000 0.296 15 G HA3 0.624 4.561 3.960 -0.038 0.000 0.296 15 G C -1.100 173.866 174.900 0.110 0.000 1.334 15 G CA -0.153 45.022 45.100 0.124 0.000 0.934 15 G HN -0.032 nan 8.290 nan 0.000 0.476 21 R N -0.741 119.786 120.500 0.045 0.000 2.459 21 R HA 0.558 4.875 4.340 -0.038 0.000 0.281 21 R C -0.619 175.768 176.300 0.146 0.000 1.050 21 R CA -0.294 55.866 56.100 0.099 0.000 1.055 21 R CB 1.510 31.884 30.300 0.124 0.000 1.045 21 R HN 0.431 nan 8.270 nan 0.000 0.495 22 C N 2.498 121.890 119.300 0.154 0.000 2.329 22 C HA 0.358 4.795 4.460 -0.038 0.000 0.329 22 C C -0.411 174.676 174.990 0.162 0.000 1.275 22 C CA -0.380 58.744 59.018 0.177 0.000 1.726 22 C CB 0.904 28.725 27.740 0.134 0.000 2.291 22 C HN 0.686 nan 8.230 nan 0.000 0.514 23 Q N 2.073 121.972 119.800 0.166 0.000 2.359 23 Q HA 0.361 4.678 4.340 -0.038 0.000 0.274 23 Q C -1.038 174.805 176.000 -0.263 0.000 1.074 23 Q CA -0.693 55.096 55.803 -0.023 0.000 0.810 23 Q CB 2.561 31.335 28.738 0.060 0.000 1.342 23 Q HN 0.597 nan 8.270 nan 0.000 0.427 24 K N 3.313 123.446 120.400 -0.446 0.000 2.322 24 K HA 0.403 4.700 4.320 -0.038 0.000 0.283 24 K C -0.550 175.681 176.600 -0.614 0.000 1.042 24 K CA -0.069 55.852 56.287 -0.609 0.000 0.958 24 K CB 0.413 32.337 32.500 -0.960 0.000 0.984 24 K HN 0.609 nan 8.250 nan 0.000 0.473 25 I N 0.272 120.505 120.570 -0.563 0.000 2.934 25 I HA 0.552 4.699 4.170 -0.038 0.000 0.306 25 I C -1.302 174.616 176.117 -0.332 0.000 1.110 25 I CA -1.263 59.712 61.300 -0.543 0.000 1.019 25 I CB 2.196 39.676 38.000 -0.867 0.000 1.227 25 I HN 0.579 nan 8.210 nan 0.000 0.434 26 R N 3.758 124.118 120.500 -0.234 0.000 2.439 26 R HA 0.431 4.748 4.340 -0.038 0.000 0.310 26 R C -0.756 175.493 176.300 -0.086 0.000 0.955 26 R CA -0.772 55.243 56.100 -0.142 0.000 0.853 26 R CB 1.667 31.886 30.300 -0.135 0.000 1.171 26 R HN 0.860 nan 8.270 nan 0.000 0.449 27 R N 4.154 124.613 120.500 -0.069 0.000 2.401 27 R HA 0.025 4.342 4.340 -0.038 0.000 0.299 27 R C 0.274 176.446 176.300 -0.215 0.000 1.064 27 R CA 0.270 56.244 56.100 -0.211 0.000 1.000 27 R CB 0.746 30.934 30.300 -0.187 0.000 0.973 27 R HN 0.720 nan 8.270 nan 0.000 0.438 28 K N 1.450 121.692 120.400 -0.263 0.000 2.097 28 K HA -0.142 4.155 4.320 -0.038 0.000 0.206 28 K C 2.026 178.539 176.600 -0.144 0.000 1.049 28 K CA 1.937 58.120 56.287 -0.172 0.000 0.933 28 K CB 0.047 32.452 32.500 -0.159 0.000 0.717 28 K HN 0.724 nan 8.250 nan 0.000 0.442 29 S N 1.706 117.304 115.700 -0.171 0.000 2.370 29 S HA -0.172 4.275 4.470 -0.038 0.000 0.226 29 S C 1.386 175.930 174.600 -0.094 0.000 1.033 29 S CA 1.799 59.925 58.200 -0.123 0.000 1.011 29 S CB -0.229 62.894 63.200 -0.128 0.000 0.852 29 S HN 0.440 nan 8.310 nan 0.000 0.457 30 D N -1.437 118.903 120.400 -0.100 0.000 2.520 30 D HA 0.279 4.896 4.640 -0.038 0.000 0.223 30 D C 1.254 177.513 176.300 -0.069 0.000 1.186 30 D CA 0.458 54.413 54.000 -0.074 0.000 0.821 30 D CB -0.319 40.441 40.800 -0.067 0.000 1.072 30 D HN 0.641 nan 8.370 nan 0.000 0.518 31 G N 1.009 109.759 108.800 -0.083 0.000 2.159 31 G HA2 -0.342 3.595 3.960 -0.038 0.000 0.256 31 G HA3 -0.342 3.595 3.960 -0.038 0.000 0.256 31 G C 0.248 175.105 174.900 -0.072 0.000 0.977 31 G CA 0.279 45.335 45.100 -0.074 0.000 0.652 31 G HN 0.581 nan 8.290 nan 0.000 0.531 32 K N 1.092 121.445 120.400 -0.078 0.000 2.484 32 K HA 0.329 4.626 4.320 -0.038 0.000 0.280 32 K C 0.873 177.427 176.600 -0.076 0.000 1.013 32 K CA -0.220 56.023 56.287 -0.072 0.000 1.029 32 K CB 0.067 32.511 32.500 -0.093 0.000 0.902 32 K HN 0.136 nan 8.250 nan 0.000 0.481 33 I N 6.954 127.486 120.570 -0.063 0.000 2.371 33 I HA 0.254 4.401 4.170 -0.038 0.000 0.290 33 I C 0.268 176.350 176.117 -0.059 0.000 1.028 33 I CA -0.164 61.077 61.300 -0.098 0.000 1.345 33 I CB -0.155 37.785 38.000 -0.100 0.000 1.407 33 I HN 0.639 nan 8.210 nan 0.000 0.501 34 L N 6.151 127.304 121.223 -0.117 0.000 2.503 34 L HA 0.743 5.060 4.340 -0.038 0.000 0.248 34 L C -0.485 176.313 176.870 -0.119 0.000 1.126 34 L CA -0.971 53.843 54.840 -0.043 0.000 0.929 34 L CB 2.090 44.120 42.059 -0.049 0.000 1.544 34 L HN 0.409 nan 8.230 nan 0.000 0.404 35 V N -2.468 117.428 119.914 -0.030 0.000 3.102 35 V HA 0.811 4.908 4.120 -0.038 0.000 0.312 35 V C -2.073 174.048 176.094 0.044 0.000 1.135 35 V CA -0.432 61.823 62.300 -0.075 0.000 1.022 35 V CB 2.157 34.004 31.823 0.040 0.000 1.056 35 V HN 0.843 nan 8.190 nan 0.000 0.436 36 W N 1.287 122.577 121.300 -0.016 0.000 3.033 36 W HA 0.804 5.441 4.660 -0.039 0.000 0.336 36 W C -1.141 175.427 176.519 0.082 0.000 1.173 36 W CA -2.086 55.280 57.345 0.035 0.000 1.185 36 W CB 1.426 30.890 29.460 0.007 0.000 1.425 36 W HN 0.892 nan 8.180 nan 0.000 0.536 37 K N 1.931 122.549 120.400 0.363 0.000 2.235 37 K HA 0.303 4.600 4.320 -0.038 0.000 0.266 37 K C -0.638 175.968 176.600 0.010 0.000 0.980 37 K CA -0.295 56.107 56.287 0.192 0.000 0.849 37 K CB 1.221 33.802 32.500 0.135 0.000 1.098 37 K HN 0.668 nan 8.250 nan 0.000 0.445 38 E N 4.490 124.656 120.200 -0.057 0.000 2.152 38 E HA 0.161 4.488 4.350 -0.038 0.000 0.285 38 E C -0.773 175.693 176.600 -0.224 0.000 1.043 38 E CA -0.623 55.590 56.400 -0.311 0.000 0.839 38 E CB 0.904 30.458 29.700 -0.243 0.000 1.069 38 E HN 0.254 nan 8.360 nan 0.000 0.399 39 L N 3.567 124.627 121.223 -0.271 0.000 2.298 39 L HA 0.237 4.554 4.340 -0.038 0.000 0.284 39 L C -0.020 176.752 176.870 -0.164 0.000 1.013 39 L CA -0.393 54.361 54.840 -0.144 0.000 0.824 39 L CB 1.158 43.179 42.059 -0.064 0.000 1.221 39 L HN 0.523 nan 8.230 nan 0.000 0.418 40 D N 3.561 123.865 120.400 -0.159 0.000 2.441 40 D HA 0.036 4.653 4.640 -0.038 0.000 0.221 40 D C 0.469 176.670 176.300 -0.164 0.000 1.156 40 D CA -0.294 53.566 54.000 -0.233 0.000 0.896 40 D CB 0.699 41.381 40.800 -0.195 0.000 1.028 40 D HN 0.476 nan 8.370 nan 0.000 0.509 41 Y N 1.651 121.893 120.300 -0.098 0.000 2.462 41 Y HA 0.381 4.908 4.550 -0.039 0.000 0.293 41 Y C 1.724 177.591 175.900 -0.054 0.000 1.195 41 Y CA -0.474 57.584 58.100 -0.070 0.000 1.276 41 Y CB -0.071 38.347 38.460 -0.070 0.000 1.082 41 Y HN 0.247 nan 8.280 nan 0.000 0.514 42 G N 0.226 108.863 108.800 -0.272 0.000 2.448 42 G HA2 -0.194 3.743 3.960 -0.038 0.000 0.219 42 G HA3 -0.194 3.743 3.960 -0.038 0.000 0.219 42 G C 1.326 176.200 174.900 -0.043 0.000 1.127 42 G CA 0.965 45.959 45.100 -0.177 0.000 0.766 42 G HN 0.431 nan 8.290 nan 0.000 0.552 43 S N 0.223 115.906 115.700 -0.029 0.000 2.568 43 S HA 0.393 4.840 4.470 -0.038 0.000 0.232 43 S C 0.582 175.190 174.600 0.013 0.000 0.975 43 S CA -0.292 57.902 58.200 -0.009 0.000 0.949 43 S CB 0.075 63.263 63.200 -0.020 0.000 0.829 43 S HN 0.261 nan 8.310 nan 0.000 0.479 44 M N 2.020 121.646 119.600 0.043 0.000 2.342 44 M HA 0.263 4.720 4.480 -0.038 0.000 0.332 44 M C 0.847 177.172 176.300 0.041 0.000 1.166 44 M CA -0.438 54.890 55.300 0.046 0.000 1.086 44 M CB 1.080 33.724 32.600 0.073 0.000 1.541 44 M HN 0.142 nan 8.290 nan 0.000 0.462 45 T N -2.082 112.485 114.554 0.021 0.000 2.754 45 T HA 0.201 4.528 4.350 -0.038 0.000 0.286 45 T C 0.762 175.466 174.700 0.007 0.000 0.997 45 T CA -0.547 61.560 62.100 0.013 0.000 0.982 45 T CB 0.773 69.643 68.868 0.003 0.000 1.027 45 T HN 0.727 nan 8.240 nan 0.000 0.529 46 E N 0.240 120.439 120.200 -0.001 0.000 2.150 46 E HA -0.026 4.301 4.350 -0.038 0.000 0.193 46 E C 2.420 179.007 176.600 -0.020 0.000 0.985 46 E CA 0.899 57.291 56.400 -0.014 0.000 0.814 46 E CB -0.334 29.358 29.700 -0.013 0.000 0.752 46 E HN 0.774 nan 8.360 nan 0.000 0.466 47 A N 1.414 124.226 122.820 -0.014 0.000 1.969 47 A HA -0.201 4.096 4.320 -0.038 0.000 0.218 47 A C 1.850 179.424 177.584 -0.017 0.000 1.169 47 A CA 1.196 53.224 52.037 -0.016 0.000 0.635 47 A CB -0.242 18.751 19.000 -0.011 0.000 0.810 47 A HN 0.144 nan 8.150 nan 0.000 0.445 48 E N -0.495 119.697 120.200 -0.013 0.000 2.152 48 E HA -0.126 4.201 4.350 -0.038 0.000 0.192 48 E C 1.939 178.526 176.600 -0.022 0.000 0.983 48 E CA 1.025 57.418 56.400 -0.011 0.000 0.818 48 E CB -0.058 29.642 29.700 -0.000 0.000 0.758 48 E HN 0.547 nan 8.360 nan 0.000 0.467 49 K N 0.567 120.947 120.400 -0.033 0.000 2.062 49 K HA -0.157 4.140 4.320 -0.038 0.000 0.205 49 K C 2.619 179.174 176.600 -0.075 0.000 1.051 49 K CA 1.578 57.822 56.287 -0.072 0.000 0.941 49 K CB -0.112 32.324 32.500 -0.106 0.000 0.719 49 K HN 0.083 nan 8.250 nan 0.000 0.440 50 Q N 0.643 120.410 119.800 -0.055 0.000 2.096 50 Q HA -0.186 4.131 4.340 -0.038 0.000 0.204 50 Q C 1.957 177.932 176.000 -0.042 0.000 0.982 50 Q CA 2.172 57.946 55.803 -0.048 0.000 0.850 50 Q CB -0.680 28.036 28.738 -0.036 0.000 0.901 50 Q HN 0.372 nan 8.270 nan 0.000 0.422 51 M N -0.201 119.378 119.600 -0.034 0.000 2.065 51 M HA -0.058 4.399 4.480 -0.038 0.000 0.259 51 M C 2.139 178.419 176.300 -0.034 0.000 1.069 51 M CA 1.905 57.188 55.300 -0.028 0.000 1.110 51 M CB -0.281 32.307 32.600 -0.020 0.000 1.328 51 M HN 0.487 nan 8.290 nan 0.000 0.405 52 L N -0.489 120.709 121.223 -0.040 0.000 2.079 52 L HA -0.132 4.185 4.340 -0.038 0.000 0.210 52 L C 2.124 178.959 176.870 -0.058 0.000 1.081 52 L CA 1.592 56.404 54.840 -0.047 0.000 0.752 52 L CB -0.844 41.184 42.059 -0.051 0.000 0.896 52 L HN 0.222 nan 8.230 nan 0.000 0.433 53 V N -1.275 118.599 119.914 -0.066 0.000 2.343 53 V HA -0.271 3.826 4.120 -0.038 0.000 0.247 53 V C 2.747 178.811 176.094 -0.050 0.000 1.051 53 V CA 1.798 64.060 62.300 -0.064 0.000 1.036 53 V CB -0.504 31.279 31.823 -0.067 0.000 0.654 53 V HN 0.635 nan 8.190 nan 0.000 0.451 54 S N -0.496 115.178 115.700 -0.043 0.000 2.359 54 S HA -0.260 4.187 4.470 -0.038 0.000 0.224 54 S C 1.938 176.513 174.600 -0.042 0.000 1.035 54 S CA 2.103 60.281 58.200 -0.037 0.000 1.018 54 S CB -0.258 62.924 63.200 -0.031 0.000 0.876 54 S HN 0.742 nan 8.310 nan 0.000 0.448 55 E N -0.085 120.088 120.200 -0.044 0.000 2.110 55 E HA -0.080 4.247 4.350 -0.038 0.000 0.193 55 E C 2.079 178.634 176.600 -0.075 0.000 0.988 55 E CA 1.296 57.665 56.400 -0.052 0.000 0.804 55 E CB -0.137 29.538 29.700 -0.041 0.000 0.745 55 E HN 0.370 nan 8.360 nan 0.000 0.458 56 V N 2.009 121.881 119.914 -0.070 0.000 2.548 56 V HA -0.166 3.931 4.120 -0.038 0.000 0.249 56 V C 1.657 177.713 176.094 -0.063 0.000 1.055 56 V CA 1.277 63.531 62.300 -0.077 0.000 1.065 56 V CB -0.349 31.440 31.823 -0.057 0.000 0.681 56 V HN 0.252 nan 8.190 nan 0.000 0.462 57 N N 0.511 119.181 118.700 -0.050 0.000 2.331 57 N HA -0.077 4.640 4.740 -0.038 0.000 0.180 57 N C 1.754 177.235 175.510 -0.048 0.000 1.019 57 N CA 1.647 54.674 53.050 -0.037 0.000 0.881 57 N CB -0.369 38.100 38.487 -0.030 0.000 0.972 57 N HN 0.493 nan 8.380 nan 0.000 0.435 58 L N 0.205 121.388 121.223 -0.066 0.000 2.156 58 L HA 0.147 4.464 4.340 -0.038 0.000 0.208 58 L C 2.449 179.247 176.870 -0.120 0.000 1.095 58 L CA 1.118 55.908 54.840 -0.083 0.000 0.770 58 L CB -1.614 40.395 42.059 -0.083 0.000 0.914 58 L HN 0.102 nan 8.230 nan 0.000 0.439 59 L N 0.039 121.173 121.223 -0.148 0.000 2.093 59 L HA -0.156 4.161 4.340 -0.038 0.000 0.208 59 L C 3.472 180.308 176.870 -0.057 0.000 1.085 59 L CA 1.433 56.149 54.840 -0.206 0.000 0.755 59 L CB -0.784 41.033 42.059 -0.402 0.000 0.904 59 L HN 0.583 nan 8.230 nan 0.000 0.435 60 R N 0.587 121.070 120.500 -0.029 0.000 2.152 60 R HA -0.123 4.194 4.340 -0.038 0.000 0.232 60 R C 2.070 178.374 176.300 0.007 0.000 1.117 60 R CA 1.684 57.797 56.100 0.021 0.000 0.981 60 R CB -1.823 28.489 30.300 0.021 0.000 0.870 60 R HN 0.587 nan 8.270 nan 0.000 0.451 61 E N 0.361 120.548 120.200 -0.021 0.000 2.371 61 E HA 0.316 4.643 4.350 -0.038 0.000 0.194 61 E C 1.068 177.648 176.600 -0.033 0.000 1.012 61 E CA 0.349 56.734 56.400 -0.025 0.000 0.860 61 E CB -0.085 29.595 29.700 -0.034 0.000 0.811 61 E HN 0.616 nan 8.360 nan 0.000 0.502 62 L N 2.004 123.199 121.223 -0.047 0.000 2.454 62 L HA 0.217 4.534 4.340 -0.038 0.000 0.284 62 L C -0.283 176.581 176.870 -0.010 0.000 1.139 62 L CA 0.029 54.834 54.840 -0.059 0.000 0.911 62 L CB 0.573 42.545 42.059 -0.144 0.000 1.262 62 L HN 0.131 nan 8.230 nan 0.000 0.453 63 K N 3.700 124.103 120.400 0.005 0.000 2.425 63 K HA 0.481 4.778 4.320 -0.038 0.000 0.259 63 K C -0.920 175.721 176.600 0.068 0.000 0.978 63 K CA -0.704 55.589 56.287 0.009 0.000 0.883 63 K CB 1.656 34.153 32.500 -0.006 0.000 1.110 63 K HN 0.397 nan 8.250 nan 0.000 0.436 64 H N 3.021 122.049 119.070 -0.070 0.000 3.123 64 H HA 0.110 4.643 4.556 -0.037 0.000 0.346 64 H C -2.511 172.741 175.328 -0.126 0.000 1.138 64 H CA -1.471 54.527 56.048 -0.083 0.000 1.273 64 H CB 2.381 32.106 29.762 -0.062 0.000 1.926 64 H HN 0.211 nan 8.280 nan 0.000 0.524 65 P HA -0.066 nan 4.420 nan 0.000 0.218 65 P C 0.138 177.344 177.300 -0.157 0.000 1.146 65 P CA 1.377 64.201 63.100 -0.460 0.000 0.813 65 P CB 0.274 31.230 31.700 -1.240 0.000 0.778 66 N N -1.243 117.561 118.700 0.173 0.000 2.251 66 N HA 0.222 4.939 4.740 -0.038 0.000 0.217 66 N C -0.156 175.457 175.510 0.172 0.000 1.124 66 N CA -0.081 53.081 53.050 0.187 0.000 0.843 66 N CB 0.195 38.807 38.487 0.209 0.000 1.024 66 N HN 0.135 nan 8.380 nan 0.000 0.501 67 I N 0.758 121.431 120.570 0.171 0.000 2.498 67 I HA 0.231 4.378 4.170 -0.038 0.000 0.290 67 I C -0.147 176.011 176.117 0.068 0.000 1.032 67 I CA -1.202 60.202 61.300 0.173 0.000 1.073 67 I CB 2.332 40.429 38.000 0.162 0.000 1.251 67 I HN -0.244 nan 8.210 nan 0.000 0.426 68 V N 5.249 125.192 119.914 0.047 0.000 2.583 68 V HA -0.109 3.988 4.120 -0.038 0.000 0.302 68 V C 0.656 176.439 176.094 -0.518 0.000 1.033 68 V CA 0.357 62.508 62.300 -0.248 0.000 1.194 68 V CB -0.186 31.414 31.823 -0.372 0.000 0.879 68 V HN 0.619 nan 8.190 nan 0.000 0.482 69 R N 5.313 125.531 120.500 -0.471 0.000 2.248 69 R HA 0.224 4.541 4.340 -0.038 0.000 0.328 69 R C -1.134 174.752 176.300 -0.690 0.000 1.067 69 R CA -0.016 55.775 56.100 -0.515 0.000 0.924 69 R CB -0.011 29.975 30.300 -0.523 0.000 1.013 69 R HN 0.557 nan 8.270 nan 0.000 0.454 70 Y N 5.780 125.946 120.300 -0.222 0.000 2.518 70 Y HA 0.174 4.701 4.550 -0.038 0.000 0.344 70 Y C 0.186 176.017 175.900 -0.115 0.000 0.982 70 Y CA -0.355 57.680 58.100 -0.109 0.000 1.234 70 Y CB 0.541 38.990 38.460 -0.019 0.000 1.114 70 Y HN 0.637 nan 8.280 nan 0.000 0.515 71 Y N 0.137 120.526 120.300 0.149 0.000 2.176 71 Y HA -0.069 4.458 4.550 -0.038 0.000 0.291 71 Y C 1.069 177.043 175.900 0.123 0.000 1.122 71 Y CA 1.201 59.370 58.100 0.116 0.000 1.128 71 Y CB 0.358 38.879 38.460 0.101 0.000 1.005 71 Y HN 0.422 nan 8.280 nan 0.000 0.509 72 D N -1.609 118.976 120.400 0.308 0.000 2.610 72 D HA 0.326 4.943 4.640 -0.038 0.000 0.271 72 D C -1.226 175.176 176.300 0.170 0.000 1.174 72 D CA -0.826 53.305 54.000 0.218 0.000 0.949 72 D CB 1.601 42.538 40.800 0.227 0.000 1.430 72 D HN 0.091 nan 8.370 nan 0.000 0.467 73 R N 0.861 121.440 120.500 0.131 0.000 2.673 73 R HA 0.719 5.036 4.340 -0.038 0.000 0.281 73 R C -1.304 175.057 176.300 0.101 0.000 0.991 73 R CA -0.726 55.435 56.100 0.101 0.000 0.896 73 R CB 1.116 31.452 30.300 0.060 0.000 1.201 73 R HN 0.376 nan 8.270 nan 0.000 0.457 74 I N 3.329 123.964 120.570 0.109 0.000 2.569 74 I HA 0.359 4.506 4.170 -0.038 0.000 0.290 74 I C -0.939 175.266 176.117 0.146 0.000 1.088 74 I CA -1.282 60.093 61.300 0.125 0.000 1.047 74 I CB 2.307 40.371 38.000 0.106 0.000 1.237 74 I HN 0.519 nan 8.210 nan 0.000 0.421 75 I N 5.032 125.673 120.570 0.117 0.000 2.354 75 I HA 0.251 4.398 4.170 -0.038 0.000 0.292 75 I C -0.101 176.108 176.117 0.153 0.000 0.989 75 I CA -0.045 61.332 61.300 0.129 0.000 1.188 75 I CB 1.218 39.257 38.000 0.064 0.000 1.342 75 I HN 0.439 nan 8.210 nan 0.000 0.457 76 D N 6.430 126.938 120.400 0.180 0.000 2.472 76 D HA 0.293 4.910 4.640 -0.038 0.000 0.234 76 D C 1.191 177.560 176.300 0.115 0.000 1.088 76 D CA -0.156 53.929 54.000 0.141 0.000 0.882 76 D CB 0.991 41.894 40.800 0.172 0.000 1.037 76 D HN 0.635 nan 8.370 nan 0.000 0.520 77 R N 1.758 122.328 120.500 0.117 0.000 2.120 77 R HA -0.131 4.186 4.340 -0.038 0.000 0.234 77 R C 2.024 178.358 176.300 0.057 0.000 1.123 77 R CA 2.135 58.309 56.100 0.123 0.000 0.975 77 R CB -1.657 28.700 30.300 0.095 0.000 0.866 77 R HN 0.587 nan 8.270 nan 0.000 0.446 78 T N -3.971 110.603 114.554 0.034 0.000 3.085 78 T HA 0.096 4.423 4.350 -0.038 0.000 0.263 78 T C 1.517 176.204 174.700 -0.022 0.000 1.127 78 T CA 1.221 63.327 62.100 0.010 0.000 1.103 78 T CB -0.371 68.508 68.868 0.018 0.000 0.921 78 T HN 0.651 nan 8.240 nan 0.000 0.510 79 N N 0.642 119.317 118.700 -0.041 0.000 2.184 79 N HA 0.266 4.983 4.740 -0.038 0.000 0.206 79 N C 1.118 176.489 175.510 -0.232 0.000 1.151 79 N CA 0.568 53.562 53.050 -0.094 0.000 0.878 79 N CB -0.352 38.106 38.487 -0.048 0.000 1.014 79 N HN 0.764 nan 8.380 nan 0.000 0.512 80 T N -2.374 112.003 114.554 -0.295 0.000 3.669 80 T HA -0.198 4.129 4.350 -0.038 0.000 0.371 80 T C -0.047 173.976 174.700 -1.128 0.000 0.763 80 T CA 1.225 62.829 62.100 -0.826 0.000 1.877 80 T CB -2.828 65.599 68.868 -0.736 0.000 1.799 80 T HN 0.485 nan 8.240 nan 0.000 0.720 81 T N 2.031 116.283 114.554 -0.505 0.000 2.792 81 T HA 0.644 4.971 4.350 -0.038 0.000 0.280 81 T C -0.237 174.313 174.700 -0.250 0.000 0.990 81 T CA -0.870 60.965 62.100 -0.441 0.000 0.960 81 T CB 1.575 70.129 68.868 -0.524 0.000 0.939 81 T HN 0.505 nan 8.240 nan 0.000 0.439 82 L N 4.381 125.503 121.223 -0.168 0.000 2.289 82 L HA 0.581 4.898 4.340 -0.038 0.000 0.285 82 L C -1.620 174.999 176.870 -0.417 0.000 1.049 82 L CA -0.590 54.178 54.840 -0.121 0.000 0.804 82 L CB 0.263 42.341 42.059 0.032 0.000 1.195 82 L HN 0.573 nan 8.230 nan 0.000 0.428 83 Y N 5.724 125.910 120.300 -0.190 0.000 2.328 83 Y HA 0.519 5.046 4.550 -0.038 0.000 0.337 83 Y C -0.198 175.640 175.900 -0.103 0.000 0.966 83 Y CA -0.925 56.990 58.100 -0.309 0.000 1.136 83 Y CB 1.381 39.450 38.460 -0.653 0.000 1.170 83 Y HN 0.318 nan 8.280 nan 0.000 0.470 84 I N 5.257 125.897 120.570 0.117 0.000 2.307 84 I HA 0.221 4.368 4.170 -0.038 0.000 0.289 84 I C -0.286 175.994 176.117 0.272 0.000 1.021 84 I CA -0.833 60.569 61.300 0.171 0.000 1.224 84 I CB 0.597 38.680 38.000 0.137 0.000 1.376 84 I HN 0.261 nan 8.210 nan 0.000 0.470 85 V N 8.116 128.184 119.914 0.257 0.000 2.498 85 V HA 0.518 4.615 4.120 -0.038 0.000 0.279 85 V C 0.472 176.760 176.094 0.324 0.000 1.048 85 V CA -0.402 62.049 62.300 0.252 0.000 0.967 85 V CB 1.159 33.057 31.823 0.125 0.000 0.988 85 V HN 0.820 nan 8.190 nan 0.000 0.473 86 M N 2.624 122.400 119.600 0.293 0.000 2.716 86 M HA 0.683 5.141 4.480 -0.038 0.000 0.278 86 M C -0.459 176.015 176.300 0.291 0.000 1.281 86 M CA -0.940 54.498 55.300 0.231 0.000 0.814 86 M CB 2.196 34.784 32.600 -0.021 0.000 1.719 86 M HN 0.677 nan 8.290 nan 0.000 0.457 87 E N 0.815 121.143 120.200 0.213 0.000 2.422 87 E HA 0.091 4.418 4.350 -0.038 0.000 0.260 87 E C -1.640 175.051 176.600 0.152 0.000 1.108 87 E CA -0.403 56.164 56.400 0.278 0.000 0.943 87 E CB 0.519 30.316 29.700 0.161 0.000 0.961 87 E HN 0.583 nan 8.360 nan 0.000 0.443 88 Y N 1.622 121.942 120.300 0.033 0.000 2.326 88 Y HA 0.288 4.815 4.550 -0.038 0.000 0.337 88 Y C -1.067 174.841 175.900 0.013 0.000 1.023 88 Y CA -1.733 56.363 58.100 -0.008 0.000 1.143 88 Y CB 0.937 39.386 38.460 -0.018 0.000 1.183 88 Y HN 0.572 nan 8.280 nan 0.000 0.485 89 C N 7.728 126.709 119.300 -0.532 0.000 2.184 89 C HA 0.176 4.613 4.460 -0.038 0.000 0.328 89 C C 1.336 175.907 174.990 -0.698 0.000 1.081 89 C CA -0.476 58.271 59.018 -0.451 0.000 1.533 89 C CB -1.259 26.396 27.740 -0.141 0.000 1.905 89 C HN 0.984 nan 8.230 nan 0.000 0.439 90 E N 1.319 121.009 120.200 -0.849 0.000 2.333 90 E HA -0.121 4.206 4.350 -0.038 0.000 0.198 90 E C 1.793 178.308 176.600 -0.141 0.000 1.007 90 E CA 1.452 57.502 56.400 -0.584 0.000 0.845 90 E CB 0.015 29.619 29.700 -0.161 0.000 0.766 90 E HN 0.758 nan 8.360 nan 0.000 0.507 91 G N 0.607 109.357 108.800 -0.083 0.000 2.650 91 G HA2 0.281 4.218 3.960 -0.038 0.000 0.214 91 G HA3 0.281 4.218 3.960 -0.038 0.000 0.214 91 G C 0.852 175.787 174.900 0.057 0.000 1.136 91 G CA 0.151 45.262 45.100 0.017 0.000 0.789 91 G HN 0.651 nan 8.290 nan 0.000 0.536 92 G N 0.624 109.476 108.800 0.086 0.000 2.593 92 G HA2 -0.047 3.890 3.960 -0.038 0.000 0.237 92 G HA3 -0.047 3.890 3.960 -0.038 0.000 0.237 92 G C -0.363 174.643 174.900 0.176 0.000 1.312 92 G CA 0.078 45.276 45.100 0.164 0.000 0.896 92 G HN 0.835 nan 8.290 nan 0.000 0.574 93 D N -0.731 119.700 120.400 0.051 0.000 2.440 93 D HA 0.549 5.166 4.640 -0.038 0.000 0.258 93 D C 1.759 177.978 176.300 -0.135 0.000 1.092 93 D CA -0.748 53.106 54.000 -0.244 0.000 1.016 93 D CB 0.772 41.299 40.800 -0.454 0.000 1.141 93 D HN 0.412 nan 8.370 nan 0.000 0.552 94 L N 0.001 121.115 121.223 -0.182 0.000 2.179 94 L HA -0.043 4.274 4.340 -0.038 0.000 0.208 94 L C 2.482 179.327 176.870 -0.041 0.000 1.096 94 L CA 1.096 55.905 54.840 -0.051 0.000 0.779 94 L CB -0.508 41.523 42.059 -0.047 0.000 0.922 94 L HN 0.606 nan 8.230 nan 0.000 0.443 95 A N 0.017 122.787 122.820 -0.084 0.000 1.873 95 A HA -0.260 4.037 4.320 -0.038 0.000 0.218 95 A C 2.478 180.044 177.584 -0.029 0.000 1.193 95 A CA 2.471 54.475 52.037 -0.055 0.000 0.629 95 A CB -0.758 18.202 19.000 -0.065 0.000 0.826 95 A HN 0.418 nan 8.150 nan 0.000 0.447 96 S N -0.603 115.083 115.700 -0.024 0.000 2.382 96 S HA -0.116 4.331 4.470 -0.038 0.000 0.228 96 S C 1.859 176.451 174.600 -0.014 0.000 1.027 96 S CA 1.292 59.487 58.200 -0.008 0.000 0.991 96 S CB -0.531 62.675 63.200 0.009 0.000 0.823 96 S HN 0.340 nan 8.310 nan 0.000 0.469 97 V N 2.184 122.089 119.914 -0.015 0.000 2.287 97 V HA -0.190 3.908 4.120 -0.038 0.000 0.248 97 V C 2.082 178.161 176.094 -0.025 0.000 1.053 97 V CA 1.635 63.915 62.300 -0.033 0.000 1.027 97 V CB -0.616 31.193 31.823 -0.024 0.000 0.646 97 V HN 0.461 nan 8.190 nan 0.000 0.447 98 I N 0.721 121.290 120.570 -0.002 0.000 2.252 98 I HA -0.230 3.918 4.170 -0.038 0.000 0.245 98 I C 2.723 178.835 176.117 -0.008 0.000 1.102 98 I CA 2.008 63.312 61.300 0.005 0.000 1.385 98 I CB -0.725 37.280 38.000 0.009 0.000 1.064 98 I HN 0.522 nan 8.210 nan 0.000 0.414 99 T N -1.125 113.421 114.554 -0.014 0.000 2.833 99 T HA -0.237 4.090 4.350 -0.038 0.000 0.269 99 T C 1.845 176.533 174.700 -0.020 0.000 1.054 99 T CA 1.304 63.395 62.100 -0.015 0.000 1.135 99 T CB -0.322 68.539 68.868 -0.011 0.000 0.869 99 T HN 0.282 nan 8.240 nan 0.000 0.466 100 K N 1.417 121.803 120.400 -0.024 0.000 2.057 100 K HA 0.000 4.297 4.320 -0.038 0.000 0.207 100 K C 2.604 179.178 176.600 -0.042 0.000 1.049 100 K CA 1.436 57.703 56.287 -0.033 0.000 0.931 100 K CB -0.892 31.584 32.500 -0.039 0.000 0.714 100 K HN 0.438 nan 8.250 nan 0.000 0.440 101 G N -0.118 108.658 108.800 -0.040 0.000 2.418 101 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.217 101 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.217 101 G C 1.397 176.256 174.900 -0.068 0.000 1.158 101 G CA 1.334 46.407 45.100 -0.046 0.000 0.771 101 G HN 0.343 nan 8.290 nan 0.000 0.545 102 T N 1.146 115.672 114.554 -0.048 0.000 2.652 102 T HA -0.056 4.271 4.350 -0.038 0.000 0.267 102 T C 2.838 177.502 174.700 -0.060 0.000 1.039 102 T CA 2.703 64.771 62.100 -0.054 0.000 1.153 102 T CB -0.409 68.442 68.868 -0.029 0.000 0.863 102 T HN 0.555 nan 8.240 nan 0.000 0.428 103 K N 1.941 122.314 120.400 -0.045 0.000 2.002 103 K HA -0.101 4.196 4.320 -0.038 0.000 0.209 103 K C 2.000 178.569 176.600 -0.052 0.000 1.048 103 K CA 1.544 57.807 56.287 -0.041 0.000 0.930 103 K CB -0.959 31.523 32.500 -0.029 0.000 0.714 103 K HN 0.427 nan 8.250 nan 0.000 0.438 104 E N -0.979 119.185 120.200 -0.059 0.000 2.463 104 E HA -0.062 4.265 4.350 -0.038 0.000 0.201 104 E C 1.184 177.730 176.600 -0.090 0.000 1.045 104 E CA 1.031 57.392 56.400 -0.066 0.000 0.872 104 E CB -0.482 29.180 29.700 -0.064 0.000 0.797 104 E HN 0.615 nan 8.360 nan 0.000 0.538 105 R N 1.015 121.446 120.500 -0.115 0.000 3.416 105 R HA -0.221 4.096 4.340 -0.038 0.000 0.263 105 R C 0.290 176.451 176.300 -0.232 0.000 1.053 105 R CA 1.699 57.697 56.100 -0.169 0.000 0.705 105 R CB -3.226 26.999 30.300 -0.124 0.000 1.124 105 R HN 0.261 nan 8.270 nan 0.000 0.444 106 Q N -0.405 119.259 119.800 -0.227 0.000 2.274 106 Q HA 0.655 4.972 4.340 -0.038 0.000 0.268 106 Q C -1.001 174.909 176.000 -0.150 0.000 1.015 106 Q CA -0.901 54.787 55.803 -0.192 0.000 0.775 106 Q CB 1.028 29.708 28.738 -0.097 0.000 1.256 106 Q HN 0.450 nan 8.270 nan 0.000 0.442 107 Y N 2.387 122.680 120.300 -0.012 0.000 2.397 107 Y HA 0.244 4.771 4.550 -0.038 0.000 0.335 107 Y C 0.312 176.235 175.900 0.040 0.000 1.213 107 Y CA -0.311 57.806 58.100 0.030 0.000 1.391 107 Y CB 0.541 39.011 38.460 0.016 0.000 1.293 107 Y HN 0.531 nan 8.280 nan 0.000 0.557 108 L N 2.991 124.397 121.223 0.304 0.000 2.417 108 L HA 0.138 4.455 4.340 -0.038 0.000 0.268 108 L C 0.081 177.115 176.870 0.272 0.000 1.158 108 L CA -0.671 54.285 54.840 0.194 0.000 0.819 108 L CB 0.228 42.399 42.059 0.186 0.000 1.112 108 L HN 0.532 nan 8.230 nan 0.000 0.458 109 D N 1.402 121.916 120.400 0.190 0.000 2.472 109 D HA -0.081 4.536 4.640 -0.038 0.000 0.237 109 D C 0.932 177.420 176.300 0.313 0.000 1.141 109 D CA 0.255 54.377 54.000 0.204 0.000 0.875 109 D CB 0.936 41.834 40.800 0.163 0.000 1.192 109 D HN 0.579 nan 8.370 nan 0.000 0.450 110 E N 1.594 121.966 120.200 0.288 0.000 2.118 110 E HA -0.232 4.095 4.350 -0.038 0.000 0.195 110 E C 1.154 177.857 176.600 0.172 0.000 0.992 110 E CA 1.066 57.633 56.400 0.279 0.000 0.804 110 E CB 0.270 30.114 29.700 0.239 0.000 0.741 110 E HN 0.339 nan 8.360 nan 0.000 0.458 111 E N -0.029 120.294 120.200 0.206 0.000 2.097 111 E HA -0.214 4.113 4.350 -0.038 0.000 0.196 111 E C 1.828 178.562 176.600 0.223 0.000 1.000 111 E CA 1.031 57.581 56.400 0.251 0.000 0.804 111 E CB -0.393 29.477 29.700 0.282 0.000 0.740 111 E HN 0.374 nan 8.360 nan 0.000 0.454 112 F N 1.157 121.162 119.950 0.090 0.000 2.146 112 F HA -0.176 4.328 4.527 -0.038 0.000 0.298 112 F C 2.227 178.025 175.800 -0.004 0.000 1.096 112 F CA 0.910 58.943 58.000 0.055 0.000 1.275 112 F CB -0.216 38.816 39.000 0.053 0.000 1.008 112 F HN -0.211 nan 8.300 nan 0.000 0.480 113 V N 0.935 120.829 119.914 -0.034 0.000 2.407 113 V HA -0.305 3.792 4.120 -0.038 0.000 0.248 113 V C 2.498 178.417 176.094 -0.292 0.000 1.055 113 V CA 1.868 64.040 62.300 -0.213 0.000 1.049 113 V CB -0.802 30.924 31.823 -0.162 0.000 0.662 113 V HN 0.384 nan 8.190 nan 0.000 0.455 114 L N -0.684 120.379 121.223 -0.267 0.000 2.083 114 L HA -0.157 4.160 4.340 -0.038 0.000 0.209 114 L C 2.803 179.409 176.870 -0.441 0.000 1.083 114 L CA 1.547 56.117 54.840 -0.451 0.000 0.752 114 L CB -0.605 40.991 42.059 -0.771 0.000 0.899 114 L HN 0.245 nan 8.230 nan 0.000 0.433 115 R N -0.448 119.881 120.500 -0.284 0.000 2.073 115 R HA -0.128 4.189 4.340 -0.038 0.000 0.234 115 R C 2.280 178.410 176.300 -0.283 0.000 1.134 115 R CA 1.327 57.309 56.100 -0.196 0.000 0.952 115 R CB -0.500 29.742 30.300 -0.098 0.000 0.850 115 R HN 0.167 nan 8.270 nan 0.000 0.433 116 V N 1.599 121.258 119.914 -0.426 0.000 2.295 116 V HA -0.310 3.787 4.120 -0.038 0.000 0.246 116 V C 2.427 178.364 176.094 -0.262 0.000 1.049 116 V CA 2.020 64.096 62.300 -0.374 0.000 1.024 116 V CB -0.453 31.085 31.823 -0.475 0.000 0.648 116 V HN 0.390 nan 8.190 nan 0.000 0.447 117 M N -0.086 119.352 119.600 -0.271 0.000 2.080 117 M HA -0.224 4.233 4.480 -0.038 0.000 0.260 117 M C 2.184 178.362 176.300 -0.203 0.000 1.068 117 M CA 2.597 57.763 55.300 -0.222 0.000 1.109 117 M CB -0.424 32.037 32.600 -0.232 0.000 1.342 117 M HN 0.409 nan 8.290 nan 0.000 0.405 118 T N 0.561 114.967 114.554 -0.245 0.000 2.674 118 T HA -0.181 4.146 4.350 -0.038 0.000 0.265 118 T C 1.755 176.323 174.700 -0.219 0.000 1.039 118 T CA 1.855 63.793 62.100 -0.271 0.000 1.150 118 T CB -0.314 68.325 68.868 -0.382 0.000 0.864 118 T HN 0.567 nan 8.240 nan 0.000 0.427 119 Q N 0.189 119.882 119.800 -0.179 0.000 2.172 119 Q HA 0.148 4.465 4.340 -0.038 0.000 0.200 119 Q C 2.405 178.369 176.000 -0.060 0.000 0.964 119 Q CA 0.747 56.497 55.803 -0.089 0.000 0.855 119 Q CB -0.216 28.489 28.738 -0.055 0.000 0.918 119 Q HN 0.445 nan 8.270 nan 0.000 0.444 120 L N 0.024 121.192 121.223 -0.093 0.000 2.156 120 L HA -0.125 4.192 4.340 -0.038 0.000 0.208 120 L C 2.196 179.016 176.870 -0.084 0.000 1.095 120 L CA 1.007 55.800 54.840 -0.078 0.000 0.770 120 L CB -0.395 41.611 42.059 -0.089 0.000 0.914 120 L HN 0.256 nan 8.230 nan 0.000 0.439 121 T N 0.242 114.740 114.554 -0.092 0.000 2.777 121 T HA -0.134 4.193 4.350 -0.038 0.000 0.266 121 T C 1.969 176.621 174.700 -0.080 0.000 1.040 121 T CA 1.074 63.126 62.100 -0.081 0.000 1.141 121 T CB -0.158 68.667 68.868 -0.072 0.000 0.868 121 T HN 0.181 nan 8.240 nan 0.000 0.444 122 L N 0.684 121.874 121.223 -0.055 0.000 2.141 122 L HA -0.033 4.284 4.340 -0.038 0.000 0.209 122 L C 2.966 179.734 176.870 -0.169 0.000 1.094 122 L CA 0.952 55.784 54.840 -0.014 0.000 0.763 122 L CB -0.588 41.544 42.059 0.122 0.000 0.908 122 L HN 0.237 nan 8.230 nan 0.000 0.437 123 A N -0.174 122.539 122.820 -0.179 0.000 1.877 123 A HA -0.210 4.088 4.320 -0.038 0.000 0.216 123 A C 2.173 179.599 177.584 -0.264 0.000 1.186 123 A CA 1.505 53.373 52.037 -0.282 0.000 0.620 123 A CB -0.671 18.276 19.000 -0.088 0.000 0.822 123 A HN 0.256 nan 8.150 nan 0.000 0.443 124 L N 0.053 121.143 121.223 -0.221 0.000 2.046 124 L HA -0.157 4.160 4.340 -0.038 0.000 0.208 124 L C 2.428 178.962 176.870 -0.560 0.000 1.077 124 L CA 2.423 57.047 54.840 -0.360 0.000 0.747 124 L CB -0.584 41.308 42.059 -0.279 0.000 0.896 124 L HN 0.532 nan 8.230 nan 0.000 0.432 125 K N -0.711 119.499 120.400 -0.315 0.000 2.103 125 K HA -0.273 4.024 4.320 -0.038 0.000 0.207 125 K C 2.061 178.572 176.600 -0.149 0.000 1.048 125 K CA 1.779 57.962 56.287 -0.174 0.000 0.930 125 K CB 0.001 32.470 32.500 -0.052 0.000 0.716 125 K HN 0.268 nan 8.250 nan 0.000 0.444 126 E N 0.407 120.471 120.200 -0.227 0.000 2.072 126 E HA -0.116 4.211 4.350 -0.038 0.000 0.190 126 E C 1.785 178.299 176.600 -0.143 0.000 0.982 126 E CA 1.521 57.807 56.400 -0.190 0.000 0.803 126 E CB -0.399 29.064 29.700 -0.395 0.000 0.755 126 E HN 0.391 nan 8.360 nan 0.000 0.453 127 C N 0.337 119.525 119.300 -0.188 0.000 2.413 127 C HA -0.105 4.332 4.460 -0.038 0.000 0.276 127 C C 2.414 177.416 174.990 0.021 0.000 1.248 127 C CA 1.281 60.239 59.018 -0.100 0.000 1.742 127 C CB -1.499 26.200 27.740 -0.068 0.000 2.017 127 C HN 0.578 nan 8.230 nan 0.000 0.481 128 H N -0.241 118.822 119.070 -0.011 0.000 2.357 128 H HA -0.133 4.400 4.556 -0.037 0.000 0.301 128 H C 2.579 177.904 175.328 -0.005 0.000 1.082 128 H CA 1.211 57.259 56.048 -0.001 0.000 1.342 128 H CB -0.135 29.630 29.762 0.006 0.000 1.389 128 H HN 0.383 nan 8.280 nan 0.000 0.511 129 R N 1.076 121.639 120.500 0.105 0.000 2.091 129 R HA -0.157 4.160 4.340 -0.038 0.000 0.238 129 R C 2.408 178.729 176.300 0.035 0.000 1.136 129 R CA 1.308 57.442 56.100 0.057 0.000 0.959 129 R CB 0.102 30.423 30.300 0.036 0.000 0.856 129 R HN 0.084 nan 8.270 nan 0.000 0.437 130 R N 0.382 120.893 120.500 0.017 0.000 2.148 130 R HA 0.006 4.323 4.340 -0.038 0.000 0.227 130 R C 1.514 177.819 176.300 0.008 0.000 1.103 130 R CA 0.896 56.995 56.100 -0.001 0.000 0.983 130 R CB -0.875 29.404 30.300 -0.034 0.000 0.874 130 R HN 0.617 nan 8.270 nan 0.000 0.451 141 D N 1.492 121.892 120.400 -0.001 0.000 2.536 141 D HA 0.018 4.635 4.640 -0.038 0.000 0.260 141 D C -0.593 175.695 176.300 -0.020 0.000 1.270 141 D CA 0.363 54.360 54.000 -0.006 0.000 0.934 141 D CB 0.229 41.014 40.800 -0.026 0.000 1.129 141 D HN 0.241 nan 8.370 nan 0.000 0.533 142 L N 5.243 126.491 121.223 0.041 0.000 2.397 142 L HA 0.230 4.547 4.340 -0.038 0.000 0.263 142 L C 0.005 176.941 176.870 0.110 0.000 1.136 142 L CA -0.124 54.754 54.840 0.063 0.000 1.019 142 L CB -0.341 41.780 42.059 0.104 0.000 1.352 142 L HN 0.296 nan 8.230 nan 0.000 0.420 143 K N 2.518 122.912 120.400 -0.011 0.000 2.480 143 K HA 0.680 4.978 4.320 -0.038 0.000 0.258 143 K C -2.565 173.985 176.600 -0.085 0.000 0.990 143 K CA -1.887 54.344 56.287 -0.093 0.000 0.857 143 K CB 0.889 33.225 32.500 -0.275 0.000 1.384 143 K HN -0.183 nan 8.250 nan 0.000 0.446 144 P HA -0.196 nan 4.420 nan 0.000 0.216 144 P C 0.887 178.064 177.300 -0.205 0.000 1.150 144 P CA 1.714 64.754 63.100 -0.101 0.000 0.837 144 P CB -0.009 31.657 31.700 -0.057 0.000 0.786 145 A N -1.147 121.561 122.820 -0.188 0.000 2.209 145 A HA -0.059 4.238 4.320 -0.038 0.000 0.212 145 A C 1.519 178.920 177.584 -0.306 0.000 1.158 145 A CA 1.087 52.996 52.037 -0.213 0.000 0.742 145 A CB -0.876 18.068 19.000 -0.094 0.000 0.790 145 A HN 0.115 nan 8.150 nan 0.000 0.472 146 N N -0.725 117.803 118.700 -0.287 0.000 2.204 146 N HA 0.214 4.931 4.740 -0.038 0.000 0.219 146 N C -0.822 174.514 175.510 -0.291 0.000 1.151 146 N CA 0.249 53.185 53.050 -0.190 0.000 0.867 146 N CB 1.093 39.524 38.487 -0.092 0.000 1.043 146 N HN 0.131 nan 8.380 nan 0.000 0.516 147 V N 1.461 121.037 119.914 -0.564 0.000 2.448 147 V HA 0.519 4.616 4.120 -0.038 0.000 0.295 147 V C -0.723 175.007 176.094 -0.607 0.000 1.025 147 V CA -0.674 61.406 62.300 -0.368 0.000 0.859 147 V CB 1.195 32.907 31.823 -0.185 0.000 0.988 147 V HN -0.092 nan 8.190 nan 0.000 0.431 148 F N 4.230 124.178 119.950 -0.003 0.000 2.579 148 F HA 0.752 5.256 4.527 -0.038 0.000 0.324 148 F C -0.193 175.611 175.800 0.006 0.000 1.058 148 F CA -0.917 57.083 58.000 0.001 0.000 0.944 148 F CB 1.809 40.800 39.000 -0.016 0.000 1.245 148 F HN 0.166 nan 8.300 nan 0.000 0.477 149 L N 1.881 123.217 121.223 0.188 0.000 2.362 149 L HA 0.469 4.786 4.340 -0.038 0.000 0.275 149 L C -0.728 176.178 176.870 0.060 0.000 0.998 149 L CA -0.991 53.922 54.840 0.122 0.000 0.820 149 L CB 1.630 43.773 42.059 0.139 0.000 1.270 149 L HN 0.619 nan 8.230 nan 0.000 0.415 150 D N 1.538 121.964 120.400 0.044 0.000 2.507 150 D HA 0.180 4.797 4.640 -0.038 0.000 0.280 150 D C 1.090 177.400 176.300 0.016 0.000 1.219 150 D CA -0.403 53.593 54.000 -0.007 0.000 1.085 150 D CB 0.685 41.493 40.800 0.014 0.000 1.134 150 D HN 0.500 nan 8.370 nan 0.000 0.583 151 G N -1.670 107.141 108.800 0.019 0.000 3.088 151 G HA2 0.014 3.951 3.960 -0.038 0.000 0.212 151 G HA3 0.014 3.951 3.960 -0.038 0.000 0.212 151 G C 0.501 175.442 174.900 0.067 0.000 1.173 151 G CA -0.248 44.878 45.100 0.044 0.000 0.779 151 G HN 0.373 nan 8.290 nan 0.000 0.540 152 K N -0.055 120.394 120.400 0.081 0.000 2.826 152 K HA 0.199 4.496 4.320 -0.038 0.000 0.206 152 K C 0.370 177.041 176.600 0.119 0.000 1.116 152 K CA -0.296 56.049 56.287 0.097 0.000 1.045 152 K CB 0.549 33.116 32.500 0.111 0.000 0.758 152 K HN 0.171 nan 8.250 nan 0.000 0.465 153 Q N 0.195 120.069 119.800 0.122 0.000 2.503 153 Q HA -0.182 4.135 4.340 -0.038 0.000 0.267 153 Q C -0.732 175.356 176.000 0.146 0.000 1.030 153 Q CA 0.516 56.411 55.803 0.154 0.000 1.041 153 Q CB -1.215 27.620 28.738 0.162 0.000 1.406 153 Q HN 0.383 nan 8.270 nan 0.000 0.524 154 N N 0.076 118.850 118.700 0.122 0.000 2.456 154 N HA 0.508 5.225 4.740 -0.038 0.000 0.296 154 N C -0.424 175.132 175.510 0.077 0.000 1.102 154 N CA -0.337 52.773 53.050 0.101 0.000 0.924 154 N CB 1.776 40.321 38.487 0.096 0.000 1.186 154 N HN -0.093 nan 8.380 nan 0.000 0.492 155 V N 1.706 121.649 119.914 0.048 0.000 2.448 155 V HA 0.419 4.517 4.120 -0.038 0.000 0.295 155 V C -0.252 175.871 176.094 0.048 0.000 1.025 155 V CA -0.637 61.680 62.300 0.029 0.000 0.859 155 V CB 1.409 33.203 31.823 -0.048 0.000 0.988 155 V HN 0.532 nan 8.190 nan 0.000 0.431 156 K N 3.831 124.284 120.400 0.087 0.000 2.443 156 K HA 0.589 4.886 4.320 -0.038 0.000 0.252 156 K C -1.191 175.509 176.600 0.167 0.000 0.933 156 K CA -0.767 55.590 56.287 0.117 0.000 0.792 156 K CB 2.447 35.008 32.500 0.103 0.000 1.185 156 K HN 0.492 nan 8.250 nan 0.000 0.425 157 L N 2.160 123.473 121.223 0.150 0.000 2.367 157 L HA 0.530 4.847 4.340 -0.038 0.000 0.275 157 L C 0.056 177.027 176.870 0.170 0.000 1.129 157 L CA 0.853 55.770 54.840 0.128 0.000 0.839 157 L CB 0.693 42.827 42.059 0.124 0.000 1.133 157 L HN 0.760 nan 8.230 nan 0.000 0.453 158 G N 2.276 111.122 108.800 0.077 0.000 2.798 158 G HA2 0.449 4.386 3.960 -0.038 0.000 0.286 158 G HA3 0.449 4.386 3.960 -0.038 0.000 0.286 158 G C -1.179 173.591 174.900 -0.216 0.000 1.389 158 G CA -0.400 44.745 45.100 0.076 0.000 0.894 158 G HN 0.641 nan 8.290 nan 0.000 0.488 159 D N -1.155 119.237 120.400 -0.014 0.000 3.729 159 D HA -0.154 4.463 4.640 -0.038 0.000 0.242 159 D C -0.755 175.391 176.300 -0.257 0.000 1.091 159 D CA 0.642 54.618 54.000 -0.040 0.000 1.096 159 D CB -0.977 39.849 40.800 0.043 0.000 0.901 159 D HN 0.200 nan 8.370 nan 0.000 0.416 177 V N 2.083 122.049 119.914 0.088 0.000 3.463 177 V HA 1.070 5.167 4.120 -0.038 0.000 0.302 177 V C 0.342 176.339 176.094 -0.161 0.000 1.097 177 V CA -0.154 62.023 62.300 -0.205 0.000 1.003 177 V CB 1.045 32.776 31.823 -0.154 0.000 1.229 177 V HN 1.879 nan 8.190 nan 0.000 0.444 178 G N 0.321 108.988 108.800 -0.222 0.000 2.674 178 G HA2 0.240 4.177 3.960 -0.038 0.000 0.686 178 G HA3 0.240 4.177 3.960 -0.038 0.000 0.686 178 G C -0.409 174.371 174.900 -0.199 0.000 1.195 178 G CA -0.336 44.675 45.100 -0.147 0.000 0.776 178 G HN 2.076 nan 8.290 nan 0.000 0.654 179 T N 0.111 114.509 114.554 -0.259 0.000 2.869 179 T HA 0.627 4.955 4.350 -0.038 0.000 0.295 179 T C -2.158 172.311 174.700 -0.385 0.000 0.987 179 T CA -1.359 60.512 62.100 -0.381 0.000 1.109 179 T CB 1.857 70.376 68.868 -0.583 0.000 0.932 179 T HN 0.407 nan 8.240 nan 0.000 0.518 180 P HA 0.243 nan 4.420 nan 0.000 0.231 180 P C 0.059 177.362 177.300 0.005 0.000 1.811 180 P CA -0.515 62.531 63.100 -0.091 0.000 1.051 180 P CB -0.538 31.135 31.700 -0.046 0.000 1.951 181 Y N -0.230 120.133 120.300 0.105 0.000 2.181 181 Y HA -0.250 4.278 4.550 -0.037 0.000 0.284 181 Y C 1.372 177.565 175.900 0.488 0.000 1.179 181 Y CA 1.711 59.966 58.100 0.259 0.000 1.179 181 Y CB -0.793 37.826 38.460 0.264 0.000 0.973 181 Y HN 0.275 nan 8.280 nan 0.000 0.519 182 Y N -1.604 118.858 120.300 0.270 0.000 2.457 182 Y HA 0.331 4.856 4.550 -0.041 0.000 0.263 182 Y C 1.439 177.549 175.900 0.349 0.000 1.164 182 Y CA -0.645 57.633 58.100 0.297 0.000 1.274 182 Y CB -1.317 37.257 38.460 0.190 0.000 1.097 182 Y HN 0.041 nan 8.280 nan 0.000 0.523 183 M N 1.032 120.829 119.600 0.329 0.000 2.364 183 M HA 0.341 4.798 4.480 -0.038 0.000 0.342 183 M C 0.858 177.083 176.300 -0.123 0.000 1.601 183 M CA -0.257 55.102 55.300 0.097 0.000 1.156 183 M CB -1.464 31.141 32.600 0.008 0.000 1.912 183 M HN 0.363 nan 8.290 nan 0.000 0.460 184 S N 3.401 118.870 115.700 -0.386 0.000 2.579 184 S HA 0.437 4.884 4.470 -0.038 0.000 0.275 184 S C -1.789 172.344 174.600 -0.778 0.000 1.345 184 S CA -0.750 56.769 58.200 -1.136 0.000 1.031 184 S CB 0.372 63.042 63.200 -0.883 0.000 0.892 184 S HN 0.630 nan 8.310 nan 0.000 0.529 185 P HA -0.121 nan 4.420 nan 0.000 0.217 185 P C 0.881 177.966 177.300 -0.357 0.000 1.148 185 P CA 1.392 64.160 63.100 -0.553 0.000 0.828 185 P CB -0.013 31.359 31.700 -0.547 0.000 0.783 186 E N -0.787 119.206 120.200 -0.345 0.000 2.046 186 E HA -0.154 4.173 4.350 -0.038 0.000 0.190 186 E C 2.663 179.158 176.600 -0.174 0.000 0.982 186 E CA 1.733 58.005 56.400 -0.214 0.000 0.800 186 E CB -1.557 28.038 29.700 -0.174 0.000 0.756 186 E HN 0.257 nan 8.360 nan 0.000 0.449 187 Q N 0.771 120.455 119.800 -0.192 0.000 2.224 187 Q HA -0.027 4.290 4.340 -0.038 0.000 0.203 187 Q C 2.020 177.946 176.000 -0.123 0.000 0.970 187 Q CA 1.722 57.447 55.803 -0.131 0.000 0.865 187 Q CB -0.772 27.899 28.738 -0.111 0.000 0.922 187 Q HN 0.330 nan 8.270 nan 0.000 0.445 188 M N 0.388 119.889 119.600 -0.165 0.000 2.099 188 M HA -0.130 4.327 4.480 -0.038 0.000 0.262 188 M C 1.517 177.753 176.300 -0.106 0.000 1.067 188 M CA 1.773 56.989 55.300 -0.138 0.000 1.124 188 M CB -0.280 32.214 32.600 -0.176 0.000 1.353 188 M HN 0.517 nan 8.290 nan 0.000 0.410 189 N N -0.325 118.307 118.700 -0.113 0.000 2.187 189 N HA 0.103 4.820 4.740 -0.038 0.000 0.190 189 N C 0.397 175.865 175.510 -0.070 0.000 1.052 189 N CA 0.649 53.648 53.050 -0.085 0.000 0.863 189 N CB 0.091 38.526 38.487 -0.086 0.000 1.041 189 N HN 0.080 nan 8.380 nan 0.000 0.447 193 Y N 1.518 121.807 120.300 -0.018 0.000 2.650 193 Y HA 0.597 5.124 4.550 -0.038 0.000 0.331 193 Y C 0.496 176.376 175.900 -0.032 0.000 1.165 193 Y CA 0.040 58.129 58.100 -0.017 0.000 1.473 193 Y CB -0.009 38.443 38.460 -0.012 0.000 1.224 193 Y HN 0.777 nan 8.280 nan 0.000 0.533 194 N N 2.414 121.091 118.700 -0.037 0.000 2.503 194 N HA 0.153 4.870 4.740 -0.038 0.000 0.287 194 N C 0.192 175.661 175.510 -0.069 0.000 1.096 194 N CA -0.274 52.745 53.050 -0.053 0.000 0.936 194 N CB 1.625 40.086 38.487 -0.043 0.000 1.570 194 N HN 0.728 nan 8.380 nan 0.000 0.504 195 E N 1.329 121.441 120.200 -0.147 0.000 2.204 195 E HA -0.066 4.261 4.350 -0.038 0.000 0.194 195 E C 0.707 177.275 176.600 -0.054 0.000 0.989 195 E CA 0.695 56.936 56.400 -0.264 0.000 0.824 195 E CB 0.347 29.708 29.700 -0.566 0.000 0.756 195 E HN 0.421 nan 8.360 nan 0.000 0.477 196 K N 0.511 120.900 120.400 -0.018 0.000 2.283 196 K HA 0.027 4.324 4.320 -0.038 0.000 0.202 196 K C 2.056 178.700 176.600 0.074 0.000 1.048 196 K CA 0.481 56.792 56.287 0.040 0.000 0.948 196 K CB -0.037 32.479 32.500 0.027 0.000 0.742 196 K HN -0.033 nan 8.250 nan 0.000 0.458 197 S N 1.605 117.331 115.700 0.044 0.000 2.402 197 S HA -0.103 4.344 4.470 -0.038 0.000 0.229 197 S C 1.232 175.921 174.600 0.149 0.000 1.021 197 S CA 1.113 59.350 58.200 0.062 0.000 0.974 197 S CB -0.070 63.134 63.200 0.006 0.000 0.800 197 S HN 0.284 nan 8.310 nan 0.000 0.484 198 D N 1.550 122.038 120.400 0.148 0.000 2.144 198 D HA -0.019 4.598 4.640 -0.038 0.000 0.200 198 D C 1.840 178.235 176.300 0.159 0.000 0.978 198 D CA 0.633 54.742 54.000 0.181 0.000 0.833 198 D CB -0.222 40.735 40.800 0.262 0.000 0.961 198 D HN 0.266 nan 8.370 nan 0.000 0.470 199 I N 0.563 121.225 120.570 0.153 0.000 2.226 199 I HA -0.226 3.921 4.170 -0.038 0.000 0.245 199 I C 2.374 178.553 176.117 0.104 0.000 1.100 199 I CA 0.770 62.136 61.300 0.109 0.000 1.374 199 I CB -1.136 36.927 38.000 0.104 0.000 1.057 199 I HN 0.290 nan 8.210 nan 0.000 0.413 200 W N 2.195 123.480 121.300 -0.025 0.000 2.358 200 W HA -0.190 4.463 4.660 -0.012 0.000 0.303 200 W C 2.479 178.941 176.519 -0.095 0.000 1.208 200 W CA 1.700 59.012 57.345 -0.055 0.000 1.274 200 W CB -0.397 29.041 29.460 -0.037 0.000 1.138 200 W HN 0.088 nan 8.180 nan 0.000 0.515 201 S N 1.436 117.271 115.700 0.226 0.000 2.368 201 S HA -0.233 4.214 4.470 -0.038 0.000 0.225 201 S C 1.751 176.289 174.600 -0.102 0.000 1.030 201 S CA 1.574 59.841 58.200 0.112 0.000 0.999 201 S CB -0.860 62.489 63.200 0.249 0.000 0.844 201 S HN 0.270 nan 8.310 nan 0.000 0.459 202 L N 2.118 123.306 121.223 -0.058 0.000 2.083 202 L HA 0.029 4.346 4.340 -0.038 0.000 0.209 202 L C 2.231 178.967 176.870 -0.224 0.000 1.083 202 L CA 1.938 56.713 54.840 -0.108 0.000 0.752 202 L CB -1.277 40.744 42.059 -0.063 0.000 0.899 202 L HN 0.297 nan 8.230 nan 0.000 0.433 203 G N -1.252 107.378 108.800 -0.283 0.000 2.421 203 G HA2 -0.279 3.658 3.960 -0.038 0.000 0.216 203 G HA3 -0.279 3.658 3.960 -0.038 0.000 0.216 203 G C 1.603 176.187 174.900 -0.526 0.000 1.171 203 G CA 1.004 45.872 45.100 -0.386 0.000 0.775 203 G HN 0.533 nan 8.290 nan 0.000 0.543 204 C N -0.068 118.790 119.300 -0.737 0.000 2.413 204 C HA 0.021 4.458 4.460 -0.038 0.000 0.276 204 C C 2.759 177.284 174.990 -0.774 0.000 1.248 204 C CA 0.829 59.283 59.018 -0.939 0.000 1.742 204 C CB -1.069 25.847 27.740 -1.372 0.000 2.017 204 C HN 0.511 nan 8.230 nan 0.000 0.481 205 L N 0.212 121.061 121.223 -0.623 0.000 2.027 205 L HA -0.097 4.220 4.340 -0.038 0.000 0.206 205 L C 2.402 179.175 176.870 -0.162 0.000 1.074 205 L CA 1.623 56.342 54.840 -0.203 0.000 0.745 205 L CB -0.346 41.711 42.059 -0.004 0.000 0.898 205 L HN 0.321 nan 8.230 nan 0.000 0.433 206 L N -1.239 119.857 121.223 -0.212 0.000 2.083 206 L HA -0.252 4.065 4.340 -0.038 0.000 0.209 206 L C 2.551 179.270 176.870 -0.251 0.000 1.083 206 L CA 1.299 56.006 54.840 -0.222 0.000 0.752 206 L CB -0.784 41.133 42.059 -0.236 0.000 0.899 206 L HN 0.347 nan 8.230 nan 0.000 0.433 207 Y N 0.969 121.036 120.300 -0.389 0.000 2.181 207 Y HA -0.279 4.250 4.550 -0.035 0.000 0.288 207 Y C 2.629 178.333 175.900 -0.326 0.000 1.146 207 Y CA 1.933 59.785 58.100 -0.413 0.000 1.164 207 Y CB -0.093 38.043 38.460 -0.540 0.000 0.982 207 Y HN 0.202 nan 8.280 nan 0.000 0.515 208 E N -0.182 120.010 120.200 -0.013 0.000 2.150 208 E HA -0.164 4.163 4.350 -0.038 0.000 0.193 208 E C 2.173 178.739 176.600 -0.057 0.000 0.985 208 E CA 0.855 57.256 56.400 0.001 0.000 0.814 208 E CB -0.234 29.487 29.700 0.036 0.000 0.752 208 E HN 0.568 nan 8.360 nan 0.000 0.466 209 L N 0.158 121.327 121.223 -0.090 0.000 2.046 209 L HA -0.257 4.060 4.340 -0.038 0.000 0.208 209 L C 2.580 179.380 176.870 -0.115 0.000 1.077 209 L CA 1.105 55.911 54.840 -0.056 0.000 0.747 209 L CB -0.278 41.748 42.059 -0.055 0.000 0.896 209 L HN 0.409 nan 8.230 nan 0.000 0.432 210 C N -0.829 118.260 119.300 -0.351 0.000 2.489 210 C HA -0.028 4.409 4.460 -0.038 0.000 0.279 210 C C 2.859 177.638 174.990 -0.351 0.000 1.266 210 C CA 0.751 59.395 59.018 -0.623 0.000 1.707 210 C CB -0.878 26.210 27.740 -1.086 0.000 2.059 210 C HN 0.601 nan 8.230 nan 0.000 0.481 211 A N -0.590 121.994 122.820 -0.393 0.000 2.218 211 A HA 0.380 4.677 4.320 -0.038 0.000 0.209 211 A C 1.247 178.875 177.584 0.074 0.000 1.168 211 A CA 0.278 52.185 52.037 -0.216 0.000 0.804 211 A CB -0.460 18.323 19.000 -0.361 0.000 0.834 211 A HN 0.675 nan 8.150 nan 0.000 0.482 212 L N -1.978 119.280 121.223 0.057 0.000 4.232 212 L HA -0.237 4.080 4.340 -0.038 0.000 0.415 212 L C 0.028 176.918 176.870 0.034 0.000 1.168 212 L CA 0.894 55.779 54.840 0.076 0.000 0.966 212 L CB -2.186 39.949 42.059 0.127 0.000 2.052 212 L HN 0.824 nan 8.230 nan 0.000 0.887 213 M N -3.637 115.979 119.600 0.027 0.000 2.534 213 M HA 0.736 5.193 4.480 -0.038 0.000 0.280 213 M C -2.981 173.338 176.300 0.032 0.000 1.217 213 M CA -1.899 53.402 55.300 0.002 0.000 0.893 213 M CB 2.178 34.787 32.600 0.015 0.000 1.730 213 M HN -0.336 nan 8.290 nan 0.000 0.483 214 P HA 0.243 nan 4.420 nan 0.000 0.270 214 P C -2.161 174.981 177.300 -0.265 0.000 1.223 214 P CA -0.856 62.170 63.100 -0.122 0.000 0.785 214 P CB -0.178 31.419 31.700 -0.173 0.000 0.923 215 P HA -0.041 nan 4.420 nan 0.000 0.221 215 P C -0.340 176.343 177.300 -1.028 0.000 1.150 215 P CA 1.446 63.658 63.100 -1.479 0.000 0.800 215 P CB 0.087 30.458 31.700 -2.215 0.000 0.787 216 F N 0.416 120.271 119.950 -0.159 0.000 2.499 216 F HA 0.373 4.884 4.527 -0.026 0.000 0.333 216 F C 0.747 176.619 175.800 0.120 0.000 1.138 216 F CA -0.686 57.320 58.000 0.010 0.000 0.945 216 F CB 1.390 40.429 39.000 0.065 0.000 1.181 216 F HN -0.291 nan 8.300 nan 0.000 0.435 217 T N 0.178 114.862 114.554 0.217 0.000 2.924 217 T HA 0.996 5.324 4.350 -0.038 0.000 0.291 217 T C -0.577 174.144 174.700 0.034 0.000 1.045 217 T CA -0.793 61.416 62.100 0.181 0.000 1.015 217 T CB 2.218 71.119 68.868 0.055 0.000 1.103 217 T HN 1.120 nan 8.240 nan 0.000 0.496 218 A N 0.384 123.154 122.820 -0.084 0.000 2.522 218 A HA 0.612 4.909 4.320 -0.038 0.000 0.291 218 A C -0.666 176.747 177.584 -0.286 0.000 1.039 218 A CA -0.830 51.079 52.037 -0.213 0.000 0.643 218 A CB -0.023 18.943 19.000 -0.058 0.000 1.310 218 A HN 0.624 nan 8.150 nan 0.000 0.436 219 F N 1.090 121.058 119.950 0.030 0.000 2.619 219 F HA 0.232 4.736 4.527 -0.038 0.000 0.293 219 F C 1.544 177.328 175.800 -0.026 0.000 1.119 219 F CA 1.143 59.149 58.000 0.010 0.000 1.445 219 F CB 0.335 39.345 39.000 0.016 0.000 1.119 219 F HN 0.635 nan 8.300 nan 0.000 0.573 220 S N -1.292 114.475 115.700 0.113 0.000 2.599 220 S HA 0.281 4.728 4.470 -0.038 0.000 0.294 220 S C 0.526 175.106 174.600 -0.034 0.000 1.094 220 S CA -0.732 57.484 58.200 0.028 0.000 0.931 220 S CB 2.015 65.239 63.200 0.040 0.000 1.093 220 S HN 0.178 nan 8.310 nan 0.000 0.488 221 Q N 0.703 120.462 119.800 -0.068 0.000 2.291 221 Q HA -0.075 4.242 4.340 -0.038 0.000 0.205 221 Q C 1.864 177.828 176.000 -0.060 0.000 0.970 221 Q CA 1.349 57.098 55.803 -0.090 0.000 0.876 221 Q CB -0.086 28.591 28.738 -0.101 0.000 0.935 221 Q HN 0.794 nan 8.270 nan 0.000 0.455 222 K N 0.314 120.694 120.400 -0.035 0.000 2.076 222 K HA -0.176 4.121 4.320 -0.038 0.000 0.204 222 K C 1.900 178.490 176.600 -0.017 0.000 1.051 222 K CA 1.271 57.544 56.287 -0.024 0.000 0.949 222 K CB -0.011 32.483 32.500 -0.010 0.000 0.726 222 K HN 0.217 nan 8.250 nan 0.000 0.443 223 E N 0.602 120.801 120.200 -0.001 0.000 2.077 223 E HA -0.212 4.115 4.350 -0.038 0.000 0.193 223 E C 2.095 178.693 176.600 -0.004 0.000 0.989 223 E CA 0.917 57.324 56.400 0.012 0.000 0.800 223 E CB -0.037 29.688 29.700 0.041 0.000 0.746 223 E HN 0.236 nan 8.360 nan 0.000 0.452 224 L N 1.051 122.259 121.223 -0.025 0.000 2.012 224 L HA -0.145 4.172 4.340 -0.038 0.000 0.210 224 L C 2.350 179.182 176.870 -0.064 0.000 1.073 224 L CA 2.290 57.111 54.840 -0.032 0.000 0.748 224 L CB -0.771 41.243 42.059 -0.075 0.000 0.891 224 L HN 0.185 nan 8.230 nan 0.000 0.431 225 A N -0.603 122.171 122.820 -0.076 0.000 1.908 225 A HA -0.135 4.162 4.320 -0.038 0.000 0.218 225 A C 2.352 179.878 177.584 -0.097 0.000 1.181 225 A CA 1.719 53.695 52.037 -0.102 0.000 0.627 225 A CB -1.647 17.303 19.000 -0.084 0.000 0.818 225 A HN 0.553 nan 8.150 nan 0.000 0.445 226 G N -0.459 108.308 108.800 -0.055 0.000 2.440 226 G HA2 -0.243 3.694 3.960 -0.038 0.000 0.218 226 G HA3 -0.243 3.694 3.960 -0.038 0.000 0.218 226 G C 1.693 176.577 174.900 -0.027 0.000 1.154 226 G CA 1.112 46.192 45.100 -0.034 0.000 0.767 226 G HN 0.572 nan 8.290 nan 0.000 0.552 227 K N -0.118 120.275 120.400 -0.012 0.000 2.057 227 K HA 0.075 4.372 4.320 -0.038 0.000 0.206 227 K C 2.466 179.015 176.600 -0.086 0.000 1.050 227 K CA 0.819 57.136 56.287 0.051 0.000 0.935 227 K CB -0.227 32.368 32.500 0.158 0.000 0.715 227 K HN 0.337 nan 8.250 nan 0.000 0.439 228 I N 0.882 121.241 120.570 -0.352 0.000 2.286 228 I HA -0.273 3.874 4.170 -0.038 0.000 0.248 228 I C 2.320 178.242 176.117 -0.325 0.000 1.115 228 I CA 1.246 62.121 61.300 -0.708 0.000 1.392 228 I CB -0.237 37.439 38.000 -0.540 0.000 1.065 228 I HN 0.145 nan 8.210 nan 0.000 0.418 229 R N 0.673 121.065 120.500 -0.180 0.000 2.115 229 R HA -0.100 4.217 4.340 -0.038 0.000 0.226 229 R C 1.957 178.242 176.300 -0.025 0.000 1.100 229 R CA 0.949 56.986 56.100 -0.105 0.000 0.980 229 R CB -0.176 30.071 30.300 -0.088 0.000 0.875 229 R HN 0.458 nan 8.270 nan 0.000 0.445 230 E N -0.224 119.982 120.200 0.011 0.000 2.274 230 E HA -0.038 4.289 4.350 -0.038 0.000 0.194 230 E C 0.913 177.586 176.600 0.121 0.000 0.996 230 E CA 0.546 56.982 56.400 0.059 0.000 0.840 230 E CB 0.092 29.834 29.700 0.069 0.000 0.772 230 E HN 0.499 nan 8.360 nan 0.000 0.491 231 G N 1.898 110.821 108.800 0.206 0.000 2.198 231 G HA2 -0.331 3.606 3.960 -0.038 0.000 0.260 231 G HA3 -0.331 3.606 3.960 -0.038 0.000 0.260 231 G C -0.158 174.991 174.900 0.415 0.000 1.025 231 G CA 0.584 45.928 45.100 0.406 0.000 0.769 231 G HN 0.155 nan 8.290 nan 0.000 0.507 232 K N -0.596 120.031 120.400 0.379 0.000 2.164 232 K HA 0.781 5.078 4.320 -0.038 0.000 0.258 232 K C -0.188 176.461 176.600 0.082 0.000 0.951 232 K CA -0.701 55.606 56.287 0.033 0.000 0.844 232 K CB 1.334 33.838 32.500 0.007 0.000 1.099 232 K HN 0.436 nan 8.250 nan 0.000 0.435 233 F N -1.984 117.902 119.950 -0.107 0.000 2.693 233 F HA 0.479 4.981 4.527 -0.042 0.000 0.309 233 F C -0.578 175.158 175.800 -0.107 0.000 1.129 233 F CA -1.556 56.292 58.000 -0.253 0.000 0.948 233 F CB 0.724 39.326 39.000 -0.662 0.000 1.315 233 F HN 0.157 nan 8.300 nan 0.000 0.447 234 R N 1.326 121.916 120.500 0.150 0.000 2.643 234 R HA 0.273 4.590 4.340 -0.038 0.000 0.270 234 R C 0.249 176.668 176.300 0.199 0.000 1.061 234 R CA -0.775 55.394 56.100 0.115 0.000 1.107 234 R CB 0.646 31.004 30.300 0.096 0.000 0.999 234 R HN 0.722 nan 8.270 nan 0.000 0.460 235 R N 3.214 123.725 120.500 0.019 0.000 2.679 235 R HA 0.015 4.332 4.340 -0.038 0.000 0.268 235 R C 0.575 176.754 176.300 -0.201 0.000 1.044 235 R CA -0.175 55.887 56.100 -0.063 0.000 1.105 235 R CB 0.329 30.504 30.300 -0.209 0.000 0.989 235 R HN 0.626 nan 8.270 nan 0.000 0.447 236 I N 1.331 121.716 120.570 -0.309 0.000 3.045 236 I HA 0.170 4.317 4.170 -0.038 0.000 0.288 236 I C -2.083 173.792 176.117 -0.403 0.000 1.238 236 I CA -1.904 59.092 61.300 -0.506 0.000 1.396 236 I CB -0.116 37.531 38.000 -0.589 0.000 1.355 236 I HN 0.451 nan 8.210 nan 0.000 0.601 237 P HA -0.047 nan 4.420 nan 0.000 0.267 237 P C -0.418 176.708 177.300 -0.291 0.000 1.201 237 P CA 0.498 63.378 63.100 -0.367 0.000 0.775 237 P CB 0.127 31.458 31.700 -0.615 0.000 0.854 238 Y N 1.160 121.398 120.300 -0.103 0.000 2.571 238 Y HA -0.120 4.407 4.550 -0.038 0.000 0.294 238 Y C 2.368 178.191 175.900 -0.128 0.000 1.141 238 Y CA 0.808 58.861 58.100 -0.078 0.000 1.308 238 Y CB -0.618 37.812 38.460 -0.049 0.000 1.002 238 Y HN 0.360 nan 8.280 nan 0.000 0.551 239 R N -0.545 119.869 120.500 -0.143 0.000 2.193 239 R HA -0.142 4.175 4.340 -0.038 0.000 0.229 239 R C -0.554 175.528 176.300 -0.363 0.000 1.110 239 R CA 0.813 56.742 56.100 -0.285 0.000 0.988 239 R CB -0.833 29.205 30.300 -0.437 0.000 0.871 239 R HN 0.195 nan 8.270 nan 0.000 0.458 240 Y N 2.385 122.622 120.300 -0.105 0.000 2.308 240 Y HA 0.153 4.681 4.550 -0.037 0.000 0.329 240 Y C 0.825 176.684 175.900 -0.068 0.000 1.111 240 Y CA -0.822 57.213 58.100 -0.108 0.000 1.179 240 Y CB 1.292 39.641 38.460 -0.186 0.000 1.201 240 Y HN 0.070 nan 8.280 nan 0.000 0.483 241 S N 0.821 116.586 115.700 0.109 0.000 2.566 241 S HA -0.039 4.408 4.470 -0.038 0.000 0.280 241 S C 0.661 175.287 174.600 0.043 0.000 1.343 241 S CA -0.532 57.704 58.200 0.060 0.000 1.036 241 S CB 0.688 63.917 63.200 0.049 0.000 0.866 241 S HN 0.685 nan 8.310 nan 0.000 0.526 242 D N 1.765 122.188 120.400 0.038 0.000 2.182 242 D HA -0.094 4.523 4.640 -0.038 0.000 0.201 242 D C 1.715 178.021 176.300 0.011 0.000 0.986 242 D CA 1.563 55.579 54.000 0.027 0.000 0.847 242 D CB -0.271 40.548 40.800 0.032 0.000 0.942 242 D HN 0.753 nan 8.370 nan 0.000 0.467 243 E N 0.304 120.511 120.200 0.011 0.000 2.072 243 E HA -0.109 4.218 4.350 -0.038 0.000 0.191 243 E C 1.936 178.523 176.600 -0.021 0.000 0.985 243 E CA 0.209 56.609 56.400 -0.000 0.000 0.801 243 E CB -0.293 29.411 29.700 0.007 0.000 0.750 243 E HN 0.139 nan 8.360 nan 0.000 0.452 244 L N 1.239 122.446 121.223 -0.027 0.000 2.046 244 L HA -0.142 4.175 4.340 -0.038 0.000 0.208 244 L C 1.842 178.657 176.870 -0.091 0.000 1.077 244 L CA 1.951 56.748 54.840 -0.071 0.000 0.747 244 L CB -0.794 41.220 42.059 -0.074 0.000 0.896 244 L HN 0.094 nan 8.230 nan 0.000 0.432 245 N N -0.445 118.215 118.700 -0.067 0.000 2.149 245 N HA -0.272 4.445 4.740 -0.038 0.000 0.188 245 N C 1.937 177.430 175.510 -0.029 0.000 1.019 245 N CA 1.653 54.663 53.050 -0.067 0.000 0.857 245 N CB -0.189 38.270 38.487 -0.047 0.000 0.997 245 N HN 0.597 nan 8.380 nan 0.000 0.426 246 E N -0.114 120.075 120.200 -0.019 0.000 2.072 246 E HA -0.156 4.171 4.350 -0.038 0.000 0.191 246 E C 2.033 178.627 176.600 -0.011 0.000 0.985 246 E CA 0.845 57.243 56.400 -0.004 0.000 0.801 246 E CB -0.167 29.532 29.700 -0.001 0.000 0.750 246 E HN 0.540 nan 8.360 nan 0.000 0.452 247 I N 0.601 121.151 120.570 -0.033 0.000 2.353 247 I HA -0.213 3.934 4.170 -0.038 0.000 0.248 247 I C 2.137 178.217 176.117 -0.062 0.000 1.119 247 I CA 0.772 62.047 61.300 -0.042 0.000 1.417 247 I CB 0.049 38.015 38.000 -0.056 0.000 1.078 247 I HN 0.194 nan 8.210 nan 0.000 0.421 248 I N 0.313 120.828 120.570 -0.091 0.000 2.226 248 I HA -0.293 3.854 4.170 -0.038 0.000 0.245 248 I C 2.369 178.423 176.117 -0.104 0.000 1.100 248 I CA 1.605 62.827 61.300 -0.131 0.000 1.374 248 I CB -0.660 37.240 38.000 -0.167 0.000 1.057 248 I HN 0.232 nan 8.210 nan 0.000 0.413 249 T N 0.566 115.118 114.554 -0.004 0.000 2.708 249 T HA -0.138 4.189 4.350 -0.038 0.000 0.266 249 T C 2.047 176.798 174.700 0.085 0.000 1.037 249 T CA 1.050 63.222 62.100 0.119 0.000 1.146 249 T CB -0.159 68.805 68.868 0.160 0.000 0.865 249 T HN 0.198 nan 8.240 nan 0.000 0.435 250 R N 1.075 121.599 120.500 0.040 0.000 2.091 250 R HA 0.055 4.372 4.340 -0.038 0.000 0.238 250 R C 2.405 178.731 176.300 0.045 0.000 1.136 250 R CA 1.276 57.405 56.100 0.048 0.000 0.959 250 R CB -0.876 29.444 30.300 0.032 0.000 0.856 250 R HN 0.485 nan 8.270 nan 0.000 0.437 251 M N 0.392 119.982 119.600 -0.017 0.000 2.279 251 M HA -0.102 4.355 4.480 -0.038 0.000 0.264 251 M C 1.538 177.796 176.300 -0.069 0.000 1.062 251 M CA 1.262 56.539 55.300 -0.039 0.000 1.099 251 M CB -0.144 32.386 32.600 -0.115 0.000 1.394 251 M HN 0.004 nan 8.290 nan 0.000 0.426 252 L N -0.182 120.944 121.223 -0.161 0.000 2.685 252 L HA 0.118 4.435 4.340 -0.038 0.000 0.233 252 L C 0.707 177.710 176.870 0.221 0.000 1.173 252 L CA -0.454 54.188 54.840 -0.331 0.000 0.961 252 L CB -0.752 40.883 42.059 -0.707 0.000 1.217 252 L HN 0.250 nan 8.230 nan 0.000 0.478 253 N N 1.097 119.959 118.700 0.270 0.000 2.454 253 N HA 0.001 4.718 4.740 -0.038 0.000 0.254 253 N C 1.108 176.836 175.510 0.364 0.000 1.228 253 N CA 0.110 53.335 53.050 0.292 0.000 0.900 253 N CB 1.316 39.925 38.487 0.204 0.000 1.089 253 N HN 0.221 nan 8.380 nan 0.000 0.449 254 L N 1.918 123.301 121.223 0.266 0.000 2.131 254 L HA -0.096 4.222 4.340 -0.038 0.000 0.210 254 L C 0.719 177.543 176.870 -0.076 0.000 1.092 254 L CA 1.055 55.960 54.840 0.108 0.000 0.759 254 L CB -0.219 41.880 42.059 0.067 0.000 0.903 254 L HN 0.316 nan 8.230 nan 0.000 0.435 255 K N 1.244 121.562 120.400 -0.135 0.000 2.262 255 K HA 0.046 4.343 4.320 -0.038 0.000 0.282 255 K C 0.455 176.783 176.600 -0.453 0.000 1.066 255 K CA -0.176 55.804 56.287 -0.511 0.000 0.901 255 K CB 1.164 33.079 32.500 -0.975 0.000 1.089 255 K HN 0.058 nan 8.250 nan 0.000 0.476 256 D N 1.888 122.057 120.400 -0.385 0.000 2.182 256 D HA -0.247 4.370 4.640 -0.038 0.000 0.201 256 D C 1.289 177.520 176.300 -0.115 0.000 0.986 256 D CA 1.555 55.455 54.000 -0.166 0.000 0.847 256 D CB -0.489 40.251 40.800 -0.100 0.000 0.942 256 D HN 0.665 nan 8.370 nan 0.000 0.467 257 Y N -1.115 119.143 120.300 -0.069 0.000 2.583 257 Y HA 0.270 4.794 4.550 -0.043 0.000 0.293 257 Y C 1.536 177.422 175.900 -0.023 0.000 1.157 257 Y CA 0.156 58.209 58.100 -0.077 0.000 1.315 257 Y CB -1.199 37.178 38.460 -0.137 0.000 1.021 257 Y HN 0.138 nan 8.280 nan 0.000 0.536 258 H N -0.006 119.073 119.070 0.014 0.000 2.592 258 H HA 0.300 4.835 4.556 -0.035 0.000 0.265 258 H C 0.405 175.769 175.328 0.059 0.000 0.955 258 H CA -0.427 55.667 56.048 0.076 0.000 1.175 258 H CB 0.400 30.179 29.762 0.028 0.000 1.433 258 H HN 0.129 nan 8.280 nan 0.000 0.537 259 R N 2.594 123.187 120.500 0.154 0.000 2.543 259 R HA 0.098 4.415 4.340 -0.038 0.000 0.277 259 R C -2.417 173.946 176.300 0.105 0.000 1.074 259 R CA -1.724 54.447 56.100 0.120 0.000 1.076 259 R CB 0.073 30.441 30.300 0.113 0.000 0.993 259 R HN 0.130 nan 8.270 nan 0.000 0.459 260 P HA -0.007 nan 4.420 nan 0.000 0.275 260 P C -0.469 176.870 177.300 0.065 0.000 1.227 260 P CA -0.292 62.849 63.100 0.067 0.000 0.781 260 P CB 1.159 32.885 31.700 0.044 0.000 0.906 261 S N 1.277 117.017 115.700 0.066 0.000 2.596 261 S HA 0.048 4.495 4.470 -0.038 0.000 0.260 261 S C 1.700 176.338 174.600 0.063 0.000 1.336 261 S CA -0.102 58.140 58.200 0.069 0.000 0.993 261 S CB -0.247 62.992 63.200 0.065 0.000 0.923 261 S HN 0.433 nan 8.310 nan 0.000 0.567 262 V N -1.261 118.701 119.914 0.079 0.000 2.392 262 V HA -0.158 3.939 4.120 -0.038 0.000 0.249 262 V C 2.061 178.181 176.094 0.045 0.000 1.059 262 V CA 2.107 64.442 62.300 0.058 0.000 1.051 262 V CB -1.539 30.324 31.823 0.067 0.000 0.658 262 V HN 0.821 nan 8.190 nan 0.000 0.455 263 E N 0.814 121.046 120.200 0.053 0.000 2.072 263 E HA -0.127 4.200 4.350 -0.038 0.000 0.191 263 E C 2.249 178.873 176.600 0.041 0.000 0.985 263 E CA 1.646 58.075 56.400 0.048 0.000 0.801 263 E CB -0.354 29.376 29.700 0.049 0.000 0.750 263 E HN 0.779 nan 8.360 nan 0.000 0.452 264 E N 0.130 120.354 120.200 0.041 0.000 2.150 264 E HA -0.123 4.204 4.350 -0.038 0.000 0.193 264 E C 1.990 178.605 176.600 0.025 0.000 0.985 264 E CA 0.614 57.035 56.400 0.036 0.000 0.814 264 E CB -0.065 29.660 29.700 0.042 0.000 0.752 264 E HN 0.276 nan 8.360 nan 0.000 0.466 265 I N 0.844 121.425 120.570 0.020 0.000 2.179 265 I HA -0.282 3.865 4.170 -0.038 0.000 0.242 265 I C 2.186 178.301 176.117 -0.004 0.000 1.088 265 I CA 1.109 62.409 61.300 -0.001 0.000 1.357 265 I CB -0.156 37.836 38.000 -0.013 0.000 1.051 265 I HN 0.114 nan 8.210 nan 0.000 0.409 266 L N 0.153 121.383 121.223 0.011 0.000 2.275 266 L HA -0.156 4.161 4.340 -0.038 0.000 0.215 266 L C 2.103 179.000 176.870 0.043 0.000 1.119 266 L CA 1.058 55.915 54.840 0.027 0.000 0.790 266 L CB -0.501 41.590 42.059 0.052 0.000 0.919 266 L HN 0.258 nan 8.230 nan 0.000 0.443 267 E N -0.348 119.874 120.200 0.036 0.000 2.427 267 E HA -0.075 4.252 4.350 -0.038 0.000 0.196 267 E C 0.721 177.340 176.600 0.031 0.000 1.028 267 E CA -0.225 56.197 56.400 0.037 0.000 0.864 267 E CB 0.013 29.733 29.700 0.033 0.000 0.813 267 E HN 0.327 nan 8.360 nan 0.000 0.514 268 N N 1.497 120.210 118.700 0.021 0.000 2.454 268 N HA -0.034 4.683 4.740 -0.038 0.000 0.260 268 N C -1.912 173.612 175.510 0.025 0.000 1.218 268 N CA -1.133 51.925 53.050 0.013 0.000 0.904 268 N CB 1.069 39.551 38.487 -0.008 0.000 1.065 268 N HN -0.170 nan 8.380 nan 0.000 0.462 269 P HA -0.095 nan 4.420 nan 0.000 0.220 269 P C 1.459 178.792 177.300 0.054 0.000 1.144 269 P CA 0.857 63.982 63.100 0.042 0.000 0.800 269 P CB 0.296 32.016 31.700 0.035 0.000 0.772 270 L N -1.478 119.764 121.223 0.032 0.000 2.141 270 L HA -0.064 4.253 4.340 -0.038 0.000 0.209 270 L C 1.213 178.117 176.870 0.058 0.000 1.094 270 L CA 0.670 55.527 54.840 0.029 0.000 0.763 270 L CB -0.393 41.643 42.059 -0.039 0.000 0.908 270 L HN -0.054 nan 8.230 nan 0.000 0.437 271 I N 1.067 121.664 120.570 0.046 0.000 2.322 271 I HA 0.129 4.276 4.170 -0.038 0.000 0.292 271 I C -0.289 175.972 176.117 0.240 0.000 1.060 271 I CA 0.041 61.400 61.300 0.098 0.000 1.309 271 I CB 0.574 38.579 38.000 0.009 0.000 1.415 271 I HN 0.047 nan 8.210 nan 0.000 0.492 272 L N 5.029 126.492 121.223 0.399 0.000 2.271 272 L HA 0.393 4.710 4.340 -0.038 0.000 0.265 272 L C 1.501 178.454 176.870 0.138 0.000 1.013 272 L CA -0.728 54.211 54.840 0.164 0.000 0.820 272 L CB 1.100 43.196 42.059 0.062 0.000 1.352 272 L HN 0.458 nan 8.230 nan 0.000 0.443 273 E N 0.930 121.180 120.200 0.082 0.000 2.070 273 E HA -0.264 4.063 4.350 -0.038 0.000 0.197 273 E C 1.754 178.461 176.600 0.179 0.000 1.004 273 E CA 2.050 58.476 56.400 0.045 0.000 0.805 273 E CB -0.083 29.624 29.700 0.012 0.000 0.744 273 E HN 0.777 nan 8.360 nan 0.000 0.451 274 H N -1.808 117.305 119.070 0.071 0.000 2.545 274 H HA -0.052 4.482 4.556 -0.038 0.000 0.282 274 H C 1.147 176.561 175.328 0.143 0.000 1.020 274 H CA 1.228 57.339 56.048 0.105 0.000 1.243 274 H CB -0.697 28.997 29.762 -0.114 0.000 1.377 274 H HN 0.381 nan 8.280 nan 0.000 0.581 275 H N -0.290 118.625 119.070 -0.257 0.000 2.529 275 H HA 0.053 4.587 4.556 -0.038 0.000 0.277 275 H C 0.345 175.610 175.328 -0.104 0.000 0.999 275 H CA 0.210 56.133 56.048 -0.208 0.000 1.256 275 H CB 0.132 29.713 29.762 -0.301 0.000 1.402 275 H HN 0.427 nan 8.280 nan 0.000 0.566 276 H N -0.537 118.529 119.070 -0.006 0.000 2.534 276 H HA 0.092 4.625 4.556 -0.038 0.000 0.364 276 H C 0.399 175.578 175.328 -0.248 0.000 1.328 276 H CA -0.424 55.554 56.048 -0.117 0.000 1.415 276 H CB 0.302 29.934 29.762 -0.216 0.000 1.573 276 H HN 0.418 nan 8.280 nan 0.000 0.601 277 H N -1.172 117.804 119.070 -0.157 0.000 2.771 277 H HA 0.274 4.807 4.556 -0.038 0.000 0.364 277 H C -0.901 174.090 175.328 -0.561 0.000 1.133 277 H CA -0.238 55.673 56.048 -0.229 0.000 1.423 277 H CB 0.274 29.914 29.762 -0.204 0.000 1.425 277 H HN 0.593 nan 8.280 nan 0.000 0.606 278 H N 1.269 120.272 119.070 -0.112 0.000 2.877 278 H HA 0.243 4.776 4.556 -0.038 0.000 0.347 278 H C -0.220 175.094 175.328 -0.022 0.000 1.042 278 H CA -0.842 55.115 56.048 -0.151 0.000 1.276 278 H CB 0.647 30.372 29.762 -0.061 0.000 1.681 278 H HN 0.661 nan 8.280 nan 0.000 0.521 279 H N 0.000 119.201 119.070 0.218 0.000 2.539 279 H HA 0.000 4.533 4.556 -0.038 0.000 0.296 279 H CA 0.000 56.149 56.048 0.169 0.000 1.023 279 H CB 0.000 29.841 29.762 0.132 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496