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 2c20_1_C DATA FIRST_RESID 2 DATA SEQUENCE NSILICGGAG YIGSHAVKKL VDEGLSVVVV DNLQTGHEDA ITEGAKFYNG DATA SEQUENCE DLRDKAFLRD VFTQENIEAV MHFAADSLVG VSMEKPLQYY NNNVYGALCL DATA SEQUENCE LEVMDEFKVD KFIFSSTAAT YGEVDVDLIT EETMTNPTNT YGETKLAIEK DATA SEQUENCE MLHWYSQASN LRYKIFRYFN VAGATPNGII GEDHRPETHL IPLVLQVALG DATA SEQUENCE QREKIMMFGD DYNTPDGTCI RDYIHVEDLV AAHFLGLKDL QNGGESDFYN DATA SEQUENCE LGNGNGFSVK EIVDAVREVT NHEIPAEVAP RRAGDPARLV ASSQKAKEKL DATA SEQUENCE GWDPRYVNVK TIIEHAWNWH QKQPNGYEK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.054 53.050 0.006 0.000 0.885 2 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 S N 2.024 117.716 115.700 -0.013 0.000 2.570 3 S HA 0.660 5.136 4.470 0.009 0.000 0.286 3 S C -0.161 174.422 174.600 -0.027 0.000 1.099 3 S CA -0.699 57.487 58.200 -0.023 0.000 0.913 3 S CB 1.857 65.028 63.200 -0.048 0.000 1.085 3 S HN 0.392 nan 8.310 nan 0.000 0.480 4 I N 2.276 122.837 120.570 -0.014 0.000 2.339 4 I HA 0.303 4.479 4.170 0.009 0.000 0.290 4 I C -0.964 175.137 176.117 -0.028 0.000 0.994 4 I CA -0.787 60.509 61.300 -0.007 0.000 1.191 4 I CB 1.352 39.371 38.000 0.032 0.000 1.343 4 I HN 0.400 nan 8.210 nan 0.000 0.458 5 L N 8.397 129.583 121.223 -0.062 0.000 2.281 5 L HA 0.392 4.737 4.340 0.009 0.000 0.285 5 L C -0.366 176.501 176.870 -0.006 0.000 1.074 5 L CA 0.055 54.847 54.840 -0.079 0.000 0.817 5 L CB 0.428 42.376 42.059 -0.185 0.000 1.168 5 L HN 0.313 nan 8.230 nan 0.000 0.434 6 I N 5.324 125.919 120.570 0.042 0.000 2.307 6 I HA 0.174 4.349 4.170 0.009 0.000 0.289 6 I C -0.351 175.835 176.117 0.116 0.000 1.021 6 I CA -0.273 61.099 61.300 0.120 0.000 1.224 6 I CB 0.672 38.749 38.000 0.128 0.000 1.376 6 I HN 0.539 nan 8.210 nan 0.000 0.470 7 C N 4.864 124.224 119.300 0.099 0.000 2.303 7 C HA 0.553 5.019 4.460 0.009 0.000 0.341 7 C C 1.274 176.315 174.990 0.085 0.000 1.244 7 C CA 0.251 59.295 59.018 0.043 0.000 1.765 7 C CB -0.256 27.434 27.740 -0.084 0.000 2.379 7 C HN 1.104 nan 8.230 nan 0.000 0.530 8 G N 3.442 112.297 108.800 0.091 0.000 2.165 8 G HA2 -0.146 3.819 3.960 0.009 0.000 0.226 8 G HA3 -0.146 3.819 3.960 0.009 0.000 0.226 8 G C 0.780 175.725 174.900 0.075 0.000 1.035 8 G CA 0.166 45.323 45.100 0.094 0.000 0.744 8 G HN 1.137 nan 8.290 nan 0.000 0.501 9 G N -0.570 108.268 108.800 0.062 0.000 2.848 9 G HA2 0.396 4.362 3.960 0.009 0.000 0.208 9 G HA3 0.396 4.362 3.960 0.009 0.000 0.208 9 G C 1.479 176.329 174.900 -0.083 0.000 1.152 9 G CA 1.698 46.786 45.100 -0.021 0.000 0.789 9 G HN 1.505 nan 8.290 nan 0.000 0.531 10 A N 0.079 122.858 122.820 -0.068 0.000 2.147 10 A HA 0.546 4.872 4.320 0.009 0.000 0.211 10 A C 1.693 179.231 177.584 -0.077 0.000 1.160 10 A CA 0.814 52.765 52.037 -0.145 0.000 0.781 10 A CB -0.124 18.769 19.000 -0.178 0.000 0.842 10 A HN 0.456 nan 8.150 nan 0.000 0.475 11 G N -2.128 106.671 108.800 -0.001 0.000 2.588 11 G HA2 0.254 4.219 3.960 0.009 0.000 0.278 11 G HA3 0.254 4.219 3.960 0.009 0.000 0.278 11 G C 0.706 175.704 174.900 0.163 0.000 1.307 11 G CA 0.181 45.354 45.100 0.121 0.000 1.016 11 G HN 0.199 nan 8.290 nan 0.000 0.503 12 Y N -0.098 120.277 120.300 0.126 0.000 2.036 12 Y HA -0.141 4.414 4.550 0.009 0.000 0.273 12 Y C 2.603 178.488 175.900 -0.026 0.000 1.135 12 Y CA 1.848 59.975 58.100 0.045 0.000 1.106 12 Y CB -0.588 37.904 38.460 0.054 0.000 0.976 12 Y HN 0.279 nan 8.280 nan 0.000 0.483 13 I N -0.058 120.339 120.570 -0.289 0.000 2.286 13 I HA -0.148 4.028 4.170 0.009 0.000 0.245 13 I C 2.707 178.392 176.117 -0.721 0.000 1.104 13 I CA 1.173 62.090 61.300 -0.638 0.000 1.397 13 I CB -1.123 36.568 38.000 -0.515 0.000 1.072 13 I HN 0.355 nan 8.210 nan 0.000 0.417 14 G N 1.069 109.455 108.800 -0.690 0.000 2.469 14 G HA2 -0.335 3.630 3.960 0.009 0.000 0.219 14 G HA3 -0.335 3.630 3.960 0.009 0.000 0.219 14 G C 1.821 176.474 174.900 -0.411 0.000 1.150 14 G CA 1.371 46.032 45.100 -0.731 0.000 0.763 14 G HN 0.515 nan 8.290 nan 0.000 0.561 15 S N 0.048 115.597 115.700 -0.251 0.000 2.402 15 S HA -0.116 4.359 4.470 0.009 0.000 0.229 15 S C 2.034 176.464 174.600 -0.285 0.000 1.021 15 S CA 1.536 59.602 58.200 -0.224 0.000 0.974 15 S CB -0.598 62.487 63.200 -0.191 0.000 0.800 15 S HN 0.513 nan 8.310 nan 0.000 0.484 16 H N 1.416 120.301 119.070 -0.309 0.000 2.524 16 H HA 0.394 4.956 4.556 0.010 0.000 0.282 16 H C 2.271 177.450 175.328 -0.247 0.000 1.016 16 H CA 1.006 56.889 56.048 -0.275 0.000 1.270 16 H CB -0.263 29.307 29.762 -0.320 0.000 1.394 16 H HN 0.605 nan 8.280 nan 0.000 0.568 17 A N -0.097 122.596 122.820 -0.212 0.000 1.935 17 A HA -0.019 4.307 4.320 0.009 0.000 0.214 17 A C 2.423 179.960 177.584 -0.079 0.000 1.178 17 A CA 0.777 52.730 52.037 -0.141 0.000 0.640 17 A CB -0.474 18.417 19.000 -0.182 0.000 0.825 17 A HN 0.222 nan 8.150 nan 0.000 0.447 18 V N 0.547 120.394 119.914 -0.112 0.000 2.287 18 V HA -0.292 3.833 4.120 0.009 0.000 0.248 18 V C 2.523 178.570 176.094 -0.078 0.000 1.053 18 V CA 2.489 64.745 62.300 -0.074 0.000 1.027 18 V CB -0.644 31.124 31.823 -0.092 0.000 0.646 18 V HN 0.675 nan 8.190 nan 0.000 0.447 19 K N 0.357 120.682 120.400 -0.124 0.000 1.978 19 K HA -0.270 4.056 4.320 0.009 0.000 0.214 19 K C 2.344 178.892 176.600 -0.086 0.000 1.049 19 K CA 2.178 58.391 56.287 -0.122 0.000 0.939 19 K CB -0.299 32.089 32.500 -0.186 0.000 0.721 19 K HN 0.321 nan 8.250 nan 0.000 0.441 20 K N 0.627 120.976 120.400 -0.086 0.000 2.034 20 K HA -0.198 4.127 4.320 0.009 0.000 0.214 20 K C 2.166 178.735 176.600 -0.053 0.000 1.051 20 K CA 1.967 58.205 56.287 -0.082 0.000 0.931 20 K CB -0.202 32.241 32.500 -0.095 0.000 0.715 20 K HN 0.189 nan 8.250 nan 0.000 0.446 21 L N 0.243 121.462 121.223 -0.007 0.000 1.994 21 L HA -0.185 4.161 4.340 0.009 0.000 0.208 21 L C 2.501 179.380 176.870 0.015 0.000 1.071 21 L CA 0.992 55.856 54.840 0.040 0.000 0.745 21 L CB -0.662 41.444 42.059 0.079 0.000 0.892 21 L HN 0.065 nan 8.230 nan 0.000 0.431 22 V N 0.404 120.314 119.914 -0.006 0.000 2.324 22 V HA -0.330 3.796 4.120 0.009 0.000 0.250 22 V C 2.157 178.240 176.094 -0.018 0.000 1.060 22 V CA 2.120 64.412 62.300 -0.013 0.000 1.042 22 V CB -0.516 31.291 31.823 -0.026 0.000 0.650 22 V HN 0.468 nan 8.190 nan 0.000 0.450 23 D N -0.530 119.850 120.400 -0.032 0.000 2.178 23 D HA -0.100 4.545 4.640 0.009 0.000 0.202 23 D C 1.914 178.196 176.300 -0.029 0.000 0.974 23 D CA 0.694 54.672 54.000 -0.037 0.000 0.841 23 D CB -0.265 40.503 40.800 -0.054 0.000 0.953 23 D HN 0.378 nan 8.370 nan 0.000 0.478 24 E N 0.206 120.392 120.200 -0.024 0.000 2.461 24 E HA 0.092 4.447 4.350 0.009 0.000 0.196 24 E C 1.386 178.001 176.600 0.025 0.000 1.129 24 E CA 0.211 56.611 56.400 -0.001 0.000 0.902 24 E CB -0.641 29.078 29.700 0.031 0.000 0.963 24 E HN 0.313 nan 8.360 nan 0.000 0.503 25 G N 0.916 109.723 108.800 0.012 0.000 2.225 25 G HA2 -0.328 3.638 3.960 0.009 0.000 0.272 25 G HA3 -0.328 3.638 3.960 0.009 0.000 0.272 25 G C 0.176 175.092 174.900 0.026 0.000 0.996 25 G CA 0.505 45.615 45.100 0.016 0.000 0.710 25 G HN 0.258 nan 8.290 nan 0.000 0.522 26 L N 0.906 122.152 121.223 0.038 0.000 2.349 26 L HA 0.546 4.892 4.340 0.009 0.000 0.275 26 L C 1.195 178.083 176.870 0.030 0.000 1.115 26 L CA 0.391 55.259 54.840 0.045 0.000 0.820 26 L CB 1.692 43.795 42.059 0.075 0.000 1.135 26 L HN 0.197 nan 8.230 nan 0.000 0.445 27 S N 2.721 118.436 115.700 0.024 0.000 2.516 27 S HA 0.413 4.889 4.470 0.009 0.000 0.282 27 S C -0.449 174.160 174.600 0.015 0.000 1.286 27 S CA -0.558 57.651 58.200 0.015 0.000 1.066 27 S CB 0.042 63.248 63.200 0.010 0.000 0.884 27 S HN 0.347 nan 8.310 nan 0.000 0.491 28 V N 6.137 126.059 119.914 0.015 0.000 2.588 28 V HA 0.519 4.645 4.120 0.009 0.000 0.304 28 V C -0.366 175.743 176.094 0.025 0.000 1.042 28 V CA -0.785 61.526 62.300 0.018 0.000 0.877 28 V CB 1.921 33.756 31.823 0.020 0.000 0.996 28 V HN 0.739 nan 8.190 nan 0.000 0.425 29 V N 4.720 124.646 119.914 0.019 0.000 2.667 29 V HA 0.613 4.739 4.120 0.009 0.000 0.308 29 V C -0.383 175.759 176.094 0.080 0.000 1.048 29 V CA -0.637 61.694 62.300 0.051 0.000 0.928 29 V CB 2.206 34.015 31.823 -0.022 0.000 1.004 29 V HN 0.616 nan 8.190 nan 0.000 0.444 30 V N 4.359 124.379 119.914 0.176 0.000 2.444 30 V HA 0.465 4.591 4.120 0.009 0.000 0.294 30 V C -0.377 175.895 176.094 0.296 0.000 1.022 30 V CA -0.612 61.821 62.300 0.221 0.000 0.850 30 V CB 1.893 33.874 31.823 0.263 0.000 0.992 30 V HN 0.586 nan 8.190 nan 0.000 0.426 31 V N 4.348 124.388 119.914 0.210 0.000 2.370 31 V HA 0.605 4.731 4.120 0.009 0.000 0.283 31 V C -0.457 175.785 176.094 0.246 0.000 1.023 31 V CA -0.144 62.304 62.300 0.247 0.000 0.857 31 V CB 1.496 33.430 31.823 0.184 0.000 0.985 31 V HN 0.946 nan 8.190 nan 0.000 0.443 32 D N 2.816 123.396 120.400 0.300 0.000 2.717 32 D HA 0.208 4.853 4.640 0.009 0.000 0.223 32 D C 0.071 176.478 176.300 0.178 0.000 1.240 32 D CA -0.392 53.752 54.000 0.240 0.000 0.801 32 D CB 2.283 43.257 40.800 0.290 0.000 1.556 32 D HN 0.643 nan 8.370 nan 0.000 0.462 33 N N 2.661 121.403 118.700 0.070 0.000 2.236 33 N HA 0.106 4.852 4.740 0.009 0.000 0.196 33 N C 0.712 176.241 175.510 0.031 0.000 1.114 33 N CA -0.224 52.831 53.050 0.008 0.000 0.859 33 N CB 0.687 39.143 38.487 -0.051 0.000 0.982 33 N HN 0.408 nan 8.380 nan 0.000 0.493 34 L N -0.234 121.012 121.223 0.038 0.000 4.232 34 L HA -0.312 4.033 4.340 0.009 0.000 0.415 34 L C 1.765 178.607 176.870 -0.046 0.000 1.168 34 L CA 0.552 55.377 54.840 -0.024 0.000 0.966 34 L CB -1.822 40.236 42.059 -0.002 0.000 2.052 34 L HN 0.344 nan 8.230 nan 0.000 0.887 35 Q N 1.713 121.496 119.800 -0.028 0.000 2.096 35 Q HA -0.208 4.138 4.340 0.009 0.000 0.208 35 Q C 1.780 177.756 176.000 -0.040 0.000 0.993 35 Q CA 3.063 58.851 55.803 -0.026 0.000 0.862 35 Q CB -0.107 28.619 28.738 -0.020 0.000 0.915 35 Q HN 0.721 nan 8.270 nan 0.000 0.416 36 T N -5.123 109.394 114.554 -0.061 0.000 3.130 36 T HA 0.463 4.819 4.350 0.009 0.000 0.288 36 T C 0.673 175.259 174.700 -0.190 0.000 0.936 36 T CA -0.051 62.008 62.100 -0.069 0.000 0.897 36 T CB 0.173 69.037 68.868 -0.007 0.000 1.178 36 T HN 0.279 nan 8.240 nan 0.000 0.543 37 G N 0.566 109.220 108.800 -0.243 0.000 2.510 37 G HA2 0.589 4.555 3.960 0.009 0.000 0.280 37 G HA3 0.589 4.555 3.960 0.009 0.000 0.280 37 G C -1.016 173.396 174.900 -0.813 0.000 1.386 37 G CA -0.617 44.270 45.100 -0.354 0.000 1.047 37 G HN 0.555 nan 8.290 nan 0.000 0.527 38 H N -1.224 117.761 119.070 -0.142 0.000 2.947 38 H HA 0.196 4.758 4.556 0.009 0.000 0.354 38 H C 0.355 175.445 175.328 -0.398 0.000 1.085 38 H CA -0.480 55.429 56.048 -0.231 0.000 1.253 38 H CB 2.351 31.938 29.762 -0.291 0.000 1.757 38 H HN 0.747 nan 8.280 nan 0.000 0.523 39 E N 1.530 121.579 120.200 -0.252 0.000 2.118 39 E HA -0.179 4.176 4.350 0.009 0.000 0.195 39 E C 0.304 176.681 176.600 -0.373 0.000 0.992 39 E CA 1.398 57.548 56.400 -0.417 0.000 0.804 39 E CB 0.303 29.825 29.700 -0.296 0.000 0.741 39 E HN 0.470 nan 8.360 nan 0.000 0.458 40 D N -0.334 119.887 120.400 -0.298 0.000 2.350 40 D HA -0.076 4.569 4.640 0.009 0.000 0.216 40 D C 1.365 177.411 176.300 -0.423 0.000 0.968 40 D CA 0.868 54.725 54.000 -0.239 0.000 0.894 40 D CB -0.042 40.778 40.800 0.033 0.000 0.909 40 D HN 0.263 nan 8.370 nan 0.000 0.520 41 A N 0.165 122.492 122.820 -0.822 0.000 2.167 41 A HA 0.059 4.384 4.320 0.009 0.000 0.214 41 A C 1.059 178.432 177.584 -0.351 0.000 1.151 41 A CA 0.061 51.668 52.037 -0.716 0.000 0.735 41 A CB -0.250 18.291 19.000 -0.764 0.000 0.802 41 A HN 0.162 nan 8.150 nan 0.000 0.467 42 I N 1.638 122.015 120.570 -0.321 0.000 2.312 42 I HA 0.119 4.294 4.170 0.009 0.000 0.291 42 I C -0.192 175.827 176.117 -0.162 0.000 1.031 42 I CA -0.387 60.768 61.300 -0.242 0.000 1.293 42 I CB 1.258 39.075 38.000 -0.306 0.000 1.403 42 I HN -0.082 nan 8.210 nan 0.000 0.484 43 T N 5.534 120.011 114.554 -0.129 0.000 2.867 43 T HA -0.047 4.309 4.350 0.009 0.000 0.297 43 T C 0.477 175.138 174.700 -0.065 0.000 0.989 43 T CA -0.136 61.909 62.100 -0.092 0.000 1.159 43 T CB 0.092 68.909 68.868 -0.086 0.000 0.928 43 T HN 0.583 nan 8.240 nan 0.000 0.538 44 E N 1.886 122.055 120.200 -0.052 0.000 2.752 44 E HA 0.108 4.463 4.350 0.009 0.000 0.241 44 E C 1.176 177.759 176.600 -0.028 0.000 1.016 44 E CA 0.635 57.014 56.400 -0.035 0.000 0.952 44 E CB -0.596 29.087 29.700 -0.027 0.000 0.921 44 E HN 0.971 nan 8.360 nan 0.000 0.515 45 G N 2.933 111.721 108.800 -0.020 0.000 3.514 45 G HA2 -0.123 3.842 3.960 0.009 0.000 0.197 45 G HA3 -0.123 3.842 3.960 0.009 0.000 0.197 45 G C -0.019 174.878 174.900 -0.005 0.000 1.098 45 G CA -0.155 44.936 45.100 -0.014 0.000 0.884 45 G HN 0.824 nan 8.290 nan 0.000 0.433 46 A N 1.078 123.897 122.820 -0.002 0.000 2.363 46 A HA 0.654 4.980 4.320 0.009 0.000 0.270 46 A C 0.320 177.929 177.584 0.042 0.000 1.121 46 A CA 0.064 52.113 52.037 0.020 0.000 0.800 46 A CB 0.588 19.600 19.000 0.020 0.000 1.052 46 A HN 0.356 nan 8.150 nan 0.000 0.493 47 K N 1.851 122.279 120.400 0.047 0.000 2.339 47 K HA 0.304 4.629 4.320 0.009 0.000 0.286 47 K C -1.325 175.332 176.600 0.094 0.000 1.050 47 K CA -0.083 56.216 56.287 0.020 0.000 0.956 47 K CB 0.306 32.790 32.500 -0.026 0.000 0.990 47 K HN 0.562 nan 8.250 nan 0.000 0.475 48 F N 5.445 125.313 119.950 -0.136 0.000 2.444 48 F HA 0.325 4.857 4.527 0.009 0.000 0.342 48 F C -1.665 174.055 175.800 -0.134 0.000 1.121 48 F CA -0.871 57.096 58.000 -0.054 0.000 0.997 48 F CB 0.647 39.618 39.000 -0.049 0.000 1.130 48 F HN 0.392 nan 8.300 nan 0.000 0.454 49 Y N 4.519 124.462 120.300 -0.596 0.000 2.334 49 Y HA 0.255 4.810 4.550 0.009 0.000 0.336 49 Y C 0.168 175.595 175.900 -0.789 0.000 0.960 49 Y CA -0.823 56.938 58.100 -0.566 0.000 1.164 49 Y CB 1.080 39.484 38.460 -0.093 0.000 1.155 49 Y HN 0.632 nan 8.280 nan 0.000 0.478 50 N N 2.469 120.660 118.700 -0.848 0.000 2.399 50 N HA 0.494 5.239 4.740 0.009 0.000 0.259 50 N C -0.089 175.175 175.510 -0.410 0.000 1.160 50 N CA 0.223 53.008 53.050 -0.442 0.000 0.946 50 N CB 0.226 38.593 38.487 -0.199 0.000 1.156 50 N HN 0.910 nan 8.380 nan 0.000 0.489 51 G N 1.701 110.122 108.800 -0.632 0.000 2.441 51 G HA2 0.101 4.066 3.960 0.009 0.000 0.294 51 G HA3 0.101 4.066 3.960 0.009 0.000 0.294 51 G C -2.109 172.328 174.900 -0.772 0.000 1.393 51 G CA -0.645 43.583 45.100 -1.453 0.000 0.796 51 G HN 0.444 nan 8.290 nan 0.000 0.494 52 D N -0.043 119.985 120.400 -0.620 0.000 2.256 52 D HA 0.348 4.994 4.640 0.009 0.000 0.246 52 D C 1.705 178.026 176.300 0.034 0.000 1.042 52 D CA -0.641 53.261 54.000 -0.164 0.000 0.841 52 D CB 2.121 42.854 40.800 -0.111 0.000 1.223 52 D HN 0.217 nan 8.370 nan 0.000 0.470 53 L N 2.741 124.015 121.223 0.085 0.000 2.270 53 L HA -0.172 4.174 4.340 0.009 0.000 0.217 53 L C 2.051 178.940 176.870 0.032 0.000 1.107 53 L CA 1.149 56.053 54.840 0.107 0.000 0.772 53 L CB -0.129 41.985 42.059 0.091 0.000 0.902 53 L HN 0.267 nan 8.230 nan 0.000 0.439 54 R N -1.082 119.421 120.500 0.005 0.000 2.312 54 R HA 0.016 4.361 4.340 0.009 0.000 0.205 54 R C 0.398 176.718 176.300 0.034 0.000 0.904 54 R CA -0.106 55.963 56.100 -0.051 0.000 1.052 54 R CB 0.108 30.433 30.300 0.041 0.000 1.014 54 R HN 0.071 nan 8.270 nan 0.000 0.503 55 D N 1.341 121.786 120.400 0.074 0.000 2.453 55 D HA 0.037 4.682 4.640 0.009 0.000 0.223 55 D C 0.358 176.764 176.300 0.176 0.000 1.183 55 D CA 0.215 54.285 54.000 0.117 0.000 0.933 55 D CB 0.761 41.607 40.800 0.076 0.000 1.038 55 D HN -0.077 nan 8.370 nan 0.000 0.513 56 K N 1.893 122.356 120.400 0.105 0.000 2.057 56 K HA -0.079 4.246 4.320 0.009 0.000 0.206 56 K C 1.966 178.618 176.600 0.087 0.000 1.050 56 K CA 1.096 57.428 56.287 0.075 0.000 0.935 56 K CB 0.109 32.630 32.500 0.036 0.000 0.715 56 K HN 0.407 nan 8.250 nan 0.000 0.439 57 A N 1.148 124.029 122.820 0.100 0.000 1.884 57 A HA -0.253 4.072 4.320 0.009 0.000 0.219 57 A C 2.036 179.681 177.584 0.102 0.000 1.197 57 A CA 1.807 53.900 52.037 0.093 0.000 0.637 57 A CB -0.973 18.085 19.000 0.096 0.000 0.827 57 A HN 0.454 nan 8.150 nan 0.000 0.450 58 F N 0.332 120.288 119.950 0.009 0.000 2.065 58 F HA -0.206 4.326 4.527 0.009 0.000 0.298 58 F C 2.000 177.780 175.800 -0.033 0.000 1.112 58 F CA 2.080 60.075 58.000 -0.009 0.000 1.212 58 F CB -0.303 38.693 39.000 -0.007 0.000 0.975 58 F HN 0.167 nan 8.300 nan 0.000 0.476 59 L N 0.167 121.307 121.223 -0.139 0.000 2.046 59 L HA -0.225 4.120 4.340 0.009 0.000 0.208 59 L C 2.788 179.578 176.870 -0.134 0.000 1.077 59 L CA 1.707 56.425 54.840 -0.204 0.000 0.747 59 L CB -0.639 41.449 42.059 0.047 0.000 0.896 59 L HN 0.190 nan 8.230 nan 0.000 0.432 60 R N 0.103 120.571 120.500 -0.054 0.000 2.105 60 R HA -0.252 4.094 4.340 0.009 0.000 0.239 60 R C 1.833 178.099 176.300 -0.057 0.000 1.135 60 R CA 2.166 58.284 56.100 0.031 0.000 0.967 60 R CB -0.154 30.215 30.300 0.115 0.000 0.861 60 R HN 0.325 nan 8.270 nan 0.000 0.442 61 D N -0.928 119.382 120.400 -0.149 0.000 2.183 61 D HA -0.095 4.551 4.640 0.009 0.000 0.203 61 D C 1.730 177.815 176.300 -0.358 0.000 0.969 61 D CA 0.794 54.683 54.000 -0.185 0.000 0.842 61 D CB 0.289 41.001 40.800 -0.147 0.000 0.957 61 D HN 0.044 nan 8.370 nan 0.000 0.484 62 V N -0.095 119.449 119.914 -0.616 0.000 2.307 62 V HA -0.187 3.938 4.120 0.009 0.000 0.245 62 V C 1.974 177.679 176.094 -0.649 0.000 1.045 62 V CA 1.345 63.107 62.300 -0.897 0.000 1.024 62 V CB -0.629 30.490 31.823 -1.173 0.000 0.651 62 V HN 0.196 nan 8.190 nan 0.000 0.449 63 F N 0.600 120.147 119.950 -0.672 0.000 2.102 63 F HA -0.191 4.342 4.527 0.009 0.000 0.298 63 F C 2.653 177.971 175.800 -0.804 0.000 1.105 63 F CA 2.095 59.586 58.000 -0.848 0.000 1.239 63 F CB -1.274 36.915 39.000 -1.352 0.000 0.991 63 F HN 0.046 nan 8.300 nan 0.000 0.474 64 T N -0.155 114.119 114.554 -0.466 0.000 2.597 64 T HA -0.291 4.065 4.350 0.009 0.000 0.267 64 T C 1.489 176.164 174.700 -0.041 0.000 1.053 64 T CA 1.950 64.023 62.100 -0.045 0.000 1.165 64 T CB -0.562 68.377 68.868 0.119 0.000 0.863 64 T HN 0.452 nan 8.240 nan 0.000 0.427 65 Q N 0.534 120.278 119.800 -0.094 0.000 2.237 65 Q HA 0.329 4.674 4.340 0.009 0.000 0.252 65 Q C -0.102 175.861 176.000 -0.062 0.000 0.877 65 Q CA -0.222 55.555 55.803 -0.043 0.000 1.011 65 Q CB 0.464 29.201 28.738 -0.002 0.000 1.118 65 Q HN 0.327 nan 8.270 nan 0.000 0.458 66 E N 0.492 120.613 120.200 -0.131 0.000 2.447 66 E HA 0.419 4.775 4.350 0.009 0.000 0.258 66 E C -0.855 175.684 176.600 -0.102 0.000 0.916 66 E CA -1.015 55.315 56.400 -0.117 0.000 0.846 66 E CB 1.079 30.662 29.700 -0.195 0.000 1.517 66 E HN 0.086 nan 8.360 nan 0.000 0.418 67 N N 1.428 120.078 118.700 -0.084 0.000 2.623 67 N HA 0.266 5.011 4.740 0.009 0.000 0.256 67 N C -0.940 174.527 175.510 -0.072 0.000 1.045 67 N CA -0.288 52.731 53.050 -0.051 0.000 0.863 67 N CB 0.678 39.166 38.487 0.001 0.000 1.182 67 N HN 0.286 nan 8.380 nan 0.000 0.523 68 I N 1.745 122.241 120.570 -0.122 0.000 2.416 68 I HA 0.088 4.264 4.170 0.009 0.000 0.288 68 I C 1.668 177.794 176.117 0.015 0.000 1.051 68 I CA 0.076 61.300 61.300 -0.126 0.000 1.375 68 I CB 1.199 38.993 38.000 -0.342 0.000 1.407 68 I HN 0.585 nan 8.210 nan 0.000 0.516 69 E N 5.290 125.502 120.200 0.020 0.000 2.251 69 E HA 0.372 4.727 4.350 0.009 0.000 0.194 69 E C 0.210 176.858 176.600 0.079 0.000 0.964 69 E CA 0.224 56.658 56.400 0.057 0.000 0.868 69 E CB 0.689 30.412 29.700 0.038 0.000 0.828 69 E HN 0.739 nan 8.360 nan 0.000 0.481 70 A N 0.024 122.882 122.820 0.062 0.000 2.612 70 A HA 0.589 4.915 4.320 0.009 0.000 0.293 70 A C -1.579 176.030 177.584 0.043 0.000 1.075 70 A CA -0.697 51.389 52.037 0.081 0.000 0.680 70 A CB 2.076 21.117 19.000 0.068 0.000 1.279 70 A HN 0.031 nan 8.150 nan 0.000 0.411 71 V N 1.793 121.721 119.914 0.024 0.000 2.588 71 V HA 0.583 4.708 4.120 0.009 0.000 0.304 71 V C -0.371 175.565 176.094 -0.264 0.000 1.042 71 V CA -0.190 62.056 62.300 -0.091 0.000 0.877 71 V CB 1.666 33.458 31.823 -0.051 0.000 0.996 71 V HN 0.873 nan 8.190 nan 0.000 0.425 72 M N 4.094 123.583 119.600 -0.184 0.000 2.125 72 M HA 0.436 4.922 4.480 0.009 0.000 0.321 72 M C -0.835 175.299 176.300 -0.276 0.000 0.983 72 M CA -0.469 54.708 55.300 -0.206 0.000 0.934 72 M CB 1.423 34.057 32.600 0.057 0.000 1.542 72 M HN 0.785 nan 8.290 nan 0.000 0.424 73 H N 2.643 121.398 119.070 -0.525 0.000 2.594 73 H HA 0.348 4.910 4.556 0.009 0.000 0.304 73 H C -0.916 174.143 175.328 -0.447 0.000 1.068 73 H CA -0.014 55.871 56.048 -0.271 0.000 1.308 73 H CB 0.564 30.354 29.762 0.045 0.000 1.409 73 H HN 0.617 nan 8.280 nan 0.000 0.460 74 F N 3.006 122.917 119.950 -0.065 0.000 2.772 74 F HA 0.312 4.844 4.527 0.008 0.000 0.316 74 F C 1.054 176.831 175.800 -0.040 0.000 1.114 74 F CA -0.072 57.940 58.000 0.020 0.000 1.191 74 F CB 0.647 39.643 39.000 -0.007 0.000 1.065 74 F HN 0.597 nan 8.300 nan 0.000 0.534 75 A N 1.181 123.874 122.820 -0.213 0.000 3.202 75 A HA 0.746 5.071 4.320 0.009 0.000 0.258 75 A C 0.428 178.079 177.584 0.111 0.000 1.572 75 A CA 0.060 52.032 52.037 -0.108 0.000 1.241 75 A CB -1.043 17.801 19.000 -0.259 0.000 1.127 75 A HN 0.141 nan 8.150 nan 0.000 0.648 76 A N 0.280 123.230 122.820 0.216 0.000 2.355 76 A HA 0.635 4.960 4.320 0.009 0.000 0.324 76 A C -0.799 176.852 177.584 0.113 0.000 1.117 76 A CA -0.714 51.460 52.037 0.228 0.000 0.785 76 A CB 0.680 19.889 19.000 0.347 0.000 1.254 76 A HN 0.373 nan 8.150 nan 0.000 0.453 77 D N 1.329 121.708 120.400 -0.035 0.000 2.417 77 D HA 0.250 4.896 4.640 0.009 0.000 0.250 77 D C 0.603 176.939 176.300 0.060 0.000 1.166 77 D CA 0.577 54.467 54.000 -0.182 0.000 0.881 77 D CB 1.387 41.681 40.800 -0.843 0.000 1.164 77 D HN 0.347 nan 8.370 nan 0.000 0.467 78 S N 1.231 116.940 115.700 0.014 0.000 2.524 78 S HA 0.138 4.613 4.470 0.009 0.000 0.215 78 S C 0.794 175.096 174.600 -0.497 0.000 0.986 78 S CA -0.330 57.728 58.200 -0.236 0.000 0.911 78 S CB 0.287 63.434 63.200 -0.090 0.000 0.805 78 S HN 0.329 nan 8.310 nan 0.000 0.501 79 L N 1.888 123.066 121.223 -0.074 0.000 2.278 79 L HA 0.279 4.625 4.340 0.009 0.000 0.287 79 L C 1.298 178.053 176.870 -0.192 0.000 1.072 79 L CA -0.463 54.312 54.840 -0.110 0.000 0.819 79 L CB 0.939 43.009 42.059 0.017 0.000 1.176 79 L HN -0.033 nan 8.230 nan 0.000 0.435 80 V N 3.332 123.123 119.914 -0.205 0.000 2.237 80 V HA -0.226 3.900 4.120 0.009 0.000 0.245 80 V C 2.268 178.275 176.094 -0.145 0.000 1.046 80 V CA 2.465 64.684 62.300 -0.135 0.000 1.007 80 V CB -0.858 30.943 31.823 -0.037 0.000 0.638 80 V HN 1.067 nan 8.190 nan 0.000 0.445 81 G N -0.419 108.316 108.800 -0.109 0.000 2.422 81 G HA2 -0.181 3.784 3.960 0.009 0.000 0.218 81 G HA3 -0.181 3.784 3.960 0.009 0.000 0.218 81 G C 1.645 176.481 174.900 -0.108 0.000 1.146 81 G CA 1.164 46.210 45.100 -0.091 0.000 0.769 81 G HN 0.385 nan 8.290 nan 0.000 0.547 82 V N 1.850 121.697 119.914 -0.112 0.000 2.407 82 V HA -0.199 3.927 4.120 0.009 0.000 0.248 82 V C 3.223 179.150 176.094 -0.278 0.000 1.055 82 V CA 2.235 64.483 62.300 -0.087 0.000 1.049 82 V CB -0.500 31.355 31.823 0.053 0.000 0.662 82 V HN 0.617 nan 8.190 nan 0.000 0.455 83 S N -0.162 115.141 115.700 -0.661 0.000 2.399 83 S HA -0.205 4.271 4.470 0.009 0.000 0.231 83 S C 1.892 176.281 174.600 -0.353 0.000 1.022 83 S CA 1.445 59.054 58.200 -0.985 0.000 0.983 83 S CB -0.349 62.230 63.200 -1.034 0.000 0.803 83 S HN 0.411 nan 8.310 nan 0.000 0.480 84 M N 0.912 120.389 119.600 -0.205 0.000 2.419 84 M HA 0.205 4.691 4.480 0.009 0.000 0.264 84 M C 1.891 178.158 176.300 -0.054 0.000 1.082 84 M CA 1.012 56.259 55.300 -0.090 0.000 1.119 84 M CB -1.108 31.457 32.600 -0.058 0.000 1.398 84 M HN 0.488 nan 8.290 nan 0.000 0.453 85 E N -0.014 120.150 120.200 -0.059 0.000 2.201 85 E HA 0.014 4.370 4.350 0.009 0.000 0.193 85 E C 0.349 176.958 176.600 0.015 0.000 0.957 85 E CA 0.518 56.910 56.400 -0.014 0.000 0.858 85 E CB 0.505 30.202 29.700 -0.006 0.000 0.816 85 E HN 0.183 nan 8.360 nan 0.000 0.475 86 K N 0.923 121.336 120.400 0.023 0.000 2.800 86 K HA 0.142 4.467 4.320 0.009 0.000 0.185 86 K C -2.116 174.569 176.600 0.142 0.000 1.082 86 K CA -1.344 55.002 56.287 0.097 0.000 0.978 86 K CB 1.357 33.946 32.500 0.148 0.000 1.364 86 K HN -0.043 nan 8.250 nan 0.000 0.592 87 P HA -0.176 nan 4.420 nan 0.000 0.216 87 P C 1.103 178.595 177.300 0.320 0.000 1.153 87 P CA 1.093 64.302 63.100 0.182 0.000 0.844 87 P CB 0.313 32.107 31.700 0.158 0.000 0.787 88 L N -0.393 120.966 121.223 0.226 0.000 2.083 88 L HA -0.187 4.159 4.340 0.009 0.000 0.209 88 L C 2.908 179.924 176.870 0.244 0.000 1.083 88 L CA 1.525 56.491 54.840 0.211 0.000 0.752 88 L CB -1.063 41.054 42.059 0.097 0.000 0.899 88 L HN 0.037 nan 8.230 nan 0.000 0.433 89 Q N -1.017 118.923 119.800 0.232 0.000 2.124 89 Q HA -0.218 4.127 4.340 0.009 0.000 0.202 89 Q C 2.116 178.252 176.000 0.226 0.000 0.977 89 Q CA 1.561 57.489 55.803 0.207 0.000 0.850 89 Q CB -0.263 28.588 28.738 0.189 0.000 0.901 89 Q HN 0.476 nan 8.270 nan 0.000 0.429 90 Y N -0.562 119.814 120.300 0.126 0.000 2.220 90 Y HA -0.196 4.359 4.550 0.009 0.000 0.291 90 Y C 1.963 177.908 175.900 0.075 0.000 1.129 90 Y CA 0.929 59.084 58.100 0.092 0.000 1.161 90 Y CB -0.375 38.120 38.460 0.058 0.000 0.997 90 Y HN 0.098 nan 8.280 nan 0.000 0.522 91 Y N -0.054 120.384 120.300 0.231 0.000 2.181 91 Y HA -0.271 4.284 4.550 0.009 0.000 0.288 91 Y C 2.609 178.592 175.900 0.139 0.000 1.146 91 Y CA 1.708 59.899 58.100 0.151 0.000 1.164 91 Y CB -0.491 38.031 38.460 0.103 0.000 0.982 91 Y HN 0.140 nan 8.280 nan 0.000 0.515 92 N N 0.592 119.464 118.700 0.287 0.000 2.039 92 N HA -0.231 4.515 4.740 0.009 0.000 0.193 92 N C 1.704 177.352 175.510 0.231 0.000 1.044 92 N CA 1.781 54.970 53.050 0.231 0.000 0.847 92 N CB -0.580 38.000 38.487 0.154 0.000 1.030 92 N HN 0.362 nan 8.380 nan 0.000 0.422 93 N N 0.547 119.325 118.700 0.130 0.000 2.058 93 N HA -0.083 4.662 4.740 0.009 0.000 0.191 93 N C 1.351 176.919 175.510 0.097 0.000 1.037 93 N CA 1.607 54.703 53.050 0.077 0.000 0.848 93 N CB -0.137 38.324 38.487 -0.043 0.000 1.021 93 N HN 0.232 nan 8.380 nan 0.000 0.422 94 N N -0.387 118.357 118.700 0.074 0.000 2.132 94 N HA -0.050 4.695 4.740 0.009 0.000 0.187 94 N C 1.778 177.348 175.510 0.099 0.000 1.038 94 N CA 1.111 54.223 53.050 0.104 0.000 0.846 94 N CB -0.693 37.846 38.487 0.087 0.000 1.012 94 N HN 0.075 nan 8.380 nan 0.000 0.429 95 V N 0.695 120.664 119.914 0.092 0.000 2.255 95 V HA -0.191 3.934 4.120 0.009 0.000 0.243 95 V C 2.093 178.278 176.094 0.153 0.000 1.038 95 V CA 1.304 63.662 62.300 0.096 0.000 1.008 95 V CB -0.741 31.184 31.823 0.170 0.000 0.645 95 V HN 0.223 nan 8.190 nan 0.000 0.449 96 Y N 2.070 122.417 120.300 0.078 0.000 2.181 96 Y HA -0.104 4.451 4.550 0.009 0.000 0.288 96 Y C 2.286 178.222 175.900 0.060 0.000 1.146 96 Y CA 1.307 59.442 58.100 0.059 0.000 1.164 96 Y CB -1.001 37.498 38.460 0.066 0.000 0.982 96 Y HN 0.182 nan 8.280 nan 0.000 0.515 97 G N 0.057 108.874 108.800 0.028 0.000 2.586 97 G HA2 -0.369 3.596 3.960 0.009 0.000 0.218 97 G HA3 -0.369 3.596 3.960 0.009 0.000 0.218 97 G C 1.910 176.813 174.900 0.004 0.000 1.216 97 G CA 1.688 46.778 45.100 -0.016 0.000 0.786 97 G HN 0.613 nan 8.290 nan 0.000 0.583 98 A N 0.142 123.005 122.820 0.072 0.000 1.940 98 A HA 0.022 4.347 4.320 0.009 0.000 0.219 98 A C 2.394 179.936 177.584 -0.070 0.000 1.176 98 A CA 1.889 53.950 52.037 0.040 0.000 0.631 98 A CB -0.436 18.481 19.000 -0.138 0.000 0.814 98 A HN 0.540 nan 8.150 nan 0.000 0.446 99 L N -0.265 120.892 121.223 -0.110 0.000 2.046 99 L HA -0.159 4.186 4.340 0.009 0.000 0.208 99 L C 2.459 179.219 176.870 -0.183 0.000 1.077 99 L CA 2.135 56.890 54.840 -0.140 0.000 0.747 99 L CB -0.993 41.034 42.059 -0.053 0.000 0.896 99 L HN 0.458 nan 8.230 nan 0.000 0.432 100 C N -0.867 118.273 119.300 -0.266 0.000 2.413 100 C HA -0.164 4.301 4.460 0.009 0.000 0.277 100 C C 2.680 177.593 174.990 -0.129 0.000 1.228 100 C CA 0.894 59.763 59.018 -0.249 0.000 1.731 100 C CB -1.280 26.247 27.740 -0.354 0.000 2.042 100 C HN 0.700 nan 8.230 nan 0.000 0.468 101 L N 0.891 122.088 121.223 -0.044 0.000 1.997 101 L HA -0.189 4.156 4.340 0.009 0.000 0.216 101 L C 2.299 179.153 176.870 -0.027 0.000 1.074 101 L CA 1.972 56.842 54.840 0.050 0.000 0.763 101 L CB -0.940 41.256 42.059 0.228 0.000 0.890 101 L HN 0.352 nan 8.230 nan 0.000 0.434 102 L N -0.910 120.259 121.223 -0.090 0.000 2.056 102 L HA -0.199 4.146 4.340 0.009 0.000 0.207 102 L C 2.514 179.186 176.870 -0.330 0.000 1.078 102 L CA 1.484 56.173 54.840 -0.250 0.000 0.749 102 L CB -0.698 41.104 42.059 -0.428 0.000 0.901 102 L HN 0.355 nan 8.230 nan 0.000 0.433 103 E N -0.327 119.714 120.200 -0.264 0.000 2.160 103 E HA -0.203 4.152 4.350 0.009 0.000 0.195 103 E C 2.238 178.729 176.600 -0.182 0.000 0.991 103 E CA 1.281 57.550 56.400 -0.218 0.000 0.810 103 E CB -0.054 29.558 29.700 -0.148 0.000 0.742 103 E HN 0.309 nan 8.360 nan 0.000 0.466 104 V N 0.892 120.687 119.914 -0.199 0.000 2.446 104 V HA -0.185 3.940 4.120 0.009 0.000 0.244 104 V C 2.213 178.090 176.094 -0.361 0.000 1.039 104 V CA 1.200 63.352 62.300 -0.246 0.000 1.045 104 V CB -0.272 31.362 31.823 -0.315 0.000 0.681 104 V HN 0.287 nan 8.190 nan 0.000 0.459 105 M N -0.065 119.310 119.600 -0.376 0.000 2.144 105 M HA -0.253 4.232 4.480 0.009 0.000 0.260 105 M C 1.971 178.249 176.300 -0.036 0.000 1.067 105 M CA 2.314 57.476 55.300 -0.230 0.000 1.095 105 M CB -0.549 32.062 32.600 0.018 0.000 1.365 105 M HN 0.398 nan 8.290 nan 0.000 0.406 106 D N 0.182 120.536 120.400 -0.078 0.000 2.097 106 D HA -0.158 4.488 4.640 0.009 0.000 0.197 106 D C 1.692 177.983 176.300 -0.014 0.000 0.984 106 D CA 1.366 55.370 54.000 0.007 0.000 0.826 106 D CB 0.099 40.846 40.800 -0.088 0.000 0.973 106 D HN 0.335 nan 8.370 nan 0.000 0.460 107 E N -1.181 118.973 120.200 -0.076 0.000 2.130 107 E HA -0.181 4.175 4.350 0.009 0.000 0.196 107 E C 1.187 177.601 176.600 -0.310 0.000 0.998 107 E CA 0.902 57.191 56.400 -0.185 0.000 0.806 107 E CB -0.098 29.479 29.700 -0.205 0.000 0.738 107 E HN 0.408 nan 8.360 nan 0.000 0.459 108 F N -0.149 119.740 119.950 -0.101 0.000 2.664 108 F HA 0.191 4.723 4.527 0.009 0.000 0.303 108 F C 0.269 176.086 175.800 0.028 0.000 1.092 108 F CA -0.186 57.798 58.000 -0.025 0.000 1.305 108 F CB 0.688 39.687 39.000 -0.002 0.000 1.054 108 F HN -0.303 nan 8.300 nan 0.000 0.565 109 K N 0.232 120.720 120.400 0.146 0.000 3.035 109 K HA -0.161 4.164 4.320 0.009 0.000 0.262 109 K C -0.466 176.239 176.600 0.175 0.000 1.024 109 K CA 0.213 56.583 56.287 0.138 0.000 0.748 109 K CB -2.403 30.149 32.500 0.087 0.000 1.247 109 K HN 0.092 nan 8.250 nan 0.000 0.482 110 V N 2.076 122.123 119.914 0.222 0.000 2.508 110 V HA 0.018 4.144 4.120 0.009 0.000 0.281 110 V C 1.340 177.575 176.094 0.235 0.000 1.041 110 V CA 0.537 62.984 62.300 0.245 0.000 1.016 110 V CB 1.215 33.243 31.823 0.342 0.000 0.984 110 V HN 0.335 nan 8.190 nan 0.000 0.478 111 D N 2.351 122.865 120.400 0.191 0.000 2.540 111 D HA 0.162 4.808 4.640 0.009 0.000 0.229 111 D C 0.117 176.515 176.300 0.164 0.000 1.250 111 D CA -0.284 53.811 54.000 0.158 0.000 0.817 111 D CB 0.355 41.208 40.800 0.089 0.000 1.060 111 D HN 0.466 nan 8.370 nan 0.000 0.508 112 K N 0.235 120.758 120.400 0.204 0.000 2.397 112 K HA 0.521 4.847 4.320 0.009 0.000 0.253 112 K C -1.789 174.997 176.600 0.309 0.000 0.932 112 K CA -0.816 55.597 56.287 0.210 0.000 0.795 112 K CB 2.252 34.830 32.500 0.131 0.000 1.159 112 K HN -0.003 nan 8.250 nan 0.000 0.424 113 F N 4.455 124.506 119.950 0.168 0.000 2.617 113 F HA 0.400 4.932 4.527 0.009 0.000 0.325 113 F C -1.229 174.706 175.800 0.226 0.000 1.179 113 F CA -1.013 57.106 58.000 0.198 0.000 0.965 113 F CB 0.920 40.044 39.000 0.206 0.000 1.232 113 F HN 0.260 nan 8.300 nan 0.000 0.461 114 I N 6.686 127.318 120.570 0.103 0.000 2.321 114 I HA 0.256 4.432 4.170 0.009 0.000 0.291 114 I C -0.829 175.416 176.117 0.213 0.000 0.998 114 I CA -0.640 60.806 61.300 0.244 0.000 1.227 114 I CB 0.983 39.106 38.000 0.205 0.000 1.368 114 I HN 0.448 nan 8.210 nan 0.000 0.466 115 F N 5.237 125.368 119.950 0.301 0.000 2.427 115 F HA 0.405 4.937 4.527 0.009 0.000 0.346 115 F C 0.441 176.374 175.800 0.223 0.000 1.120 115 F CA -0.574 57.580 58.000 0.257 0.000 1.033 115 F CB 1.652 40.832 39.000 0.300 0.000 1.126 115 F HN 0.373 nan 8.300 nan 0.000 0.462 116 S N 4.736 120.119 115.700 -0.528 0.000 2.473 116 S HA 0.331 4.807 4.470 0.009 0.000 0.312 116 S C 0.095 174.180 174.600 -0.859 0.000 1.087 116 S CA -0.202 57.827 58.200 -0.285 0.000 1.077 116 S CB 0.039 63.234 63.200 -0.008 0.000 1.065 116 S HN 0.819 nan 8.310 nan 0.000 0.510 117 S N 3.044 118.344 115.700 -0.666 0.000 2.495 117 S HA 0.720 5.196 4.470 0.009 0.000 0.273 117 S C 0.137 174.447 174.600 -0.484 0.000 1.156 117 S CA -0.326 57.531 58.200 -0.573 0.000 1.032 117 S CB 1.269 64.357 63.200 -0.186 0.000 1.160 117 S HN 0.668 nan 8.310 nan 0.000 0.489 118 T N -0.839 113.455 114.554 -0.435 0.000 2.923 118 T HA 0.608 4.963 4.350 0.009 0.000 0.311 118 T C 0.120 174.560 174.700 -0.434 0.000 1.183 118 T CA 0.010 61.808 62.100 -0.502 0.000 1.020 118 T CB 1.139 69.789 68.868 -0.364 0.000 1.165 118 T HN 0.701 nan 8.240 nan 0.000 0.482 119 A N 2.067 124.566 122.820 -0.534 0.000 2.235 119 A HA 0.453 4.779 4.320 0.009 0.000 0.208 119 A C 2.190 179.648 177.584 -0.210 0.000 1.172 119 A CA 1.275 52.990 52.037 -0.537 0.000 0.786 119 A CB -0.752 17.422 19.000 -1.378 0.000 0.804 119 A HN 1.104 nan 8.150 nan 0.000 0.479 120 A N -1.149 121.615 122.820 -0.092 0.000 2.119 120 A HA -0.005 4.320 4.320 0.009 0.000 0.217 120 A C 2.062 179.629 177.584 -0.029 0.000 1.153 120 A CA 1.764 53.868 52.037 0.112 0.000 0.692 120 A CB -0.973 18.122 19.000 0.158 0.000 0.799 120 A HN 0.348 nan 8.150 nan 0.000 0.458 121 T N -0.855 113.564 114.554 -0.224 0.000 2.802 121 T HA -0.216 4.140 4.350 0.009 0.000 0.269 121 T C 1.393 175.920 174.700 -0.289 0.000 1.062 121 T CA 2.031 63.935 62.100 -0.328 0.000 1.133 121 T CB -0.481 68.086 68.868 -0.502 0.000 0.852 121 T HN 0.678 nan 8.240 nan 0.000 0.485 122 Y N 0.727 121.020 120.300 -0.012 0.000 2.457 122 Y HA 0.268 4.825 4.550 0.012 0.000 0.292 122 Y C 2.019 177.950 175.900 0.052 0.000 1.125 122 Y CA 0.076 58.195 58.100 0.030 0.000 1.254 122 Y CB -0.773 37.733 38.460 0.075 0.000 1.012 122 Y HN 0.362 nan 8.280 nan 0.000 0.555 123 G N 0.718 109.632 108.800 0.190 0.000 2.574 123 G HA2 -0.343 3.622 3.960 0.009 0.000 0.282 123 G HA3 -0.343 3.622 3.960 0.009 0.000 0.282 123 G C -0.328 174.666 174.900 0.157 0.000 1.257 123 G CA 0.006 45.191 45.100 0.142 0.000 0.956 123 G HN 0.359 nan 8.290 nan 0.000 0.560 124 E N -0.285 119.979 120.200 0.106 0.000 2.324 124 E HA 0.455 4.811 4.350 0.009 0.000 0.271 124 E C 0.328 176.981 176.600 0.087 0.000 1.028 124 E CA -0.356 56.094 56.400 0.084 0.000 0.890 124 E CB 1.477 31.212 29.700 0.058 0.000 1.004 124 E HN 0.496 nan 8.360 nan 0.000 0.431 125 V N 2.260 122.218 119.914 0.073 0.000 3.166 125 V HA 0.161 4.287 4.120 0.009 0.000 0.317 125 V C 0.442 176.553 176.094 0.028 0.000 1.136 125 V CA -0.581 61.752 62.300 0.055 0.000 1.035 125 V CB 1.914 33.760 31.823 0.038 0.000 1.110 125 V HN 0.875 nan 8.190 nan 0.000 0.450 126 D N -0.143 120.269 120.400 0.018 0.000 2.513 126 D HA 0.137 4.782 4.640 0.009 0.000 0.222 126 D C -0.249 176.053 176.300 0.004 0.000 1.210 126 D CA 0.144 54.152 54.000 0.013 0.000 0.825 126 D CB 1.383 42.193 40.800 0.018 0.000 1.037 126 D HN 0.222 nan 8.370 nan 0.000 0.506 127 V N 0.277 120.187 119.914 -0.005 0.000 3.001 127 V HA 0.209 4.334 4.120 0.009 0.000 0.314 127 V C 0.215 176.299 176.094 -0.017 0.000 1.099 127 V CA -0.541 61.752 62.300 -0.011 0.000 0.989 127 V CB 2.387 34.201 31.823 -0.016 0.000 1.040 127 V HN -0.183 nan 8.190 nan 0.000 0.434 128 D N 1.906 122.298 120.400 -0.014 0.000 2.224 128 D HA 0.032 4.677 4.640 0.009 0.000 0.205 128 D C 0.074 176.364 176.300 -0.018 0.000 0.965 128 D CA 1.289 55.279 54.000 -0.017 0.000 0.852 128 D CB 0.482 41.276 40.800 -0.011 0.000 0.947 128 D HN 0.247 nan 8.370 nan 0.000 0.494 129 L N 0.837 122.051 121.223 -0.015 0.000 2.406 129 L HA 0.362 4.707 4.340 0.009 0.000 0.272 129 L C -0.995 175.855 176.870 -0.034 0.000 0.980 129 L CA -0.492 54.343 54.840 -0.009 0.000 0.831 129 L CB 1.882 43.943 42.059 0.003 0.000 1.253 129 L HN -0.229 nan 8.230 nan 0.000 0.406 130 I N 4.572 125.110 120.570 -0.054 0.000 2.322 130 I HA 0.253 4.429 4.170 0.009 0.000 0.292 130 I C 0.874 176.890 176.117 -0.169 0.000 1.060 130 I CA -0.168 61.020 61.300 -0.187 0.000 1.309 130 I CB 0.933 38.712 38.000 -0.369 0.000 1.415 130 I HN 0.731 nan 8.210 nan 0.000 0.492 131 T N 0.986 115.466 114.554 -0.124 0.000 2.852 131 T HA 0.259 4.615 4.350 0.009 0.000 0.281 131 T C 0.869 175.559 174.700 -0.016 0.000 0.993 131 T CA -0.491 61.581 62.100 -0.046 0.000 0.933 131 T CB 1.215 70.077 68.868 -0.011 0.000 1.187 131 T HN 0.537 nan 8.240 nan 0.000 0.559 132 E N 0.197 120.435 120.200 0.064 0.000 2.347 132 E HA -0.036 4.320 4.350 0.009 0.000 0.196 132 E C 1.819 178.586 176.600 0.278 0.000 1.008 132 E CA 0.635 57.165 56.400 0.217 0.000 0.852 132 E CB -0.018 29.680 29.700 -0.004 0.000 0.783 132 E HN 0.732 nan 8.360 nan 0.000 0.505 133 E N 0.270 120.554 120.200 0.141 0.000 2.494 133 E HA 0.002 4.358 4.350 0.009 0.000 0.193 133 E C -0.055 176.612 176.600 0.111 0.000 1.074 133 E CA 0.258 56.732 56.400 0.123 0.000 0.867 133 E CB -0.173 29.567 29.700 0.067 0.000 0.924 133 E HN -0.027 nan 8.360 nan 0.000 0.502 134 T N 3.881 118.507 114.554 0.121 0.000 2.870 134 T HA 0.145 4.500 4.350 0.009 0.000 0.300 134 T C 0.679 175.511 174.700 0.220 0.000 0.989 134 T CA -0.274 61.895 62.100 0.114 0.000 1.139 134 T CB 0.342 69.188 68.868 -0.038 0.000 0.920 134 T HN 0.286 nan 8.240 nan 0.000 0.537 135 M N 2.673 122.356 119.600 0.138 0.000 2.250 135 M HA 0.194 4.680 4.480 0.009 0.000 0.337 135 M C 0.318 176.706 176.300 0.147 0.000 1.161 135 M CA -0.263 55.098 55.300 0.103 0.000 1.088 135 M CB -0.124 32.512 32.600 0.061 0.000 1.639 135 M HN 0.546 nan 8.290 nan 0.000 0.447 136 T N 0.961 115.535 114.554 0.032 0.000 2.806 136 T HA 0.408 4.763 4.350 0.009 0.000 0.290 136 T C -0.445 174.238 174.700 -0.027 0.000 0.966 136 T CA -0.780 61.289 62.100 -0.052 0.000 1.060 136 T CB 0.658 69.394 68.868 -0.220 0.000 0.927 136 T HN 0.878 nan 8.240 nan 0.000 0.485 137 N N 3.210 121.908 118.700 -0.002 0.000 2.732 137 N HA 0.349 5.094 4.740 0.009 0.000 0.235 137 N C -3.043 172.472 175.510 0.008 0.000 1.466 137 N CA -1.206 51.848 53.050 0.006 0.000 0.751 137 N CB 0.932 39.438 38.487 0.031 0.000 1.317 137 N HN 0.373 nan 8.380 nan 0.000 0.525 138 P HA 0.038 nan 4.420 nan 0.000 0.267 138 P C 0.471 177.780 177.300 0.016 0.000 1.200 138 P CA 0.114 63.205 63.100 -0.016 0.000 0.772 138 P CB 0.721 32.389 31.700 -0.053 0.000 0.855 139 T N -1.637 112.937 114.554 0.034 0.000 3.174 139 T HA 0.286 4.641 4.350 0.009 0.000 0.269 139 T C 0.074 174.796 174.700 0.038 0.000 1.017 139 T CA -0.337 61.787 62.100 0.039 0.000 0.899 139 T CB -0.970 67.927 68.868 0.048 0.000 1.077 139 T HN 0.570 nan 8.240 nan 0.000 0.552 140 N N -1.715 117.007 118.700 0.036 0.000 3.046 140 N HA 0.299 5.044 4.740 0.009 0.000 0.243 140 N C 0.417 175.941 175.510 0.024 0.000 1.452 140 N CA -0.596 52.474 53.050 0.033 0.000 0.882 140 N CB 0.488 39.002 38.487 0.045 0.000 1.425 140 N HN -0.197 nan 8.380 nan 0.000 0.517 141 T N -0.836 113.722 114.554 0.008 0.000 2.720 141 T HA -0.195 4.160 4.350 0.009 0.000 0.268 141 T C 1.152 175.838 174.700 -0.023 0.000 1.037 141 T CA 1.801 63.896 62.100 -0.009 0.000 1.144 141 T CB -0.641 68.210 68.868 -0.029 0.000 0.864 141 T HN 0.517 nan 8.240 nan 0.000 0.444 142 Y N 2.279 122.512 120.300 -0.112 0.000 2.030 142 Y HA -0.130 4.425 4.550 0.008 0.000 0.274 142 Y C 2.601 178.493 175.900 -0.012 0.000 1.153 142 Y CA 1.388 59.482 58.100 -0.010 0.000 1.115 142 Y CB -1.125 37.339 38.460 0.007 0.000 0.969 142 Y HN 0.157 nan 8.280 nan 0.000 0.488 143 G N -0.629 108.051 108.800 -0.199 0.000 2.469 143 G HA2 -0.354 3.612 3.960 0.009 0.000 0.219 143 G HA3 -0.354 3.612 3.960 0.009 0.000 0.219 143 G C 1.534 176.291 174.900 -0.239 0.000 1.150 143 G CA 1.189 46.107 45.100 -0.304 0.000 0.763 143 G HN 0.473 nan 8.290 nan 0.000 0.561 144 E N 0.437 120.550 120.200 -0.145 0.000 2.058 144 E HA -0.140 4.216 4.350 0.009 0.000 0.194 144 E C 2.917 179.402 176.600 -0.193 0.000 0.997 144 E CA 1.996 58.325 56.400 -0.118 0.000 0.801 144 E CB -0.471 29.214 29.700 -0.025 0.000 0.746 144 E HN 0.516 nan 8.360 nan 0.000 0.450 145 T N -0.802 113.577 114.554 -0.292 0.000 2.708 145 T HA -0.141 4.215 4.350 0.009 0.000 0.266 145 T C 1.735 176.327 174.700 -0.180 0.000 1.037 145 T CA 1.144 63.048 62.100 -0.328 0.000 1.146 145 T CB -0.238 68.453 68.868 -0.295 0.000 0.865 145 T HN -0.016 nan 8.240 nan 0.000 0.435 146 K N 1.098 121.389 120.400 -0.181 0.000 2.032 146 K HA 0.023 4.349 4.320 0.009 0.000 0.209 146 K C 2.297 178.840 176.600 -0.096 0.000 1.048 146 K CA 0.914 57.163 56.287 -0.063 0.000 0.927 146 K CB -1.029 31.357 32.500 -0.189 0.000 0.712 146 K HN 0.316 nan 8.250 nan 0.000 0.441 147 L N 1.298 122.417 121.223 -0.173 0.000 2.042 147 L HA -0.133 4.212 4.340 0.009 0.000 0.210 147 L C 2.314 179.075 176.870 -0.183 0.000 1.076 147 L CA 1.948 56.673 54.840 -0.190 0.000 0.749 147 L CB -0.826 41.120 42.059 -0.189 0.000 0.893 147 L HN 0.194 nan 8.230 nan 0.000 0.432 148 A N -0.311 122.427 122.820 -0.136 0.000 1.892 148 A HA -0.246 4.080 4.320 0.009 0.000 0.218 148 A C 2.271 179.746 177.584 -0.182 0.000 1.188 148 A CA 2.374 54.354 52.037 -0.096 0.000 0.631 148 A CB -0.974 18.023 19.000 -0.006 0.000 0.822 148 A HN 0.519 nan 8.150 nan 0.000 0.447 149 I N -0.570 119.837 120.570 -0.272 0.000 2.315 149 I HA -0.245 3.930 4.170 0.009 0.000 0.248 149 I C 2.491 178.207 176.117 -0.669 0.000 1.117 149 I CA 1.444 62.444 61.300 -0.500 0.000 1.404 149 I CB -0.413 37.170 38.000 -0.695 0.000 1.071 149 I HN 0.427 nan 8.210 nan 0.000 0.419 150 E N 0.773 120.648 120.200 -0.541 0.000 2.070 150 E HA -0.246 4.109 4.350 0.009 0.000 0.197 150 E C 2.135 178.432 176.600 -0.505 0.000 1.004 150 E CA 1.134 57.225 56.400 -0.516 0.000 0.805 150 E CB -0.010 29.483 29.700 -0.345 0.000 0.744 150 E HN 0.308 nan 8.360 nan 0.000 0.451 151 K N 0.469 120.648 120.400 -0.368 0.000 2.057 151 K HA -0.098 4.228 4.320 0.009 0.000 0.206 151 K C 2.051 178.514 176.600 -0.228 0.000 1.050 151 K CA 0.893 56.995 56.287 -0.307 0.000 0.935 151 K CB -0.458 31.965 32.500 -0.128 0.000 0.715 151 K HN 0.222 nan 8.250 nan 0.000 0.439 152 M N 0.656 120.150 119.600 -0.177 0.000 2.080 152 M HA -0.176 4.309 4.480 0.009 0.000 0.260 152 M C 2.060 178.245 176.300 -0.191 0.000 1.068 152 M CA 1.457 56.694 55.300 -0.105 0.000 1.109 152 M CB -0.169 32.330 32.600 -0.169 0.000 1.342 152 M HN 0.053 nan 8.290 nan 0.000 0.405 153 L N -0.653 120.317 121.223 -0.422 0.000 2.051 153 L HA -0.326 4.019 4.340 0.009 0.000 0.214 153 L C 2.567 179.213 176.870 -0.374 0.000 1.076 153 L CA 2.104 56.627 54.840 -0.528 0.000 0.758 153 L CB -0.913 40.590 42.059 -0.926 0.000 0.890 153 L HN 0.510 nan 8.230 nan 0.000 0.433 154 H N -1.363 117.385 119.070 -0.536 0.000 2.299 154 H HA -0.203 4.358 4.556 0.009 0.000 0.302 154 H C 1.981 177.109 175.328 -0.332 0.000 1.078 154 H CA 2.029 57.809 56.048 -0.446 0.000 1.323 154 H CB -0.320 29.020 29.762 -0.703 0.000 1.381 154 H HN 0.267 nan 8.280 nan 0.000 0.498 155 W N -0.612 120.688 121.300 -0.001 0.000 2.392 155 W HA -0.204 4.461 4.660 0.009 0.000 0.279 155 W C 2.017 178.508 176.519 -0.048 0.000 1.225 155 W CA 0.928 58.256 57.345 -0.028 0.000 1.233 155 W CB -0.326 29.147 29.460 0.022 0.000 1.122 155 W HN 0.298 nan 8.180 nan 0.000 0.561 156 Y N 1.250 121.557 120.300 0.011 0.000 2.365 156 Y HA -0.191 4.364 4.550 0.009 0.000 0.293 156 Y C 2.660 178.528 175.900 -0.053 0.000 1.119 156 Y CA 1.562 59.644 58.100 -0.030 0.000 1.203 156 Y CB -0.442 37.966 38.460 -0.086 0.000 1.026 156 Y HN -0.082 nan 8.280 nan 0.000 0.549 157 S N -0.370 115.168 115.700 -0.270 0.000 2.419 157 S HA -0.232 4.243 4.470 0.009 0.000 0.233 157 S C 1.779 176.196 174.600 -0.304 0.000 1.016 157 S CA 1.344 59.358 58.200 -0.311 0.000 0.974 157 S CB -0.403 62.757 63.200 -0.067 0.000 0.786 157 S HN 0.509 nan 8.310 nan 0.000 0.492 158 Q N 1.290 120.937 119.800 -0.256 0.000 2.224 158 Q HA 0.304 4.649 4.340 0.009 0.000 0.203 158 Q C 1.802 177.742 176.000 -0.100 0.000 0.970 158 Q CA 1.403 57.117 55.803 -0.150 0.000 0.865 158 Q CB -0.467 28.275 28.738 0.006 0.000 0.922 158 Q HN 0.775 nan 8.270 nan 0.000 0.445 159 A N -1.143 121.597 122.820 -0.132 0.000 2.465 159 A HA 0.468 4.794 4.320 0.009 0.000 0.255 159 A C 0.255 177.738 177.584 -0.169 0.000 1.274 159 A CA 0.405 52.389 52.037 -0.088 0.000 0.920 159 A CB 0.183 19.187 19.000 0.006 0.000 1.033 159 A HN 0.277 nan 8.150 nan 0.000 0.516 160 S N -1.524 113.998 115.700 -0.296 0.000 2.800 160 S HA 0.271 4.747 4.470 0.009 0.000 0.293 160 S C -0.195 174.262 174.600 -0.238 0.000 1.209 160 S CA -0.333 57.685 58.200 -0.303 0.000 0.884 160 S CB 0.136 62.987 63.200 -0.582 0.000 1.244 160 S HN 0.182 nan 8.310 nan 0.000 0.540 161 N N -0.063 118.529 118.700 -0.180 0.000 2.268 161 N HA 0.293 5.039 4.740 0.009 0.000 0.204 161 N C -0.205 175.239 175.510 -0.109 0.000 1.124 161 N CA -0.121 52.860 53.050 -0.115 0.000 0.838 161 N CB 0.176 38.632 38.487 -0.053 0.000 0.994 161 N HN 0.437 nan 8.380 nan 0.000 0.489 162 L N 1.568 122.679 121.223 -0.187 0.000 2.367 162 L HA 0.272 4.617 4.340 0.009 0.000 0.275 162 L C -0.290 176.550 176.870 -0.050 0.000 1.129 162 L CA -0.277 54.523 54.840 -0.066 0.000 0.839 162 L CB 0.480 42.527 42.059 -0.020 0.000 1.133 162 L HN 0.012 nan 8.230 nan 0.000 0.453 163 R N 4.160 124.666 120.500 0.010 0.000 2.711 163 R HA 0.550 4.895 4.340 0.009 0.000 0.284 163 R C -1.562 174.779 176.300 0.069 0.000 0.968 163 R CA -0.556 55.504 56.100 -0.067 0.000 0.924 163 R CB 1.940 32.187 30.300 -0.088 0.000 1.162 163 R HN 0.655 nan 8.270 nan 0.000 0.465 164 Y N -1.566 118.771 120.300 0.061 0.000 2.609 164 Y HA 0.651 5.206 4.550 0.009 0.000 0.342 164 Y C -1.299 174.674 175.900 0.122 0.000 1.058 164 Y CA -1.384 56.799 58.100 0.140 0.000 1.055 164 Y CB 1.726 40.234 38.460 0.079 0.000 1.292 164 Y HN 0.084 nan 8.280 nan 0.000 0.476 165 K N 2.995 123.666 120.400 0.452 0.000 2.427 165 K HA 0.563 4.888 4.320 0.009 0.000 0.252 165 K C -1.605 175.140 176.600 0.241 0.000 0.931 165 K CA -0.583 55.874 56.287 0.284 0.000 0.793 165 K CB 3.068 35.666 32.500 0.162 0.000 1.211 165 K HN 0.807 nan 8.250 nan 0.000 0.426 166 I N 2.488 123.097 120.570 0.065 0.000 2.474 166 I HA 0.432 4.607 4.170 0.009 0.000 0.294 166 I C -0.890 175.064 176.117 -0.271 0.000 1.005 166 I CA -0.888 60.460 61.300 0.080 0.000 1.113 166 I CB 1.123 39.236 38.000 0.188 0.000 1.289 166 I HN 0.383 nan 8.210 nan 0.000 0.436 167 F N 4.666 124.679 119.950 0.105 0.000 2.493 167 F HA 0.556 5.088 4.527 0.008 0.000 0.329 167 F C 0.086 175.958 175.800 0.121 0.000 1.126 167 F CA -0.629 57.420 58.000 0.082 0.000 0.937 167 F CB 1.599 40.499 39.000 -0.166 0.000 1.146 167 F HN 0.207 nan 8.300 nan 0.000 0.442 168 R N 3.573 124.253 120.500 0.299 0.000 2.494 168 R HA 0.667 5.012 4.340 0.009 0.000 0.305 168 R C -1.584 174.816 176.300 0.166 0.000 0.959 168 R CA -0.959 55.191 56.100 0.082 0.000 0.864 168 R CB 1.853 32.184 30.300 0.051 0.000 1.159 168 R HN 0.729 nan 8.270 nan 0.000 0.446 169 Y N -0.466 119.768 120.300 -0.111 0.000 2.741 169 Y HA 0.394 4.949 4.550 0.008 0.000 0.339 169 Y C -0.885 174.849 175.900 -0.276 0.000 1.226 169 Y CA -1.334 56.671 58.100 -0.158 0.000 1.072 169 Y CB 0.390 38.869 38.460 0.031 0.000 1.331 169 Y HN 0.274 nan 8.280 nan 0.000 0.453 170 F N 0.858 120.982 119.950 0.291 0.000 2.335 170 F HA 0.336 4.869 4.527 0.009 0.000 0.249 170 F C 0.452 176.389 175.800 0.229 0.000 1.162 170 F CA -0.059 58.042 58.000 0.169 0.000 1.015 170 F CB -0.210 38.832 39.000 0.069 0.000 1.054 170 F HN 0.502 nan 8.300 nan 0.000 0.587 171 N N -0.784 118.145 118.700 0.381 0.000 2.489 171 N HA 0.528 5.274 4.740 0.009 0.000 0.284 171 N C -1.645 174.049 175.510 0.307 0.000 1.158 171 N CA -0.473 52.743 53.050 0.277 0.000 0.965 171 N CB 2.135 40.693 38.487 0.118 0.000 1.195 171 N HN -0.148 nan 8.380 nan 0.000 0.506 172 V N 0.405 120.478 119.914 0.265 0.000 2.638 172 V HA 0.872 4.997 4.120 0.009 0.000 0.306 172 V C -0.516 175.752 176.094 0.290 0.000 1.052 172 V CA -0.611 61.826 62.300 0.229 0.000 0.885 172 V CB 1.084 32.988 31.823 0.136 0.000 0.999 172 V HN 0.865 nan 8.190 nan 0.000 0.424 173 A N 2.819 125.769 122.820 0.216 0.000 2.593 173 A HA 1.063 5.388 4.320 0.009 0.000 0.290 173 A C 0.068 177.601 177.584 -0.084 0.000 1.126 173 A CA -0.087 52.050 52.037 0.166 0.000 0.695 173 A CB 1.647 20.755 19.000 0.179 0.000 1.290 173 A HN 2.399 nan 8.150 nan 0.000 0.414 174 G N -1.440 107.291 108.800 -0.115 0.000 2.610 174 G HA2 0.607 4.573 3.960 0.009 0.000 0.304 174 G HA3 0.607 4.573 3.960 0.009 0.000 0.304 174 G C -0.164 174.595 174.900 -0.235 0.000 1.309 174 G CA 0.240 45.127 45.100 -0.354 0.000 0.906 174 G HN 2.765 nan 8.290 nan 0.000 0.521 175 A N -1.884 120.801 122.820 -0.225 0.000 2.610 175 A HA 0.894 5.220 4.320 0.009 0.000 0.291 175 A C 0.200 177.791 177.584 0.013 0.000 1.086 175 A CA 0.824 52.818 52.037 -0.073 0.000 0.677 175 A CB 1.018 20.009 19.000 -0.016 0.000 1.278 175 A HN 2.250 nan 8.150 nan 0.000 0.414 176 T N 2.539 117.253 114.554 0.267 0.000 2.765 176 T HA 0.150 4.506 4.350 0.009 0.000 0.275 176 T C -1.386 173.262 174.700 -0.086 0.000 1.007 176 T CA 0.306 62.440 62.100 0.057 0.000 1.175 176 T CB 0.126 68.976 68.868 -0.030 0.000 0.993 176 T HN 0.372 nan 8.240 nan 0.000 0.510 177 P HA -0.215 nan 4.420 nan 0.000 0.217 177 P C 1.398 178.695 177.300 -0.004 0.000 1.158 177 P CA 1.442 64.411 63.100 -0.218 0.000 0.887 177 P CB 0.010 31.612 31.700 -0.164 0.000 0.792 178 N N -0.976 117.719 118.700 -0.008 0.000 2.364 178 N HA -0.066 4.679 4.740 0.009 0.000 0.183 178 N C 1.262 176.795 175.510 0.039 0.000 1.022 178 N CA 1.593 54.651 53.050 0.015 0.000 0.883 178 N CB -1.502 36.984 38.487 -0.001 0.000 0.965 178 N HN 0.235 nan 8.380 nan 0.000 0.438 179 G N 0.126 108.960 108.800 0.057 0.000 2.160 179 G HA2 -0.294 3.671 3.960 0.009 0.000 0.251 179 G HA3 -0.294 3.671 3.960 0.009 0.000 0.251 179 G C 0.512 175.530 174.900 0.197 0.000 1.008 179 G CA 0.372 45.556 45.100 0.140 0.000 0.724 179 G HN 0.484 nan 8.290 nan 0.000 0.514 180 I N 0.186 120.809 120.570 0.089 0.000 2.493 180 I HA 0.122 4.298 4.170 0.009 0.000 0.254 180 I C 1.352 177.532 176.117 0.105 0.000 1.160 180 I CA 1.648 63.007 61.300 0.098 0.000 1.445 180 I CB -0.062 37.948 38.000 0.016 0.000 1.086 180 I HN 0.502 nan 8.210 nan 0.000 0.433 181 I N -2.508 117.976 120.570 -0.143 0.000 2.969 181 I HA 0.822 4.998 4.170 0.009 0.000 0.307 181 I C -0.298 175.158 176.117 -1.103 0.000 1.149 181 I CA -0.679 60.298 61.300 -0.539 0.000 1.008 181 I CB 1.958 39.696 38.000 -0.436 0.000 1.232 181 I HN -0.112 nan 8.210 nan 0.000 0.435 182 G N 2.118 109.724 108.800 -1.989 0.000 2.548 182 G HA2 0.332 4.297 3.960 0.009 0.000 0.301 182 G HA3 0.332 4.297 3.960 0.009 0.000 0.301 182 G C -1.951 172.322 174.900 -1.045 0.000 1.349 182 G CA -0.799 43.177 45.100 -1.874 0.000 0.792 182 G HN 0.889 nan 8.290 nan 0.000 0.481 183 E N -0.130 119.575 120.200 -0.825 0.000 2.366 183 E HA 0.333 4.688 4.350 0.009 0.000 0.266 183 E C -1.132 175.312 176.600 -0.260 0.000 1.015 183 E CA 0.082 55.950 56.400 -0.887 0.000 0.906 183 E CB 0.733 29.776 29.700 -1.094 0.000 0.979 183 E HN 0.343 nan 8.360 nan 0.000 0.443 184 D N 4.157 124.460 120.400 -0.162 0.000 2.472 184 D HA 0.160 4.805 4.640 0.009 0.000 0.248 184 D C -1.709 174.774 176.300 0.306 0.000 1.271 184 D CA -0.350 53.728 54.000 0.130 0.000 0.888 184 D CB -0.066 40.793 40.800 0.098 0.000 1.337 184 D HN 0.510 nan 8.370 nan 0.000 0.526 185 H N 1.822 121.038 119.070 0.244 0.000 2.476 185 H HA 0.560 5.121 4.556 0.009 0.000 0.328 185 H C -0.012 175.420 175.328 0.173 0.000 1.073 185 H CA -0.892 55.290 56.048 0.223 0.000 1.229 185 H CB 1.303 31.176 29.762 0.186 0.000 1.432 185 H HN -0.021 nan 8.280 nan 0.000 0.477 186 R N 3.854 124.529 120.500 0.293 0.000 2.337 186 R HA 0.297 4.642 4.340 0.009 0.000 0.319 186 R C -2.184 174.188 176.300 0.120 0.000 0.954 186 R CA -1.836 54.374 56.100 0.184 0.000 0.840 186 R CB 0.892 31.302 30.300 0.184 0.000 1.164 186 R HN 0.518 nan 8.270 nan 0.000 0.472 187 P HA 0.133 nan 4.420 nan 0.000 0.279 187 P C -0.901 176.456 177.300 0.095 0.000 1.282 187 P CA -0.583 62.566 63.100 0.082 0.000 0.788 187 P CB 0.762 32.493 31.700 0.051 0.000 1.139 188 E N -0.323 119.929 120.200 0.086 0.000 2.109 188 E HA 0.236 4.591 4.350 0.009 0.000 0.278 188 E C 0.542 177.153 176.600 0.018 0.000 0.954 188 E CA -0.335 56.126 56.400 0.101 0.000 0.779 188 E CB 0.399 30.168 29.700 0.114 0.000 1.093 188 E HN 0.460 nan 8.360 nan 0.000 0.401 189 T N 0.428 114.919 114.554 -0.105 0.000 3.044 189 T HA 0.117 4.472 4.350 0.009 0.000 0.250 189 T C 0.204 174.799 174.700 -0.175 0.000 1.081 189 T CA 0.115 62.109 62.100 -0.178 0.000 1.040 189 T CB -0.398 68.319 68.868 -0.252 0.000 0.962 189 T HN 0.460 nan 8.240 nan 0.000 0.506 190 H N 0.791 119.954 119.070 0.156 0.000 2.683 190 H HA 0.395 4.956 4.556 0.009 0.000 0.339 190 H C 1.140 176.555 175.328 0.145 0.000 1.081 190 H CA -0.816 55.337 56.048 0.175 0.000 1.432 190 H CB 1.324 31.212 29.762 0.210 0.000 1.462 190 H HN -0.057 nan 8.280 nan 0.000 0.557 191 L N 3.121 124.525 121.223 0.302 0.000 1.990 191 L HA -0.191 4.154 4.340 0.009 0.000 0.213 191 L C 1.668 178.606 176.870 0.113 0.000 1.072 191 L CA 1.723 56.684 54.840 0.203 0.000 0.755 191 L CB -0.567 41.642 42.059 0.250 0.000 0.889 191 L HN 0.765 nan 8.230 nan 0.000 0.432 192 I N 0.133 120.770 120.570 0.111 0.000 2.113 192 I HA -0.186 3.989 4.170 0.009 0.000 0.238 192 I C -0.401 175.707 176.117 -0.015 0.000 1.070 192 I CA 1.533 62.842 61.300 0.015 0.000 1.332 192 I CB -1.620 36.379 38.000 -0.001 0.000 1.044 192 I HN 0.268 nan 8.210 nan 0.000 0.402 193 P HA -0.165 nan 4.420 nan 0.000 0.221 193 P C 1.837 179.041 177.300 -0.160 0.000 1.145 193 P CA 1.553 64.559 63.100 -0.156 0.000 0.795 193 P CB -0.072 31.610 31.700 -0.030 0.000 0.775 194 L N -1.039 120.159 121.223 -0.042 0.000 2.095 194 L HA -0.077 4.269 4.340 0.009 0.000 0.204 194 L C 2.591 179.428 176.870 -0.054 0.000 1.080 194 L CA 1.029 55.852 54.840 -0.029 0.000 0.759 194 L CB -0.847 41.230 42.059 0.029 0.000 0.914 194 L HN -0.159 nan 8.230 nan 0.000 0.439 195 V N 0.109 119.988 119.914 -0.058 0.000 2.427 195 V HA -0.261 3.864 4.120 0.009 0.000 0.248 195 V C 2.337 178.347 176.094 -0.140 0.000 1.051 195 V CA 1.377 63.627 62.300 -0.084 0.000 1.048 195 V CB -0.450 31.319 31.823 -0.090 0.000 0.666 195 V HN 0.363 nan 8.190 nan 0.000 0.456 196 L N -0.491 120.631 121.223 -0.167 0.000 2.275 196 L HA -0.183 4.162 4.340 0.009 0.000 0.215 196 L C 2.608 179.380 176.870 -0.164 0.000 1.119 196 L CA 1.234 55.946 54.840 -0.212 0.000 0.790 196 L CB -0.495 41.470 42.059 -0.157 0.000 0.919 196 L HN 0.400 nan 8.230 nan 0.000 0.443 197 Q N -0.739 118.975 119.800 -0.144 0.000 2.172 197 Q HA -0.137 4.209 4.340 0.009 0.000 0.200 197 Q C 2.360 178.301 176.000 -0.099 0.000 0.964 197 Q CA 1.085 56.827 55.803 -0.101 0.000 0.855 197 Q CB 0.049 28.741 28.738 -0.078 0.000 0.918 197 Q HN 0.360 nan 8.270 nan 0.000 0.444 198 V N 0.974 120.824 119.914 -0.107 0.000 2.287 198 V HA -0.323 3.803 4.120 0.009 0.000 0.248 198 V C 2.279 178.250 176.094 -0.205 0.000 1.053 198 V CA 1.977 64.222 62.300 -0.093 0.000 1.027 198 V CB -1.034 30.760 31.823 -0.048 0.000 0.646 198 V HN 0.411 nan 8.190 nan 0.000 0.447 199 A N -0.634 121.991 122.820 -0.325 0.000 1.972 199 A HA -0.146 4.179 4.320 0.009 0.000 0.219 199 A C 2.196 179.548 177.584 -0.387 0.000 1.169 199 A CA 1.698 53.352 52.037 -0.639 0.000 0.635 199 A CB -0.532 18.062 19.000 -0.678 0.000 0.810 199 A HN 0.521 nan 8.150 nan 0.000 0.446 200 L N -1.715 119.444 121.223 -0.108 0.000 2.376 200 L HA 0.078 4.423 4.340 0.009 0.000 0.219 200 L C 1.821 178.658 176.870 -0.056 0.000 1.133 200 L CA 0.741 55.592 54.840 0.018 0.000 0.816 200 L CB -0.133 41.958 42.059 0.053 0.000 0.933 200 L HN 0.631 nan 8.230 nan 0.000 0.449 201 G N -0.746 107.993 108.800 -0.101 0.000 2.175 201 G HA2 -0.299 3.666 3.960 0.009 0.000 0.244 201 G HA3 -0.299 3.666 3.960 0.009 0.000 0.244 201 G C 0.733 175.612 174.900 -0.036 0.000 0.982 201 G CA 0.358 45.422 45.100 -0.061 0.000 0.641 201 G HN 0.399 nan 8.290 nan 0.000 0.527 202 Q N -0.603 119.174 119.800 -0.039 0.000 2.424 202 Q HA 0.241 4.586 4.340 0.009 0.000 0.204 202 Q C 1.279 177.267 176.000 -0.019 0.000 0.933 202 Q CA 0.600 56.388 55.803 -0.025 0.000 0.929 202 Q CB 0.373 29.096 28.738 -0.024 0.000 1.037 202 Q HN 0.555 nan 8.270 nan 0.000 0.511 203 R N -0.661 119.824 120.500 -0.025 0.000 2.673 203 R HA 0.236 4.581 4.340 0.009 0.000 0.281 203 R C -0.201 176.094 176.300 -0.009 0.000 0.991 203 R CA -0.389 55.703 56.100 -0.014 0.000 0.896 203 R CB 1.248 31.539 30.300 -0.016 0.000 1.201 203 R HN 0.020 nan 8.270 nan 0.000 0.457 204 E N 1.302 121.502 120.200 -0.001 0.000 2.216 204 E HA -0.074 4.281 4.350 0.009 0.000 0.192 204 E C 0.346 176.948 176.600 0.003 0.000 0.988 204 E CA 1.046 57.450 56.400 0.006 0.000 0.834 204 E CB 0.455 30.157 29.700 0.003 0.000 0.772 204 E HN 0.311 nan 8.360 nan 0.000 0.479 205 K N -0.013 120.383 120.400 -0.008 0.000 2.615 205 K HA 0.225 4.550 4.320 0.009 0.000 0.291 205 K C -1.710 174.875 176.600 -0.026 0.000 1.017 205 K CA -0.757 55.518 56.287 -0.019 0.000 0.882 205 K CB 0.904 33.387 32.500 -0.028 0.000 1.522 205 K HN -0.050 nan 8.250 nan 0.000 0.412 206 I N 1.548 122.095 120.570 -0.038 0.000 2.404 206 I HA 0.357 4.532 4.170 0.009 0.000 0.293 206 I C -0.653 175.414 176.117 -0.083 0.000 0.992 206 I CA -0.965 60.312 61.300 -0.039 0.000 1.149 206 I CB 1.374 39.355 38.000 -0.032 0.000 1.315 206 I HN 0.569 nan 8.210 nan 0.000 0.446 207 M N 8.322 127.856 119.600 -0.110 0.000 2.108 207 M HA 0.366 4.851 4.480 0.009 0.000 0.354 207 M C -0.753 175.337 176.300 -0.350 0.000 1.229 207 M CA -0.009 55.100 55.300 -0.319 0.000 1.081 207 M CB 0.902 33.222 32.600 -0.465 0.000 1.606 207 M HN 0.462 nan 8.290 nan 0.000 0.467 208 M N 3.939 123.326 119.600 -0.355 0.000 2.129 208 M HA 0.384 4.870 4.480 0.009 0.000 0.348 208 M C -1.060 175.058 176.300 -0.302 0.000 1.116 208 M CA -0.154 55.035 55.300 -0.186 0.000 1.022 208 M CB 0.673 33.230 32.600 -0.072 0.000 1.599 208 M HN 0.381 nan 8.290 nan 0.000 0.449 209 F N 2.067 122.065 119.950 0.081 0.000 2.351 209 F HA 0.531 5.062 4.527 0.008 0.000 0.362 209 F C 0.961 176.825 175.800 0.106 0.000 1.131 209 F CA -0.258 57.790 58.000 0.079 0.000 1.187 209 F CB 0.719 39.770 39.000 0.085 0.000 1.434 209 F HN 0.829 nan 8.300 nan 0.000 0.553 210 G N 2.827 111.696 108.800 0.116 0.000 3.421 210 G HA2 -0.095 3.870 3.960 0.009 0.000 0.686 210 G HA3 -0.095 3.870 3.960 0.009 0.000 0.686 210 G C -0.392 174.485 174.900 -0.038 0.000 1.056 210 G CA -0.423 44.650 45.100 -0.045 0.000 0.891 210 G HN 0.698 nan 8.290 nan 0.000 0.514 211 D N 0.772 121.112 120.400 -0.100 0.000 2.503 211 D HA 0.142 4.787 4.640 0.009 0.000 0.218 211 D C 0.500 176.766 176.300 -0.058 0.000 1.183 211 D CA 0.575 54.557 54.000 -0.030 0.000 0.827 211 D CB 0.386 41.176 40.800 -0.016 0.000 1.034 211 D HN 0.463 nan 8.370 nan 0.000 0.510 212 D N 0.076 120.369 120.400 -0.178 0.000 3.123 212 D HA 0.140 4.785 4.640 0.009 0.000 0.305 212 D C -0.277 175.940 176.300 -0.139 0.000 1.373 212 D CA -0.713 53.210 54.000 -0.129 0.000 0.889 212 D CB -0.794 39.940 40.800 -0.109 0.000 1.070 212 D HN 0.191 nan 8.370 nan 0.000 0.494 213 Y N 0.001 120.318 120.300 0.028 0.000 2.534 213 Y HA 0.288 4.842 4.550 0.007 0.000 0.338 213 Y C 1.667 177.580 175.900 0.023 0.000 1.279 213 Y CA -1.200 56.916 58.100 0.027 0.000 1.436 213 Y CB 0.685 39.164 38.460 0.033 0.000 1.573 213 Y HN -0.147 nan 8.280 nan 0.000 0.567 214 N N -0.076 118.767 118.700 0.238 0.000 2.461 214 N HA -0.027 4.719 4.740 0.009 0.000 0.188 214 N C 0.021 175.583 175.510 0.086 0.000 1.134 214 N CA 0.397 53.518 53.050 0.119 0.000 0.878 214 N CB -0.209 38.328 38.487 0.083 0.000 0.972 214 N HN 0.580 nan 8.380 nan 0.000 0.456 215 T N -1.559 113.057 114.554 0.103 0.000 2.918 215 T HA 0.297 4.652 4.350 0.009 0.000 0.283 215 T C -1.464 173.278 174.700 0.071 0.000 1.001 215 T CA -1.613 60.530 62.100 0.072 0.000 1.041 215 T CB 2.164 71.074 68.868 0.069 0.000 1.028 215 T HN -0.175 nan 8.240 nan 0.000 0.511 216 P HA -0.097 nan 4.420 nan 0.000 0.218 216 P C 0.564 177.895 177.300 0.052 0.000 1.146 216 P CA 1.428 64.558 63.100 0.050 0.000 0.813 216 P CB -0.006 31.723 31.700 0.047 0.000 0.778 217 D N -3.320 117.118 120.400 0.063 0.000 2.469 217 D HA 0.187 4.833 4.640 0.009 0.000 0.213 217 D C 1.405 177.750 176.300 0.075 0.000 1.135 217 D CA 0.431 54.467 54.000 0.060 0.000 0.834 217 D CB -0.340 40.493 40.800 0.056 0.000 1.009 217 D HN 0.226 nan 8.370 nan 0.000 0.507 218 G N 0.097 108.958 108.800 0.101 0.000 2.195 218 G HA2 -0.309 3.657 3.960 0.009 0.000 0.246 218 G HA3 -0.309 3.657 3.960 0.009 0.000 0.246 218 G C 0.741 175.777 174.900 0.227 0.000 0.984 218 G CA 0.826 46.008 45.100 0.136 0.000 0.633 218 G HN 0.765 nan 8.290 nan 0.000 0.525 219 T N -2.504 112.177 114.554 0.212 0.000 3.057 219 T HA 0.531 4.886 4.350 0.009 0.000 0.312 219 T C 0.777 175.644 174.700 0.278 0.000 1.227 219 T CA 0.156 62.431 62.100 0.293 0.000 0.929 219 T CB 1.077 70.052 68.868 0.177 0.000 1.986 219 T HN 0.658 nan 8.240 nan 0.000 0.579 220 C N 2.113 121.517 119.300 0.172 0.000 2.265 220 C HA 0.572 5.038 4.460 0.009 0.000 0.332 220 C C 0.106 175.109 174.990 0.021 0.000 1.248 220 C CA -1.042 57.964 59.018 -0.020 0.000 1.727 220 C CB -1.583 26.183 27.740 0.043 0.000 2.348 220 C HN 0.560 nan 8.230 nan 0.000 0.519 221 I N 6.754 127.286 120.570 -0.064 0.000 2.337 221 I HA 0.433 4.609 4.170 0.009 0.000 0.291 221 I C 0.490 176.564 176.117 -0.071 0.000 1.046 221 I CA 0.283 61.577 61.300 -0.009 0.000 1.324 221 I CB 0.046 38.023 38.000 -0.039 0.000 1.409 221 I HN 0.572 nan 8.210 nan 0.000 0.494 222 R N 3.364 123.869 120.500 0.008 0.000 2.950 222 R HA 0.483 4.829 4.340 0.009 0.000 0.253 222 R C -0.953 175.136 176.300 -0.352 0.000 1.168 222 R CA -0.901 55.056 56.100 -0.240 0.000 1.014 222 R CB 1.322 31.445 30.300 -0.294 0.000 1.228 222 R HN 0.439 nan 8.270 nan 0.000 0.487 223 D N 0.863 120.962 120.400 -0.501 0.000 2.344 223 D HA 0.313 4.959 4.640 0.009 0.000 0.239 223 D C -1.112 174.996 176.300 -0.319 0.000 1.064 223 D CA -0.215 53.657 54.000 -0.213 0.000 0.829 223 D CB 0.677 41.563 40.800 0.143 0.000 1.129 223 D HN 0.264 nan 8.370 nan 0.000 0.506 224 Y N 3.238 123.719 120.300 0.301 0.000 2.426 224 Y HA 0.413 4.967 4.550 0.008 0.000 0.325 224 Y C 0.284 176.395 175.900 0.352 0.000 0.989 224 Y CA -0.810 57.500 58.100 0.352 0.000 1.284 224 Y CB 0.810 39.518 38.460 0.413 0.000 1.104 224 Y HN 0.165 nan 8.280 nan 0.000 0.481 225 I N 3.192 123.992 120.570 0.383 0.000 2.440 225 I HA 0.132 4.308 4.170 0.009 0.000 0.294 225 I C 0.461 176.767 176.117 0.315 0.000 0.995 225 I CA -0.679 60.832 61.300 0.351 0.000 1.306 225 I CB 0.638 38.794 38.000 0.260 0.000 1.407 225 I HN 0.575 nan 8.210 nan 0.000 0.501 226 H N 5.687 124.909 119.070 0.254 0.000 2.803 226 H HA 0.040 4.601 4.556 0.009 0.000 0.330 226 H C 0.838 176.207 175.328 0.068 0.000 1.057 226 H CA 0.293 56.451 56.048 0.185 0.000 1.458 226 H CB 1.690 31.625 29.762 0.290 0.000 1.470 226 H HN 0.540 nan 8.280 nan 0.000 0.560 227 V N 5.730 125.589 119.914 -0.092 0.000 2.324 227 V HA -0.240 3.885 4.120 0.009 0.000 0.250 227 V C 2.007 178.055 176.094 -0.078 0.000 1.060 227 V CA 2.220 64.353 62.300 -0.279 0.000 1.042 227 V CB -0.143 31.187 31.823 -0.823 0.000 0.650 227 V HN 0.777 nan 8.190 nan 0.000 0.450 228 E N -0.317 120.010 120.200 0.213 0.000 2.070 228 E HA -0.256 4.099 4.350 0.009 0.000 0.197 228 E C 1.989 178.699 176.600 0.183 0.000 1.004 228 E CA 1.816 58.332 56.400 0.192 0.000 0.805 228 E CB -0.475 29.371 29.700 0.243 0.000 0.744 228 E HN 0.692 nan 8.360 nan 0.000 0.451 229 D N 0.872 121.443 120.400 0.286 0.000 2.097 229 D HA -0.145 4.500 4.640 0.009 0.000 0.195 229 D C 2.191 178.752 176.300 0.435 0.000 0.989 229 D CA 0.536 54.736 54.000 0.333 0.000 0.827 229 D CB -0.438 40.556 40.800 0.322 0.000 0.966 229 D HN 0.061 nan 8.370 nan 0.000 0.456 230 L N 0.813 122.166 121.223 0.217 0.000 1.971 230 L HA -0.205 4.140 4.340 0.009 0.000 0.215 230 L C 2.430 179.246 176.870 -0.090 0.000 1.072 230 L CA 1.367 56.178 54.840 -0.050 0.000 0.758 230 L CB -0.427 41.478 42.059 -0.258 0.000 0.889 230 L HN -0.125 nan 8.230 nan 0.000 0.433 231 V N 0.017 119.860 119.914 -0.118 0.000 2.324 231 V HA -0.373 3.752 4.120 0.009 0.000 0.250 231 V C 2.763 178.889 176.094 0.055 0.000 1.060 231 V CA 1.745 63.984 62.300 -0.101 0.000 1.042 231 V CB -1.285 30.465 31.823 -0.122 0.000 0.650 231 V HN 0.666 nan 8.190 nan 0.000 0.450 232 A N -0.000 122.892 122.820 0.121 0.000 1.873 232 A HA -0.228 4.098 4.320 0.009 0.000 0.218 232 A C 2.463 180.184 177.584 0.228 0.000 1.193 232 A CA 2.506 54.666 52.037 0.205 0.000 0.629 232 A CB -0.970 18.188 19.000 0.263 0.000 0.826 232 A HN 0.621 nan 8.150 nan 0.000 0.447 233 A N -0.939 121.875 122.820 -0.011 0.000 1.908 233 A HA -0.193 4.132 4.320 0.009 0.000 0.218 233 A C 1.951 179.208 177.584 -0.544 0.000 1.181 233 A CA 2.076 53.773 52.037 -0.567 0.000 0.627 233 A CB -0.954 17.121 19.000 -1.542 0.000 0.818 233 A HN 0.676 nan 8.150 nan 0.000 0.445 234 H N -1.774 116.912 119.070 -0.639 0.000 2.421 234 H HA -0.053 4.508 4.556 0.009 0.000 0.298 234 H C 1.654 176.973 175.328 -0.014 0.000 1.087 234 H CA 1.564 57.361 56.048 -0.417 0.000 1.330 234 H CB -0.428 29.234 29.762 -0.167 0.000 1.388 234 H HN 0.684 nan 8.280 nan 0.000 0.526 235 F N 0.726 120.697 119.950 0.036 0.000 2.084 235 F HA -0.124 4.408 4.527 0.008 0.000 0.296 235 F C 1.887 177.715 175.800 0.047 0.000 1.111 235 F CA 0.996 59.030 58.000 0.056 0.000 1.224 235 F CB -0.516 38.511 39.000 0.047 0.000 0.991 235 F HN 0.025 nan 8.300 nan 0.000 0.471 236 L N 0.909 122.218 121.223 0.144 0.000 1.997 236 L HA -0.261 4.085 4.340 0.009 0.000 0.216 236 L C 2.879 179.695 176.870 -0.090 0.000 1.074 236 L CA 1.661 56.492 54.840 -0.015 0.000 0.763 236 L CB -1.795 40.341 42.059 0.127 0.000 0.890 236 L HN 0.463 nan 8.230 nan 0.000 0.434 237 G N 0.286 109.089 108.800 0.005 0.000 2.586 237 G HA2 -0.363 3.603 3.960 0.009 0.000 0.218 237 G HA3 -0.363 3.603 3.960 0.009 0.000 0.218 237 G C 1.528 176.440 174.900 0.020 0.000 1.216 237 G CA 1.252 46.400 45.100 0.080 0.000 0.786 237 G HN 0.306 nan 8.290 nan 0.000 0.583 238 L N 0.654 121.880 121.223 0.004 0.000 2.013 238 L HA -0.060 4.285 4.340 0.009 0.000 0.212 238 L C 2.707 179.502 176.870 -0.126 0.000 1.073 238 L CA 2.479 57.299 54.840 -0.033 0.000 0.753 238 L CB -0.547 41.496 42.059 -0.028 0.000 0.890 238 L HN 0.193 nan 8.230 nan 0.000 0.432 239 K N -0.561 119.668 120.400 -0.286 0.000 2.032 239 K HA -0.264 4.061 4.320 0.009 0.000 0.209 239 K C 1.943 178.463 176.600 -0.133 0.000 1.048 239 K CA 1.969 58.092 56.287 -0.274 0.000 0.927 239 K CB -0.392 31.857 32.500 -0.419 0.000 0.712 239 K HN 0.527 nan 8.250 nan 0.000 0.441 240 D N 0.695 121.034 120.400 -0.101 0.000 2.123 240 D HA -0.166 4.480 4.640 0.009 0.000 0.196 240 D C 1.885 178.167 176.300 -0.031 0.000 0.992 240 D CA 1.039 55.010 54.000 -0.049 0.000 0.833 240 D CB 0.029 40.811 40.800 -0.031 0.000 0.954 240 D HN 0.081 nan 8.370 nan 0.000 0.455 241 L N -0.110 121.100 121.223 -0.021 0.000 2.042 241 L HA -0.196 4.150 4.340 0.009 0.000 0.210 241 L C 2.597 179.458 176.870 -0.014 0.000 1.076 241 L CA 1.261 56.096 54.840 -0.007 0.000 0.749 241 L CB -0.488 41.584 42.059 0.022 0.000 0.893 241 L HN 0.211 nan 8.230 nan 0.000 0.432 242 Q N -0.240 119.542 119.800 -0.029 0.000 2.291 242 Q HA -0.101 4.244 4.340 0.009 0.000 0.206 242 Q C 0.625 176.612 176.000 -0.023 0.000 0.976 242 Q CA 0.805 56.593 55.803 -0.026 0.000 0.875 242 Q CB 0.037 28.748 28.738 -0.045 0.000 0.927 242 Q HN 0.559 nan 8.270 nan 0.000 0.450 243 N N -0.715 117.968 118.700 -0.028 0.000 2.453 243 N HA 0.133 4.879 4.740 0.009 0.000 0.270 243 N C 0.155 175.655 175.510 -0.016 0.000 1.195 243 N CA 0.602 53.640 53.050 -0.020 0.000 0.902 243 N CB 1.564 40.038 38.487 -0.021 0.000 1.186 243 N HN 0.291 nan 8.380 nan 0.000 0.510 244 G N 0.135 108.925 108.800 -0.016 0.000 2.157 244 G HA2 -0.234 3.731 3.960 0.009 0.000 0.248 244 G HA3 -0.234 3.731 3.960 0.009 0.000 0.248 244 G C 0.519 175.405 174.900 -0.023 0.000 0.979 244 G CA -0.174 44.915 45.100 -0.018 0.000 0.650 244 G HN 0.550 nan 8.290 nan 0.000 0.529 245 G N 0.400 109.187 108.800 -0.022 0.000 2.554 245 G HA2 0.500 4.466 3.960 0.009 0.000 0.238 245 G HA3 0.500 4.466 3.960 0.009 0.000 0.238 245 G C 0.492 175.365 174.900 -0.046 0.000 1.259 245 G CA 0.461 45.548 45.100 -0.023 0.000 0.843 245 G HN 1.037 nan 8.290 nan 0.000 0.582 246 E N 0.694 120.860 120.200 -0.057 0.000 2.409 246 E HA 0.220 4.575 4.350 0.009 0.000 0.257 246 E C 0.013 176.517 176.600 -0.161 0.000 1.150 246 E CA -0.429 55.909 56.400 -0.103 0.000 0.942 246 E CB 0.427 30.071 29.700 -0.093 0.000 0.979 246 E HN 0.226 nan 8.360 nan 0.000 0.447 247 S N 0.633 116.156 115.700 -0.295 0.000 2.579 247 S HA 0.199 4.675 4.470 0.009 0.000 0.275 247 S C -0.318 174.029 174.600 -0.420 0.000 1.345 247 S CA -0.165 57.687 58.200 -0.579 0.000 1.031 247 S CB 0.533 63.056 63.200 -1.128 0.000 0.892 247 S HN 0.601 nan 8.310 nan 0.000 0.529 248 D N -0.639 119.539 120.400 -0.369 0.000 2.807 248 D HA 0.387 5.032 4.640 0.009 0.000 0.279 248 D C -1.713 174.483 176.300 -0.173 0.000 1.247 248 D CA -0.530 53.326 54.000 -0.240 0.000 0.749 248 D CB 0.909 41.474 40.800 -0.391 0.000 1.264 248 D HN 0.353 nan 8.370 nan 0.000 0.421 249 F N -0.146 119.416 119.950 -0.646 0.000 2.603 249 F HA 0.855 5.387 4.527 0.008 0.000 0.317 249 F C -1.603 173.626 175.800 -0.951 0.000 1.066 249 F CA -0.720 56.936 58.000 -0.573 0.000 0.941 249 F CB 1.479 40.334 39.000 -0.242 0.000 1.291 249 F HN 0.196 nan 8.300 nan 0.000 0.472 250 Y N 0.384 120.491 120.300 -0.323 0.000 2.519 250 Y HA 0.358 4.913 4.550 0.008 0.000 0.336 250 Y C -0.662 175.227 175.900 -0.019 0.000 1.089 250 Y CA -1.301 56.635 58.100 -0.273 0.000 1.025 250 Y CB 1.519 39.811 38.460 -0.280 0.000 1.318 250 Y HN 0.587 nan 8.280 nan 0.000 0.452 251 N N 2.158 120.971 118.700 0.189 0.000 2.483 251 N HA 0.615 5.361 4.740 0.009 0.000 0.269 251 N C -1.216 174.417 175.510 0.206 0.000 1.209 251 N CA -0.233 52.952 53.050 0.226 0.000 0.969 251 N CB 0.861 39.462 38.487 0.189 0.000 1.173 251 N HN 0.558 nan 8.380 nan 0.000 0.475 252 L N -0.137 121.204 121.223 0.197 0.000 2.431 252 L HA 0.742 5.088 4.340 0.009 0.000 0.266 252 L C 0.385 177.410 176.870 0.259 0.000 0.978 252 L CA -0.847 54.053 54.840 0.100 0.000 0.822 252 L CB 2.285 44.207 42.059 -0.228 0.000 1.310 252 L HN 0.529 nan 8.230 nan 0.000 0.409 253 G N 0.416 109.447 108.800 0.385 0.000 2.695 253 G HA2 0.295 4.261 3.960 0.009 0.000 0.290 253 G HA3 0.295 4.261 3.960 0.009 0.000 0.290 253 G C -1.705 173.397 174.900 0.337 0.000 1.410 253 G CA -0.431 44.866 45.100 0.328 0.000 0.844 253 G HN 0.518 nan 8.290 nan 0.000 0.478 254 N N 0.557 119.393 118.700 0.226 0.000 2.898 254 N HA 0.436 5.181 4.740 0.009 0.000 0.245 254 N C 0.917 176.441 175.510 0.024 0.000 1.185 254 N CA 0.732 53.890 53.050 0.180 0.000 0.879 254 N CB 0.607 39.273 38.487 0.299 0.000 1.157 254 N HN 1.266 nan 8.380 nan 0.000 0.503 255 G N 3.457 112.279 108.800 0.036 0.000 2.559 255 G HA2 -0.361 3.604 3.960 0.009 0.000 0.282 255 G HA3 -0.361 3.604 3.960 0.009 0.000 0.282 255 G C 0.186 175.062 174.900 -0.040 0.000 1.177 255 G CA 0.637 45.730 45.100 -0.013 0.000 0.960 255 G HN 0.665 nan 8.290 nan 0.000 0.540 256 N N 1.338 119.972 118.700 -0.111 0.000 2.305 256 N HA 0.580 5.326 4.740 0.009 0.000 0.248 256 N C 0.702 176.106 175.510 -0.176 0.000 1.290 256 N CA 1.349 54.340 53.050 -0.099 0.000 0.873 256 N CB 0.702 39.162 38.487 -0.046 0.000 1.261 256 N HN 2.456 nan 8.380 nan 0.000 0.504 257 G N -0.452 108.121 108.800 -0.377 0.000 2.612 257 G HA2 0.080 4.045 3.960 0.009 0.000 0.686 257 G HA3 0.080 4.045 3.960 0.009 0.000 0.686 257 G C -1.501 173.067 174.900 -0.553 0.000 1.274 257 G CA -1.112 43.730 45.100 -0.431 0.000 0.849 257 G HN 0.150 nan 8.290 nan 0.000 0.595 258 F N 0.863 120.977 119.950 0.273 0.000 2.547 258 F HA 0.634 5.168 4.527 0.010 0.000 0.316 258 F C 0.934 176.870 175.800 0.226 0.000 1.121 258 F CA -0.365 57.768 58.000 0.222 0.000 0.911 258 F CB 2.520 41.622 39.000 0.171 0.000 1.179 258 F HN 0.778 nan 8.300 nan 0.000 0.443 259 S N 1.045 116.925 115.700 0.300 0.000 2.585 259 S HA 0.241 4.717 4.470 0.009 0.000 0.273 259 S C 0.892 175.598 174.600 0.177 0.000 1.339 259 S CA -0.843 57.477 58.200 0.201 0.000 1.028 259 S CB 1.503 64.787 63.200 0.139 0.000 0.906 259 S HN 0.468 nan 8.310 nan 0.000 0.528 260 V N 2.479 122.491 119.914 0.163 0.000 2.252 260 V HA -0.232 3.893 4.120 0.009 0.000 0.249 260 V C 2.759 178.890 176.094 0.061 0.000 1.056 260 V CA 2.512 64.884 62.300 0.120 0.000 1.022 260 V CB -1.134 30.775 31.823 0.143 0.000 0.641 260 V HN 1.062 nan 8.190 nan 0.000 0.445 261 K N -0.116 120.325 120.400 0.068 0.000 2.089 261 K HA -0.281 4.044 4.320 0.009 0.000 0.210 261 K C 2.142 178.753 176.600 0.017 0.000 1.048 261 K CA 2.246 58.555 56.287 0.038 0.000 0.926 261 K CB -0.237 32.293 32.500 0.049 0.000 0.714 261 K HN 0.570 nan 8.250 nan 0.000 0.448 262 E N -0.041 120.181 120.200 0.036 0.000 2.072 262 E HA -0.163 4.193 4.350 0.009 0.000 0.191 262 E C 2.046 178.609 176.600 -0.061 0.000 0.985 262 E CA 1.361 57.768 56.400 0.011 0.000 0.801 262 E CB -0.042 29.704 29.700 0.075 0.000 0.750 262 E HN 0.377 nan 8.360 nan 0.000 0.452 263 I N 0.478 120.999 120.570 -0.081 0.000 2.202 263 I HA -0.247 3.929 4.170 0.009 0.000 0.242 263 I C 2.350 178.391 176.117 -0.127 0.000 1.091 263 I CA 0.725 61.927 61.300 -0.163 0.000 1.368 263 I CB -0.253 37.620 38.000 -0.210 0.000 1.058 263 I HN 0.016 nan 8.210 nan 0.000 0.410 264 V N 0.839 120.704 119.914 -0.080 0.000 2.255 264 V HA -0.326 3.799 4.120 0.009 0.000 0.247 264 V C 2.177 178.221 176.094 -0.084 0.000 1.051 264 V CA 2.063 64.318 62.300 -0.075 0.000 1.018 264 V CB -0.759 31.036 31.823 -0.047 0.000 0.641 264 V HN 0.416 nan 8.190 nan 0.000 0.445 265 D N 0.450 120.810 120.400 -0.067 0.000 2.133 265 D HA -0.226 4.419 4.640 0.009 0.000 0.192 265 D C 2.226 178.472 176.300 -0.090 0.000 1.001 265 D CA 2.007 55.967 54.000 -0.067 0.000 0.844 265 D CB -0.252 40.521 40.800 -0.045 0.000 0.944 265 D HN 0.473 nan 8.370 nan 0.000 0.447 266 A N 0.736 123.490 122.820 -0.111 0.000 1.933 266 A HA -0.133 4.193 4.320 0.009 0.000 0.218 266 A C 2.616 180.109 177.584 -0.152 0.000 1.175 266 A CA 1.248 53.205 52.037 -0.134 0.000 0.628 266 A CB -0.707 18.189 19.000 -0.174 0.000 0.814 266 A HN 0.152 nan 8.150 nan 0.000 0.444 267 V N 0.178 119.991 119.914 -0.169 0.000 2.295 267 V HA -0.301 3.824 4.120 0.009 0.000 0.246 267 V C 2.584 178.547 176.094 -0.218 0.000 1.049 267 V CA 2.185 64.355 62.300 -0.217 0.000 1.024 267 V CB -0.894 30.802 31.823 -0.212 0.000 0.648 267 V HN 0.531 nan 8.190 nan 0.000 0.447 268 R N -0.182 120.224 120.500 -0.156 0.000 2.133 268 R HA -0.258 4.088 4.340 0.009 0.000 0.245 268 R C 2.323 178.547 176.300 -0.126 0.000 1.137 268 R CA 2.270 58.293 56.100 -0.127 0.000 0.947 268 R CB -0.509 29.733 30.300 -0.097 0.000 0.865 268 R HN 0.635 nan 8.270 nan 0.000 0.437 269 E N 0.062 120.193 120.200 -0.113 0.000 2.007 269 E HA -0.157 4.198 4.350 0.009 0.000 0.194 269 E C 2.201 178.739 176.600 -0.104 0.000 0.999 269 E CA 1.508 57.852 56.400 -0.092 0.000 0.811 269 E CB -0.168 29.487 29.700 -0.076 0.000 0.762 269 E HN 0.096 nan 8.360 nan 0.000 0.450 270 V N 1.548 121.379 119.914 -0.137 0.000 2.250 270 V HA -0.313 3.812 4.120 0.009 0.000 0.250 270 V C 2.749 178.729 176.094 -0.190 0.000 1.060 270 V CA 2.494 64.714 62.300 -0.135 0.000 1.030 270 V CB -1.173 30.553 31.823 -0.162 0.000 0.643 270 V HN 0.521 nan 8.190 nan 0.000 0.445 271 T N -2.244 112.064 114.554 -0.410 0.000 3.055 271 T HA 0.011 4.366 4.350 0.009 0.000 0.265 271 T C 1.212 175.837 174.700 -0.125 0.000 1.111 271 T CA 1.307 63.071 62.100 -0.560 0.000 1.118 271 T CB -1.313 67.022 68.868 -0.888 0.000 0.909 271 T HN 1.159 nan 8.240 nan 0.000 0.501 272 N N 0.754 119.407 118.700 -0.078 0.000 2.696 272 N HA -0.236 4.509 4.740 0.009 0.000 0.249 272 N C 0.029 175.543 175.510 0.008 0.000 1.090 272 N CA 1.529 54.567 53.050 -0.020 0.000 0.716 272 N CB -2.688 35.812 38.487 0.022 0.000 1.020 272 N HN 0.977 nan 8.380 nan 0.000 0.548 273 H N -0.956 118.033 119.070 -0.136 0.000 2.621 273 H HA 0.390 4.951 4.556 0.009 0.000 0.360 273 H C 1.341 176.598 175.328 -0.119 0.000 1.163 273 H CA 0.287 56.264 56.048 -0.117 0.000 1.194 273 H CB 1.708 31.383 29.762 -0.145 0.000 1.649 273 H HN 0.581 nan 8.280 nan 0.000 0.532 274 E N 3.157 122.960 120.200 -0.660 0.000 2.106 274 E HA -0.052 4.303 4.350 0.009 0.000 0.192 274 E C 0.204 176.712 176.600 -0.154 0.000 0.984 274 E CA 0.745 56.938 56.400 -0.346 0.000 0.806 274 E CB 0.041 29.526 29.700 -0.358 0.000 0.750 274 E HN 0.557 nan 8.360 nan 0.000 0.458 275 I N 1.949 122.497 120.570 -0.036 0.000 7.450 275 I HA -0.204 3.971 4.170 0.009 0.000 0.126 275 I C -2.361 173.735 176.117 -0.035 0.000 1.700 275 I CA 0.127 61.432 61.300 0.009 0.000 2.278 275 I CB -1.057 36.931 38.000 -0.019 0.000 3.393 275 I HN 0.211 nan 8.210 nan 0.000 0.236 276 P HA 0.442 nan 4.420 nan 0.000 0.271 276 P C -0.549 176.725 177.300 -0.043 0.000 1.218 276 P CA -0.182 62.895 63.100 -0.039 0.000 0.780 276 P CB 1.022 32.702 31.700 -0.032 0.000 0.901 277 A N 1.731 124.521 122.820 -0.050 0.000 2.359 277 A HA 0.483 4.809 4.320 0.009 0.000 0.303 277 A C -0.725 176.817 177.584 -0.071 0.000 1.066 277 A CA -0.515 51.486 52.037 -0.060 0.000 0.730 277 A CB 0.910 19.878 19.000 -0.054 0.000 1.211 277 A HN 0.526 nan 8.150 nan 0.000 0.439 278 E N 2.277 122.419 120.200 -0.097 0.000 2.187 278 E HA 0.525 4.881 4.350 0.009 0.000 0.268 278 E C -1.221 175.283 176.600 -0.160 0.000 0.896 278 E CA -0.522 55.811 56.400 -0.112 0.000 0.766 278 E CB 1.812 31.446 29.700 -0.111 0.000 1.142 278 E HN 0.438 nan 8.360 nan 0.000 0.408 279 V N 2.825 122.662 119.914 -0.127 0.000 2.649 279 V HA 0.523 4.648 4.120 0.009 0.000 0.292 279 V C 0.134 176.131 176.094 -0.162 0.000 1.055 279 V CA 0.089 62.308 62.300 -0.135 0.000 1.023 279 V CB 1.180 32.956 31.823 -0.077 0.000 0.992 279 V HN 0.793 nan 8.190 nan 0.000 0.480 280 A N 6.671 129.372 122.820 -0.198 0.000 2.430 280 A HA 0.894 5.220 4.320 0.009 0.000 0.300 280 A C -2.781 174.801 177.584 -0.003 0.000 1.124 280 A CA -2.051 49.915 52.037 -0.118 0.000 0.766 280 A CB 1.336 20.212 19.000 -0.207 0.000 1.328 280 A HN 0.654 nan 8.150 nan 0.000 0.424 281 P HA -0.033 nan 4.420 nan 0.000 0.259 281 P C 0.075 177.472 177.300 0.161 0.000 1.155 281 P CA 0.606 63.747 63.100 0.068 0.000 0.759 281 P CB 0.228 31.970 31.700 0.069 0.000 0.753 282 R N 3.847 124.401 120.500 0.091 0.000 2.828 282 R HA 0.368 4.714 4.340 0.009 0.000 0.270 282 R C 0.246 176.626 176.300 0.134 0.000 1.244 282 R CA -0.436 55.749 56.100 0.141 0.000 1.143 282 R CB 0.454 30.742 30.300 -0.019 0.000 1.128 282 R HN 0.315 nan 8.270 nan 0.000 0.587 283 R N -1.154 119.434 120.500 0.147 0.000 2.606 283 R HA 0.377 4.722 4.340 0.009 0.000 0.249 283 R C -0.497 175.844 176.300 0.068 0.000 1.127 283 R CA -0.530 55.612 56.100 0.070 0.000 1.133 283 R CB 1.162 31.481 30.300 0.031 0.000 1.243 283 R HN 0.749 nan 8.270 nan 0.000 0.558 284 A N 1.169 124.007 122.820 0.031 0.000 2.500 284 A HA 0.313 4.639 4.320 0.009 0.000 0.285 284 A C 1.280 178.891 177.584 0.045 0.000 1.183 284 A CA 0.757 52.812 52.037 0.030 0.000 0.851 284 A CB -1.262 17.745 19.000 0.012 0.000 1.091 284 A HN 0.904 nan 8.150 nan 0.000 0.521 285 G N 2.781 111.614 108.800 0.056 0.000 3.111 285 G HA2 -0.426 3.539 3.960 0.009 0.000 0.230 285 G HA3 -0.426 3.539 3.960 0.009 0.000 0.230 285 G C 0.432 175.383 174.900 0.086 0.000 1.225 285 G CA 1.038 46.176 45.100 0.064 0.000 0.907 285 G HN 1.136 nan 8.290 nan 0.000 0.542 286 D N 2.262 122.705 120.400 0.072 0.000 7.686 286 D HA 0.001 4.646 4.640 0.009 0.000 0.091 286 D C -1.229 175.111 176.300 0.067 0.000 1.019 286 D CA 1.193 55.234 54.000 0.068 0.000 0.815 286 D CB 0.560 41.416 40.800 0.093 0.000 1.611 286 D HN 0.545 nan 8.370 nan 0.000 0.915 287 P HA 0.251 nan 4.420 nan 0.000 0.278 287 P C 0.037 177.130 177.300 -0.345 0.000 1.258 287 P CA -0.553 62.484 63.100 -0.105 0.000 0.811 287 P CB 1.259 32.907 31.700 -0.087 0.000 1.063 288 A N 2.050 124.688 122.820 -0.304 0.000 1.845 288 A HA -0.098 4.228 4.320 0.009 0.000 0.215 288 A C 1.329 178.738 177.584 -0.291 0.000 1.195 288 A CA 1.295 53.094 52.037 -0.396 0.000 0.616 288 A CB -0.646 18.280 19.000 -0.124 0.000 0.832 288 A HN 0.542 nan 8.150 nan 0.000 0.443 289 R N -1.541 118.849 120.500 -0.183 0.000 2.668 289 R HA 0.724 5.069 4.340 0.009 0.000 0.279 289 R C -1.493 174.685 176.300 -0.203 0.000 0.976 289 R CA -0.386 55.616 56.100 -0.163 0.000 0.978 289 R CB 1.196 31.436 30.300 -0.100 0.000 1.133 289 R HN 0.355 nan 8.270 nan 0.000 0.484 290 L N 3.227 124.288 121.223 -0.271 0.000 2.628 290 L HA 0.341 4.687 4.340 0.009 0.000 0.258 290 L C -1.662 174.951 176.870 -0.429 0.000 1.027 290 L CA -0.599 53.971 54.840 -0.450 0.000 0.910 290 L CB 1.823 43.417 42.059 -0.774 0.000 1.157 290 L HN 0.332 nan 8.230 nan 0.000 0.452 291 V N 1.309 121.169 119.914 -0.090 0.000 2.686 291 V HA 0.720 4.846 4.120 0.009 0.000 0.306 291 V C 0.200 176.435 176.094 0.234 0.000 1.065 291 V CA -0.605 61.749 62.300 0.090 0.000 0.894 291 V CB 1.869 33.694 31.823 0.003 0.000 1.004 291 V HN 0.629 nan 8.190 nan 0.000 0.424 292 A N 3.061 126.085 122.820 0.341 0.000 2.279 292 A HA 0.829 5.155 4.320 0.009 0.000 0.303 292 A C 0.549 178.221 177.584 0.146 0.000 1.108 292 A CA 0.019 52.181 52.037 0.208 0.000 0.830 292 A CB 1.006 20.116 19.000 0.184 0.000 1.106 292 A HN 1.252 nan 8.150 nan 0.000 0.493 293 S N 0.220 115.980 115.700 0.100 0.000 2.632 293 S HA 0.484 4.959 4.470 0.009 0.000 0.267 293 S C 0.436 175.133 174.600 0.161 0.000 1.276 293 S CA 0.254 58.517 58.200 0.105 0.000 0.998 293 S CB 1.233 64.471 63.200 0.064 0.000 0.953 293 S HN 0.801 nan 8.310 nan 0.000 0.547 294 S N 0.090 115.899 115.700 0.182 0.000 2.728 294 S HA 0.167 4.643 4.470 0.009 0.000 0.257 294 S C 1.481 176.215 174.600 0.224 0.000 1.060 294 S CA -0.328 58.035 58.200 0.272 0.000 1.126 294 S CB -0.171 63.261 63.200 0.386 0.000 1.099 294 S HN 0.780 nan 8.310 nan 0.000 0.617 295 Q N 2.179 122.066 119.800 0.145 0.000 2.181 295 Q HA -0.147 4.199 4.340 0.009 0.000 0.205 295 Q C 1.939 178.005 176.000 0.111 0.000 0.980 295 Q CA 1.329 57.198 55.803 0.110 0.000 0.862 295 Q CB -0.053 28.727 28.738 0.070 0.000 0.905 295 Q HN 0.500 nan 8.270 nan 0.000 0.429 296 K N -0.455 120.012 120.400 0.112 0.000 2.001 296 K HA -0.111 4.214 4.320 0.009 0.000 0.208 296 K C 2.021 178.745 176.600 0.207 0.000 1.048 296 K CA 1.010 57.368 56.287 0.118 0.000 0.932 296 K CB -0.189 32.338 32.500 0.045 0.000 0.715 296 K HN 0.204 nan 8.250 nan 0.000 0.437 297 A N 1.890 124.854 122.820 0.239 0.000 1.884 297 A HA -0.265 4.061 4.320 0.009 0.000 0.219 297 A C 1.926 179.625 177.584 0.192 0.000 1.197 297 A CA 2.167 54.300 52.037 0.160 0.000 0.637 297 A CB -0.544 18.558 19.000 0.169 0.000 0.827 297 A HN 0.362 nan 8.150 nan 0.000 0.450 298 K N -0.553 120.000 120.400 0.255 0.000 2.063 298 K HA -0.167 4.158 4.320 0.009 0.000 0.208 298 K C 1.989 178.662 176.600 0.121 0.000 1.048 298 K CA 1.669 58.076 56.287 0.200 0.000 0.928 298 K CB -0.207 32.382 32.500 0.148 0.000 0.713 298 K HN 0.648 nan 8.250 nan 0.000 0.442 299 E N 0.358 120.621 120.200 0.106 0.000 2.112 299 E HA -0.072 4.283 4.350 0.009 0.000 0.190 299 E C 1.904 178.546 176.600 0.070 0.000 0.979 299 E CA 0.603 57.048 56.400 0.074 0.000 0.814 299 E CB 0.256 29.994 29.700 0.063 0.000 0.762 299 E HN 0.109 nan 8.360 nan 0.000 0.460 300 K N 0.316 120.770 120.400 0.090 0.000 2.137 300 K HA 0.068 4.393 4.320 0.009 0.000 0.202 300 K C 1.975 178.598 176.600 0.038 0.000 1.052 300 K CA 0.687 57.029 56.287 0.091 0.000 0.961 300 K CB 0.219 32.853 32.500 0.224 0.000 0.741 300 K HN 0.153 nan 8.250 nan 0.000 0.452 301 L N -1.360 119.869 121.223 0.010 0.000 2.642 301 L HA 0.193 4.539 4.340 0.009 0.000 0.233 301 L C 1.021 177.932 176.870 0.068 0.000 1.077 301 L CA 0.490 55.321 54.840 -0.016 0.000 0.879 301 L CB 0.408 42.388 42.059 -0.132 0.000 1.151 301 L HN 0.364 nan 8.230 nan 0.000 0.495 302 G N -0.445 108.415 108.800 0.100 0.000 2.179 302 G HA2 -0.324 3.641 3.960 0.009 0.000 0.260 302 G HA3 -0.324 3.641 3.960 0.009 0.000 0.260 302 G C -0.001 174.996 174.900 0.162 0.000 0.977 302 G CA -0.042 45.122 45.100 0.106 0.000 0.641 302 G HN 0.270 nan 8.290 nan 0.000 0.533 303 W N 2.085 123.379 121.300 -0.009 0.000 2.550 303 W HA 0.381 5.046 4.660 0.008 0.000 0.339 303 W C -0.033 176.482 176.519 -0.007 0.000 1.174 303 W CA 0.768 58.109 57.345 -0.007 0.000 1.243 303 W CB 0.339 29.794 29.460 -0.008 0.000 1.172 303 W HN 0.199 nan 8.180 nan 0.000 0.566 304 D N 8.410 128.576 120.400 -0.389 0.000 2.346 304 D HA 0.299 4.944 4.640 0.009 0.000 0.255 304 D C -2.416 173.488 176.300 -0.660 0.000 1.276 304 D CA -1.769 51.960 54.000 -0.450 0.000 0.941 304 D CB 0.950 41.621 40.800 -0.215 0.000 1.199 304 D HN 0.056 nan 8.370 nan 0.000 0.537 305 P HA 0.210 nan 4.420 nan 0.000 0.271 305 P C 0.359 177.369 177.300 -0.484 0.000 1.218 305 P CA -0.278 62.345 63.100 -0.795 0.000 0.780 305 P CB 1.171 32.338 31.700 -0.889 0.000 0.901 306 R N 1.228 121.417 120.500 -0.519 0.000 2.254 306 R HA 0.120 4.465 4.340 0.009 0.000 0.193 306 R C 0.006 175.952 176.300 -0.589 0.000 0.929 306 R CA 0.235 55.972 56.100 -0.606 0.000 1.038 306 R CB -0.213 29.611 30.300 -0.793 0.000 1.009 306 R HN 0.382 nan 8.270 nan 0.000 0.512 307 Y N 1.032 121.267 120.300 -0.109 0.000 2.841 307 Y HA 0.313 4.868 4.550 0.008 0.000 0.329 307 Y C 0.898 176.844 175.900 0.077 0.000 1.062 307 Y CA -0.812 57.274 58.100 -0.024 0.000 1.281 307 Y CB 1.834 40.247 38.460 -0.079 0.000 1.147 307 Y HN -0.233 nan 8.280 nan 0.000 0.521 308 V N 1.062 121.081 119.914 0.175 0.000 3.125 308 V HA -0.036 4.090 4.120 0.009 0.000 0.249 308 V C 0.385 176.648 176.094 0.282 0.000 1.113 308 V CA 0.585 63.004 62.300 0.198 0.000 1.106 308 V CB -0.212 31.665 31.823 0.091 0.000 0.768 308 V HN 0.600 nan 8.190 nan 0.000 0.468 309 N N 0.146 118.953 118.700 0.179 0.000 2.529 309 N HA 0.188 4.933 4.740 0.009 0.000 0.278 309 N C 0.918 176.382 175.510 -0.077 0.000 1.146 309 N CA 0.002 53.096 53.050 0.074 0.000 0.980 309 N CB 1.673 40.180 38.487 0.033 0.000 1.124 309 N HN -0.025 nan 8.380 nan 0.000 0.458 310 V N 1.145 120.792 119.914 -0.444 0.000 2.548 310 V HA -0.136 3.990 4.120 0.009 0.000 0.249 310 V C 2.109 178.024 176.094 -0.298 0.000 1.055 310 V CA 1.169 63.099 62.300 -0.615 0.000 1.065 310 V CB -0.599 30.595 31.823 -1.048 0.000 0.681 310 V HN 0.672 nan 8.190 nan 0.000 0.462 311 K N 0.793 121.059 120.400 -0.223 0.000 2.074 311 K HA -0.211 4.115 4.320 0.009 0.000 0.209 311 K C 2.219 178.744 176.600 -0.126 0.000 1.048 311 K CA 2.202 58.399 56.287 -0.151 0.000 0.926 311 K CB -0.359 32.077 32.500 -0.107 0.000 0.713 311 K HN 0.605 nan 8.250 nan 0.000 0.444 312 T N 1.288 115.787 114.554 -0.092 0.000 2.708 312 T HA -0.128 4.227 4.350 0.009 0.000 0.266 312 T C 1.887 176.483 174.700 -0.172 0.000 1.037 312 T CA 1.551 63.572 62.100 -0.130 0.000 1.146 312 T CB -0.222 68.657 68.868 0.019 0.000 0.865 312 T HN 0.161 nan 8.240 nan 0.000 0.435 313 I N 0.735 121.308 120.570 0.006 0.000 2.099 313 I HA -0.156 4.020 4.170 0.009 0.000 0.239 313 I C 2.345 178.446 176.117 -0.027 0.000 1.066 313 I CA 1.437 62.781 61.300 0.073 0.000 1.324 313 I CB -0.451 37.600 38.000 0.086 0.000 1.037 313 I HN 0.165 nan 8.210 nan 0.000 0.401 314 I N 0.491 121.020 120.570 -0.069 0.000 2.248 314 I HA -0.332 3.844 4.170 0.009 0.000 0.248 314 I C 2.478 178.605 176.117 0.017 0.000 1.107 314 I CA 1.550 62.822 61.300 -0.048 0.000 1.373 314 I CB -0.461 37.465 38.000 -0.122 0.000 1.055 314 I HN 0.294 nan 8.210 nan 0.000 0.418 315 E N -0.124 120.039 120.200 -0.062 0.000 2.058 315 E HA -0.262 4.094 4.350 0.009 0.000 0.194 315 E C 2.082 178.699 176.600 0.028 0.000 0.997 315 E CA 1.684 58.061 56.400 -0.038 0.000 0.801 315 E CB -0.244 29.340 29.700 -0.192 0.000 0.746 315 E HN 0.673 nan 8.360 nan 0.000 0.450 316 H N -0.050 119.070 119.070 0.082 0.000 2.357 316 H HA -0.022 4.540 4.556 0.009 0.000 0.301 316 H C 2.146 177.553 175.328 0.131 0.000 1.082 316 H CA 0.865 56.956 56.048 0.073 0.000 1.342 316 H CB -0.009 29.767 29.762 0.023 0.000 1.389 316 H HN 0.180 nan 8.280 nan 0.000 0.511 317 A N 1.384 124.359 122.820 0.259 0.000 1.883 317 A HA -0.228 4.097 4.320 0.009 0.000 0.217 317 A C 2.171 180.050 177.584 0.491 0.000 1.186 317 A CA 1.456 53.693 52.037 0.333 0.000 0.624 317 A CB -1.287 17.881 19.000 0.279 0.000 0.822 317 A HN 0.756 nan 8.150 nan 0.000 0.444 318 W N 0.719 122.118 121.300 0.164 0.000 2.338 318 W HA -0.268 4.398 4.660 0.010 0.000 0.304 318 W C 2.036 178.607 176.519 0.087 0.000 1.212 318 W CA 1.709 59.117 57.345 0.106 0.000 1.264 318 W CB -0.166 29.308 29.460 0.023 0.000 1.142 318 W HN 0.498 nan 8.180 nan 0.000 0.512 319 N N 0.730 119.477 118.700 0.079 0.000 2.007 319 N HA -0.300 4.445 4.740 0.009 0.000 0.197 319 N C 1.802 177.276 175.510 -0.059 0.000 1.050 319 N CA 2.540 55.553 53.050 -0.061 0.000 0.856 319 N CB -1.606 36.930 38.487 0.081 0.000 1.050 319 N HN 0.447 nan 8.380 nan 0.000 0.423 320 W N 0.923 122.144 121.300 -0.131 0.000 2.298 320 W HA -0.301 4.364 4.660 0.009 0.000 0.328 320 W C 1.838 178.176 176.519 -0.302 0.000 1.259 320 W CA 2.107 59.312 57.345 -0.232 0.000 1.251 320 W CB -1.047 28.248 29.460 -0.275 0.000 1.161 320 W HN 0.360 nan 8.180 nan 0.000 0.466 321 H N 0.231 119.099 119.070 -0.336 0.000 2.387 321 H HA -0.198 4.364 4.556 0.009 0.000 0.299 321 H C 2.475 177.487 175.328 -0.527 0.000 1.099 321 H CA 2.577 58.329 56.048 -0.492 0.000 1.315 321 H CB -0.378 29.352 29.762 -0.053 0.000 1.380 321 H HN 0.324 nan 8.280 nan 0.000 0.513 322 Q N 0.202 119.698 119.800 -0.506 0.000 2.119 322 Q HA -0.120 4.225 4.340 0.009 0.000 0.201 322 Q C 1.952 177.669 176.000 -0.472 0.000 0.972 322 Q CA 1.184 56.613 55.803 -0.622 0.000 0.847 322 Q CB 0.147 28.339 28.738 -0.910 0.000 0.903 322 Q HN 0.425 nan 8.270 nan 0.000 0.433 323 K N -0.105 120.013 120.400 -0.469 0.000 2.062 323 K HA -0.043 4.282 4.320 0.009 0.000 0.205 323 K C 0.484 176.767 176.600 -0.528 0.000 1.051 323 K CA 0.765 56.807 56.287 -0.409 0.000 0.941 323 K CB 0.433 32.751 32.500 -0.303 0.000 0.719 323 K HN 0.022 nan 8.250 nan 0.000 0.440 324 Q N 0.185 119.465 119.800 -0.866 0.000 2.851 324 Q HA 0.150 4.496 4.340 0.009 0.000 0.331 324 Q C -2.239 173.312 176.000 -0.749 0.000 0.979 324 Q CA -1.530 53.711 55.803 -0.938 0.000 0.955 324 Q CB 1.204 29.032 28.738 -1.517 0.000 1.298 324 Q HN 0.152 nan 8.270 nan 0.000 0.432 325 P HA -0.110 nan 4.420 nan 0.000 0.228 325 P C 0.093 177.283 177.300 -0.184 0.000 1.151 325 P CA 1.034 63.980 63.100 -0.256 0.000 0.770 325 P CB 0.396 31.982 31.700 -0.190 0.000 0.786 326 N N -0.965 117.604 118.700 -0.219 0.000 2.187 326 N HA 0.289 5.034 4.740 0.009 0.000 0.212 326 N C 0.849 176.271 175.510 -0.147 0.000 1.152 326 N CA 0.381 53.349 53.050 -0.135 0.000 0.872 326 N CB 0.698 39.123 38.487 -0.104 0.000 1.025 326 N HN 0.078 nan 8.380 nan 0.000 0.514 327 G N 0.605 109.241 108.800 -0.274 0.000 2.642 327 G HA2 -0.315 3.650 3.960 0.009 0.000 0.231 327 G HA3 -0.315 3.650 3.960 0.009 0.000 0.231 327 G C -0.722 173.992 174.900 -0.310 0.000 1.338 327 G CA -0.671 44.250 45.100 -0.299 0.000 0.883 327 G HN 0.190 nan 8.290 nan 0.000 0.570 328 Y N 0.541 120.748 120.300 -0.155 0.000 2.299 328 Y HA 0.398 4.953 4.550 0.009 0.000 0.335 328 Y C 1.953 177.817 175.900 -0.060 0.000 1.287 328 Y CA 0.659 58.709 58.100 -0.083 0.000 1.424 328 Y CB 0.762 39.161 38.460 -0.103 0.000 1.326 328 Y HN 0.757 nan 8.280 nan 0.000 0.567 329 E N 0.765 121.062 120.200 0.163 0.000 2.046 329 E HA -0.128 4.227 4.350 0.009 0.000 0.190 329 E C 0.427 177.093 176.600 0.111 0.000 0.982 329 E CA 0.991 57.446 56.400 0.091 0.000 0.800 329 E CB 0.277 30.014 29.700 0.062 0.000 0.756 329 E HN 0.505 nan 8.360 nan 0.000 0.449 330 K N 0.000 120.477 120.400 0.129 0.000 2.780 330 K HA 0.000 4.325 4.320 0.009 0.000 0.191 330 K CA 0.000 56.356 56.287 0.114 0.000 0.838 330 K CB 0.000 32.538 32.500 0.064 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543