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 1csj_1_B DATA FIRST_RESID 1 DATA SEQUENCE SXSYTWTGAL ITPCAAEESK LPINALSNSL LAHHNXVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE XKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIXA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKXALYDVVS TLPQVVXGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPXGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTXLVNGDDL VVICESAGTQ EDAASLRVFT EAXTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIXYAPTLW ARXILXTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAA LLSQGGRAAT CGKYLFNWAV K 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.565 174.600 -0.058 0.000 1.055 1 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 1 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 4 Y N 1.103 121.279 120.300 -0.207 0.000 2.609 4 Y HA 0.717 5.268 4.550 0.000 0.000 0.336 4 Y C -0.778 174.905 175.900 -0.361 0.000 1.129 4 Y CA -0.709 57.161 58.100 -0.382 0.000 1.040 4 Y CB 2.190 40.323 38.460 -0.546 0.000 1.310 4 Y HN 0.068 nan 8.280 nan 0.000 0.460 5 T N 1.599 115.951 114.554 -0.336 0.000 2.965 5 T HA 0.310 4.660 4.350 0.000 0.000 0.306 5 T C -1.148 173.369 174.700 -0.306 0.000 0.991 5 T CA -0.786 61.212 62.100 -0.171 0.000 1.001 5 T CB 0.201 69.036 68.868 -0.055 0.000 0.984 5 T HN 0.418 nan 8.240 nan 0.000 0.446 6 W N 1.116 122.484 121.300 0.113 0.000 2.260 6 W HA 0.631 5.291 4.660 0.000 0.000 0.366 6 W C 0.826 177.384 176.519 0.066 0.000 1.315 6 W CA -0.655 56.742 57.345 0.087 0.000 1.458 6 W CB 0.721 30.213 29.460 0.054 0.000 1.255 6 W HN 0.385 nan 8.180 nan 0.000 0.671 7 T N 0.434 115.184 114.554 0.327 0.000 3.198 7 T HA 0.309 4.659 4.350 0.000 0.000 0.352 7 T C 0.908 175.704 174.700 0.161 0.000 1.197 7 T CA 0.075 62.287 62.100 0.187 0.000 1.427 7 T CB -0.627 68.317 68.868 0.127 0.000 0.983 7 T HN 0.889 nan 8.240 nan 0.000 0.560 8 G N 2.970 111.853 108.800 0.138 0.000 2.418 8 G HA2 -0.245 3.715 3.960 0.000 0.000 0.320 8 G HA3 -0.245 3.715 3.960 0.000 0.000 0.320 8 G C 0.624 175.571 174.900 0.078 0.000 1.013 8 G CA 0.823 45.976 45.100 0.089 0.000 0.687 8 G HN 1.187 nan 8.290 nan 0.000 0.550 9 A N -0.371 122.511 122.820 0.104 0.000 2.363 9 A HA 0.677 4.997 4.320 0.000 0.000 0.270 9 A C 0.528 178.157 177.584 0.075 0.000 1.121 9 A CA -0.511 51.577 52.037 0.085 0.000 0.800 9 A CB 0.510 19.568 19.000 0.097 0.000 1.052 9 A HN 0.434 nan 8.150 nan 0.000 0.493 10 L N 2.594 123.844 121.223 0.045 0.000 2.371 10 L HA 0.267 4.607 4.340 0.000 0.000 0.272 10 L C -0.049 176.841 176.870 0.032 0.000 1.124 10 L CA -0.247 54.607 54.840 0.022 0.000 0.816 10 L CB 0.962 43.028 42.059 0.011 0.000 1.129 10 L HN 0.579 nan 8.230 nan 0.000 0.448 11 I N 2.655 123.233 120.570 0.013 0.000 2.389 11 I HA 0.019 4.189 4.170 0.000 0.000 0.295 11 I C 0.750 176.883 176.117 0.026 0.000 1.117 11 I CA -0.052 61.266 61.300 0.030 0.000 1.317 11 I CB 0.433 38.438 38.000 0.008 0.000 1.431 11 I HN 0.652 nan 8.210 nan 0.000 0.521 12 T N 5.278 119.854 114.554 0.036 0.000 2.913 12 T HA 0.474 4.824 4.350 0.000 0.000 0.287 12 T C -2.020 172.707 174.700 0.045 0.000 1.008 12 T CA -1.562 60.559 62.100 0.035 0.000 1.067 12 T CB 1.450 70.338 68.868 0.033 0.000 0.996 12 T HN 0.286 nan 8.240 nan 0.000 0.513 13 P HA 0.282 nan 4.420 nan 0.000 0.289 13 P C 0.073 177.405 177.300 0.054 0.000 1.299 13 P CA -0.627 62.504 63.100 0.053 0.000 0.766 13 P CB 0.834 32.563 31.700 0.048 0.000 1.226 14 C N -2.190 117.145 119.300 0.057 0.000 3.730 14 C HA 0.706 5.166 4.460 0.000 0.000 0.397 14 C C 0.645 175.664 174.990 0.048 0.000 1.468 14 C CA 0.839 59.890 59.018 0.056 0.000 1.931 14 C CB -0.650 27.132 27.740 0.071 0.000 2.773 14 C HN 0.751 nan 8.230 nan 0.000 0.692 15 A N 0.604 123.454 122.820 0.049 0.000 3.201 15 A HA 0.816 5.136 4.320 0.000 0.000 0.303 15 A C -0.780 176.835 177.584 0.051 0.000 1.173 15 A CA 0.329 52.394 52.037 0.047 0.000 0.621 15 A CB -0.302 18.728 19.000 0.050 0.000 1.468 15 A HN 1.066 nan 8.150 nan 0.000 0.632 16 A N -0.202 122.651 122.820 0.055 0.000 2.340 16 A HA 0.597 4.917 4.320 0.000 0.000 0.268 16 A C -0.362 177.269 177.584 0.078 0.000 1.100 16 A CA -0.032 52.042 52.037 0.061 0.000 0.803 16 A CB -0.038 18.998 19.000 0.060 0.000 1.043 16 A HN 0.527 nan 8.150 nan 0.000 0.488 17 E N 1.667 121.917 120.200 0.084 0.000 2.267 17 E HA 0.181 4.531 4.350 0.000 0.000 0.248 17 E C -1.053 175.629 176.600 0.137 0.000 0.899 17 E CA -0.323 56.139 56.400 0.104 0.000 0.764 17 E CB 1.318 31.070 29.700 0.087 0.000 1.227 17 E HN 0.715 nan 8.360 nan 0.000 0.421 18 E N 1.246 121.564 120.200 0.196 0.000 2.344 18 E HA 0.077 4.427 4.350 0.000 0.000 0.270 18 E C 0.096 176.899 176.600 0.338 0.000 1.021 18 E CA 0.175 56.730 56.400 0.258 0.000 0.887 18 E CB 1.228 31.154 29.700 0.376 0.000 0.997 18 E HN 0.376 nan 8.360 nan 0.000 0.429 19 S N 2.916 118.777 115.700 0.269 0.000 2.591 19 S HA 0.044 4.514 4.470 0.000 0.000 0.235 19 S C 0.296 175.108 174.600 0.353 0.000 1.074 19 S CA 0.183 58.564 58.200 0.302 0.000 0.925 19 S CB 0.380 63.693 63.200 0.188 0.000 0.818 19 S HN 0.308 nan 8.310 nan 0.000 0.535 20 K N 1.497 122.003 120.400 0.176 0.000 2.118 20 K HA 0.373 4.693 4.320 0.000 0.000 0.264 20 K C -0.748 175.746 176.600 -0.175 0.000 1.000 20 K CA -0.574 55.757 56.287 0.072 0.000 0.929 20 K CB 0.699 33.199 32.500 -0.000 0.000 1.021 20 K HN 0.052 nan 8.250 nan 0.000 0.463 21 L N 4.563 125.653 121.223 -0.221 0.000 2.360 21 L HA 0.241 4.581 4.340 0.000 0.000 0.276 21 L C -2.322 174.273 176.870 -0.459 0.000 1.121 21 L CA -1.398 53.115 54.840 -0.547 0.000 0.845 21 L CB 0.137 42.101 42.059 -0.158 0.000 1.143 21 L HN 0.453 nan 8.230 nan 0.000 0.452 22 P HA 0.303 nan 4.420 nan 0.000 0.280 22 P C -0.909 176.251 177.300 -0.233 0.000 1.244 22 P CA -0.209 62.681 63.100 -0.349 0.000 0.784 22 P CB 1.385 32.878 31.700 -0.345 0.000 0.913 23 I N 2.539 123.013 120.570 -0.159 0.000 3.100 23 I HA 0.580 4.750 4.170 0.000 0.000 0.312 23 I C 0.632 176.721 176.117 -0.046 0.000 1.063 23 I CA -0.320 60.935 61.300 -0.074 0.000 1.031 23 I CB 1.137 39.112 38.000 -0.042 0.000 1.243 23 I HN 0.536 nan 8.210 nan 0.000 0.483 24 N N 0.990 119.683 118.700 -0.011 0.000 3.951 24 N HA 0.180 4.920 4.740 0.000 0.000 0.222 24 N C -0.050 175.463 175.510 0.005 0.000 1.352 24 N CA -0.106 52.940 53.050 -0.008 0.000 0.852 24 N CB 0.663 39.143 38.487 -0.011 0.000 1.444 24 N HN 0.565 nan 8.380 nan 0.000 0.473 25 A N 0.342 123.161 122.820 -0.002 0.000 1.940 25 A HA -0.160 4.160 4.320 0.000 0.000 0.221 25 A C 1.876 179.458 177.584 -0.003 0.000 1.190 25 A CA 1.842 53.876 52.037 -0.005 0.000 0.647 25 A CB -0.607 18.384 19.000 -0.015 0.000 0.821 25 A HN 0.538 nan 8.150 nan 0.000 0.457 26 L N 0.221 121.441 121.223 -0.005 0.000 2.044 26 L HA -0.122 4.218 4.340 0.000 0.000 0.205 26 L C 3.051 179.961 176.870 0.067 0.000 1.075 26 L CA 2.363 57.200 54.840 -0.005 0.000 0.747 26 L CB -1.847 40.191 42.059 -0.035 0.000 0.903 26 L HN 0.679 nan 8.230 nan 0.000 0.435 27 S N -0.252 115.486 115.700 0.064 0.000 2.368 27 S HA -0.203 4.267 4.470 0.000 0.000 0.225 27 S C 1.853 176.506 174.600 0.087 0.000 1.030 27 S CA 1.291 59.541 58.200 0.084 0.000 0.999 27 S CB -0.601 62.627 63.200 0.045 0.000 0.844 27 S HN 0.401 nan 8.310 nan 0.000 0.459 28 N N 1.623 120.365 118.700 0.069 0.000 2.289 28 N HA -0.077 4.663 4.740 0.000 0.000 0.184 28 N C 1.758 177.298 175.510 0.050 0.000 1.016 28 N CA 1.303 54.390 53.050 0.062 0.000 0.872 28 N CB -0.597 37.921 38.487 0.053 0.000 0.973 28 N HN 0.569 nan 8.380 nan 0.000 0.433 29 S N -0.399 115.336 115.700 0.059 0.000 2.537 29 S HA -0.066 4.404 4.470 0.000 0.000 0.240 29 S C 1.424 176.118 174.600 0.157 0.000 0.981 29 S CA 0.566 58.799 58.200 0.054 0.000 0.948 29 S CB 0.005 63.224 63.200 0.031 0.000 0.759 29 S HN 0.388 nan 8.310 nan 0.000 0.531 30 L N -0.357 120.985 121.223 0.198 0.000 3.017 30 L HA 0.593 4.933 4.340 0.000 0.000 0.265 30 L C -0.801 176.153 176.870 0.141 0.000 1.128 30 L CA 0.142 55.144 54.840 0.271 0.000 0.984 30 L CB 0.845 42.987 42.059 0.137 0.000 1.464 30 L HN 0.273 nan 8.230 nan 0.000 0.556 31 L N 0.403 121.674 121.223 0.079 0.000 2.528 31 L HA 0.574 4.914 4.340 0.000 0.000 0.267 31 L C 0.297 177.173 176.870 0.009 0.000 0.961 31 L CA 0.452 55.315 54.840 0.038 0.000 0.866 31 L CB 1.666 43.764 42.059 0.064 0.000 1.248 31 L HN 0.063 nan 8.230 nan 0.000 0.404 32 A N 3.290 126.059 122.820 -0.084 0.000 2.063 32 A HA 0.141 4.461 4.320 0.000 0.000 0.211 32 A C 0.902 178.400 177.584 -0.145 0.000 1.177 32 A CA 0.382 52.352 52.037 -0.111 0.000 0.759 32 A CB -0.156 18.756 19.000 -0.148 0.000 0.857 32 A HN 0.825 nan 8.150 nan 0.000 0.468 33 H N 0.260 119.239 119.070 -0.153 0.000 2.713 33 H HA 0.097 4.653 4.556 0.000 0.000 0.294 33 H C 1.325 176.572 175.328 -0.136 0.000 1.366 33 H CA 0.011 55.942 56.048 -0.194 0.000 1.139 33 H CB -0.029 29.693 29.762 -0.067 0.000 1.487 33 H HN 0.827 nan 8.280 nan 0.000 0.504 34 H N -1.624 117.535 119.070 0.147 0.000 2.437 34 H HA -0.186 4.370 4.556 0.000 0.000 0.296 34 H C 0.708 176.104 175.328 0.113 0.000 1.121 34 H CA 0.803 56.911 56.048 0.101 0.000 1.255 34 H CB -0.458 29.331 29.762 0.045 0.000 1.366 34 H HN 0.306 nan 8.280 nan 0.000 0.512 38 Y N 2.490 122.973 120.300 0.306 0.000 2.588 38 Y HA 0.993 5.543 4.550 0.000 0.000 0.343 38 Y C -0.273 175.738 175.900 0.185 0.000 1.065 38 Y CA -0.917 57.378 58.100 0.326 0.000 1.038 38 Y CB 1.853 40.446 38.460 0.221 0.000 1.297 38 Y HN 0.873 nan 8.280 nan 0.000 0.467 39 A N 1.470 124.439 122.820 0.250 0.000 2.325 39 A HA 0.720 5.040 4.320 0.000 0.000 0.333 39 A C -0.076 177.630 177.584 0.202 0.000 1.155 39 A CA -0.328 51.658 52.037 -0.086 0.000 0.814 39 A CB 0.560 19.427 19.000 -0.222 0.000 1.206 39 A HN 1.034 nan 8.150 nan 0.000 0.482 40 T N -0.504 114.127 114.554 0.127 0.000 2.882 40 T HA 0.655 5.005 4.350 0.000 0.000 0.287 40 T C 0.323 175.100 174.700 0.128 0.000 1.014 40 T CA 0.301 62.532 62.100 0.219 0.000 1.049 40 T CB 1.093 70.108 68.868 0.244 0.000 1.001 40 T HN 1.526 nan 8.240 nan 0.000 0.525 41 T N -2.497 112.128 114.554 0.119 0.000 2.754 41 T HA 0.458 4.809 4.350 0.000 0.000 0.296 41 T C 1.430 176.168 174.700 0.063 0.000 1.205 41 T CA -0.153 61.998 62.100 0.085 0.000 1.009 41 T CB 1.046 69.966 68.868 0.087 0.000 1.368 41 T HN 0.757 nan 8.240 nan 0.000 0.509 42 S N 0.325 116.055 115.700 0.050 0.000 2.419 42 S HA -0.172 4.298 4.470 0.000 0.000 0.235 42 S C 1.888 176.496 174.600 0.014 0.000 1.019 42 S CA 0.870 59.088 58.200 0.031 0.000 0.982 42 S CB -0.778 62.441 63.200 0.031 0.000 0.789 42 S HN 0.728 nan 8.310 nan 0.000 0.490 43 R N 1.429 121.942 120.500 0.022 0.000 2.139 43 R HA -0.058 4.282 4.340 0.000 0.000 0.243 43 R C 2.387 178.684 176.300 -0.006 0.000 1.145 43 R CA 1.674 57.779 56.100 0.009 0.000 0.976 43 R CB -0.616 29.696 30.300 0.019 0.000 0.866 43 R HN 0.590 nan 8.270 nan 0.000 0.449 44 S N 0.653 116.356 115.700 0.006 0.000 2.461 44 S HA 0.017 4.487 4.470 0.000 0.000 0.228 44 S C 2.065 176.640 174.600 -0.043 0.000 1.005 44 S CA 0.553 58.749 58.200 -0.008 0.000 0.942 44 S CB 0.049 63.265 63.200 0.026 0.000 0.776 44 S HN 0.417 nan 8.310 nan 0.000 0.514 45 A N 2.401 125.190 122.820 -0.051 0.000 1.916 45 A HA -0.231 4.089 4.320 0.000 0.000 0.224 45 A C 2.380 179.853 177.584 -0.185 0.000 1.366 45 A CA 2.272 54.244 52.037 -0.109 0.000 0.692 45 A CB -1.884 17.055 19.000 -0.102 0.000 0.841 45 A HN 0.562 nan 8.150 nan 0.000 0.480 46 G N -0.770 107.931 108.800 -0.164 0.000 2.491 46 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 46 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 46 G C 1.582 176.378 174.900 -0.173 0.000 1.180 46 G CA 1.223 46.206 45.100 -0.195 0.000 0.774 46 G HN 0.498 nan 8.290 nan 0.000 0.562 47 L N -0.204 120.953 121.223 -0.110 0.000 1.990 47 L HA -0.133 4.207 4.340 0.000 0.000 0.213 47 L C 2.931 179.748 176.870 -0.089 0.000 1.072 47 L CA 1.707 56.499 54.840 -0.081 0.000 0.755 47 L CB -0.405 41.623 42.059 -0.052 0.000 0.889 47 L HN 0.182 nan 8.230 nan 0.000 0.432 48 R N 0.255 120.697 120.500 -0.097 0.000 2.094 48 R HA -0.213 4.127 4.340 0.000 0.000 0.239 48 R C 2.305 178.518 176.300 -0.145 0.000 1.137 48 R CA 1.779 57.825 56.100 -0.089 0.000 0.943 48 R CB -0.412 29.840 30.300 -0.081 0.000 0.850 48 R HN 0.386 nan 8.270 nan 0.000 0.433 49 Q N 0.002 119.620 119.800 -0.304 0.000 2.152 49 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 49 Q C 1.903 177.767 176.000 -0.226 0.000 0.985 49 Q CA 2.048 57.550 55.803 -0.501 0.000 0.863 49 Q CB -0.130 27.996 28.738 -1.019 0.000 0.904 49 Q HN 0.412 nan 8.270 nan 0.000 0.422 50 K N 0.541 120.855 120.400 -0.145 0.000 2.217 50 K HA -0.098 4.222 4.320 0.000 0.000 0.202 50 K C 1.895 178.533 176.600 0.063 0.000 1.051 50 K CA 0.738 57.013 56.287 -0.020 0.000 0.952 50 K CB -0.005 32.476 32.500 -0.032 0.000 0.736 50 K HN 0.043 nan 8.250 nan 0.000 0.453 51 K N 1.143 121.568 120.400 0.043 0.000 2.116 51 K HA -0.073 4.247 4.320 0.000 0.000 0.203 51 K C 1.811 178.543 176.600 0.221 0.000 1.052 51 K CA 0.920 57.261 56.287 0.091 0.000 0.952 51 K CB 0.320 32.848 32.500 0.046 0.000 0.729 51 K HN 0.082 nan 8.250 nan 0.000 0.446 52 V N -1.861 118.181 119.914 0.212 0.000 3.649 52 V HA 0.140 4.260 4.120 0.000 0.000 0.275 52 V C 0.162 176.486 176.094 0.383 0.000 1.281 52 V CA 0.050 62.549 62.300 0.331 0.000 1.143 52 V CB 0.347 32.268 31.823 0.163 0.000 0.892 52 V HN -0.044 nan 8.190 nan 0.000 0.441 53 T N 4.391 119.181 114.554 0.393 0.000 2.753 53 T HA 0.724 5.074 4.350 0.000 0.000 0.297 53 T C -0.773 174.166 174.700 0.398 0.000 0.981 53 T CA -0.044 62.284 62.100 0.380 0.000 0.956 53 T CB 0.207 69.356 68.868 0.468 0.000 0.936 53 T HN 0.644 nan 8.240 nan 0.000 0.463 54 F N -0.140 119.927 119.950 0.195 0.000 2.807 54 F HA 0.547 5.074 4.527 0.000 0.000 0.316 54 F C -1.205 174.651 175.800 0.095 0.000 1.162 54 F CA -1.443 56.631 58.000 0.123 0.000 0.910 54 F CB 0.870 39.928 39.000 0.096 0.000 1.314 54 F HN 0.192 nan 8.300 nan 0.000 0.454 55 D N 0.980 121.546 120.400 0.277 0.000 2.304 55 D HA 0.391 5.031 4.640 0.000 0.000 0.247 55 D C -0.947 175.492 176.300 0.232 0.000 1.089 55 D CA -0.170 53.916 54.000 0.143 0.000 0.910 55 D CB 1.201 42.072 40.800 0.118 0.000 1.199 55 D HN 0.544 nan 8.370 nan 0.000 0.426 56 R N 2.087 122.644 120.500 0.094 0.000 2.437 56 R HA 0.501 4.841 4.340 0.000 0.000 0.310 56 R C -0.766 175.572 176.300 0.064 0.000 0.955 56 R CA -0.451 55.720 56.100 0.118 0.000 0.851 56 R CB 1.396 31.720 30.300 0.039 0.000 1.161 56 R HN 0.294 nan 8.270 nan 0.000 0.446 57 L N 2.942 124.205 121.223 0.067 0.000 2.342 57 L HA 0.473 4.813 4.340 0.000 0.000 0.276 57 L C -0.472 176.407 176.870 0.015 0.000 0.997 57 L CA -0.572 54.286 54.840 0.029 0.000 0.838 57 L CB 1.791 43.865 42.059 0.026 0.000 1.224 57 L HN 0.500 nan 8.230 nan 0.000 0.416 58 Q N 2.725 122.523 119.800 -0.002 0.000 2.309 58 Q HA 0.694 5.034 4.340 0.000 0.000 0.264 58 Q C -1.610 174.370 176.000 -0.034 0.000 1.008 58 Q CA -0.628 55.166 55.803 -0.015 0.000 0.853 58 Q CB 2.677 31.398 28.738 -0.028 0.000 1.314 58 Q HN 0.451 nan 8.270 nan 0.000 0.448 59 V N 5.249 125.143 119.914 -0.033 0.000 2.524 59 V HA 0.385 4.505 4.120 0.000 0.000 0.297 59 V C -0.471 175.614 176.094 -0.014 0.000 1.035 59 V CA -0.687 61.591 62.300 -0.037 0.000 0.867 59 V CB 1.350 33.151 31.823 -0.036 0.000 1.004 59 V HN 0.751 nan 8.190 nan 0.000 0.426 60 L N 4.024 125.205 121.223 -0.070 0.000 2.387 60 L HA 0.848 5.188 4.340 0.000 0.000 0.266 60 L C -0.236 176.660 176.870 0.043 0.000 1.059 60 L CA -0.518 54.266 54.840 -0.093 0.000 0.801 60 L CB 1.569 43.398 42.059 -0.384 0.000 1.223 60 L HN 0.814 nan 8.230 nan 0.000 0.456 61 D N -2.243 118.242 120.400 0.141 0.000 2.744 61 D HA 0.183 4.823 4.640 0.000 0.000 0.304 61 D C -0.081 176.292 176.300 0.122 0.000 1.179 61 D CA -0.602 53.471 54.000 0.121 0.000 1.024 61 D CB 0.655 41.540 40.800 0.141 0.000 1.453 61 D HN 0.345 nan 8.370 nan 0.000 0.529 62 D N -1.333 119.078 120.400 0.019 0.000 2.149 62 D HA -0.159 4.481 4.640 0.000 0.000 0.198 62 D C 1.631 177.946 176.300 0.024 0.000 0.990 62 D CA 1.309 55.299 54.000 -0.018 0.000 0.839 62 D CB -0.127 40.607 40.800 -0.110 0.000 0.948 62 D HN 0.375 nan 8.370 nan 0.000 0.460 63 H N -0.914 118.221 119.070 0.109 0.000 2.319 63 H HA -0.192 4.364 4.556 0.000 0.000 0.297 63 H C 1.988 177.354 175.328 0.062 0.000 1.097 63 H CA 1.439 57.544 56.048 0.094 0.000 1.285 63 H CB -0.821 29.029 29.762 0.148 0.000 1.368 63 H HN 0.327 nan 8.280 nan 0.000 0.495 64 Y N 1.895 122.221 120.300 0.044 0.000 2.097 64 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 64 Y C 2.737 178.586 175.900 -0.086 0.000 1.152 64 Y CA 1.697 59.699 58.100 -0.164 0.000 1.136 64 Y CB -0.104 38.183 38.460 -0.289 0.000 0.975 64 Y HN -0.006 nan 8.280 nan 0.000 0.498 65 R N 0.029 120.614 120.500 0.142 0.000 2.105 65 R HA -0.175 4.165 4.340 0.000 0.000 0.239 65 R C 1.735 178.014 176.300 -0.036 0.000 1.135 65 R CA 1.569 57.694 56.100 0.041 0.000 0.967 65 R CB -0.447 29.904 30.300 0.085 0.000 0.861 65 R HN 0.424 nan 8.270 nan 0.000 0.442 66 D N 0.169 120.565 120.400 -0.008 0.000 2.117 66 D HA -0.094 4.546 4.640 0.000 0.000 0.198 66 D C 2.007 178.286 176.300 -0.036 0.000 0.982 66 D CA 0.968 54.964 54.000 -0.008 0.000 0.828 66 D CB -0.128 40.688 40.800 0.028 0.000 0.967 66 D HN 0.012 nan 8.370 nan 0.000 0.464 67 V N 1.144 121.016 119.914 -0.070 0.000 2.427 67 V HA -0.179 3.941 4.120 0.000 0.000 0.248 67 V C 2.410 178.427 176.094 -0.129 0.000 1.051 67 V CA 0.857 63.101 62.300 -0.094 0.000 1.048 67 V CB -0.375 31.361 31.823 -0.145 0.000 0.666 67 V HN 0.127 nan 8.190 nan 0.000 0.456 68 L N 0.380 121.460 121.223 -0.238 0.000 2.046 68 L HA -0.154 4.186 4.340 0.000 0.000 0.208 68 L C 2.356 179.154 176.870 -0.119 0.000 1.077 68 L CA 1.970 56.665 54.840 -0.242 0.000 0.747 68 L CB -0.755 41.085 42.059 -0.365 0.000 0.896 68 L HN 0.218 nan 8.230 nan 0.000 0.432 69 K N -0.376 119.973 120.400 -0.085 0.000 2.097 69 K HA -0.100 4.220 4.320 0.000 0.000 0.205 69 K C 0.858 177.439 176.600 -0.031 0.000 1.050 69 K CA 0.765 57.025 56.287 -0.046 0.000 0.938 69 K CB -0.189 32.294 32.500 -0.029 0.000 0.718 69 K HN 0.504 nan 8.250 nan 0.000 0.442 73 A N 2.524 125.333 122.820 -0.019 0.000 1.917 73 A HA -0.212 4.108 4.320 0.000 0.000 0.219 73 A C 1.862 179.436 177.584 -0.016 0.000 1.182 73 A CA 1.843 53.872 52.037 -0.014 0.000 0.633 73 A CB -0.386 18.608 19.000 -0.009 0.000 0.819 73 A HN 0.220 nan 8.150 nan 0.000 0.448 74 K N -0.536 119.851 120.400 -0.020 0.000 2.103 74 K HA 0.068 4.388 4.320 0.000 0.000 0.204 74 K C 2.273 178.852 176.600 -0.035 0.000 1.052 74 K CA 0.917 57.186 56.287 -0.029 0.000 0.945 74 K CB -0.313 32.165 32.500 -0.037 0.000 0.722 74 K HN 0.424 nan 8.250 nan 0.000 0.443 75 A N 1.390 124.189 122.820 -0.034 0.000 1.972 75 A HA -0.116 4.204 4.320 0.000 0.000 0.219 75 A C 2.077 179.651 177.584 -0.017 0.000 1.169 75 A CA 1.514 53.534 52.037 -0.028 0.000 0.635 75 A CB -0.423 18.566 19.000 -0.019 0.000 0.810 75 A HN 0.142 nan 8.150 nan 0.000 0.446 76 S N -0.469 115.222 115.700 -0.014 0.000 2.603 76 S HA -0.037 4.433 4.470 0.000 0.000 0.229 76 S C 1.609 176.202 174.600 -0.011 0.000 0.972 76 S CA 1.298 59.493 58.200 -0.009 0.000 0.935 76 S CB -0.408 62.787 63.200 -0.008 0.000 0.769 76 S HN 0.879 nan 8.310 nan 0.000 0.536 77 T N -1.614 112.929 114.554 -0.018 0.000 3.092 77 T HA 0.323 4.673 4.350 0.000 0.000 0.258 77 T C 0.212 174.898 174.700 -0.023 0.000 1.031 77 T CA -0.263 61.826 62.100 -0.019 0.000 0.925 77 T CB 0.006 68.861 68.868 -0.022 0.000 1.036 77 T HN -0.029 nan 8.240 nan 0.000 0.544 78 V N 1.797 121.697 119.914 -0.024 0.000 2.472 78 V HA 0.497 4.617 4.120 0.000 0.000 0.290 78 V C -0.246 175.836 176.094 -0.019 0.000 1.037 78 V CA -0.934 61.348 62.300 -0.029 0.000 0.908 78 V CB 1.629 33.429 31.823 -0.038 0.000 0.985 78 V HN 0.307 nan 8.190 nan 0.000 0.454 79 K N 3.254 123.641 120.400 -0.022 0.000 2.323 79 K HA 0.831 5.151 4.320 0.000 0.000 0.259 79 K C -0.709 175.881 176.600 -0.018 0.000 0.947 79 K CA -0.435 55.844 56.287 -0.014 0.000 0.819 79 K CB 2.349 34.843 32.500 -0.011 0.000 1.109 79 K HN 0.799 nan 8.250 nan 0.000 0.429 80 A N 2.958 125.771 122.820 -0.012 0.000 2.393 80 A HA 0.481 4.801 4.320 0.000 0.000 0.306 80 A C -0.916 176.668 177.584 -0.000 0.000 1.050 80 A CA -0.926 51.102 52.037 -0.015 0.000 0.724 80 A CB 0.937 19.920 19.000 -0.028 0.000 1.248 80 A HN 0.805 nan 8.150 nan 0.000 0.424 81 K N 2.144 122.545 120.400 0.001 0.000 2.095 81 K HA 0.761 5.081 4.320 0.000 0.000 0.252 81 K C -0.990 175.616 176.600 0.011 0.000 0.977 81 K CA -0.612 55.679 56.287 0.006 0.000 0.900 81 K CB 1.103 33.602 32.500 -0.001 0.000 1.060 81 K HN 0.515 nan 8.250 nan 0.000 0.449 82 L N 2.576 123.803 121.223 0.005 0.000 2.417 82 L HA 0.248 4.588 4.340 0.000 0.000 0.268 82 L C -0.074 176.760 176.870 -0.061 0.000 1.158 82 L CA -0.731 54.102 54.840 -0.012 0.000 0.819 82 L CB 0.643 42.694 42.059 -0.014 0.000 1.112 82 L HN 0.527 nan 8.230 nan 0.000 0.458 83 L N 1.501 122.663 121.223 -0.102 0.000 2.375 83 L HA 0.374 4.714 4.340 0.000 0.000 0.268 83 L C 0.437 177.165 176.870 -0.236 0.000 1.058 83 L CA -0.410 54.347 54.840 -0.138 0.000 0.803 83 L CB 1.901 43.879 42.059 -0.135 0.000 1.212 83 L HN 0.696 nan 8.230 nan 0.000 0.451 84 S N 0.247 115.818 115.700 -0.215 0.000 2.632 84 S HA 0.223 4.693 4.470 0.000 0.000 0.271 84 S C 1.091 175.508 174.600 -0.305 0.000 1.260 84 S CA -0.903 57.145 58.200 -0.254 0.000 1.010 84 S CB 1.730 64.829 63.200 -0.168 0.000 0.965 84 S HN 0.332 nan 8.310 nan 0.000 0.534 85 V N 1.853 121.538 119.914 -0.383 0.000 2.278 85 V HA -0.230 3.890 4.120 0.000 0.000 0.251 85 V C 2.608 178.545 176.094 -0.262 0.000 1.062 85 V CA 2.557 64.614 62.300 -0.405 0.000 1.038 85 V CB -1.324 30.149 31.823 -0.584 0.000 0.646 85 V HN 0.904 nan 8.190 nan 0.000 0.447 86 E N 0.016 120.097 120.200 -0.200 0.000 2.058 86 E HA -0.217 4.133 4.350 0.000 0.000 0.194 86 E C 2.180 178.688 176.600 -0.153 0.000 0.997 86 E CA 1.635 57.947 56.400 -0.148 0.000 0.801 86 E CB -0.305 29.331 29.700 -0.108 0.000 0.746 86 E HN 0.705 nan 8.360 nan 0.000 0.450 87 E N 0.393 120.495 120.200 -0.164 0.000 2.038 87 E HA -0.216 4.134 4.350 0.000 0.000 0.195 87 E C 2.120 178.593 176.600 -0.212 0.000 1.000 87 E CA 1.103 57.398 56.400 -0.174 0.000 0.803 87 E CB -0.286 29.314 29.700 -0.168 0.000 0.750 87 E HN 0.290 nan 8.360 nan 0.000 0.448 88 A N 0.728 123.415 122.820 -0.221 0.000 2.032 88 A HA -0.229 4.091 4.320 0.000 0.000 0.221 88 A C 2.356 179.833 177.584 -0.178 0.000 1.165 88 A CA 1.340 53.246 52.037 -0.218 0.000 0.645 88 A CB -0.854 18.029 19.000 -0.194 0.000 0.807 88 A HN 0.374 nan 8.150 nan 0.000 0.453 89 C N -0.871 118.334 119.300 -0.159 0.000 2.500 89 C HA 0.002 4.462 4.460 0.000 0.000 0.279 89 C C 2.511 177.428 174.990 -0.122 0.000 1.288 89 C CA 1.103 60.048 59.018 -0.121 0.000 1.710 89 C CB -0.890 26.782 27.740 -0.115 0.000 2.052 89 C HN 0.614 nan 8.230 nan 0.000 0.488 90 K N 0.669 120.987 120.400 -0.136 0.000 2.442 90 K HA 0.012 4.332 4.320 0.000 0.000 0.198 90 K C 1.366 177.873 176.600 -0.156 0.000 1.042 90 K CA 0.776 56.985 56.287 -0.131 0.000 0.958 90 K CB -0.097 32.329 32.500 -0.124 0.000 0.766 90 K HN 0.535 nan 8.250 nan 0.000 0.474 91 L N 0.928 122.034 121.223 -0.195 0.000 2.616 91 L HA 0.037 4.377 4.340 0.000 0.000 0.229 91 L C 0.338 177.108 176.870 -0.166 0.000 1.110 91 L CA 0.022 54.722 54.840 -0.233 0.000 0.884 91 L CB 0.059 41.866 42.059 -0.421 0.000 1.115 91 L HN 0.132 nan 8.230 nan 0.000 0.481 92 T N -0.147 114.332 114.554 -0.125 0.000 2.851 92 T HA 0.235 4.585 4.350 0.000 0.000 0.298 92 T C -2.320 172.326 174.700 -0.090 0.000 0.977 92 T CA -1.623 60.428 62.100 -0.083 0.000 1.126 92 T CB 0.513 69.352 68.868 -0.048 0.000 0.916 92 T HN -0.054 nan 8.240 nan 0.000 0.529 93 P HA 0.066 nan 4.420 nan 0.000 0.265 93 P C -1.614 175.602 177.300 -0.139 0.000 1.187 93 P CA -1.308 61.730 63.100 -0.103 0.000 0.766 93 P CB 0.222 31.879 31.700 -0.071 0.000 0.820 94 P HA -0.164 nan 4.420 nan 0.000 0.217 94 P C 0.279 177.269 177.300 -0.517 0.000 1.148 94 P CA 1.841 64.698 63.100 -0.404 0.000 0.828 94 P CB -0.180 31.191 31.700 -0.550 0.000 0.783 95 H N -1.132 117.916 119.070 -0.038 0.000 2.502 95 H HA 0.319 4.875 4.556 0.000 0.000 0.268 95 H C 0.445 175.742 175.328 -0.052 0.000 1.177 95 H CA -0.483 55.544 56.048 -0.035 0.000 0.961 95 H CB -0.013 29.729 29.762 -0.033 0.000 1.737 95 H HN 0.031 nan 8.280 nan 0.000 0.569 96 S N 0.787 116.487 115.700 -0.001 0.000 2.617 96 S HA 0.440 4.910 4.470 0.000 0.000 0.259 96 S C 0.811 175.385 174.600 -0.044 0.000 1.301 96 S CA -0.565 57.611 58.200 -0.040 0.000 0.984 96 S CB 0.838 64.012 63.200 -0.043 0.000 0.954 96 S HN 0.560 nan 8.310 nan 0.000 0.572 97 A N 1.744 124.497 122.820 -0.111 0.000 2.477 97 A HA 0.306 4.626 4.320 0.000 0.000 0.246 97 A C 0.546 178.116 177.584 -0.024 0.000 1.078 97 A CA -0.490 51.496 52.037 -0.086 0.000 0.770 97 A CB -0.016 18.869 19.000 -0.192 0.000 1.011 97 A HN 0.611 nan 8.150 nan 0.000 0.494 98 K N 1.374 121.768 120.400 -0.011 0.000 2.285 98 K HA 0.121 4.441 4.320 0.000 0.000 0.255 98 K C 0.513 177.069 176.600 -0.073 0.000 1.000 98 K CA 0.100 56.361 56.287 -0.042 0.000 0.887 98 K CB 0.106 32.586 32.500 -0.033 0.000 0.997 98 K HN 0.585 nan 8.250 nan 0.000 0.510 99 S N -0.119 115.442 115.700 -0.231 0.000 2.578 99 S HA 0.155 4.625 4.470 0.000 0.000 0.283 99 S C 0.437 174.929 174.600 -0.180 0.000 1.195 99 S CA -0.714 57.341 58.200 -0.242 0.000 1.050 99 S CB 0.653 63.437 63.200 -0.692 0.000 1.012 99 S HN 0.416 nan 8.310 nan 0.000 0.511 100 K N 2.378 122.730 120.400 -0.079 0.000 2.611 100 K HA 0.059 4.379 4.320 0.000 0.000 0.193 100 K C -0.533 175.715 176.600 -0.586 0.000 1.026 100 K CA 0.696 56.806 56.287 -0.294 0.000 1.063 100 K CB -0.164 32.126 32.500 -0.350 0.000 0.839 100 K HN 0.531 nan 8.250 nan 0.000 0.505 101 F N -0.195 119.581 119.950 -0.291 0.000 2.791 101 F HA 0.267 4.794 4.527 0.000 0.000 0.308 101 F C 1.086 176.792 175.800 -0.158 0.000 1.138 101 F CA -0.599 57.239 58.000 -0.270 0.000 1.294 101 F CB 1.101 39.786 39.000 -0.526 0.000 0.975 101 F HN 0.084 nan 8.300 nan 0.000 0.512 102 G N 0.439 109.213 108.800 -0.042 0.000 2.131 102 G HA2 -0.271 3.689 3.960 0.000 0.000 0.223 102 G HA3 -0.271 3.689 3.960 0.000 0.000 0.223 102 G C -0.340 174.654 174.900 0.156 0.000 0.990 102 G CA 0.132 45.266 45.100 0.056 0.000 0.671 102 G HN 0.542 nan 8.290 nan 0.000 0.521 103 Y N -2.319 117.994 120.300 0.022 0.000 2.609 103 Y HA 0.774 5.324 4.550 0.000 0.000 0.336 103 Y C 0.361 176.282 175.900 0.034 0.000 1.129 103 Y CA -1.015 57.101 58.100 0.026 0.000 1.040 103 Y CB 0.675 39.151 38.460 0.027 0.000 1.310 103 Y HN 0.665 nan 8.280 nan 0.000 0.460 104 G N 0.041 108.954 108.800 0.188 0.000 3.175 104 G HA2 0.550 4.510 3.960 0.000 0.000 0.255 104 G HA3 0.550 4.510 3.960 0.000 0.000 0.255 104 G C 0.247 175.233 174.900 0.142 0.000 1.352 104 G CA -0.733 44.425 45.100 0.097 0.000 1.037 104 G HN 1.154 nan 8.290 nan 0.000 0.556 105 A N -0.210 122.650 122.820 0.066 0.000 1.877 105 A HA -0.011 4.309 4.320 0.000 0.000 0.216 105 A C 2.355 179.948 177.584 0.014 0.000 1.186 105 A CA 2.002 54.058 52.037 0.032 0.000 0.620 105 A CB -0.462 18.523 19.000 -0.025 0.000 0.822 105 A HN 0.439 nan 8.150 nan 0.000 0.443 106 K N 0.480 120.885 120.400 0.008 0.000 2.044 106 K HA -0.179 4.141 4.320 0.000 0.000 0.210 106 K C 1.520 178.130 176.600 0.015 0.000 1.049 106 K CA 1.576 57.860 56.287 -0.004 0.000 0.927 106 K CB -0.918 31.587 32.500 0.008 0.000 0.713 106 K HN 0.536 nan 8.250 nan 0.000 0.443 107 D N 0.917 121.351 120.400 0.055 0.000 2.116 107 D HA -0.137 4.503 4.640 0.000 0.000 0.193 107 D C 2.142 178.457 176.300 0.025 0.000 0.998 107 D CA 1.127 55.163 54.000 0.060 0.000 0.836 107 D CB -0.204 40.681 40.800 0.140 0.000 0.951 107 D HN -0.059 nan 8.370 nan 0.000 0.449 108 V N 1.775 121.725 119.914 0.059 0.000 2.261 108 V HA -0.225 3.895 4.120 0.000 0.000 0.246 108 V C 2.487 178.562 176.094 -0.031 0.000 1.047 108 V CA 1.528 63.834 62.300 0.010 0.000 1.015 108 V CB -0.400 31.460 31.823 0.061 0.000 0.642 108 V HN 0.165 nan 8.190 nan 0.000 0.446 109 R N 0.683 121.164 120.500 -0.031 0.000 2.200 109 R HA -0.126 4.214 4.340 0.000 0.000 0.234 109 R C 1.475 177.745 176.300 -0.052 0.000 1.127 109 R CA 1.281 57.348 56.100 -0.055 0.000 0.989 109 R CB -0.518 29.743 30.300 -0.066 0.000 0.869 109 R HN 0.537 nan 8.270 nan 0.000 0.459 110 N N 0.729 119.406 118.700 -0.038 0.000 2.336 110 N HA 0.104 4.844 4.740 0.000 0.000 0.189 110 N C 0.307 175.791 175.510 -0.042 0.000 1.113 110 N CA 0.072 53.101 53.050 -0.036 0.000 0.858 110 N CB 0.316 38.790 38.487 -0.022 0.000 0.970 110 N HN 0.132 nan 8.380 nan 0.000 0.471 111 L N 0.999 122.189 121.223 -0.055 0.000 3.634 111 L HA -0.224 4.116 4.340 0.000 0.000 0.423 111 L C 0.220 177.056 176.870 -0.056 0.000 1.253 111 L CA -0.014 54.788 54.840 -0.064 0.000 0.885 111 L CB -2.460 39.565 42.059 -0.057 0.000 1.789 111 L HN 0.164 nan 8.230 nan 0.000 0.904 112 S N -2.270 113.394 115.700 -0.059 0.000 2.579 112 S HA 0.332 4.802 4.470 0.000 0.000 0.275 112 S C 1.382 175.942 174.600 -0.067 0.000 1.345 112 S CA -0.064 58.107 58.200 -0.048 0.000 1.031 112 S CB 1.844 65.024 63.200 -0.032 0.000 0.892 112 S HN 0.276 nan 8.310 nan 0.000 0.529 113 S N 1.780 117.455 115.700 -0.042 0.000 2.359 113 S HA -0.169 4.301 4.470 0.000 0.000 0.223 113 S C 1.838 176.405 174.600 -0.055 0.000 1.039 113 S CA 1.558 59.737 58.200 -0.034 0.000 1.042 113 S CB -0.576 62.615 63.200 -0.014 0.000 0.915 113 S HN 0.809 nan 8.310 nan 0.000 0.439 114 K N 0.957 121.324 120.400 -0.056 0.000 2.020 114 K HA -0.187 4.133 4.320 0.000 0.000 0.212 114 K C 2.322 178.760 176.600 -0.271 0.000 1.050 114 K CA 1.451 57.697 56.287 -0.068 0.000 0.929 114 K CB -0.384 32.123 32.500 0.013 0.000 0.714 114 K HN 0.337 nan 8.250 nan 0.000 0.443 115 A N 0.510 123.035 122.820 -0.492 0.000 1.832 115 A HA -0.120 4.200 4.320 0.000 0.000 0.214 115 A C 2.265 179.584 177.584 -0.440 0.000 1.200 115 A CA 1.699 53.162 52.037 -0.957 0.000 0.610 115 A CB -0.895 17.689 19.000 -0.694 0.000 0.842 115 A HN 0.149 nan 8.150 nan 0.000 0.444 116 V N 1.251 121.025 119.914 -0.234 0.000 2.277 116 V HA -0.360 3.760 4.120 0.000 0.000 0.253 116 V C 2.439 178.529 176.094 -0.006 0.000 1.067 116 V CA 2.430 64.662 62.300 -0.115 0.000 1.047 116 V CB -1.167 30.629 31.823 -0.044 0.000 0.649 116 V HN 0.567 nan 8.190 nan 0.000 0.447 117 N N -0.792 117.914 118.700 0.010 0.000 2.025 117 N HA -0.196 4.544 4.740 0.000 0.000 0.194 117 N C 1.895 177.454 175.510 0.080 0.000 1.044 117 N CA 1.887 54.981 53.050 0.073 0.000 0.851 117 N CB -0.716 37.797 38.487 0.044 0.000 1.036 117 N HN 0.673 nan 8.380 nan 0.000 0.422 118 H N 1.195 120.226 119.070 -0.064 0.000 2.289 118 H HA -0.115 4.441 4.556 0.000 0.000 0.296 118 H C 1.876 177.191 175.328 -0.022 0.000 1.091 118 H CA 1.617 57.644 56.048 -0.035 0.000 1.274 118 H CB 0.017 29.791 29.762 0.021 0.000 1.364 118 H HN 0.056 nan 8.280 nan 0.000 0.490 119 I N 0.882 121.391 120.570 -0.102 0.000 2.087 119 I HA -0.356 3.814 4.170 0.000 0.000 0.240 119 I C 2.534 178.596 176.117 -0.092 0.000 1.054 119 I CA 1.513 62.736 61.300 -0.129 0.000 1.311 119 I CB -1.733 36.168 38.000 -0.165 0.000 1.024 119 I HN 0.449 nan 8.210 nan 0.000 0.402 120 H N 1.384 120.423 119.070 -0.053 0.000 2.357 120 H HA -0.156 4.400 4.556 0.000 0.000 0.296 120 H C 2.550 177.904 175.328 0.045 0.000 1.108 120 H CA 2.314 58.365 56.048 0.005 0.000 1.273 120 H CB -0.160 29.588 29.762 -0.023 0.000 1.367 120 H HN 0.490 nan 8.280 nan 0.000 0.498 121 S N -0.143 115.605 115.700 0.081 0.000 2.395 121 S HA -0.056 4.414 4.470 0.000 0.000 0.225 121 S C 2.416 176.978 174.600 -0.064 0.000 1.027 121 S CA 0.971 59.173 58.200 0.003 0.000 0.965 121 S CB -0.750 62.423 63.200 -0.044 0.000 0.812 121 S HN 0.110 nan 8.310 nan 0.000 0.482 122 V N 1.023 120.832 119.914 -0.175 0.000 2.490 122 V HA -0.136 3.984 4.120 0.000 0.000 0.250 122 V C 2.180 178.255 176.094 -0.031 0.000 1.061 122 V CA 1.798 63.985 62.300 -0.189 0.000 1.064 122 V CB -0.933 30.723 31.823 -0.279 0.000 0.670 122 V HN 0.736 nan 8.190 nan 0.000 0.461 123 W N 1.229 122.452 121.300 -0.128 0.000 2.443 123 W HA -0.131 4.529 4.660 0.000 0.000 0.296 123 W C 2.397 178.885 176.519 -0.051 0.000 1.202 123 W CA 1.725 59.021 57.345 -0.082 0.000 1.312 123 W CB -0.052 29.360 29.460 -0.080 0.000 1.120 123 W HN 0.229 nan 8.180 nan 0.000 0.536 124 K N 0.718 121.154 120.400 0.060 0.000 2.209 124 K HA -0.243 4.077 4.320 0.000 0.000 0.204 124 K C 1.647 178.169 176.600 -0.130 0.000 1.048 124 K CA 2.125 58.394 56.287 -0.029 0.000 0.940 124 K CB -0.408 32.125 32.500 0.056 0.000 0.729 124 K HN 0.018 nan 8.250 nan 0.000 0.451 125 D N 0.048 120.373 120.400 -0.124 0.000 2.123 125 D HA -0.097 4.543 4.640 0.000 0.000 0.200 125 D C 1.882 178.074 176.300 -0.180 0.000 0.976 125 D CA 0.758 54.683 54.000 -0.126 0.000 0.831 125 D CB 0.123 40.862 40.800 -0.102 0.000 0.974 125 D HN 0.158 nan 8.370 nan 0.000 0.469 126 L N 0.109 121.178 121.223 -0.257 0.000 2.012 126 L HA -0.183 4.157 4.340 0.000 0.000 0.210 126 L C 2.538 179.210 176.870 -0.331 0.000 1.073 126 L CA 0.900 55.555 54.840 -0.307 0.000 0.748 126 L CB -0.448 41.357 42.059 -0.423 0.000 0.891 126 L HN 0.236 nan 8.230 nan 0.000 0.431 127 L N -0.709 120.252 121.223 -0.436 0.000 2.046 127 L HA -0.239 4.101 4.340 0.000 0.000 0.208 127 L C 2.463 179.216 176.870 -0.195 0.000 1.077 127 L CA 1.490 56.124 54.840 -0.342 0.000 0.747 127 L CB -0.476 41.364 42.059 -0.365 0.000 0.896 127 L HN 0.312 nan 8.230 nan 0.000 0.432 128 E N -0.849 119.254 120.200 -0.161 0.000 2.076 128 E HA -0.122 4.228 4.350 0.000 0.000 0.190 128 E C 0.496 177.042 176.600 -0.089 0.000 0.979 128 E CA 0.479 56.818 56.400 -0.102 0.000 0.807 128 E CB 0.230 29.883 29.700 -0.078 0.000 0.761 128 E HN 0.219 nan 8.360 nan 0.000 0.454 129 D N 0.030 120.370 120.400 -0.099 0.000 2.303 129 D HA 0.040 4.680 4.640 0.000 0.000 0.236 129 D C -0.305 175.938 176.300 -0.095 0.000 1.068 129 D CA -0.182 53.770 54.000 -0.080 0.000 0.830 129 D CB 1.341 42.101 40.800 -0.067 0.000 1.109 129 D HN -0.016 nan 8.370 nan 0.000 0.496 130 T N 0.734 115.241 114.554 -0.080 0.000 3.266 130 T HA 0.277 4.627 4.350 0.000 0.000 0.278 130 T C 0.959 175.621 174.700 -0.064 0.000 1.010 130 T CA 0.006 62.056 62.100 -0.084 0.000 0.909 130 T CB -0.312 68.509 68.868 -0.079 0.000 1.122 130 T HN 0.190 nan 8.240 nan 0.000 0.536 131 V N -2.981 116.901 119.914 -0.053 0.000 3.161 131 V HA 0.309 4.429 4.120 0.000 0.000 0.228 131 V C 0.798 176.874 176.094 -0.029 0.000 1.415 131 V CA -0.187 62.090 62.300 -0.038 0.000 1.285 131 V CB -0.657 31.148 31.823 -0.029 0.000 1.100 131 V HN 0.336 nan 8.190 nan 0.000 0.478 132 T N 4.724 119.261 114.554 -0.028 0.000 2.778 132 T HA 0.182 4.532 4.350 0.000 0.000 0.282 132 T C -2.404 172.288 174.700 -0.014 0.000 0.983 132 T CA 0.179 62.270 62.100 -0.015 0.000 1.193 132 T CB 0.222 69.081 68.868 -0.014 0.000 0.938 132 T HN 0.313 nan 8.240 nan 0.000 0.523 133 P HA 0.135 nan 4.420 nan 0.000 0.263 133 P C 0.038 177.334 177.300 -0.006 0.000 1.195 133 P CA -0.064 63.040 63.100 0.007 0.000 0.762 133 P CB 0.249 31.988 31.700 0.066 0.000 0.799 134 I N 2.651 123.202 120.570 -0.032 0.000 2.575 134 I HA 0.082 4.252 4.170 0.000 0.000 0.285 134 I C 1.117 177.224 176.117 -0.017 0.000 1.085 134 I CA -0.008 61.278 61.300 -0.023 0.000 1.403 134 I CB 0.374 38.347 38.000 -0.044 0.000 1.409 134 I HN 0.267 nan 8.210 nan 0.000 0.557 135 D N 4.260 124.666 120.400 0.010 0.000 2.345 135 D HA 0.207 4.847 4.640 0.000 0.000 0.247 135 D C -0.426 175.863 176.300 -0.018 0.000 1.108 135 D CA 0.218 54.219 54.000 0.001 0.000 0.894 135 D CB 1.211 42.030 40.800 0.031 0.000 1.203 135 D HN 0.640 nan 8.370 nan 0.000 0.430 136 T N -0.863 113.649 114.554 -0.069 0.000 2.903 136 T HA 0.495 4.845 4.350 0.000 0.000 0.299 136 T C -0.151 174.420 174.700 -0.216 0.000 1.093 136 T CA -0.932 61.089 62.100 -0.132 0.000 1.002 136 T CB 1.812 70.618 68.868 -0.103 0.000 1.127 136 T HN 0.257 nan 8.240 nan 0.000 0.488 137 T N 1.501 115.781 114.554 -0.457 0.000 2.895 137 T HA 0.701 5.051 4.350 0.000 0.000 0.283 137 T C -0.328 174.095 174.700 -0.463 0.000 1.014 137 T CA -0.914 60.906 62.100 -0.467 0.000 1.037 137 T CB 0.913 69.443 68.868 -0.564 0.000 1.006 137 T HN 0.812 nan 8.240 nan 0.000 0.468 141 K N 1.531 121.981 120.400 0.084 0.000 2.382 141 K HA 0.181 4.501 4.320 0.000 0.000 0.275 141 K C -0.265 176.359 176.600 0.039 0.000 1.009 141 K CA 0.114 56.438 56.287 0.062 0.000 0.970 141 K CB 0.243 32.785 32.500 0.070 0.000 0.934 141 K HN 0.757 nan 8.250 nan 0.000 0.479 142 N N 3.767 122.460 118.700 -0.013 0.000 2.546 142 N HA 0.110 4.851 4.740 0.000 0.000 0.238 142 N C -1.391 174.002 175.510 -0.195 0.000 0.984 142 N CA -0.423 52.588 53.050 -0.065 0.000 0.935 142 N CB 1.073 39.523 38.487 -0.061 0.000 1.122 142 N HN 0.467 nan 8.380 nan 0.000 0.510 143 E N 1.083 121.130 120.200 -0.256 0.000 2.288 143 E HA 0.371 4.721 4.350 0.000 0.000 0.268 143 E C -0.756 175.245 176.600 -0.999 0.000 0.885 143 E CA -0.940 55.115 56.400 -0.575 0.000 0.767 143 E CB 2.626 32.023 29.700 -0.505 0.000 1.220 143 E HN 0.083 nan 8.360 nan 0.000 0.427 144 V N 3.161 122.395 119.914 -1.133 0.000 2.546 144 V HA 0.394 4.514 4.120 0.000 0.000 0.284 144 V C -0.604 174.718 176.094 -1.287 0.000 1.050 144 V CA 0.172 61.820 62.300 -1.087 0.000 0.981 144 V CB -0.132 31.181 31.823 -0.850 0.000 0.990 144 V HN 0.528 nan 8.190 nan 0.000 0.474 145 F N 2.388 122.002 119.950 -0.559 0.000 2.726 145 F HA 0.628 5.155 4.527 0.000 0.000 0.324 145 F C -0.083 175.493 175.800 -0.375 0.000 1.140 145 F CA -0.791 56.930 58.000 -0.464 0.000 0.964 145 F CB 1.518 40.218 39.000 -0.500 0.000 1.399 145 F HN 0.533 nan 8.300 nan 0.000 0.491 146 C N 2.099 121.467 119.300 0.113 0.000 2.417 146 C HA 0.828 5.288 4.460 0.000 0.000 0.324 146 C C -0.156 175.012 174.990 0.297 0.000 1.240 146 C CA -0.536 58.589 59.018 0.179 0.000 1.632 146 C CB 0.243 28.052 27.740 0.115 0.000 2.241 146 C HN 0.603 nan 8.230 nan 0.000 0.499 147 V N 5.621 125.756 119.914 0.370 0.000 3.178 147 V HA 0.217 4.337 4.120 0.000 0.000 0.306 147 V C 0.064 176.247 176.094 0.148 0.000 1.107 147 V CA 0.555 63.024 62.300 0.282 0.000 1.195 147 V CB 0.362 32.285 31.823 0.167 0.000 0.993 147 V HN 0.957 nan 8.190 nan 0.000 0.493 148 Q N 2.570 122.425 119.800 0.092 0.000 2.795 148 Q HA 0.227 4.567 4.340 0.000 0.000 0.220 148 Q C -2.320 173.691 176.000 0.018 0.000 0.795 148 Q CA -0.868 54.962 55.803 0.045 0.000 0.875 148 Q CB 2.304 31.062 28.738 0.033 0.000 1.467 148 Q HN 0.570 nan 8.270 nan 0.000 0.449 149 P HA -0.104 nan 4.420 nan 0.000 0.249 149 P C 0.198 177.494 177.300 -0.006 0.000 1.241 149 P CA 0.461 63.559 63.100 -0.004 0.000 0.781 149 P CB 0.554 32.251 31.700 -0.005 0.000 1.088 150 E N 0.470 120.667 120.200 -0.004 0.000 2.160 150 E HA -0.142 4.208 4.350 0.000 0.000 0.195 150 E C 1.081 177.674 176.600 -0.013 0.000 0.991 150 E CA 1.245 57.640 56.400 -0.008 0.000 0.810 150 E CB -0.051 29.643 29.700 -0.010 0.000 0.742 150 E HN 0.448 nan 8.360 nan 0.000 0.466 151 K N -0.821 119.570 120.400 -0.015 0.000 2.047 151 K HA 0.469 4.789 4.320 0.000 0.000 0.244 151 K C -0.320 176.268 176.600 -0.021 0.000 1.048 151 K CA -0.254 56.021 56.287 -0.020 0.000 0.871 151 K CB 1.529 34.014 32.500 -0.025 0.000 1.445 151 K HN -0.016 nan 8.250 nan 0.000 0.514 152 G N 0.733 109.518 108.800 -0.025 0.000 2.563 152 G HA2 0.277 4.237 3.960 0.000 0.000 0.295 152 G HA3 0.277 4.237 3.960 0.000 0.000 0.295 152 G C 0.420 175.300 174.900 -0.032 0.000 0.874 152 G CA 0.232 45.315 45.100 -0.028 0.000 1.642 152 G HN 0.680 nan 8.290 nan 0.000 0.483 153 G N 1.553 110.335 108.800 -0.030 0.000 3.014 153 G HA2 0.145 4.105 3.960 0.000 0.000 0.239 153 G HA3 0.145 4.105 3.960 0.000 0.000 0.239 153 G C 0.567 175.431 174.900 -0.061 0.000 1.249 153 G CA -0.264 44.817 45.100 -0.031 0.000 0.867 153 G HN 0.987 nan 8.290 nan 0.000 0.607 154 R N -0.920 119.535 120.500 -0.075 0.000 1.532 154 R HA -0.153 4.187 4.340 0.000 0.000 0.381 154 R C 0.125 176.408 176.300 -0.028 0.000 1.305 154 R CA 1.317 57.310 56.100 -0.179 0.000 1.279 154 R CB -0.499 29.541 30.300 -0.433 0.000 3.596 154 R HN 0.861 nan 8.270 nan 0.000 0.477 155 K N 4.324 124.793 120.400 0.115 0.000 2.211 155 K HA 0.433 4.753 4.320 0.000 0.000 0.275 155 K C -2.236 174.417 176.600 0.088 0.000 1.024 155 K CA -1.819 54.479 56.287 0.018 0.000 0.887 155 K CB 1.677 34.073 32.500 -0.173 0.000 1.084 155 K HN 0.165 nan 8.250 nan 0.000 0.463 156 P HA -0.052 nan 4.420 nan 0.000 0.264 156 P C -0.169 177.180 177.300 0.081 0.000 1.193 156 P CA -0.060 63.069 63.100 0.048 0.000 0.763 156 P CB 0.656 32.357 31.700 0.002 0.000 0.810 157 A N 5.050 127.936 122.820 0.110 0.000 2.609 157 A HA -0.087 4.233 4.320 0.000 0.000 0.232 157 A C 0.702 178.342 177.584 0.092 0.000 1.041 157 A CA 0.328 52.440 52.037 0.125 0.000 0.753 157 A CB -0.386 18.672 19.000 0.096 0.000 0.966 157 A HN 0.535 nan 8.150 nan 0.000 0.510 158 R N 0.627 121.197 120.500 0.117 0.000 2.594 158 R HA 0.398 4.738 4.340 0.000 0.000 0.272 158 R C -0.617 175.741 176.300 0.097 0.000 1.074 158 R CA -0.131 56.032 56.100 0.104 0.000 1.105 158 R CB 0.403 30.779 30.300 0.126 0.000 1.008 158 R HN 0.668 nan 8.270 nan 0.000 0.472 159 L N 5.079 126.360 121.223 0.098 0.000 2.295 159 L HA 0.492 4.832 4.340 0.000 0.000 0.285 159 L C -0.054 176.912 176.870 0.159 0.000 1.035 159 L CA -0.690 54.218 54.840 0.112 0.000 0.806 159 L CB 1.196 43.306 42.059 0.085 0.000 1.214 159 L HN 0.560 nan 8.230 nan 0.000 0.426 160 I N 1.185 121.866 120.570 0.185 0.000 2.436 160 I HA 0.635 4.805 4.170 0.000 0.000 0.289 160 I C -0.789 175.495 176.117 0.278 0.000 1.010 160 I CA -0.860 60.581 61.300 0.235 0.000 1.098 160 I CB 1.959 40.106 38.000 0.246 0.000 1.266 160 I HN 0.143 nan 8.210 nan 0.000 0.434 161 V N 7.045 127.113 119.914 0.256 0.000 2.448 161 V HA 0.597 4.717 4.120 0.000 0.000 0.295 161 V C -0.518 175.722 176.094 0.243 0.000 1.025 161 V CA -0.409 61.990 62.300 0.164 0.000 0.859 161 V CB 1.251 33.153 31.823 0.132 0.000 0.988 161 V HN 0.707 nan 8.190 nan 0.000 0.431 162 F N 4.569 124.571 119.950 0.086 0.000 2.591 162 F HA 0.698 5.225 4.527 0.000 0.000 0.309 162 F C -2.237 173.610 175.800 0.078 0.000 1.098 162 F CA -2.420 55.630 58.000 0.083 0.000 0.937 162 F CB 1.729 40.775 39.000 0.077 0.000 1.250 162 F HN 0.300 nan 8.300 nan 0.000 0.447 163 P HA -0.053 nan 4.420 nan 0.000 0.222 163 P C -0.595 176.822 177.300 0.194 0.000 1.153 163 P CA 1.347 64.537 63.100 0.151 0.000 0.798 163 P CB 0.378 32.167 31.700 0.149 0.000 0.796 164 D N -2.040 118.554 120.400 0.324 0.000 10.327 164 D HA -0.105 4.535 4.640 0.000 0.000 0.281 164 D C 0.650 177.087 176.300 0.229 0.000 2.922 164 D CA -0.196 53.978 54.000 0.290 0.000 2.796 164 D CB -0.517 40.441 40.800 0.263 0.000 1.091 164 D HN -0.114 nan 8.370 nan 0.000 0.820 165 L N 3.181 124.512 121.223 0.181 0.000 2.017 165 L HA -0.289 4.051 4.340 0.000 0.000 0.234 165 L C 2.569 179.571 176.870 0.221 0.000 1.097 165 L CA 2.871 57.803 54.840 0.154 0.000 0.816 165 L CB -0.986 41.113 42.059 0.068 0.000 0.914 165 L HN 0.745 nan 8.230 nan 0.000 0.444 166 G N -0.936 108.051 108.800 0.312 0.000 2.672 166 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 166 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 166 G C 1.461 176.455 174.900 0.157 0.000 1.238 166 G CA 1.615 46.917 45.100 0.337 0.000 0.791 166 G HN 0.333 nan 8.290 nan 0.000 0.606 167 V N 0.769 120.758 119.914 0.124 0.000 2.252 167 V HA -0.255 3.865 4.120 0.000 0.000 0.249 167 V C 2.897 179.065 176.094 0.122 0.000 1.056 167 V CA 2.416 64.773 62.300 0.094 0.000 1.022 167 V CB -0.636 31.237 31.823 0.083 0.000 0.641 167 V HN 0.351 nan 8.190 nan 0.000 0.445 168 R N -0.503 120.083 120.500 0.143 0.000 2.133 168 R HA -0.181 4.159 4.340 0.000 0.000 0.247 168 R C 2.138 178.505 176.300 0.110 0.000 1.151 168 R CA 1.761 57.943 56.100 0.137 0.000 0.971 168 R CB -0.502 29.878 30.300 0.134 0.000 0.866 168 R HN 0.468 nan 8.270 nan 0.000 0.447 169 V N -0.512 119.463 119.914 0.100 0.000 2.591 169 V HA -0.232 3.888 4.120 0.000 0.000 0.249 169 V C 2.315 178.440 176.094 0.051 0.000 1.053 169 V CA 1.296 63.628 62.300 0.052 0.000 1.068 169 V CB -0.247 31.597 31.823 0.036 0.000 0.689 169 V HN 0.466 nan 8.190 nan 0.000 0.462 170 C N 0.142 119.507 119.300 0.109 0.000 2.422 170 C HA -0.127 4.333 4.460 0.000 0.000 0.279 170 C C 2.618 177.756 174.990 0.246 0.000 1.305 170 C CA 0.755 59.906 59.018 0.221 0.000 1.757 170 C CB -0.976 26.948 27.740 0.306 0.000 1.962 170 C HN 0.625 nan 8.230 nan 0.000 0.499 171 E N 0.844 121.152 120.200 0.179 0.000 2.058 171 E HA -0.143 4.207 4.350 0.000 0.000 0.194 171 E C 1.080 177.775 176.600 0.157 0.000 0.997 171 E CA 0.796 57.308 56.400 0.187 0.000 0.801 171 E CB -0.070 29.748 29.700 0.195 0.000 0.746 171 E HN 0.648 nan 8.360 nan 0.000 0.450 175 L N -1.153 120.110 121.223 0.066 0.000 2.920 175 L HA 0.272 4.612 4.340 0.000 0.000 0.257 175 L C 1.777 178.612 176.870 -0.059 0.000 1.150 175 L CA 0.315 55.124 54.840 -0.051 0.000 0.959 175 L CB -0.001 41.986 42.059 -0.119 0.000 1.321 175 L HN 0.468 nan 8.230 nan 0.000 0.555 176 Y N 1.861 122.121 120.300 -0.067 0.000 2.040 176 Y HA -0.388 4.162 4.550 0.000 0.000 0.275 176 Y C 2.255 178.106 175.900 -0.081 0.000 1.171 176 Y CA 2.406 60.462 58.100 -0.073 0.000 1.123 176 Y CB -0.040 38.382 38.460 -0.064 0.000 0.963 176 Y HN 0.229 nan 8.280 nan 0.000 0.493 177 D N -0.960 119.427 120.400 -0.022 0.000 2.263 177 D HA -0.135 4.505 4.640 0.000 0.000 0.208 177 D C 2.026 178.230 176.300 -0.160 0.000 0.971 177 D CA 1.088 55.036 54.000 -0.087 0.000 0.867 177 D CB -0.066 40.742 40.800 0.014 0.000 0.929 177 D HN 0.289 nan 8.370 nan 0.000 0.492 178 V N -0.646 119.165 119.914 -0.172 0.000 2.300 178 V HA -0.129 3.991 4.120 0.000 0.000 0.241 178 V C 2.550 178.498 176.094 -0.243 0.000 1.034 178 V CA 0.833 63.020 62.300 -0.190 0.000 1.021 178 V CB -0.320 31.365 31.823 -0.231 0.000 0.662 178 V HN 0.058 nan 8.190 nan 0.000 0.458 179 V N 0.525 120.260 119.914 -0.299 0.000 2.527 179 V HA -0.275 3.845 4.120 0.000 0.000 0.255 179 V C 2.387 178.314 176.094 -0.279 0.000 1.081 179 V CA 2.267 64.397 62.300 -0.283 0.000 1.092 179 V CB -0.694 30.963 31.823 -0.277 0.000 0.673 179 V HN 0.551 nan 8.190 nan 0.000 0.470 180 S N -0.416 115.081 115.700 -0.338 0.000 2.310 180 S HA -0.136 4.334 4.470 0.000 0.000 0.201 180 S C 2.054 176.525 174.600 -0.216 0.000 1.032 180 S CA 1.610 59.634 58.200 -0.294 0.000 0.993 180 S CB -0.642 62.340 63.200 -0.363 0.000 0.970 180 S HN 0.621 nan 8.310 nan 0.000 0.446 181 T N 4.152 118.592 114.554 -0.191 0.000 2.607 181 T HA -0.102 4.248 4.350 0.000 0.000 0.267 181 T C 1.821 176.401 174.700 -0.200 0.000 1.049 181 T CA 1.224 63.226 62.100 -0.162 0.000 1.162 181 T CB -0.798 67.998 68.868 -0.120 0.000 0.863 181 T HN 0.130 nan 8.240 nan 0.000 0.424 182 L N 1.980 123.094 121.223 -0.182 0.000 2.010 182 L HA -0.161 4.179 4.340 0.000 0.000 0.219 182 L C -0.708 175.998 176.870 -0.273 0.000 1.077 182 L CA 2.583 57.321 54.840 -0.170 0.000 0.773 182 L CB -1.900 40.104 42.059 -0.092 0.000 0.892 182 L HN 0.205 nan 8.230 nan 0.000 0.436 183 P HA -0.246 nan 4.420 nan 0.000 0.215 183 P C 1.573 178.380 177.300 -0.822 0.000 1.163 183 P CA 1.716 64.399 63.100 -0.694 0.000 0.894 183 P CB -0.150 30.893 31.700 -1.095 0.000 0.791 184 Q N -0.541 118.750 119.800 -0.849 0.000 2.226 184 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 184 Q C 1.834 177.682 176.000 -0.252 0.000 0.975 184 Q CA 1.013 56.558 55.803 -0.429 0.000 0.866 184 Q CB -0.307 28.327 28.738 -0.174 0.000 0.915 184 Q HN 0.040 nan 8.270 nan 0.000 0.440 185 V N -0.162 119.612 119.914 -0.233 0.000 2.453 185 V HA -0.099 4.021 4.120 0.000 0.000 0.247 185 V C 1.333 177.337 176.094 -0.151 0.000 1.048 185 V CA 0.614 62.821 62.300 -0.154 0.000 1.049 185 V CB 0.201 31.951 31.823 -0.121 0.000 0.672 185 V HN 0.108 nan 8.190 nan 0.000 0.457 189 S N 0.368 116.018 115.700 -0.084 0.000 2.500 189 S HA -0.014 4.456 4.470 0.000 0.000 0.239 189 S C 2.020 176.477 174.600 -0.237 0.000 0.989 189 S CA 2.180 60.253 58.200 -0.211 0.000 0.951 189 S CB -0.189 62.876 63.200 -0.224 0.000 0.759 189 S HN 0.456 nan 8.310 nan 0.000 0.523 190 S N 0.247 115.929 115.700 -0.029 0.000 2.481 190 S HA 0.077 4.547 4.470 0.000 0.000 0.231 190 S C 0.316 174.947 174.600 0.051 0.000 0.996 190 S CA 0.056 58.313 58.200 0.095 0.000 0.942 190 S CB -0.446 62.899 63.200 0.242 0.000 0.768 190 S HN 0.717 nan 8.310 nan 0.000 0.520 191 Y N 3.262 123.442 120.300 -0.200 0.000 2.624 191 Y HA 0.417 4.967 4.550 0.000 0.000 0.354 191 Y C 1.295 177.018 175.900 -0.296 0.000 1.051 191 Y CA -1.496 56.475 58.100 -0.215 0.000 1.377 191 Y CB -0.260 38.067 38.460 -0.221 0.000 1.168 191 Y HN 0.067 nan 8.280 nan 0.000 0.525 192 G N 4.506 113.000 108.800 -0.510 0.000 2.450 192 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 192 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 192 G C 1.195 175.643 174.900 -0.753 0.000 1.130 192 G CA 0.458 45.234 45.100 -0.540 0.000 0.760 192 G HN 0.693 nan 8.290 nan 0.000 0.557 193 F N 1.236 120.694 119.950 -0.819 0.000 2.699 193 F HA 0.006 4.533 4.527 0.000 0.000 0.298 193 F C 2.890 178.388 175.800 -0.504 0.000 1.154 193 F CA 1.099 58.752 58.000 -0.579 0.000 1.457 193 F CB 0.013 38.688 39.000 -0.542 0.000 1.106 193 F HN 0.323 nan 8.300 nan 0.000 0.585 194 Q N 0.084 119.535 119.800 -0.582 0.000 2.378 194 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 194 Q C -0.327 175.427 176.000 -0.409 0.000 0.954 194 Q CA 0.756 56.289 55.803 -0.449 0.000 0.901 194 Q CB -0.408 28.007 28.738 -0.538 0.000 0.981 194 Q HN 0.415 nan 8.270 nan 0.000 0.483 195 Y N 1.988 122.180 120.300 -0.179 0.000 2.334 195 Y HA 0.288 4.838 4.550 0.000 0.000 0.328 195 Y C 0.660 176.472 175.900 -0.146 0.000 1.130 195 Y CA -0.953 57.057 58.100 -0.149 0.000 1.163 195 Y CB 1.341 39.720 38.460 -0.134 0.000 1.207 195 Y HN 0.076 nan 8.280 nan 0.000 0.471 196 S N 1.904 117.611 115.700 0.011 0.000 2.652 196 S HA 0.290 4.760 4.470 0.000 0.000 0.270 196 S C -2.075 172.502 174.600 -0.039 0.000 1.243 196 S CA -1.308 56.815 58.200 -0.129 0.000 0.999 196 S CB 1.531 64.607 63.200 -0.207 0.000 0.973 196 S HN 0.417 nan 8.310 nan 0.000 0.544 197 P HA -0.113 nan 4.420 nan 0.000 0.217 197 P C 1.626 178.939 177.300 0.020 0.000 1.158 197 P CA 2.075 65.187 63.100 0.019 0.000 0.887 197 P CB -0.469 31.261 31.700 0.049 0.000 0.792 198 G N -0.854 107.943 108.800 -0.006 0.000 2.403 198 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 198 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 198 G C 1.449 176.341 174.900 -0.014 0.000 1.154 198 G CA 0.437 45.545 45.100 0.013 0.000 0.784 198 G HN 0.332 nan 8.290 nan 0.000 0.538 199 Q N -0.442 119.345 119.800 -0.022 0.000 2.172 199 Q HA 0.064 4.404 4.340 0.000 0.000 0.200 199 Q C 2.549 178.444 176.000 -0.175 0.000 0.964 199 Q CA 0.531 56.316 55.803 -0.030 0.000 0.855 199 Q CB -0.076 28.718 28.738 0.093 0.000 0.918 199 Q HN 0.394 nan 8.270 nan 0.000 0.444 200 R N 0.570 121.001 120.500 -0.115 0.000 2.062 200 R HA -0.123 4.217 4.340 0.000 0.000 0.231 200 R C 2.162 178.377 176.300 -0.141 0.000 1.136 200 R CA 1.242 57.236 56.100 -0.177 0.000 0.948 200 R CB -0.192 30.093 30.300 -0.026 0.000 0.845 200 R HN 0.102 nan 8.270 nan 0.000 0.430 201 V N 1.525 121.390 119.914 -0.082 0.000 2.282 201 V HA -0.279 3.841 4.120 0.000 0.000 0.249 201 V C 2.394 178.409 176.094 -0.131 0.000 1.057 201 V CA 2.319 64.567 62.300 -0.088 0.000 1.032 201 V CB -0.632 31.180 31.823 -0.017 0.000 0.645 201 V HN 0.506 nan 8.190 nan 0.000 0.447 202 E N -0.633 119.507 120.200 -0.100 0.000 2.118 202 E HA -0.271 4.079 4.350 0.000 0.000 0.195 202 E C 2.095 178.624 176.600 -0.118 0.000 0.992 202 E CA 1.665 58.006 56.400 -0.099 0.000 0.804 202 E CB -0.167 29.504 29.700 -0.048 0.000 0.741 202 E HN 0.586 nan 8.360 nan 0.000 0.458 203 F N 0.916 120.670 119.950 -0.326 0.000 2.206 203 F HA -0.039 4.488 4.527 0.000 0.000 0.298 203 F C 1.816 177.475 175.800 -0.234 0.000 1.090 203 F CA 0.958 58.746 58.000 -0.353 0.000 1.323 203 F CB -0.194 38.369 39.000 -0.729 0.000 1.028 203 F HN -0.018 nan 8.300 nan 0.000 0.492 204 L N -0.719 120.279 121.223 -0.375 0.000 2.005 204 L HA -0.198 4.142 4.340 0.000 0.000 0.207 204 L C 2.421 179.112 176.870 -0.298 0.000 1.072 204 L CA 1.159 55.771 54.840 -0.380 0.000 0.744 204 L CB -0.856 41.065 42.059 -0.230 0.000 0.895 204 L HN -0.060 nan 8.230 nan 0.000 0.433 205 V N 0.085 119.826 119.914 -0.287 0.000 2.332 205 V HA -0.334 3.786 4.120 0.000 0.000 0.248 205 V C 2.026 177.997 176.094 -0.206 0.000 1.055 205 V CA 2.257 64.373 62.300 -0.308 0.000 1.038 205 V CB -0.832 30.662 31.823 -0.548 0.000 0.651 205 V HN 0.502 nan 8.190 nan 0.000 0.450 206 N N -0.548 118.021 118.700 -0.217 0.000 2.142 206 N HA -0.155 4.585 4.740 0.000 0.000 0.186 206 N C 1.858 177.267 175.510 -0.169 0.000 1.023 206 N CA 1.688 54.642 53.050 -0.159 0.000 0.852 206 N CB -0.157 38.260 38.487 -0.118 0.000 0.998 206 N HN 0.441 nan 8.380 nan 0.000 0.424 207 T N 0.383 114.761 114.554 -0.293 0.000 2.708 207 T HA -0.186 4.164 4.350 0.000 0.000 0.266 207 T C 1.341 175.957 174.700 -0.140 0.000 1.037 207 T CA 0.775 62.706 62.100 -0.282 0.000 1.146 207 T CB -0.328 68.235 68.868 -0.508 0.000 0.865 207 T HN 0.432 nan 8.240 nan 0.000 0.435 208 W N 2.330 123.470 121.300 -0.267 0.000 2.333 208 W HA -0.140 4.520 4.660 0.000 0.000 0.316 208 W C 1.849 178.284 176.519 -0.140 0.000 1.215 208 W CA 1.352 58.583 57.345 -0.190 0.000 1.278 208 W CB -0.258 29.085 29.460 -0.195 0.000 1.154 208 W HN 0.239 nan 8.180 nan 0.000 0.486 209 K N 0.336 120.749 120.400 0.021 0.000 2.360 209 K HA -0.135 4.185 4.320 0.000 0.000 0.201 209 K C 1.996 178.530 176.600 -0.109 0.000 1.046 209 K CA 1.506 57.767 56.287 -0.043 0.000 0.945 209 K CB -0.317 32.177 32.500 -0.009 0.000 0.750 209 K HN 0.087 nan 8.250 nan 0.000 0.464 210 S N 0.467 116.091 115.700 -0.127 0.000 2.607 210 S HA 0.016 4.486 4.470 0.000 0.000 0.224 210 S C 0.364 174.881 174.600 -0.137 0.000 0.969 210 S CA 0.152 58.284 58.200 -0.113 0.000 0.927 210 S CB 0.068 63.210 63.200 -0.096 0.000 0.772 210 S HN -0.027 nan 8.310 nan 0.000 0.533 211 K N 1.302 121.576 120.400 -0.211 0.000 2.156 211 K HA 0.370 4.690 4.320 0.000 0.000 0.254 211 K C 0.476 176.959 176.600 -0.196 0.000 0.950 211 K CA -0.643 55.513 56.287 -0.217 0.000 0.849 211 K CB 1.640 33.947 32.500 -0.321 0.000 1.100 211 K HN 0.046 nan 8.250 nan 0.000 0.434 212 K N 1.063 121.380 120.400 -0.139 0.000 2.057 212 K HA -0.034 4.286 4.320 0.000 0.000 0.206 212 K C -0.153 176.376 176.600 -0.118 0.000 1.050 212 K CA 1.201 57.426 56.287 -0.103 0.000 0.935 212 K CB 0.294 32.752 32.500 -0.070 0.000 0.715 212 K HN 0.412 nan 8.250 nan 0.000 0.439 213 N N 1.352 119.967 118.700 -0.142 0.000 2.707 213 N HA 0.207 4.947 4.740 0.000 0.000 0.249 213 N C -2.784 172.603 175.510 -0.206 0.000 1.299 213 N CA -1.063 51.910 53.050 -0.128 0.000 0.769 213 N CB 1.808 40.261 38.487 -0.057 0.000 1.236 213 N HN 0.134 nan 8.380 nan 0.000 0.524 217 F N -0.228 119.685 119.950 -0.061 0.000 2.635 217 F HA 0.805 5.332 4.527 0.000 0.000 0.314 217 F C -0.300 175.479 175.800 -0.036 0.000 1.119 217 F CA -1.136 56.822 58.000 -0.070 0.000 1.000 217 F CB 1.394 40.330 39.000 -0.106 0.000 1.278 217 F HN 0.769 nan 8.300 nan 0.000 0.446 218 S N 2.277 118.007 115.700 0.049 0.000 2.541 218 S HA 0.628 5.098 4.470 0.000 0.000 0.283 218 S C -1.453 173.292 174.600 0.241 0.000 1.196 218 S CA -0.546 57.661 58.200 0.013 0.000 1.062 218 S CB 1.501 64.709 63.200 0.014 0.000 1.009 218 S HN 0.867 nan 8.310 nan 0.000 0.502 219 Y N 1.752 122.119 120.300 0.111 0.000 2.328 219 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 219 Y C -0.869 175.145 175.900 0.191 0.000 0.960 219 Y CA -0.845 57.406 58.100 0.252 0.000 1.134 219 Y CB 1.390 40.096 38.460 0.411 0.000 1.166 219 Y HN 0.894 nan 8.280 nan 0.000 0.464 220 D N 4.004 124.201 120.400 -0.339 0.000 2.256 220 D HA 0.336 4.976 4.640 0.000 0.000 0.240 220 D C -1.032 175.041 176.300 -0.378 0.000 1.062 220 D CA -0.221 53.651 54.000 -0.214 0.000 0.832 220 D CB 1.346 42.077 40.800 -0.114 0.000 1.135 220 D HN 0.500 nan 8.370 nan 0.000 0.484 221 T N 3.021 117.556 114.554 -0.031 0.000 2.882 221 T HA 0.291 4.641 4.350 0.000 0.000 0.287 221 T C 0.350 175.120 174.700 0.116 0.000 0.992 221 T CA -0.745 61.425 62.100 0.117 0.000 1.076 221 T CB 1.041 70.203 68.868 0.489 0.000 0.961 221 T HN 0.325 nan 8.240 nan 0.000 0.490 222 R N 1.373 121.916 120.500 0.072 0.000 2.296 222 R HA 0.198 4.538 4.340 0.000 0.000 0.323 222 R C -0.214 176.176 176.300 0.150 0.000 1.067 222 R CA -0.270 55.864 56.100 0.057 0.000 0.946 222 R CB -0.529 29.752 30.300 -0.031 0.000 0.991 222 R HN 0.940 nan 8.270 nan 0.000 0.448 223 C N 5.745 125.153 119.300 0.180 0.000 3.563 223 C HA -0.181 4.279 4.460 0.000 0.000 0.284 223 C C 1.476 176.662 174.990 0.327 0.000 1.356 223 C CA 0.346 59.517 59.018 0.255 0.000 2.166 223 C CB -3.004 24.910 27.740 0.289 0.000 1.399 223 C HN 1.062 nan 8.230 nan 0.000 0.583 224 F N 1.850 121.908 119.950 0.180 0.000 2.063 224 F HA -0.293 4.234 4.527 0.000 0.000 0.297 224 F C 1.950 177.866 175.800 0.193 0.000 1.099 224 F CA 2.534 60.648 58.000 0.190 0.000 1.220 224 F CB -0.054 39.048 39.000 0.170 0.000 0.972 224 F HN 0.457 nan 8.300 nan 0.000 0.487 225 D N -0.255 120.424 120.400 0.464 0.000 2.149 225 D HA -0.220 4.420 4.640 0.000 0.000 0.194 225 D C 2.498 178.907 176.300 0.181 0.000 1.001 225 D CA 1.910 56.108 54.000 0.329 0.000 0.849 225 D CB -0.656 40.325 40.800 0.302 0.000 0.939 225 D HN 0.442 nan 8.370 nan 0.000 0.449 226 S N -0.766 115.070 115.700 0.226 0.000 2.515 226 S HA -0.092 4.378 4.470 0.000 0.000 0.231 226 S C 1.836 176.451 174.600 0.024 0.000 0.987 226 S CA 1.372 59.663 58.200 0.152 0.000 0.936 226 S CB -0.482 62.890 63.200 0.286 0.000 0.766 226 S HN 0.349 nan 8.310 nan 0.000 0.528 227 T N -0.505 114.101 114.554 0.085 0.000 3.100 227 T HA 0.244 4.594 4.350 0.000 0.000 0.253 227 T C 0.467 175.100 174.700 -0.112 0.000 1.118 227 T CA -0.101 62.030 62.100 0.051 0.000 1.058 227 T CB -0.512 68.358 68.868 0.004 0.000 0.953 227 T HN 0.158 nan 8.240 nan 0.000 0.515 228 V N 4.096 123.916 119.914 -0.158 0.000 2.470 228 V HA 0.328 4.448 4.120 0.000 0.000 0.276 228 V C 1.104 177.148 176.094 -0.082 0.000 1.040 228 V CA -0.346 61.878 62.300 -0.127 0.000 1.008 228 V CB 0.169 31.955 31.823 -0.063 0.000 0.990 228 V HN 0.701 nan 8.190 nan 0.000 0.477 229 T N 0.934 115.453 114.554 -0.059 0.000 2.918 229 T HA 0.314 4.664 4.350 0.000 0.000 0.283 229 T C 0.950 175.632 174.700 -0.031 0.000 1.001 229 T CA -0.602 61.468 62.100 -0.050 0.000 1.041 229 T CB 1.338 70.184 68.868 -0.035 0.000 1.028 229 T HN 0.672 nan 8.240 nan 0.000 0.511 230 E N 0.778 120.958 120.200 -0.033 0.000 2.160 230 E HA -0.234 4.116 4.350 0.000 0.000 0.195 230 E C 1.970 178.569 176.600 -0.002 0.000 0.991 230 E CA 1.421 57.813 56.400 -0.014 0.000 0.810 230 E CB -0.192 29.500 29.700 -0.014 0.000 0.742 230 E HN 0.818 nan 8.360 nan 0.000 0.466 231 N N 1.240 119.936 118.700 -0.006 0.000 2.043 231 N HA -0.205 4.535 4.740 0.000 0.000 0.193 231 N C 1.400 176.922 175.510 0.020 0.000 1.037 231 N CA 1.986 55.038 53.050 0.004 0.000 0.851 231 N CB -0.054 38.428 38.487 -0.008 0.000 1.027 231 N HN 0.035 nan 8.380 nan 0.000 0.422 232 D N 0.184 120.596 120.400 0.021 0.000 2.116 232 D HA -0.168 4.472 4.640 0.000 0.000 0.193 232 D C 2.048 178.359 176.300 0.018 0.000 0.998 232 D CA 1.293 55.317 54.000 0.039 0.000 0.836 232 D CB -0.358 40.460 40.800 0.030 0.000 0.951 232 D HN 0.465 nan 8.370 nan 0.000 0.449 233 I N 0.740 121.319 120.570 0.016 0.000 2.286 233 I HA -0.222 3.948 4.170 0.000 0.000 0.248 233 I C 2.591 178.714 176.117 0.010 0.000 1.115 233 I CA 0.957 62.272 61.300 0.024 0.000 1.392 233 I CB -0.116 37.919 38.000 0.060 0.000 1.065 233 I HN -0.083 nan 8.210 nan 0.000 0.418 234 R N 0.123 120.629 120.500 0.010 0.000 2.090 234 R HA -0.073 4.267 4.340 0.000 0.000 0.228 234 R C 2.321 178.601 176.300 -0.034 0.000 1.110 234 R CA 1.080 57.181 56.100 0.002 0.000 0.973 234 R CB -0.391 29.914 30.300 0.008 0.000 0.869 234 R HN 0.241 nan 8.270 nan 0.000 0.440 235 V N 1.432 121.328 119.914 -0.029 0.000 2.407 235 V HA -0.233 3.887 4.120 0.000 0.000 0.248 235 V C 2.017 178.022 176.094 -0.148 0.000 1.055 235 V CA 1.751 64.022 62.300 -0.048 0.000 1.049 235 V CB -0.450 31.381 31.823 0.013 0.000 0.662 235 V HN 0.340 nan 8.190 nan 0.000 0.455 236 E N -0.218 119.862 120.200 -0.201 0.000 2.023 236 E HA -0.267 4.083 4.350 0.000 0.000 0.196 236 E C 2.408 178.560 176.600 -0.747 0.000 1.003 236 E CA 1.458 57.577 56.400 -0.468 0.000 0.809 236 E CB -0.241 29.221 29.700 -0.396 0.000 0.755 236 E HN 0.531 nan 8.360 nan 0.000 0.449 237 E N 0.618 120.573 120.200 -0.409 0.000 2.086 237 E HA -0.252 4.098 4.350 0.000 0.000 0.200 237 E C 2.224 178.755 176.600 -0.116 0.000 1.012 237 E CA 1.818 58.118 56.400 -0.167 0.000 0.812 237 E CB -0.146 29.571 29.700 0.028 0.000 0.743 237 E HN 0.244 nan 8.360 nan 0.000 0.453 238 S N 0.303 115.940 115.700 -0.105 0.000 2.383 238 S HA -0.166 4.304 4.470 0.000 0.000 0.229 238 S C 2.222 176.781 174.600 -0.069 0.000 1.030 238 S CA 1.408 59.573 58.200 -0.059 0.000 1.002 238 S CB -0.668 62.503 63.200 -0.048 0.000 0.829 238 S HN 0.315 nan 8.310 nan 0.000 0.467 239 I N 0.249 120.729 120.570 -0.149 0.000 2.202 239 I HA -0.141 4.029 4.170 0.000 0.000 0.242 239 I C 2.472 178.589 176.117 0.001 0.000 1.091 239 I CA 1.581 62.816 61.300 -0.107 0.000 1.368 239 I CB -0.678 37.223 38.000 -0.164 0.000 1.058 239 I HN 0.289 nan 8.210 nan 0.000 0.410 240 Y N 0.785 121.081 120.300 -0.008 0.000 2.151 240 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 240 Y C 2.814 178.714 175.900 0.001 0.000 1.166 240 Y CA 0.324 58.422 58.100 -0.005 0.000 1.163 240 Y CB -0.286 38.184 38.460 0.017 0.000 0.974 240 Y HN 0.239 nan 8.280 nan 0.000 0.511 241 Q N -0.633 119.258 119.800 0.152 0.000 2.291 241 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 241 Q C 2.271 178.303 176.000 0.053 0.000 0.970 241 Q CA 0.914 56.770 55.803 0.089 0.000 0.876 241 Q CB -0.707 28.066 28.738 0.057 0.000 0.935 241 Q HN 0.546 nan 8.270 nan 0.000 0.455 242 C N 0.132 119.456 119.300 0.040 0.000 2.437 242 C HA -0.028 4.432 4.460 0.000 0.000 0.283 242 C C 1.561 176.564 174.990 0.021 0.000 1.424 242 C CA -0.765 58.264 59.018 0.020 0.000 1.782 242 C CB -0.914 26.829 27.740 0.004 0.000 1.833 242 C HN 0.383 nan 8.230 nan 0.000 0.532 243 C N 1.467 120.789 119.300 0.036 0.000 2.649 243 C HA 0.146 4.606 4.460 0.000 0.000 0.377 243 C C 0.640 175.642 174.990 0.020 0.000 1.321 243 C CA -0.202 58.830 59.018 0.024 0.000 2.368 243 C CB -0.034 27.724 27.740 0.029 0.000 2.597 243 C HN 0.476 nan 8.230 nan 0.000 0.678 244 D N 1.867 122.273 120.400 0.010 0.000 2.393 244 D HA 0.401 5.041 4.640 0.000 0.000 0.232 244 D C -0.549 175.760 176.300 0.014 0.000 1.192 244 D CA 0.304 54.310 54.000 0.010 0.000 0.882 244 D CB -0.049 40.753 40.800 0.003 0.000 1.038 244 D HN 0.369 nan 8.370 nan 0.000 0.499 245 L N 1.642 122.878 121.223 0.023 0.000 2.303 245 L HA 0.702 5.042 4.340 0.000 0.000 0.266 245 L C 0.617 177.507 176.870 0.034 0.000 1.011 245 L CA -1.454 53.404 54.840 0.030 0.000 0.818 245 L CB 1.560 43.644 42.059 0.042 0.000 1.326 245 L HN 0.231 nan 8.230 nan 0.000 0.435 246 A N 1.041 123.887 122.820 0.043 0.000 2.351 246 A HA 0.436 4.756 4.320 0.000 0.000 0.257 246 A C -1.856 175.762 177.584 0.057 0.000 1.087 246 A CA -1.103 50.963 52.037 0.048 0.000 0.798 246 A CB 0.075 19.111 19.000 0.059 0.000 1.033 246 A HN 0.616 nan 8.150 nan 0.000 0.488 247 P HA -0.190 nan 4.420 nan 0.000 0.216 247 P C 1.256 178.586 177.300 0.051 0.000 1.153 247 P CA 1.730 64.854 63.100 0.041 0.000 0.858 247 P CB 0.235 31.955 31.700 0.033 0.000 0.789 248 E N -0.580 119.673 120.200 0.088 0.000 2.153 248 E HA -0.162 4.188 4.350 0.000 0.000 0.194 248 E C 1.942 178.625 176.600 0.138 0.000 0.988 248 E CA 1.077 57.553 56.400 0.126 0.000 0.811 248 E CB -0.543 29.309 29.700 0.253 0.000 0.746 248 E HN 0.073 nan 8.360 nan 0.000 0.466 249 A N 1.130 124.046 122.820 0.159 0.000 1.877 249 A HA -0.179 4.141 4.320 0.000 0.000 0.216 249 A C 2.122 179.755 177.584 0.080 0.000 1.186 249 A CA 1.461 53.594 52.037 0.159 0.000 0.620 249 A CB -0.429 18.645 19.000 0.123 0.000 0.822 249 A HN 0.168 nan 8.150 nan 0.000 0.443 250 R N -1.085 119.448 120.500 0.056 0.000 2.091 250 R HA -0.199 4.141 4.340 0.000 0.000 0.238 250 R C 2.492 178.795 176.300 0.004 0.000 1.136 250 R CA 1.700 57.822 56.100 0.038 0.000 0.959 250 R CB -0.327 29.992 30.300 0.032 0.000 0.856 250 R HN 0.633 nan 8.270 nan 0.000 0.437 251 Q N 0.768 120.551 119.800 -0.027 0.000 2.061 251 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 251 Q C 1.949 177.868 176.000 -0.136 0.000 0.984 251 Q CA 2.178 57.932 55.803 -0.082 0.000 0.846 251 Q CB -0.271 28.401 28.738 -0.110 0.000 0.902 251 Q HN 0.353 nan 8.270 nan 0.000 0.421 252 A N -0.073 122.637 122.820 -0.184 0.000 1.898 252 A HA -0.101 4.219 4.320 0.000 0.000 0.216 252 A C 2.144 179.666 177.584 -0.103 0.000 1.181 252 A CA 1.399 53.285 52.037 -0.250 0.000 0.620 252 A CB -0.688 18.096 19.000 -0.359 0.000 0.819 252 A HN 0.469 nan 8.150 nan 0.000 0.442 253 I N -0.270 120.298 120.570 -0.003 0.000 2.179 253 I HA -0.274 3.896 4.170 0.000 0.000 0.242 253 I C 2.557 178.712 176.117 0.063 0.000 1.088 253 I CA 1.905 63.254 61.300 0.081 0.000 1.357 253 I CB -0.257 37.825 38.000 0.137 0.000 1.051 253 I HN 0.419 nan 8.210 nan 0.000 0.409 254 K N 0.666 121.081 120.400 0.025 0.000 2.026 254 K HA -0.224 4.096 4.320 0.000 0.000 0.208 254 K C 2.356 178.929 176.600 -0.044 0.000 1.048 254 K CA 2.009 58.301 56.287 0.009 0.000 0.929 254 K CB -0.177 32.319 32.500 -0.007 0.000 0.713 254 K HN 0.124 nan 8.250 nan 0.000 0.439 255 S N 0.731 116.376 115.700 -0.091 0.000 2.356 255 S HA -0.095 4.375 4.470 0.000 0.000 0.223 255 S C 2.006 176.499 174.600 -0.179 0.000 1.032 255 S CA 1.206 59.327 58.200 -0.132 0.000 1.005 255 S CB -0.288 62.808 63.200 -0.173 0.000 0.867 255 S HN 0.378 nan 8.310 nan 0.000 0.449 256 L N 1.081 122.165 121.223 -0.233 0.000 2.083 256 L HA -0.107 4.233 4.340 0.000 0.000 0.209 256 L C 2.975 179.463 176.870 -0.637 0.000 1.083 256 L CA 1.765 56.333 54.840 -0.455 0.000 0.752 256 L CB -1.066 40.688 42.059 -0.507 0.000 0.899 256 L HN 0.557 nan 8.230 nan 0.000 0.433 257 T N -3.706 110.672 114.554 -0.293 0.000 2.857 257 T HA -0.124 4.226 4.350 0.000 0.000 0.266 257 T C 1.710 176.383 174.700 -0.045 0.000 1.048 257 T CA 0.819 62.896 62.100 -0.039 0.000 1.139 257 T CB -0.103 68.883 68.868 0.197 0.000 0.874 257 T HN 0.233 nan 8.240 nan 0.000 0.455 258 E N 1.321 121.480 120.200 -0.068 0.000 2.112 258 E HA 0.057 4.407 4.350 0.000 0.000 0.190 258 E C 2.427 178.988 176.600 -0.064 0.000 0.979 258 E CA 0.665 57.037 56.400 -0.046 0.000 0.814 258 E CB -0.078 29.597 29.700 -0.041 0.000 0.762 258 E HN 0.606 nan 8.360 nan 0.000 0.460 259 R N -0.303 120.129 120.500 -0.113 0.000 2.280 259 R HA 0.230 4.570 4.340 0.000 0.000 0.195 259 R C 1.949 178.175 176.300 -0.124 0.000 0.935 259 R CA 0.237 56.274 56.100 -0.105 0.000 1.033 259 R CB 0.671 30.902 30.300 -0.114 0.000 0.964 259 R HN 0.094 nan 8.270 nan 0.000 0.489 260 L N -2.168 118.943 121.223 -0.186 0.000 2.865 260 L HA 0.129 4.469 4.340 0.000 0.000 0.167 260 L C 1.195 178.054 176.870 -0.019 0.000 1.135 260 L CA 0.062 54.809 54.840 -0.155 0.000 0.895 260 L CB -0.116 41.788 42.059 -0.258 0.000 1.643 260 L HN -0.050 nan 8.230 nan 0.000 0.518 261 Y N 0.609 120.911 120.300 0.004 0.000 2.081 261 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 261 Y C 2.451 178.340 175.900 -0.018 0.000 1.163 261 Y CA 1.459 59.567 58.100 0.014 0.000 1.135 261 Y CB -0.985 37.508 38.460 0.055 0.000 0.970 261 Y HN 0.170 nan 8.280 nan 0.000 0.498 262 I N -0.944 119.703 120.570 0.127 0.000 2.248 262 I HA -0.086 4.084 4.170 0.000 0.000 0.248 262 I C 1.312 177.417 176.117 -0.019 0.000 1.107 262 I CA 1.999 63.327 61.300 0.046 0.000 1.373 262 I CB -0.720 37.295 38.000 0.026 0.000 1.055 262 I HN 0.345 nan 8.210 nan 0.000 0.418 263 G N -2.418 106.346 108.800 -0.060 0.000 2.359 263 G HA2 0.495 4.455 3.960 0.000 0.000 0.293 263 G HA3 0.495 4.455 3.960 0.000 0.000 0.293 263 G C -0.584 174.133 174.900 -0.306 0.000 1.300 263 G CA -0.318 44.663 45.100 -0.199 0.000 0.888 263 G HN 0.737 nan 8.290 nan 0.000 0.541 264 G N -1.125 107.254 108.800 -0.703 0.000 2.317 264 G HA2 0.732 4.692 3.960 0.000 0.000 0.293 264 G HA3 0.732 4.692 3.960 0.000 0.000 0.293 264 G C -3.472 170.813 174.900 -1.025 0.000 1.287 264 G CA 0.238 44.874 45.100 -0.773 0.000 0.850 264 G HN 0.897 nan 8.290 nan 0.000 0.515 265 P HA 0.489 nan 4.420 nan 0.000 0.286 265 P C -0.598 176.622 177.300 -0.133 0.000 1.269 265 P CA -0.171 62.842 63.100 -0.145 0.000 0.787 265 P CB 1.389 33.132 31.700 0.071 0.000 0.920 266 L N 2.930 124.095 121.223 -0.097 0.000 2.309 266 L HA 0.605 4.945 4.340 0.000 0.000 0.282 266 L C 1.055 177.925 176.870 -0.000 0.000 1.036 266 L CA -0.248 54.562 54.840 -0.051 0.000 0.806 266 L CB 1.710 43.757 42.059 -0.020 0.000 1.220 266 L HN 0.410 nan 8.230 nan 0.000 0.429 267 T N -0.029 114.515 114.554 -0.018 0.000 2.912 267 T HA 0.399 4.749 4.350 0.000 0.000 0.299 267 T C -0.092 174.605 174.700 -0.006 0.000 1.052 267 T CA -0.834 61.266 62.100 -0.000 0.000 0.996 267 T CB 1.330 70.192 68.868 -0.011 0.000 1.070 267 T HN 0.491 nan 8.240 nan 0.000 0.465 268 N N 1.355 120.069 118.700 0.023 0.000 2.178 268 N HA 0.015 4.755 4.740 0.000 0.000 0.220 268 N C 1.467 176.983 175.510 0.010 0.000 1.292 268 N CA 0.974 54.040 53.050 0.026 0.000 0.871 268 N CB 0.407 38.913 38.487 0.032 0.000 1.085 268 N HN 0.812 nan 8.380 nan 0.000 0.438 269 S N -0.851 114.864 115.700 0.025 0.000 2.558 269 S HA 0.139 4.609 4.470 0.000 0.000 0.217 269 S C 0.932 175.545 174.600 0.021 0.000 0.975 269 S CA 0.298 58.516 58.200 0.030 0.000 0.912 269 S CB 0.185 63.416 63.200 0.052 0.000 0.776 269 S HN 0.354 nan 8.310 nan 0.000 0.526 270 K N 0.822 121.233 120.400 0.018 0.000 2.334 270 K HA 0.316 4.636 4.320 0.000 0.000 0.195 270 K C 1.472 178.075 176.600 0.005 0.000 1.045 270 K CA 0.844 57.139 56.287 0.013 0.000 1.004 270 K CB 0.015 32.526 32.500 0.018 0.000 0.837 270 K HN 0.549 nan 8.250 nan 0.000 0.510 271 G N 1.861 110.664 108.800 0.004 0.000 2.192 271 G HA2 -0.208 3.752 3.960 0.000 0.000 0.193 271 G HA3 -0.208 3.752 3.960 0.000 0.000 0.193 271 G C -0.268 174.637 174.900 0.007 0.000 0.999 271 G CA -0.253 44.846 45.100 -0.002 0.000 0.659 271 G HN 0.367 nan 8.290 nan 0.000 0.503 272 Q N 0.633 120.444 119.800 0.018 0.000 2.235 272 Q HA 0.500 4.840 4.340 0.000 0.000 0.250 272 Q C 0.015 176.038 176.000 0.038 0.000 0.909 272 Q CA -0.940 54.879 55.803 0.027 0.000 0.910 272 Q CB 1.129 29.887 28.738 0.032 0.000 1.223 272 Q HN 0.147 nan 8.270 nan 0.000 0.432 273 N N 1.219 119.944 118.700 0.042 0.000 2.411 273 N HA -0.073 4.667 4.740 0.000 0.000 0.261 273 N C -0.420 175.138 175.510 0.080 0.000 1.248 273 N CA 0.199 53.282 53.050 0.053 0.000 0.885 273 N CB 0.817 39.335 38.487 0.052 0.000 1.062 273 N HN 0.707 nan 8.380 nan 0.000 0.471 274 C N 2.354 121.714 119.300 0.099 0.000 2.791 274 C HA 0.472 4.932 4.460 0.000 0.000 0.288 274 C C 1.091 176.208 174.990 0.212 0.000 1.271 274 C CA 0.781 59.903 59.018 0.173 0.000 1.726 274 C CB -0.945 26.922 27.740 0.211 0.000 2.145 274 C HN 0.913 nan 8.230 nan 0.000 0.572 275 G N -1.238 107.620 108.800 0.097 0.000 2.350 275 G HA2 0.274 4.234 3.960 0.000 0.000 0.276 275 G HA3 0.274 4.234 3.960 0.000 0.000 0.276 275 G C -2.161 172.727 174.900 -0.019 0.000 1.313 275 G CA -0.417 44.689 45.100 0.011 0.000 0.903 275 G HN 0.027 nan 8.290 nan 0.000 0.490 276 Y N 0.747 120.883 120.300 -0.274 0.000 2.442 276 Y HA 0.774 5.324 4.550 0.000 0.000 0.344 276 Y C 0.191 175.885 175.900 -0.343 0.000 0.976 276 Y CA -0.890 57.067 58.100 -0.239 0.000 1.040 276 Y CB 1.928 40.281 38.460 -0.179 0.000 1.228 276 Y HN 0.705 nan 8.280 nan 0.000 0.451 277 R N 4.888 124.962 120.500 -0.710 0.000 2.460 277 R HA 0.537 4.877 4.340 0.000 0.000 0.303 277 R C -0.643 175.293 176.300 -0.606 0.000 0.968 277 R CA -0.540 55.128 56.100 -0.721 0.000 0.889 277 R CB 0.895 30.860 30.300 -0.558 0.000 1.123 277 R HN 0.928 nan 8.270 nan 0.000 0.455 278 R N 3.025 123.210 120.500 -0.525 0.000 2.629 278 R HA 0.209 4.549 4.340 0.000 0.000 0.408 278 R C -0.519 175.611 176.300 -0.284 0.000 1.057 278 R CA -0.260 55.672 56.100 -0.281 0.000 1.119 278 R CB 0.528 30.739 30.300 -0.148 0.000 1.403 278 R HN 0.779 nan 8.270 nan 0.000 0.576 279 C N -1.753 117.323 119.300 -0.373 0.000 3.336 279 C HA 0.616 5.076 4.460 0.000 0.000 0.352 279 C C -0.076 174.826 174.990 -0.145 0.000 1.567 279 C CA -1.584 57.288 59.018 -0.243 0.000 1.328 279 C CB 1.266 28.838 27.740 -0.280 0.000 1.922 279 C HN 0.344 nan 8.230 nan 0.000 0.439 280 R N 1.118 121.597 120.500 -0.036 0.000 2.583 280 R HA 0.419 4.759 4.340 0.000 0.000 0.274 280 R C 0.048 176.392 176.300 0.074 0.000 0.998 280 R CA 1.191 57.319 56.100 0.046 0.000 1.081 280 R CB -0.152 30.217 30.300 0.116 0.000 0.940 280 R HN 1.221 nan 8.270 nan 0.000 0.413 281 A N 3.123 125.999 122.820 0.093 0.000 2.310 281 A HA 0.299 4.619 4.320 0.000 0.000 0.299 281 A C 0.926 178.599 177.584 0.149 0.000 1.147 281 A CA -0.027 52.085 52.037 0.125 0.000 0.818 281 A CB 0.955 20.034 19.000 0.133 0.000 1.096 281 A HN 1.001 nan 8.150 nan 0.000 0.495 282 S N 1.681 117.487 115.700 0.176 0.000 2.470 282 S HA 0.065 4.535 4.470 0.000 0.000 0.225 282 S C 1.171 175.863 174.600 0.154 0.000 1.006 282 S CA 0.862 59.162 58.200 0.167 0.000 0.934 282 S CB -0.076 63.231 63.200 0.180 0.000 0.778 282 S HN 1.262 nan 8.310 nan 0.000 0.517 283 G N 2.038 110.955 108.800 0.195 0.000 3.814 283 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 283 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 283 G C -0.046 174.966 174.900 0.188 0.000 1.243 283 G CA 0.007 45.227 45.100 0.201 0.000 1.053 283 G HN 0.643 nan 8.290 nan 0.000 0.562 284 V N -2.741 117.261 119.914 0.147 0.000 2.960 284 V HA 0.498 4.618 4.120 0.000 0.000 0.315 284 V C 1.435 177.573 176.094 0.072 0.000 1.087 284 V CA -0.976 61.418 62.300 0.156 0.000 0.982 284 V CB 1.932 33.896 31.823 0.235 0.000 1.039 284 V HN 0.099 nan 8.190 nan 0.000 0.437 285 L N 1.177 122.451 121.223 0.086 0.000 2.081 285 L HA -0.154 4.186 4.340 0.000 0.000 0.212 285 L C 2.433 179.271 176.870 -0.053 0.000 1.080 285 L CA 2.524 57.383 54.840 0.031 0.000 0.754 285 L CB -0.088 42.013 42.059 0.069 0.000 0.893 285 L HN 1.081 nan 8.230 nan 0.000 0.433 286 T N -1.120 113.353 114.554 -0.135 0.000 3.035 286 T HA -0.104 4.246 4.350 0.000 0.000 0.268 286 T C 1.602 176.223 174.700 -0.132 0.000 1.109 286 T CA 1.247 63.204 62.100 -0.238 0.000 1.119 286 T CB -0.073 68.391 68.868 -0.673 0.000 0.900 286 T HN 0.499 nan 8.240 nan 0.000 0.503 287 T N 0.903 115.411 114.554 -0.076 0.000 2.570 287 T HA -0.177 4.173 4.350 0.000 0.000 0.266 287 T C 2.161 176.880 174.700 0.032 0.000 1.071 287 T CA 1.869 63.971 62.100 0.005 0.000 1.172 287 T CB -0.828 68.065 68.868 0.042 0.000 0.864 287 T HN 0.395 nan 8.240 nan 0.000 0.421 288 S N -0.304 115.392 115.700 -0.005 0.000 2.370 288 S HA -0.178 4.292 4.470 0.000 0.000 0.226 288 S C 2.428 177.056 174.600 0.048 0.000 1.033 288 S CA 1.538 59.731 58.200 -0.012 0.000 1.011 288 S CB -0.970 62.122 63.200 -0.179 0.000 0.852 288 S HN 0.659 nan 8.310 nan 0.000 0.457 289 C N 1.047 120.356 119.300 0.015 0.000 2.436 289 C HA 0.100 4.560 4.460 0.000 0.000 0.277 289 C C 2.879 177.944 174.990 0.124 0.000 1.241 289 C CA 1.095 60.151 59.018 0.063 0.000 1.721 289 C CB -1.779 25.963 27.740 0.004 0.000 2.043 289 C HN 0.713 nan 8.230 nan 0.000 0.472 290 G N 0.001 108.876 108.800 0.125 0.000 2.446 290 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 290 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 290 G C 1.498 176.503 174.900 0.176 0.000 1.168 290 G CA 1.202 46.382 45.100 0.132 0.000 0.771 290 G HN 0.797 nan 8.290 nan 0.000 0.551 291 N N -0.221 118.593 118.700 0.190 0.000 2.120 291 N HA -0.109 4.631 4.740 0.000 0.000 0.188 291 N C 2.306 177.908 175.510 0.153 0.000 1.024 291 N CA 1.488 54.671 53.050 0.220 0.000 0.852 291 N CB -0.153 38.367 38.487 0.055 0.000 1.003 291 N HN 0.249 nan 8.380 nan 0.000 0.424 292 T N 1.816 116.474 114.554 0.173 0.000 2.674 292 T HA -0.073 4.277 4.350 0.000 0.000 0.265 292 T C 2.077 176.905 174.700 0.212 0.000 1.039 292 T CA 0.734 62.965 62.100 0.217 0.000 1.150 292 T CB -0.379 68.698 68.868 0.348 0.000 0.864 292 T HN 0.123 nan 8.240 nan 0.000 0.427 293 L N 0.652 121.973 121.223 0.163 0.000 1.990 293 L HA -0.196 4.144 4.340 0.000 0.000 0.213 293 L C 2.961 179.949 176.870 0.196 0.000 1.072 293 L CA 1.542 56.461 54.840 0.131 0.000 0.755 293 L CB -1.108 40.987 42.059 0.060 0.000 0.889 293 L HN 0.315 nan 8.230 nan 0.000 0.432 294 T N -1.405 113.280 114.554 0.217 0.000 2.708 294 T HA -0.250 4.100 4.350 0.000 0.000 0.266 294 T C 1.999 176.898 174.700 0.332 0.000 1.037 294 T CA 1.498 63.750 62.100 0.254 0.000 1.146 294 T CB -0.530 68.515 68.868 0.294 0.000 0.865 294 T HN 0.487 nan 8.240 nan 0.000 0.435 295 C N 0.668 120.226 119.300 0.429 0.000 2.413 295 C HA -0.131 4.329 4.460 0.000 0.000 0.276 295 C C 2.392 177.558 174.990 0.294 0.000 1.248 295 C CA 0.716 59.981 59.018 0.411 0.000 1.742 295 C CB -1.430 26.449 27.740 0.232 0.000 2.017 295 C HN 0.649 nan 8.230 nan 0.000 0.481 296 Y N 0.807 121.195 120.300 0.146 0.000 2.145 296 Y HA -0.101 4.449 4.550 0.000 0.000 0.286 296 Y C 2.253 178.188 175.900 0.058 0.000 1.145 296 Y CA 2.023 60.183 58.100 0.101 0.000 1.148 296 Y CB -0.560 37.947 38.460 0.078 0.000 0.981 296 Y HN 0.370 nan 8.280 nan 0.000 0.507 297 L N 0.349 121.643 121.223 0.118 0.000 1.955 297 L HA -0.316 4.024 4.340 0.000 0.000 0.213 297 L C 2.369 179.150 176.870 -0.147 0.000 1.072 297 L CA 2.257 57.051 54.840 -0.077 0.000 0.755 297 L CB -0.503 41.497 42.059 -0.098 0.000 0.888 297 L HN 0.263 nan 8.230 nan 0.000 0.432 298 K N -0.186 120.202 120.400 -0.021 0.000 2.001 298 K HA -0.245 4.075 4.320 0.000 0.000 0.214 298 K C 2.078 178.677 176.600 -0.002 0.000 1.050 298 K CA 1.721 58.000 56.287 -0.013 0.000 0.934 298 K CB -0.527 32.066 32.500 0.155 0.000 0.718 298 K HN 0.492 nan 8.250 nan 0.000 0.443 299 A N 1.476 124.315 122.820 0.032 0.000 1.892 299 A HA -0.242 4.078 4.320 0.000 0.000 0.218 299 A C 2.332 179.933 177.584 0.029 0.000 1.188 299 A CA 2.322 54.404 52.037 0.074 0.000 0.631 299 A CB -0.794 18.310 19.000 0.173 0.000 0.822 299 A HN 0.265 nan 8.150 nan 0.000 0.447 300 S N -0.267 115.336 115.700 -0.162 0.000 2.353 300 S HA -0.074 4.396 4.470 0.000 0.000 0.222 300 S C 2.347 176.896 174.600 -0.085 0.000 1.035 300 S CA 1.372 59.452 58.200 -0.200 0.000 1.025 300 S CB -0.601 62.342 63.200 -0.427 0.000 0.902 300 S HN 0.860 nan 8.310 nan 0.000 0.440 301 A N 1.478 124.248 122.820 -0.082 0.000 1.933 301 A HA 0.096 4.416 4.320 0.000 0.000 0.218 301 A C 2.336 179.955 177.584 0.058 0.000 1.175 301 A CA 1.737 53.779 52.037 0.008 0.000 0.628 301 A CB -1.033 17.955 19.000 -0.020 0.000 0.814 301 A HN 0.522 nan 8.150 nan 0.000 0.444 302 A N -1.197 121.673 122.820 0.084 0.000 1.930 302 A HA -0.151 4.169 4.320 0.000 0.000 0.217 302 A C 2.291 179.857 177.584 -0.029 0.000 1.175 302 A CA 1.577 53.532 52.037 -0.137 0.000 0.627 302 A CB -1.234 17.330 19.000 -0.727 0.000 0.815 302 A HN 0.578 nan 8.150 nan 0.000 0.443 303 C N -0.877 118.529 119.300 0.176 0.000 2.429 303 C HA -0.089 4.371 4.460 0.000 0.000 0.277 303 C C 2.923 177.942 174.990 0.048 0.000 1.262 303 C CA 1.163 60.342 59.018 0.269 0.000 1.733 303 C CB -1.251 26.610 27.740 0.202 0.000 2.010 303 C HN 0.602 nan 8.230 nan 0.000 0.483 304 R N 0.793 121.236 120.500 -0.096 0.000 2.092 304 R HA -0.082 4.258 4.340 0.000 0.000 0.231 304 R C 2.373 178.410 176.300 -0.438 0.000 1.119 304 R CA 1.503 57.452 56.100 -0.253 0.000 0.970 304 R CB -0.512 29.594 30.300 -0.324 0.000 0.864 304 R HN 0.540 nan 8.270 nan 0.000 0.440 305 A N 1.295 123.807 122.820 -0.514 0.000 1.933 305 A HA -0.088 4.232 4.320 0.000 0.000 0.218 305 A C 2.203 179.739 177.584 -0.081 0.000 1.175 305 A CA 1.724 53.582 52.037 -0.299 0.000 0.628 305 A CB -0.405 18.513 19.000 -0.136 0.000 0.814 305 A HN 0.386 nan 8.150 nan 0.000 0.444 306 A N -1.330 121.476 122.820 -0.023 0.000 2.251 306 A HA 0.305 4.625 4.320 0.000 0.000 0.209 306 A C 0.912 178.512 177.584 0.027 0.000 1.187 306 A CA 0.698 52.757 52.037 0.038 0.000 0.823 306 A CB -0.422 18.658 19.000 0.134 0.000 0.846 306 A HN 0.489 nan 8.150 nan 0.000 0.486 307 K N -0.729 119.675 120.400 0.006 0.000 3.148 307 K HA -0.160 4.160 4.320 0.000 0.000 0.267 307 K C -0.723 175.891 176.600 0.023 0.000 0.996 307 K CA 0.424 56.719 56.287 0.013 0.000 0.737 307 K CB -1.963 30.549 32.500 0.019 0.000 1.308 307 K HN 0.557 nan 8.250 nan 0.000 0.470 308 L N 1.342 122.587 121.223 0.036 0.000 2.397 308 L HA 0.101 4.441 4.340 0.000 0.000 0.271 308 L C 0.911 177.795 176.870 0.023 0.000 1.148 308 L CA -0.387 54.475 54.840 0.037 0.000 0.825 308 L CB 0.537 42.637 42.059 0.068 0.000 1.117 308 L HN 0.134 nan 8.230 nan 0.000 0.456 309 Q N 1.490 121.296 119.800 0.011 0.000 2.230 309 Q HA 0.180 4.520 4.340 0.000 0.000 0.253 309 Q C -0.493 175.501 176.000 -0.010 0.000 0.919 309 Q CA -0.560 55.243 55.803 0.001 0.000 0.908 309 Q CB 1.268 30.002 28.738 -0.006 0.000 1.245 309 Q HN 0.470 nan 8.270 nan 0.000 0.437 310 D N -0.013 120.381 120.400 -0.010 0.000 2.689 310 D HA -0.168 4.472 4.640 0.000 0.000 0.237 310 D C -0.752 175.537 176.300 -0.018 0.000 1.148 310 D CA 0.408 54.397 54.000 -0.018 0.000 0.656 310 D CB -1.294 39.481 40.800 -0.042 0.000 1.050 310 D HN 0.482 nan 8.370 nan 0.000 0.426 311 C N -0.022 119.279 119.300 0.001 0.000 2.676 311 C HA 0.482 4.942 4.460 0.000 0.000 0.416 311 C C 1.330 176.329 174.990 0.014 0.000 1.299 311 C CA 0.193 59.213 59.018 0.003 0.000 2.048 311 C CB 0.528 28.281 27.740 0.022 0.000 2.713 311 C HN 0.422 nan 8.230 nan 0.000 0.624 315 V N 3.914 123.881 119.914 0.088 0.000 2.540 315 V HA 0.502 4.622 4.120 0.000 0.000 0.302 315 V C -0.100 175.928 176.094 -0.110 0.000 1.035 315 V CA -0.460 61.871 62.300 0.052 0.000 0.873 315 V CB 1.826 33.762 31.823 0.188 0.000 0.992 315 V HN 0.808 nan 8.190 nan 0.000 0.428 316 N N 2.414 120.999 118.700 -0.192 0.000 2.683 316 N HA 0.391 5.131 4.740 0.000 0.000 0.220 316 N C 1.428 176.924 175.510 -0.023 0.000 1.163 316 N CA 0.678 53.427 53.050 -0.502 0.000 1.149 316 N CB -0.127 38.008 38.487 -0.587 0.000 1.495 316 N HN 0.691 nan 8.380 nan 0.000 0.550 317 G N 0.251 109.082 108.800 0.051 0.000 2.722 317 G HA2 -0.048 3.912 3.960 0.000 0.000 0.201 317 G HA3 -0.048 3.912 3.960 0.000 0.000 0.201 317 G C 0.204 175.008 174.900 -0.161 0.000 1.926 317 G CA 0.633 45.791 45.100 0.096 0.000 0.872 317 G HN 0.500 nan 8.290 nan 0.000 0.581 318 D N -0.018 120.168 120.400 -0.356 0.000 2.350 318 D HA 0.053 4.693 4.640 0.000 0.000 0.213 318 D C 0.247 176.415 176.300 -0.219 0.000 1.031 318 D CA -0.156 53.383 54.000 -0.769 0.000 0.861 318 D CB -0.126 40.138 40.800 -0.893 0.000 0.926 318 D HN 0.135 nan 8.370 nan 0.000 0.520 319 D N 0.775 121.116 120.400 -0.098 0.000 2.390 319 D HA 0.167 4.807 4.640 0.000 0.000 0.249 319 D C -0.628 175.683 176.300 0.018 0.000 1.144 319 D CA 0.002 53.992 54.000 -0.017 0.000 0.880 319 D CB 0.941 41.723 40.800 -0.030 0.000 1.182 319 D HN 0.067 nan 8.370 nan 0.000 0.451 320 L N 4.003 125.267 121.223 0.068 0.000 2.464 320 L HA 0.409 4.750 4.340 0.000 0.000 0.266 320 L C -1.690 175.179 176.870 -0.002 0.000 0.965 320 L CA -0.669 54.218 54.840 0.079 0.000 0.833 320 L CB 2.048 44.224 42.059 0.195 0.000 1.296 320 L HN 0.104 nan 8.230 nan 0.000 0.405 321 V N 4.884 124.754 119.914 -0.075 0.000 2.638 321 V HA 0.579 4.699 4.120 0.000 0.000 0.306 321 V C -0.340 175.576 176.094 -0.297 0.000 1.052 321 V CA -0.660 61.520 62.300 -0.200 0.000 0.885 321 V CB 2.129 33.880 31.823 -0.120 0.000 0.999 321 V HN 0.503 nan 8.190 nan 0.000 0.424 322 V N 5.542 125.075 119.914 -0.634 0.000 2.628 322 V HA 0.614 4.734 4.120 0.000 0.000 0.306 322 V C -0.474 175.380 176.094 -0.400 0.000 1.045 322 V CA -0.470 61.477 62.300 -0.588 0.000 0.905 322 V CB 2.121 33.358 31.823 -0.977 0.000 0.997 322 V HN 0.739 nan 8.190 nan 0.000 0.436 323 I N 4.290 124.753 120.570 -0.179 0.000 2.533 323 I HA 0.702 4.872 4.170 0.000 0.000 0.290 323 I C -0.311 175.753 176.117 -0.088 0.000 1.056 323 I CA -0.330 60.922 61.300 -0.081 0.000 1.057 323 I CB 1.925 39.908 38.000 -0.028 0.000 1.240 323 I HN 0.900 nan 8.210 nan 0.000 0.423 324 C N 2.071 121.316 119.300 -0.092 0.000 3.316 324 C HA 0.576 5.036 4.460 0.000 0.000 0.360 324 C C -0.748 174.169 174.990 -0.123 0.000 1.560 324 C CA -0.907 58.062 59.018 -0.081 0.000 1.229 324 C CB 1.811 29.542 27.740 -0.015 0.000 1.823 324 C HN 0.618 nan 8.230 nan 0.000 0.440 325 E N 1.658 121.807 120.200 -0.086 0.000 2.289 325 E HA 0.331 4.681 4.350 0.000 0.000 0.278 325 E C -0.087 176.489 176.600 -0.040 0.000 1.032 325 E CA 0.446 56.794 56.400 -0.086 0.000 0.854 325 E CB 1.759 31.422 29.700 -0.062 0.000 1.046 325 E HN 0.701 nan 8.360 nan 0.000 0.409 326 S N 1.714 117.402 115.700 -0.019 0.000 2.549 326 S HA 0.274 4.745 4.470 0.000 0.000 0.279 326 S C 0.557 175.177 174.600 0.034 0.000 1.321 326 S CA -0.035 58.200 58.200 0.059 0.000 1.054 326 S CB 0.599 63.906 63.200 0.178 0.000 0.899 326 S HN 0.517 nan 8.310 nan 0.000 0.497 327 A N 3.724 126.568 122.820 0.039 0.000 2.423 327 A HA 0.631 4.951 4.320 0.000 0.000 0.246 327 A C 0.951 178.547 177.584 0.019 0.000 1.278 327 A CA 0.238 52.286 52.037 0.019 0.000 0.903 327 A CB -0.946 18.063 19.000 0.014 0.000 0.997 327 A HN 1.784 nan 8.150 nan 0.000 0.510 328 G N -1.594 107.226 108.800 0.032 0.000 2.525 328 G HA2 0.134 4.094 3.960 0.000 0.000 0.685 328 G HA3 0.134 4.094 3.960 0.000 0.000 0.685 328 G C 0.511 175.434 174.900 0.037 0.000 1.285 328 G CA 0.216 45.320 45.100 0.008 0.000 0.849 328 G HN 1.058 nan 8.290 nan 0.000 0.653 329 T N -1.773 112.777 114.554 -0.007 0.000 2.684 329 T HA -0.169 4.181 4.350 0.000 0.000 0.267 329 T C 2.005 176.739 174.700 0.057 0.000 1.036 329 T CA 2.267 64.393 62.100 0.043 0.000 1.148 329 T CB -0.198 68.641 68.868 -0.049 0.000 0.863 329 T HN 0.495 nan 8.240 nan 0.000 0.436 330 Q N 0.996 120.808 119.800 0.020 0.000 2.119 330 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 330 Q C 2.285 178.295 176.000 0.017 0.000 0.972 330 Q CA 1.618 57.430 55.803 0.016 0.000 0.847 330 Q CB -0.365 28.375 28.738 0.004 0.000 0.903 330 Q HN 0.714 nan 8.270 nan 0.000 0.433 331 E N 0.367 120.578 120.200 0.018 0.000 2.106 331 E HA -0.131 4.219 4.350 0.000 0.000 0.192 331 E C 1.558 178.166 176.600 0.015 0.000 0.984 331 E CA 1.197 57.606 56.400 0.014 0.000 0.806 331 E CB -0.013 29.695 29.700 0.014 0.000 0.750 331 E HN 0.319 nan 8.360 nan 0.000 0.458 332 D N 0.240 120.662 120.400 0.036 0.000 2.123 332 D HA -0.083 4.557 4.640 0.000 0.000 0.200 332 D C 1.896 178.180 176.300 -0.027 0.000 0.976 332 D CA 1.316 55.326 54.000 0.016 0.000 0.831 332 D CB -0.392 40.457 40.800 0.082 0.000 0.974 332 D HN 0.188 nan 8.370 nan 0.000 0.469 333 A N 1.313 124.135 122.820 0.003 0.000 1.917 333 A HA -0.141 4.179 4.320 0.000 0.000 0.219 333 A C 2.322 179.887 177.584 -0.030 0.000 1.182 333 A CA 2.468 54.495 52.037 -0.016 0.000 0.633 333 A CB -0.692 18.314 19.000 0.010 0.000 0.819 333 A HN 0.259 nan 8.150 nan 0.000 0.448 334 A N -1.057 121.752 122.820 -0.017 0.000 1.873 334 A HA -0.018 4.302 4.320 0.000 0.000 0.215 334 A C 2.445 180.015 177.584 -0.022 0.000 1.186 334 A CA 1.890 53.919 52.037 -0.014 0.000 0.616 334 A CB -0.962 18.035 19.000 -0.005 0.000 0.823 334 A HN 0.435 nan 8.150 nan 0.000 0.442 335 S N -0.147 115.535 115.700 -0.030 0.000 2.365 335 S HA -0.161 4.309 4.470 0.000 0.000 0.225 335 S C 1.894 176.460 174.600 -0.055 0.000 1.039 335 S CA 1.436 59.617 58.200 -0.032 0.000 1.033 335 S CB -0.405 62.769 63.200 -0.044 0.000 0.887 335 S HN 0.413 nan 8.310 nan 0.000 0.447 336 L N 1.577 122.707 121.223 -0.154 0.000 1.990 336 L HA -0.134 4.206 4.340 0.000 0.000 0.213 336 L C 2.475 179.321 176.870 -0.040 0.000 1.072 336 L CA 1.850 56.542 54.840 -0.247 0.000 0.755 336 L CB -1.218 40.656 42.059 -0.309 0.000 0.889 336 L HN 0.351 nan 8.230 nan 0.000 0.432 337 R N -1.279 119.208 120.500 -0.023 0.000 2.105 337 R HA -0.149 4.191 4.340 0.000 0.000 0.239 337 R C 2.157 178.469 176.300 0.020 0.000 1.135 337 R CA 1.217 57.325 56.100 0.013 0.000 0.967 337 R CB -0.411 29.889 30.300 0.000 0.000 0.861 337 R HN 0.236 nan 8.270 nan 0.000 0.442 338 V N 0.707 120.630 119.914 0.015 0.000 2.427 338 V HA -0.231 3.889 4.120 0.000 0.000 0.248 338 V C 1.876 177.968 176.094 -0.003 0.000 1.051 338 V CA 1.604 63.903 62.300 -0.001 0.000 1.048 338 V CB -0.531 31.295 31.823 0.005 0.000 0.666 338 V HN 0.210 nan 8.190 nan 0.000 0.456 339 F N 1.468 121.355 119.950 -0.106 0.000 2.046 339 F HA -0.278 4.249 4.527 0.000 0.000 0.297 339 F C 2.786 178.506 175.800 -0.133 0.000 1.123 339 F CA 2.486 60.416 58.000 -0.117 0.000 1.199 339 F CB -0.746 38.167 39.000 -0.144 0.000 0.972 339 F HN 0.186 nan 8.300 nan 0.000 0.474 340 T N -0.919 113.703 114.554 0.113 0.000 2.929 340 T HA -0.176 4.174 4.350 0.000 0.000 0.271 340 T C 1.721 176.387 174.700 -0.057 0.000 1.085 340 T CA 1.873 64.010 62.100 0.062 0.000 1.125 340 T CB -0.514 68.539 68.868 0.308 0.000 0.874 340 T HN 0.558 nan 8.240 nan 0.000 0.494 341 E N 0.854 121.006 120.200 -0.081 0.000 2.028 341 E HA 0.160 4.510 4.350 0.000 0.000 0.191 341 E C 1.524 177.987 176.600 -0.229 0.000 0.988 341 E CA 0.659 56.992 56.400 -0.110 0.000 0.799 341 E CB -0.210 29.440 29.700 -0.082 0.000 0.755 341 E HN 0.682 nan 8.360 nan 0.000 0.447 345 R N -0.032 120.333 120.500 -0.224 0.000 2.120 345 R HA 0.054 4.394 4.340 0.000 0.000 0.234 345 R C 0.886 177.091 176.300 -0.158 0.000 1.123 345 R CA 1.470 57.424 56.100 -0.244 0.000 0.975 345 R CB -0.226 29.827 30.300 -0.411 0.000 0.866 345 R HN 0.484 nan 8.270 nan 0.000 0.446 346 Y N -0.192 120.056 120.300 -0.088 0.000 2.477 346 Y HA 0.119 4.669 4.550 0.000 0.000 0.303 346 Y C 0.964 176.821 175.900 -0.071 0.000 1.202 346 Y CA 0.230 58.264 58.100 -0.110 0.000 1.282 346 Y CB -0.097 38.317 38.460 -0.076 0.000 1.071 346 Y HN 0.031 nan 8.280 nan 0.000 0.510 347 S N -0.569 115.176 115.700 0.076 0.000 3.696 347 S HA -0.169 4.301 4.470 0.000 0.000 0.302 347 S C 0.063 174.703 174.600 0.067 0.000 1.182 347 S CA 0.480 58.718 58.200 0.064 0.000 0.857 347 S CB -1.484 61.740 63.200 0.041 0.000 0.960 347 S HN 0.685 nan 8.310 nan 0.000 0.559 348 A N 1.616 124.493 122.820 0.096 0.000 3.297 348 A HA 0.604 4.924 4.320 0.000 0.000 0.304 348 A C -2.009 175.712 177.584 0.228 0.000 0.963 348 A CA -0.896 51.231 52.037 0.151 0.000 0.935 348 A CB 0.741 19.869 19.000 0.214 0.000 1.093 348 A HN 0.475 nan 8.150 nan 0.000 0.480 349 P HA 0.241 nan 4.420 nan 0.000 0.271 349 P C -2.900 174.483 177.300 0.138 0.000 1.218 349 P CA -0.925 62.248 63.100 0.121 0.000 0.780 349 P CB 0.789 32.492 31.700 0.005 0.000 0.901 350 P HA 0.099 nan 4.420 nan 0.000 0.277 350 P C 0.714 177.960 177.300 -0.090 0.000 1.240 350 P CA 0.040 63.087 63.100 -0.089 0.000 0.798 350 P CB 0.954 32.634 31.700 -0.033 0.000 0.979 351 G N 2.185 110.905 108.800 -0.134 0.000 2.624 351 G HA2 0.005 3.965 3.960 0.000 0.000 0.216 351 G HA3 0.005 3.965 3.960 0.000 0.000 0.216 351 G C -0.044 174.813 174.900 -0.072 0.000 1.274 351 G CA 0.135 45.187 45.100 -0.080 0.000 0.856 351 G HN 0.671 nan 8.290 nan 0.000 0.555 352 D N 1.340 121.693 120.400 -0.080 0.000 2.217 352 D HA 0.397 5.037 4.640 0.000 0.000 0.243 352 D C -2.931 173.340 176.300 -0.049 0.000 1.054 352 D CA -1.825 52.144 54.000 -0.051 0.000 0.838 352 D CB 1.632 42.409 40.800 -0.039 0.000 1.162 352 D HN -0.028 nan 8.370 nan 0.000 0.472 353 P HA 0.071 nan 4.420 nan 0.000 0.261 353 P C -2.199 175.121 177.300 0.033 0.000 1.173 353 P CA -0.498 62.614 63.100 0.020 0.000 0.760 353 P CB -0.182 31.530 31.700 0.020 0.000 0.783 354 P HA 0.074 nan 4.420 nan 0.000 0.271 354 P C -0.837 176.477 177.300 0.023 0.000 1.216 354 P CA 0.056 63.223 63.100 0.112 0.000 0.771 354 P CB 0.784 32.636 31.700 0.254 0.000 0.864 355 Q N 2.895 122.718 119.800 0.038 0.000 2.333 355 Q HA 0.432 4.772 4.340 0.000 0.000 0.267 355 Q C -2.379 173.622 176.000 0.002 0.000 1.012 355 Q CA -2.090 53.717 55.803 0.007 0.000 0.824 355 Q CB 1.501 30.253 28.738 0.024 0.000 1.290 355 Q HN 0.357 nan 8.270 nan 0.000 0.449 356 P HA 0.090 nan 4.420 nan 0.000 0.268 356 P C -0.445 176.743 177.300 -0.187 0.000 1.204 356 P CA 0.118 63.139 63.100 -0.132 0.000 0.768 356 P CB 0.818 32.419 31.700 -0.164 0.000 0.842 357 E N 1.914 121.975 120.200 -0.232 0.000 2.199 357 E HA 0.215 4.565 4.350 0.000 0.000 0.269 357 E C -0.466 175.973 176.600 -0.269 0.000 0.899 357 E CA -0.385 55.916 56.400 -0.166 0.000 0.772 357 E CB 1.343 31.025 29.700 -0.030 0.000 1.155 357 E HN 0.448 nan 8.360 nan 0.000 0.408 358 Y N -0.084 120.352 120.300 0.227 0.000 2.481 358 Y HA 0.153 4.703 4.550 0.000 0.000 0.247 358 Y C 0.399 176.516 175.900 0.362 0.000 1.151 358 Y CA -0.388 57.912 58.100 0.333 0.000 1.238 358 Y CB 0.997 39.564 38.460 0.178 0.000 1.179 358 Y HN 0.269 nan 8.280 nan 0.000 0.524 359 D N 0.712 121.242 120.400 0.217 0.000 2.464 359 D HA 0.142 4.782 4.640 0.000 0.000 0.243 359 D C 0.997 177.118 176.300 -0.298 0.000 1.104 359 D CA -0.115 53.896 54.000 0.019 0.000 0.883 359 D CB 0.749 41.572 40.800 0.037 0.000 1.050 359 D HN 0.136 nan 8.370 nan 0.000 0.524 360 L N 2.930 123.683 121.223 -0.784 0.000 2.085 360 L HA -0.240 4.100 4.340 0.000 0.000 0.218 360 L C 1.928 178.490 176.870 -0.514 0.000 1.080 360 L CA 1.784 55.975 54.840 -1.083 0.000 0.776 360 L CB 0.002 41.209 42.059 -1.420 0.000 0.891 360 L HN 0.597 nan 8.230 nan 0.000 0.437 361 E N -0.152 119.848 120.200 -0.332 0.000 2.153 361 E HA -0.229 4.121 4.350 0.000 0.000 0.194 361 E C 2.035 178.540 176.600 -0.158 0.000 0.988 361 E CA 0.905 57.181 56.400 -0.207 0.000 0.811 361 E CB -0.090 29.528 29.700 -0.136 0.000 0.746 361 E HN 0.616 nan 8.360 nan 0.000 0.466 362 L N 1.039 122.176 121.223 -0.143 0.000 2.610 362 L HA 0.140 4.480 4.340 0.000 0.000 0.232 362 L C 0.561 177.375 176.870 -0.092 0.000 1.149 362 L CA -0.048 54.738 54.840 -0.090 0.000 0.872 362 L CB 0.012 42.042 42.059 -0.049 0.000 0.992 362 L HN 0.128 nan 8.230 nan 0.000 0.447 363 I N 0.339 120.825 120.570 -0.139 0.000 2.301 363 I HA 0.096 4.266 4.170 0.000 0.000 0.292 363 I C -0.026 176.033 176.117 -0.096 0.000 1.046 363 I CA 0.109 61.341 61.300 -0.113 0.000 1.282 363 I CB 1.124 39.032 38.000 -0.154 0.000 1.409 363 I HN -0.076 nan 8.210 nan 0.000 0.484 364 T N 4.987 119.505 114.554 -0.060 0.000 2.749 364 T HA 0.373 4.723 4.350 0.000 0.000 0.287 364 T C -0.017 174.664 174.700 -0.032 0.000 0.970 364 T CA -0.575 61.498 62.100 -0.046 0.000 0.980 364 T CB 0.976 69.822 68.868 -0.037 0.000 0.924 364 T HN 0.704 nan 8.240 nan 0.000 0.456 365 S N 1.029 116.712 115.700 -0.029 0.000 2.526 365 S HA 0.423 4.893 4.470 0.000 0.000 0.293 365 S C 0.381 174.980 174.600 -0.002 0.000 1.092 365 S CA -0.730 57.458 58.200 -0.020 0.000 0.980 365 S CB 0.723 63.902 63.200 -0.035 0.000 1.048 365 S HN 0.905 nan 8.310 nan 0.000 0.483 366 C N 2.113 121.414 119.300 0.002 0.000 4.268 366 C HA -0.167 4.293 4.460 0.000 0.000 0.299 366 C C 1.387 176.408 174.990 0.051 0.000 1.429 366 C CA 0.702 59.732 59.018 0.020 0.000 2.018 366 C CB -3.312 24.433 27.740 0.009 0.000 1.277 366 C HN 1.582 nan 8.230 nan 0.000 0.767 367 S N -2.053 113.666 115.700 0.033 0.000 3.261 367 S HA -0.191 4.279 4.470 0.000 0.000 0.287 367 S C 0.323 174.945 174.600 0.036 0.000 1.281 367 S CA 1.315 59.532 58.200 0.029 0.000 1.053 367 S CB -0.869 62.359 63.200 0.046 0.000 1.251 367 S HN 1.005 nan 8.310 nan 0.000 0.659 368 S N 1.113 116.843 115.700 0.050 0.000 2.709 368 S HA 0.807 5.277 4.470 0.000 0.000 0.302 368 S C -0.290 174.316 174.600 0.009 0.000 1.127 368 S CA -0.630 57.611 58.200 0.070 0.000 0.905 368 S CB 1.962 65.271 63.200 0.182 0.000 1.151 368 S HN 0.687 nan 8.310 nan 0.000 0.510 369 N N -1.568 117.128 118.700 -0.006 0.000 2.610 369 N HA 0.570 5.310 4.740 0.000 0.000 0.264 369 N C -1.663 173.779 175.510 -0.113 0.000 1.348 369 N CA -0.823 52.183 53.050 -0.073 0.000 0.819 369 N CB 0.641 39.074 38.487 -0.090 0.000 1.521 369 N HN 0.306 nan 8.380 nan 0.000 0.497 370 V N 0.099 119.912 119.914 -0.168 0.000 2.686 370 V HA 0.734 4.854 4.120 0.000 0.000 0.295 370 V C 0.203 176.143 176.094 -0.257 0.000 1.057 370 V CA -0.265 61.910 62.300 -0.209 0.000 1.012 370 V CB 1.017 32.723 31.823 -0.195 0.000 1.006 370 V HN 0.868 nan 8.190 nan 0.000 0.477 371 S N 2.193 117.655 115.700 -0.397 0.000 2.638 371 S HA 0.804 5.274 4.470 0.000 0.000 0.274 371 S C -1.322 173.081 174.600 -0.327 0.000 1.157 371 S CA -0.491 57.484 58.200 -0.376 0.000 0.826 371 S CB 2.035 64.965 63.200 -0.451 0.000 1.139 371 S HN 0.449 nan 8.310 nan 0.000 0.474 372 V N 1.274 121.088 119.914 -0.167 0.000 2.815 372 V HA 1.033 5.153 4.120 0.000 0.000 0.314 372 V C 0.340 176.320 176.094 -0.189 0.000 1.064 372 V CA -0.094 62.039 62.300 -0.278 0.000 0.952 372 V CB 1.171 32.710 31.823 -0.473 0.000 1.020 372 V HN 1.261 nan 8.190 nan 0.000 0.439 373 A N 1.547 124.096 122.820 -0.452 0.000 2.515 373 A HA 0.852 5.172 4.320 0.000 0.000 0.299 373 A C -1.502 175.553 177.584 -0.881 0.000 1.179 373 A CA -0.610 51.014 52.037 -0.688 0.000 0.656 373 A CB 1.737 20.216 19.000 -0.869 0.000 1.306 373 A HN 0.857 nan 8.150 nan 0.000 0.459 374 H N 0.539 119.305 119.070 -0.506 0.000 2.690 374 H HA 0.427 4.983 4.556 0.000 0.000 0.368 374 H C -1.037 174.099 175.328 -0.321 0.000 1.150 374 H CA -0.264 55.534 56.048 -0.415 0.000 1.174 374 H CB 1.900 31.367 29.762 -0.491 0.000 1.684 374 H HN 0.926 nan 8.280 nan 0.000 0.538 375 D N 0.488 120.890 120.400 0.003 0.000 2.506 375 D HA 0.213 4.853 4.640 0.000 0.000 0.272 375 D C 1.130 177.576 176.300 0.244 0.000 1.214 375 D CA -0.324 53.731 54.000 0.091 0.000 1.067 375 D CB 0.813 41.641 40.800 0.046 0.000 1.117 375 D HN 0.454 nan 8.370 nan 0.000 0.578 376 A N 0.550 123.470 122.820 0.167 0.000 1.869 376 A HA -0.250 4.070 4.320 0.000 0.000 0.218 376 A C 2.222 179.870 177.584 0.107 0.000 1.203 376 A CA 3.585 55.687 52.037 0.109 0.000 0.638 376 A CB -1.508 17.523 19.000 0.052 0.000 0.831 376 A HN 0.756 nan 8.150 nan 0.000 0.450 377 S N -1.299 114.449 115.700 0.080 0.000 2.493 377 S HA 0.205 4.675 4.470 0.000 0.000 0.243 377 S C 1.553 176.193 174.600 0.065 0.000 0.991 377 S CA 1.590 59.826 58.200 0.059 0.000 0.957 377 S CB -0.664 62.565 63.200 0.048 0.000 0.756 377 S HN 2.223 nan 8.310 nan 0.000 0.521 378 G N 1.105 109.967 108.800 0.104 0.000 2.176 378 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 378 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 378 G C -0.016 174.917 174.900 0.056 0.000 0.986 378 G CA 0.171 45.311 45.100 0.067 0.000 0.643 378 G HN 1.002 nan 8.290 nan 0.000 0.522 379 K N 0.572 121.016 120.400 0.074 0.000 2.180 379 K HA 0.537 4.857 4.320 0.000 0.000 0.251 379 K C 0.284 176.940 176.600 0.093 0.000 1.014 379 K CA -0.598 55.735 56.287 0.077 0.000 0.913 379 K CB 0.824 33.354 32.500 0.050 0.000 1.008 379 K HN 0.234 nan 8.250 nan 0.000 0.490 380 R N 0.933 121.458 120.500 0.042 0.000 2.389 380 R HA 0.219 4.559 4.340 0.000 0.000 0.295 380 R C -0.817 175.355 176.300 -0.214 0.000 1.075 380 R CA -0.574 55.422 56.100 -0.172 0.000 1.005 380 R CB 1.083 31.258 30.300 -0.209 0.000 0.987 380 R HN 0.368 nan 8.270 nan 0.000 0.452 381 V N 4.741 124.444 119.914 -0.351 0.000 2.443 381 V HA 0.237 4.357 4.120 0.000 0.000 0.293 381 V C -1.028 174.937 176.094 -0.215 0.000 1.021 381 V CA -0.912 61.275 62.300 -0.190 0.000 0.848 381 V CB 1.188 32.931 31.823 -0.134 0.000 0.998 381 V HN 0.598 nan 8.190 nan 0.000 0.424 382 Y N 5.541 125.845 120.300 0.007 0.000 2.313 382 Y HA 0.631 5.181 4.550 0.000 0.000 0.332 382 Y C 0.140 176.094 175.900 0.090 0.000 1.071 382 Y CA -0.289 57.813 58.100 0.004 0.000 1.169 382 Y CB 1.019 39.439 38.460 -0.066 0.000 1.192 382 Y HN 0.741 nan 8.280 nan 0.000 0.487 383 Y N 0.742 121.080 120.300 0.063 0.000 2.705 383 Y HA 0.799 5.349 4.550 0.000 0.000 0.332 383 Y C -1.997 173.950 175.900 0.078 0.000 1.157 383 Y CA -1.915 56.215 58.100 0.050 0.000 1.091 383 Y CB 1.069 39.526 38.460 -0.005 0.000 1.301 383 Y HN 0.429 nan 8.280 nan 0.000 0.488 384 L N 1.702 122.957 121.223 0.053 0.000 2.307 384 L HA 0.770 5.110 4.340 0.000 0.000 0.284 384 L C -0.688 176.323 176.870 0.235 0.000 1.023 384 L CA 0.223 55.085 54.840 0.037 0.000 0.810 384 L CB 1.766 43.901 42.059 0.127 0.000 1.231 384 L HN 1.000 nan 8.230 nan 0.000 0.423 385 T N 3.573 118.212 114.554 0.142 0.000 2.742 385 T HA 0.830 5.180 4.350 0.000 0.000 0.282 385 T C -1.145 173.638 174.700 0.139 0.000 1.025 385 T CA -0.929 61.333 62.100 0.270 0.000 1.020 385 T CB 1.840 70.842 68.868 0.224 0.000 1.317 385 T HN 0.756 nan 8.240 nan 0.000 0.538 386 R N -0.163 120.351 120.500 0.023 0.000 2.728 386 R HA 0.450 4.790 4.340 0.000 0.000 0.274 386 R C -1.940 174.175 176.300 -0.308 0.000 1.032 386 R CA -0.952 55.062 56.100 -0.145 0.000 0.866 386 R CB 0.722 30.885 30.300 -0.229 0.000 1.263 386 R HN 0.589 nan 8.270 nan 0.000 0.475 387 D N 2.435 122.661 120.400 -0.290 0.000 2.455 387 D HA 0.043 4.683 4.640 0.000 0.000 0.241 387 D C -1.390 174.540 176.300 -0.618 0.000 1.138 387 D CA -1.321 52.461 54.000 -0.364 0.000 0.877 387 D CB 1.274 41.939 40.800 -0.225 0.000 1.187 387 D HN 0.420 nan 8.370 nan 0.000 0.451 388 P HA -0.000 nan 4.420 nan 0.000 0.249 388 P C 1.092 178.073 177.300 -0.532 0.000 1.229 388 P CA 0.095 62.545 63.100 -1.082 0.000 0.788 388 P CB 0.314 31.205 31.700 -1.347 0.000 1.072 389 T N 0.235 114.586 114.554 -0.338 0.000 2.580 389 T HA -0.158 4.192 4.350 0.000 0.000 0.265 389 T C 1.833 176.457 174.700 -0.127 0.000 1.063 389 T CA 2.556 64.551 62.100 -0.176 0.000 1.170 389 T CB -1.282 67.525 68.868 -0.102 0.000 0.863 389 T HN 0.180 nan 8.240 nan 0.000 0.418 390 T N 2.343 116.830 114.554 -0.110 0.000 2.684 390 T HA -0.069 4.281 4.350 0.000 0.000 0.267 390 T C -0.562 174.096 174.700 -0.071 0.000 1.036 390 T CA 1.399 63.467 62.100 -0.054 0.000 1.148 390 T CB -1.181 67.688 68.868 0.001 0.000 0.863 390 T HN 0.342 nan 8.240 nan 0.000 0.436 391 P HA 0.023 nan 4.420 nan 0.000 0.218 391 P C 1.446 178.759 177.300 0.022 0.000 1.148 391 P CA 0.830 63.914 63.100 -0.027 0.000 0.822 391 P CB -0.123 31.537 31.700 -0.065 0.000 0.784 392 L N -1.162 120.029 121.223 -0.054 0.000 2.023 392 L HA -0.125 4.215 4.340 0.000 0.000 0.205 392 L C 2.521 179.409 176.870 0.031 0.000 1.073 392 L CA 1.497 56.329 54.840 -0.014 0.000 0.745 392 L CB -1.354 40.664 42.059 -0.068 0.000 0.900 392 L HN -0.071 nan 8.230 nan 0.000 0.435 393 A N 0.526 123.359 122.820 0.021 0.000 1.884 393 A HA -0.278 4.042 4.320 0.000 0.000 0.219 393 A C 2.360 180.009 177.584 0.109 0.000 1.197 393 A CA 2.128 54.204 52.037 0.066 0.000 0.637 393 A CB -0.676 18.344 19.000 0.033 0.000 0.827 393 A HN 0.361 nan 8.150 nan 0.000 0.450 394 R N -0.705 119.826 120.500 0.051 0.000 2.120 394 R HA -0.024 4.316 4.340 0.000 0.000 0.234 394 R C 2.466 178.886 176.300 0.200 0.000 1.123 394 R CA 1.036 57.177 56.100 0.069 0.000 0.975 394 R CB -0.491 29.789 30.300 -0.033 0.000 0.866 394 R HN 0.542 nan 8.270 nan 0.000 0.446 395 A N 1.669 124.611 122.820 0.203 0.000 1.883 395 A HA -0.154 4.166 4.320 0.000 0.000 0.217 395 A C 2.402 180.129 177.584 0.239 0.000 1.186 395 A CA 1.736 53.959 52.037 0.309 0.000 0.624 395 A CB -0.728 18.427 19.000 0.259 0.000 0.822 395 A HN 0.388 nan 8.150 nan 0.000 0.444 396 A N -0.924 121.981 122.820 0.142 0.000 1.842 396 A HA -0.238 4.082 4.320 0.000 0.000 0.217 396 A C 2.085 179.792 177.584 0.205 0.000 1.206 396 A CA 1.673 53.779 52.037 0.115 0.000 0.630 396 A CB -1.305 17.766 19.000 0.119 0.000 0.839 396 A HN 0.819 nan 8.150 nan 0.000 0.447 397 W N 0.959 122.294 121.300 0.059 0.000 2.290 397 W HA -0.243 4.417 4.660 0.000 0.000 0.328 397 W C 1.810 178.385 176.519 0.092 0.000 1.272 397 W CA 2.376 59.757 57.345 0.059 0.000 1.262 397 W CB -0.773 28.700 29.460 0.021 0.000 1.151 397 W HN 0.589 nan 8.180 nan 0.000 0.473 398 E N -1.032 119.467 120.200 0.499 0.000 2.510 398 E HA -0.130 4.220 4.350 0.000 0.000 0.202 398 E C 1.798 178.609 176.600 0.352 0.000 1.072 398 E CA 1.257 57.910 56.400 0.423 0.000 0.883 398 E CB -0.034 29.932 29.700 0.443 0.000 0.818 398 E HN 0.162 nan 8.360 nan 0.000 0.548 399 T N -0.344 114.368 114.554 0.263 0.000 3.044 399 T HA 0.109 4.459 4.350 0.000 0.000 0.255 399 T C 1.282 176.054 174.700 0.120 0.000 1.073 399 T CA 0.706 62.913 62.100 0.178 0.000 1.125 399 T CB 0.424 69.357 68.868 0.108 0.000 0.908 399 T HN 0.117 nan 8.240 nan 0.000 0.480 400 A N 1.495 124.365 122.820 0.083 0.000 2.708 400 A HA 0.549 4.869 4.320 0.000 0.000 0.293 400 A C 0.408 178.012 177.584 0.033 0.000 1.303 400 A CA -0.328 51.716 52.037 0.011 0.000 0.949 400 A CB 0.179 19.126 19.000 -0.088 0.000 1.121 400 A HN 0.048 nan 8.150 nan 0.000 0.542 401 R N -0.866 119.724 120.500 0.149 0.000 2.687 401 R HA 0.167 4.507 4.340 0.000 0.000 0.265 401 R C 0.394 176.866 176.300 0.287 0.000 1.048 401 R CA -0.338 55.907 56.100 0.243 0.000 0.884 401 R CB 0.531 31.024 30.300 0.322 0.000 1.258 401 R HN 0.562 nan 8.270 nan 0.000 0.469 402 H N 0.564 119.717 119.070 0.138 0.000 2.276 402 H HA 0.029 4.585 4.556 0.000 0.000 0.301 402 H C -0.494 174.922 175.328 0.146 0.000 1.073 402 H CA 1.562 57.687 56.048 0.128 0.000 1.311 402 H CB -0.317 29.497 29.762 0.086 0.000 1.379 402 H HN 0.554 nan 8.280 nan 0.000 0.494 403 T N 3.223 117.248 114.554 -0.883 0.000 0.582 403 T HA -0.071 4.279 4.350 0.000 0.000 0.769 403 T C -1.590 172.900 174.700 -0.350 0.000 0.992 403 T CA 0.476 62.244 62.100 -0.554 0.000 4.053 403 T CB -0.018 68.784 68.868 -0.109 0.000 2.289 403 T HN 0.459 nan 8.240 nan 0.000 0.395 404 P HA 0.079 nan 4.420 nan 0.000 0.222 404 P C 0.556 177.769 177.300 -0.145 0.000 1.147 404 P CA 0.817 63.793 63.100 -0.206 0.000 0.790 404 P CB 0.367 31.913 31.700 -0.256 0.000 0.780 405 V N 0.625 120.455 119.914 -0.139 0.000 2.588 405 V HA 0.355 4.475 4.120 0.000 0.000 0.304 405 V C -0.926 175.080 176.094 -0.147 0.000 1.042 405 V CA -0.892 61.331 62.300 -0.129 0.000 0.877 405 V CB 1.451 33.202 31.823 -0.119 0.000 0.996 405 V HN -0.166 nan 8.190 nan 0.000 0.425 406 N N 4.265 122.806 118.700 -0.265 0.000 3.229 406 N HA 0.146 4.886 4.740 0.000 0.000 0.275 406 N C 1.446 176.595 175.510 -0.602 0.000 1.225 406 N CA 0.407 53.137 53.050 -0.533 0.000 1.119 406 N CB 1.048 38.934 38.487 -1.002 0.000 1.392 406 N HN 0.828 nan 8.380 nan 0.000 0.520 407 S N 1.321 116.878 115.700 -0.239 0.000 2.389 407 S HA -0.257 4.213 4.470 0.000 0.000 0.231 407 S C 1.857 176.382 174.600 -0.124 0.000 1.052 407 S CA 1.133 59.249 58.200 -0.141 0.000 1.053 407 S CB -0.599 62.575 63.200 -0.044 0.000 0.886 407 S HN 0.793 nan 8.310 nan 0.000 0.456 408 W N 1.336 122.558 121.300 -0.131 0.000 2.318 408 W HA -0.121 4.539 4.660 0.000 0.000 0.313 408 W C 1.926 178.310 176.519 -0.224 0.000 1.221 408 W CA 0.799 58.011 57.345 -0.221 0.000 1.266 408 W CB -1.338 27.755 29.460 -0.611 0.000 1.150 408 W HN 0.407 nan 8.180 nan 0.000 0.496 409 L N 2.959 123.517 121.223 -1.108 0.000 2.131 409 L HA 0.100 4.440 4.340 0.000 0.000 0.210 409 L C 2.583 179.221 176.870 -0.387 0.000 1.092 409 L CA 2.585 56.843 54.840 -0.970 0.000 0.759 409 L CB -1.239 39.967 42.059 -1.421 0.000 0.903 409 L HN 0.060 nan 8.230 nan 0.000 0.435 410 G N -0.740 107.868 108.800 -0.320 0.000 2.404 410 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 410 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 410 G C 1.450 176.315 174.900 -0.059 0.000 1.174 410 G CA 0.674 45.669 45.100 -0.176 0.000 0.780 410 G HN 0.438 nan 8.290 nan 0.000 0.537 411 N N 0.623 119.355 118.700 0.053 0.000 2.188 411 N HA -0.017 4.723 4.740 0.000 0.000 0.184 411 N C 2.230 177.825 175.510 0.143 0.000 1.018 411 N CA 0.582 53.783 53.050 0.251 0.000 0.858 411 N CB -0.157 38.563 38.487 0.388 0.000 0.989 411 N HN 0.303 nan 8.380 nan 0.000 0.426 412 I N 1.099 121.712 120.570 0.072 0.000 2.264 412 I HA -0.178 3.992 4.170 0.000 0.000 0.248 412 I C 1.139 177.239 176.117 -0.029 0.000 1.111 412 I CA 0.735 62.050 61.300 0.025 0.000 1.382 412 I CB -0.006 38.076 38.000 0.135 0.000 1.060 412 I HN 0.019 nan 8.210 nan 0.000 0.418 416 A N 0.740 123.300 122.820 -0.433 0.000 1.917 416 A HA -0.156 4.164 4.320 0.000 0.000 0.219 416 A C -0.613 176.634 177.584 -0.562 0.000 1.182 416 A CA 2.114 53.851 52.037 -0.500 0.000 0.633 416 A CB -1.329 17.362 19.000 -0.516 0.000 0.819 416 A HN 0.322 nan 8.150 nan 0.000 0.448 417 P HA -0.015 nan 4.420 nan 0.000 0.226 417 P C 0.692 177.686 177.300 -0.510 0.000 1.153 417 P CA 1.347 64.139 63.100 -0.512 0.000 0.777 417 P CB -0.425 31.041 31.700 -0.390 0.000 0.794 418 T N -2.755 111.533 114.554 -0.443 0.000 2.918 418 T HA 0.084 4.434 4.350 0.000 0.000 0.302 418 T C 1.201 175.458 174.700 -0.737 0.000 1.045 418 T CA -0.586 61.223 62.100 -0.484 0.000 1.114 418 T CB 0.549 69.007 68.868 -0.684 0.000 0.965 418 T HN -0.087 nan 8.240 nan 0.000 0.540 419 L N 2.372 123.072 121.223 -0.872 0.000 2.012 419 L HA -0.043 4.297 4.340 0.000 0.000 0.210 419 L C 2.522 179.015 176.870 -0.629 0.000 1.073 419 L CA 1.753 55.959 54.840 -1.056 0.000 0.748 419 L CB -0.431 40.892 42.059 -1.227 0.000 0.891 419 L HN 0.947 nan 8.230 nan 0.000 0.431 420 W N -0.292 120.763 121.300 -0.408 0.000 2.407 420 W HA -0.031 4.629 4.660 -0.000 0.000 0.305 420 W C 2.200 178.546 176.519 -0.287 0.000 1.196 420 W CA 0.698 57.849 57.345 -0.324 0.000 1.311 420 W CB -1.498 27.814 29.460 -0.247 0.000 1.135 420 W HN 0.256 nan 8.180 nan 0.000 0.514 421 A N 1.552 123.805 122.820 -0.945 0.000 1.940 421 A HA -0.135 4.185 4.320 0.000 0.000 0.219 421 A C 1.749 179.096 177.584 -0.396 0.000 1.176 421 A CA 1.367 53.008 52.037 -0.659 0.000 0.631 421 A CB -0.852 17.596 19.000 -0.920 0.000 0.814 421 A HN 0.286 nan 8.150 nan 0.000 0.446 428 H N 0.779 119.998 119.070 0.249 0.000 2.319 428 H HA -0.053 4.503 4.556 0.000 0.000 0.297 428 H C 1.732 176.970 175.328 -0.149 0.000 1.097 428 H CA 2.094 58.177 56.048 0.059 0.000 1.285 428 H CB -0.365 29.260 29.762 -0.228 0.000 1.368 428 H HN 0.403 nan 8.280 nan 0.000 0.495 429 F N -0.807 119.270 119.950 0.212 0.000 2.270 429 F HA -0.025 4.502 4.527 0.000 0.000 0.295 429 F C 2.422 178.284 175.800 0.104 0.000 1.087 429 F CA 0.234 58.216 58.000 -0.029 0.000 1.365 429 F CB -0.563 38.151 39.000 -0.475 0.000 1.056 429 F HN 0.051 nan 8.300 nan 0.000 0.506 430 F N -0.088 120.034 119.950 0.286 0.000 2.365 430 F HA -0.155 4.372 4.527 0.000 0.000 0.300 430 F C 2.605 178.449 175.800 0.074 0.000 1.090 430 F CA 1.011 59.149 58.000 0.231 0.000 1.408 430 F CB -0.847 38.361 39.000 0.346 0.000 1.060 430 F HN -0.068 nan 8.300 nan 0.000 0.534 431 S N 0.477 116.281 115.700 0.174 0.000 2.336 431 S HA -0.164 4.306 4.470 0.000 0.000 0.214 431 S C 2.248 176.813 174.600 -0.057 0.000 1.032 431 S CA 1.432 59.640 58.200 0.014 0.000 1.001 431 S CB -0.495 62.677 63.200 -0.048 0.000 0.953 431 S HN 0.295 nan 8.310 nan 0.000 0.430 432 I N 1.701 122.186 120.570 -0.142 0.000 2.248 432 I HA -0.218 3.952 4.170 0.000 0.000 0.248 432 I C 2.177 178.266 176.117 -0.047 0.000 1.107 432 I CA 1.233 62.457 61.300 -0.126 0.000 1.373 432 I CB -0.415 37.480 38.000 -0.176 0.000 1.055 432 I HN 0.359 nan 8.210 nan 0.000 0.418 433 L N -0.127 121.080 121.223 -0.027 0.000 2.201 433 L HA -0.181 4.159 4.340 0.000 0.000 0.212 433 L C 2.444 179.289 176.870 -0.042 0.000 1.105 433 L CA 1.032 55.851 54.840 -0.035 0.000 0.775 433 L CB -0.350 41.643 42.059 -0.109 0.000 0.913 433 L HN 0.307 nan 8.230 nan 0.000 0.440 434 L N -0.726 120.477 121.223 -0.034 0.000 2.095 434 L HA -0.083 4.257 4.340 0.000 0.000 0.204 434 L C 2.879 179.734 176.870 -0.025 0.000 1.080 434 L CA 0.848 55.673 54.840 -0.025 0.000 0.759 434 L CB -0.584 41.466 42.059 -0.016 0.000 0.914 434 L HN 0.194 nan 8.230 nan 0.000 0.439 435 A N -0.046 122.755 122.820 -0.033 0.000 1.842 435 A HA -0.206 4.114 4.320 0.000 0.000 0.217 435 A C 1.497 179.068 177.584 -0.022 0.000 1.206 435 A CA 1.287 53.304 52.037 -0.033 0.000 0.630 435 A CB -0.655 18.316 19.000 -0.048 0.000 0.839 435 A HN 0.432 nan 8.150 nan 0.000 0.447 436 Q N -1.382 118.407 119.800 -0.018 0.000 2.492 436 Q HA 0.243 4.583 4.340 0.000 0.000 0.184 436 Q C 0.418 176.416 176.000 -0.003 0.000 1.126 436 Q CA 0.216 56.016 55.803 -0.005 0.000 1.196 436 Q CB 0.104 28.846 28.738 0.007 0.000 1.240 436 Q HN 0.629 nan 8.270 nan 0.000 0.651 437 E N -0.332 119.871 120.200 0.005 0.000 2.498 437 E HA -0.011 4.339 4.350 0.000 0.000 0.203 437 E C 0.125 176.730 176.600 0.008 0.000 1.013 437 E CA -0.038 56.365 56.400 0.004 0.000 0.927 437 E CB 0.527 30.231 29.700 0.007 0.000 1.012 437 E HN 0.401 nan 8.360 nan 0.000 0.482 438 Q N 1.086 120.896 119.800 0.017 0.000 2.185 438 Q HA -0.004 4.336 4.340 0.000 0.000 0.179 438 Q C 1.346 177.354 176.000 0.014 0.000 0.810 438 Q CA 0.127 55.947 55.803 0.029 0.000 1.021 438 Q CB -0.196 28.575 28.738 0.054 0.000 1.244 438 Q HN 0.325 nan 8.270 nan 0.000 0.404 439 L N -0.377 120.841 121.223 -0.009 0.000 2.341 439 L HA -0.090 4.250 4.340 0.000 0.000 0.214 439 L C 0.854 177.713 176.870 -0.018 0.000 1.115 439 L CA 0.943 55.759 54.840 -0.041 0.000 0.820 439 L CB 0.455 42.487 42.059 -0.045 0.000 0.944 439 L HN 0.220 nan 8.230 nan 0.000 0.452 440 E N -0.678 119.526 120.200 0.006 0.000 2.476 440 E HA 0.010 4.360 4.350 0.000 0.000 0.199 440 E C 0.062 176.678 176.600 0.027 0.000 1.021 440 E CA -0.039 56.371 56.400 0.018 0.000 0.907 440 E CB 0.199 29.911 29.700 0.019 0.000 0.974 440 E HN -0.065 nan 8.360 nan 0.000 0.489 441 K N 1.888 122.308 120.400 0.033 0.000 2.363 441 K HA 0.304 4.624 4.320 0.000 0.000 0.289 441 K C -0.241 176.389 176.600 0.051 0.000 1.063 441 K CA -0.160 56.153 56.287 0.044 0.000 0.967 441 K CB 0.044 32.576 32.500 0.054 0.000 0.987 441 K HN 0.046 nan 8.250 nan 0.000 0.473 442 A N 4.708 127.556 122.820 0.046 0.000 2.448 442 A HA 0.422 4.742 4.320 0.000 0.000 0.239 442 A C -0.517 177.096 177.584 0.048 0.000 1.080 442 A CA -0.031 52.032 52.037 0.044 0.000 0.779 442 A CB 0.016 19.041 19.000 0.042 0.000 1.026 442 A HN 0.729 nan 8.150 nan 0.000 0.499 443 L N 0.566 121.807 121.223 0.030 0.000 2.409 443 L HA 0.358 4.698 4.340 0.000 0.000 0.262 443 L C -1.105 175.759 176.870 -0.011 0.000 0.992 443 L CA -0.974 53.875 54.840 0.015 0.000 0.817 443 L CB 2.144 44.200 42.059 -0.006 0.000 1.350 443 L HN 0.566 nan 8.230 nan 0.000 0.411 444 D N 1.822 122.218 120.400 -0.006 0.000 2.336 444 D HA 0.191 4.831 4.640 0.000 0.000 0.249 444 D C -0.706 175.559 176.300 -0.058 0.000 1.213 444 D CA 0.146 54.147 54.000 0.001 0.000 0.870 444 D CB 1.667 42.487 40.800 0.033 0.000 1.076 444 D HN 0.385 nan 8.370 nan 0.000 0.483 445 C N 3.824 123.101 119.300 -0.038 0.000 2.441 445 C HA 0.326 4.786 4.460 0.000 0.000 0.318 445 C C -0.431 174.568 174.990 0.015 0.000 1.222 445 C CA -0.612 58.351 59.018 -0.092 0.000 1.474 445 C CB 1.044 28.681 27.740 -0.170 0.000 2.125 445 C HN 0.501 nan 8.230 nan 0.000 0.479 446 Q N 4.317 124.098 119.800 -0.031 0.000 2.241 446 Q HA 0.785 5.125 4.340 0.000 0.000 0.254 446 Q C -0.771 175.215 176.000 -0.024 0.000 0.917 446 Q CA -0.175 55.636 55.803 0.013 0.000 0.919 446 Q CB 1.743 30.466 28.738 -0.026 0.000 1.237 446 Q HN 0.824 nan 8.270 nan 0.000 0.434 447 I N -0.719 119.875 120.570 0.041 0.000 2.947 447 I HA 0.139 4.309 4.170 0.000 0.000 0.301 447 I C -0.947 175.152 176.117 -0.030 0.000 1.453 447 I CA -1.249 59.955 61.300 -0.160 0.000 0.984 447 I CB 1.142 39.022 38.000 -0.200 0.000 1.333 447 I HN 0.609 nan 8.210 nan 0.000 0.475 448 Y N 3.594 123.942 120.300 0.080 0.000 2.933 448 Y HA -0.213 4.337 4.550 0.000 0.000 0.217 448 Y C 1.542 177.485 175.900 0.072 0.000 1.119 448 Y CA 1.333 59.481 58.100 0.080 0.000 0.949 448 Y CB -1.837 36.669 38.460 0.077 0.000 1.159 448 Y HN 1.146 nan 8.280 nan 0.000 0.511 449 G N -1.479 107.363 108.800 0.070 0.000 3.909 449 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 449 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 449 G C 0.765 175.679 174.900 0.022 0.000 1.404 449 G CA 0.088 45.209 45.100 0.035 0.000 0.905 449 G HN 1.523 nan 8.290 nan 0.000 0.589 450 A N -0.222 122.623 122.820 0.042 0.000 2.521 450 A HA 0.425 4.745 4.320 0.000 0.000 0.237 450 A C 0.927 178.441 177.584 -0.117 0.000 1.087 450 A CA 1.225 53.190 52.037 -0.120 0.000 0.777 450 A CB 0.217 19.009 19.000 -0.346 0.000 1.035 450 A HN 2.093 nan 8.150 nan 0.000 0.510 451 C N 2.183 121.336 119.300 -0.246 0.000 2.293 451 C HA 0.741 5.201 4.460 0.000 0.000 0.323 451 C C -0.995 173.870 174.990 -0.209 0.000 1.240 451 C CA -0.963 57.989 59.018 -0.111 0.000 1.497 451 C CB -1.713 25.996 27.740 -0.053 0.000 2.171 451 C HN 0.602 nan 8.230 nan 0.000 0.465 452 Y N 2.832 123.120 120.300 -0.019 0.000 2.453 452 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 452 Y C 0.888 176.775 175.900 -0.021 0.000 1.186 452 Y CA -0.394 57.696 58.100 -0.016 0.000 1.200 452 Y CB 1.371 39.824 38.460 -0.013 0.000 1.247 452 Y HN 0.589 nan 8.280 nan 0.000 0.482 453 S N 3.000 118.788 115.700 0.147 0.000 2.488 453 S HA 0.526 4.996 4.470 0.000 0.000 0.310 453 S C -0.837 173.812 174.600 0.082 0.000 1.093 453 S CA -0.503 57.746 58.200 0.082 0.000 1.129 453 S CB -0.929 62.303 63.200 0.054 0.000 0.989 453 S HN 0.514 nan 8.310 nan 0.000 0.479 454 I N 3.932 124.533 120.570 0.052 0.000 2.359 454 I HA 0.335 4.505 4.170 0.000 0.000 0.294 454 I C 0.242 176.376 176.117 0.029 0.000 0.987 454 I CA -0.537 60.781 61.300 0.030 0.000 1.225 454 I CB 1.563 39.554 38.000 -0.015 0.000 1.366 454 I HN 0.515 nan 8.210 nan 0.000 0.466 455 E N 7.680 127.904 120.200 0.040 0.000 2.130 455 E HA 0.181 4.531 4.350 0.000 0.000 0.284 455 E C -1.749 174.887 176.600 0.060 0.000 1.018 455 E CA -1.585 54.842 56.400 0.045 0.000 0.817 455 E CB 1.250 30.976 29.700 0.044 0.000 1.078 455 E HN 0.352 nan 8.360 nan 0.000 0.396 456 P HA -0.230 nan 4.420 nan 0.000 0.218 456 P C 0.755 178.143 177.300 0.147 0.000 1.152 456 P CA 1.212 64.362 63.100 0.082 0.000 0.857 456 P CB 0.213 31.886 31.700 -0.045 0.000 0.787 457 L N -1.225 120.058 121.223 0.099 0.000 2.633 457 L HA -0.086 4.254 4.340 0.000 0.000 0.235 457 L C 1.395 178.342 176.870 0.127 0.000 1.163 457 L CA 0.935 55.855 54.840 0.134 0.000 0.859 457 L CB -0.496 41.613 42.059 0.083 0.000 0.973 457 L HN -0.002 nan 8.230 nan 0.000 0.451 458 D N -0.767 119.704 120.400 0.118 0.000 2.379 458 D HA 0.066 4.706 4.640 0.000 0.000 0.208 458 D C 2.186 178.550 176.300 0.105 0.000 1.065 458 D CA 0.108 54.160 54.000 0.086 0.000 0.848 458 D CB 0.564 41.398 40.800 0.058 0.000 0.949 458 D HN 0.259 nan 8.370 nan 0.000 0.509 459 L N 1.223 122.549 121.223 0.173 0.000 2.013 459 L HA -0.182 4.158 4.340 0.000 0.000 0.212 459 L C -0.507 176.477 176.870 0.189 0.000 1.073 459 L CA 1.699 56.654 54.840 0.192 0.000 0.753 459 L CB -1.593 40.644 42.059 0.298 0.000 0.890 459 L HN 0.036 nan 8.230 nan 0.000 0.432 460 P HA -0.218 nan 4.420 nan 0.000 0.215 460 P C 1.452 178.822 177.300 0.117 0.000 1.163 460 P CA 1.345 64.511 63.100 0.110 0.000 0.894 460 P CB 0.032 31.634 31.700 -0.163 0.000 0.791 461 Q N -0.953 118.861 119.800 0.023 0.000 2.096 461 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 461 Q C 2.143 178.171 176.000 0.046 0.000 0.982 461 Q CA 1.449 57.261 55.803 0.015 0.000 0.850 461 Q CB -0.961 27.774 28.738 -0.005 0.000 0.901 461 Q HN 0.287 nan 8.270 nan 0.000 0.422 462 I N -0.449 120.153 120.570 0.055 0.000 2.133 462 I HA -0.250 3.920 4.170 0.000 0.000 0.238 462 I C 2.012 178.157 176.117 0.047 0.000 1.074 462 I CA 1.004 62.318 61.300 0.024 0.000 1.342 462 I CB -0.339 37.665 38.000 0.006 0.000 1.053 462 I HN 0.169 nan 8.210 nan 0.000 0.404 463 I N 0.673 121.314 120.570 0.119 0.000 2.151 463 I HA -0.363 3.807 4.170 0.000 0.000 0.243 463 I C 2.675 178.854 176.117 0.102 0.000 1.080 463 I CA 1.685 63.071 61.300 0.143 0.000 1.339 463 I CB -0.447 37.611 38.000 0.096 0.000 1.039 463 I HN 0.374 nan 8.210 nan 0.000 0.409 464 E N 1.224 121.540 120.200 0.193 0.000 2.023 464 E HA -0.311 4.039 4.350 0.000 0.000 0.196 464 E C 2.391 179.023 176.600 0.053 0.000 1.003 464 E CA 1.549 58.057 56.400 0.181 0.000 0.809 464 E CB -0.129 29.710 29.700 0.232 0.000 0.755 464 E HN 0.298 nan 8.360 nan 0.000 0.449 465 R N -0.054 120.458 120.500 0.020 0.000 2.127 465 R HA -0.171 4.169 4.340 0.000 0.000 0.238 465 R C 2.379 178.615 176.300 -0.106 0.000 1.134 465 R CA 1.170 57.250 56.100 -0.034 0.000 0.975 465 R CB -0.113 30.164 30.300 -0.039 0.000 0.865 465 R HN 0.226 nan 8.270 nan 0.000 0.447 466 L N -0.812 120.312 121.223 -0.165 0.000 2.202 466 L HA -0.027 4.313 4.340 0.000 0.000 0.205 466 L C 1.563 178.078 176.870 -0.592 0.000 1.083 466 L CA 1.499 56.097 54.840 -0.404 0.000 0.790 466 L CB 0.057 41.804 42.059 -0.520 0.000 0.942 466 L HN 0.256 nan 8.230 nan 0.000 0.452 467 H N -2.682 116.329 119.070 -0.098 0.000 3.058 467 H HA 0.413 4.969 4.556 0.000 0.000 0.258 467 H C 1.491 176.766 175.328 -0.090 0.000 1.015 467 H CA 0.799 56.783 56.048 -0.107 0.000 1.210 467 H CB 1.139 30.800 29.762 -0.168 0.000 1.481 467 H HN 0.323 nan 8.280 nan 0.000 0.492 468 G N 0.692 109.505 108.800 0.022 0.000 2.278 468 G HA2 -0.231 3.729 3.960 0.000 0.000 0.210 468 G HA3 -0.231 3.729 3.960 0.000 0.000 0.210 468 G C 0.752 175.704 174.900 0.086 0.000 1.000 468 G CA 0.199 45.323 45.100 0.039 0.000 0.635 468 G HN 0.379 nan 8.290 nan 0.000 0.495 469 L N -1.623 119.633 121.223 0.056 0.000 1.795 469 L HA -0.219 4.121 4.340 0.000 0.000 0.499 469 L C 2.289 179.237 176.870 0.131 0.000 0.735 469 L CA 1.219 56.225 54.840 0.277 0.000 2.965 469 L CB -1.758 40.492 42.059 0.318 0.000 0.866 469 L HN 0.294 nan 8.230 nan 0.000 0.699 470 S N 0.689 116.410 115.700 0.034 0.000 2.392 470 S HA -0.223 4.247 4.470 0.000 0.000 0.232 470 S C 1.791 176.331 174.600 -0.099 0.000 1.041 470 S CA 1.816 60.015 58.200 -0.002 0.000 1.026 470 S CB -0.308 62.878 63.200 -0.023 0.000 0.845 470 S HN 0.625 nan 8.310 nan 0.000 0.465 471 A N 0.190 122.854 122.820 -0.261 0.000 2.186 471 A HA -0.013 4.307 4.320 0.000 0.000 0.219 471 A C 1.557 178.868 177.584 -0.454 0.000 1.159 471 A CA 1.074 52.839 52.037 -0.453 0.000 0.680 471 A CB -0.738 17.884 19.000 -0.630 0.000 0.787 471 A HN 0.583 nan 8.150 nan 0.000 0.467 472 F N -0.558 119.411 119.950 0.032 0.000 2.746 472 F HA 0.087 4.614 4.527 0.000 0.000 0.297 472 F C 1.621 177.464 175.800 0.072 0.000 1.113 472 F CA 0.639 58.685 58.000 0.076 0.000 1.367 472 F CB 0.489 39.586 39.000 0.161 0.000 1.111 472 F HN 0.232 nan 8.300 nan 0.000 0.590 473 S N -0.098 115.709 115.700 0.177 0.000 2.902 473 S HA 0.388 4.858 4.470 0.000 0.000 0.250 473 S C -0.342 174.327 174.600 0.115 0.000 1.046 473 S CA -0.484 57.796 58.200 0.135 0.000 1.069 473 S CB -0.737 62.532 63.200 0.114 0.000 0.967 473 S HN 0.038 nan 8.310 nan 0.000 0.530 474 L N 3.560 124.799 121.223 0.028 0.000 2.375 474 L HA 0.622 4.962 4.340 0.000 0.000 0.271 474 L C 0.460 177.336 176.870 0.010 0.000 1.107 474 L CA -0.511 54.280 54.840 -0.082 0.000 0.806 474 L CB 0.630 42.468 42.059 -0.369 0.000 1.146 474 L HN 0.605 nan 8.230 nan 0.000 0.447 475 H N -0.421 118.474 119.070 -0.291 0.000 2.981 475 H HA 0.260 4.816 4.556 0.000 0.000 0.327 475 H C -0.593 174.612 175.328 -0.205 0.000 1.342 475 H CA -1.168 54.778 56.048 -0.170 0.000 1.123 475 H CB 1.472 31.236 29.762 0.003 0.000 1.851 475 H HN 0.471 nan 8.280 nan 0.000 0.531 476 S N -0.186 115.463 115.700 -0.084 0.000 3.978 476 S HA -0.181 4.289 4.470 0.000 0.000 0.402 476 S C -0.710 173.821 174.600 -0.116 0.000 0.927 476 S CA 0.168 58.338 58.200 -0.050 0.000 1.197 476 S CB -2.463 60.713 63.200 -0.040 0.000 0.855 476 S HN 0.516 nan 8.310 nan 0.000 0.524 477 Y N 2.291 122.576 120.300 -0.025 0.000 2.497 477 Y HA 0.278 4.828 4.550 0.000 0.000 0.334 477 Y C 1.416 177.322 175.900 0.010 0.000 1.199 477 Y CA 0.414 58.505 58.100 -0.015 0.000 1.425 477 Y CB 0.430 38.889 38.460 -0.002 0.000 1.291 477 Y HN 0.550 nan 8.280 nan 0.000 0.562 478 S N 4.617 120.398 115.700 0.134 0.000 2.561 478 S HA -0.047 4.423 4.470 0.000 0.000 0.294 478 S C -1.530 173.127 174.600 0.095 0.000 1.294 478 S CA -0.986 57.259 58.200 0.075 0.000 1.055 478 S CB 0.737 63.962 63.200 0.041 0.000 0.819 478 S HN 0.594 nan 8.310 nan 0.000 0.503 479 P HA -0.103 nan 4.420 nan 0.000 0.216 479 P C 1.644 178.974 177.300 0.050 0.000 1.150 479 P CA 1.978 65.113 63.100 0.059 0.000 0.843 479 P CB -0.621 31.105 31.700 0.044 0.000 0.787 480 G N 0.082 108.906 108.800 0.039 0.000 2.422 480 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 480 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 480 G C 1.689 176.607 174.900 0.030 0.000 1.146 480 G CA 0.897 46.012 45.100 0.025 0.000 0.769 480 G HN 0.295 nan 8.290 nan 0.000 0.547 481 E N 0.965 121.200 120.200 0.058 0.000 2.015 481 E HA -0.077 4.273 4.350 0.000 0.000 0.191 481 E C 2.469 179.105 176.600 0.060 0.000 0.991 481 E CA 0.914 57.362 56.400 0.079 0.000 0.802 481 E CB -0.492 29.313 29.700 0.176 0.000 0.759 481 E HN 0.462 nan 8.360 nan 0.000 0.447 482 I N 1.259 121.873 120.570 0.074 0.000 2.151 482 I HA -0.326 3.844 4.170 0.000 0.000 0.243 482 I C 2.582 178.714 176.117 0.026 0.000 1.080 482 I CA 1.450 62.776 61.300 0.043 0.000 1.339 482 I CB -0.720 37.322 38.000 0.069 0.000 1.039 482 I HN 0.290 nan 8.210 nan 0.000 0.409 483 N N 1.666 120.383 118.700 0.028 0.000 2.043 483 N HA -0.258 4.482 4.740 0.000 0.000 0.193 483 N C 2.066 177.576 175.510 -0.000 0.000 1.037 483 N CA 1.859 54.919 53.050 0.016 0.000 0.851 483 N CB -0.211 38.286 38.487 0.017 0.000 1.027 483 N HN 0.290 nan 8.380 nan 0.000 0.422 484 R N 0.516 121.010 120.500 -0.010 0.000 2.094 484 R HA -0.112 4.228 4.340 0.000 0.000 0.239 484 R C 2.288 178.553 176.300 -0.058 0.000 1.137 484 R CA 1.732 57.809 56.100 -0.037 0.000 0.943 484 R CB -0.412 29.858 30.300 -0.051 0.000 0.850 484 R HN 0.067 nan 8.270 nan 0.000 0.433 485 V N 1.199 121.080 119.914 -0.056 0.000 2.219 485 V HA -0.325 3.795 4.120 0.000 0.000 0.248 485 V C 2.549 178.620 176.094 -0.038 0.000 1.053 485 V CA 2.182 64.438 62.300 -0.073 0.000 1.009 485 V CB -1.056 30.751 31.823 -0.027 0.000 0.636 485 V HN 0.647 nan 8.190 nan 0.000 0.445 486 A N -0.312 122.505 122.820 -0.006 0.000 1.903 486 A HA -0.340 3.980 4.320 0.000 0.000 0.219 486 A C 2.584 180.171 177.584 0.006 0.000 1.191 486 A CA 3.009 55.055 52.037 0.015 0.000 0.638 486 A CB -1.113 17.901 19.000 0.024 0.000 0.823 486 A HN 0.610 nan 8.150 nan 0.000 0.451 487 S N -1.195 114.502 115.700 -0.005 0.000 2.351 487 S HA -0.264 4.206 4.470 0.000 0.000 0.220 487 S C 2.109 176.702 174.600 -0.012 0.000 1.035 487 S CA 1.873 60.069 58.200 -0.005 0.000 1.031 487 S CB -1.264 61.929 63.200 -0.012 0.000 0.928 487 S HN 0.877 nan 8.310 nan 0.000 0.433 488 C N 1.513 120.790 119.300 -0.039 0.000 2.391 488 C HA -0.089 4.371 4.460 0.000 0.000 0.276 488 C C 2.616 177.589 174.990 -0.029 0.000 1.217 488 C CA 1.385 60.370 59.018 -0.054 0.000 1.766 488 C CB -1.884 25.784 27.740 -0.120 0.000 2.046 488 C HN 0.730 nan 8.230 nan 0.000 0.475 489 L N 0.213 121.426 121.223 -0.016 0.000 2.046 489 L HA -0.143 4.197 4.340 0.000 0.000 0.208 489 L C 2.996 179.869 176.870 0.006 0.000 1.077 489 L CA 1.893 56.740 54.840 0.012 0.000 0.747 489 L CB -0.845 41.248 42.059 0.056 0.000 0.896 489 L HN 0.391 nan 8.230 nan 0.000 0.432 490 R N 0.450 120.958 120.500 0.014 0.000 2.080 490 R HA -0.223 4.117 4.340 0.000 0.000 0.236 490 R C 2.335 178.668 176.300 0.055 0.000 1.137 490 R CA 1.709 57.822 56.100 0.022 0.000 0.943 490 R CB -0.443 29.877 30.300 0.033 0.000 0.846 490 R HN 0.279 nan 8.270 nan 0.000 0.431 491 K N 0.881 121.321 120.400 0.066 0.000 2.020 491 K HA -0.151 4.169 4.320 0.000 0.000 0.212 491 K C 1.892 178.603 176.600 0.185 0.000 1.050 491 K CA 1.368 57.722 56.287 0.113 0.000 0.929 491 K CB -0.032 32.503 32.500 0.058 0.000 0.714 491 K HN 0.114 nan 8.250 nan 0.000 0.443 492 L N 0.173 121.440 121.223 0.074 0.000 2.478 492 L HA 0.025 4.365 4.340 0.000 0.000 0.223 492 L C 0.973 177.759 176.870 -0.140 0.000 1.140 492 L CA 1.292 56.159 54.840 0.045 0.000 0.842 492 L CB -0.794 41.275 42.059 0.016 0.000 0.953 492 L HN 0.716 nan 8.230 nan 0.000 0.452 493 G N 1.305 109.908 108.800 -0.329 0.000 2.272 493 G HA2 -0.233 3.727 3.960 0.000 0.000 0.280 493 G HA3 -0.233 3.727 3.960 0.000 0.000 0.280 493 G C 0.119 174.865 174.900 -0.256 0.000 1.067 493 G CA 0.530 45.244 45.100 -0.643 0.000 0.902 493 G HN 0.329 nan 8.290 nan 0.000 0.500 494 V N -1.917 117.951 119.914 -0.077 0.000 2.630 494 V HA 0.912 5.032 4.120 0.000 0.000 0.305 494 V C -1.800 174.358 176.094 0.108 0.000 1.046 494 V CA -2.543 59.800 62.300 0.071 0.000 0.934 494 V CB 1.811 33.737 31.823 0.173 0.000 1.003 494 V HN 0.085 nan 8.190 nan 0.000 0.451 495 P HA 0.143 nan 4.420 nan 0.000 0.264 495 P C -2.600 174.744 177.300 0.073 0.000 1.179 495 P CA -0.276 62.770 63.100 -0.089 0.000 0.763 495 P CB -0.251 31.129 31.700 -0.534 0.000 0.806 496 P HA 0.060 nan 4.420 nan 0.000 0.274 496 P C 0.901 178.310 177.300 0.182 0.000 1.231 496 P CA -0.083 63.069 63.100 0.087 0.000 0.790 496 P CB 0.809 32.519 31.700 0.016 0.000 0.951 497 L N 1.333 122.706 121.223 0.251 0.000 2.270 497 L HA -0.242 4.098 4.340 0.000 0.000 0.217 497 L C 2.786 179.814 176.870 0.263 0.000 1.107 497 L CA 1.888 56.913 54.840 0.308 0.000 0.772 497 L CB -0.736 41.426 42.059 0.172 0.000 0.902 497 L HN 0.516 nan 8.230 nan 0.000 0.439 498 R N -0.917 119.670 120.500 0.144 0.000 2.119 498 R HA -0.052 4.288 4.340 0.000 0.000 0.222 498 R C 1.964 178.294 176.300 0.050 0.000 1.088 498 R CA 1.004 57.172 56.100 0.114 0.000 0.984 498 R CB -0.831 29.489 30.300 0.034 0.000 0.884 498 R HN 0.077 nan 8.270 nan 0.000 0.447 499 V N 0.538 120.400 119.914 -0.086 0.000 2.358 499 V HA -0.172 3.948 4.120 0.000 0.000 0.246 499 V C 1.855 177.860 176.094 -0.148 0.000 1.047 499 V CA 1.701 63.852 62.300 -0.248 0.000 1.035 499 V CB -0.651 30.916 31.823 -0.426 0.000 0.658 499 V HN 0.387 nan 8.190 nan 0.000 0.452 500 W N 0.066 121.459 121.300 0.155 0.000 2.388 500 W HA -0.106 4.554 4.660 0.000 0.000 0.294 500 W C 2.730 179.452 176.519 0.338 0.000 1.212 500 W CA 1.317 58.802 57.345 0.234 0.000 1.271 500 W CB -0.246 29.352 29.460 0.230 0.000 1.126 500 W HN 0.043 nan 8.180 nan 0.000 0.535 501 R N -0.447 120.386 120.500 0.555 0.000 2.105 501 R HA -0.200 4.140 4.340 0.000 0.000 0.239 501 R C 1.813 178.304 176.300 0.319 0.000 1.135 501 R CA 1.907 58.316 56.100 0.515 0.000 0.967 501 R CB -0.394 30.179 30.300 0.456 0.000 0.861 501 R HN 0.232 nan 8.270 nan 0.000 0.442 502 H N -0.283 118.857 119.070 0.116 0.000 2.284 502 H HA 0.048 4.604 4.556 0.000 0.000 0.304 502 H C 2.107 177.448 175.328 0.022 0.000 1.069 502 H CA 1.705 57.772 56.048 0.031 0.000 1.327 502 H CB -0.079 29.676 29.762 -0.012 0.000 1.387 502 H HN 0.119 nan 8.280 nan 0.000 0.498 503 R N 0.171 120.778 120.500 0.178 0.000 2.139 503 R HA -0.156 4.184 4.340 0.000 0.000 0.243 503 R C 2.357 178.727 176.300 0.117 0.000 1.145 503 R CA 1.112 57.283 56.100 0.119 0.000 0.976 503 R CB -0.316 30.064 30.300 0.133 0.000 0.866 503 R HN 0.309 nan 8.270 nan 0.000 0.449 504 A N 1.008 123.946 122.820 0.196 0.000 1.873 504 A HA -0.143 4.177 4.320 0.000 0.000 0.215 504 A C 2.077 179.566 177.584 -0.159 0.000 1.186 504 A CA 1.034 53.125 52.037 0.090 0.000 0.616 504 A CB -0.381 18.725 19.000 0.176 0.000 0.823 504 A HN 0.194 nan 8.150 nan 0.000 0.442 505 R N 0.238 120.658 120.500 -0.132 0.000 2.113 505 R HA -0.200 4.140 4.340 0.000 0.000 0.244 505 R C 2.703 178.901 176.300 -0.171 0.000 1.142 505 R CA 2.140 58.133 56.100 -0.179 0.000 0.953 505 R CB -0.386 29.804 30.300 -0.184 0.000 0.860 505 R HN 0.763 nan 8.270 nan 0.000 0.438 506 S N -0.087 115.532 115.700 -0.134 0.000 2.345 506 S HA -0.098 4.372 4.470 0.000 0.000 0.220 506 S C 2.147 176.647 174.600 -0.167 0.000 1.031 506 S CA 1.328 59.455 58.200 -0.121 0.000 0.996 506 S CB -0.746 62.407 63.200 -0.079 0.000 0.882 506 S HN 0.095 nan 8.310 nan 0.000 0.445 507 V N 3.138 122.918 119.914 -0.224 0.000 2.278 507 V HA -0.266 3.854 4.120 0.000 0.000 0.251 507 V C 2.967 178.812 176.094 -0.414 0.000 1.062 507 V CA 2.450 64.544 62.300 -0.342 0.000 1.038 507 V CB -1.009 30.475 31.823 -0.565 0.000 0.646 507 V HN 0.565 nan 8.190 nan 0.000 0.447 508 R N -0.053 120.155 120.500 -0.488 0.000 2.117 508 R HA -0.206 4.134 4.340 0.000 0.000 0.243 508 R C 2.177 178.374 176.300 -0.171 0.000 1.143 508 R CA 1.844 57.751 56.100 -0.321 0.000 0.968 508 R CB -0.334 29.828 30.300 -0.230 0.000 0.863 508 R HN 0.531 nan 8.270 nan 0.000 0.444 509 A N 0.655 123.382 122.820 -0.155 0.000 1.843 509 A HA 0.050 4.370 4.320 0.000 0.000 0.213 509 A C 2.386 179.923 177.584 -0.078 0.000 1.202 509 A CA 1.217 53.194 52.037 -0.101 0.000 0.607 509 A CB -0.925 18.019 19.000 -0.094 0.000 0.847 509 A HN 0.475 nan 8.150 nan 0.000 0.445 510 A N -0.388 122.382 122.820 -0.084 0.000 1.958 510 A HA -0.158 4.162 4.320 0.000 0.000 0.221 510 A C 2.208 179.769 177.584 -0.037 0.000 1.178 510 A CA 1.822 53.825 52.037 -0.057 0.000 0.642 510 A CB -0.651 18.313 19.000 -0.059 0.000 0.816 510 A HN 0.482 nan 8.150 nan 0.000 0.453 511 L N -1.212 119.984 121.223 -0.044 0.000 2.049 511 L HA -0.076 4.264 4.340 0.000 0.000 0.203 511 L C 2.544 179.421 176.870 0.012 0.000 1.074 511 L CA 0.925 55.768 54.840 0.006 0.000 0.749 511 L CB -0.401 41.680 42.059 0.037 0.000 0.907 511 L HN 0.358 nan 8.230 nan 0.000 0.439 512 L N -0.386 120.831 121.223 -0.011 0.000 2.127 512 L HA -0.232 4.108 4.340 0.000 0.000 0.211 512 L C 2.683 179.550 176.870 -0.005 0.000 1.089 512 L CA 1.642 56.479 54.840 -0.005 0.000 0.757 512 L CB -0.460 41.583 42.059 -0.027 0.000 0.899 512 L HN 0.423 nan 8.230 nan 0.000 0.434 513 S N -1.774 113.918 115.700 -0.014 0.000 2.478 513 S HA -0.182 4.288 4.470 0.000 0.000 0.222 513 S C 1.710 176.307 174.600 -0.004 0.000 1.008 513 S CA 0.135 58.328 58.200 -0.012 0.000 0.928 513 S CB -0.141 63.047 63.200 -0.021 0.000 0.781 513 S HN 0.455 nan 8.310 nan 0.000 0.518 514 Q N 1.489 121.289 119.800 0.001 0.000 2.387 514 Q HA 0.382 4.722 4.340 0.000 0.000 0.211 514 Q C 0.734 176.743 176.000 0.015 0.000 0.952 514 Q CA 0.303 56.111 55.803 0.007 0.000 0.957 514 Q CB -0.442 28.301 28.738 0.009 0.000 1.002 514 Q HN 0.745 nan 8.270 nan 0.000 0.502 515 G N -2.090 106.720 108.800 0.016 0.000 2.240 515 G HA2 -0.052 3.908 3.960 0.000 0.000 0.199 515 G HA3 -0.052 3.908 3.960 0.000 0.000 0.199 515 G C 0.152 175.068 174.900 0.027 0.000 1.342 515 G CA -0.338 44.774 45.100 0.020 0.000 1.145 515 G HN 0.237 nan 8.290 nan 0.000 0.477 516 G N -1.054 107.764 108.800 0.032 0.000 2.797 516 G HA2 0.276 4.236 3.960 0.000 0.000 0.211 516 G HA3 0.276 4.236 3.960 0.000 0.000 0.211 516 G C 1.508 176.438 174.900 0.050 0.000 1.236 516 G CA 1.127 46.249 45.100 0.036 0.000 0.833 516 G HN 0.552 nan 8.290 nan 0.000 0.624 517 R N 1.039 121.568 120.500 0.049 0.000 2.097 517 R HA -0.077 4.263 4.340 0.000 0.000 0.236 517 R C 2.898 179.255 176.300 0.094 0.000 1.135 517 R CA 1.639 57.776 56.100 0.061 0.000 0.934 517 R CB -1.101 29.231 30.300 0.053 0.000 0.846 517 R HN 0.325 nan 8.270 nan 0.000 0.431 518 A N 1.109 123.985 122.820 0.093 0.000 1.940 518 A HA -0.104 4.216 4.320 0.000 0.000 0.219 518 A C 2.408 180.074 177.584 0.136 0.000 1.176 518 A CA 1.897 54.012 52.037 0.129 0.000 0.631 518 A CB -0.537 18.516 19.000 0.088 0.000 0.814 518 A HN 0.415 nan 8.150 nan 0.000 0.446 519 A N -1.084 121.791 122.820 0.092 0.000 1.877 519 A HA -0.101 4.219 4.320 0.000 0.000 0.216 519 A C 2.286 179.937 177.584 0.111 0.000 1.186 519 A CA 2.273 54.357 52.037 0.078 0.000 0.620 519 A CB -1.366 17.664 19.000 0.050 0.000 0.822 519 A HN 0.410 nan 8.150 nan 0.000 0.443 520 T N -0.644 113.984 114.554 0.123 0.000 2.737 520 T HA -0.224 4.126 4.350 0.000 0.000 0.269 520 T C 1.881 176.715 174.700 0.224 0.000 1.040 520 T CA 1.650 63.852 62.100 0.169 0.000 1.142 520 T CB -0.709 68.213 68.868 0.089 0.000 0.861 520 T HN 0.603 nan 8.240 nan 0.000 0.456 521 C N 1.033 120.465 119.300 0.220 0.000 2.462 521 C HA 0.063 4.523 4.460 0.000 0.000 0.278 521 C C 3.111 178.268 174.990 0.278 0.000 1.253 521 C CA 0.444 59.631 59.018 0.280 0.000 1.713 521 C CB -1.505 26.528 27.740 0.487 0.000 2.049 521 C HN 0.709 nan 8.230 nan 0.000 0.477 522 G N 0.274 109.214 108.800 0.234 0.000 2.469 522 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 522 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 522 G C 1.642 176.605 174.900 0.106 0.000 1.136 522 G CA 1.360 46.557 45.100 0.162 0.000 0.759 522 G HN 0.665 nan 8.290 nan 0.000 0.562 523 K N -0.943 119.498 120.400 0.067 0.000 2.025 523 K HA -0.062 4.258 4.320 0.000 0.000 0.207 523 K C 2.191 178.655 176.600 -0.227 0.000 1.049 523 K CA 1.140 57.375 56.287 -0.087 0.000 0.933 523 K CB -0.228 32.211 32.500 -0.101 0.000 0.714 523 K HN 0.416 nan 8.250 nan 0.000 0.438 524 Y N 0.668 120.889 120.300 -0.132 0.000 2.205 524 Y HA 0.031 4.581 4.550 0.000 0.000 0.292 524 Y C 2.055 177.936 175.900 -0.032 0.000 1.119 524 Y CA 0.712 58.631 58.100 -0.301 0.000 1.117 524 Y CB -0.185 37.770 38.460 -0.841 0.000 1.037 524 Y HN -0.088 nan 8.280 nan 0.000 0.510 525 L N -1.623 119.696 121.223 0.160 0.000 2.201 525 L HA -0.149 4.191 4.340 0.000 0.000 0.212 525 L C 0.746 177.473 176.870 -0.239 0.000 1.105 525 L CA 1.391 56.233 54.840 0.004 0.000 0.775 525 L CB -0.392 41.494 42.059 -0.288 0.000 0.913 525 L HN 0.175 nan 8.230 nan 0.000 0.440 526 F N -1.112 118.825 119.950 -0.022 0.000 2.735 526 F HA 0.169 4.696 4.527 0.000 0.000 0.304 526 F C 1.800 177.317 175.800 -0.472 0.000 1.119 526 F CA -0.330 57.449 58.000 -0.369 0.000 1.280 526 F CB -0.450 38.341 39.000 -0.349 0.000 0.994 526 F HN 0.037 nan 8.300 nan 0.000 0.520 527 N N 1.424 120.071 118.700 -0.089 0.000 2.223 527 N HA -0.193 4.547 4.740 0.000 0.000 0.185 527 N C 1.891 177.364 175.510 -0.060 0.000 1.016 527 N CA 1.854 54.855 53.050 -0.082 0.000 0.863 527 N CB -0.116 38.341 38.487 -0.049 0.000 0.983 527 N HN 0.601 nan 8.380 nan 0.000 0.429 528 W N 0.585 121.902 121.300 0.028 0.000 2.436 528 W HA 0.156 4.816 4.660 0.000 0.000 0.284 528 W C 1.893 178.448 176.519 0.060 0.000 1.225 528 W CA 0.597 57.961 57.345 0.032 0.000 1.271 528 W CB -1.052 28.428 29.460 0.034 0.000 1.114 528 W HN 0.004 nan 8.180 nan 0.000 0.559 529 A N 1.548 123.734 122.820 -1.055 0.000 1.940 529 A HA -0.141 4.179 4.320 0.000 0.000 0.221 529 A C 1.182 178.602 177.584 -0.274 0.000 1.190 529 A CA 2.301 53.795 52.037 -0.905 0.000 0.647 529 A CB -1.058 17.435 19.000 -0.846 0.000 0.821 529 A HN 0.096 nan 8.150 nan 0.000 0.457 530 V N 0.244 120.040 119.914 -0.197 0.000 2.349 530 V HA 0.463 4.583 4.120 0.000 0.000 0.284 530 V C -0.263 175.800 176.094 -0.053 0.000 1.014 530 V CA -0.904 61.333 62.300 -0.104 0.000 0.826 530 V CB 0.759 32.511 31.823 -0.117 0.000 1.009 530 V HN 0.635 nan 8.190 nan 0.000 0.431 531 K N 0.000 120.394 120.400 -0.010 0.000 2.780 531 K HA 0.000 4.320 4.320 0.000 0.000 0.191 531 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 531 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 531 K HN 0.000 nan 8.250 nan 0.000 0.543