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 1gll_1_O DATA FIRST_RESID 2 DATA SEQUENCE EKKYIVALDQ GTTSSRAVVM DHDANIISVS QREFEQIYPK PGWVEHDPME DATA SEQUENCE IWATQSWTLV EVLAKADISS DQIAAIGITN QRETTIVWEK ETGKPIYNAI DATA SEQUENCE VWQCRRTAEI CEHLKRDGLE DYIRSNTGLV IDPYFSGTKV KWILDHVEGS DATA SEQUENCE RERARRGELL FGTVDTWLIW KMTQGRVHVT DYTNASRTML FNIHTLDWDD DATA SEQUENCE KMLEVLDIPR EMLPEVRRSS EVYGQTNIGX XXXTRIPISG IAGDQQAALF DATA SEQUENCE GQLCVKEGMA KNTYGTGCFM LMNTGEKAVK SENGLLTTIA CGPTGEVNYA DATA SEQUENCE LEGAVFMAGA SIQWLRDEMK LINDAYDSEY FATKVQNTNG VYVVPAFTGL DATA SEQUENCE GAPYWDPYAR GAIFGLTRGV NANHIIRATL ESIAYQTRDV LEAMQADSGI DATA SEQUENCE RLHALRVDGG AVANNFLMQF QSDILGTRVE RPEVREVTAL GAAYLAGLAV DATA SEQUENCE GFWQNLDELQ EKAVIEREFR PGIETTERNY RYAGWKKAVK RAMAWEEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.604 176.600 0.006 0.000 1.382 2 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 2 E CB 0.000 29.702 29.700 0.004 0.000 0.812 3 K N 2.501 122.915 120.400 0.023 0.000 2.262 3 K HA 0.179 4.494 4.320 -0.008 0.000 0.288 3 K C 0.379 177.003 176.600 0.041 0.000 1.090 3 K CA 0.100 56.422 56.287 0.058 0.000 0.918 3 K CB 0.866 33.417 32.500 0.086 0.000 1.139 3 K HN -0.011 nan 8.250 nan 0.000 0.462 4 K N 2.520 122.860 120.400 -0.101 0.000 2.404 4 K HA 0.059 4.374 4.320 -0.008 0.000 0.194 4 K C -0.650 175.545 176.600 -0.675 0.000 1.023 4 K CA 0.442 56.486 56.287 -0.405 0.000 1.094 4 K CB 0.376 32.482 32.500 -0.655 0.000 0.841 4 K HN 0.434 nan 8.250 nan 0.000 0.523 5 Y N -1.103 119.253 120.300 0.093 0.000 2.818 5 Y HA 0.465 5.011 4.550 -0.008 0.000 0.322 5 Y C -0.547 175.237 175.900 -0.194 0.000 1.323 5 Y CA -1.344 56.762 58.100 0.009 0.000 1.090 5 Y CB 1.053 39.530 38.460 0.029 0.000 1.328 5 Y HN -0.240 nan 8.280 nan 0.000 0.482 6 I N 0.178 120.799 120.570 0.085 0.000 2.894 6 I HA 0.749 4.914 4.170 -0.008 0.000 0.302 6 I C -1.893 174.250 176.117 0.043 0.000 1.188 6 I CA -0.982 60.280 61.300 -0.064 0.000 1.014 6 I CB 2.088 39.974 38.000 -0.189 0.000 1.242 6 I HN 0.387 nan 8.210 nan 0.000 0.430 7 V N 6.298 126.223 119.914 0.018 0.000 2.447 7 V HA 0.589 4.705 4.120 -0.008 0.000 0.292 7 V C 0.084 176.196 176.094 0.030 0.000 1.021 7 V CA -0.567 61.748 62.300 0.025 0.000 0.850 7 V CB 1.413 33.242 31.823 0.010 0.000 1.005 7 V HN 0.805 nan 8.190 nan 0.000 0.426 8 A N 6.506 129.348 122.820 0.036 0.000 2.362 8 A HA 0.745 5.061 4.320 -0.008 0.000 0.276 8 A C -0.696 176.903 177.584 0.025 0.000 1.153 8 A CA -0.221 51.835 52.037 0.031 0.000 0.813 8 A CB 0.221 19.235 19.000 0.024 0.000 1.081 8 A HN 0.595 nan 8.150 nan 0.000 0.507 9 L N 2.940 124.179 121.223 0.025 0.000 2.313 9 L HA 0.472 4.808 4.340 -0.008 0.000 0.283 9 L C -0.652 176.237 176.870 0.030 0.000 1.013 9 L CA -0.181 54.674 54.840 0.025 0.000 0.816 9 L CB 1.410 43.484 42.059 0.024 0.000 1.236 9 L HN 0.835 nan 8.230 nan 0.000 0.419 10 D N 2.825 123.249 120.400 0.040 0.000 2.471 10 D HA 0.211 4.847 4.640 -0.008 0.000 0.245 10 D C -0.621 175.730 176.300 0.085 0.000 1.116 10 D CA -0.314 53.717 54.000 0.052 0.000 0.853 10 D CB 1.330 42.157 40.800 0.045 0.000 1.123 10 D HN 0.209 nan 8.370 nan 0.000 0.540 11 Q N 2.822 122.680 119.800 0.097 0.000 2.360 11 Q HA 0.581 4.917 4.340 -0.008 0.000 0.254 11 Q C -0.409 175.705 176.000 0.191 0.000 0.975 11 Q CA -0.591 55.304 55.803 0.155 0.000 0.912 11 Q CB 1.286 30.100 28.738 0.126 0.000 1.212 11 Q HN 0.645 nan 8.270 nan 0.000 0.452 12 G N 1.680 110.639 108.800 0.264 0.000 2.597 12 G HA2 0.343 4.298 3.960 -0.008 0.000 0.317 12 G HA3 0.343 4.298 3.960 -0.008 0.000 0.317 12 G C 0.560 175.688 174.900 0.380 0.000 1.230 12 G CA -0.350 44.898 45.100 0.247 0.000 0.996 12 G HN 0.574 nan 8.290 nan 0.000 0.490 13 T N -0.345 114.422 114.554 0.355 0.000 2.778 13 T HA -0.168 4.177 4.350 -0.008 0.000 0.269 13 T C 2.265 177.167 174.700 0.338 0.000 1.050 13 T CA 2.377 64.769 62.100 0.487 0.000 1.137 13 T CB -0.199 68.986 68.868 0.528 0.000 0.860 13 T HN 0.786 nan 8.240 nan 0.000 0.468 14 T N -2.177 112.356 114.554 -0.036 0.000 2.986 14 T HA 0.360 4.705 4.350 -0.008 0.000 0.264 14 T C 0.471 174.549 174.700 -1.037 0.000 0.964 14 T CA 0.203 62.011 62.100 -0.486 0.000 0.895 14 T CB 0.387 69.150 68.868 -0.176 0.000 1.163 14 T HN 0.396 nan 8.240 nan 0.000 0.517 15 S N 0.414 115.735 115.700 -0.631 0.000 2.547 15 S HA 0.674 5.139 4.470 -0.008 0.000 0.270 15 S C -1.208 173.539 174.600 0.245 0.000 1.150 15 S CA -0.693 57.307 58.200 -0.334 0.000 0.850 15 S CB 1.755 64.871 63.200 -0.141 0.000 1.118 15 S HN 0.227 nan 8.310 nan 0.000 0.461 16 S N 1.979 117.907 115.700 0.379 0.000 2.554 16 S HA 0.708 5.174 4.470 -0.008 0.000 0.278 16 S C -0.222 174.460 174.600 0.137 0.000 1.242 16 S CA -0.976 57.383 58.200 0.265 0.000 1.051 16 S CB 0.576 63.885 63.200 0.181 0.000 0.986 16 S HN 0.708 nan 8.310 nan 0.000 0.502 17 R N 0.522 121.080 120.500 0.097 0.000 2.867 17 R HA 0.844 5.180 4.340 -0.008 0.000 0.268 17 R C -1.256 175.071 176.300 0.045 0.000 1.014 17 R CA -1.014 55.125 56.100 0.066 0.000 0.946 17 R CB 2.130 32.465 30.300 0.058 0.000 1.208 17 R HN 0.688 nan 8.270 nan 0.000 0.477 18 A N 1.053 123.894 122.820 0.036 0.000 2.520 18 A HA 0.673 4.988 4.320 -0.008 0.000 0.298 18 A C -1.383 176.214 177.584 0.021 0.000 1.051 18 A CA -0.600 51.451 52.037 0.023 0.000 0.690 18 A CB 2.038 21.046 19.000 0.014 0.000 1.281 18 A HN 0.323 nan 8.150 nan 0.000 0.402 19 V N 1.855 121.781 119.914 0.020 0.000 2.760 19 V HA 0.604 4.719 4.120 -0.008 0.000 0.309 19 V C -0.722 175.388 176.094 0.027 0.000 1.077 19 V CA -0.499 61.815 62.300 0.023 0.000 0.910 19 V CB 2.145 33.986 31.823 0.029 0.000 1.008 19 V HN 0.846 nan 8.190 nan 0.000 0.424 20 V N 5.286 125.214 119.914 0.023 0.000 2.555 20 V HA 0.724 4.839 4.120 -0.008 0.000 0.302 20 V C -0.369 175.797 176.094 0.120 0.000 1.038 20 V CA -0.508 61.813 62.300 0.035 0.000 0.887 20 V CB 1.587 33.359 31.823 -0.085 0.000 0.991 20 V HN 0.909 nan 8.190 nan 0.000 0.434 21 M N 2.766 122.503 119.600 0.229 0.000 2.531 21 M HA 0.526 5.001 4.480 -0.008 0.000 0.286 21 M C -0.860 175.710 176.300 0.451 0.000 1.232 21 M CA -0.693 54.791 55.300 0.307 0.000 0.877 21 M CB 1.881 34.644 32.600 0.271 0.000 1.726 21 M HN 0.791 nan 8.290 nan 0.000 0.463 22 D N -1.104 119.538 120.400 0.403 0.000 2.398 22 D HA 0.081 4.716 4.640 -0.008 0.000 0.247 22 D C 0.732 177.261 176.300 0.382 0.000 1.227 22 D CA -0.159 54.030 54.000 0.316 0.000 0.980 22 D CB 0.380 41.312 40.800 0.220 0.000 1.106 22 D HN 0.800 nan 8.370 nan 0.000 0.493 23 H N -1.384 117.799 119.070 0.188 0.000 2.489 23 H HA -0.091 4.461 4.556 -0.008 0.000 0.293 23 H C 0.704 176.195 175.328 0.271 0.000 1.066 23 H CA 1.350 57.461 56.048 0.106 0.000 1.305 23 H CB 0.177 29.753 29.762 -0.310 0.000 1.386 23 H HN 0.395 nan 8.280 nan 0.000 0.551 24 D N 0.002 120.600 120.400 0.329 0.000 2.336 24 D HA 0.078 4.713 4.640 -0.008 0.000 0.229 24 D C 0.382 176.852 176.300 0.283 0.000 1.061 24 D CA 0.775 54.943 54.000 0.279 0.000 0.875 24 D CB 0.023 40.939 40.800 0.194 0.000 0.904 24 D HN 0.587 nan 8.370 nan 0.000 0.525 25 A N 1.320 124.376 122.820 0.394 0.000 2.914 25 A HA -0.188 4.127 4.320 -0.008 0.000 0.280 25 A C -0.308 177.422 177.584 0.242 0.000 1.447 25 A CA 0.312 52.567 52.037 0.363 0.000 0.759 25 A CB -2.043 17.104 19.000 0.244 0.000 1.034 25 A HN 0.321 nan 8.150 nan 0.000 0.529 26 N N -0.217 118.624 118.700 0.235 0.000 2.362 26 N HA 0.546 5.281 4.740 -0.008 0.000 0.298 26 N C -0.320 175.293 175.510 0.173 0.000 1.048 26 N CA -0.620 52.534 53.050 0.173 0.000 0.858 26 N CB 1.119 39.694 38.487 0.146 0.000 1.218 26 N HN 0.312 nan 8.380 nan 0.000 0.488 27 I N 2.809 123.457 120.570 0.129 0.000 2.705 27 I HA -0.067 4.098 4.170 -0.008 0.000 0.291 27 I C 1.704 177.881 176.117 0.100 0.000 1.146 27 I CA -0.045 61.319 61.300 0.108 0.000 1.383 27 I CB -0.372 37.673 38.000 0.076 0.000 1.454 27 I HN 0.448 nan 8.210 nan 0.000 0.581 28 I N 2.765 123.406 120.570 0.118 0.000 2.163 28 I HA -0.170 3.995 4.170 -0.008 0.000 0.243 28 I C 1.280 177.414 176.117 0.028 0.000 1.085 28 I CA 1.044 62.397 61.300 0.089 0.000 1.347 28 I CB -0.886 37.163 38.000 0.082 0.000 1.044 28 I HN 0.827 nan 8.210 nan 0.000 0.408 29 S N -1.817 113.892 115.700 0.014 0.000 2.656 29 S HA 0.584 5.050 4.470 -0.008 0.000 0.265 29 S C -1.450 173.154 174.600 0.007 0.000 1.132 29 S CA -0.753 57.449 58.200 0.003 0.000 0.819 29 S CB 0.743 63.929 63.200 -0.023 0.000 1.119 29 S HN -0.194 nan 8.310 nan 0.000 0.476 30 V N 1.214 121.132 119.914 0.007 0.000 2.925 30 V HA 0.848 4.963 4.120 -0.008 0.000 0.311 30 V C -0.355 175.747 176.094 0.013 0.000 1.104 30 V CA -0.470 61.838 62.300 0.014 0.000 0.954 30 V CB 2.085 33.920 31.823 0.020 0.000 1.022 30 V HN 0.918 nan 8.190 nan 0.000 0.427 31 S N 2.132 117.845 115.700 0.022 0.000 2.568 31 S HA 0.690 5.156 4.470 -0.008 0.000 0.293 31 S C -1.203 173.425 174.600 0.046 0.000 1.089 31 S CA -0.519 57.701 58.200 0.032 0.000 0.945 31 S CB 1.799 65.021 63.200 0.036 0.000 1.077 31 S HN 0.695 nan 8.310 nan 0.000 0.485 32 Q N 2.681 122.516 119.800 0.058 0.000 3.025 32 Q HA 0.191 4.527 4.340 -0.008 0.000 0.216 32 Q C -1.646 174.404 176.000 0.085 0.000 0.828 32 Q CA -0.215 55.627 55.803 0.066 0.000 0.806 32 Q CB 0.867 29.630 28.738 0.042 0.000 1.423 32 Q HN 0.650 nan 8.270 nan 0.000 0.455 33 R N 1.745 122.328 120.500 0.138 0.000 2.343 33 R HA 0.356 4.692 4.340 -0.008 0.000 0.320 33 R C -0.192 176.202 176.300 0.155 0.000 0.956 33 R CA -0.681 55.520 56.100 0.168 0.000 0.836 33 R CB 1.853 32.344 30.300 0.318 0.000 1.151 33 R HN 0.391 nan 8.270 nan 0.000 0.450 34 E N 3.553 123.781 120.200 0.046 0.000 2.384 34 E HA 0.064 4.410 4.350 -0.008 0.000 0.266 34 E C -0.690 175.878 176.600 -0.055 0.000 1.012 34 E CA 0.400 56.738 56.400 -0.103 0.000 0.901 34 E CB 0.477 30.113 29.700 -0.106 0.000 0.967 34 E HN 0.300 nan 8.360 nan 0.000 0.435 35 F N 0.060 119.984 119.950 -0.043 0.000 2.631 35 F HA 0.432 4.954 4.527 -0.008 0.000 0.328 35 F C 0.107 175.816 175.800 -0.152 0.000 1.067 35 F CA -1.480 56.472 58.000 -0.080 0.000 0.969 35 F CB 0.437 39.381 39.000 -0.093 0.000 1.332 35 F HN 0.222 nan 8.300 nan 0.000 0.490 36 E N 1.188 121.454 120.200 0.109 0.000 2.328 36 E HA 0.020 4.366 4.350 -0.008 0.000 0.265 36 E C -0.644 175.910 176.600 -0.077 0.000 1.057 36 E CA -0.378 56.011 56.400 -0.019 0.000 0.916 36 E CB 0.482 30.181 29.700 -0.002 0.000 0.993 36 E HN 0.414 nan 8.360 nan 0.000 0.446 37 Q N 4.024 123.722 119.800 -0.170 0.000 2.431 37 Q HA 0.117 4.453 4.340 -0.008 0.000 0.234 37 Q C -0.567 175.087 176.000 -0.577 0.000 1.203 37 Q CA 0.024 55.689 55.803 -0.230 0.000 0.902 37 Q CB -0.192 28.420 28.738 -0.210 0.000 1.455 37 Q HN 0.465 nan 8.270 nan 0.000 0.515 38 I N 3.295 123.728 120.570 -0.228 0.000 2.363 38 I HA -0.044 4.121 4.170 -0.008 0.000 0.292 38 I C -0.313 175.666 176.117 -0.229 0.000 1.075 38 I CA -0.081 61.063 61.300 -0.260 0.000 1.333 38 I CB 0.017 37.999 38.000 -0.031 0.000 1.415 38 I HN 0.246 nan 8.210 nan 0.000 0.502 39 Y N 8.457 128.795 120.300 0.063 0.000 2.907 39 Y HA 0.300 4.845 4.550 -0.008 0.000 0.332 39 Y C -1.314 174.600 175.900 0.023 0.000 1.211 39 Y CA -3.072 55.056 58.100 0.047 0.000 1.387 39 Y CB -0.782 37.692 38.460 0.023 0.000 1.396 39 Y HN 0.528 nan 8.280 nan 0.000 0.519 40 P HA -0.271 nan 4.420 nan 0.000 0.219 40 P C 0.369 177.620 177.300 -0.082 0.000 1.159 40 P CA 1.963 65.100 63.100 0.062 0.000 0.944 40 P CB 0.713 32.529 31.700 0.194 0.000 0.792 41 K N -2.213 118.057 120.400 -0.217 0.000 2.175 41 K HA 0.458 4.773 4.320 -0.008 0.000 0.257 41 K C -3.043 173.420 176.600 -0.228 0.000 1.026 41 K CA -2.030 54.050 56.287 -0.344 0.000 0.866 41 K CB 0.777 32.882 32.500 -0.659 0.000 1.474 41 K HN -0.232 nan 8.250 nan 0.000 0.442 42 P HA 0.097 nan 4.420 nan 0.000 0.271 42 P C 0.435 177.763 177.300 0.047 0.000 1.220 42 P CA 1.196 64.243 63.100 -0.089 0.000 0.768 42 P CB 0.548 32.200 31.700 -0.079 0.000 0.848 43 G N 1.127 109.986 108.800 0.097 0.000 2.199 43 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.254 43 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.254 43 G C -0.655 174.432 174.900 0.312 0.000 0.982 43 G CA -0.429 44.780 45.100 0.183 0.000 0.632 43 G HN 0.382 nan 8.290 nan 0.000 0.529 44 W N 0.037 121.269 121.300 -0.113 0.000 2.606 44 W HA 0.755 5.410 4.660 -0.007 0.000 0.332 44 W C -0.038 176.472 176.519 -0.015 0.000 1.052 44 W CA -1.437 55.843 57.345 -0.109 0.000 1.223 44 W CB 1.644 31.044 29.460 -0.101 0.000 1.383 44 W HN 0.320 nan 8.180 nan 0.000 0.524 45 V N 1.870 121.875 119.914 0.151 0.000 2.808 45 V HA 0.566 4.682 4.120 -0.008 0.000 0.308 45 V C -0.483 175.570 176.094 -0.068 0.000 1.099 45 V CA -1.220 61.131 62.300 0.085 0.000 0.920 45 V CB 1.764 33.564 31.823 -0.039 0.000 1.014 45 V HN 0.569 nan 8.190 nan 0.000 0.425 46 E N 1.567 121.752 120.200 -0.026 0.000 2.446 46 E HA 0.802 5.147 4.350 -0.008 0.000 0.267 46 E C -1.665 174.991 176.600 0.094 0.000 0.955 46 E CA -0.955 55.420 56.400 -0.042 0.000 0.842 46 E CB 2.069 31.809 29.700 0.067 0.000 1.504 46 E HN 0.776 nan 8.360 nan 0.000 0.438 47 H N -0.414 118.652 119.070 -0.006 0.000 3.042 47 H HA 0.222 4.773 4.556 -0.007 0.000 0.346 47 H C -1.592 173.697 175.328 -0.065 0.000 1.294 47 H CA -0.883 55.162 56.048 -0.005 0.000 1.141 47 H CB 1.462 31.230 29.762 0.011 0.000 1.872 47 H HN 0.370 nan 8.280 nan 0.000 0.541 48 D N 2.887 123.305 120.400 0.030 0.000 2.380 48 D HA 0.132 4.768 4.640 -0.008 0.000 0.230 48 D C -1.688 174.544 176.300 -0.114 0.000 1.154 48 D CA -1.726 52.250 54.000 -0.041 0.000 0.859 48 D CB 1.510 42.300 40.800 -0.018 0.000 1.045 48 D HN 0.141 nan 8.370 nan 0.000 0.495 49 P HA -0.210 nan 4.420 nan 0.000 0.217 49 P C 1.744 179.001 177.300 -0.071 0.000 1.148 49 P CA 1.294 64.173 63.100 -0.369 0.000 0.834 49 P CB 0.159 31.385 31.700 -0.789 0.000 0.783 50 M N -0.521 119.086 119.600 0.012 0.000 2.064 50 M HA -0.150 4.325 4.480 -0.008 0.000 0.260 50 M C 2.329 178.707 176.300 0.130 0.000 1.073 50 M CA 1.854 57.282 55.300 0.214 0.000 1.124 50 M CB -1.922 30.776 32.600 0.162 0.000 1.326 50 M HN 0.098 nan 8.290 nan 0.000 0.410 51 E N 1.015 121.216 120.200 0.002 0.000 2.136 51 E HA -0.273 4.072 4.350 -0.008 0.000 0.208 51 E C 1.906 178.361 176.600 -0.242 0.000 1.035 51 E CA 2.165 58.527 56.400 -0.062 0.000 0.838 51 E CB -0.402 29.274 29.700 -0.040 0.000 0.748 51 E HN 0.381 nan 8.360 nan 0.000 0.459 52 I N 0.927 121.255 120.570 -0.404 0.000 2.127 52 I HA -0.253 3.912 4.170 -0.008 0.000 0.241 52 I C 2.340 178.322 176.117 -0.226 0.000 1.075 52 I CA 2.056 62.987 61.300 -0.616 0.000 1.334 52 I CB -0.589 37.163 38.000 -0.413 0.000 1.040 52 I HN 0.455 nan 8.210 nan 0.000 0.405 53 W N 1.566 122.762 121.300 -0.173 0.000 2.338 53 W HA -0.293 4.362 4.660 -0.008 0.000 0.325 53 W C 2.545 178.826 176.519 -0.396 0.000 1.206 53 W CA 1.612 58.858 57.345 -0.165 0.000 1.257 53 W CB -0.670 28.796 29.460 0.009 0.000 1.184 53 W HN 0.185 nan 8.180 nan 0.000 0.456 54 A N 1.700 123.981 122.820 -0.897 0.000 1.882 54 A HA -0.409 3.906 4.320 -0.008 0.000 0.220 54 A C 2.032 178.433 177.584 -1.972 0.000 1.253 54 A CA 4.186 55.349 52.037 -1.455 0.000 0.664 54 A CB -1.785 16.855 19.000 -0.599 0.000 0.838 54 A HN 0.604 nan 8.150 nan 0.000 0.460 55 T N -1.765 112.214 114.554 -0.960 0.000 2.493 55 T HA -0.409 3.936 4.350 -0.008 0.000 0.256 55 T C 1.840 176.166 174.700 -0.622 0.000 1.195 55 T CA 2.269 64.043 62.100 -0.543 0.000 1.183 55 T CB -0.905 67.993 68.868 0.050 0.000 0.863 55 T HN 0.516 nan 8.240 nan 0.000 0.418 56 Q N 1.839 121.393 119.800 -0.410 0.000 2.065 56 Q HA -0.214 4.122 4.340 -0.008 0.000 0.213 56 Q C 2.427 178.189 176.000 -0.395 0.000 1.012 56 Q CA 2.924 58.558 55.803 -0.282 0.000 0.876 56 Q CB -0.978 27.654 28.738 -0.177 0.000 0.954 56 Q HN 0.780 nan 8.270 nan 0.000 0.413 57 S N -0.449 114.774 115.700 -0.796 0.000 2.365 57 S HA -0.244 4.221 4.470 -0.008 0.000 0.225 57 S C 1.572 175.987 174.600 -0.308 0.000 1.039 57 S CA 1.459 59.225 58.200 -0.724 0.000 1.033 57 S CB -1.296 61.133 63.200 -1.286 0.000 0.887 57 S HN 0.618 nan 8.310 nan 0.000 0.447 58 W N 2.214 123.355 121.300 -0.265 0.000 2.284 58 W HA -0.281 4.374 4.660 -0.007 0.000 0.337 58 W C 2.907 179.360 176.519 -0.110 0.000 1.322 58 W CA 1.219 58.470 57.345 -0.157 0.000 1.245 58 W CB -1.745 27.646 29.460 -0.115 0.000 1.141 58 W HN 0.219 nan 8.180 nan 0.000 0.465 59 T N 1.559 116.240 114.554 0.212 0.000 2.531 59 T HA -0.371 3.974 4.350 -0.008 0.000 0.261 59 T C 1.602 176.328 174.700 0.043 0.000 1.141 59 T CA 1.961 64.122 62.100 0.100 0.000 1.176 59 T CB -1.210 67.692 68.868 0.057 0.000 0.863 59 T HN 0.047 nan 8.240 nan 0.000 0.424 60 L N 1.489 122.709 121.223 -0.004 0.000 1.997 60 L HA -0.184 4.151 4.340 -0.008 0.000 0.227 60 L C 2.579 179.449 176.870 -0.000 0.000 1.087 60 L CA 1.804 56.635 54.840 -0.015 0.000 0.797 60 L CB -1.403 40.629 42.059 -0.046 0.000 0.902 60 L HN 0.261 nan 8.230 nan 0.000 0.441 61 V N 0.097 120.020 119.914 0.014 0.000 2.220 61 V HA -0.348 3.767 4.120 -0.008 0.000 0.246 61 V C 2.485 178.590 176.094 0.018 0.000 1.049 61 V CA 2.115 64.429 62.300 0.023 0.000 1.003 61 V CB -0.897 30.956 31.823 0.050 0.000 0.634 61 V HN 0.540 nan 8.190 nan 0.000 0.444 62 E N 0.045 120.267 120.200 0.037 0.000 2.200 62 E HA -0.280 4.065 4.350 -0.008 0.000 0.211 62 E C 1.963 178.561 176.600 -0.004 0.000 1.048 62 E CA 2.090 58.499 56.400 0.015 0.000 0.851 62 E CB -0.595 29.117 29.700 0.020 0.000 0.747 62 E HN 0.535 nan 8.360 nan 0.000 0.462 63 V N 0.755 120.666 119.914 -0.006 0.000 2.220 63 V HA -0.304 3.811 4.120 -0.008 0.000 0.242 63 V C 2.196 178.260 176.094 -0.049 0.000 1.041 63 V CA 1.819 64.102 62.300 -0.029 0.000 0.990 63 V CB -0.849 30.955 31.823 -0.033 0.000 0.634 63 V HN 0.165 nan 8.190 nan 0.000 0.452 64 L N 0.112 121.305 121.223 -0.051 0.000 2.179 64 L HA -0.404 3.931 4.340 -0.008 0.000 0.246 64 L C 2.566 179.406 176.870 -0.050 0.000 1.120 64 L CA 3.104 57.910 54.840 -0.057 0.000 0.846 64 L CB -1.178 40.864 42.059 -0.029 0.000 0.958 64 L HN 0.417 nan 8.230 nan 0.000 0.444 65 A N -0.146 122.656 122.820 -0.029 0.000 1.848 65 A HA -0.332 3.983 4.320 -0.008 0.000 0.217 65 A C 1.989 179.557 177.584 -0.028 0.000 1.220 65 A CA 2.788 54.812 52.037 -0.023 0.000 0.645 65 A CB -0.998 17.993 19.000 -0.016 0.000 0.842 65 A HN 0.635 nan 8.150 nan 0.000 0.451 66 K N -0.336 120.048 120.400 -0.027 0.000 2.641 66 K HA 0.066 4.381 4.320 -0.008 0.000 0.195 66 K C 0.821 177.402 176.600 -0.032 0.000 1.041 66 K CA 1.340 57.611 56.287 -0.026 0.000 0.937 66 K CB -0.369 32.118 32.500 -0.021 0.000 0.779 66 K HN 0.462 nan 8.250 nan 0.000 0.492 67 A N 0.577 123.370 122.820 -0.045 0.000 2.664 67 A HA 0.107 4.422 4.320 -0.008 0.000 0.222 67 A C -0.316 177.238 177.584 -0.049 0.000 1.320 67 A CA 0.071 52.075 52.037 -0.053 0.000 1.029 67 A CB 0.680 19.625 19.000 -0.091 0.000 1.318 67 A HN 0.372 nan 8.150 nan 0.000 0.589 68 D N -0.474 119.900 120.400 -0.043 0.000 2.907 68 D HA -0.143 4.492 4.640 -0.008 0.000 0.226 68 D C -0.425 175.857 176.300 -0.029 0.000 1.141 68 D CA 0.932 54.916 54.000 -0.026 0.000 0.779 68 D CB -1.413 39.383 40.800 -0.007 0.000 1.095 68 D HN 0.448 nan 8.370 nan 0.000 0.430 69 I N 0.820 121.345 120.570 -0.074 0.000 2.472 69 I HA 0.175 4.340 4.170 -0.008 0.000 0.290 69 I C 1.067 177.168 176.117 -0.025 0.000 1.016 69 I CA -0.081 61.173 61.300 -0.076 0.000 1.348 69 I CB 1.353 39.192 38.000 -0.269 0.000 1.417 69 I HN -0.051 nan 8.210 nan 0.000 0.521 70 S N 1.952 117.665 115.700 0.022 0.000 2.537 70 S HA 0.308 4.774 4.470 -0.008 0.000 0.301 70 S C 0.976 175.600 174.600 0.039 0.000 1.092 70 S CA -0.357 57.858 58.200 0.025 0.000 1.048 70 S CB 1.495 64.713 63.200 0.030 0.000 1.053 70 S HN 0.689 nan 8.310 nan 0.000 0.501 71 S N 0.831 116.548 115.700 0.028 0.000 2.434 71 S HA -0.289 4.177 4.470 -0.008 0.000 0.243 71 S C 0.901 175.528 174.600 0.044 0.000 1.045 71 S CA 1.891 60.109 58.200 0.031 0.000 1.019 71 S CB -1.138 62.075 63.200 0.022 0.000 0.811 71 S HN 0.949 nan 8.310 nan 0.000 0.485 72 D N 1.100 121.530 120.400 0.049 0.000 2.336 72 D HA -0.018 4.618 4.640 -0.008 0.000 0.229 72 D C 1.459 177.804 176.300 0.075 0.000 1.061 72 D CA 0.248 54.279 54.000 0.052 0.000 0.875 72 D CB -0.360 40.465 40.800 0.040 0.000 0.904 72 D HN 0.738 nan 8.370 nan 0.000 0.525 73 Q N -0.084 119.784 119.800 0.114 0.000 2.164 73 Q HA 0.218 4.553 4.340 -0.008 0.000 0.226 73 Q C 0.157 176.303 176.000 0.243 0.000 0.813 73 Q CA -0.352 55.558 55.803 0.178 0.000 0.978 73 Q CB 0.607 29.513 28.738 0.279 0.000 1.149 73 Q HN 0.445 nan 8.270 nan 0.000 0.489 74 I N -2.014 118.660 120.570 0.174 0.000 2.441 74 I HA 0.686 4.851 4.170 -0.008 0.000 0.295 74 I C 0.880 177.021 176.117 0.040 0.000 0.994 74 I CA -0.613 60.775 61.300 0.147 0.000 1.144 74 I CB 1.613 39.686 38.000 0.122 0.000 1.314 74 I HN -0.078 nan 8.210 nan 0.000 0.445 75 A N 4.803 127.593 122.820 -0.050 0.000 1.835 75 A HA 0.524 4.840 4.320 -0.008 0.000 0.215 75 A C 1.336 178.890 177.584 -0.050 0.000 1.199 75 A CA 1.877 53.874 52.037 -0.068 0.000 0.615 75 A CB -0.808 18.057 19.000 -0.225 0.000 0.838 75 A HN 1.370 nan 8.150 nan 0.000 0.444 76 A N -2.549 120.218 122.820 -0.088 0.000 2.594 76 A HA 0.682 4.997 4.320 -0.008 0.000 0.307 76 A C -1.614 175.961 177.584 -0.016 0.000 1.203 76 A CA -0.454 51.564 52.037 -0.033 0.000 0.644 76 A CB 0.218 19.209 19.000 -0.015 0.000 1.349 76 A HN 0.348 nan 8.150 nan 0.000 0.510 77 I N 0.911 121.491 120.570 0.017 0.000 2.439 77 I HA 0.527 4.692 4.170 -0.008 0.000 0.283 77 I C 0.726 176.880 176.117 0.063 0.000 1.023 77 I CA 0.018 61.340 61.300 0.036 0.000 1.100 77 I CB 1.779 39.802 38.000 0.039 0.000 1.238 77 I HN 0.829 nan 8.210 nan 0.000 0.445 78 G N 7.078 115.915 108.800 0.062 0.000 2.562 78 G HA2 0.716 4.671 3.960 -0.008 0.000 0.275 78 G HA3 0.716 4.671 3.960 -0.008 0.000 0.275 78 G C -0.529 174.402 174.900 0.051 0.000 1.196 78 G CA -0.258 44.886 45.100 0.073 0.000 0.908 78 G HN 0.430 nan 8.290 nan 0.000 0.524 79 I N 0.464 121.056 120.570 0.036 0.000 2.649 79 I HA 0.315 4.481 4.170 -0.008 0.000 0.289 79 I C -0.532 175.580 176.117 -0.007 0.000 1.222 79 I CA -0.513 60.796 61.300 0.014 0.000 1.046 79 I CB 1.733 39.736 38.000 0.005 0.000 1.272 79 I HN 0.587 nan 8.210 nan 0.000 0.425 80 T N 3.353 117.907 114.554 -0.001 0.000 2.883 80 T HA 0.783 5.128 4.350 -0.008 0.000 0.296 80 T C -0.620 174.084 174.700 0.007 0.000 1.117 80 T CA -1.053 61.040 62.100 -0.011 0.000 1.006 80 T CB 2.912 71.771 68.868 -0.016 0.000 1.191 80 T HN 0.847 nan 8.240 nan 0.000 0.508 81 N N -0.726 117.969 118.700 -0.008 0.000 3.227 81 N HA 0.359 5.094 4.740 -0.008 0.000 0.241 81 N C -1.588 173.912 175.510 -0.016 0.000 1.480 81 N CA -1.415 51.647 53.050 0.019 0.000 0.886 81 N CB 0.921 39.432 38.487 0.039 0.000 1.406 81 N HN 0.744 nan 8.380 nan 0.000 0.514 82 Q N -0.301 119.527 119.800 0.046 0.000 2.373 82 Q HA 0.355 4.690 4.340 -0.008 0.000 0.255 82 Q C 0.056 176.036 176.000 -0.033 0.000 0.980 82 Q CA -0.357 55.456 55.803 0.015 0.000 0.882 82 Q CB 1.475 30.363 28.738 0.250 0.000 1.249 82 Q HN 0.545 nan 8.270 nan 0.000 0.438 83 R N 0.655 121.030 120.500 -0.208 0.000 2.254 83 R HA 0.016 4.351 4.340 -0.008 0.000 0.193 83 R C 0.716 177.016 176.300 0.000 0.000 0.929 83 R CA 0.451 56.467 56.100 -0.139 0.000 1.038 83 R CB 0.514 30.670 30.300 -0.239 0.000 1.009 83 R HN 0.638 nan 8.270 nan 0.000 0.512 84 E N -0.358 119.943 120.200 0.169 0.000 2.372 84 E HA 0.071 4.417 4.350 -0.008 0.000 0.201 84 E C -0.174 176.541 176.600 0.192 0.000 0.938 84 E CA 0.328 56.853 56.400 0.209 0.000 0.944 84 E CB 0.305 30.174 29.700 0.281 0.000 0.937 84 E HN -0.021 nan 8.360 nan 0.000 0.495 85 T N 2.597 117.300 114.554 0.248 0.000 2.525 85 T HA -0.033 4.312 4.350 -0.008 0.000 0.239 85 T C 0.062 174.772 174.700 0.017 0.000 1.047 85 T CA 0.620 62.794 62.100 0.123 0.000 1.215 85 T CB -0.246 68.745 68.868 0.204 0.000 1.025 85 T HN 0.025 nan 8.240 nan 0.000 0.487 86 T N 4.684 119.215 114.554 -0.038 0.000 2.837 86 T HA 0.650 4.995 4.350 -0.008 0.000 0.285 86 T C 0.217 174.811 174.700 -0.177 0.000 0.984 86 T CA -0.754 61.277 62.100 -0.115 0.000 1.049 86 T CB 0.598 69.474 68.868 0.014 0.000 0.947 86 T HN 0.453 nan 8.240 nan 0.000 0.472 87 I N 1.133 121.535 120.570 -0.280 0.000 2.969 87 I HA 0.757 4.922 4.170 -0.008 0.000 0.307 87 I C -0.819 175.296 176.117 -0.003 0.000 1.149 87 I CA -1.174 60.008 61.300 -0.196 0.000 1.008 87 I CB 2.255 40.015 38.000 -0.401 0.000 1.232 87 I HN 0.343 nan 8.210 nan 0.000 0.435 88 V N 2.677 122.678 119.914 0.144 0.000 2.932 88 V HA 0.674 4.790 4.120 -0.008 0.000 0.307 88 V C -1.705 174.585 176.094 0.326 0.000 1.147 88 V CA -0.399 62.052 62.300 0.252 0.000 0.951 88 V CB 2.194 34.106 31.823 0.148 0.000 1.031 88 V HN 0.969 nan 8.190 nan 0.000 0.426 89 W N 1.784 122.986 121.300 -0.164 0.000 3.074 89 W HA 0.771 5.427 4.660 -0.008 0.000 0.332 89 W C -0.918 175.501 176.519 -0.166 0.000 1.253 89 W CA -0.918 56.318 57.345 -0.182 0.000 1.180 89 W CB 0.930 30.244 29.460 -0.244 0.000 1.445 89 W HN 0.461 nan 8.180 nan 0.000 0.573 90 E N 2.775 122.995 120.200 0.035 0.000 2.417 90 E HA -0.043 4.303 4.350 -0.008 0.000 0.261 90 E C 1.135 177.678 176.600 -0.095 0.000 1.000 90 E CA 0.033 56.399 56.400 -0.055 0.000 0.919 90 E CB 1.395 31.118 29.700 0.038 0.000 0.955 90 E HN 0.483 nan 8.360 nan 0.000 0.455 91 K N 3.668 123.926 120.400 -0.237 0.000 2.054 91 K HA -0.119 4.197 4.320 -0.008 0.000 0.207 91 K C 1.287 177.995 176.600 0.180 0.000 1.031 91 K CA 0.812 57.018 56.287 -0.134 0.000 0.952 91 K CB -0.043 32.332 32.500 -0.208 0.000 0.775 91 K HN 0.412 nan 8.250 nan 0.000 0.447 92 E N 0.531 120.803 120.200 0.120 0.000 2.160 92 E HA -0.305 4.040 4.350 -0.008 0.000 0.237 92 E C 1.921 178.634 176.600 0.189 0.000 1.069 92 E CA 3.426 59.915 56.400 0.147 0.000 0.950 92 E CB -0.741 29.007 29.700 0.081 0.000 0.832 92 E HN 0.668 nan 8.360 nan 0.000 0.496 93 T N -2.337 112.302 114.554 0.143 0.000 2.699 93 T HA -0.182 4.163 4.350 -0.008 0.000 0.268 93 T C 1.569 176.407 174.700 0.229 0.000 1.036 93 T CA 2.363 64.553 62.100 0.150 0.000 1.147 93 T CB -0.663 68.271 68.868 0.109 0.000 0.862 93 T HN 0.702 nan 8.240 nan 0.000 0.446 94 G N 1.345 110.322 108.800 0.295 0.000 2.149 94 G HA2 -0.235 3.721 3.960 -0.008 0.000 0.235 94 G HA3 -0.235 3.721 3.960 -0.008 0.000 0.235 94 G C -0.170 174.918 174.900 0.313 0.000 1.018 94 G CA 0.503 45.845 45.100 0.403 0.000 0.728 94 G HN 1.037 nan 8.290 nan 0.000 0.508 95 K N 0.175 120.745 120.400 0.282 0.000 2.259 95 K HA 0.784 5.100 4.320 -0.008 0.000 0.249 95 K C -2.829 173.877 176.600 0.177 0.000 0.942 95 K CA -2.418 53.977 56.287 0.180 0.000 0.816 95 K CB 3.000 35.573 32.500 0.122 0.000 1.155 95 K HN -0.014 nan 8.250 nan 0.000 0.428 96 P HA 0.107 nan 4.420 nan 0.000 0.275 96 P C 0.010 177.346 177.300 0.060 0.000 1.227 96 P CA -0.411 62.691 63.100 0.004 0.000 0.781 96 P CB 0.374 31.962 31.700 -0.185 0.000 0.906 97 I N -0.403 120.229 120.570 0.105 0.000 3.904 97 I HA 0.476 4.641 4.170 -0.008 0.000 0.333 97 I C -0.285 175.966 176.117 0.223 0.000 1.361 97 I CA -0.450 60.925 61.300 0.125 0.000 1.116 97 I CB -0.571 37.494 38.000 0.108 0.000 1.028 97 I HN 0.142 nan 8.210 nan 0.000 0.398 98 Y N 0.282 120.592 120.300 0.017 0.000 2.755 98 Y HA 0.246 4.792 4.550 -0.007 0.000 0.368 98 Y C -0.561 175.312 175.900 -0.046 0.000 1.177 98 Y CA -1.444 56.671 58.100 0.026 0.000 1.290 98 Y CB 0.632 39.151 38.460 0.099 0.000 1.415 98 Y HN 0.039 nan 8.280 nan 0.000 0.501 99 N N 1.605 120.408 118.700 0.171 0.000 2.178 99 N HA 0.375 5.111 4.740 -0.008 0.000 0.222 99 N C -0.448 175.133 175.510 0.117 0.000 1.350 99 N CA 0.834 53.943 53.050 0.098 0.000 0.874 99 N CB 0.214 38.737 38.487 0.060 0.000 1.086 99 N HN 0.686 nan 8.380 nan 0.000 0.452 100 A N 0.145 122.959 122.820 -0.010 0.000 2.303 100 A HA 0.613 4.929 4.320 -0.008 0.000 0.317 100 A C 0.007 177.526 177.584 -0.109 0.000 1.149 100 A CA -0.570 51.418 52.037 -0.082 0.000 0.822 100 A CB 0.344 19.259 19.000 -0.141 0.000 1.131 100 A HN 0.541 nan 8.150 nan 0.000 0.493 101 I N 2.344 122.819 120.570 -0.159 0.000 2.362 101 I HA 0.293 4.459 4.170 -0.008 0.000 0.289 101 I C -0.337 175.652 176.117 -0.213 0.000 0.994 101 I CA -0.845 60.312 61.300 -0.240 0.000 1.158 101 I CB 1.663 39.437 38.000 -0.376 0.000 1.315 101 I HN 0.364 nan 8.210 nan 0.000 0.451 102 V N 5.149 124.881 119.914 -0.303 0.000 2.881 102 V HA -0.006 4.109 4.120 -0.008 0.000 0.303 102 V C 1.227 177.137 176.094 -0.307 0.000 1.070 102 V CA -0.559 61.560 62.300 -0.303 0.000 1.074 102 V CB 0.612 32.097 31.823 -0.564 0.000 1.012 102 V HN 0.979 nan 8.190 nan 0.000 0.482 103 W N 1.635 122.896 121.300 -0.064 0.000 2.336 103 W HA -0.263 4.392 4.660 -0.008 0.000 0.277 103 W C 1.539 177.969 176.519 -0.150 0.000 1.211 103 W CA 1.279 58.635 57.345 0.017 0.000 1.187 103 W CB -0.861 28.735 29.460 0.227 0.000 1.132 103 W HN 0.742 nan 8.180 nan 0.000 0.562 104 Q N 0.889 119.984 119.800 -1.175 0.000 2.079 104 Q HA -0.103 4.232 4.340 -0.008 0.000 0.200 104 Q C 1.277 176.895 176.000 -0.636 0.000 0.974 104 Q CA 1.521 56.628 55.803 -1.160 0.000 0.840 104 Q CB -0.221 27.788 28.738 -1.214 0.000 0.898 104 Q HN 0.221 nan 8.270 nan 0.000 0.430 105 C N 2.435 121.438 119.300 -0.495 0.000 2.590 105 C HA 0.030 4.486 4.460 -0.008 0.000 0.411 105 C C 0.833 175.604 174.990 -0.365 0.000 1.420 105 C CA -0.164 58.622 59.018 -0.387 0.000 1.643 105 C CB -0.400 27.080 27.740 -0.432 0.000 2.528 105 C HN 0.426 nan 8.230 nan 0.000 0.606 106 R N 5.400 125.725 120.500 -0.292 0.000 2.586 106 R HA 0.062 4.398 4.340 -0.008 0.000 0.306 106 R C 1.910 178.047 176.300 -0.271 0.000 1.079 106 R CA -0.313 55.653 56.100 -0.224 0.000 1.083 106 R CB -0.452 29.777 30.300 -0.119 0.000 1.306 106 R HN 0.811 nan 8.270 nan 0.000 0.567 107 R N 1.766 121.865 120.500 -0.668 0.000 2.120 107 R HA -0.082 4.253 4.340 -0.008 0.000 0.234 107 R C 0.470 176.516 176.300 -0.423 0.000 1.123 107 R CA 1.856 57.360 56.100 -0.993 0.000 0.975 107 R CB -0.203 28.677 30.300 -2.368 0.000 0.866 107 R HN 0.060 nan 8.270 nan 0.000 0.446 108 T N -2.005 112.359 114.554 -0.318 0.000 3.327 108 T HA 0.490 4.835 4.350 -0.008 0.000 0.241 108 T C 1.067 175.777 174.700 0.017 0.000 0.907 108 T CA 0.061 62.115 62.100 -0.076 0.000 0.931 108 T CB 1.015 69.850 68.868 -0.056 0.000 1.112 108 T HN 0.301 nan 8.240 nan 0.000 0.589 109 A N 1.609 124.450 122.820 0.034 0.000 1.878 109 A HA 0.062 4.377 4.320 -0.008 0.000 0.213 109 A C 2.339 180.007 177.584 0.141 0.000 1.192 109 A CA 0.407 52.492 52.037 0.080 0.000 0.619 109 A CB -0.351 18.684 19.000 0.057 0.000 0.837 109 A HN 0.495 nan 8.150 nan 0.000 0.446 110 E N 0.087 120.373 120.200 0.144 0.000 2.063 110 E HA -0.283 4.062 4.350 -0.008 0.000 0.221 110 E C 1.908 178.581 176.600 0.122 0.000 1.052 110 E CA 1.905 58.395 56.400 0.149 0.000 0.891 110 E CB -0.607 29.152 29.700 0.099 0.000 0.792 110 E HN 0.614 nan 8.360 nan 0.000 0.482 111 I N 0.739 121.316 120.570 0.012 0.000 2.132 111 I HA -0.474 3.691 4.170 -0.008 0.000 0.238 111 I C 2.820 179.021 176.117 0.139 0.000 1.012 111 I CA 1.730 63.031 61.300 0.001 0.000 1.288 111 I CB -0.557 37.470 38.000 0.046 0.000 0.997 111 I HN 0.308 nan 8.210 nan 0.000 0.402 112 C N 0.289 119.683 119.300 0.156 0.000 2.363 112 C HA -0.214 4.242 4.460 -0.008 0.000 0.274 112 C C 2.730 177.854 174.990 0.223 0.000 1.183 112 C CA 1.013 60.143 59.018 0.187 0.000 1.771 112 C CB -1.194 26.659 27.740 0.189 0.000 2.059 112 C HN 0.520 nan 8.230 nan 0.000 0.455 113 E N -0.060 120.299 120.200 0.265 0.000 2.070 113 E HA -0.170 4.176 4.350 -0.008 0.000 0.197 113 E C 1.767 178.531 176.600 0.273 0.000 1.004 113 E CA 1.322 57.896 56.400 0.291 0.000 0.805 113 E CB -0.723 29.182 29.700 0.341 0.000 0.744 113 E HN 0.757 nan 8.360 nan 0.000 0.451 114 H N 0.103 119.237 119.070 0.107 0.000 2.280 114 H HA -0.167 4.384 4.556 -0.008 0.000 0.294 114 H C 2.335 177.706 175.328 0.071 0.000 1.064 114 H CA 1.460 57.555 56.048 0.079 0.000 1.208 114 H CB -0.277 29.526 29.762 0.068 0.000 1.365 114 H HN 0.042 nan 8.280 nan 0.000 0.511 115 L N 1.333 122.688 121.223 0.220 0.000 2.082 115 L HA -0.310 4.026 4.340 -0.008 0.000 0.223 115 L C 2.499 179.437 176.870 0.114 0.000 1.086 115 L CA 1.685 56.608 54.840 0.139 0.000 0.793 115 L CB -0.806 41.333 42.059 0.133 0.000 0.896 115 L HN 0.203 nan 8.230 nan 0.000 0.441 116 K N -0.434 120.045 120.400 0.133 0.000 2.000 116 K HA -0.239 4.076 4.320 -0.008 0.000 0.218 116 K C 2.275 178.920 176.600 0.076 0.000 1.053 116 K CA 1.817 58.172 56.287 0.114 0.000 0.946 116 K CB -0.398 32.188 32.500 0.144 0.000 0.723 116 K HN 0.174 nan 8.250 nan 0.000 0.446 117 R N 1.500 122.034 120.500 0.057 0.000 2.097 117 R HA -0.137 4.198 4.340 -0.008 0.000 0.236 117 R C 1.122 177.433 176.300 0.017 0.000 1.135 117 R CA 1.843 57.955 56.100 0.019 0.000 0.934 117 R CB -0.936 29.348 30.300 -0.025 0.000 0.846 117 R HN 0.349 nan 8.270 nan 0.000 0.431 118 D N 0.602 121.015 120.400 0.021 0.000 2.801 118 D HA 0.096 4.731 4.640 -0.008 0.000 0.249 118 D C 0.315 176.629 176.300 0.023 0.000 1.273 118 D CA 0.778 54.788 54.000 0.015 0.000 0.953 118 D CB -1.051 39.758 40.800 0.015 0.000 1.134 118 D HN 0.376 nan 8.370 nan 0.000 0.449 119 G N 0.745 109.562 108.800 0.028 0.000 2.242 119 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.265 119 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.265 119 G C 0.483 175.411 174.900 0.047 0.000 0.832 119 G CA 0.106 45.227 45.100 0.035 0.000 1.181 119 G HN 0.437 nan 8.290 nan 0.000 0.428 120 L N -0.449 120.812 121.223 0.063 0.000 2.700 120 L HA 0.294 4.629 4.340 -0.008 0.000 0.234 120 L C 2.019 178.954 176.870 0.109 0.000 1.156 120 L CA 0.496 55.392 54.840 0.093 0.000 0.946 120 L CB 0.015 42.131 42.059 0.095 0.000 1.216 120 L HN 0.482 nan 8.230 nan 0.000 0.493 121 E N 0.852 121.096 120.200 0.073 0.000 2.019 121 E HA -0.272 4.074 4.350 -0.008 0.000 0.208 121 E C 1.329 177.953 176.600 0.040 0.000 1.030 121 E CA 1.930 58.358 56.400 0.048 0.000 0.856 121 E CB 0.067 29.787 29.700 0.033 0.000 0.781 121 E HN 0.456 nan 8.360 nan 0.000 0.471 122 D N -0.797 119.627 120.400 0.041 0.000 2.280 122 D HA -0.204 4.431 4.640 -0.008 0.000 0.206 122 D C 1.669 177.992 176.300 0.037 0.000 0.988 122 D CA 0.972 54.989 54.000 0.028 0.000 0.886 122 D CB -0.136 40.683 40.800 0.032 0.000 0.914 122 D HN 0.302 nan 8.370 nan 0.000 0.473 123 Y N 1.301 121.591 120.300 -0.016 0.000 2.206 123 Y HA -0.098 4.446 4.550 -0.011 0.000 0.292 123 Y C 2.255 178.146 175.900 -0.015 0.000 1.123 123 Y CA 0.974 59.064 58.100 -0.017 0.000 1.142 123 Y CB -0.121 38.331 38.460 -0.013 0.000 1.006 123 Y HN -0.137 nan 8.280 nan 0.000 0.518 124 I N -0.117 120.467 120.570 0.023 0.000 2.110 124 I HA -0.295 3.871 4.170 -0.008 0.000 0.236 124 I C 2.533 178.568 176.117 -0.138 0.000 1.068 124 I CA 1.526 62.795 61.300 -0.052 0.000 1.333 124 I CB -0.865 37.149 38.000 0.024 0.000 1.054 124 I HN 0.145 nan 8.210 nan 0.000 0.402 125 R N 0.752 121.192 120.500 -0.101 0.000 2.154 125 R HA -0.167 4.169 4.340 -0.008 0.000 0.248 125 R C 2.228 178.460 176.300 -0.113 0.000 1.155 125 R CA 1.943 57.974 56.100 -0.114 0.000 0.979 125 R CB -0.038 30.212 30.300 -0.083 0.000 0.869 125 R HN 0.348 nan 8.270 nan 0.000 0.452 126 S N -0.626 114.990 115.700 -0.140 0.000 2.503 126 S HA 0.076 4.542 4.470 -0.008 0.000 0.217 126 S C 0.668 175.181 174.600 -0.146 0.000 0.999 126 S CA 0.328 58.448 58.200 -0.133 0.000 0.914 126 S CB 0.309 63.419 63.200 -0.151 0.000 0.782 126 S HN 0.439 nan 8.310 nan 0.000 0.520 127 N N 0.195 118.728 118.700 -0.278 0.000 2.171 127 N HA 0.096 4.831 4.740 -0.008 0.000 0.212 127 N C 0.768 176.245 175.510 -0.055 0.000 1.184 127 N CA 0.468 53.389 53.050 -0.214 0.000 0.888 127 N CB 0.931 39.035 38.487 -0.638 0.000 1.038 127 N HN 0.313 nan 8.380 nan 0.000 0.517 128 T N -4.499 110.003 114.554 -0.086 0.000 2.993 128 T HA 0.303 4.649 4.350 -0.008 0.000 0.260 128 T C 1.494 176.127 174.700 -0.112 0.000 0.939 128 T CA 0.264 62.323 62.100 -0.068 0.000 0.886 128 T CB 0.734 69.535 68.868 -0.111 0.000 1.209 128 T HN 0.087 nan 8.240 nan 0.000 0.518 129 G N 1.757 110.483 108.800 -0.123 0.000 2.168 129 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.263 129 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.263 129 G C 0.305 175.096 174.900 -0.182 0.000 0.977 129 G CA 0.692 45.718 45.100 -0.124 0.000 0.659 129 G HN 0.515 nan 8.290 nan 0.000 0.533 130 L N -1.613 119.450 121.223 -0.267 0.000 2.718 130 L HA 0.825 5.160 4.340 -0.008 0.000 0.147 130 L C 1.255 177.916 176.870 -0.348 0.000 1.748 130 L CA -0.195 54.377 54.840 -0.446 0.000 2.748 130 L CB 0.268 41.888 42.059 -0.732 0.000 2.984 130 L HN 0.167 nan 8.230 nan 0.000 0.700 131 V N -0.825 118.883 119.914 -0.344 0.000 3.298 131 V HA 0.197 4.312 4.120 -0.008 0.000 0.276 131 V C -1.263 174.819 176.094 -0.020 0.000 1.699 131 V CA -0.801 61.377 62.300 -0.204 0.000 1.039 131 V CB 2.514 34.094 31.823 -0.405 0.000 1.243 131 V HN 0.234 nan 8.190 nan 0.000 0.472 132 I N 3.329 123.935 120.570 0.061 0.000 2.371 132 I HA 0.550 4.715 4.170 -0.008 0.000 0.290 132 I C -0.394 175.894 176.117 0.286 0.000 1.028 132 I CA 0.619 62.024 61.300 0.176 0.000 1.345 132 I CB 0.887 38.979 38.000 0.153 0.000 1.407 132 I HN 0.717 nan 8.210 nan 0.000 0.501 133 D N 8.348 128.973 120.400 0.374 0.000 2.751 133 D HA 0.139 4.774 4.640 -0.008 0.000 0.236 133 D C -2.546 173.928 176.300 0.290 0.000 1.196 133 D CA -0.761 53.459 54.000 0.368 0.000 0.741 133 D CB 2.713 43.808 40.800 0.492 0.000 1.474 133 D HN 0.060 nan 8.370 nan 0.000 0.452 134 P HA -0.047 nan 4.420 nan 0.000 0.237 134 P C 1.295 178.636 177.300 0.069 0.000 1.178 134 P CA 0.269 63.423 63.100 0.090 0.000 0.766 134 P CB -0.117 31.584 31.700 0.002 0.000 0.876 135 Y N 1.412 121.620 120.300 -0.154 0.000 2.114 135 Y HA -0.133 4.412 4.550 -0.007 0.000 0.282 135 Y C 0.556 176.217 175.900 -0.398 0.000 1.165 135 Y CA 0.348 58.227 58.100 -0.369 0.000 1.148 135 Y CB -1.219 36.890 38.460 -0.585 0.000 0.972 135 Y HN -0.192 nan 8.280 nan 0.000 0.504 136 F N 0.090 120.141 119.950 0.168 0.000 2.385 136 F HA 0.260 4.784 4.527 -0.006 0.000 0.336 136 F C 1.786 177.643 175.800 0.094 0.000 1.100 136 F CA -0.142 57.880 58.000 0.037 0.000 1.116 136 F CB 0.704 39.687 39.000 -0.028 0.000 1.166 136 F HN -0.179 nan 8.300 nan 0.000 0.511 137 S N 1.759 117.623 115.700 0.274 0.000 2.368 137 S HA -0.242 4.223 4.470 -0.008 0.000 0.226 137 S C 2.356 177.079 174.600 0.205 0.000 1.044 137 S CA 1.152 59.490 58.200 0.231 0.000 1.062 137 S CB -1.462 61.923 63.200 0.308 0.000 0.931 137 S HN 1.018 nan 8.310 nan 0.000 0.440 138 G N 2.427 111.346 108.800 0.199 0.000 3.364 138 G HA2 -0.515 3.441 3.960 -0.008 0.000 0.282 138 G HA3 -0.515 3.441 3.960 -0.008 0.000 0.282 138 G C 1.641 176.607 174.900 0.110 0.000 1.007 138 G CA 3.669 48.843 45.100 0.125 0.000 0.817 138 G HN 0.900 nan 8.290 nan 0.000 1.152 139 T N -0.096 114.535 114.554 0.130 0.000 2.649 139 T HA -0.232 4.113 4.350 -0.008 0.000 0.268 139 T C 2.116 176.886 174.700 0.117 0.000 1.036 139 T CA 2.419 64.588 62.100 0.116 0.000 1.157 139 T CB -0.434 68.508 68.868 0.123 0.000 0.861 139 T HN 0.603 nan 8.240 nan 0.000 0.445 140 K N 0.840 121.295 120.400 0.091 0.000 1.969 140 K HA -0.094 4.221 4.320 -0.008 0.000 0.223 140 K C 2.421 179.100 176.600 0.132 0.000 1.048 140 K CA 1.993 58.308 56.287 0.046 0.000 0.983 140 K CB -1.245 31.250 32.500 -0.008 0.000 0.738 140 K HN 0.336 nan 8.250 nan 0.000 0.446 141 V N 1.910 121.917 119.914 0.155 0.000 2.243 141 V HA -0.432 3.683 4.120 -0.008 0.000 0.258 141 V C 2.408 178.569 176.094 0.112 0.000 1.073 141 V CA 2.703 65.100 62.300 0.162 0.000 1.069 141 V CB -1.202 30.673 31.823 0.086 0.000 0.681 141 V HN 0.478 nan 8.190 nan 0.000 0.457 142 K N -0.017 120.429 120.400 0.078 0.000 2.001 142 K HA -0.331 3.984 4.320 -0.008 0.000 0.223 142 K C 1.842 178.507 176.600 0.109 0.000 1.055 142 K CA 2.635 58.954 56.287 0.053 0.000 0.965 142 K CB -0.947 31.579 32.500 0.043 0.000 0.730 142 K HN 0.514 nan 8.250 nan 0.000 0.449 143 W N 0.779 122.060 121.300 -0.030 0.000 2.262 143 W HA -0.415 4.239 4.660 -0.009 0.000 0.349 143 W C 1.627 178.185 176.519 0.065 0.000 1.437 143 W CA 2.997 60.341 57.345 -0.002 0.000 1.392 143 W CB -0.817 28.551 29.460 -0.154 0.000 1.078 143 W HN 0.328 nan 8.180 nan 0.000 0.470 144 I N -0.329 120.489 120.570 0.413 0.000 2.039 144 I HA -0.382 3.783 4.170 -0.008 0.000 0.233 144 I C 2.405 178.521 176.117 -0.001 0.000 1.040 144 I CA 1.740 63.145 61.300 0.175 0.000 1.308 144 I CB -1.899 36.183 38.000 0.137 0.000 1.035 144 I HN 0.027 nan 8.210 nan 0.000 0.392 145 L N 0.606 121.834 121.223 0.009 0.000 2.107 145 L HA -0.283 4.052 4.340 -0.008 0.000 0.240 145 L C 1.330 178.139 176.870 -0.103 0.000 1.115 145 L CA 2.255 57.070 54.840 -0.042 0.000 0.840 145 L CB -1.878 40.152 42.059 -0.048 0.000 0.935 145 L HN 0.588 nan 8.230 nan 0.000 0.449 146 D N -2.083 118.222 120.400 -0.159 0.000 2.994 146 D HA 0.022 4.657 4.640 -0.008 0.000 0.240 146 D C 1.041 177.023 176.300 -0.530 0.000 1.195 146 D CA 0.096 53.931 54.000 -0.275 0.000 0.957 146 D CB -0.089 40.563 40.800 -0.248 0.000 1.105 146 D HN 0.493 nan 8.370 nan 0.000 0.477 147 H N -1.158 117.715 119.070 -0.328 0.000 3.672 147 H HA 0.144 4.696 4.556 -0.008 0.000 0.244 147 H C -0.210 174.997 175.328 -0.201 0.000 1.046 147 H CA 0.130 55.910 56.048 -0.447 0.000 1.111 147 H CB 1.193 30.333 29.762 -1.035 0.000 1.280 147 H HN 0.052 nan 8.280 nan 0.000 0.754 148 V N 1.563 121.459 119.914 -0.031 0.000 2.834 148 V HA 0.132 4.248 4.120 -0.008 0.000 0.313 148 V C 1.217 177.297 176.094 -0.025 0.000 1.060 148 V CA -0.135 62.179 62.300 0.023 0.000 0.989 148 V CB 2.740 34.598 31.823 0.059 0.000 1.041 148 V HN 0.155 nan 8.190 nan 0.000 0.459 149 E N 2.313 122.510 120.200 -0.004 0.000 2.023 149 E HA 0.064 4.410 4.350 -0.008 0.000 0.195 149 E C 1.949 178.534 176.600 -0.025 0.000 0.964 149 E CA 1.412 57.800 56.400 -0.020 0.000 0.845 149 E CB -0.846 28.850 29.700 -0.006 0.000 0.813 149 E HN 0.823 nan 8.360 nan 0.000 0.476 150 G N 1.213 110.004 108.800 -0.015 0.000 2.514 150 G HA2 -0.320 3.636 3.960 -0.008 0.000 0.217 150 G HA3 -0.320 3.636 3.960 -0.008 0.000 0.217 150 G C 1.215 176.097 174.900 -0.031 0.000 1.198 150 G CA 3.119 48.206 45.100 -0.021 0.000 0.780 150 G HN 0.468 nan 8.290 nan 0.000 0.565 151 S N 0.586 116.271 115.700 -0.026 0.000 4.154 151 S HA -0.515 3.951 4.470 -0.008 0.000 0.538 151 S C 1.707 176.278 174.600 -0.049 0.000 1.296 151 S CA 2.340 60.520 58.200 -0.033 0.000 3.684 151 S CB -1.258 61.923 63.200 -0.032 0.000 1.955 151 S HN 0.582 nan 8.310 nan 0.000 0.461 152 R N 2.094 122.561 120.500 -0.055 0.000 2.196 152 R HA -0.223 4.112 4.340 -0.008 0.000 0.259 152 R C 2.545 178.810 176.300 -0.059 0.000 1.154 152 R CA 2.416 58.478 56.100 -0.063 0.000 0.976 152 R CB -0.608 29.653 30.300 -0.065 0.000 0.888 152 R HN 0.789 nan 8.270 nan 0.000 0.453 153 E N 0.368 120.538 120.200 -0.050 0.000 2.000 153 E HA -0.248 4.097 4.350 -0.008 0.000 0.199 153 E C 1.947 178.518 176.600 -0.049 0.000 1.011 153 E CA 1.581 57.955 56.400 -0.045 0.000 0.836 153 E CB -0.496 29.182 29.700 -0.036 0.000 0.778 153 E HN 0.489 nan 8.360 nan 0.000 0.462 154 R N 1.526 121.998 120.500 -0.047 0.000 2.134 154 R HA -0.216 4.119 4.340 -0.008 0.000 0.248 154 R C 2.462 178.719 176.300 -0.072 0.000 1.143 154 R CA 1.604 57.672 56.100 -0.054 0.000 0.957 154 R CB -1.196 29.074 30.300 -0.050 0.000 0.867 154 R HN 0.215 nan 8.270 nan 0.000 0.441 155 A N 1.872 124.645 122.820 -0.078 0.000 1.859 155 A HA -0.285 4.030 4.320 -0.008 0.000 0.218 155 A C 2.401 179.931 177.584 -0.090 0.000 1.209 155 A CA 2.097 54.077 52.037 -0.095 0.000 0.639 155 A CB -0.762 18.184 19.000 -0.091 0.000 0.835 155 A HN 0.406 nan 8.150 nan 0.000 0.450 156 R N 0.031 120.487 120.500 -0.074 0.000 2.094 156 R HA -0.160 4.176 4.340 -0.008 0.000 0.239 156 R C 1.830 178.099 176.300 -0.051 0.000 1.137 156 R CA 1.810 57.873 56.100 -0.062 0.000 0.943 156 R CB -0.301 29.967 30.300 -0.053 0.000 0.850 156 R HN 0.627 nan 8.270 nan 0.000 0.433 157 R N 0.454 120.926 120.500 -0.047 0.000 2.526 157 R HA 0.060 4.396 4.340 -0.008 0.000 0.223 157 R C 0.506 176.778 176.300 -0.046 0.000 1.250 157 R CA 0.816 56.893 56.100 -0.038 0.000 1.227 157 R CB -0.909 29.372 30.300 -0.032 0.000 1.109 157 R HN 0.435 nan 8.270 nan 0.000 0.499 158 G N 1.513 110.278 108.800 -0.059 0.000 2.439 158 G HA2 -0.346 3.610 3.960 -0.008 0.000 0.305 158 G HA3 -0.346 3.610 3.960 -0.008 0.000 0.305 158 G C 0.650 175.493 174.900 -0.095 0.000 0.966 158 G CA 1.036 46.092 45.100 -0.074 0.000 0.890 158 G HN 0.603 nan 8.290 nan 0.000 0.513 159 E N -1.323 118.820 120.200 -0.096 0.000 2.072 159 E HA 0.123 4.469 4.350 -0.008 0.000 0.190 159 E C 1.395 177.893 176.600 -0.169 0.000 0.982 159 E CA 0.288 56.628 56.400 -0.101 0.000 0.803 159 E CB 0.047 29.705 29.700 -0.070 0.000 0.755 159 E HN 0.602 nan 8.360 nan 0.000 0.453 160 L N 1.096 122.202 121.223 -0.196 0.000 2.379 160 L HA 0.364 4.699 4.340 -0.008 0.000 0.269 160 L C -0.316 176.296 176.870 -0.429 0.000 1.084 160 L CA -0.442 54.229 54.840 -0.281 0.000 0.802 160 L CB 1.160 43.115 42.059 -0.174 0.000 1.175 160 L HN 0.032 nan 8.230 nan 0.000 0.448 161 L N 1.562 122.348 121.223 -0.729 0.000 2.303 161 L HA 0.603 4.939 4.340 -0.008 0.000 0.266 161 L C -1.198 175.287 176.870 -0.642 0.000 1.011 161 L CA -0.539 53.683 54.840 -1.030 0.000 0.818 161 L CB 2.279 42.997 42.059 -2.235 0.000 1.326 161 L HN 0.405 nan 8.230 nan 0.000 0.435 162 F N 0.473 120.151 119.950 -0.454 0.000 2.581 162 F HA 0.831 5.354 4.527 -0.006 0.000 0.311 162 F C -0.414 175.624 175.800 0.397 0.000 1.113 162 F CA -0.397 57.618 58.000 0.024 0.000 0.935 162 F CB 1.797 40.786 39.000 -0.019 0.000 1.232 162 F HN 0.395 nan 8.300 nan 0.000 0.445 163 G N 1.692 110.420 108.800 -0.120 0.000 2.827 163 G HA2 0.656 4.612 3.960 -0.008 0.000 0.296 163 G HA3 0.656 4.612 3.960 -0.008 0.000 0.296 163 G C -1.819 172.823 174.900 -0.430 0.000 1.362 163 G CA -0.778 44.323 45.100 0.002 0.000 0.809 163 G HN 0.770 nan 8.290 nan 0.000 0.522 164 T N -0.662 113.825 114.554 -0.111 0.000 2.916 164 T HA 0.454 4.799 4.350 -0.008 0.000 0.298 164 T C 1.455 176.169 174.700 0.023 0.000 1.031 164 T CA -0.029 62.017 62.100 -0.091 0.000 0.993 164 T CB 1.626 70.472 68.868 -0.037 0.000 1.045 164 T HN 0.913 nan 8.240 nan 0.000 0.454 165 V N 1.577 121.510 119.914 0.032 0.000 2.352 165 V HA -0.425 3.690 4.120 -0.008 0.000 0.247 165 V C 2.720 178.888 176.094 0.123 0.000 1.073 165 V CA 2.700 65.064 62.300 0.106 0.000 1.104 165 V CB -1.379 30.498 31.823 0.090 0.000 0.847 165 V HN 1.099 nan 8.190 nan 0.000 0.472 166 D N 0.466 120.896 120.400 0.050 0.000 2.087 166 D HA -0.203 4.433 4.640 -0.008 0.000 0.192 166 D C 1.854 178.169 176.300 0.025 0.000 0.993 166 D CA 2.530 56.535 54.000 0.009 0.000 0.828 166 D CB -1.281 39.485 40.800 -0.055 0.000 0.968 166 D HN 0.531 nan 8.370 nan 0.000 0.448 167 T N 0.356 114.943 114.554 0.056 0.000 2.531 167 T HA -0.286 4.059 4.350 -0.008 0.000 0.261 167 T C 1.528 176.347 174.700 0.198 0.000 1.141 167 T CA 2.079 64.266 62.100 0.146 0.000 1.176 167 T CB -1.240 67.760 68.868 0.219 0.000 0.863 167 T HN 0.491 nan 8.240 nan 0.000 0.424 168 W N 1.943 123.196 121.300 -0.078 0.000 2.302 168 W HA -0.237 4.418 4.660 -0.008 0.000 0.320 168 W C 1.928 178.322 176.519 -0.208 0.000 1.241 168 W CA 0.844 57.996 57.345 -0.322 0.000 1.264 168 W CB -0.717 28.488 29.460 -0.424 0.000 1.154 168 W HN 0.130 nan 8.180 nan 0.000 0.483 169 L N 1.131 122.165 121.223 -0.316 0.000 2.064 169 L HA -0.298 4.038 4.340 -0.008 0.000 0.216 169 L C 2.413 179.085 176.870 -0.329 0.000 1.077 169 L CA 1.889 56.526 54.840 -0.338 0.000 0.766 169 L CB -1.751 40.279 42.059 -0.049 0.000 0.890 169 L HN 0.040 nan 8.230 nan 0.000 0.435 170 I N -2.266 118.201 120.570 -0.172 0.000 2.141 170 I HA -0.246 3.919 4.170 -0.008 0.000 0.236 170 I C 2.211 178.244 176.117 -0.141 0.000 1.071 170 I CA 0.834 62.073 61.300 -0.102 0.000 1.345 170 I CB -1.173 36.819 38.000 -0.012 0.000 1.066 170 I HN 0.357 nan 8.210 nan 0.000 0.406 171 W N 2.384 123.549 121.300 -0.225 0.000 2.256 171 W HA -0.432 4.223 4.660 -0.008 0.000 0.341 171 W C 2.515 178.797 176.519 -0.395 0.000 1.372 171 W CA 2.896 60.123 57.345 -0.198 0.000 1.342 171 W CB -0.360 29.032 29.460 -0.112 0.000 1.107 171 W HN 0.022 nan 8.180 nan 0.000 0.474 172 K N -0.322 119.755 120.400 -0.539 0.000 1.981 172 K HA -0.273 4.042 4.320 -0.008 0.000 0.228 172 K C 1.920 178.191 176.600 -0.547 0.000 1.050 172 K CA 2.624 58.399 56.287 -0.853 0.000 1.001 172 K CB -1.840 29.666 32.500 -1.656 0.000 0.738 172 K HN 0.383 nan 8.250 nan 0.000 0.447 173 M N 0.940 120.328 119.600 -0.353 0.000 2.270 173 M HA -0.224 4.251 4.480 -0.008 0.000 0.254 173 M C 2.140 178.350 176.300 -0.149 0.000 1.072 173 M CA 2.889 58.114 55.300 -0.126 0.000 1.077 173 M CB -2.017 30.553 32.600 -0.050 0.000 1.288 173 M HN 0.425 nan 8.290 nan 0.000 0.424 174 T N -1.841 112.595 114.554 -0.197 0.000 3.194 174 T HA 0.097 4.443 4.350 -0.008 0.000 0.251 174 T C 0.379 174.884 174.700 -0.324 0.000 1.132 174 T CA 0.020 62.001 62.100 -0.199 0.000 1.028 174 T CB -0.504 68.275 68.868 -0.148 0.000 0.976 174 T HN 0.602 nan 8.240 nan 0.000 0.535 175 Q N 0.377 119.922 119.800 -0.426 0.000 2.447 175 Q HA -0.189 4.146 4.340 -0.008 0.000 0.348 175 Q C 1.071 176.559 176.000 -0.854 0.000 1.421 175 Q CA 0.320 55.794 55.803 -0.549 0.000 0.978 175 Q CB -2.405 26.144 28.738 -0.314 0.000 1.191 175 Q HN 0.986 nan 8.270 nan 0.000 0.371 176 G N -0.166 107.669 108.800 -1.607 0.000 2.180 176 G HA2 -0.404 3.551 3.960 -0.008 0.000 0.263 176 G HA3 -0.404 3.551 3.960 -0.008 0.000 0.263 176 G C 0.869 175.335 174.900 -0.724 0.000 0.989 176 G CA 0.909 44.754 45.100 -2.092 0.000 0.692 176 G HN 0.548 nan 8.290 nan 0.000 0.526 177 R N -0.988 119.227 120.500 -0.476 0.000 2.062 177 R HA 0.223 4.558 4.340 -0.008 0.000 0.226 177 R C 0.910 177.179 176.300 -0.052 0.000 1.125 177 R CA 1.565 57.551 56.100 -0.190 0.000 0.966 177 R CB 0.132 30.347 30.300 -0.142 0.000 0.861 177 R HN 0.419 nan 8.270 nan 0.000 0.433 178 V N 0.242 120.141 119.914 -0.026 0.000 2.555 178 V HA 0.200 4.316 4.120 -0.008 0.000 0.302 178 V C -0.949 175.319 176.094 0.291 0.000 1.038 178 V CA -0.924 61.447 62.300 0.117 0.000 0.887 178 V CB 1.657 33.533 31.823 0.089 0.000 0.991 178 V HN 0.170 nan 8.190 nan 0.000 0.434 179 H N 2.883 122.087 119.070 0.224 0.000 2.340 179 H HA 0.704 5.256 4.556 -0.008 0.000 0.233 179 H C -0.675 174.791 175.328 0.229 0.000 1.435 179 H CA -0.141 56.090 56.048 0.305 0.000 1.389 179 H CB 0.964 30.923 29.762 0.329 0.000 1.491 179 H HN 0.603 nan 8.280 nan 0.000 0.518 180 V N 2.300 122.226 119.914 0.020 0.000 3.181 180 V HA 0.810 4.925 4.120 -0.008 0.000 0.314 180 V C -0.581 175.430 176.094 -0.137 0.000 1.173 180 V CA -0.140 62.108 62.300 -0.087 0.000 1.052 180 V CB 2.304 34.088 31.823 -0.065 0.000 1.123 180 V HN 0.626 nan 8.190 nan 0.000 0.454 181 T N 0.502 114.944 114.554 -0.186 0.000 2.671 181 T HA 0.430 4.775 4.350 -0.008 0.000 0.300 181 T C -2.014 172.478 174.700 -0.346 0.000 1.238 181 T CA -0.032 61.946 62.100 -0.203 0.000 1.020 181 T CB 1.573 70.407 68.868 -0.056 0.000 1.503 181 T HN 1.116 nan 8.240 nan 0.000 0.497 182 D N -0.582 119.609 120.400 -0.348 0.000 2.553 182 D HA 0.295 4.931 4.640 -0.008 0.000 0.249 182 D C 0.277 176.334 176.300 -0.406 0.000 1.062 182 D CA -0.473 53.235 54.000 -0.487 0.000 1.085 182 D CB 0.565 41.123 40.800 -0.405 0.000 1.350 182 D HN 0.421 nan 8.370 nan 0.000 0.575 183 Y N 0.181 120.319 120.300 -0.270 0.000 2.163 183 Y HA -0.152 4.394 4.550 -0.006 0.000 0.288 183 Y C 2.885 178.548 175.900 -0.395 0.000 1.136 183 Y CA 1.926 59.792 58.100 -0.390 0.000 1.147 183 Y CB -1.555 36.749 38.460 -0.260 0.000 0.987 183 Y HN 0.611 nan 8.280 nan 0.000 0.509 184 T N -1.369 113.111 114.554 -0.125 0.000 2.597 184 T HA -0.304 4.042 4.350 -0.008 0.000 0.267 184 T C 1.701 176.307 174.700 -0.157 0.000 1.053 184 T CA 2.034 64.049 62.100 -0.143 0.000 1.165 184 T CB -1.048 67.736 68.868 -0.140 0.000 0.863 184 T HN 0.456 nan 8.240 nan 0.000 0.427 185 N N 1.726 120.329 118.700 -0.162 0.000 2.039 185 N HA -0.006 4.729 4.740 -0.008 0.000 0.193 185 N C 2.467 177.898 175.510 -0.133 0.000 1.044 185 N CA 0.978 53.951 53.050 -0.129 0.000 0.847 185 N CB -0.457 37.958 38.487 -0.120 0.000 1.030 185 N HN 0.538 nan 8.380 nan 0.000 0.422 186 A N 1.215 123.903 122.820 -0.221 0.000 1.863 186 A HA -0.328 3.987 4.320 -0.008 0.000 0.218 186 A C 2.153 179.513 177.584 -0.374 0.000 1.233 186 A CA 2.555 54.395 52.037 -0.328 0.000 0.655 186 A CB -1.554 17.029 19.000 -0.695 0.000 0.839 186 A HN 0.410 nan 8.150 nan 0.000 0.454 187 S N -0.854 114.498 115.700 -0.580 0.000 2.343 187 S HA -0.456 4.009 4.470 -0.008 0.000 0.324 187 S C 2.117 176.645 174.600 -0.120 0.000 1.144 187 S CA 2.680 60.680 58.200 -0.333 0.000 1.548 187 S CB -0.642 62.441 63.200 -0.194 0.000 1.368 187 S HN 0.584 nan 8.310 nan 0.000 0.477 188 R N 1.062 121.516 120.500 -0.077 0.000 2.279 188 R HA -0.180 4.156 4.340 -0.008 0.000 0.264 188 R C 2.583 178.947 176.300 0.107 0.000 1.138 188 R CA 2.267 58.376 56.100 0.014 0.000 0.981 188 R CB -2.559 27.749 30.300 0.013 0.000 0.909 188 R HN 0.940 nan 8.270 nan 0.000 0.462 189 T N -1.388 113.256 114.554 0.150 0.000 2.848 189 T HA -0.208 4.138 4.350 -0.008 0.000 0.269 189 T C 1.334 176.144 174.700 0.183 0.000 1.081 189 T CA 1.228 63.469 62.100 0.234 0.000 1.125 189 T CB -0.262 68.795 68.868 0.315 0.000 0.848 189 T HN 0.472 nan 8.240 nan 0.000 0.503 190 M N 0.224 119.869 119.600 0.075 0.000 2.353 190 M HA -0.166 4.309 4.480 -0.008 0.000 0.202 190 M C -1.298 175.065 176.300 0.106 0.000 0.434 190 M CA 0.518 55.818 55.300 -0.000 0.000 0.477 190 M CB -1.271 31.288 32.600 -0.068 0.000 1.592 190 M HN 0.592 nan 8.290 nan 0.000 0.895 191 L N -0.657 120.683 121.223 0.194 0.000 2.367 191 L HA 0.614 4.950 4.340 -0.008 0.000 0.263 191 L C -0.884 176.262 176.870 0.459 0.000 1.533 191 L CA -0.541 54.442 54.840 0.238 0.000 0.761 191 L CB 0.558 42.697 42.059 0.133 0.000 0.943 191 L HN 0.240 nan 8.230 nan 0.000 0.526 192 F N 0.373 120.417 119.950 0.157 0.000 2.680 192 F HA 0.440 4.963 4.527 -0.006 0.000 0.315 192 F C -1.635 174.194 175.800 0.050 0.000 1.099 192 F CA -0.551 57.535 58.000 0.143 0.000 1.033 192 F CB 1.435 40.515 39.000 0.133 0.000 1.285 192 F HN 0.249 nan 8.300 nan 0.000 0.457 193 N N 5.694 124.021 118.700 -0.621 0.000 2.434 193 N HA 0.293 5.028 4.740 -0.008 0.000 0.272 193 N C 0.905 176.185 175.510 -0.383 0.000 1.040 193 N CA -0.091 52.753 53.050 -0.343 0.000 0.956 193 N CB 1.273 39.621 38.487 -0.232 0.000 1.108 193 N HN 0.862 nan 8.380 nan 0.000 0.481 194 I N 1.497 122.100 120.570 0.055 0.000 3.226 194 I HA 0.097 4.262 4.170 -0.008 0.000 0.277 194 I C 0.065 176.226 176.117 0.073 0.000 1.243 194 I CA 0.531 61.914 61.300 0.138 0.000 1.459 194 I CB -0.045 38.021 38.000 0.110 0.000 1.093 194 I HN 0.327 nan 8.210 nan 0.000 0.453 195 H N -0.524 118.532 119.070 -0.025 0.000 2.503 195 H HA 0.471 5.025 4.556 -0.005 0.000 0.296 195 H C 0.646 175.923 175.328 -0.084 0.000 1.097 195 H CA -0.592 55.445 56.048 -0.018 0.000 1.055 195 H CB -0.124 29.596 29.762 -0.070 0.000 1.580 195 H HN 0.150 nan 8.280 nan 0.000 0.546 196 T N 0.155 114.714 114.554 0.009 0.000 3.154 196 T HA 0.121 4.467 4.350 -0.008 0.000 0.258 196 T C -0.308 174.231 174.700 -0.269 0.000 0.899 196 T CA -0.143 61.876 62.100 -0.135 0.000 0.908 196 T CB 0.385 69.147 68.868 -0.177 0.000 1.260 196 T HN 0.143 nan 8.240 nan 0.000 0.521 197 L N 2.697 123.686 121.223 -0.390 0.000 3.601 197 L HA -0.103 4.233 4.340 -0.008 0.000 0.469 197 L C -0.601 175.841 176.870 -0.713 0.000 1.294 197 L CA 0.886 55.436 54.840 -0.483 0.000 0.829 197 L CB -2.566 39.277 42.059 -0.360 0.000 1.628 197 L HN 0.512 nan 8.230 nan 0.000 0.868 198 D N -2.157 117.433 120.400 -1.351 0.000 2.728 198 D HA 0.399 5.035 4.640 -0.008 0.000 0.249 198 D C -0.107 175.743 176.300 -0.750 0.000 1.225 198 D CA -0.399 53.057 54.000 -0.905 0.000 0.748 198 D CB 0.603 41.175 40.800 -0.379 0.000 1.326 198 D HN 0.092 nan 8.370 nan 0.000 0.426 199 W N 1.136 122.334 121.300 -0.171 0.000 2.454 199 W HA 0.039 4.693 4.660 -0.010 0.000 0.347 199 W C 0.859 177.325 176.519 -0.089 0.000 1.251 199 W CA 0.304 57.643 57.345 -0.011 0.000 1.427 199 W CB 0.257 29.743 29.460 0.044 0.000 1.248 199 W HN 0.188 nan 8.180 nan 0.000 0.627 200 D N 0.430 120.971 120.400 0.235 0.000 2.364 200 D HA 0.066 4.701 4.640 -0.008 0.000 0.251 200 D C 0.053 176.424 176.300 0.118 0.000 1.282 200 D CA -0.211 53.871 54.000 0.137 0.000 0.927 200 D CB 0.367 41.255 40.800 0.146 0.000 1.267 200 D HN 0.437 nan 8.370 nan 0.000 0.531 201 D N 2.358 122.804 120.400 0.078 0.000 2.569 201 D HA -0.342 4.293 4.640 -0.008 0.000 0.191 201 D C 1.869 178.172 176.300 0.005 0.000 1.042 201 D CA 1.473 55.491 54.000 0.029 0.000 0.873 201 D CB 0.187 40.995 40.800 0.014 0.000 0.946 201 D HN 0.352 nan 8.370 nan 0.000 0.467 202 K N -0.368 120.030 120.400 -0.003 0.000 2.005 202 K HA -0.264 4.051 4.320 -0.008 0.000 0.229 202 K C 2.101 178.671 176.600 -0.050 0.000 1.050 202 K CA 1.747 57.963 56.287 -0.118 0.000 0.994 202 K CB -0.526 31.753 32.500 -0.369 0.000 0.736 202 K HN 0.210 nan 8.250 nan 0.000 0.448 203 M N 0.768 120.405 119.600 0.062 0.000 2.082 203 M HA -0.181 4.294 4.480 -0.008 0.000 0.258 203 M C 2.500 178.807 176.300 0.011 0.000 1.071 203 M CA 1.438 56.779 55.300 0.068 0.000 1.103 203 M CB -1.420 31.257 32.600 0.127 0.000 1.307 203 M HN 0.222 nan 8.290 nan 0.000 0.409 204 L N 0.108 121.334 121.223 0.006 0.000 1.997 204 L HA -0.326 4.010 4.340 -0.008 0.000 0.227 204 L C 2.768 179.602 176.870 -0.061 0.000 1.087 204 L CA 2.435 57.245 54.840 -0.050 0.000 0.797 204 L CB -0.864 41.168 42.059 -0.045 0.000 0.902 204 L HN 0.498 nan 8.230 nan 0.000 0.441 205 E N -0.390 119.782 120.200 -0.047 0.000 2.028 205 E HA -0.184 4.161 4.350 -0.008 0.000 0.190 205 E C 2.252 178.826 176.600 -0.044 0.000 0.984 205 E CA 1.512 57.882 56.400 -0.051 0.000 0.800 205 E CB -0.819 28.852 29.700 -0.048 0.000 0.758 205 E HN 0.298 nan 8.360 nan 0.000 0.448 206 V N 1.331 121.221 119.914 -0.040 0.000 2.363 206 V HA -0.246 3.869 4.120 -0.008 0.000 0.254 206 V C 2.403 178.489 176.094 -0.013 0.000 1.074 206 V CA 1.718 64.000 62.300 -0.030 0.000 1.069 206 V CB -0.309 31.494 31.823 -0.034 0.000 0.659 206 V HN 0.311 nan 8.190 nan 0.000 0.455 207 L N -0.807 120.406 121.223 -0.016 0.000 2.529 207 L HA 0.180 4.515 4.340 -0.008 0.000 0.223 207 L C 0.653 177.499 176.870 -0.039 0.000 1.113 207 L CA 0.678 55.509 54.840 -0.015 0.000 0.861 207 L CB 0.015 42.068 42.059 -0.010 0.000 1.012 207 L HN 0.422 nan 8.230 nan 0.000 0.461 208 D N 1.142 121.511 120.400 -0.052 0.000 3.515 208 D HA -0.186 4.449 4.640 -0.008 0.000 0.247 208 D C -0.969 175.279 176.300 -0.087 0.000 1.084 208 D CA 0.582 54.544 54.000 -0.064 0.000 1.030 208 D CB -0.837 39.931 40.800 -0.053 0.000 0.946 208 D HN 0.116 nan 8.370 nan 0.000 0.420 209 I N 2.969 123.471 120.570 -0.113 0.000 2.571 209 I HA 0.297 4.463 4.170 -0.008 0.000 0.286 209 I C -2.099 173.911 176.117 -0.177 0.000 1.134 209 I CA -1.626 59.577 61.300 -0.161 0.000 1.052 209 I CB 2.183 40.045 38.000 -0.229 0.000 1.237 209 I HN -0.075 nan 8.210 nan 0.000 0.435 210 P HA 0.033 nan 4.420 nan 0.000 0.258 210 P C 0.699 177.881 177.300 -0.195 0.000 1.172 210 P CA -0.131 62.881 63.100 -0.147 0.000 0.762 210 P CB 0.693 32.320 31.700 -0.121 0.000 0.764 211 R N 2.515 122.917 120.500 -0.162 0.000 2.303 211 R HA -0.169 4.167 4.340 -0.008 0.000 0.225 211 R C 1.139 177.342 176.300 -0.161 0.000 1.114 211 R CA 1.202 57.185 56.100 -0.196 0.000 1.007 211 R CB 0.059 30.303 30.300 -0.093 0.000 0.861 211 R HN 0.479 nan 8.270 nan 0.000 0.471 212 E N 0.747 120.878 120.200 -0.114 0.000 2.002 212 E HA -0.233 4.113 4.350 -0.008 0.000 0.205 212 E C 1.855 178.416 176.600 -0.065 0.000 1.020 212 E CA 2.004 58.362 56.400 -0.070 0.000 0.856 212 E CB -0.406 29.248 29.700 -0.077 0.000 0.788 212 E HN 0.281 nan 8.360 nan 0.000 0.477 213 M N 0.292 119.821 119.600 -0.119 0.000 2.703 213 M HA -0.079 4.397 4.480 -0.008 0.000 0.253 213 M C -0.387 175.953 176.300 0.066 0.000 1.060 213 M CA 0.847 56.086 55.300 -0.102 0.000 1.059 213 M CB -0.690 31.830 32.600 -0.133 0.000 1.399 213 M HN -0.106 nan 8.290 nan 0.000 0.526 214 L N 2.768 123.952 121.223 -0.065 0.000 2.397 214 L HA 0.443 4.778 4.340 -0.008 0.000 0.271 214 L C -2.108 174.986 176.870 0.374 0.000 1.148 214 L CA -1.792 52.984 54.840 -0.107 0.000 0.825 214 L CB -0.044 41.367 42.059 -1.080 0.000 1.117 214 L HN 0.075 nan 8.230 nan 0.000 0.456 215 P HA 0.176 nan 4.420 nan 0.000 0.283 215 P C -0.971 176.482 177.300 0.255 0.000 1.271 215 P CA -0.846 62.132 63.100 -0.202 0.000 0.841 215 P CB 0.607 31.757 31.700 -0.918 0.000 1.122 216 E N 0.971 121.228 120.200 0.094 0.000 1.985 216 E HA 0.156 4.502 4.350 -0.008 0.000 0.268 216 E C -0.600 175.993 176.600 -0.012 0.000 1.219 216 E CA -0.367 56.091 56.400 0.097 0.000 0.942 216 E CB -0.452 29.311 29.700 0.105 0.000 1.045 216 E HN 0.067 nan 8.360 nan 0.000 0.413 217 V N 6.784 126.643 119.914 -0.091 0.000 2.420 217 V HA 0.034 4.149 4.120 -0.008 0.000 0.274 217 V C 0.798 176.825 176.094 -0.112 0.000 1.003 217 V CA 0.213 62.427 62.300 -0.144 0.000 1.092 217 V CB -0.233 31.477 31.823 -0.188 0.000 1.002 217 V HN 0.600 nan 8.190 nan 0.000 0.473 218 R N 3.584 123.878 120.500 -0.343 0.000 2.843 218 R HA 0.542 4.877 4.340 -0.008 0.000 0.232 218 R C 0.343 176.143 176.300 -0.833 0.000 1.305 218 R CA -1.027 54.856 56.100 -0.361 0.000 1.096 218 R CB 1.012 31.287 30.300 -0.041 0.000 1.455 218 R HN 0.718 nan 8.270 nan 0.000 0.520 219 R N -0.289 120.001 120.500 -0.351 0.000 2.726 219 R HA 0.114 4.450 4.340 -0.008 0.000 0.272 219 R C 0.212 176.410 176.300 -0.170 0.000 1.097 219 R CA 0.106 56.027 56.100 -0.299 0.000 1.198 219 R CB 0.529 30.815 30.300 -0.024 0.000 1.114 219 R HN 0.525 nan 8.270 nan 0.000 0.550 220 S N 0.056 115.666 115.700 -0.150 0.000 2.478 220 S HA -0.035 4.430 4.470 -0.008 0.000 0.222 220 S C 0.679 175.295 174.600 0.027 0.000 1.008 220 S CA 0.319 58.457 58.200 -0.103 0.000 0.928 220 S CB 0.294 63.371 63.200 -0.205 0.000 0.781 220 S HN 0.563 nan 8.310 nan 0.000 0.518 221 S N 1.792 117.491 115.700 -0.001 0.000 2.269 221 S HA 0.418 4.883 4.470 -0.008 0.000 0.194 221 S C -0.661 173.902 174.600 -0.063 0.000 1.547 221 S CA -0.656 57.545 58.200 0.001 0.000 1.186 221 S CB -0.142 63.067 63.200 0.014 0.000 1.069 221 S HN 0.541 nan 8.310 nan 0.000 0.473 222 E N 1.667 121.720 120.200 -0.245 0.000 2.416 222 E HA 0.402 4.748 4.350 -0.008 0.000 0.280 222 E C -1.741 174.229 176.600 -1.050 0.000 1.055 222 E CA -0.982 55.145 56.400 -0.454 0.000 0.825 222 E CB 1.092 30.640 29.700 -0.255 0.000 1.312 222 E HN 0.204 nan 8.360 nan 0.000 0.452 223 V N 3.496 123.032 119.914 -0.630 0.000 2.368 223 V HA 0.157 4.272 4.120 -0.008 0.000 0.266 223 V C -0.190 175.655 176.094 -0.415 0.000 1.045 223 V CA -0.259 61.720 62.300 -0.535 0.000 0.899 223 V CB -0.276 31.415 31.823 -0.221 0.000 1.006 223 V HN 0.643 nan 8.190 nan 0.000 0.470 224 Y N 3.343 123.636 120.300 -0.012 0.000 2.436 224 Y HA 0.574 5.119 4.550 -0.008 0.000 0.288 224 Y C 1.470 177.366 175.900 -0.007 0.000 1.112 224 Y CA 0.396 58.489 58.100 -0.012 0.000 1.220 224 Y CB 0.027 38.475 38.460 -0.020 0.000 1.073 224 Y HN 0.768 nan 8.280 nan 0.000 0.552 225 G N -0.794 108.070 108.800 0.107 0.000 2.317 225 G HA2 0.329 4.285 3.960 -0.008 0.000 0.293 225 G HA3 0.329 4.285 3.960 -0.008 0.000 0.293 225 G C -1.882 173.036 174.900 0.029 0.000 1.287 225 G CA -1.106 44.026 45.100 0.053 0.000 0.850 225 G HN -0.117 nan 8.290 nan 0.000 0.515 226 Q N -0.180 119.626 119.800 0.009 0.000 2.345 226 Q HA 0.631 4.967 4.340 -0.008 0.000 0.268 226 Q C -1.097 174.898 176.000 -0.009 0.000 1.054 226 Q CA -0.738 55.066 55.803 0.001 0.000 0.835 226 Q CB 2.298 31.034 28.738 -0.003 0.000 1.339 226 Q HN 0.551 nan 8.270 nan 0.000 0.447 227 T N 0.242 114.795 114.554 -0.002 0.000 2.786 227 T HA 0.287 4.633 4.350 -0.008 0.000 0.283 227 T C -0.256 174.443 174.700 -0.002 0.000 0.992 227 T CA -0.736 61.361 62.100 -0.006 0.000 0.954 227 T CB 0.519 69.390 68.868 0.005 0.000 0.934 227 T HN 0.486 nan 8.240 nan 0.000 0.440 228 N N 2.522 121.217 118.700 -0.009 0.000 2.719 228 N HA 0.268 5.003 4.740 -0.008 0.000 0.243 228 N C 1.291 176.806 175.510 0.008 0.000 1.104 228 N CA -0.350 52.700 53.050 -0.001 0.000 0.981 228 N CB 0.113 38.597 38.487 -0.006 0.000 1.290 228 N HN 0.750 nan 8.380 nan 0.000 0.513 229 I N 1.802 122.380 120.570 0.013 0.000 2.333 229 I HA 0.239 4.404 4.170 -0.008 0.000 0.246 229 I C 1.094 177.221 176.117 0.016 0.000 1.106 229 I CA 0.942 62.252 61.300 0.018 0.000 1.411 229 I CB -0.328 37.682 38.000 0.016 0.000 1.082 229 I HN 0.461 nan 8.210 nan 0.000 0.420 236 R N 2.602 123.107 120.500 0.008 0.000 2.210 236 R HA 0.428 4.763 4.340 -0.008 0.000 0.338 236 R C -0.250 176.056 176.300 0.009 0.000 1.062 236 R CA -0.669 55.434 56.100 0.006 0.000 0.902 236 R CB 0.485 30.786 30.300 0.002 0.000 1.050 236 R HN 0.425 nan 8.270 nan 0.000 0.461 237 I N 5.018 125.594 120.570 0.010 0.000 2.488 237 I HA 0.450 4.616 4.170 -0.008 0.000 0.299 237 I C -2.136 173.989 176.117 0.013 0.000 0.984 237 I CA -3.926 57.382 61.300 0.013 0.000 1.250 237 I CB 0.732 38.740 38.000 0.015 0.000 1.389 237 I HN 0.251 nan 8.210 nan 0.000 0.488 238 P HA 0.529 nan 4.420 nan 0.000 0.285 238 P C -0.707 176.611 177.300 0.031 0.000 1.269 238 P CA -0.407 62.702 63.100 0.014 0.000 0.844 238 P CB 1.171 32.872 31.700 0.001 0.000 1.094 239 I N 0.635 121.238 120.570 0.054 0.000 2.563 239 I HA 0.186 4.351 4.170 -0.008 0.000 0.276 239 I C 0.112 176.324 176.117 0.159 0.000 1.074 239 I CA -0.296 61.077 61.300 0.121 0.000 1.124 239 I CB 1.025 39.110 38.000 0.141 0.000 1.225 239 I HN 0.182 nan 8.210 nan 0.000 0.482 240 S N 1.882 117.628 115.700 0.077 0.000 2.663 240 S HA 0.398 4.863 4.470 -0.008 0.000 0.243 240 S C 0.544 175.232 174.600 0.148 0.000 1.009 240 S CA -0.586 57.569 58.200 -0.075 0.000 0.988 240 S CB 0.963 64.094 63.200 -0.114 0.000 0.896 240 S HN 0.660 nan 8.310 nan 0.000 0.502 241 G N 1.172 110.155 108.800 0.306 0.000 2.495 241 G HA2 0.766 4.722 3.960 -0.008 0.000 0.318 241 G HA3 0.766 4.722 3.960 -0.008 0.000 0.318 241 G C -1.130 173.870 174.900 0.166 0.000 1.257 241 G CA -0.854 44.377 45.100 0.219 0.000 0.962 241 G HN 0.356 nan 8.290 nan 0.000 0.483 242 I N 0.667 121.258 120.570 0.035 0.000 2.750 242 I HA 0.536 4.702 4.170 -0.008 0.000 0.283 242 I C -0.413 175.617 176.117 -0.145 0.000 1.464 242 I CA -0.318 60.911 61.300 -0.118 0.000 1.093 242 I CB 1.889 39.698 38.000 -0.318 0.000 1.417 242 I HN 0.855 nan 8.210 nan 0.000 0.424 243 A N 3.984 126.724 122.820 -0.132 0.000 2.594 243 A HA 0.823 5.138 4.320 -0.008 0.000 0.296 243 A C -0.382 177.135 177.584 -0.111 0.000 1.061 243 A CA -0.296 51.657 52.037 -0.141 0.000 0.689 243 A CB 1.279 20.182 19.000 -0.160 0.000 1.280 243 A HN 0.841 nan 8.150 nan 0.000 0.406 244 G N 0.711 109.442 108.800 -0.115 0.000 2.491 244 G HA2 0.371 4.327 3.960 -0.008 0.000 0.242 244 G HA3 0.371 4.327 3.960 -0.008 0.000 0.242 244 G C 0.598 175.433 174.900 -0.108 0.000 1.266 244 G CA 0.542 45.575 45.100 -0.111 0.000 0.844 244 G HN 0.992 nan 8.290 nan 0.000 0.571 245 D N 1.419 121.756 120.400 -0.106 0.000 2.191 245 D HA -0.286 4.349 4.640 -0.008 0.000 0.190 245 D C 1.851 178.092 176.300 -0.099 0.000 1.007 245 D CA 1.689 55.634 54.000 -0.091 0.000 0.865 245 D CB -0.409 40.335 40.800 -0.092 0.000 0.929 245 D HN 0.360 nan 8.370 nan 0.000 0.447 246 Q N 0.130 119.836 119.800 -0.157 0.000 2.029 246 Q HA -0.194 4.141 4.340 -0.008 0.000 0.209 246 Q C 2.327 178.302 176.000 -0.042 0.000 0.999 246 Q CA 1.881 57.615 55.803 -0.116 0.000 0.857 246 Q CB -0.731 27.907 28.738 -0.166 0.000 0.926 246 Q HN 0.381 nan 8.270 nan 0.000 0.415 247 Q N -0.230 119.537 119.800 -0.056 0.000 2.029 247 Q HA -0.200 4.135 4.340 -0.008 0.000 0.209 247 Q C 1.948 177.950 176.000 0.003 0.000 0.999 247 Q CA 2.081 57.860 55.803 -0.039 0.000 0.857 247 Q CB -0.918 27.766 28.738 -0.089 0.000 0.926 247 Q HN 0.460 nan 8.270 nan 0.000 0.415 248 A N 0.425 123.231 122.820 -0.024 0.000 1.894 248 A HA -0.304 4.011 4.320 -0.008 0.000 0.220 248 A C 2.263 179.874 177.584 0.046 0.000 1.237 248 A CA 2.816 54.859 52.037 0.010 0.000 0.660 248 A CB -1.396 17.587 19.000 -0.028 0.000 0.835 248 A HN 0.474 nan 8.150 nan 0.000 0.461 249 A N -1.470 121.360 122.820 0.017 0.000 1.969 249 A HA 0.058 4.373 4.320 -0.008 0.000 0.218 249 A C 2.113 179.727 177.584 0.050 0.000 1.169 249 A CA 1.655 53.704 52.037 0.019 0.000 0.635 249 A CB -0.517 18.496 19.000 0.022 0.000 0.810 249 A HN 0.676 nan 8.150 nan 0.000 0.445 250 L N -1.907 119.361 121.223 0.075 0.000 2.083 250 L HA -0.059 4.277 4.340 -0.008 0.000 0.209 250 L C 2.106 179.073 176.870 0.161 0.000 1.083 250 L CA 1.913 56.813 54.840 0.101 0.000 0.752 250 L CB -0.593 41.522 42.059 0.093 0.000 0.899 250 L HN 0.441 nan 8.230 nan 0.000 0.433 251 F N -0.282 119.656 119.950 -0.020 0.000 2.219 251 F HA 0.138 4.660 4.527 -0.007 0.000 0.294 251 F C 2.207 177.998 175.800 -0.015 0.000 1.086 251 F CA 1.184 59.182 58.000 -0.002 0.000 1.330 251 F CB -0.721 38.274 39.000 -0.008 0.000 1.047 251 F HN 0.071 nan 8.300 nan 0.000 0.495 252 G N -0.902 107.900 108.800 0.003 0.000 2.559 252 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.216 252 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.216 252 G C 1.371 176.200 174.900 -0.118 0.000 1.126 252 G CA 0.716 45.675 45.100 -0.235 0.000 0.778 252 G HN 0.459 nan 8.290 nan 0.000 0.543 253 Q N -0.881 118.899 119.800 -0.033 0.000 2.282 253 Q HA 0.345 4.680 4.340 -0.008 0.000 0.206 253 Q C 0.854 176.850 176.000 -0.007 0.000 0.878 253 Q CA -0.293 55.507 55.803 -0.004 0.000 0.944 253 Q CB 0.096 28.849 28.738 0.025 0.000 1.100 253 Q HN 0.044 nan 8.270 nan 0.000 0.509 254 L N -0.619 120.580 121.223 -0.040 0.000 4.291 254 L HA -0.231 4.104 4.340 -0.008 0.000 0.413 254 L C -0.708 176.147 176.870 -0.025 0.000 1.162 254 L CA 0.369 55.159 54.840 -0.083 0.000 0.961 254 L CB -2.730 39.285 42.059 -0.074 0.000 2.095 254 L HN 0.371 nan 8.230 nan 0.000 0.838 255 C N 0.233 119.550 119.300 0.029 0.000 2.773 255 C HA 0.360 4.815 4.460 -0.008 0.000 0.442 255 C C 1.598 176.638 174.990 0.084 0.000 1.028 255 C CA -0.015 59.033 59.018 0.051 0.000 1.164 255 C CB -1.002 26.773 27.740 0.059 0.000 1.593 255 C HN 0.296 nan 8.230 nan 0.000 0.557 256 V N 4.448 124.399 119.914 0.062 0.000 2.759 256 V HA 0.277 4.393 4.120 -0.008 0.000 0.342 256 V C -0.121 176.022 176.094 0.081 0.000 1.228 256 V CA 0.033 62.398 62.300 0.109 0.000 1.302 256 V CB -0.713 31.171 31.823 0.102 0.000 1.496 256 V HN 0.911 nan 8.190 nan 0.000 0.628 257 K N -0.041 120.398 120.400 0.065 0.000 2.577 257 K HA 0.297 4.612 4.320 -0.008 0.000 0.267 257 K C -0.733 175.896 176.600 0.049 0.000 0.979 257 K CA -0.765 55.556 56.287 0.056 0.000 0.942 257 K CB 0.822 33.347 32.500 0.043 0.000 1.343 257 K HN 0.136 nan 8.250 nan 0.000 0.436 258 E N 1.356 121.587 120.200 0.053 0.000 2.768 258 E HA -0.271 4.074 4.350 -0.008 0.000 0.345 258 E C 0.940 177.560 176.600 0.033 0.000 0.688 258 E CA 2.015 58.443 56.400 0.045 0.000 1.238 258 E CB -0.322 29.403 29.700 0.041 0.000 0.667 258 E HN 1.057 nan 8.360 nan 0.000 0.455 259 G N 2.800 111.617 108.800 0.029 0.000 2.179 259 G HA2 -0.333 3.623 3.960 -0.008 0.000 0.260 259 G HA3 -0.333 3.623 3.960 -0.008 0.000 0.260 259 G C 0.346 175.253 174.900 0.012 0.000 0.977 259 G CA 0.375 45.483 45.100 0.014 0.000 0.641 259 G HN 0.443 nan 8.290 nan 0.000 0.533 260 M N 0.904 120.519 119.600 0.025 0.000 2.217 260 M HA 0.538 5.013 4.480 -0.008 0.000 0.352 260 M C 0.344 176.663 176.300 0.031 0.000 1.376 260 M CA 0.846 56.163 55.300 0.027 0.000 1.107 260 M CB 0.970 33.591 32.600 0.036 0.000 1.723 260 M HN 0.861 nan 8.290 nan 0.000 0.461 261 A N 3.866 126.701 122.820 0.025 0.000 2.517 261 A HA 0.721 5.036 4.320 -0.008 0.000 0.297 261 A C -1.153 176.451 177.584 0.032 0.000 1.050 261 A CA -1.038 51.016 52.037 0.029 0.000 0.694 261 A CB 1.637 20.648 19.000 0.017 0.000 1.277 261 A HN 0.770 nan 8.150 nan 0.000 0.400 262 K N 0.733 121.159 120.400 0.043 0.000 2.259 262 K HA 0.735 5.051 4.320 -0.008 0.000 0.249 262 K C -0.766 175.862 176.600 0.047 0.000 0.942 262 K CA -0.573 55.746 56.287 0.053 0.000 0.816 262 K CB 1.324 33.862 32.500 0.062 0.000 1.155 262 K HN 0.411 nan 8.250 nan 0.000 0.428 263 N N 0.459 119.197 118.700 0.063 0.000 2.407 263 N HA 0.372 5.108 4.740 -0.008 0.000 0.277 263 N C -1.481 174.054 175.510 0.042 0.000 0.995 263 N CA -0.338 52.709 53.050 -0.004 0.000 0.903 263 N CB 1.812 40.252 38.487 -0.077 0.000 1.218 263 N HN 0.678 nan 8.380 nan 0.000 0.487 264 T N 3.274 117.802 114.554 -0.043 0.000 2.824 264 T HA 0.339 4.685 4.350 -0.008 0.000 0.280 264 T C -0.947 173.692 174.700 -0.102 0.000 0.995 264 T CA -0.046 62.099 62.100 0.076 0.000 1.009 264 T CB 0.308 69.261 68.868 0.143 0.000 0.955 264 T HN 0.306 nan 8.240 nan 0.000 0.452 265 Y N 2.017 122.358 120.300 0.068 0.000 2.919 265 Y HA 0.542 5.087 4.550 -0.007 0.000 0.341 265 Y C 0.814 176.764 175.900 0.084 0.000 1.045 265 Y CA -0.721 57.409 58.100 0.050 0.000 1.218 265 Y CB 0.827 39.294 38.460 0.011 0.000 1.137 265 Y HN 0.844 nan 8.280 nan 0.000 0.577 266 G N -0.164 108.772 108.800 0.228 0.000 3.356 266 G HA2 0.071 4.026 3.960 -0.008 0.000 0.178 266 G HA3 0.071 4.026 3.960 -0.008 0.000 0.178 266 G C 0.950 175.977 174.900 0.213 0.000 1.175 266 G CA -0.138 45.090 45.100 0.214 0.000 0.840 266 G HN 0.211 nan 8.290 nan 0.000 0.658 267 T N 0.238 114.943 114.554 0.251 0.000 2.759 267 T HA 0.162 4.507 4.350 -0.008 0.000 0.269 267 T C 1.037 175.888 174.700 0.252 0.000 1.042 267 T CA 1.770 64.028 62.100 0.264 0.000 1.140 267 T CB -0.372 68.702 68.868 0.343 0.000 0.864 267 T HN 0.728 nan 8.240 nan 0.000 0.455 268 G N -1.587 107.386 108.800 0.288 0.000 2.921 268 G HA2 0.510 4.465 3.960 -0.008 0.000 0.291 268 G HA3 0.510 4.465 3.960 -0.008 0.000 0.291 268 G C -1.564 173.243 174.900 -0.156 0.000 1.370 268 G CA -0.484 44.664 45.100 0.079 0.000 0.847 268 G HN 0.273 nan 8.290 nan 0.000 0.532 269 C N -0.360 118.540 119.300 -0.668 0.000 2.417 269 C HA 0.832 5.287 4.460 -0.008 0.000 0.324 269 C C -1.477 172.742 174.990 -1.285 0.000 1.240 269 C CA -0.551 58.034 59.018 -0.722 0.000 1.632 269 C CB -0.123 27.294 27.740 -0.538 0.000 2.241 269 C HN 0.434 nan 8.230 nan 0.000 0.499 270 F N 3.719 123.583 119.950 -0.144 0.000 2.671 270 F HA 0.443 4.965 4.527 -0.008 0.000 0.332 270 F C -0.048 175.698 175.800 -0.090 0.000 1.189 270 F CA -0.646 57.309 58.000 -0.076 0.000 0.988 270 F CB 1.041 40.021 39.000 -0.033 0.000 1.258 270 F HN 0.442 nan 8.300 nan 0.000 0.471 271 M N 5.355 124.972 119.600 0.029 0.000 2.066 271 M HA 0.684 5.159 4.480 -0.008 0.000 0.340 271 M C -2.076 174.266 176.300 0.070 0.000 1.053 271 M CA -0.458 54.849 55.300 0.011 0.000 0.983 271 M CB 0.652 33.218 32.600 -0.056 0.000 1.520 271 M HN 0.547 nan 8.290 nan 0.000 0.428 272 L N 5.070 126.339 121.223 0.076 0.000 2.330 272 L HA 0.702 5.038 4.340 -0.008 0.000 0.271 272 L C -0.544 176.362 176.870 0.058 0.000 1.013 272 L CA -0.197 54.690 54.840 0.079 0.000 0.816 272 L CB 2.121 44.230 42.059 0.084 0.000 1.287 272 L HN 0.793 nan 8.230 nan 0.000 0.435 273 M N 2.192 121.828 119.600 0.060 0.000 2.386 273 M HA 0.360 4.836 4.480 -0.008 0.000 0.293 273 M C -1.358 174.977 176.300 0.059 0.000 1.120 273 M CA -0.672 54.657 55.300 0.050 0.000 0.909 273 M CB 2.091 34.713 32.600 0.038 0.000 1.661 273 M HN 0.582 nan 8.290 nan 0.000 0.452 274 N N 1.092 119.826 118.700 0.057 0.000 2.444 274 N HA 0.301 5.037 4.740 -0.008 0.000 0.271 274 N C 0.388 175.939 175.510 0.069 0.000 1.069 274 N CA 0.299 53.390 53.050 0.068 0.000 0.965 274 N CB 1.045 39.573 38.487 0.068 0.000 1.092 274 N HN 0.627 nan 8.380 nan 0.000 0.476 275 T N 0.019 114.630 114.554 0.095 0.000 3.129 275 T HA 0.332 4.677 4.350 -0.008 0.000 0.267 275 T C 1.263 176.036 174.700 0.121 0.000 1.018 275 T CA 0.025 62.183 62.100 0.096 0.000 0.903 275 T CB -0.306 68.620 68.868 0.096 0.000 1.067 275 T HN 0.543 nan 8.240 nan 0.000 0.549 276 G N 2.963 111.829 108.800 0.111 0.000 2.879 276 G HA2 -0.421 3.535 3.960 -0.008 0.000 0.353 276 G HA3 -0.421 3.535 3.960 -0.008 0.000 0.353 276 G C 1.004 175.995 174.900 0.152 0.000 1.182 276 G CA 0.918 46.080 45.100 0.103 0.000 0.957 276 G HN 0.485 nan 8.290 nan 0.000 0.587 277 E N 1.495 121.788 120.200 0.156 0.000 2.230 277 E HA 0.052 4.397 4.350 -0.008 0.000 0.192 277 E C 1.428 178.204 176.600 0.292 0.000 0.987 277 E CA 1.018 57.538 56.400 0.200 0.000 0.841 277 E CB 0.193 29.962 29.700 0.114 0.000 0.783 277 E HN 0.671 nan 8.360 nan 0.000 0.481 278 K N 0.401 120.897 120.400 0.161 0.000 2.207 278 K HA 0.506 4.822 4.320 -0.008 0.000 0.255 278 K C -0.907 175.466 176.600 -0.378 0.000 0.941 278 K CA -0.541 55.677 56.287 -0.115 0.000 0.825 278 K CB 1.893 34.327 32.500 -0.109 0.000 1.119 278 K HN -0.190 nan 8.250 nan 0.000 0.430 279 A N 3.839 126.025 122.820 -1.056 0.000 2.396 279 A HA 0.299 4.615 4.320 -0.008 0.000 0.279 279 A C -0.425 176.946 177.584 -0.355 0.000 1.165 279 A CA -0.586 50.883 52.037 -0.947 0.000 0.824 279 A CB 0.390 18.521 19.000 -1.449 0.000 1.100 279 A HN 0.504 nan 8.150 nan 0.000 0.516 280 V N 3.534 123.349 119.914 -0.165 0.000 2.617 280 V HA 0.363 4.478 4.120 -0.008 0.000 0.298 280 V C 0.274 176.325 176.094 -0.073 0.000 1.048 280 V CA -0.599 61.643 62.300 -0.096 0.000 0.964 280 V CB 1.853 33.649 31.823 -0.046 0.000 1.004 280 V HN 1.013 nan 8.190 nan 0.000 0.466 281 K N 2.762 123.129 120.400 -0.056 0.000 2.234 281 K HA 0.501 4.817 4.320 -0.008 0.000 0.282 281 K C -0.148 176.437 176.600 -0.024 0.000 1.039 281 K CA 0.064 56.325 56.287 -0.042 0.000 0.928 281 K CB 1.386 33.864 32.500 -0.036 0.000 1.039 281 K HN 0.463 nan 8.250 nan 0.000 0.470 282 S N 2.306 117.995 115.700 -0.019 0.000 2.505 282 S HA 0.064 4.529 4.470 -0.008 0.000 0.276 282 S C 0.225 174.824 174.600 -0.001 0.000 1.274 282 S CA -0.550 57.650 58.200 0.000 0.000 1.053 282 S CB 0.443 63.654 63.200 0.018 0.000 0.919 282 S HN 0.688 nan 8.310 nan 0.000 0.490 283 E N 3.848 124.053 120.200 0.009 0.000 2.452 283 E HA 0.077 4.422 4.350 -0.008 0.000 0.197 283 E C -0.219 176.395 176.600 0.024 0.000 1.022 283 E CA 0.356 56.762 56.400 0.010 0.000 0.890 283 E CB 0.022 29.727 29.700 0.008 0.000 0.918 283 E HN 0.771 nan 8.360 nan 0.000 0.496 284 N N -0.034 118.687 118.700 0.035 0.000 2.660 284 N HA 0.259 4.994 4.740 -0.008 0.000 0.316 284 N C 0.153 175.721 175.510 0.097 0.000 1.774 284 N CA 0.167 53.247 53.050 0.050 0.000 0.946 284 N CB 1.365 39.874 38.487 0.036 0.000 1.322 284 N HN 0.001 nan 8.380 nan 0.000 0.492 285 G N 0.592 109.454 108.800 0.104 0.000 2.356 285 G HA2 -0.290 3.666 3.960 -0.008 0.000 0.296 285 G HA3 -0.290 3.666 3.960 -0.008 0.000 0.296 285 G C -0.071 175.069 174.900 0.400 0.000 1.022 285 G CA 0.618 45.842 45.100 0.206 0.000 0.961 285 G HN 0.347 nan 8.290 nan 0.000 0.510 286 L N -1.820 119.528 121.223 0.208 0.000 2.391 286 L HA 0.824 5.160 4.340 -0.008 0.000 0.266 286 L C 0.804 177.758 176.870 0.140 0.000 1.035 286 L CA -1.455 53.535 54.840 0.249 0.000 0.877 286 L CB 0.996 43.153 42.059 0.165 0.000 1.504 286 L HN 0.027 nan 8.230 nan 0.000 0.503 287 L N -0.510 120.812 121.223 0.164 0.000 2.362 287 L HA 0.514 4.849 4.340 -0.008 0.000 0.271 287 L C -0.765 176.141 176.870 0.061 0.000 1.002 287 L CA -0.585 54.308 54.840 0.087 0.000 0.818 287 L CB 1.960 44.102 42.059 0.138 0.000 1.298 287 L HN 0.486 nan 8.230 nan 0.000 0.420 288 T N 0.613 115.171 114.554 0.006 0.000 2.733 288 T HA 0.460 4.805 4.350 -0.008 0.000 0.294 288 T C -0.073 174.645 174.700 0.029 0.000 0.956 288 T CA -0.228 61.877 62.100 0.009 0.000 0.987 288 T CB 1.272 70.111 68.868 -0.047 0.000 0.920 288 T HN 0.626 nan 8.240 nan 0.000 0.470 289 T N 2.584 117.189 114.554 0.085 0.000 2.868 289 T HA 0.573 4.918 4.350 -0.008 0.000 0.306 289 T C -0.484 174.243 174.700 0.046 0.000 1.224 289 T CA -0.632 61.502 62.100 0.056 0.000 1.012 289 T CB 0.954 69.834 68.868 0.021 0.000 1.221 289 T HN 0.422 nan 8.240 nan 0.000 0.499 290 I N 2.743 123.278 120.570 -0.058 0.000 2.754 290 I HA 0.541 4.706 4.170 -0.008 0.000 0.285 290 I C 0.670 176.692 176.117 -0.158 0.000 1.166 290 I CA 0.705 61.880 61.300 -0.207 0.000 1.417 290 I CB 0.920 38.804 38.000 -0.193 0.000 1.382 290 I HN 0.843 nan 8.210 nan 0.000 0.588 291 A N 4.227 126.928 122.820 -0.199 0.000 2.733 291 A HA 0.699 5.014 4.320 -0.008 0.000 0.299 291 A C -1.626 175.871 177.584 -0.145 0.000 1.252 291 A CA -0.465 51.495 52.037 -0.129 0.000 0.677 291 A CB 0.846 19.805 19.000 -0.068 0.000 1.361 291 A HN 0.607 nan 8.150 nan 0.000 0.528 292 C N 0.516 119.733 119.300 -0.138 0.000 2.322 292 C HA 0.729 5.184 4.460 -0.008 0.000 0.324 292 C C 1.014 175.977 174.990 -0.045 0.000 1.284 292 C CA -0.162 58.734 59.018 -0.202 0.000 1.606 292 C CB 0.241 27.632 27.740 -0.581 0.000 2.251 292 C HN 1.040 nan 8.230 nan 0.000 0.502 293 G N 3.271 112.060 108.800 -0.018 0.000 2.504 293 G HA2 0.426 4.381 3.960 -0.008 0.000 0.288 293 G HA3 0.426 4.381 3.960 -0.008 0.000 0.288 293 G C -1.799 173.214 174.900 0.188 0.000 1.182 293 G CA -0.887 44.261 45.100 0.079 0.000 0.894 293 G HN 0.503 nan 8.290 nan 0.000 0.521 294 P HA -0.077 nan 4.420 nan 0.000 0.245 294 P C 1.069 178.517 177.300 0.246 0.000 1.203 294 P CA 1.736 65.001 63.100 0.273 0.000 0.754 294 P CB 0.054 31.834 31.700 0.134 0.000 0.896 295 T N -6.635 108.037 114.554 0.197 0.000 3.252 295 T HA 0.401 4.746 4.350 -0.008 0.000 0.295 295 T C 1.093 175.846 174.700 0.087 0.000 0.897 295 T CA 0.565 62.755 62.100 0.150 0.000 0.905 295 T CB -0.222 68.704 68.868 0.097 0.000 1.202 295 T HN 0.164 nan 8.240 nan 0.000 0.592 296 G N 2.085 110.884 108.800 -0.002 0.000 2.148 296 G HA2 -0.106 3.850 3.960 -0.008 0.000 0.203 296 G HA3 -0.106 3.850 3.960 -0.008 0.000 0.203 296 G C -0.354 174.507 174.900 -0.064 0.000 0.993 296 G CA 0.078 45.110 45.100 -0.114 0.000 0.661 296 G HN 0.972 nan 8.290 nan 0.000 0.518 297 E N 1.404 121.593 120.200 -0.018 0.000 2.191 297 E HA 0.587 4.932 4.350 -0.008 0.000 0.278 297 E C 0.538 177.137 176.600 -0.001 0.000 0.972 297 E CA -0.808 55.607 56.400 0.026 0.000 0.804 297 E CB 1.858 31.584 29.700 0.043 0.000 1.110 297 E HN 0.470 nan 8.360 nan 0.000 0.394 298 V N 3.732 123.664 119.914 0.030 0.000 2.931 298 V HA -0.163 3.952 4.120 -0.008 0.000 0.290 298 V C 0.246 176.223 176.094 -0.196 0.000 1.315 298 V CA 1.016 63.257 62.300 -0.099 0.000 1.393 298 V CB -0.776 30.933 31.823 -0.191 0.000 0.887 298 V HN 0.763 nan 8.190 nan 0.000 0.520 299 N N 1.360 119.846 118.700 -0.356 0.000 3.243 299 N HA 0.663 5.399 4.740 -0.008 0.000 0.280 299 N C -1.511 173.646 175.510 -0.588 0.000 1.545 299 N CA -0.659 52.213 53.050 -0.297 0.000 0.854 299 N CB 1.386 39.825 38.487 -0.081 0.000 1.612 299 N HN 0.495 nan 8.380 nan 0.000 0.577 300 Y N -0.375 119.921 120.300 -0.006 0.000 2.633 300 Y HA 0.865 5.412 4.550 -0.007 0.000 0.339 300 Y C -0.355 175.542 175.900 -0.006 0.000 1.045 300 Y CA -0.849 57.237 58.100 -0.022 0.000 1.098 300 Y CB 2.025 40.458 38.460 -0.044 0.000 1.296 300 Y HN 0.578 nan 8.280 nan 0.000 0.494 301 A N 0.906 123.852 122.820 0.210 0.000 2.594 301 A HA 0.613 4.929 4.320 -0.008 0.000 0.296 301 A C -2.251 175.396 177.584 0.105 0.000 1.061 301 A CA -0.683 51.425 52.037 0.119 0.000 0.689 301 A CB 1.127 20.170 19.000 0.071 0.000 1.280 301 A HN 0.679 nan 8.150 nan 0.000 0.406 302 L N 2.055 123.328 121.223 0.084 0.000 2.255 302 L HA 0.455 4.790 4.340 -0.008 0.000 0.289 302 L C 0.155 177.081 176.870 0.094 0.000 1.046 302 L CA -0.053 54.833 54.840 0.076 0.000 0.816 302 L CB 1.105 43.199 42.059 0.057 0.000 1.197 302 L HN 0.888 nan 8.230 nan 0.000 0.427 303 E N 2.952 123.226 120.200 0.123 0.000 2.187 303 E HA 0.509 4.854 4.350 -0.008 0.000 0.268 303 E C -0.585 176.147 176.600 0.221 0.000 0.896 303 E CA -0.696 55.804 56.400 0.167 0.000 0.766 303 E CB 2.055 31.874 29.700 0.199 0.000 1.142 303 E HN 0.638 nan 8.360 nan 0.000 0.408 304 G N 2.385 111.295 108.800 0.183 0.000 2.384 304 G HA2 0.598 4.553 3.960 -0.008 0.000 0.316 304 G HA3 0.598 4.553 3.960 -0.008 0.000 0.316 304 G C -0.972 174.006 174.900 0.130 0.000 1.160 304 G CA -0.381 44.813 45.100 0.156 0.000 0.936 304 G HN 0.496 nan 8.290 nan 0.000 0.455 305 A N 2.367 125.292 122.820 0.175 0.000 2.318 305 A HA 0.728 5.043 4.320 -0.008 0.000 0.317 305 A C -0.620 176.793 177.584 -0.284 0.000 1.159 305 A CA -0.535 51.547 52.037 0.075 0.000 0.799 305 A CB 1.766 21.158 19.000 0.653 0.000 1.194 305 A HN 0.803 nan 8.150 nan 0.000 0.479 306 V N 4.119 123.693 119.914 -0.566 0.000 2.357 306 V HA 0.251 4.367 4.120 -0.008 0.000 0.284 306 V C 0.586 176.544 176.094 -0.227 0.000 1.018 306 V CA -0.372 61.654 62.300 -0.457 0.000 0.841 306 V CB 0.740 32.327 31.823 -0.394 0.000 0.991 306 V HN 0.891 nan 8.190 nan 0.000 0.437 307 F N 2.588 122.399 119.950 -0.232 0.000 2.069 307 F HA 0.017 4.539 4.527 -0.008 0.000 0.298 307 F C 1.259 177.019 175.800 -0.068 0.000 1.113 307 F CA 1.272 59.214 58.000 -0.097 0.000 1.214 307 F CB -0.203 38.729 39.000 -0.113 0.000 0.978 307 F HN 0.271 nan 8.300 nan 0.000 0.474 308 M N -0.808 118.841 119.600 0.082 0.000 2.114 308 M HA 0.489 4.964 4.480 -0.008 0.000 0.332 308 M C 0.377 176.646 176.300 -0.051 0.000 1.014 308 M CA -0.154 55.128 55.300 -0.029 0.000 0.956 308 M CB 1.331 33.809 32.600 -0.203 0.000 1.551 308 M HN 0.122 nan 8.290 nan 0.000 0.427 309 A N 2.993 125.812 122.820 -0.001 0.000 1.780 309 A HA 0.560 4.875 4.320 -0.008 0.000 0.178 309 A C 1.559 179.184 177.584 0.069 0.000 2.054 309 A CA 0.680 52.728 52.037 0.019 0.000 1.289 309 A CB -0.992 18.012 19.000 0.006 0.000 0.942 309 A HN 0.755 nan 8.150 nan 0.000 0.659 310 G N 0.280 109.147 108.800 0.111 0.000 2.459 310 G HA2 0.019 3.975 3.960 -0.008 0.000 0.217 310 G HA3 0.019 3.975 3.960 -0.008 0.000 0.217 310 G C 1.742 176.716 174.900 0.124 0.000 1.183 310 G CA 2.114 47.290 45.100 0.127 0.000 0.776 310 G HN 1.177 nan 8.290 nan 0.000 0.552 311 A N 1.425 124.317 122.820 0.121 0.000 1.929 311 A HA -0.247 4.068 4.320 -0.008 0.000 0.221 311 A C 2.765 180.440 177.584 0.153 0.000 1.211 311 A CA 3.415 55.529 52.037 0.129 0.000 0.657 311 A CB -1.122 17.934 19.000 0.093 0.000 0.827 311 A HN 0.994 nan 8.150 nan 0.000 0.462 312 S N -0.320 115.414 115.700 0.056 0.000 2.374 312 S HA -0.195 4.270 4.470 -0.008 0.000 0.227 312 S C 1.704 176.476 174.600 0.287 0.000 1.037 312 S CA 1.708 59.956 58.200 0.079 0.000 1.024 312 S CB -0.675 62.486 63.200 -0.066 0.000 0.861 312 S HN 0.346 nan 8.310 nan 0.000 0.456 313 I N 2.766 123.451 120.570 0.192 0.000 2.315 313 I HA -0.136 4.029 4.170 -0.008 0.000 0.248 313 I C 2.865 179.094 176.117 0.186 0.000 1.117 313 I CA 1.298 62.704 61.300 0.176 0.000 1.404 313 I CB -0.560 37.517 38.000 0.128 0.000 1.071 313 I HN 0.384 nan 8.210 nan 0.000 0.419 314 Q N -1.234 118.687 119.800 0.201 0.000 2.119 314 Q HA -0.257 4.078 4.340 -0.008 0.000 0.201 314 Q C 2.130 178.259 176.000 0.216 0.000 0.972 314 Q CA 1.719 57.629 55.803 0.179 0.000 0.847 314 Q CB -0.665 28.173 28.738 0.168 0.000 0.903 314 Q HN 0.616 nan 8.270 nan 0.000 0.433 315 W N 2.336 123.695 121.300 0.099 0.000 2.315 315 W HA -0.234 4.422 4.660 -0.007 0.000 0.323 315 W C 1.928 178.492 176.519 0.074 0.000 1.233 315 W CA 1.406 58.819 57.345 0.114 0.000 1.267 315 W CB -0.649 28.959 29.460 0.246 0.000 1.160 315 W HN 0.023 nan 8.180 nan 0.000 0.474 316 L N 0.468 121.775 121.223 0.139 0.000 2.010 316 L HA -0.351 3.984 4.340 -0.008 0.000 0.219 316 L C 2.858 179.617 176.870 -0.186 0.000 1.077 316 L CA 2.604 57.376 54.840 -0.114 0.000 0.773 316 L CB -1.005 41.110 42.059 0.094 0.000 0.892 316 L HN 0.219 nan 8.230 nan 0.000 0.436 317 R N -0.418 120.045 120.500 -0.062 0.000 2.051 317 R HA -0.127 4.208 4.340 -0.008 0.000 0.225 317 R C 1.863 178.112 176.300 -0.084 0.000 1.155 317 R CA 1.637 57.701 56.100 -0.061 0.000 0.945 317 R CB -0.366 29.939 30.300 0.008 0.000 0.840 317 R HN 0.269 nan 8.270 nan 0.000 0.432 318 D N 0.458 120.834 120.400 -0.040 0.000 2.084 318 D HA -0.138 4.497 4.640 -0.008 0.000 0.194 318 D C 1.840 178.079 176.300 -0.102 0.000 0.990 318 D CA 1.576 55.554 54.000 -0.036 0.000 0.826 318 D CB -0.156 40.664 40.800 0.033 0.000 0.971 318 D HN 0.384 nan 8.370 nan 0.000 0.453 319 E N -0.808 119.283 120.200 -0.182 0.000 2.140 319 E HA 0.042 4.387 4.350 -0.008 0.000 0.191 319 E C 1.981 178.335 176.600 -0.411 0.000 0.973 319 E CA 0.290 56.539 56.400 -0.251 0.000 0.829 319 E CB 0.136 29.734 29.700 -0.170 0.000 0.781 319 E HN 0.013 nan 8.360 nan 0.000 0.466 320 M N 0.135 119.328 119.600 -0.679 0.000 2.160 320 M HA 0.030 4.505 4.480 -0.008 0.000 0.264 320 M C 0.437 176.518 176.300 -0.364 0.000 1.073 320 M CA 1.149 56.062 55.300 -0.645 0.000 1.142 320 M CB -0.354 31.707 32.600 -0.898 0.000 1.358 320 M HN -0.127 nan 8.290 nan 0.000 0.422 321 K N -0.551 119.665 120.400 -0.306 0.000 3.251 321 K HA -0.128 4.187 4.320 -0.008 0.000 0.282 321 K C 0.493 176.972 176.600 -0.202 0.000 1.201 321 K CA 0.064 56.230 56.287 -0.201 0.000 0.827 321 K CB -2.051 30.356 32.500 -0.155 0.000 1.286 321 K HN 0.277 nan 8.250 nan 0.000 0.503 322 L N 0.076 121.156 121.223 -0.238 0.000 2.554 322 L HA 0.187 4.522 4.340 -0.008 0.000 0.226 322 L C 1.156 177.853 176.870 -0.289 0.000 1.137 322 L CA 0.686 55.371 54.840 -0.258 0.000 0.863 322 L CB -0.686 41.216 42.059 -0.262 0.000 0.985 322 L HN 0.352 nan 8.230 nan 0.000 0.451 323 I N -5.238 115.214 120.570 -0.196 0.000 3.279 323 I HA 0.371 4.536 4.170 -0.008 0.000 0.315 323 I C 0.031 176.122 176.117 -0.043 0.000 1.225 323 I CA -0.851 60.371 61.300 -0.131 0.000 0.947 323 I CB 1.691 39.658 38.000 -0.055 0.000 1.293 323 I HN -0.197 nan 8.210 nan 0.000 0.468 324 N N -0.122 118.596 118.700 0.031 0.000 2.273 324 N HA 0.210 4.945 4.740 -0.008 0.000 0.192 324 N C -0.980 174.569 175.510 0.065 0.000 1.132 324 N CA 0.102 53.174 53.050 0.037 0.000 0.887 324 N CB 0.986 39.498 38.487 0.041 0.000 1.048 324 N HN 0.631 nan 8.380 nan 0.000 0.490 325 D N -0.715 119.750 120.400 0.109 0.000 2.964 325 D HA 0.478 5.113 4.640 -0.008 0.000 0.234 325 D C 0.356 176.753 176.300 0.160 0.000 1.223 325 D CA -0.459 53.627 54.000 0.143 0.000 0.889 325 D CB 2.149 43.067 40.800 0.196 0.000 1.609 325 D HN -0.001 nan 8.370 nan 0.000 0.523 326 A N 2.536 125.442 122.820 0.145 0.000 1.892 326 A HA -0.274 4.042 4.320 -0.008 0.000 0.218 326 A C 1.947 179.624 177.584 0.156 0.000 1.188 326 A CA 1.543 53.663 52.037 0.137 0.000 0.631 326 A CB -1.033 18.044 19.000 0.128 0.000 0.822 326 A HN 0.774 nan 8.150 nan 0.000 0.447 327 Y N 1.323 121.667 120.300 0.073 0.000 2.062 327 Y HA -0.361 4.184 4.550 -0.008 0.000 0.273 327 Y C 1.915 177.872 175.900 0.096 0.000 1.206 327 Y CA 2.463 60.605 58.100 0.070 0.000 1.125 327 Y CB -0.454 38.035 38.460 0.049 0.000 0.951 327 Y HN 0.423 nan 8.280 nan 0.000 0.501 328 D N -0.680 119.848 120.400 0.213 0.000 2.228 328 D HA -0.200 4.435 4.640 -0.008 0.000 0.203 328 D C 2.401 178.853 176.300 0.254 0.000 0.988 328 D CA 1.533 55.686 54.000 0.254 0.000 0.864 328 D CB -0.583 40.479 40.800 0.437 0.000 0.928 328 D HN 0.567 nan 8.370 nan 0.000 0.469 329 S N 0.234 116.023 115.700 0.149 0.000 2.383 329 S HA -0.256 4.209 4.470 -0.008 0.000 0.229 329 S C 1.927 176.521 174.600 -0.010 0.000 1.030 329 S CA 1.369 59.639 58.200 0.117 0.000 1.002 329 S CB -0.388 62.846 63.200 0.056 0.000 0.829 329 S HN 0.388 nan 8.310 nan 0.000 0.467 330 E N 0.528 120.659 120.200 -0.115 0.000 2.031 330 E HA -0.232 4.113 4.350 -0.008 0.000 0.193 330 E C 1.973 178.445 176.600 -0.213 0.000 0.994 330 E CA 1.280 57.568 56.400 -0.187 0.000 0.800 330 E CB -0.452 29.129 29.700 -0.197 0.000 0.752 330 E HN 0.639 nan 8.360 nan 0.000 0.447 331 Y N 0.160 120.265 120.300 -0.325 0.000 2.139 331 Y HA -0.285 4.260 4.550 -0.008 0.000 0.282 331 Y C 1.660 177.230 175.900 -0.551 0.000 1.179 331 Y CA 2.059 59.891 58.100 -0.446 0.000 1.161 331 Y CB -0.436 37.671 38.460 -0.588 0.000 0.970 331 Y HN 0.100 nan 8.280 nan 0.000 0.511 332 F N -0.376 119.403 119.950 -0.285 0.000 2.163 332 F HA -0.009 4.514 4.527 -0.008 0.000 0.297 332 F C 2.627 178.194 175.800 -0.388 0.000 1.094 332 F CA 1.079 58.858 58.000 -0.369 0.000 1.290 332 F CB -1.250 37.646 39.000 -0.173 0.000 1.017 332 F HN 0.109 nan 8.300 nan 0.000 0.483 333 A N 0.042 122.715 122.820 -0.245 0.000 1.933 333 A HA -0.216 4.100 4.320 -0.008 0.000 0.218 333 A C 2.270 179.558 177.584 -0.493 0.000 1.175 333 A CA 2.353 54.122 52.037 -0.446 0.000 0.628 333 A CB -1.451 17.120 19.000 -0.715 0.000 0.814 333 A HN 0.431 nan 8.150 nan 0.000 0.444 334 T N -3.163 111.118 114.554 -0.455 0.000 3.023 334 T HA 0.008 4.354 4.350 -0.008 0.000 0.266 334 T C 1.720 176.254 174.700 -0.276 0.000 1.093 334 T CA 1.089 63.000 62.100 -0.315 0.000 1.129 334 T CB -0.190 68.526 68.868 -0.254 0.000 0.899 334 T HN 0.350 nan 8.240 nan 0.000 0.491 335 K N 1.274 121.447 120.400 -0.378 0.000 2.211 335 K HA -0.006 4.310 4.320 -0.008 0.000 0.204 335 K C 1.038 177.524 176.600 -0.189 0.000 1.047 335 K CA 0.971 57.052 56.287 -0.344 0.000 0.935 335 K CB -0.429 31.825 32.500 -0.410 0.000 0.728 335 K HN 0.579 nan 8.250 nan 0.000 0.452 336 V N -1.814 118.007 119.914 -0.155 0.000 2.769 336 V HA 0.242 4.357 4.120 -0.008 0.000 0.312 336 V C 1.026 177.112 176.094 -0.014 0.000 1.058 336 V CA -0.901 61.367 62.300 -0.054 0.000 0.952 336 V CB 1.972 33.809 31.823 0.024 0.000 1.019 336 V HN -0.122 nan 8.190 nan 0.000 0.445 337 Q N 2.135 121.957 119.800 0.037 0.000 2.224 337 Q HA -0.015 4.320 4.340 -0.008 0.000 0.203 337 Q C 0.498 176.541 176.000 0.073 0.000 0.970 337 Q CA 2.007 57.839 55.803 0.049 0.000 0.865 337 Q CB -0.129 28.639 28.738 0.051 0.000 0.922 337 Q HN 1.105 nan 8.270 nan 0.000 0.445 338 N N -3.400 115.346 118.700 0.077 0.000 3.517 338 N HA -0.015 4.720 4.740 -0.008 0.000 0.329 338 N C -0.024 175.521 175.510 0.059 0.000 1.569 338 N CA 0.185 53.279 53.050 0.074 0.000 0.852 338 N CB 0.123 38.652 38.487 0.070 0.000 1.955 338 N HN -0.197 nan 8.380 nan 0.000 0.555 339 T N -2.209 112.344 114.554 -0.001 0.000 3.054 339 T HA 0.210 4.556 4.350 -0.008 0.000 0.255 339 T C 0.151 174.737 174.700 -0.190 0.000 1.035 339 T CA 0.429 62.502 62.100 -0.044 0.000 0.941 339 T CB -0.994 67.841 68.868 -0.055 0.000 1.026 339 T HN 0.621 nan 8.240 nan 0.000 0.533 340 N N 0.472 119.031 118.700 -0.235 0.000 2.741 340 N HA -0.174 4.562 4.740 -0.008 0.000 0.250 340 N C 0.945 176.374 175.510 -0.134 0.000 1.115 340 N CA 1.609 54.476 53.050 -0.305 0.000 0.724 340 N CB -1.553 36.468 38.487 -0.776 0.000 1.090 340 N HN 1.054 nan 8.380 nan 0.000 0.558 341 G N -3.199 105.574 108.800 -0.046 0.000 2.176 341 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.253 341 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.253 341 G C 0.059 174.994 174.900 0.058 0.000 0.979 341 G CA 0.221 45.351 45.100 0.049 0.000 0.641 341 G HN 0.621 nan 8.290 nan 0.000 0.530 342 V N 0.767 120.668 119.914 -0.021 0.000 2.583 342 V HA 0.601 4.717 4.120 -0.008 0.000 0.287 342 V C 0.106 176.202 176.094 0.004 0.000 1.051 342 V CA -0.177 62.156 62.300 0.055 0.000 1.010 342 V CB 0.906 32.760 31.823 0.052 0.000 0.988 342 V HN 0.249 nan 8.190 nan 0.000 0.478 343 Y N 2.402 122.831 120.300 0.215 0.000 2.499 343 Y HA 0.682 5.228 4.550 -0.007 0.000 0.347 343 Y C -0.156 175.926 175.900 0.304 0.000 0.987 343 Y CA -0.808 57.445 58.100 0.254 0.000 1.044 343 Y CB 2.393 40.944 38.460 0.151 0.000 1.245 343 Y HN 0.312 nan 8.280 nan 0.000 0.461 344 V N 3.750 123.936 119.914 0.453 0.000 2.525 344 V HA 0.436 4.551 4.120 -0.008 0.000 0.299 344 V C -1.129 175.161 176.094 0.327 0.000 1.034 344 V CA -0.866 61.640 62.300 0.344 0.000 0.863 344 V CB 1.749 33.727 31.823 0.259 0.000 0.999 344 V HN 0.504 nan 8.190 nan 0.000 0.423 345 V N 7.540 127.596 119.914 0.236 0.000 2.357 345 V HA 0.354 4.469 4.120 -0.008 0.000 0.284 345 V C -1.893 174.198 176.094 -0.006 0.000 1.018 345 V CA -1.661 60.709 62.300 0.117 0.000 0.841 345 V CB 1.908 33.736 31.823 0.009 0.000 0.991 345 V HN 0.725 nan 8.190 nan 0.000 0.437 346 P HA 0.097 nan 4.420 nan 0.000 0.271 346 P C 0.593 177.660 177.300 -0.389 0.000 1.535 346 P CA 0.166 62.931 63.100 -0.560 0.000 0.820 346 P CB -0.002 31.420 31.700 -0.463 0.000 1.606 347 A N -0.339 122.431 122.820 -0.083 0.000 3.029 347 A HA 0.096 4.411 4.320 -0.008 0.000 0.251 347 A C 1.020 178.738 177.584 0.224 0.000 1.749 347 A CA -0.234 51.822 52.037 0.032 0.000 1.386 347 A CB -1.483 17.525 19.000 0.013 0.000 1.043 347 A HN 0.000 nan 8.150 nan 0.000 0.638 348 F N 0.718 120.590 119.950 -0.131 0.000 2.126 348 F HA -0.129 4.393 4.527 -0.008 0.000 0.299 348 F C 2.478 178.215 175.800 -0.105 0.000 1.096 348 F CA 2.052 59.943 58.000 -0.182 0.000 1.255 348 F CB -1.204 37.639 39.000 -0.262 0.000 0.997 348 F HN 0.493 nan 8.300 nan 0.000 0.479 349 T N -1.810 112.843 114.554 0.166 0.000 3.244 349 T HA 0.536 4.882 4.350 -0.008 0.000 0.254 349 T C 0.906 175.723 174.700 0.195 0.000 1.024 349 T CA 0.253 62.417 62.100 0.106 0.000 0.920 349 T CB -0.508 68.359 68.868 -0.003 0.000 1.042 349 T HN 0.505 nan 8.240 nan 0.000 0.572 350 G N 1.034 109.918 108.800 0.139 0.000 2.725 350 G HA2 -0.042 3.914 3.960 -0.008 0.000 0.220 350 G HA3 -0.042 3.914 3.960 -0.008 0.000 0.220 350 G C -0.582 174.356 174.900 0.063 0.000 1.357 350 G CA -0.411 44.746 45.100 0.094 0.000 0.866 350 G HN 0.304 nan 8.290 nan 0.000 0.548 351 L N 0.732 121.909 121.223 -0.077 0.000 2.721 351 L HA 0.940 5.275 4.340 -0.008 0.000 0.154 351 L C 1.870 178.254 176.870 -0.809 0.000 1.831 351 L CA 1.367 56.024 54.840 -0.304 0.000 2.816 351 L CB -0.155 41.775 42.059 -0.215 0.000 3.008 351 L HN 2.401 nan 8.230 nan 0.000 0.696 352 G N -2.279 106.020 108.800 -0.836 0.000 2.345 352 G HA2 0.437 4.392 3.960 -0.008 0.000 0.285 352 G HA3 0.437 4.392 3.960 -0.008 0.000 0.285 352 G C -1.361 172.448 174.900 -1.818 0.000 1.297 352 G CA -0.280 43.823 45.100 -1.662 0.000 0.875 352 G HN 0.673 nan 8.290 nan 0.000 0.506 353 A N 0.766 122.350 122.820 -2.059 0.000 2.584 353 A HA 0.503 4.819 4.320 -0.008 0.000 0.239 353 A C -0.558 176.668 177.584 -0.597 0.000 1.043 353 A CA 0.632 52.088 52.037 -0.969 0.000 0.756 353 A CB 0.092 19.001 19.000 -0.150 0.000 0.963 353 A HN 0.493 nan 8.150 nan 0.000 0.511 354 P HA -0.019 nan 4.420 nan 0.000 0.235 354 P C 0.562 177.699 177.300 -0.271 0.000 1.177 354 P CA 1.016 63.918 63.100 -0.329 0.000 0.785 354 P CB -0.001 31.495 31.700 -0.339 0.000 0.885 355 Y N -1.224 118.921 120.300 -0.257 0.000 2.184 355 Y HA -0.024 4.522 4.550 -0.008 0.000 0.290 355 Y C 0.699 176.651 175.900 0.086 0.000 1.129 355 Y CA 0.349 58.403 58.100 -0.078 0.000 1.144 355 Y CB -1.609 36.773 38.460 -0.130 0.000 0.995 355 Y HN -0.145 nan 8.280 nan 0.000 0.513 356 W N 1.150 122.552 121.300 0.169 0.000 5.820 356 W HA -0.216 4.441 4.660 -0.004 0.000 0.415 356 W C -0.726 175.875 176.519 0.137 0.000 1.627 356 W CA 0.291 57.705 57.345 0.115 0.000 0.991 356 W CB -1.661 27.883 29.460 0.140 0.000 2.842 356 W HN 0.103 nan 8.180 nan 0.000 1.416 357 D N 0.684 121.199 120.400 0.190 0.000 2.477 357 D HA 0.290 4.925 4.640 -0.008 0.000 0.239 357 D C -0.730 175.607 176.300 0.061 0.000 1.102 357 D CA -2.417 51.690 54.000 0.177 0.000 0.901 357 D CB 1.126 42.015 40.800 0.147 0.000 1.026 357 D HN -0.107 nan 8.370 nan 0.000 0.515 358 P HA -0.117 nan 4.420 nan 0.000 0.231 358 P C 0.321 177.212 177.300 -0.682 0.000 1.158 358 P CA 0.855 63.743 63.100 -0.353 0.000 0.763 358 P CB -0.078 31.324 31.700 -0.497 0.000 0.805 359 Y N -0.642 119.713 120.300 0.092 0.000 2.449 359 Y HA 0.458 5.002 4.550 -0.009 0.000 0.254 359 Y C 1.602 177.575 175.900 0.121 0.000 1.140 359 Y CA -0.577 57.562 58.100 0.064 0.000 1.272 359 Y CB -0.702 37.771 38.460 0.023 0.000 1.114 359 Y HN -0.127 nan 8.280 nan 0.000 0.525 360 A N 1.609 124.543 122.820 0.189 0.000 2.498 360 A HA 0.432 4.747 4.320 -0.008 0.000 0.239 360 A C 0.208 177.880 177.584 0.146 0.000 1.068 360 A CA -0.121 52.006 52.037 0.150 0.000 0.766 360 A CB 0.206 19.219 19.000 0.021 0.000 1.003 360 A HN 0.136 nan 8.150 nan 0.000 0.497 361 R N 0.927 121.518 120.500 0.152 0.000 2.807 361 R HA 0.530 4.865 4.340 -0.008 0.000 0.276 361 R C 0.459 176.771 176.300 0.019 0.000 0.979 361 R CA -0.401 55.737 56.100 0.064 0.000 0.928 361 R CB 1.141 31.430 30.300 -0.018 0.000 1.191 361 R HN 0.934 nan 8.270 nan 0.000 0.471 362 G N 0.247 109.103 108.800 0.093 0.000 2.321 362 G HA2 0.370 4.326 3.960 -0.008 0.000 0.237 362 G HA3 0.370 4.326 3.960 -0.008 0.000 0.237 362 G C -0.655 174.230 174.900 -0.025 0.000 1.282 362 G CA 0.275 45.499 45.100 0.207 0.000 0.886 362 G HN 0.599 nan 8.290 nan 0.000 0.528 363 A N 1.944 124.776 122.820 0.020 0.000 2.486 363 A HA 0.668 4.984 4.320 -0.008 0.000 0.300 363 A C -0.946 176.546 177.584 -0.154 0.000 1.048 363 A CA -0.664 51.276 52.037 -0.161 0.000 0.696 363 A CB 1.444 20.281 19.000 -0.272 0.000 1.278 363 A HN 0.536 nan 8.150 nan 0.000 0.405 364 I N 1.394 121.748 120.570 -0.360 0.000 2.392 364 I HA 0.654 4.820 4.170 -0.008 0.000 0.295 364 I C -0.616 175.198 176.117 -0.505 0.000 0.985 364 I CA -1.248 59.934 61.300 -0.198 0.000 1.221 364 I CB 0.410 38.381 38.000 -0.048 0.000 1.366 364 I HN 0.485 nan 8.210 nan 0.000 0.467 365 F N 1.473 121.465 119.950 0.070 0.000 2.611 365 F HA 0.646 5.169 4.527 -0.008 0.000 0.324 365 F C 1.023 176.880 175.800 0.094 0.000 1.061 365 F CA -0.921 57.119 58.000 0.066 0.000 0.954 365 F CB 1.740 40.775 39.000 0.059 0.000 1.301 365 F HN 0.641 nan 8.300 nan 0.000 0.482 366 G N 1.898 110.870 108.800 0.286 0.000 2.314 366 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.292 366 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.292 366 G C -0.692 174.274 174.900 0.110 0.000 1.059 366 G CA -0.372 44.844 45.100 0.193 0.000 0.982 366 G HN 0.515 nan 8.290 nan 0.000 0.505 367 L N 0.235 121.502 121.223 0.074 0.000 2.305 367 L HA 0.643 4.978 4.340 -0.008 0.000 0.281 367 L C 0.774 177.668 176.870 0.040 0.000 1.085 367 L CA -0.367 54.502 54.840 0.047 0.000 0.813 367 L CB 1.480 43.554 42.059 0.025 0.000 1.157 367 L HN 0.168 nan 8.230 nan 0.000 0.436 368 T N 1.417 115.993 114.554 0.037 0.000 2.924 368 T HA 0.295 4.640 4.350 -0.008 0.000 0.291 368 T C 0.962 175.684 174.700 0.035 0.000 1.045 368 T CA -0.662 61.458 62.100 0.032 0.000 1.015 368 T CB 2.298 71.182 68.868 0.027 0.000 1.103 368 T HN 0.532 nan 8.240 nan 0.000 0.496 369 R N 1.514 122.033 120.500 0.031 0.000 2.119 369 R HA -0.109 4.227 4.340 -0.008 0.000 0.246 369 R C 2.046 178.371 176.300 0.041 0.000 1.146 369 R CA 1.914 58.032 56.100 0.030 0.000 0.962 369 R CB -0.860 29.454 30.300 0.024 0.000 0.863 369 R HN 0.775 nan 8.270 nan 0.000 0.442 370 G N -0.218 108.614 108.800 0.052 0.000 2.920 370 G HA2 0.053 4.008 3.960 -0.008 0.000 0.208 370 G HA3 0.053 4.008 3.960 -0.008 0.000 0.208 370 G C 0.336 175.326 174.900 0.151 0.000 1.159 370 G CA -0.240 44.907 45.100 0.078 0.000 0.784 370 G HN 0.041 nan 8.290 nan 0.000 0.535 371 V N 1.803 121.804 119.914 0.146 0.000 2.614 371 V HA 0.290 4.405 4.120 -0.008 0.000 0.291 371 V C 0.114 176.335 176.094 0.211 0.000 1.049 371 V CA -0.550 61.933 62.300 0.305 0.000 1.038 371 V CB 0.938 32.862 31.823 0.169 0.000 0.980 371 V HN 0.645 nan 8.190 nan 0.000 0.481 372 N N 3.844 122.640 118.700 0.160 0.000 2.545 372 N HA 0.621 5.357 4.740 -0.008 0.000 0.289 372 N C 0.765 176.215 175.510 -0.100 0.000 1.279 372 N CA -0.209 52.801 53.050 -0.066 0.000 0.824 372 N CB 1.438 39.819 38.487 -0.178 0.000 1.395 372 N HN 0.478 nan 8.380 nan 0.000 0.526 373 A N 0.383 123.136 122.820 -0.113 0.000 1.940 373 A HA -0.337 3.978 4.320 -0.008 0.000 0.221 373 A C 1.645 179.142 177.584 -0.145 0.000 1.190 373 A CA 2.105 54.064 52.037 -0.130 0.000 0.647 373 A CB -1.219 17.672 19.000 -0.181 0.000 0.821 373 A HN 0.755 nan 8.150 nan 0.000 0.457 374 N N -0.424 118.159 118.700 -0.196 0.000 2.025 374 N HA -0.167 4.568 4.740 -0.008 0.000 0.194 374 N C 1.486 176.932 175.510 -0.107 0.000 1.044 374 N CA 1.948 54.899 53.050 -0.166 0.000 0.851 374 N CB -1.033 37.337 38.487 -0.195 0.000 1.036 374 N HN 0.821 nan 8.380 nan 0.000 0.422 375 H N 0.474 119.516 119.070 -0.046 0.000 2.255 375 H HA -0.135 4.416 4.556 -0.008 0.000 0.290 375 H C 1.964 177.275 175.328 -0.028 0.000 1.087 375 H CA 1.379 57.403 56.048 -0.040 0.000 1.213 375 H CB -0.322 29.430 29.762 -0.018 0.000 1.349 375 H HN 0.048 nan 8.280 nan 0.000 0.487 376 I N 0.716 121.352 120.570 0.109 0.000 2.147 376 I HA -0.320 3.846 4.170 -0.008 0.000 0.245 376 I C 2.378 178.532 176.117 0.061 0.000 1.059 376 I CA 1.488 62.837 61.300 0.082 0.000 1.320 376 I CB -0.576 37.459 38.000 0.060 0.000 1.021 376 I HN 0.324 nan 8.210 nan 0.000 0.415 377 I N -0.205 120.369 120.570 0.006 0.000 2.179 377 I HA -0.310 3.856 4.170 -0.008 0.000 0.242 377 I C 2.710 178.819 176.117 -0.012 0.000 1.088 377 I CA 1.667 62.965 61.300 -0.003 0.000 1.357 377 I CB -0.638 37.332 38.000 -0.049 0.000 1.051 377 I HN 0.289 nan 8.210 nan 0.000 0.409 378 R N 2.196 122.658 120.500 -0.064 0.000 2.081 378 R HA -0.145 4.190 4.340 -0.008 0.000 0.235 378 R C 2.375 178.646 176.300 -0.049 0.000 1.131 378 R CA 1.675 57.694 56.100 -0.135 0.000 0.960 378 R CB -0.607 29.541 30.300 -0.252 0.000 0.856 378 R HN 0.255 nan 8.270 nan 0.000 0.436 379 A N 0.759 123.581 122.820 0.003 0.000 1.958 379 A HA -0.204 4.112 4.320 -0.008 0.000 0.221 379 A C 2.299 179.945 177.584 0.105 0.000 1.178 379 A CA 2.268 54.334 52.037 0.049 0.000 0.642 379 A CB -1.304 17.743 19.000 0.078 0.000 0.816 379 A HN 0.557 nan 8.150 nan 0.000 0.453 380 T N 0.112 114.729 114.554 0.105 0.000 2.759 380 T HA -0.100 4.245 4.350 -0.008 0.000 0.269 380 T C 1.726 176.483 174.700 0.095 0.000 1.042 380 T CA 1.592 63.769 62.100 0.129 0.000 1.140 380 T CB -0.358 68.602 68.868 0.152 0.000 0.864 380 T HN 0.432 nan 8.240 nan 0.000 0.455 381 L N 0.267 121.524 121.223 0.056 0.000 2.095 381 L HA 0.021 4.356 4.340 -0.008 0.000 0.204 381 L C 2.687 179.546 176.870 -0.020 0.000 1.080 381 L CA 1.139 56.007 54.840 0.046 0.000 0.759 381 L CB -0.544 41.574 42.059 0.097 0.000 0.914 381 L HN 0.257 nan 8.230 nan 0.000 0.439 382 E N 0.345 120.470 120.200 -0.124 0.000 2.070 382 E HA -0.275 4.070 4.350 -0.008 0.000 0.197 382 E C 2.288 178.850 176.600 -0.063 0.000 1.004 382 E CA 1.719 57.934 56.400 -0.307 0.000 0.805 382 E CB -0.215 29.241 29.700 -0.408 0.000 0.744 382 E HN 0.481 nan 8.360 nan 0.000 0.451 383 S N 1.268 117.083 115.700 0.190 0.000 2.399 383 S HA -0.248 4.217 4.470 -0.008 0.000 0.235 383 S C 2.002 176.645 174.600 0.072 0.000 1.063 383 S CA 1.533 59.927 58.200 0.324 0.000 1.070 383 S CB -0.674 62.727 63.200 0.335 0.000 0.904 383 S HN 0.285 nan 8.310 nan 0.000 0.456 384 I N 1.789 122.373 120.570 0.022 0.000 2.315 384 I HA -0.073 4.093 4.170 -0.008 0.000 0.248 384 I C 3.066 179.140 176.117 -0.070 0.000 1.117 384 I CA 1.056 62.355 61.300 -0.001 0.000 1.404 384 I CB -0.874 37.165 38.000 0.065 0.000 1.071 384 I HN 0.486 nan 8.210 nan 0.000 0.419 385 A N 0.622 123.355 122.820 -0.146 0.000 1.872 385 A HA -0.198 4.118 4.320 -0.008 0.000 0.214 385 A C 2.135 179.487 177.584 -0.387 0.000 1.187 385 A CA 1.167 53.070 52.037 -0.224 0.000 0.614 385 A CB -0.924 17.938 19.000 -0.230 0.000 0.826 385 A HN 0.310 nan 8.150 nan 0.000 0.442 386 Y N 0.500 120.552 120.300 -0.413 0.000 2.096 386 Y HA -0.358 4.187 4.550 -0.008 0.000 0.276 386 Y C 2.685 178.202 175.900 -0.638 0.000 1.209 386 Y CA 1.908 59.477 58.100 -0.885 0.000 1.137 386 Y CB -1.116 36.016 38.460 -2.213 0.000 0.956 386 Y HN 0.458 nan 8.280 nan 0.000 0.506 387 Q N -0.811 118.815 119.800 -0.290 0.000 1.942 387 Q HA -0.185 4.150 4.340 -0.008 0.000 0.203 387 Q C 2.300 178.262 176.000 -0.063 0.000 0.987 387 Q CA 2.477 58.273 55.803 -0.011 0.000 0.844 387 Q CB -0.714 28.035 28.738 0.019 0.000 0.911 387 Q HN 0.390 nan 8.270 nan 0.000 0.423 388 T N 0.800 115.273 114.554 -0.135 0.000 2.635 388 T HA -0.346 3.999 4.350 -0.008 0.000 0.265 388 T C 1.662 176.282 174.700 -0.132 0.000 1.058 388 T CA 2.152 64.162 62.100 -0.150 0.000 1.162 388 T CB -0.412 68.376 68.868 -0.134 0.000 0.859 388 T HN 0.296 nan 8.240 nan 0.000 0.449 389 R N 1.084 121.475 120.500 -0.183 0.000 2.088 389 R HA -0.150 4.186 4.340 -0.008 0.000 0.232 389 R C 2.002 178.251 176.300 -0.085 0.000 1.136 389 R CA 2.234 58.199 56.100 -0.225 0.000 0.926 389 R CB -0.757 29.244 30.300 -0.498 0.000 0.837 389 R HN 0.246 nan 8.270 nan 0.000 0.429 390 D N -0.303 120.145 120.400 0.080 0.000 2.978 390 D HA -0.303 4.332 4.640 -0.008 0.000 0.235 390 D C 1.802 178.138 176.300 0.059 0.000 1.081 390 D CA 2.287 56.428 54.000 0.234 0.000 0.925 390 D CB -0.944 40.029 40.800 0.288 0.000 1.070 390 D HN 0.232 nan 8.370 nan 0.000 0.494 391 V N 0.779 120.691 119.914 -0.003 0.000 2.343 391 V HA -0.201 3.914 4.120 -0.008 0.000 0.247 391 V C 2.402 178.483 176.094 -0.023 0.000 1.051 391 V CA 2.154 64.434 62.300 -0.034 0.000 1.036 391 V CB -0.568 31.219 31.823 -0.061 0.000 0.654 391 V HN 0.398 nan 8.190 nan 0.000 0.451 392 L N 0.325 121.524 121.223 -0.041 0.000 2.042 392 L HA -0.168 4.168 4.340 -0.008 0.000 0.210 392 L C 2.633 179.489 176.870 -0.024 0.000 1.076 392 L CA 2.450 57.264 54.840 -0.042 0.000 0.749 392 L CB -0.833 41.183 42.059 -0.071 0.000 0.893 392 L HN 0.424 nan 8.230 nan 0.000 0.432 393 E N 0.767 120.961 120.200 -0.010 0.000 2.065 393 E HA -0.344 4.001 4.350 -0.008 0.000 0.201 393 E C 2.183 178.792 176.600 0.015 0.000 1.016 393 E CA 1.596 58.005 56.400 0.014 0.000 0.818 393 E CB -0.557 29.180 29.700 0.063 0.000 0.749 393 E HN 0.761 nan 8.360 nan 0.000 0.453 394 A N 1.648 124.477 122.820 0.016 0.000 1.842 394 A HA -0.286 4.029 4.320 -0.008 0.000 0.217 394 A C 2.305 179.899 177.584 0.017 0.000 1.206 394 A CA 2.358 54.406 52.037 0.019 0.000 0.630 394 A CB -0.820 18.194 19.000 0.024 0.000 0.839 394 A HN 0.245 nan 8.150 nan 0.000 0.447 395 M N -0.100 119.509 119.600 0.015 0.000 2.204 395 M HA -0.345 4.130 4.480 -0.008 0.000 0.255 395 M C 2.301 178.603 176.300 0.003 0.000 1.073 395 M CA 2.602 57.909 55.300 0.012 0.000 1.084 395 M CB -0.616 31.986 32.600 0.004 0.000 1.289 395 M HN 0.593 nan 8.290 nan 0.000 0.419 396 Q N -0.699 119.097 119.800 -0.006 0.000 2.045 396 Q HA -0.212 4.123 4.340 -0.008 0.000 0.206 396 Q C 2.221 178.222 176.000 0.001 0.000 0.991 396 Q CA 1.918 57.716 55.803 -0.010 0.000 0.851 396 Q CB -0.805 27.925 28.738 -0.013 0.000 0.911 396 Q HN 0.736 nan 8.270 nan 0.000 0.418 397 A N 1.912 124.737 122.820 0.008 0.000 1.892 397 A HA -0.263 4.053 4.320 -0.008 0.000 0.218 397 A C 1.738 179.329 177.584 0.011 0.000 1.188 397 A CA 2.173 54.217 52.037 0.013 0.000 0.631 397 A CB -0.582 18.429 19.000 0.018 0.000 0.822 397 A HN 0.280 nan 8.150 nan 0.000 0.447 398 D N -0.626 119.782 120.400 0.013 0.000 2.162 398 D HA -0.076 4.559 4.640 -0.008 0.000 0.203 398 D C 2.565 178.869 176.300 0.007 0.000 0.967 398 D CA 1.666 55.673 54.000 0.011 0.000 0.840 398 D CB -0.314 40.497 40.800 0.018 0.000 0.972 398 D HN 0.587 nan 8.370 nan 0.000 0.482 399 S N -0.369 115.335 115.700 0.006 0.000 2.368 399 S HA 0.038 4.504 4.470 -0.008 0.000 0.224 399 S C 1.871 176.472 174.600 0.001 0.000 1.029 399 S CA 1.168 59.370 58.200 0.003 0.000 0.988 399 S CB -0.495 62.703 63.200 -0.002 0.000 0.838 399 S HN 0.323 nan 8.310 nan 0.000 0.462 400 G N 1.160 109.961 108.800 0.000 0.000 2.212 400 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.255 400 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.255 400 G C -0.187 174.713 174.900 -0.001 0.000 1.062 400 G CA 0.381 45.482 45.100 0.002 0.000 0.815 400 G HN 0.626 nan 8.290 nan 0.000 0.497 401 I N -1.108 119.455 120.570 -0.011 0.000 2.865 401 I HA 0.551 4.717 4.170 -0.008 0.000 0.302 401 I C 0.164 176.244 176.117 -0.062 0.000 1.140 401 I CA -1.125 60.158 61.300 -0.029 0.000 1.021 401 I CB 2.177 40.157 38.000 -0.034 0.000 1.233 401 I HN -0.047 nan 8.210 nan 0.000 0.427 402 R N 4.028 124.463 120.500 -0.109 0.000 2.393 402 R HA 0.578 4.913 4.340 -0.008 0.000 0.315 402 R C -1.590 174.356 176.300 -0.589 0.000 0.952 402 R CA -0.995 54.971 56.100 -0.223 0.000 0.842 402 R CB 1.612 31.883 30.300 -0.049 0.000 1.163 402 R HN 0.357 nan 8.270 nan 0.000 0.450 403 L N 3.568 124.516 121.223 -0.458 0.000 2.292 403 L HA 0.308 4.644 4.340 -0.008 0.000 0.284 403 L C 0.904 177.482 176.870 -0.488 0.000 1.065 403 L CA 0.031 54.605 54.840 -0.443 0.000 0.806 403 L CB 1.107 43.055 42.059 -0.185 0.000 1.175 403 L HN 0.650 nan 8.230 nan 0.000 0.431 404 H N 1.316 120.385 119.070 -0.002 0.000 2.648 404 H HA 0.587 5.139 4.556 -0.008 0.000 0.265 404 H C 0.092 175.419 175.328 -0.003 0.000 0.961 404 H CA 0.293 56.339 56.048 -0.005 0.000 1.185 404 H CB 0.714 30.475 29.762 -0.002 0.000 1.449 404 H HN 0.624 nan 8.280 nan 0.000 0.523 405 A N 1.436 124.280 122.820 0.041 0.000 2.402 405 A HA 0.414 4.730 4.320 -0.008 0.000 0.291 405 A C -1.335 176.254 177.584 0.009 0.000 1.051 405 A CA -0.589 51.469 52.037 0.035 0.000 0.716 405 A CB 1.091 20.122 19.000 0.052 0.000 1.223 405 A HN 0.236 nan 8.150 nan 0.000 0.425 406 L N 3.236 124.465 121.223 0.010 0.000 2.272 406 L HA 0.622 4.957 4.340 -0.008 0.000 0.289 406 L C 0.286 177.177 176.870 0.036 0.000 1.032 406 L CA -0.636 54.211 54.840 0.013 0.000 0.810 406 L CB 1.108 43.169 42.059 0.003 0.000 1.205 406 L HN 0.926 nan 8.230 nan 0.000 0.422 407 R N 5.405 125.931 120.500 0.043 0.000 2.229 407 R HA 0.582 4.918 4.340 -0.008 0.000 0.332 407 R C -1.089 175.259 176.300 0.079 0.000 0.989 407 R CA -0.586 55.547 56.100 0.056 0.000 0.842 407 R CB 1.245 31.572 30.300 0.045 0.000 1.119 407 R HN 0.466 nan 8.270 nan 0.000 0.456 408 V N 0.448 120.417 119.914 0.092 0.000 3.193 408 V HA 0.766 4.881 4.120 -0.008 0.000 0.320 408 V C -0.598 175.572 176.094 0.127 0.000 1.112 408 V CA -0.571 61.818 62.300 0.149 0.000 1.026 408 V CB 1.631 33.547 31.823 0.155 0.000 1.128 408 V HN 1.056 nan 8.190 nan 0.000 0.452 409 D N -1.931 118.585 120.400 0.193 0.000 2.742 409 D HA 0.672 5.308 4.640 -0.008 0.000 0.262 409 D C -0.393 176.036 176.300 0.214 0.000 1.240 409 D CA 0.296 54.385 54.000 0.148 0.000 0.752 409 D CB 1.060 41.921 40.800 0.102 0.000 1.290 409 D HN 1.921 nan 8.370 nan 0.000 0.420 410 G N -1.475 107.414 108.800 0.148 0.000 2.392 410 G HA2 0.455 4.410 3.960 -0.008 0.000 0.677 410 G HA3 0.455 4.410 3.960 -0.008 0.000 0.677 410 G C 0.760 175.736 174.900 0.126 0.000 1.334 410 G CA 0.035 45.236 45.100 0.167 0.000 0.961 410 G HN 1.310 nan 8.290 nan 0.000 0.616 411 G N 0.247 109.125 108.800 0.130 0.000 2.599 411 G HA2 0.109 4.064 3.960 -0.008 0.000 0.219 411 G HA3 0.109 4.064 3.960 -0.008 0.000 0.219 411 G C 2.126 177.078 174.900 0.087 0.000 1.193 411 G CA 3.167 48.332 45.100 0.108 0.000 0.778 411 G HN 2.116 nan 8.290 nan 0.000 0.589 412 A N 0.267 123.141 122.820 0.090 0.000 2.168 412 A HA 0.181 4.497 4.320 -0.008 0.000 0.215 412 A C 2.584 180.112 177.584 -0.093 0.000 1.152 412 A CA 1.816 53.864 52.037 0.019 0.000 0.716 412 A CB -0.572 18.445 19.000 0.030 0.000 0.794 412 A HN 1.093 nan 8.150 nan 0.000 0.465 413 V N -2.435 117.415 119.914 -0.108 0.000 2.828 413 V HA -0.167 3.948 4.120 -0.008 0.000 0.260 413 V C 2.252 178.295 176.094 -0.086 0.000 1.101 413 V CA 1.861 64.049 62.300 -0.187 0.000 1.123 413 V CB -1.476 30.284 31.823 -0.106 0.000 0.704 413 V HN 0.502 nan 8.190 nan 0.000 0.493 414 A N 1.097 123.910 122.820 -0.011 0.000 1.883 414 A HA -0.226 4.089 4.320 -0.008 0.000 0.217 414 A C 1.574 179.177 177.584 0.031 0.000 1.186 414 A CA 1.622 53.686 52.037 0.046 0.000 0.624 414 A CB -1.141 17.913 19.000 0.089 0.000 0.822 414 A HN 0.726 nan 8.150 nan 0.000 0.444 415 N N 0.834 119.523 118.700 -0.017 0.000 2.411 415 N HA -0.040 4.695 4.740 -0.008 0.000 0.282 415 N C 0.666 176.159 175.510 -0.027 0.000 1.322 415 N CA 0.084 53.120 53.050 -0.023 0.000 0.943 415 N CB 0.163 38.639 38.487 -0.019 0.000 1.266 415 N HN 0.331 nan 8.380 nan 0.000 0.486 416 N N 2.788 121.527 118.700 0.065 0.000 2.142 416 N HA -0.174 4.561 4.740 -0.008 0.000 0.186 416 N C 1.253 176.831 175.510 0.114 0.000 1.023 416 N CA 0.701 53.844 53.050 0.156 0.000 0.852 416 N CB -0.391 38.240 38.487 0.239 0.000 0.998 416 N HN 0.595 nan 8.380 nan 0.000 0.424 417 F N 2.339 122.280 119.950 -0.015 0.000 2.043 417 F HA -0.233 4.289 4.527 -0.008 0.000 0.297 417 F C 2.228 177.994 175.800 -0.057 0.000 1.118 417 F CA 1.322 59.305 58.000 -0.028 0.000 1.202 417 F CB -0.752 38.206 39.000 -0.070 0.000 0.965 417 F HN -0.029 nan 8.300 nan 0.000 0.482 418 L N -0.278 120.873 121.223 -0.119 0.000 1.957 418 L HA -0.394 3.941 4.340 -0.008 0.000 0.228 418 L C 2.663 179.266 176.870 -0.445 0.000 1.086 418 L CA 2.223 56.891 54.840 -0.286 0.000 0.796 418 L CB -0.634 41.322 42.059 -0.172 0.000 0.900 418 L HN 0.285 nan 8.230 nan 0.000 0.439 419 M N -0.976 118.284 119.600 -0.566 0.000 2.405 419 M HA -0.355 4.121 4.480 -0.008 0.000 0.256 419 M C 2.164 177.900 176.300 -0.941 0.000 1.067 419 M CA 2.151 56.843 55.300 -1.012 0.000 1.073 419 M CB -1.579 30.114 32.600 -1.512 0.000 1.273 419 M HN 0.370 nan 8.290 nan 0.000 0.443 420 Q N 0.050 119.461 119.800 -0.647 0.000 1.985 420 Q HA -0.201 4.134 4.340 -0.008 0.000 0.207 420 Q C 1.959 177.820 176.000 -0.232 0.000 0.996 420 Q CA 2.263 57.986 55.803 -0.134 0.000 0.851 420 Q CB -0.999 27.804 28.738 0.109 0.000 0.921 420 Q HN 0.426 nan 8.270 nan 0.000 0.418 421 F N 0.955 120.580 119.950 -0.543 0.000 2.063 421 F HA -0.368 4.154 4.527 -0.008 0.000 0.298 421 F C 2.401 177.947 175.800 -0.424 0.000 1.105 421 F CA 2.616 60.275 58.000 -0.569 0.000 1.215 421 F CB -0.833 37.616 39.000 -0.917 0.000 0.972 421 F HN 0.351 nan 8.300 nan 0.000 0.483 422 Q N 0.544 120.141 119.800 -0.338 0.000 2.062 422 Q HA -0.273 4.062 4.340 -0.008 0.000 0.209 422 Q C 2.480 178.265 176.000 -0.360 0.000 0.996 422 Q CA 2.975 58.563 55.803 -0.357 0.000 0.859 422 Q CB -0.833 27.743 28.738 -0.270 0.000 0.920 422 Q HN 0.555 nan 8.270 nan 0.000 0.415 423 S N -0.123 115.401 115.700 -0.293 0.000 2.354 423 S HA -0.225 4.240 4.470 -0.008 0.000 0.219 423 S C 1.555 176.022 174.600 -0.222 0.000 1.035 423 S CA 1.654 59.741 58.200 -0.188 0.000 1.037 423 S CB -0.864 62.301 63.200 -0.057 0.000 0.956 423 S HN 0.549 nan 8.310 nan 0.000 0.428 424 D N 0.816 121.067 120.400 -0.249 0.000 2.220 424 D HA -0.106 4.530 4.640 -0.008 0.000 0.198 424 D C 1.639 177.731 176.300 -0.346 0.000 1.001 424 D CA 1.085 54.929 54.000 -0.260 0.000 0.875 424 D CB -0.385 40.256 40.800 -0.264 0.000 0.921 424 D HN 0.439 nan 8.370 nan 0.000 0.454 425 I N -0.331 119.936 120.570 -0.505 0.000 3.035 425 I HA -0.083 4.083 4.170 -0.008 0.000 0.271 425 I C 1.702 177.596 176.117 -0.372 0.000 1.190 425 I CA 0.373 61.360 61.300 -0.522 0.000 1.472 425 I CB 0.161 37.690 38.000 -0.786 0.000 1.116 425 I HN -0.079 nan 8.210 nan 0.000 0.443 426 L N 0.417 121.458 121.223 -0.305 0.000 2.131 426 L HA 0.228 4.563 4.340 -0.008 0.000 0.206 426 L C 1.948 178.722 176.870 -0.160 0.000 1.087 426 L CA 1.595 56.299 54.840 -0.227 0.000 0.767 426 L CB -1.739 40.214 42.059 -0.177 0.000 0.917 426 L HN 0.449 nan 8.230 nan 0.000 0.441 427 G N -0.875 107.840 108.800 -0.142 0.000 2.176 427 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.253 427 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.253 427 G C 0.624 175.496 174.900 -0.047 0.000 0.979 427 G CA 0.585 45.634 45.100 -0.085 0.000 0.641 427 G HN 0.359 nan 8.290 nan 0.000 0.530 428 T N 0.973 115.493 114.554 -0.056 0.000 2.943 428 T HA 0.605 4.950 4.350 -0.008 0.000 0.284 428 T C 0.640 175.336 174.700 -0.006 0.000 1.015 428 T CA -0.301 61.789 62.100 -0.018 0.000 1.042 428 T CB 0.950 69.801 68.868 -0.029 0.000 1.055 428 T HN 0.621 nan 8.240 nan 0.000 0.500 429 R N 1.156 121.672 120.500 0.027 0.000 2.459 429 R HA 0.588 4.923 4.340 -0.008 0.000 0.281 429 R C -1.513 174.815 176.300 0.046 0.000 1.050 429 R CA -0.466 55.660 56.100 0.044 0.000 1.055 429 R CB 0.450 30.781 30.300 0.052 0.000 1.045 429 R HN 0.328 nan 8.270 nan 0.000 0.495 430 V N 2.079 122.042 119.914 0.081 0.000 2.444 430 V HA 0.270 4.385 4.120 -0.008 0.000 0.294 430 V C -0.680 175.509 176.094 0.158 0.000 1.022 430 V CA -0.948 61.402 62.300 0.083 0.000 0.850 430 V CB 1.443 33.267 31.823 0.002 0.000 0.992 430 V HN 0.762 nan 8.190 nan 0.000 0.426 431 E N 3.250 123.513 120.200 0.104 0.000 2.035 431 E HA 0.387 4.732 4.350 -0.008 0.000 0.271 431 E C -0.147 176.510 176.600 0.095 0.000 0.953 431 E CA -0.222 56.237 56.400 0.098 0.000 0.777 431 E CB 1.030 30.767 29.700 0.063 0.000 1.104 431 E HN 0.520 nan 8.360 nan 0.000 0.408 432 R N 5.074 125.652 120.500 0.129 0.000 2.204 432 R HA 0.249 4.584 4.340 -0.008 0.000 0.341 432 R C -2.244 174.104 176.300 0.080 0.000 1.035 432 R CA -2.200 53.967 56.100 0.112 0.000 0.887 432 R CB 0.442 30.848 30.300 0.177 0.000 1.114 432 R HN 0.308 nan 8.270 nan 0.000 0.473 433 P HA -0.099 nan 4.420 nan 0.000 0.271 433 P C -0.146 177.181 177.300 0.045 0.000 1.233 433 P CA 0.166 63.294 63.100 0.047 0.000 0.795 433 P CB 0.832 32.557 31.700 0.042 0.000 0.936 434 E N 0.321 120.543 120.200 0.038 0.000 2.008 434 E HA -0.056 4.289 4.350 -0.008 0.000 0.191 434 E C 0.673 177.297 176.600 0.039 0.000 0.986 434 E CA 0.533 56.955 56.400 0.037 0.000 0.807 434 E CB -0.472 29.248 29.700 0.032 0.000 0.766 434 E HN 0.270 nan 8.360 nan 0.000 0.450 435 V N 0.252 120.189 119.914 0.038 0.000 3.096 435 V HA 0.088 4.203 4.120 -0.008 0.000 0.306 435 V C 0.691 176.806 176.094 0.036 0.000 1.088 435 V CA 0.294 62.616 62.300 0.037 0.000 1.129 435 V CB 1.543 33.387 31.823 0.035 0.000 1.014 435 V HN 0.260 nan 8.190 nan 0.000 0.486 436 R N 1.211 121.732 120.500 0.035 0.000 2.453 436 R HA 0.340 4.675 4.340 -0.008 0.000 0.233 436 R C 1.098 177.418 176.300 0.033 0.000 0.895 436 R CA 0.337 56.460 56.100 0.039 0.000 1.028 436 R CB 0.131 30.459 30.300 0.046 0.000 1.255 436 R HN 0.808 nan 8.270 nan 0.000 0.571 437 E N 0.250 120.464 120.200 0.022 0.000 2.351 437 E HA 0.057 4.402 4.350 -0.008 0.000 0.236 437 E C 0.816 177.407 176.600 -0.015 0.000 1.341 437 E CA -0.046 56.362 56.400 0.013 0.000 1.579 437 E CB -0.008 29.701 29.700 0.015 0.000 1.393 437 E HN -0.037 nan 8.360 nan 0.000 0.438 438 V N -0.055 119.853 119.914 -0.011 0.000 2.363 438 V HA -0.400 3.715 4.120 -0.008 0.000 0.254 438 V C 2.048 178.103 176.094 -0.066 0.000 1.074 438 V CA 2.383 64.659 62.300 -0.040 0.000 1.069 438 V CB -0.382 31.438 31.823 -0.005 0.000 0.659 438 V HN 0.532 nan 8.190 nan 0.000 0.455 439 T N -0.412 114.124 114.554 -0.030 0.000 2.545 439 T HA -0.229 4.116 4.350 -0.008 0.000 0.261 439 T C 1.984 176.645 174.700 -0.066 0.000 1.097 439 T CA 2.005 64.085 62.100 -0.033 0.000 1.189 439 T CB -0.606 68.256 68.868 -0.009 0.000 0.863 439 T HN 0.649 nan 8.240 nan 0.000 0.405 440 A N 1.056 123.847 122.820 -0.048 0.000 1.985 440 A HA -0.202 4.114 4.320 -0.008 0.000 0.223 440 A C 2.297 179.808 177.584 -0.122 0.000 1.189 440 A CA 1.978 53.985 52.037 -0.051 0.000 0.658 440 A CB -1.261 17.729 19.000 -0.017 0.000 0.820 440 A HN 0.540 nan 8.150 nan 0.000 0.464 441 L N -1.028 120.077 121.223 -0.197 0.000 1.991 441 L HA -0.267 4.068 4.340 -0.008 0.000 0.221 441 L C 2.766 179.164 176.870 -0.787 0.000 1.079 441 L CA 1.734 56.301 54.840 -0.455 0.000 0.778 441 L CB -0.993 40.824 42.059 -0.404 0.000 0.893 441 L HN 0.544 nan 8.230 nan 0.000 0.437 442 G N -1.471 107.056 108.800 -0.455 0.000 2.808 442 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.211 442 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.211 442 G C 1.587 176.470 174.900 -0.030 0.000 1.364 442 G CA 1.367 46.371 45.100 -0.159 0.000 0.824 442 G HN 0.555 nan 8.290 nan 0.000 0.630 443 A N 0.828 123.650 122.820 0.003 0.000 1.888 443 A HA -0.221 4.094 4.320 -0.008 0.000 0.249 443 A C 2.757 180.382 177.584 0.068 0.000 2.120 443 A CA 3.902 55.955 52.037 0.027 0.000 0.772 443 A CB -1.406 17.597 19.000 0.005 0.000 0.844 443 A HN 1.496 nan 8.150 nan 0.000 0.525 444 A N -1.653 121.186 122.820 0.030 0.000 1.848 444 A HA 0.122 4.437 4.320 -0.008 0.000 0.211 444 A C 1.725 179.451 177.584 0.238 0.000 1.225 444 A CA 1.721 53.823 52.037 0.108 0.000 0.637 444 A CB -1.250 17.806 19.000 0.093 0.000 0.867 444 A HN 0.720 nan 8.150 nan 0.000 0.463 445 Y N -0.924 119.409 120.300 0.055 0.000 1.387 445 Y HA -0.352 4.193 4.550 -0.008 0.000 0.104 445 Y C 2.211 178.243 175.900 0.220 0.000 0.687 445 Y CA 1.312 59.431 58.100 0.032 0.000 0.465 445 Y CB -1.950 36.480 38.460 -0.050 0.000 0.571 445 Y HN 0.376 nan 8.280 nan 0.000 0.755 446 L N -0.404 121.194 121.223 0.625 0.000 2.324 446 L HA -0.437 3.898 4.340 -0.008 0.000 0.237 446 L C 2.335 179.361 176.870 0.259 0.000 1.137 446 L CA 3.396 58.495 54.840 0.432 0.000 0.855 446 L CB -1.366 40.843 42.059 0.249 0.000 0.961 446 L HN 0.522 nan 8.230 nan 0.000 0.446 447 A N -1.189 121.761 122.820 0.217 0.000 1.849 447 A HA -0.164 4.152 4.320 -0.008 0.000 0.217 447 A C 2.328 180.028 177.584 0.192 0.000 1.202 447 A CA 2.467 54.600 52.037 0.160 0.000 0.629 447 A CB -1.744 17.332 19.000 0.126 0.000 0.834 447 A HN 0.677 nan 8.150 nan 0.000 0.447 448 G N -0.667 108.304 108.800 0.284 0.000 2.450 448 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.220 448 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.220 448 G C 1.517 176.726 174.900 0.515 0.000 1.130 448 G CA 1.256 46.600 45.100 0.407 0.000 0.760 448 G HN 0.520 nan 8.290 nan 0.000 0.557 449 L N 1.219 122.725 121.223 0.472 0.000 2.046 449 L HA 0.132 4.468 4.340 -0.008 0.000 0.208 449 L C 2.954 179.968 176.870 0.241 0.000 1.077 449 L CA 2.088 57.148 54.840 0.366 0.000 0.747 449 L CB -0.442 41.806 42.059 0.314 0.000 0.896 449 L HN 0.201 nan 8.230 nan 0.000 0.432 450 A N -1.806 121.127 122.820 0.187 0.000 2.225 450 A HA -0.052 4.263 4.320 -0.008 0.000 0.215 450 A C 1.884 179.513 177.584 0.075 0.000 1.164 450 A CA 1.418 53.508 52.037 0.088 0.000 0.710 450 A CB -0.485 18.525 19.000 0.016 0.000 0.780 450 A HN 0.308 nan 8.150 nan 0.000 0.473 451 V N -1.194 118.803 119.914 0.138 0.000 3.166 451 V HA 0.388 4.504 4.120 -0.008 0.000 0.332 451 V C 1.130 177.309 176.094 0.142 0.000 1.434 451 V CA 0.620 62.992 62.300 0.119 0.000 1.121 451 V CB -0.355 31.543 31.823 0.125 0.000 1.062 451 V HN 1.029 nan 8.190 nan 0.000 0.489 452 G N 0.665 109.555 108.800 0.151 0.000 2.393 452 G HA2 -0.345 3.611 3.960 -0.008 0.000 0.299 452 G HA3 -0.345 3.611 3.960 -0.008 0.000 0.299 452 G C 0.386 175.364 174.900 0.130 0.000 0.990 452 G CA 1.002 46.177 45.100 0.125 0.000 1.118 452 G HN 0.632 nan 8.290 nan 0.000 0.513 453 F N -0.763 119.220 119.950 0.055 0.000 2.619 453 F HA 0.469 4.991 4.527 -0.008 0.000 0.293 453 F C 0.871 176.530 175.800 -0.235 0.000 1.119 453 F CA -0.046 57.900 58.000 -0.089 0.000 1.445 453 F CB 0.339 39.299 39.000 -0.066 0.000 1.119 453 F HN 0.288 nan 8.300 nan 0.000 0.573 454 W N 1.882 123.248 121.300 0.110 0.000 3.042 454 W HA 0.268 4.923 4.660 -0.008 0.000 0.337 454 W C -1.062 175.464 176.519 0.013 0.000 1.086 454 W CA -0.755 56.591 57.345 0.002 0.000 1.236 454 W CB 1.109 30.538 29.460 -0.051 0.000 1.381 454 W HN -0.113 nan 8.180 nan 0.000 0.472 455 Q N 3.933 123.857 119.800 0.207 0.000 2.430 455 Q HA 0.459 4.795 4.340 -0.008 0.000 0.245 455 Q C -0.056 176.018 176.000 0.122 0.000 1.021 455 Q CA -0.055 55.824 55.803 0.127 0.000 0.867 455 Q CB 1.206 29.983 28.738 0.066 0.000 1.210 455 Q HN 0.369 nan 8.270 nan 0.000 0.487 456 N N 1.535 120.292 118.700 0.096 0.000 5.205 456 N HA -0.142 4.593 4.740 -0.008 0.000 0.388 456 N C -1.138 174.334 175.510 -0.063 0.000 1.844 456 N CA -0.108 52.959 53.050 0.029 0.000 2.513 456 N CB -0.393 38.105 38.487 0.019 0.000 0.529 456 N HN 0.616 nan 8.380 nan 0.000 0.582 457 L N 1.441 122.588 121.223 -0.127 0.000 2.388 457 L HA 0.090 4.425 4.340 -0.008 0.000 0.209 457 L C 1.217 177.933 176.870 -0.257 0.000 1.061 457 L CA 0.848 55.520 54.840 -0.280 0.000 0.834 457 L CB -0.601 41.310 42.059 -0.247 0.000 1.029 457 L HN 0.564 nan 8.230 nan 0.000 0.473 458 D N 0.669 120.987 120.400 -0.137 0.000 2.254 458 D HA -0.236 4.400 4.640 -0.008 0.000 0.201 458 D C 1.833 178.070 176.300 -0.104 0.000 0.998 458 D CA 1.074 55.014 54.000 -0.100 0.000 0.885 458 D CB 0.130 40.902 40.800 -0.048 0.000 0.915 458 D HN 0.415 nan 8.370 nan 0.000 0.460 459 E N -0.132 120.008 120.200 -0.100 0.000 2.019 459 E HA -0.208 4.137 4.350 -0.008 0.000 0.208 459 E C 2.091 178.610 176.600 -0.135 0.000 1.030 459 E CA 1.094 57.467 56.400 -0.046 0.000 0.856 459 E CB -0.297 29.474 29.700 0.119 0.000 0.781 459 E HN 0.209 nan 8.360 nan 0.000 0.471 460 L N 1.257 122.252 121.223 -0.379 0.000 2.263 460 L HA -0.208 4.127 4.340 -0.008 0.000 0.216 460 L C 2.287 178.994 176.870 -0.272 0.000 1.111 460 L CA 1.353 55.898 54.840 -0.491 0.000 0.773 460 L CB -0.733 40.623 42.059 -1.172 0.000 0.906 460 L HN 0.142 nan 8.230 nan 0.000 0.439 461 Q N -0.066 119.601 119.800 -0.221 0.000 2.528 461 Q HA -0.252 4.084 4.340 -0.008 0.000 0.217 461 Q C 1.615 177.575 176.000 -0.066 0.000 0.988 461 Q CA 1.039 56.768 55.803 -0.124 0.000 0.900 461 Q CB 0.123 28.803 28.738 -0.097 0.000 0.947 461 Q HN 0.536 nan 8.270 nan 0.000 0.502 462 E N -0.148 120.018 120.200 -0.058 0.000 2.140 462 E HA -0.040 4.305 4.350 -0.008 0.000 0.191 462 E C 1.233 177.830 176.600 -0.005 0.000 0.973 462 E CA 0.538 56.927 56.400 -0.019 0.000 0.829 462 E CB 0.052 29.751 29.700 -0.001 0.000 0.781 462 E HN -0.096 nan 8.360 nan 0.000 0.466 463 K N 0.613 121.009 120.400 -0.007 0.000 2.643 463 K HA 0.108 4.423 4.320 -0.008 0.000 0.193 463 K C -0.099 176.515 176.600 0.024 0.000 1.027 463 K CA 0.151 56.451 56.287 0.022 0.000 1.033 463 K CB -0.456 32.073 32.500 0.048 0.000 0.827 463 K HN 0.032 nan 8.250 nan 0.000 0.500 464 A N 0.667 123.492 122.820 0.008 0.000 3.106 464 A HA 0.247 4.562 4.320 -0.008 0.000 0.306 464 A C -0.210 177.381 177.584 0.011 0.000 1.192 464 A CA -0.563 51.480 52.037 0.009 0.000 0.994 464 A CB 0.027 19.025 19.000 -0.004 0.000 1.107 464 A HN -0.057 nan 8.150 nan 0.000 0.585 465 V N 1.826 121.750 119.914 0.016 0.000 2.521 465 V HA 0.119 4.234 4.120 -0.008 0.000 0.286 465 V C 0.729 176.836 176.094 0.021 0.000 1.034 465 V CA -0.431 61.879 62.300 0.017 0.000 1.045 465 V CB 0.676 32.510 31.823 0.018 0.000 0.974 465 V HN 0.601 nan 8.190 nan 0.000 0.480 466 I N 4.863 125.445 120.570 0.020 0.000 2.395 466 I HA 0.242 4.408 4.170 -0.008 0.000 0.289 466 I C 1.140 177.269 176.117 0.021 0.000 1.023 466 I CA 0.158 61.474 61.300 0.026 0.000 1.350 466 I CB 1.352 39.371 38.000 0.031 0.000 1.409 466 I HN 0.988 nan 8.210 nan 0.000 0.507 467 E N 7.474 127.691 120.200 0.028 0.000 2.216 467 E HA 0.019 4.365 4.350 -0.008 0.000 0.192 467 E C -0.129 176.473 176.600 0.003 0.000 0.973 467 E CA 0.163 56.574 56.400 0.019 0.000 0.851 467 E CB 0.591 30.307 29.700 0.028 0.000 0.804 467 E HN 0.530 nan 8.360 nan 0.000 0.477 468 R N 1.277 121.792 120.500 0.025 0.000 2.510 468 R HA 0.209 4.545 4.340 -0.008 0.000 0.287 468 R C -1.516 174.797 176.300 0.022 0.000 1.084 468 R CA -0.443 55.641 56.100 -0.027 0.000 0.934 468 R CB 1.548 31.817 30.300 -0.051 0.000 1.201 468 R HN 0.297 nan 8.270 nan 0.000 0.431 469 E N 4.460 124.625 120.200 -0.058 0.000 2.166 469 E HA 0.370 4.715 4.350 -0.008 0.000 0.275 469 E C -1.124 175.460 176.600 -0.028 0.000 0.941 469 E CA -0.455 55.968 56.400 0.038 0.000 0.784 469 E CB 0.888 30.605 29.700 0.029 0.000 1.115 469 E HN 0.198 nan 8.360 nan 0.000 0.399 470 F N 2.809 122.738 119.950 -0.035 0.000 2.410 470 F HA 0.426 4.949 4.527 -0.008 0.000 0.349 470 F C 0.717 176.489 175.800 -0.047 0.000 1.117 470 F CA -0.686 57.287 58.000 -0.046 0.000 1.104 470 F CB 1.366 40.325 39.000 -0.068 0.000 1.122 470 F HN 0.338 nan 8.300 nan 0.000 0.483 471 R N 4.099 124.665 120.500 0.109 0.000 2.346 471 R HA 0.391 4.726 4.340 -0.008 0.000 0.311 471 R C -2.506 173.819 176.300 0.042 0.000 0.983 471 R CA -1.958 54.174 56.100 0.052 0.000 0.880 471 R CB 1.173 31.479 30.300 0.009 0.000 1.100 471 R HN 0.256 nan 8.270 nan 0.000 0.453 472 P HA -0.038 nan 4.420 nan 0.000 0.261 472 P C 0.059 177.351 177.300 -0.014 0.000 1.183 472 P CA 0.409 63.496 63.100 -0.022 0.000 0.761 472 P CB 0.680 32.358 31.700 -0.037 0.000 0.785 473 G N 2.166 110.955 108.800 -0.019 0.000 3.528 473 G HA2 0.257 4.212 3.960 -0.008 0.000 0.266 473 G HA3 0.257 4.212 3.960 -0.008 0.000 0.266 473 G C -0.155 174.742 174.900 -0.005 0.000 1.004 473 G CA 0.213 45.310 45.100 -0.005 0.000 0.853 473 G HN 0.385 nan 8.290 nan 0.000 0.501 474 I N 0.869 121.427 120.570 -0.020 0.000 2.648 474 I HA 0.395 4.560 4.170 -0.008 0.000 0.304 474 I C -0.255 175.859 176.117 -0.005 0.000 1.009 474 I CA -1.643 59.651 61.300 -0.010 0.000 1.114 474 I CB 2.012 39.999 38.000 -0.022 0.000 1.293 474 I HN -0.012 nan 8.210 nan 0.000 0.449 475 E N 3.263 123.471 120.200 0.014 0.000 2.354 475 E HA 0.088 4.433 4.350 -0.008 0.000 0.269 475 E C 0.660 177.278 176.600 0.030 0.000 1.036 475 E CA -0.003 56.409 56.400 0.020 0.000 0.876 475 E CB 0.757 30.472 29.700 0.026 0.000 1.009 475 E HN 0.615 nan 8.360 nan 0.000 0.416 476 T N 2.437 117.007 114.554 0.027 0.000 2.649 476 T HA -0.220 4.125 4.350 -0.008 0.000 0.268 476 T C 1.702 176.441 174.700 0.066 0.000 1.036 476 T CA 2.217 64.338 62.100 0.035 0.000 1.157 476 T CB -0.187 68.699 68.868 0.030 0.000 0.861 476 T HN 0.548 nan 8.240 nan 0.000 0.445 477 T N 2.122 116.718 114.554 0.071 0.000 2.544 477 T HA -0.180 4.165 4.350 -0.008 0.000 0.264 477 T C 1.857 176.649 174.700 0.154 0.000 1.096 477 T CA 1.383 63.545 62.100 0.102 0.000 1.181 477 T CB -0.518 68.392 68.868 0.071 0.000 0.864 477 T HN 0.335 nan 8.240 nan 0.000 0.415 478 E N 0.843 121.118 120.200 0.125 0.000 2.119 478 E HA -0.256 4.090 4.350 -0.008 0.000 0.221 478 E C 2.291 179.007 176.600 0.193 0.000 1.062 478 E CA 1.588 58.084 56.400 0.161 0.000 0.894 478 E CB -0.488 29.271 29.700 0.098 0.000 0.785 478 E HN 0.412 nan 8.360 nan 0.000 0.472 479 R N 0.316 120.878 120.500 0.104 0.000 2.143 479 R HA -0.173 4.162 4.340 -0.008 0.000 0.239 479 R C 1.992 178.385 176.300 0.155 0.000 1.126 479 R CA 2.155 58.299 56.100 0.073 0.000 0.927 479 R CB -0.223 30.081 30.300 0.006 0.000 0.860 479 R HN 0.219 nan 8.270 nan 0.000 0.433 480 N N -0.604 118.194 118.700 0.163 0.000 2.459 480 N HA -0.171 4.565 4.740 -0.008 0.000 0.181 480 N C 1.465 177.092 175.510 0.196 0.000 1.046 480 N CA 0.727 53.897 53.050 0.199 0.000 0.904 480 N CB -0.256 38.328 38.487 0.163 0.000 0.964 480 N HN 0.310 nan 8.380 nan 0.000 0.444 481 Y N 3.567 123.955 120.300 0.147 0.000 2.030 481 Y HA -0.258 4.287 4.550 -0.007 0.000 0.274 481 Y C 2.304 178.330 175.900 0.211 0.000 1.153 481 Y CA 1.804 59.992 58.100 0.148 0.000 1.115 481 Y CB -0.198 38.339 38.460 0.128 0.000 0.969 481 Y HN -0.072 nan 8.280 nan 0.000 0.488 482 R N -0.689 119.878 120.500 0.112 0.000 2.097 482 R HA -0.270 4.066 4.340 -0.008 0.000 0.236 482 R C 2.151 178.605 176.300 0.256 0.000 1.135 482 R CA 1.919 58.158 56.100 0.231 0.000 0.934 482 R CB -2.065 28.536 30.300 0.501 0.000 0.846 482 R HN 0.489 nan 8.270 nan 0.000 0.431 483 Y N 1.869 122.250 120.300 0.135 0.000 2.228 483 Y HA -0.268 4.277 4.550 -0.008 0.000 0.285 483 Y C 2.349 178.263 175.900 0.024 0.000 1.178 483 Y CA 0.778 58.948 58.100 0.116 0.000 1.202 483 Y CB -0.732 37.800 38.460 0.120 0.000 0.974 483 Y HN 0.196 nan 8.280 nan 0.000 0.527 484 A N -0.265 122.494 122.820 -0.102 0.000 1.821 484 A HA -0.118 4.197 4.320 -0.008 0.000 0.215 484 A C 2.689 180.020 177.584 -0.422 0.000 1.216 484 A CA 1.993 53.870 52.037 -0.266 0.000 0.615 484 A CB -1.663 17.198 19.000 -0.233 0.000 0.862 484 A HN 0.491 nan 8.150 nan 0.000 0.450 485 G N -1.151 107.356 108.800 -0.488 0.000 2.550 485 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.222 485 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.222 485 G C 1.473 175.608 174.900 -1.275 0.000 1.113 485 G CA 1.217 45.889 45.100 -0.714 0.000 0.748 485 G HN 0.780 nan 8.290 nan 0.000 0.585 486 W N 1.595 122.113 121.300 -1.304 0.000 2.392 486 W HA 0.004 4.659 4.660 -0.008 0.000 0.279 486 W C 1.755 177.808 176.519 -0.777 0.000 1.225 486 W CA 1.363 58.005 57.345 -1.171 0.000 1.233 486 W CB -0.054 28.849 29.460 -0.929 0.000 1.122 486 W HN 0.249 nan 8.180 nan 0.000 0.561 487 K N 0.466 120.353 120.400 -0.856 0.000 2.211 487 K HA -0.090 4.225 4.320 -0.008 0.000 0.201 487 K C 2.080 178.243 176.600 -0.729 0.000 1.052 487 K CA 0.470 56.254 56.287 -0.838 0.000 0.973 487 K CB -0.344 31.829 32.500 -0.544 0.000 0.766 487 K HN -0.018 nan 8.250 nan 0.000 0.466 488 K N 1.528 121.528 120.400 -0.666 0.000 2.077 488 K HA -0.244 4.071 4.320 -0.008 0.000 0.213 488 K C 2.064 178.237 176.600 -0.712 0.000 1.051 488 K CA 1.705 57.649 56.287 -0.573 0.000 0.929 488 K CB -0.138 32.055 32.500 -0.511 0.000 0.715 488 K HN 0.139 nan 8.250 nan 0.000 0.451 489 A N 0.671 122.912 122.820 -0.965 0.000 1.824 489 A HA -0.144 4.171 4.320 -0.008 0.000 0.215 489 A C 2.221 179.206 177.584 -0.998 0.000 1.209 489 A CA 2.020 53.311 52.037 -1.243 0.000 0.614 489 A CB -1.069 17.235 19.000 -1.159 0.000 0.852 489 A HN 0.143 nan 8.150 nan 0.000 0.447 490 V N 0.976 120.296 119.914 -0.989 0.000 2.280 490 V HA -0.462 3.653 4.120 -0.008 0.000 0.258 490 V C 2.419 178.176 176.094 -0.562 0.000 1.081 490 V CA 2.845 64.646 62.300 -0.831 0.000 1.070 490 V CB -1.309 29.898 31.823 -1.028 0.000 0.666 490 V HN 0.647 nan 8.190 nan 0.000 0.450 491 K N -0.028 120.074 120.400 -0.497 0.000 2.001 491 K HA -0.262 4.053 4.320 -0.008 0.000 0.214 491 K C 2.295 178.760 176.600 -0.225 0.000 1.050 491 K CA 2.060 58.163 56.287 -0.307 0.000 0.934 491 K CB -0.412 31.940 32.500 -0.246 0.000 0.718 491 K HN 0.287 nan 8.250 nan 0.000 0.443 492 R N 0.596 120.929 120.500 -0.278 0.000 2.159 492 R HA -0.100 4.236 4.340 -0.008 0.000 0.237 492 R C 2.207 178.574 176.300 0.111 0.000 1.131 492 R CA 1.414 57.468 56.100 -0.077 0.000 0.982 492 R CB -0.573 29.669 30.300 -0.097 0.000 0.868 492 R HN 0.360 nan 8.270 nan 0.000 0.453 493 A N 0.949 123.772 122.820 0.005 0.000 1.897 493 A HA 0.030 4.345 4.320 -0.008 0.000 0.215 493 A C 0.896 178.529 177.584 0.082 0.000 1.181 493 A CA 0.579 52.672 52.037 0.093 0.000 0.620 493 A CB -0.346 18.648 19.000 -0.010 0.000 0.821 493 A HN 0.199 nan 8.150 nan 0.000 0.443 494 M N -1.477 118.103 119.600 -0.033 0.000 2.250 494 M HA 0.360 4.836 4.480 -0.008 0.000 0.337 494 M C 0.695 177.068 176.300 0.122 0.000 1.161 494 M CA 0.733 56.044 55.300 0.017 0.000 1.088 494 M CB -0.562 32.018 32.600 -0.032 0.000 1.639 494 M HN 1.061 nan 8.290 nan 0.000 0.447 495 A N 2.182 125.113 122.820 0.186 0.000 2.815 495 A HA -0.133 4.182 4.320 -0.008 0.000 0.292 495 A C 0.520 178.207 177.584 0.172 0.000 1.457 495 A CA 0.937 53.093 52.037 0.199 0.000 0.735 495 A CB -2.282 16.782 19.000 0.108 0.000 1.056 495 A HN 1.132 nan 8.150 nan 0.000 0.474 496 W N 0.159 121.527 121.300 0.113 0.000 2.539 496 W HA 0.166 4.822 4.660 -0.008 0.000 0.299 496 W C 0.700 177.269 176.519 0.083 0.000 1.165 496 W CA 1.163 58.551 57.345 0.073 0.000 1.400 496 W CB -0.085 29.404 29.460 0.048 0.000 1.123 496 W HN 0.633 nan 8.180 nan 0.000 0.533 497 E N 2.951 123.244 120.200 0.154 0.000 2.493 497 E HA -0.082 4.263 4.350 -0.008 0.000 0.255 497 E C -0.203 176.356 176.600 -0.068 0.000 0.999 497 E CA 0.494 56.948 56.400 0.091 0.000 0.934 497 E CB 0.303 30.177 29.700 0.288 0.000 0.940 497 E HN -0.104 nan 8.360 nan 0.000 0.473 498 E N 3.352 123.458 120.200 -0.156 0.000 2.414 498 E HA -0.032 4.314 4.350 -0.008 0.000 0.263 498 E C 0.107 176.642 176.600 -0.109 0.000 1.000 498 E CA 0.237 56.549 56.400 -0.147 0.000 0.914 498 E CB 0.297 29.916 29.700 -0.136 0.000 0.948 498 E HN 0.531 nan 8.360 nan 0.000 0.444 499 H N 0.000 118.957 119.070 -0.188 0.000 2.539 499 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 499 H CA 0.000 55.938 56.048 -0.182 0.000 1.023 499 H CB 0.000 29.599 29.762 -0.271 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496