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 2j1n_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEVYNKDGNK LDLYGKVDGL HYFSDNKDVD GDQTYMRLGF KGETQVTDQL DATA SEQUENCE TGYGQWEYQI QGNSAENENN SWTRVAFAGL KFQDVGSFDY GRNYGVVYDV DATA SEQUENCE TSWTDVLPEF GGDTYGSDNF MQQRGNGFAT YRNTDFFGLV DGLNFAVQYQ DATA SEQUENCE GKNGNPSGEG FTSGVTNNGR DALRQNGDGV GGSITYDYEG FGIGGAISSS DATA SEQUENCE KRTDAQNTAA YIGNGDRAET YTGGLKYDAN NIYLAAQYTQ TYNATRVGSL DATA SEQUENCE GWANKAQNFE AVAQYQFDFG LRPSLAYLQS KGKNLGRGYD DEDILKYVDV DATA SEQUENCE GATYYFNKNM STYVDYKINL LDDNQFTRDA GINTDNIVAL GLVYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.709 177.584 0.209 0.000 1.274 1 A CA 0.000 52.187 52.037 0.251 0.000 0.836 1 A CB 0.000 19.195 19.000 0.326 0.000 0.831 2 E N 1.867 122.154 120.200 0.145 0.000 2.159 2 E HA 0.307 4.656 4.350 -0.002 0.000 0.272 2 E C 0.916 177.590 176.600 0.124 0.000 1.138 2 E CA 0.300 56.778 56.400 0.129 0.000 0.915 2 E CB 0.583 30.334 29.700 0.085 0.000 1.028 2 E HN 1.069 nan 8.360 nan 0.000 0.423 3 V N 2.921 122.927 119.914 0.153 0.000 3.621 3 V HA 0.287 4.406 4.120 -0.002 0.000 0.285 3 V C -0.310 175.905 176.094 0.202 0.000 1.346 3 V CA -0.173 62.214 62.300 0.145 0.000 1.104 3 V CB -0.500 31.404 31.823 0.135 0.000 0.913 3 V HN 0.586 nan 8.190 nan 0.000 0.432 4 Y N 1.146 121.467 120.300 0.035 0.000 2.442 4 Y HA 0.688 5.247 4.550 0.015 0.000 0.330 4 Y C -1.310 174.604 175.900 0.024 0.000 1.100 4 Y CA -1.020 57.091 58.100 0.019 0.000 1.034 4 Y CB 1.750 40.213 38.460 0.005 0.000 1.285 4 Y HN 0.160 nan 8.280 nan 0.000 0.440 5 N N 5.637 124.070 118.700 -0.444 0.000 2.699 5 N HA 0.276 5.015 4.740 -0.002 0.000 0.271 5 N C -2.200 173.054 175.510 -0.426 0.000 1.216 5 N CA -0.378 52.493 53.050 -0.299 0.000 0.844 5 N CB 1.270 39.687 38.487 -0.116 0.000 1.462 5 N HN 0.786 nan 8.380 nan 0.000 0.555 6 K N 2.425 122.558 120.400 -0.445 0.000 2.570 6 K HA 0.213 4.532 4.320 -0.002 0.000 0.256 6 K C -1.274 175.249 176.600 -0.127 0.000 0.939 6 K CA -0.303 55.780 56.287 -0.340 0.000 0.833 6 K CB 0.757 32.916 32.500 -0.569 0.000 1.318 6 K HN 0.338 nan 8.250 nan 0.000 0.433 7 D N 2.768 123.132 120.400 -0.061 0.000 2.708 7 D HA -0.192 4.446 4.640 -0.002 0.000 0.236 7 D C 0.687 176.998 176.300 0.019 0.000 1.146 7 D CA 2.152 56.149 54.000 -0.005 0.000 0.662 7 D CB -1.164 39.650 40.800 0.023 0.000 1.059 7 D HN 1.090 nan 8.370 nan 0.000 0.428 8 G N -0.274 108.531 108.800 0.008 0.000 2.225 8 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.254 8 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.254 8 G C 0.167 175.100 174.900 0.054 0.000 0.988 8 G CA 0.389 45.506 45.100 0.027 0.000 0.625 8 G HN 0.656 nan 8.290 nan 0.000 0.527 9 N N -0.003 118.746 118.700 0.082 0.000 2.405 9 N HA 0.582 5.321 4.740 -0.002 0.000 0.299 9 N C -0.974 174.631 175.510 0.158 0.000 1.075 9 N CA -0.445 52.690 53.050 0.141 0.000 0.884 9 N CB 1.160 39.767 38.487 0.201 0.000 1.194 9 N HN 0.223 nan 8.380 nan 0.000 0.491 10 K N 2.777 123.277 120.400 0.168 0.000 2.427 10 K HA 0.458 4.777 4.320 -0.002 0.000 0.252 10 K C -1.795 174.921 176.600 0.193 0.000 0.931 10 K CA -0.664 55.715 56.287 0.155 0.000 0.793 10 K CB 1.508 34.066 32.500 0.096 0.000 1.211 10 K HN 0.362 nan 8.250 nan 0.000 0.426 11 L N 3.084 124.438 121.223 0.219 0.000 2.409 11 L HA 0.444 4.783 4.340 -0.002 0.000 0.272 11 L C -1.681 175.310 176.870 0.201 0.000 0.980 11 L CA -0.312 54.642 54.840 0.189 0.000 0.826 11 L CB 1.832 43.963 42.059 0.121 0.000 1.268 11 L HN 0.621 nan 8.230 nan 0.000 0.407 12 D N 4.058 124.601 120.400 0.239 0.000 2.349 12 D HA 0.390 5.029 4.640 -0.002 0.000 0.232 12 D C -1.395 175.125 176.300 0.368 0.000 1.071 12 D CA -0.215 53.946 54.000 0.268 0.000 0.832 12 D CB 1.350 42.289 40.800 0.232 0.000 1.086 12 D HN 0.451 nan 8.370 nan 0.000 0.504 13 L N 6.244 127.674 121.223 0.344 0.000 2.265 13 L HA 0.486 4.825 4.340 -0.002 0.000 0.289 13 L C -1.489 175.631 176.870 0.416 0.000 1.033 13 L CA -0.579 54.480 54.840 0.365 0.000 0.814 13 L CB 0.324 42.578 42.059 0.325 0.000 1.203 13 L HN 0.408 nan 8.230 nan 0.000 0.423 14 Y N 3.040 123.410 120.300 0.116 0.000 2.602 14 Y HA 1.030 5.576 4.550 -0.007 0.000 0.342 14 Y C -0.036 175.491 175.900 -0.621 0.000 1.029 14 Y CA -0.708 57.230 58.100 -0.271 0.000 1.080 14 Y CB 1.630 39.989 38.460 -0.169 0.000 1.284 14 Y HN 0.781 nan 8.280 nan 0.000 0.485 15 G N 0.884 109.045 108.800 -1.065 0.000 2.349 15 G HA2 0.530 4.489 3.960 -0.002 0.000 0.294 15 G HA3 0.530 4.489 3.960 -0.002 0.000 0.294 15 G C -2.262 172.296 174.900 -0.571 0.000 1.380 15 G CA -0.982 43.658 45.100 -0.767 0.000 0.811 15 G HN 1.090 nan 8.290 nan 0.000 0.519 16 K N -1.703 118.575 120.400 -0.203 0.000 2.587 16 K HA 0.708 5.027 4.320 -0.002 0.000 0.276 16 K C -1.834 174.756 176.600 -0.017 0.000 0.956 16 K CA -0.980 55.266 56.287 -0.070 0.000 0.857 16 K CB 2.109 34.560 32.500 -0.082 0.000 1.431 16 K HN 0.592 nan 8.250 nan 0.000 0.420 17 V N 1.666 121.604 119.914 0.040 0.000 2.409 17 V HA 0.312 4.431 4.120 -0.002 0.000 0.291 17 V C -1.162 174.858 176.094 -0.124 0.000 1.020 17 V CA -0.477 61.798 62.300 -0.042 0.000 0.848 17 V CB 1.461 33.317 31.823 0.056 0.000 0.990 17 V HN 0.856 nan 8.190 nan 0.000 0.430 18 D N 4.124 124.318 120.400 -0.344 0.000 2.460 18 D HA 0.355 4.994 4.640 -0.002 0.000 0.232 18 D C 0.467 176.628 176.300 -0.233 0.000 1.079 18 D CA -0.203 53.598 54.000 -0.331 0.000 0.864 18 D CB 1.622 42.045 40.800 -0.628 0.000 1.048 18 D HN 0.670 nan 8.370 nan 0.000 0.523 19 G N 3.169 111.898 108.800 -0.119 0.000 2.389 19 G HA2 0.409 4.368 3.960 -0.002 0.000 0.287 19 G HA3 0.409 4.368 3.960 -0.002 0.000 0.287 19 G C -0.557 174.306 174.900 -0.061 0.000 1.126 19 G CA -0.096 44.962 45.100 -0.071 0.000 1.073 19 G HN 0.423 nan 8.290 nan 0.000 0.429 20 L N 2.425 123.637 121.223 -0.019 0.000 2.436 20 L HA 0.705 5.044 4.340 -0.002 0.000 0.268 20 L C -1.159 175.744 176.870 0.056 0.000 0.974 20 L CA -1.123 53.734 54.840 0.029 0.000 0.826 20 L CB 2.340 44.450 42.059 0.086 0.000 1.291 20 L HN 0.617 nan 8.230 nan 0.000 0.406 21 H N 3.072 122.142 119.070 -0.000 0.000 2.667 21 H HA 0.626 5.181 4.556 -0.002 0.000 0.353 21 H C -1.698 173.651 175.328 0.035 0.000 1.072 21 H CA -0.355 55.632 56.048 -0.102 0.000 1.214 21 H CB 1.246 30.862 29.762 -0.243 0.000 1.600 21 H HN 0.498 nan 8.280 nan 0.000 0.527 22 Y N 4.141 124.148 120.300 -0.488 0.000 2.360 22 Y HA 0.304 4.853 4.550 -0.002 0.000 0.337 22 Y C -0.821 174.859 175.900 -0.368 0.000 1.039 22 Y CA -1.224 56.751 58.100 -0.209 0.000 1.109 22 Y CB 0.673 39.088 38.460 -0.075 0.000 1.201 22 Y HN 0.514 nan 8.280 nan 0.000 0.458 23 F N 1.669 121.789 119.950 0.283 0.000 2.402 23 F HA 0.545 5.071 4.527 -0.002 0.000 0.355 23 F C 0.310 176.193 175.800 0.138 0.000 1.123 23 F CA -0.424 57.701 58.000 0.208 0.000 1.021 23 F CB 1.726 40.832 39.000 0.177 0.000 1.160 23 F HN 0.284 nan 8.300 nan 0.000 0.451 24 S N 1.511 117.357 115.700 0.243 0.000 2.537 24 S HA 0.268 4.737 4.470 -0.002 0.000 0.270 24 S C 0.051 174.719 174.600 0.113 0.000 1.142 24 S CA -0.743 57.548 58.200 0.153 0.000 0.870 24 S CB 1.228 64.490 63.200 0.104 0.000 1.112 24 S HN 0.563 nan 8.310 nan 0.000 0.466 25 D N 1.692 122.143 120.400 0.084 0.000 2.264 25 D HA -0.020 4.619 4.640 -0.002 0.000 0.208 25 D C 0.488 176.813 176.300 0.041 0.000 0.966 25 D CA 0.849 54.885 54.000 0.061 0.000 0.864 25 D CB -0.175 40.654 40.800 0.048 0.000 0.933 25 D HN 0.462 nan 8.370 nan 0.000 0.499 26 N N 1.604 120.323 118.700 0.032 0.000 2.402 26 N HA -0.046 4.693 4.740 -0.002 0.000 0.259 26 N C 0.780 176.305 175.510 0.025 0.000 1.167 26 N CA -0.047 53.013 53.050 0.016 0.000 0.949 26 N CB 0.571 39.057 38.487 -0.002 0.000 1.212 26 N HN -0.242 nan 8.380 nan 0.000 0.493 27 K N 1.887 122.297 120.400 0.018 0.000 2.365 27 K HA -0.033 4.286 4.320 -0.002 0.000 0.199 27 K C 0.425 177.026 176.600 0.001 0.000 1.045 27 K CA 0.593 56.888 56.287 0.014 0.000 0.962 27 K CB 0.231 32.739 32.500 0.012 0.000 0.759 27 K HN 0.554 nan 8.250 nan 0.000 0.469 28 D N 0.320 120.717 120.400 -0.004 0.000 2.310 28 D HA -0.099 4.540 4.640 -0.002 0.000 0.212 28 D C 1.679 177.975 176.300 -0.007 0.000 0.965 28 D CA 0.965 54.957 54.000 -0.014 0.000 0.879 28 D CB 0.333 41.120 40.800 -0.022 0.000 0.921 28 D HN 0.186 nan 8.370 nan 0.000 0.510 29 V N -2.117 117.811 119.914 0.024 0.000 3.612 29 V HA 0.145 4.264 4.120 -0.002 0.000 0.268 29 V C 0.475 176.626 176.094 0.096 0.000 1.365 29 V CA -0.356 61.993 62.300 0.082 0.000 1.044 29 V CB 0.154 32.078 31.823 0.169 0.000 0.820 29 V HN -0.253 nan 8.190 nan 0.000 0.444 30 D N 1.155 121.587 120.400 0.052 0.000 2.443 30 D HA 0.465 5.104 4.640 -0.002 0.000 0.239 30 D C 0.637 176.854 176.300 -0.138 0.000 1.136 30 D CA 2.492 56.495 54.000 0.005 0.000 0.879 30 D CB 0.761 41.576 40.800 0.025 0.000 1.195 30 D HN 0.878 nan 8.370 nan 0.000 0.443 31 G N 2.841 111.428 108.800 -0.355 0.000 2.342 31 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.220 31 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.220 31 G C -0.941 173.461 174.900 -0.830 0.000 1.243 31 G CA -0.339 44.431 45.100 -0.550 0.000 1.083 31 G HN 0.717 nan 8.290 nan 0.000 0.500 32 D N 0.455 120.594 120.400 -0.435 0.000 2.383 32 D HA 0.498 5.137 4.640 -0.002 0.000 0.252 32 D C 0.969 177.123 176.300 -0.245 0.000 1.166 32 D CA 0.298 54.151 54.000 -0.244 0.000 0.879 32 D CB 0.743 41.509 40.800 -0.057 0.000 1.164 32 D HN 0.346 nan 8.370 nan 0.000 0.462 33 Q N 2.332 121.992 119.800 -0.232 0.000 2.112 33 Q HA 0.104 4.443 4.340 -0.002 0.000 0.222 33 Q C -0.231 175.761 176.000 -0.012 0.000 0.798 33 Q CA -0.184 55.484 55.803 -0.225 0.000 1.060 33 Q CB 0.637 29.057 28.738 -0.530 0.000 1.184 33 Q HN 0.478 nan 8.270 nan 0.000 0.475 34 T N 2.695 117.245 114.554 -0.006 0.000 2.933 34 T HA 0.085 4.434 4.350 -0.002 0.000 0.306 34 T C -0.184 174.573 174.700 0.094 0.000 1.045 34 T CA 0.797 62.905 62.100 0.013 0.000 1.143 34 T CB -0.188 68.669 68.868 -0.017 0.000 1.003 34 T HN 0.239 nan 8.240 nan 0.000 0.540 35 Y N 0.747 121.018 120.300 -0.048 0.000 2.670 35 Y HA 0.726 5.274 4.550 -0.002 0.000 0.334 35 Y C -1.017 174.848 175.900 -0.058 0.000 1.185 35 Y CA -2.017 56.038 58.100 -0.076 0.000 1.053 35 Y CB 1.286 39.687 38.460 -0.099 0.000 1.298 35 Y HN 0.629 nan 8.280 nan 0.000 0.459 36 M N 0.881 120.502 119.600 0.034 0.000 2.593 36 M HA 0.776 5.255 4.480 -0.002 0.000 0.290 36 M C -1.851 174.472 176.300 0.038 0.000 1.244 36 M CA -0.783 54.494 55.300 -0.037 0.000 0.857 36 M CB 2.877 35.466 32.600 -0.018 0.000 1.738 36 M HN 0.701 nan 8.290 nan 0.000 0.461 37 R N 1.037 121.534 120.500 -0.004 0.000 2.750 37 R HA 0.901 5.240 4.340 -0.002 0.000 0.281 37 R C -1.949 174.272 176.300 -0.131 0.000 0.972 37 R CA -1.013 55.044 56.100 -0.071 0.000 0.912 37 R CB 2.390 32.684 30.300 -0.011 0.000 1.187 37 R HN 0.782 nan 8.270 nan 0.000 0.464 38 L N 0.287 121.381 121.223 -0.216 0.000 2.445 38 L HA 0.836 5.175 4.340 -0.002 0.000 0.262 38 L C -0.962 175.594 176.870 -0.523 0.000 0.974 38 L CA -0.032 54.654 54.840 -0.256 0.000 0.822 38 L CB 2.452 44.506 42.059 -0.009 0.000 1.339 38 L HN 0.766 nan 8.230 nan 0.000 0.409 39 G N 2.229 110.577 108.800 -0.753 0.000 2.608 39 G HA2 0.640 4.599 3.960 -0.002 0.000 0.291 39 G HA3 0.640 4.599 3.960 -0.002 0.000 0.291 39 G C -1.950 172.653 174.900 -0.493 0.000 1.425 39 G CA -0.365 44.230 45.100 -0.843 0.000 0.787 39 G HN 0.814 nan 8.290 nan 0.000 0.484 40 F N -1.171 118.762 119.950 -0.028 0.000 2.599 40 F HA 0.873 5.397 4.527 -0.005 0.000 0.311 40 F C -0.768 175.213 175.800 0.302 0.000 1.076 40 F CA -1.323 56.782 58.000 0.175 0.000 0.937 40 F CB 2.207 41.303 39.000 0.160 0.000 1.282 40 F HN 0.314 nan 8.300 nan 0.000 0.460 41 K N 1.919 122.672 120.400 0.588 0.000 2.426 41 K HA 0.669 4.988 4.320 -0.002 0.000 0.254 41 K C -0.758 176.063 176.600 0.368 0.000 0.936 41 K CA -1.034 55.492 56.287 0.398 0.000 0.801 41 K CB 2.344 34.988 32.500 0.239 0.000 1.139 41 K HN 1.031 nan 8.250 nan 0.000 0.424 42 G N 1.606 110.612 108.800 0.344 0.000 2.524 42 G HA2 0.482 4.441 3.960 -0.002 0.000 0.310 42 G HA3 0.482 4.441 3.960 -0.002 0.000 0.310 42 G C -1.456 173.582 174.900 0.230 0.000 1.279 42 G CA -0.302 44.944 45.100 0.244 0.000 0.974 42 G HN 0.570 nan 8.290 nan 0.000 0.484 43 E N -0.107 120.204 120.200 0.186 0.000 2.308 43 E HA 0.561 4.910 4.350 -0.002 0.000 0.275 43 E C -1.543 175.143 176.600 0.144 0.000 0.890 43 E CA -0.652 55.861 56.400 0.187 0.000 0.754 43 E CB 2.525 32.317 29.700 0.153 0.000 1.207 43 E HN 0.425 nan 8.360 nan 0.000 0.426 44 T N 2.549 117.187 114.554 0.140 0.000 2.848 44 T HA 0.177 4.526 4.350 -0.002 0.000 0.285 44 T C -1.108 173.649 174.700 0.094 0.000 0.995 44 T CA -0.556 61.608 62.100 0.106 0.000 0.970 44 T CB 1.431 70.356 68.868 0.095 0.000 0.976 44 T HN 0.491 nan 8.240 nan 0.000 0.441 45 Q N 4.733 124.574 119.800 0.069 0.000 2.307 45 Q HA 0.308 4.647 4.340 -0.002 0.000 0.259 45 Q C 0.274 176.304 176.000 0.049 0.000 0.998 45 Q CA -0.422 55.411 55.803 0.051 0.000 0.923 45 Q CB 0.959 29.715 28.738 0.031 0.000 1.196 45 Q HN 0.675 nan 8.270 nan 0.000 0.416 46 V N 3.094 123.039 119.914 0.053 0.000 2.341 46 V HA -0.005 4.114 4.120 -0.002 0.000 0.240 46 V C 1.166 177.283 176.094 0.038 0.000 1.035 46 V CA 1.754 64.086 62.300 0.053 0.000 1.033 46 V CB 0.128 31.993 31.823 0.071 0.000 0.678 46 V HN 0.950 nan 8.190 nan 0.000 0.464 47 T N -3.933 110.634 114.554 0.022 0.000 2.742 47 T HA 0.322 4.670 4.350 -0.002 0.000 0.282 47 T C 0.340 175.020 174.700 -0.033 0.000 1.025 47 T CA -0.354 61.748 62.100 0.002 0.000 1.020 47 T CB 1.572 70.446 68.868 0.010 0.000 1.317 47 T HN 0.013 nan 8.240 nan 0.000 0.538 48 D N 0.048 120.422 120.400 -0.042 0.000 2.263 48 D HA -0.022 4.617 4.640 -0.002 0.000 0.208 48 D C 1.796 178.020 176.300 -0.128 0.000 0.971 48 D CA 1.337 55.300 54.000 -0.061 0.000 0.867 48 D CB -0.013 40.762 40.800 -0.042 0.000 0.929 48 D HN 0.510 nan 8.370 nan 0.000 0.492 49 Q N -0.807 118.859 119.800 -0.223 0.000 2.373 49 Q HA 0.215 4.554 4.340 -0.002 0.000 0.210 49 Q C 0.080 175.761 176.000 -0.531 0.000 0.913 49 Q CA 0.025 55.532 55.803 -0.492 0.000 0.911 49 Q CB 0.695 28.917 28.738 -0.860 0.000 1.040 49 Q HN 0.122 nan 8.270 nan 0.000 0.521 50 L N 1.231 122.296 121.223 -0.262 0.000 2.313 50 L HA 0.556 4.894 4.340 -0.002 0.000 0.283 50 L C -0.846 176.045 176.870 0.034 0.000 1.013 50 L CA -0.241 54.565 54.840 -0.057 0.000 0.816 50 L CB 1.680 43.803 42.059 0.106 0.000 1.236 50 L HN 0.093 nan 8.230 nan 0.000 0.419 51 T N 1.428 116.040 114.554 0.097 0.000 2.841 51 T HA 0.853 5.201 4.350 -0.002 0.000 0.283 51 T C 0.012 174.847 174.700 0.226 0.000 1.000 51 T CA -0.440 61.745 62.100 0.143 0.000 0.977 51 T CB 1.550 70.499 68.868 0.136 0.000 0.979 51 T HN 0.830 nan 8.240 nan 0.000 0.446 52 G N 1.611 110.528 108.800 0.194 0.000 2.410 52 G HA2 0.688 4.647 3.960 -0.002 0.000 0.330 52 G HA3 0.688 4.647 3.960 -0.002 0.000 0.330 52 G C -1.360 173.697 174.900 0.262 0.000 1.142 52 G CA -1.076 44.123 45.100 0.164 0.000 0.902 52 G HN 0.994 nan 8.290 nan 0.000 0.491 53 Y N -1.491 118.892 120.300 0.137 0.000 2.638 53 Y HA 0.799 5.347 4.550 -0.002 0.000 0.335 53 Y C -0.100 175.884 175.900 0.139 0.000 1.155 53 Y CA -1.415 56.767 58.100 0.137 0.000 1.046 53 Y CB 1.278 39.825 38.460 0.145 0.000 1.303 53 Y HN 0.903 nan 8.280 nan 0.000 0.460 54 G N 0.775 109.743 108.800 0.280 0.000 2.659 54 G HA2 0.556 4.515 3.960 -0.002 0.000 0.296 54 G HA3 0.556 4.515 3.960 -0.002 0.000 0.296 54 G C -2.407 172.541 174.900 0.079 0.000 1.369 54 G CA -0.997 44.187 45.100 0.140 0.000 0.937 54 G HN 0.856 nan 8.290 nan 0.000 0.485 55 Q N -0.221 119.380 119.800 -0.330 0.000 2.340 55 Q HA 0.567 4.906 4.340 -0.002 0.000 0.276 55 Q C -2.283 173.418 176.000 -0.499 0.000 1.048 55 Q CA -0.950 54.593 55.803 -0.434 0.000 0.832 55 Q CB 2.897 31.293 28.738 -0.570 0.000 1.373 55 Q HN 0.646 nan 8.270 nan 0.000 0.409 56 W N 2.949 123.760 121.300 -0.814 0.000 3.129 56 W HA 0.568 5.224 4.660 -0.006 0.000 0.333 56 W C -1.840 174.394 176.519 -0.476 0.000 1.141 56 W CA -0.252 56.683 57.345 -0.683 0.000 1.224 56 W CB 1.701 30.573 29.460 -0.980 0.000 1.393 56 W HN 0.701 nan 8.180 nan 0.000 0.499 57 E N 4.240 123.899 120.200 -0.901 0.000 2.308 57 E HA 0.385 4.734 4.350 -0.002 0.000 0.275 57 E C -2.325 173.743 176.600 -0.886 0.000 0.890 57 E CA -0.834 55.097 56.400 -0.782 0.000 0.754 57 E CB 2.279 31.841 29.700 -0.230 0.000 1.207 57 E HN 0.437 nan 8.360 nan 0.000 0.426 58 Y N 1.924 121.631 120.300 -0.988 0.000 2.504 58 Y HA 0.315 4.863 4.550 -0.003 0.000 0.344 58 Y C -1.386 174.175 175.900 -0.564 0.000 1.023 58 Y CA -0.562 57.056 58.100 -0.804 0.000 1.020 58 Y CB 2.139 40.042 38.460 -0.929 0.000 1.282 58 Y HN 0.552 nan 8.280 nan 0.000 0.454 59 Q N 5.322 124.529 119.800 -0.988 0.000 2.337 59 Q HA 0.719 5.057 4.340 -0.002 0.000 0.266 59 Q C -1.892 173.455 176.000 -1.089 0.000 1.023 59 Q CA -0.638 54.602 55.803 -0.938 0.000 0.829 59 Q CB 1.381 29.449 28.738 -1.117 0.000 1.306 59 Q HN 0.734 nan 8.270 nan 0.000 0.449 60 I N 3.779 124.010 120.570 -0.565 0.000 2.439 60 I HA 0.234 4.403 4.170 -0.002 0.000 0.285 60 I C -0.395 175.582 176.117 -0.234 0.000 1.021 60 I CA -1.076 59.993 61.300 -0.385 0.000 1.091 60 I CB 1.757 39.682 38.000 -0.126 0.000 1.242 60 I HN 0.522 nan 8.210 nan 0.000 0.439 61 Q N 3.985 123.645 119.800 -0.234 0.000 2.337 61 Q HA 0.157 4.495 4.340 -0.002 0.000 0.270 61 Q C 0.902 176.888 176.000 -0.023 0.000 1.002 61 Q CA 0.167 55.927 55.803 -0.072 0.000 0.888 61 Q CB 1.327 30.050 28.738 -0.026 0.000 1.222 61 Q HN 0.925 nan 8.270 nan 0.000 0.400 62 G N 1.816 110.623 108.800 0.011 0.000 3.575 62 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.273 62 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.273 62 G C 0.443 175.342 174.900 -0.002 0.000 1.053 62 G CA -0.266 44.835 45.100 0.001 0.000 0.803 62 G HN 0.598 nan 8.290 nan 0.000 0.528 63 N N 0.285 118.983 118.700 -0.003 0.000 2.204 63 N HA 0.062 4.801 4.740 -0.002 0.000 0.219 63 N C 0.521 176.022 175.510 -0.015 0.000 1.151 63 N CA 0.039 53.080 53.050 -0.016 0.000 0.867 63 N CB 0.314 38.779 38.487 -0.037 0.000 1.043 63 N HN 0.166 nan 8.380 nan 0.000 0.516 64 S N -0.679 115.017 115.700 -0.006 0.000 2.664 64 S HA 0.837 5.306 4.470 -0.002 0.000 0.304 64 S C 0.127 174.727 174.600 -0.000 0.000 1.099 64 S CA -0.641 57.558 58.200 -0.003 0.000 1.003 64 S CB 1.891 65.093 63.200 0.004 0.000 1.092 64 S HN 0.356 nan 8.310 nan 0.000 0.525 65 A N 0.771 123.591 122.820 0.001 0.000 2.346 65 A HA 0.370 4.689 4.320 -0.002 0.000 0.252 65 A C 0.878 178.465 177.584 0.006 0.000 1.089 65 A CA -0.396 51.643 52.037 0.003 0.000 0.797 65 A CB -0.333 18.669 19.000 0.002 0.000 1.047 65 A HN 0.986 nan 8.150 nan 0.000 0.494 66 E N 0.327 120.531 120.200 0.006 0.000 2.478 66 E HA -0.135 4.214 4.350 -0.002 0.000 0.198 66 E C 0.748 177.355 176.600 0.011 0.000 1.046 66 E CA 0.757 57.163 56.400 0.009 0.000 0.870 66 E CB -0.034 29.671 29.700 0.007 0.000 0.818 66 E HN 0.746 nan 8.360 nan 0.000 0.527 67 N N 1.239 119.945 118.700 0.010 0.000 2.398 67 N HA -0.091 4.648 4.740 -0.002 0.000 0.188 67 N C 0.030 175.549 175.510 0.014 0.000 1.122 67 N CA 0.320 53.377 53.050 0.011 0.000 0.866 67 N CB 0.084 38.576 38.487 0.009 0.000 0.970 67 N HN 0.307 nan 8.380 nan 0.000 0.462 68 E N -0.969 119.240 120.200 0.016 0.000 2.429 68 E HA 0.452 4.801 4.350 -0.002 0.000 0.276 68 E C -1.726 174.889 176.600 0.025 0.000 0.953 68 E CA -1.082 55.331 56.400 0.021 0.000 0.787 68 E CB 1.103 30.814 29.700 0.019 0.000 1.307 68 E HN -0.038 nan 8.360 nan 0.000 0.458 69 N N 0.874 119.595 118.700 0.034 0.000 2.480 69 N HA 0.289 5.028 4.740 -0.002 0.000 0.289 69 N C -1.866 173.674 175.510 0.050 0.000 1.073 69 N CA -0.568 52.505 53.050 0.039 0.000 0.885 69 N CB 1.269 39.787 38.487 0.052 0.000 1.421 69 N HN 0.460 nan 8.380 nan 0.000 0.503 70 N N 1.824 120.549 118.700 0.042 0.000 2.564 70 N HA 0.357 5.096 4.740 -0.002 0.000 0.248 70 N C -1.347 174.171 175.510 0.014 0.000 0.986 70 N CA -0.299 52.808 53.050 0.095 0.000 0.921 70 N CB 1.258 39.821 38.487 0.127 0.000 1.136 70 N HN 0.662 nan 8.380 nan 0.000 0.509 71 S N 0.546 116.260 115.700 0.022 0.000 2.579 71 S HA 0.839 5.308 4.470 -0.002 0.000 0.272 71 S C -1.486 173.030 174.600 -0.139 0.000 1.141 71 S CA -0.988 56.998 58.200 -0.357 0.000 0.843 71 S CB 1.787 64.756 63.200 -0.386 0.000 1.122 71 S HN 0.567 nan 8.310 nan 0.000 0.468 72 W N -1.047 119.869 121.300 -0.641 0.000 3.153 72 W HA 0.655 5.315 4.660 -0.000 0.000 0.316 72 W C -1.580 174.648 176.519 -0.486 0.000 1.255 72 W CA -0.904 56.197 57.345 -0.407 0.000 1.192 72 W CB 0.361 29.679 29.460 -0.237 0.000 1.400 72 W HN 0.553 nan 8.180 nan 0.000 0.568 73 T N 2.833 117.500 114.554 0.187 0.000 2.761 73 T HA 0.227 4.576 4.350 -0.002 0.000 0.296 73 T C 1.034 175.806 174.700 0.120 0.000 0.934 73 T CA -0.320 61.894 62.100 0.189 0.000 1.091 73 T CB 0.994 70.048 68.868 0.310 0.000 0.896 73 T HN 0.479 nan 8.240 nan 0.000 0.515 74 R N 1.976 122.467 120.500 -0.015 0.000 2.052 74 R HA 0.169 4.508 4.340 -0.002 0.000 0.226 74 R C 0.920 177.193 176.300 -0.045 0.000 1.145 74 R CA 0.681 56.782 56.100 0.001 0.000 0.952 74 R CB 0.101 30.388 30.300 -0.022 0.000 0.847 74 R HN 0.597 nan 8.270 nan 0.000 0.431 75 V N -3.816 116.071 119.914 -0.045 0.000 3.078 75 V HA 0.890 5.009 4.120 -0.002 0.000 0.311 75 V C -1.531 174.607 176.094 0.074 0.000 1.138 75 V CA -1.113 61.233 62.300 0.077 0.000 1.007 75 V CB 2.057 34.038 31.823 0.263 0.000 1.045 75 V HN 0.125 nan 8.190 nan 0.000 0.432 76 A N 3.879 126.819 122.820 0.200 0.000 2.538 76 A HA 0.826 5.145 4.320 -0.002 0.000 0.293 76 A C -1.123 176.586 177.584 0.208 0.000 1.065 76 A CA -0.285 51.853 52.037 0.169 0.000 0.936 76 A CB 0.457 19.628 19.000 0.284 0.000 1.481 76 A HN 2.190 nan 8.150 nan 0.000 0.394 77 F N -0.026 119.988 119.950 0.105 0.000 2.645 77 F HA 0.953 5.479 4.527 -0.001 0.000 0.310 77 F C -0.239 175.620 175.800 0.098 0.000 1.102 77 F CA -0.817 57.227 58.000 0.075 0.000 0.952 77 F CB 1.321 40.352 39.000 0.051 0.000 1.326 77 F HN 0.875 nan 8.300 nan 0.000 0.456 78 A N 0.736 123.712 122.820 0.261 0.000 2.413 78 A HA 1.023 5.342 4.320 -0.002 0.000 0.307 78 A C -0.488 177.079 177.584 -0.029 0.000 1.087 78 A CA -0.394 51.694 52.037 0.085 0.000 0.750 78 A CB 1.393 20.438 19.000 0.074 0.000 1.296 78 A HN 1.906 nan 8.150 nan 0.000 0.423 79 G N -0.681 107.837 108.800 -0.469 0.000 2.600 79 G HA2 0.596 4.555 3.960 -0.002 0.000 0.293 79 G HA3 0.596 4.555 3.960 -0.002 0.000 0.293 79 G C -1.938 172.568 174.900 -0.657 0.000 1.408 79 G CA -0.592 44.134 45.100 -0.623 0.000 0.782 79 G HN 0.816 nan 8.290 nan 0.000 0.482 80 L N -0.032 121.115 121.223 -0.127 0.000 2.422 80 L HA 0.688 5.027 4.340 -0.002 0.000 0.264 80 L C -0.461 176.636 176.870 0.380 0.000 0.984 80 L CA -0.834 54.100 54.840 0.156 0.000 0.819 80 L CB 2.801 44.974 42.059 0.191 0.000 1.330 80 L HN 0.526 nan 8.230 nan 0.000 0.410 81 K N 2.300 122.935 120.400 0.391 0.000 2.471 81 K HA 0.484 4.803 4.320 -0.002 0.000 0.252 81 K C -1.989 174.770 176.600 0.266 0.000 0.938 81 K CA -0.464 56.016 56.287 0.322 0.000 0.796 81 K CB 1.907 34.559 32.500 0.253 0.000 1.161 81 K HN 0.442 nan 8.250 nan 0.000 0.425 82 F N 4.048 124.076 119.950 0.129 0.000 2.426 82 F HA 0.216 4.744 4.527 0.001 0.000 0.348 82 F C 0.189 176.040 175.800 0.084 0.000 1.124 82 F CA -0.541 57.523 58.000 0.106 0.000 1.008 82 F CB 1.536 40.605 39.000 0.115 0.000 1.139 82 F HN 0.533 nan 8.300 nan 0.000 0.452 83 Q N 5.545 125.253 119.800 -0.153 0.000 2.269 83 Q HA -0.051 4.288 4.340 -0.002 0.000 0.300 83 Q C -0.069 176.021 176.000 0.150 0.000 1.070 83 Q CA 0.966 56.745 55.803 -0.040 0.000 0.957 83 Q CB 0.333 28.980 28.738 -0.151 0.000 1.131 83 Q HN 0.868 nan 8.270 nan 0.000 0.377 84 D N 1.841 122.325 120.400 0.141 0.000 3.077 84 D HA -0.188 4.451 4.640 -0.002 0.000 0.217 84 D C 0.170 176.661 176.300 0.318 0.000 1.162 84 D CA 1.078 55.196 54.000 0.198 0.000 0.943 84 D CB -1.134 39.785 40.800 0.198 0.000 1.122 84 D HN 0.395 nan 8.370 nan 0.000 0.413 85 V N -1.626 118.490 119.914 0.336 0.000 3.058 85 V HA 0.585 4.704 4.120 -0.002 0.000 0.233 85 V C 1.250 177.512 176.094 0.280 0.000 1.255 85 V CA 1.080 63.615 62.300 0.393 0.000 1.267 85 V CB 1.233 33.272 31.823 0.359 0.000 1.049 85 V HN 0.541 nan 8.190 nan 0.000 0.486 86 G N 0.411 109.320 108.800 0.181 0.000 2.369 86 G HA2 0.331 4.290 3.960 -0.002 0.000 0.295 86 G HA3 0.331 4.290 3.960 -0.002 0.000 0.295 86 G C -0.836 174.102 174.900 0.062 0.000 1.298 86 G CA -0.019 45.055 45.100 -0.044 0.000 0.940 86 G HN 0.800 nan 8.290 nan 0.000 0.536 87 S N -1.261 114.379 115.700 -0.099 0.000 2.566 87 S HA 0.858 5.326 4.470 -0.002 0.000 0.298 87 S C -1.168 173.573 174.600 0.235 0.000 1.083 87 S CA -0.706 57.575 58.200 0.135 0.000 0.978 87 S CB 2.355 65.625 63.200 0.117 0.000 1.073 87 S HN 1.829 nan 8.310 nan 0.000 0.491 88 F N 1.931 122.004 119.950 0.205 0.000 2.547 88 F HA 0.667 5.193 4.527 -0.002 0.000 0.316 88 F C -1.569 174.339 175.800 0.180 0.000 1.121 88 F CA -0.475 57.649 58.000 0.208 0.000 0.911 88 F CB 1.583 40.714 39.000 0.218 0.000 1.179 88 F HN 0.903 nan 8.300 nan 0.000 0.443 89 D N 3.470 123.511 120.400 -0.600 0.000 2.581 89 D HA 0.414 5.053 4.640 -0.002 0.000 0.232 89 D C -1.996 173.983 176.300 -0.534 0.000 1.143 89 D CA -0.604 53.153 54.000 -0.406 0.000 0.881 89 D CB 2.016 42.810 40.800 -0.009 0.000 1.500 89 D HN 0.478 nan 8.370 nan 0.000 0.458 90 Y N -0.033 120.119 120.300 -0.247 0.000 2.492 90 Y HA 0.663 5.212 4.550 -0.002 0.000 0.346 90 Y C 0.035 176.003 175.900 0.113 0.000 0.997 90 Y CA 0.320 58.370 58.100 -0.082 0.000 1.025 90 Y CB 1.935 40.406 38.460 0.019 0.000 1.263 90 Y HN 0.981 nan 8.280 nan 0.000 0.454 91 G N 4.017 112.397 108.800 -0.700 0.000 2.332 91 G HA2 0.053 4.012 3.960 -0.002 0.000 0.265 91 G HA3 0.053 4.012 3.960 -0.002 0.000 0.265 91 G C -1.735 173.022 174.900 -0.239 0.000 1.329 91 G CA -1.183 43.673 45.100 -0.407 0.000 0.949 91 G HN 0.745 nan 8.290 nan 0.000 0.476 92 R N 0.885 121.371 120.500 -0.024 0.000 2.316 92 R HA 0.538 4.877 4.340 -0.002 0.000 0.314 92 R C -0.363 176.030 176.300 0.155 0.000 1.069 92 R CA -0.078 56.036 56.100 0.024 0.000 0.959 92 R CB 0.195 30.513 30.300 0.031 0.000 0.987 92 R HN 0.619 nan 8.270 nan 0.000 0.446 93 N N 2.507 121.303 118.700 0.160 0.000 3.277 93 N HA 0.190 4.929 4.740 -0.002 0.000 0.278 93 N C -1.840 173.657 175.510 -0.022 0.000 1.544 93 N CA -0.666 52.426 53.050 0.070 0.000 0.869 93 N CB 0.651 39.050 38.487 -0.147 0.000 1.584 93 N HN 0.326 nan 8.380 nan 0.000 0.564 94 Y N 0.396 120.591 120.300 -0.175 0.000 2.304 94 Y HA 0.446 4.994 4.550 -0.002 0.000 0.328 94 Y C 1.503 177.016 175.900 -0.644 0.000 1.123 94 Y CA -0.073 57.862 58.100 -0.275 0.000 1.218 94 Y CB 0.907 39.263 38.460 -0.174 0.000 1.207 94 Y HN 0.493 nan 8.280 nan 0.000 0.495 95 G N 1.136 109.595 108.800 -0.568 0.000 2.491 95 G HA2 0.233 4.192 3.960 -0.002 0.000 0.238 95 G HA3 0.233 4.192 3.960 -0.002 0.000 0.238 95 G C 0.981 175.674 174.900 -0.346 0.000 1.277 95 G CA -0.165 44.491 45.100 -0.739 0.000 0.851 95 G HN 0.801 nan 8.290 nan 0.000 0.573 96 V N 1.130 120.841 119.914 -0.339 0.000 2.867 96 V HA -0.141 3.978 4.120 -0.002 0.000 0.260 96 V C 2.552 178.542 176.094 -0.173 0.000 1.099 96 V CA 1.477 63.647 62.300 -0.216 0.000 1.122 96 V CB -0.862 30.854 31.823 -0.179 0.000 0.708 96 V HN 0.422 nan 8.190 nan 0.000 0.490 97 V N -0.204 119.616 119.914 -0.157 0.000 2.392 97 V HA -0.287 3.832 4.120 -0.002 0.000 0.249 97 V C 2.407 178.397 176.094 -0.174 0.000 1.059 97 V CA 2.684 64.890 62.300 -0.156 0.000 1.051 97 V CB -1.095 30.642 31.823 -0.143 0.000 0.658 97 V HN 0.686 nan 8.190 nan 0.000 0.455 98 Y N 1.375 121.506 120.300 -0.282 0.000 2.497 98 Y HA -0.155 4.393 4.550 -0.003 0.000 0.292 98 Y C 2.115 177.827 175.900 -0.314 0.000 1.137 98 Y CA 1.046 58.975 58.100 -0.284 0.000 1.285 98 Y CB -0.365 37.999 38.460 -0.161 0.000 0.991 98 Y HN 0.377 nan 8.280 nan 0.000 0.556 99 D N -0.702 119.510 120.400 -0.313 0.000 2.172 99 D HA -0.199 4.440 4.640 -0.002 0.000 0.196 99 D C 2.175 178.024 176.300 -0.751 0.000 0.999 99 D CA 1.872 55.605 54.000 -0.445 0.000 0.856 99 D CB -0.259 40.350 40.800 -0.318 0.000 0.934 99 D HN 0.321 nan 8.370 nan 0.000 0.453 100 V N 0.228 119.741 119.914 -0.669 0.000 2.581 100 V HA -0.089 4.030 4.120 -0.002 0.000 0.240 100 V C 2.539 178.290 176.094 -0.571 0.000 1.054 100 V CA 1.609 63.414 62.300 -0.825 0.000 1.076 100 V CB -0.595 30.934 31.823 -0.489 0.000 0.748 100 V HN 0.292 nan 8.190 nan 0.000 0.474 101 T N -0.444 113.876 114.554 -0.389 0.000 2.962 101 T HA -0.154 4.195 4.350 -0.002 0.000 0.270 101 T C 1.957 176.508 174.700 -0.249 0.000 1.088 101 T CA 1.472 63.445 62.100 -0.212 0.000 1.127 101 T CB -0.534 68.230 68.868 -0.173 0.000 0.883 101 T HN 0.570 nan 8.240 nan 0.000 0.493 102 S N -0.045 115.234 115.700 -0.701 0.000 2.442 102 S HA -0.114 4.355 4.470 -0.002 0.000 0.236 102 S C 1.614 176.132 174.600 -0.138 0.000 1.007 102 S CA 0.392 58.106 58.200 -0.810 0.000 0.965 102 S CB -0.981 61.427 63.200 -1.319 0.000 0.773 102 S HN 0.636 nan 8.310 nan 0.000 0.504 103 W N 3.015 124.204 121.300 -0.185 0.000 2.465 103 W HA 0.081 4.739 4.660 -0.004 0.000 0.268 103 W C 2.447 179.018 176.519 0.087 0.000 1.242 103 W CA 1.324 58.657 57.345 -0.020 0.000 1.248 103 W CB -1.334 28.117 29.460 -0.015 0.000 1.118 103 W HN 0.627 nan 8.180 nan 0.000 0.587 104 T N -3.861 110.844 114.554 0.252 0.000 3.069 104 T HA 0.017 4.366 4.350 -0.002 0.000 0.252 104 T C 0.425 175.207 174.700 0.137 0.000 1.053 104 T CA 0.051 62.260 62.100 0.182 0.000 0.964 104 T CB 0.048 68.975 68.868 0.098 0.000 1.005 104 T HN -0.216 nan 8.240 nan 0.000 0.532 105 D N 2.445 122.922 120.400 0.127 0.000 2.896 105 D HA 0.201 4.840 4.640 -0.002 0.000 0.240 105 D C 1.026 177.368 176.300 0.070 0.000 1.193 105 D CA -0.348 53.735 54.000 0.139 0.000 0.983 105 D CB 0.101 41.049 40.800 0.248 0.000 1.074 105 D HN 0.363 nan 8.370 nan 0.000 0.496 106 V N -0.785 119.148 119.914 0.033 0.000 3.252 106 V HA 0.337 4.456 4.120 -0.002 0.000 0.320 106 V C 0.602 176.671 176.094 -0.041 0.000 1.459 106 V CA -0.513 61.755 62.300 -0.053 0.000 1.095 106 V CB -0.721 30.994 31.823 -0.180 0.000 0.997 106 V HN 0.066 nan 8.190 nan 0.000 0.469 107 L N 0.886 122.111 121.223 0.003 0.000 2.452 107 L HA 0.338 4.677 4.340 -0.002 0.000 0.267 107 L C -0.915 175.888 176.870 -0.112 0.000 1.188 107 L CA -1.315 53.522 54.840 -0.005 0.000 0.821 107 L CB 0.303 42.406 42.059 0.073 0.000 1.102 107 L HN 0.034 nan 8.230 nan 0.000 0.470 108 P HA -0.176 nan 4.420 nan 0.000 0.216 108 P C 0.824 177.661 177.300 -0.771 0.000 1.150 108 P CA 1.175 63.975 63.100 -0.500 0.000 0.837 108 P CB 0.403 31.839 31.700 -0.439 0.000 0.786 109 E N -3.183 116.697 120.200 -0.533 0.000 2.879 109 E HA 0.150 4.499 4.350 -0.002 0.000 0.206 109 E C 0.734 177.089 176.600 -0.409 0.000 0.969 109 E CA 0.133 56.214 56.400 -0.532 0.000 1.496 109 E CB -0.321 28.951 29.700 -0.713 0.000 1.454 109 E HN -0.099 nan 8.360 nan 0.000 0.750 110 F N 0.805 120.758 119.950 0.005 0.000 2.261 110 F HA 0.644 5.171 4.527 -0.000 0.000 0.228 110 F C 1.595 177.443 175.800 0.080 0.000 0.816 110 F CA 0.384 58.400 58.000 0.028 0.000 1.114 110 F CB -0.600 38.381 39.000 -0.031 0.000 2.090 110 F HN 0.178 nan 8.300 nan 0.000 0.634 111 G N -0.994 108.045 108.800 0.398 0.000 2.828 111 G HA2 0.338 4.297 3.960 -0.002 0.000 0.463 111 G HA3 0.338 4.297 3.960 -0.002 0.000 0.463 111 G C 0.564 175.535 174.900 0.118 0.000 1.394 111 G CA -0.183 45.052 45.100 0.226 0.000 0.862 111 G HN 1.894 nan 8.290 nan 0.000 0.540 112 G N -0.831 108.003 108.800 0.056 0.000 2.258 112 G HA2 0.032 3.991 3.960 -0.002 0.000 0.274 112 G HA3 0.032 3.991 3.960 -0.002 0.000 0.274 112 G C 0.568 175.182 174.900 -0.477 0.000 1.021 112 G CA 1.487 46.565 45.100 -0.037 0.000 0.798 112 G HN 2.341 nan 8.290 nan 0.000 0.507 113 D N -1.122 119.059 120.400 -0.366 0.000 2.620 113 D HA 0.085 4.724 4.640 -0.002 0.000 0.260 113 D C 1.505 177.648 176.300 -0.262 0.000 1.367 113 D CA 0.645 54.435 54.000 -0.349 0.000 0.805 113 D CB -0.784 39.960 40.800 -0.092 0.000 1.096 113 D HN 0.430 nan 8.370 nan 0.000 0.488 114 T N -2.205 112.182 114.554 -0.278 0.000 3.160 114 T HA 0.119 4.468 4.350 -0.002 0.000 0.257 114 T C 0.504 175.229 174.700 0.042 0.000 1.147 114 T CA 0.335 62.399 62.100 -0.059 0.000 1.064 114 T CB -0.778 68.123 68.868 0.054 0.000 0.949 114 T HN 0.385 nan 8.240 nan 0.000 0.526 115 Y N -1.926 118.405 120.300 0.052 0.000 2.728 115 Y HA 0.834 5.382 4.550 -0.002 0.000 0.330 115 Y C 0.079 175.997 175.900 0.029 0.000 1.234 115 Y CA -1.738 56.394 58.100 0.055 0.000 1.070 115 Y CB 0.885 39.389 38.460 0.074 0.000 1.300 115 Y HN 0.093 nan 8.280 nan 0.000 0.467 116 G N -0.236 108.688 108.800 0.208 0.000 2.921 116 G HA2 0.531 4.489 3.960 -0.002 0.000 0.291 116 G HA3 0.531 4.489 3.960 -0.002 0.000 0.291 116 G C -1.561 173.389 174.900 0.084 0.000 1.370 116 G CA -1.232 43.906 45.100 0.063 0.000 0.847 116 G HN 0.646 nan 8.290 nan 0.000 0.532 117 S N 0.320 115.994 115.700 -0.043 0.000 2.601 117 S HA 0.378 4.847 4.470 -0.002 0.000 0.271 117 S C -0.299 174.230 174.600 -0.118 0.000 1.305 117 S CA -0.128 58.012 58.200 -0.100 0.000 1.022 117 S CB 0.741 63.831 63.200 -0.183 0.000 0.940 117 S HN 0.595 nan 8.310 nan 0.000 0.525 118 D N 1.684 122.008 120.400 -0.127 0.000 2.697 118 D HA -0.196 4.443 4.640 -0.002 0.000 0.238 118 D C -0.280 175.911 176.300 -0.182 0.000 1.152 118 D CA 0.703 54.605 54.000 -0.164 0.000 0.666 118 D CB -1.238 39.449 40.800 -0.188 0.000 1.037 118 D HN 0.669 nan 8.370 nan 0.000 0.423 119 N N 0.420 119.055 118.700 -0.108 0.000 2.791 119 N HA 0.232 4.971 4.740 -0.002 0.000 0.265 119 N C 0.479 176.023 175.510 0.057 0.000 1.580 119 N CA -0.478 52.537 53.050 -0.059 0.000 0.809 119 N CB 0.433 38.977 38.487 0.096 0.000 1.178 119 N HN -0.073 nan 8.380 nan 0.000 0.499 120 F N 0.112 120.099 119.950 0.061 0.000 2.697 120 F HA -0.413 4.112 4.527 -0.002 0.000 0.250 120 F C 1.306 177.181 175.800 0.125 0.000 1.066 120 F CA 1.242 59.268 58.000 0.044 0.000 1.366 120 F CB -0.585 38.425 39.000 0.017 0.000 2.184 120 F HN 0.322 nan 8.300 nan 0.000 0.407 121 M N 0.426 120.237 119.600 0.351 0.000 2.637 121 M HA 0.134 4.613 4.480 -0.002 0.000 0.286 121 M C 0.904 177.268 176.300 0.106 0.000 1.246 121 M CA 0.316 55.799 55.300 0.305 0.000 0.978 121 M CB 0.131 32.859 32.600 0.214 0.000 1.417 121 M HN 0.447 nan 8.290 nan 0.000 0.487 122 Q N -0.000 119.864 119.800 0.108 0.000 2.302 122 Q HA 0.092 4.431 4.340 -0.002 0.000 0.202 122 Q C 1.316 177.241 176.000 -0.126 0.000 0.936 122 Q CA 0.761 56.544 55.803 -0.033 0.000 0.886 122 Q CB 0.761 29.514 28.738 0.026 0.000 0.986 122 Q HN 0.543 nan 8.270 nan 0.000 0.487 123 Q N -0.638 119.139 119.800 -0.037 0.000 2.634 123 Q HA 0.261 4.600 4.340 -0.002 0.000 0.417 123 Q C -0.909 175.002 176.000 -0.148 0.000 0.592 123 Q CA -0.568 55.158 55.803 -0.129 0.000 0.952 123 Q CB 1.001 29.708 28.738 -0.051 0.000 1.171 123 Q HN 0.009 nan 8.270 nan 0.000 0.369 124 R N -0.335 119.964 120.500 -0.335 0.000 2.594 124 R HA 0.535 4.874 4.340 -0.002 0.000 0.272 124 R C -0.015 176.242 176.300 -0.071 0.000 1.074 124 R CA 0.650 56.527 56.100 -0.372 0.000 1.105 124 R CB 0.658 30.640 30.300 -0.531 0.000 1.008 124 R HN 0.617 nan 8.270 nan 0.000 0.472 125 G N 1.215 110.039 108.800 0.040 0.000 2.547 125 G HA2 0.162 4.121 3.960 -0.002 0.000 0.291 125 G HA3 0.162 4.121 3.960 -0.002 0.000 0.291 125 G C -1.573 173.116 174.900 -0.353 0.000 1.471 125 G CA -1.005 43.999 45.100 -0.160 0.000 0.798 125 G HN 0.581 nan 8.290 nan 0.000 0.504 126 N N -0.429 118.022 118.700 -0.416 0.000 2.509 126 N HA 0.489 5.228 4.740 -0.002 0.000 0.287 126 N C 0.853 176.066 175.510 -0.495 0.000 1.121 126 N CA 0.637 53.476 53.050 -0.352 0.000 0.977 126 N CB 1.516 39.876 38.487 -0.210 0.000 1.167 126 N HN 1.578 nan 8.380 nan 0.000 0.476 127 G N 0.655 109.209 108.800 -0.409 0.000 2.212 127 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.255 127 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.255 127 G C -0.688 174.078 174.900 -0.223 0.000 1.062 127 G CA -0.433 44.484 45.100 -0.305 0.000 0.815 127 G HN 0.384 nan 8.290 nan 0.000 0.497 128 F N 0.884 120.714 119.950 -0.200 0.000 2.420 128 F HA 0.620 5.146 4.527 -0.002 0.000 0.352 128 F C 0.778 176.574 175.800 -0.007 0.000 1.108 128 F CA -0.545 57.413 58.000 -0.071 0.000 1.162 128 F CB 1.663 40.588 39.000 -0.124 0.000 1.118 128 F HN 0.390 nan 8.300 nan 0.000 0.510 129 A N 3.022 126.094 122.820 0.420 0.000 2.258 129 A HA 0.706 5.024 4.320 -0.002 0.000 0.316 129 A C -0.420 177.298 177.584 0.223 0.000 1.279 129 A CA -0.409 51.839 52.037 0.352 0.000 0.876 129 A CB 0.192 19.535 19.000 0.571 0.000 1.170 129 A HN 0.677 nan 8.150 nan 0.000 0.520 130 T N 2.260 116.765 114.554 -0.081 0.000 2.841 130 T HA 0.444 4.793 4.350 -0.002 0.000 0.285 130 T C -1.155 173.590 174.700 0.074 0.000 0.991 130 T CA -0.150 61.942 62.100 -0.013 0.000 0.966 130 T CB 0.798 69.571 68.868 -0.158 0.000 0.962 130 T HN 0.513 nan 8.240 nan 0.000 0.438 131 Y N 3.378 123.748 120.300 0.116 0.000 2.341 131 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 131 Y C -0.155 175.725 175.900 -0.034 0.000 1.014 131 Y CA -1.025 57.154 58.100 0.132 0.000 1.111 131 Y CB 0.864 39.450 38.460 0.209 0.000 1.194 131 Y HN 0.531 nan 8.280 nan 0.000 0.462 132 R N 4.381 124.357 120.500 -0.873 0.000 2.750 132 R HA 0.387 4.726 4.340 -0.002 0.000 0.281 132 R C -1.424 174.156 176.300 -1.201 0.000 0.972 132 R CA -1.180 54.404 56.100 -0.860 0.000 0.912 132 R CB 1.802 31.837 30.300 -0.443 0.000 1.187 132 R HN 0.642 nan 8.270 nan 0.000 0.464 133 N N 1.285 119.332 118.700 -1.089 0.000 2.352 133 N HA 0.209 4.948 4.740 -0.002 0.000 0.291 133 N C -1.491 173.693 175.510 -0.543 0.000 1.040 133 N CA -0.261 52.224 53.050 -0.942 0.000 0.864 133 N CB 2.167 39.803 38.487 -1.418 0.000 1.440 133 N HN 0.647 nan 8.380 nan 0.000 0.483 134 T N 0.115 114.473 114.554 -0.327 0.000 2.829 134 T HA 0.337 4.685 4.350 -0.002 0.000 0.282 134 T C -0.143 174.529 174.700 -0.046 0.000 0.990 134 T CA -0.422 61.591 62.100 -0.144 0.000 1.028 134 T CB 0.978 69.781 68.868 -0.108 0.000 0.951 134 T HN 0.482 nan 8.240 nan 0.000 0.460 135 D N 0.451 120.892 120.400 0.067 0.000 2.837 135 D HA -0.221 4.417 4.640 -0.002 0.000 0.230 135 D C 0.070 176.531 176.300 0.269 0.000 1.152 135 D CA 0.928 55.026 54.000 0.164 0.000 0.736 135 D CB -1.768 39.104 40.800 0.120 0.000 1.084 135 D HN 0.861 nan 8.370 nan 0.000 0.429 136 F N -0.215 119.784 119.950 0.082 0.000 2.635 136 F HA -0.335 4.191 4.527 -0.002 0.000 0.228 136 F C 0.255 176.214 175.800 0.264 0.000 1.029 136 F CA 0.858 58.955 58.000 0.161 0.000 0.907 136 F CB -1.653 37.519 39.000 0.286 0.000 0.893 136 F HN 0.158 nan 8.300 nan 0.000 0.845 137 F N 0.539 120.491 119.950 0.003 0.000 3.093 137 F HA -0.203 4.323 4.527 -0.001 0.000 0.287 137 F C 1.543 177.393 175.800 0.083 0.000 0.882 137 F CA 1.304 59.306 58.000 0.004 0.000 1.063 137 F CB -1.582 37.363 39.000 -0.092 0.000 1.097 137 F HN 1.066 nan 8.300 nan 0.000 0.604 138 G N -0.666 108.257 108.800 0.204 0.000 2.168 138 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.263 138 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.263 138 G C 0.841 175.870 174.900 0.216 0.000 0.977 138 G CA 0.486 45.696 45.100 0.182 0.000 0.659 138 G HN 0.578 nan 8.290 nan 0.000 0.533 139 L N -0.859 120.547 121.223 0.305 0.000 2.416 139 L HA 0.304 4.643 4.340 -0.002 0.000 0.216 139 L C 0.598 177.629 176.870 0.269 0.000 1.098 139 L CA 0.488 55.506 54.840 0.297 0.000 0.840 139 L CB 0.547 42.841 42.059 0.391 0.000 0.981 139 L HN 0.127 nan 8.230 nan 0.000 0.462 140 V N 0.093 120.192 119.914 0.309 0.000 2.385 140 V HA 0.148 4.267 4.120 -0.002 0.000 0.277 140 V C -0.813 175.436 176.094 0.260 0.000 1.012 140 V CA -0.955 61.492 62.300 0.246 0.000 0.832 140 V CB 1.387 33.324 31.823 0.191 0.000 1.028 140 V HN 0.035 nan 8.190 nan 0.000 0.436 141 D N 3.781 124.313 120.400 0.221 0.000 2.520 141 D HA 0.358 4.997 4.640 -0.002 0.000 0.243 141 D C 1.328 177.761 176.300 0.221 0.000 1.160 141 D CA 2.306 56.422 54.000 0.193 0.000 0.877 141 D CB 0.812 41.714 40.800 0.169 0.000 1.150 141 D HN 0.955 nan 8.370 nan 0.000 0.494 142 G N 2.789 111.680 108.800 0.151 0.000 2.195 142 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.246 142 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.246 142 G C 0.139 175.145 174.900 0.177 0.000 0.984 142 G CA 0.201 45.342 45.100 0.068 0.000 0.633 142 G HN 0.626 nan 8.290 nan 0.000 0.525 143 L N 1.887 123.322 121.223 0.353 0.000 2.260 143 L HA 0.750 5.089 4.340 -0.002 0.000 0.289 143 L C -0.581 176.475 176.870 0.311 0.000 1.057 143 L CA -1.067 54.020 54.840 0.411 0.000 0.811 143 L CB 0.759 43.033 42.059 0.360 0.000 1.184 143 L HN 0.166 nan 8.230 nan 0.000 0.429 144 N N 4.990 123.848 118.700 0.262 0.000 2.272 144 N HA 0.690 5.429 4.740 -0.002 0.000 0.305 144 N C -1.119 174.551 175.510 0.265 0.000 1.103 144 N CA -0.218 52.933 53.050 0.167 0.000 0.791 144 N CB 1.807 40.325 38.487 0.051 0.000 1.356 144 N HN 0.490 nan 8.380 nan 0.000 0.486 145 F N -1.053 118.912 119.950 0.025 0.000 2.643 145 F HA 0.951 5.478 4.527 -0.000 0.000 0.314 145 F C -1.388 174.398 175.800 -0.024 0.000 1.096 145 F CA -1.268 56.750 58.000 0.029 0.000 0.953 145 F CB 1.255 40.322 39.000 0.112 0.000 1.345 145 F HN 0.476 nan 8.300 nan 0.000 0.468 146 A N 1.444 124.352 122.820 0.148 0.000 2.520 146 A HA 0.781 5.100 4.320 -0.002 0.000 0.298 146 A C -2.110 175.580 177.584 0.176 0.000 1.051 146 A CA -0.794 51.255 52.037 0.020 0.000 0.690 146 A CB 1.683 20.633 19.000 -0.083 0.000 1.281 146 A HN 0.986 nan 8.150 nan 0.000 0.402 147 V N 1.642 121.685 119.914 0.214 0.000 2.656 147 V HA 0.712 4.831 4.120 -0.002 0.000 0.307 147 V C -0.270 175.882 176.094 0.096 0.000 1.051 147 V CA -0.423 61.976 62.300 0.166 0.000 0.893 147 V CB 1.666 33.654 31.823 0.275 0.000 0.999 147 V HN 0.993 nan 8.190 nan 0.000 0.426 148 Q N 2.515 122.263 119.800 -0.086 0.000 2.345 148 Q HA 0.618 4.957 4.340 -0.002 0.000 0.275 148 Q C -2.285 173.589 176.000 -0.210 0.000 1.063 148 Q CA -0.648 55.132 55.803 -0.038 0.000 0.819 148 Q CB 2.780 31.467 28.738 -0.084 0.000 1.356 148 Q HN 0.716 nan 8.270 nan 0.000 0.418 149 Y N 0.831 121.259 120.300 0.214 0.000 2.409 149 Y HA 0.372 4.921 4.550 -0.002 0.000 0.343 149 Y C -0.453 175.618 175.900 0.286 0.000 0.973 149 Y CA -0.670 57.560 58.100 0.218 0.000 1.064 149 Y CB 2.329 40.905 38.460 0.193 0.000 1.207 149 Y HN 0.508 nan 8.280 nan 0.000 0.452 150 Q N 1.692 121.708 119.800 0.359 0.000 2.331 150 Q HA 0.570 4.909 4.340 -0.002 0.000 0.267 150 Q C -0.252 175.825 176.000 0.128 0.000 1.006 150 Q CA -0.827 55.089 55.803 0.188 0.000 0.818 150 Q CB 1.627 30.391 28.738 0.044 0.000 1.276 150 Q HN 0.988 nan 8.270 nan 0.000 0.450 151 G N 2.780 111.635 108.800 0.093 0.000 2.503 151 G HA2 0.084 4.043 3.960 -0.002 0.000 0.257 151 G HA3 0.084 4.043 3.960 -0.002 0.000 0.257 151 G C -0.575 174.331 174.900 0.010 0.000 1.214 151 G CA -0.422 44.723 45.100 0.075 0.000 0.839 151 G HN 0.693 nan 8.290 nan 0.000 0.559 152 K N 0.979 121.389 120.400 0.017 0.000 2.524 152 K HA -0.029 4.290 4.320 -0.002 0.000 0.279 152 K C -0.485 176.093 176.600 -0.037 0.000 0.993 152 K CA 0.314 56.596 56.287 -0.009 0.000 1.030 152 K CB 0.117 32.616 32.500 -0.001 0.000 0.891 152 K HN 0.484 nan 8.250 nan 0.000 0.488 153 N N 2.898 121.557 118.700 -0.068 0.000 2.531 153 N HA 0.218 4.957 4.740 -0.002 0.000 0.268 153 N C -0.415 175.039 175.510 -0.094 0.000 1.023 153 N CA -0.413 52.585 53.050 -0.086 0.000 0.896 153 N CB 1.967 40.380 38.487 -0.123 0.000 1.233 153 N HN 0.790 nan 8.380 nan 0.000 0.512 154 G N 1.104 109.850 108.800 -0.090 0.000 3.019 154 G HA2 0.211 4.169 3.960 -0.002 0.000 0.152 154 G HA3 0.211 4.169 3.960 -0.002 0.000 0.152 154 G C 0.130 174.928 174.900 -0.171 0.000 1.320 154 G CA -0.293 44.739 45.100 -0.114 0.000 1.013 154 G HN 0.337 nan 8.290 nan 0.000 0.593 155 N N 1.462 120.009 118.700 -0.255 0.000 2.503 155 N HA 0.315 5.054 4.740 -0.002 0.000 0.267 155 N C -2.487 172.854 175.510 -0.281 0.000 1.214 155 N CA -0.943 51.827 53.050 -0.466 0.000 0.959 155 N CB 1.050 38.989 38.487 -0.914 0.000 1.142 155 N HN 0.041 nan 8.380 nan 0.000 0.455 156 P HA 0.038 nan 4.420 nan 0.000 0.271 156 P C -0.183 177.144 177.300 0.046 0.000 1.218 156 P CA -0.218 62.858 63.100 -0.039 0.000 0.780 156 P CB 0.430 32.151 31.700 0.034 0.000 0.901 157 S N 0.844 116.575 115.700 0.052 0.000 2.632 157 S HA 0.492 4.961 4.470 -0.002 0.000 0.267 157 S C 1.206 175.864 174.600 0.097 0.000 1.276 157 S CA 0.165 58.413 58.200 0.080 0.000 0.998 157 S CB 0.010 63.239 63.200 0.049 0.000 0.953 157 S HN 0.930 nan 8.310 nan 0.000 0.547 158 G N 0.614 109.470 108.800 0.093 0.000 2.155 158 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.257 158 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.257 158 G C 0.145 175.095 174.900 0.083 0.000 0.983 158 G CA 0.544 45.689 45.100 0.074 0.000 0.676 158 G HN 0.800 nan 8.290 nan 0.000 0.528 159 E N -0.741 119.543 120.200 0.140 0.000 2.624 159 E HA 0.421 4.770 4.350 -0.002 0.000 0.210 159 E C 1.548 178.125 176.600 -0.038 0.000 0.997 159 E CA 0.171 56.638 56.400 0.112 0.000 0.999 159 E CB 0.430 30.279 29.700 0.249 0.000 1.040 159 E HN 1.295 nan 8.360 nan 0.000 0.469 160 G N 1.247 110.040 108.800 -0.012 0.000 2.132 160 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.234 160 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.234 160 G C -0.110 174.684 174.900 -0.177 0.000 0.989 160 G CA -0.353 44.680 45.100 -0.112 0.000 0.676 160 G HN 0.183 nan 8.290 nan 0.000 0.522 161 F N 0.742 120.702 119.950 0.018 0.000 2.389 161 F HA 0.518 5.045 4.527 -0.002 0.000 0.337 161 F C 1.813 177.624 175.800 0.018 0.000 1.112 161 F CA 0.661 58.673 58.000 0.021 0.000 1.192 161 F CB 1.613 40.627 39.000 0.023 0.000 1.185 161 F HN 0.086 nan 8.300 nan 0.000 0.552 162 T N -2.971 111.704 114.554 0.203 0.000 3.044 162 T HA 0.282 4.631 4.350 -0.002 0.000 0.260 162 T C 0.108 174.871 174.700 0.105 0.000 1.019 162 T CA 0.301 62.470 62.100 0.115 0.000 0.921 162 T CB -0.246 68.663 68.868 0.069 0.000 1.053 162 T HN 0.525 nan 8.240 nan 0.000 0.533 163 S N -1.060 114.720 115.700 0.133 0.000 2.625 163 S HA 0.625 5.094 4.470 -0.002 0.000 0.271 163 S C 0.796 175.432 174.600 0.061 0.000 1.161 163 S CA -0.197 58.053 58.200 0.083 0.000 0.820 163 S CB 1.031 64.272 63.200 0.068 0.000 1.137 163 S HN 1.203 nan 8.310 nan 0.000 0.470 164 G N -0.362 108.449 108.800 0.019 0.000 2.166 164 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.260 164 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.260 164 G C 0.059 174.919 174.900 -0.066 0.000 0.986 164 G CA 0.213 45.298 45.100 -0.026 0.000 0.683 164 G HN 1.280 nan 8.290 nan 0.000 0.527 165 V N 1.312 121.207 119.914 -0.033 0.000 2.649 165 V HA 0.699 4.818 4.120 -0.002 0.000 0.292 165 V C 0.942 177.019 176.094 -0.029 0.000 1.055 165 V CA 0.564 62.838 62.300 -0.043 0.000 1.023 165 V CB 1.455 33.288 31.823 0.017 0.000 0.992 165 V HN 0.843 nan 8.190 nan 0.000 0.480 166 T N 0.067 114.598 114.554 -0.038 0.000 2.901 166 T HA 0.315 4.663 4.350 -0.002 0.000 0.293 166 T C 0.826 175.520 174.700 -0.010 0.000 1.084 166 T CA -0.251 61.838 62.100 -0.019 0.000 1.008 166 T CB 1.367 70.220 68.868 -0.025 0.000 1.170 166 T HN 0.666 nan 8.240 nan 0.000 0.509 167 N N 1.499 120.201 118.700 0.003 0.000 2.205 167 N HA -0.216 4.523 4.740 -0.002 0.000 0.186 167 N C 0.935 176.448 175.510 0.006 0.000 1.015 167 N CA 1.664 54.720 53.050 0.011 0.000 0.862 167 N CB -0.441 38.058 38.487 0.019 0.000 0.986 167 N HN 0.708 nan 8.380 nan 0.000 0.429 168 N N -0.310 118.388 118.700 -0.005 0.000 2.380 168 N HA 0.196 4.935 4.740 -0.002 0.000 0.255 168 N C 0.162 175.652 175.510 -0.034 0.000 1.158 168 N CA -0.272 52.771 53.050 -0.011 0.000 0.878 168 N CB -0.201 38.280 38.487 -0.010 0.000 1.138 168 N HN 0.292 nan 8.380 nan 0.000 0.509 169 G N 0.865 109.640 108.800 -0.041 0.000 2.636 169 G HA2 0.392 4.350 3.960 -0.002 0.000 0.246 169 G HA3 0.392 4.350 3.960 -0.002 0.000 0.246 169 G C 0.246 175.104 174.900 -0.070 0.000 1.216 169 G CA -0.345 44.711 45.100 -0.074 0.000 0.854 169 G HN 0.578 nan 8.290 nan 0.000 0.572 170 R N -0.018 120.425 120.500 -0.095 0.000 2.844 170 R HA 0.242 4.581 4.340 -0.002 0.000 0.264 170 R C -0.958 175.293 176.300 -0.082 0.000 1.077 170 R CA -0.774 55.280 56.100 -0.077 0.000 0.953 170 R CB -0.084 30.167 30.300 -0.082 0.000 1.272 170 R HN 0.627 nan 8.270 nan 0.000 0.447 171 D N 0.134 120.503 120.400 -0.052 0.000 2.423 171 D HA 0.072 4.710 4.640 -0.002 0.000 0.238 171 D C 1.018 177.292 176.300 -0.043 0.000 1.142 171 D CA 0.328 54.314 54.000 -0.022 0.000 0.884 171 D CB 0.877 41.672 40.800 -0.008 0.000 1.199 171 D HN 0.612 nan 8.370 nan 0.000 0.438 172 A N 2.535 125.354 122.820 -0.001 0.000 1.948 172 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 172 A C 2.434 180.005 177.584 -0.021 0.000 1.177 172 A CA 1.168 53.194 52.037 -0.018 0.000 0.636 172 A CB -0.767 18.251 19.000 0.030 0.000 0.815 172 A HN 0.682 nan 8.150 nan 0.000 0.449 173 L N -1.698 119.440 121.223 -0.141 0.000 2.353 173 L HA -0.115 4.224 4.340 -0.002 0.000 0.220 173 L C 2.169 178.990 176.870 -0.081 0.000 1.133 173 L CA 1.057 55.792 54.840 -0.175 0.000 0.798 173 L CB -0.249 41.603 42.059 -0.344 0.000 0.922 173 L HN 0.349 nan 8.230 nan 0.000 0.445 174 R N -1.326 119.103 120.500 -0.118 0.000 2.543 174 R HA 0.180 4.519 4.340 -0.002 0.000 0.323 174 R C 0.209 176.391 176.300 -0.197 0.000 1.002 174 R CA -0.184 55.814 56.100 -0.170 0.000 1.106 174 R CB 0.511 30.715 30.300 -0.159 0.000 1.280 174 R HN 0.377 nan 8.270 nan 0.000 0.549 175 Q N 1.628 121.324 119.800 -0.173 0.000 2.318 175 Q HA 0.209 4.548 4.340 -0.002 0.000 0.222 175 Q C -0.214 175.621 176.000 -0.274 0.000 1.003 175 Q CA -0.205 55.490 55.803 -0.180 0.000 0.936 175 Q CB 0.939 29.605 28.738 -0.121 0.000 1.204 175 Q HN 0.222 nan 8.270 nan 0.000 0.524 176 N N -1.290 117.307 118.700 -0.170 0.000 2.504 176 N HA 0.330 5.069 4.740 -0.002 0.000 0.268 176 N C -0.885 174.630 175.510 0.009 0.000 1.184 176 N CA -0.558 52.456 53.050 -0.061 0.000 0.875 176 N CB 1.205 39.640 38.487 -0.086 0.000 1.630 176 N HN 0.613 nan 8.380 nan 0.000 0.486 177 G N -0.110 108.737 108.800 0.077 0.000 2.525 177 G HA2 0.227 4.186 3.960 -0.002 0.000 0.287 177 G HA3 0.227 4.186 3.960 -0.002 0.000 0.287 177 G C -0.502 174.433 174.900 0.059 0.000 1.350 177 G CA -0.336 44.790 45.100 0.044 0.000 1.039 177 G HN 0.614 nan 8.290 nan 0.000 0.513 178 D N -0.164 120.270 120.400 0.056 0.000 2.458 178 D HA 0.441 5.080 4.640 -0.002 0.000 0.243 178 D C 0.562 176.921 176.300 0.099 0.000 1.146 178 D CA 0.737 54.787 54.000 0.085 0.000 0.877 178 D CB 1.269 42.121 40.800 0.087 0.000 1.176 178 D HN 0.516 nan 8.370 nan 0.000 0.461 179 G N -0.235 108.644 108.800 0.132 0.000 2.574 179 G HA2 0.567 4.526 3.960 -0.002 0.000 0.299 179 G HA3 0.567 4.526 3.960 -0.002 0.000 0.299 179 G C -1.369 173.595 174.900 0.107 0.000 1.298 179 G CA -0.590 44.577 45.100 0.111 0.000 0.952 179 G HN 0.397 nan 8.290 nan 0.000 0.477 180 V N -0.005 119.911 119.914 0.003 0.000 2.841 180 V HA 1.001 5.120 4.120 -0.002 0.000 0.310 180 V C 0.016 176.019 176.094 -0.152 0.000 1.090 180 V CA 0.442 62.636 62.300 -0.176 0.000 0.930 180 V CB 1.883 33.583 31.823 -0.206 0.000 1.014 180 V HN 1.603 nan 8.190 nan 0.000 0.425 181 G N 2.734 111.412 108.800 -0.202 0.000 2.660 181 G HA2 0.827 4.786 3.960 -0.002 0.000 0.290 181 G HA3 0.827 4.786 3.960 -0.002 0.000 0.290 181 G C -0.654 174.175 174.900 -0.120 0.000 1.432 181 G CA -0.231 44.788 45.100 -0.136 0.000 0.807 181 G HN 1.481 nan 8.290 nan 0.000 0.485 182 G N -1.001 107.754 108.800 -0.074 0.000 2.698 182 G HA2 0.788 4.747 3.960 -0.002 0.000 0.293 182 G HA3 0.788 4.747 3.960 -0.002 0.000 0.293 182 G C -0.737 174.154 174.900 -0.016 0.000 1.437 182 G CA 0.389 45.480 45.100 -0.015 0.000 0.852 182 G HN 1.670 nan 8.290 nan 0.000 0.499 183 S N -0.775 114.938 115.700 0.021 0.000 2.588 183 S HA 0.851 5.320 4.470 -0.002 0.000 0.275 183 S C -1.039 173.608 174.600 0.079 0.000 1.130 183 S CA -0.805 57.394 58.200 -0.002 0.000 0.855 183 S CB 1.953 65.103 63.200 -0.083 0.000 1.116 183 S HN 0.725 nan 8.310 nan 0.000 0.472 184 I N 1.601 122.205 120.570 0.056 0.000 2.619 184 I HA 0.587 4.756 4.170 -0.002 0.000 0.292 184 I C -0.759 175.412 176.117 0.090 0.000 1.100 184 I CA -0.536 60.836 61.300 0.120 0.000 1.043 184 I CB 2.754 40.820 38.000 0.110 0.000 1.239 184 I HN 0.965 nan 8.210 nan 0.000 0.420 185 T N 1.508 116.152 114.554 0.149 0.000 2.916 185 T HA 0.549 4.898 4.350 -0.002 0.000 0.298 185 T C -1.382 173.510 174.700 0.320 0.000 1.031 185 T CA -0.771 61.455 62.100 0.210 0.000 0.993 185 T CB 1.783 70.751 68.868 0.166 0.000 1.045 185 T HN 0.414 nan 8.240 nan 0.000 0.454 186 Y N 1.635 122.061 120.300 0.211 0.000 2.350 186 Y HA 0.614 5.163 4.550 -0.001 0.000 0.338 186 Y C -1.391 174.633 175.900 0.207 0.000 0.961 186 Y CA -1.117 57.089 58.100 0.177 0.000 1.100 186 Y CB 1.651 40.183 38.460 0.120 0.000 1.179 186 Y HN 0.746 nan 8.280 nan 0.000 0.454 187 D N 5.310 125.455 120.400 -0.424 0.000 2.629 187 D HA 0.239 4.878 4.640 -0.002 0.000 0.250 187 D C -1.900 174.137 176.300 -0.438 0.000 1.126 187 D CA -0.055 53.768 54.000 -0.295 0.000 0.852 187 D CB 1.934 42.664 40.800 -0.118 0.000 1.335 187 D HN 0.567 nan 8.370 nan 0.000 0.518 188 Y N 1.936 122.008 120.300 -0.379 0.000 2.358 188 Y HA 0.191 4.740 4.550 -0.001 0.000 0.324 188 Y C 0.392 176.291 175.900 -0.001 0.000 1.123 188 Y CA -0.388 57.576 58.100 -0.227 0.000 1.067 188 Y CB 0.774 39.107 38.460 -0.211 0.000 1.230 188 Y HN 0.541 nan 8.280 nan 0.000 0.429 189 E N 2.122 121.985 120.200 -0.561 0.000 3.365 189 E HA -0.320 4.029 4.350 -0.002 0.000 0.286 189 E C 1.090 177.542 176.600 -0.246 0.000 1.466 189 E CA 1.197 57.369 56.400 -0.381 0.000 1.995 189 E CB -1.146 28.367 29.700 -0.312 0.000 1.981 189 E HN 0.968 nan 8.360 nan 0.000 0.495 190 G N 0.012 108.643 108.800 -0.282 0.000 2.479 190 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.220 190 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.220 190 G C 0.317 174.816 174.900 -0.670 0.000 1.115 190 G CA 0.949 45.617 45.100 -0.719 0.000 0.757 190 G HN 0.156 nan 8.290 nan 0.000 0.560 191 F N -0.371 119.521 119.950 -0.098 0.000 2.440 191 F HA 0.661 5.187 4.527 -0.001 0.000 0.328 191 F C 0.682 176.393 175.800 -0.149 0.000 1.070 191 F CA -0.482 57.492 58.000 -0.043 0.000 1.011 191 F CB 2.121 41.171 39.000 0.084 0.000 1.226 191 F HN 0.058 nan 8.300 nan 0.000 0.491 192 G N 1.465 110.262 108.800 -0.004 0.000 2.719 192 G HA2 0.660 4.619 3.960 -0.002 0.000 0.298 192 G HA3 0.660 4.619 3.960 -0.002 0.000 0.298 192 G C -2.185 172.769 174.900 0.090 0.000 1.411 192 G CA -0.589 44.452 45.100 -0.098 0.000 0.991 192 G HN 0.727 nan 8.290 nan 0.000 0.509 193 I N 0.705 121.483 120.570 0.346 0.000 2.802 193 I HA 0.854 5.022 4.170 -0.002 0.000 0.298 193 I C -0.124 176.275 176.117 0.469 0.000 1.176 193 I CA -0.600 60.947 61.300 0.411 0.000 1.025 193 I CB 2.340 40.501 38.000 0.269 0.000 1.243 193 I HN 0.921 nan 8.210 nan 0.000 0.424 194 G N 3.499 112.506 108.800 0.345 0.000 2.646 194 G HA2 0.690 4.649 3.960 -0.002 0.000 0.291 194 G HA3 0.690 4.649 3.960 -0.002 0.000 0.291 194 G C -1.636 173.289 174.900 0.042 0.000 1.445 194 G CA -0.353 44.822 45.100 0.125 0.000 0.814 194 G HN 0.917 nan 8.290 nan 0.000 0.495 195 G N -1.498 107.301 108.800 -0.001 0.000 2.690 195 G HA2 0.964 4.923 3.960 -0.002 0.000 0.293 195 G HA3 0.964 4.923 3.960 -0.002 0.000 0.293 195 G C -1.031 173.850 174.900 -0.032 0.000 1.399 195 G CA 0.234 45.338 45.100 0.007 0.000 0.890 195 G HN 1.801 nan 8.290 nan 0.000 0.485 196 A N 0.333 123.136 122.820 -0.028 0.000 2.549 196 A HA 0.842 5.161 4.320 -0.002 0.000 0.297 196 A C -1.244 176.313 177.584 -0.045 0.000 1.061 196 A CA -0.537 51.467 52.037 -0.055 0.000 0.690 196 A CB 1.276 20.206 19.000 -0.115 0.000 1.287 196 A HN 0.769 nan 8.150 nan 0.000 0.402 197 I N 1.470 121.996 120.570 -0.074 0.000 2.582 197 I HA 0.601 4.770 4.170 -0.002 0.000 0.292 197 I C 0.017 176.025 176.117 -0.183 0.000 1.066 197 I CA -0.552 60.652 61.300 -0.159 0.000 1.053 197 I CB 2.581 40.532 38.000 -0.082 0.000 1.241 197 I HN 0.784 nan 8.210 nan 0.000 0.421 198 S N 2.967 118.511 115.700 -0.260 0.000 2.549 198 S HA 0.743 5.212 4.470 -0.002 0.000 0.280 198 S C -0.923 173.548 174.600 -0.214 0.000 1.109 198 S CA -0.694 57.397 58.200 -0.181 0.000 0.905 198 S CB 2.148 65.280 63.200 -0.113 0.000 1.081 198 S HN 0.574 nan 8.310 nan 0.000 0.477 199 S N 1.406 117.023 115.700 -0.137 0.000 2.750 199 S HA 0.662 5.131 4.470 -0.002 0.000 0.276 199 S C -1.302 173.250 174.600 -0.080 0.000 1.165 199 S CA -0.434 57.688 58.200 -0.129 0.000 1.047 199 S CB 0.824 63.965 63.200 -0.098 0.000 1.056 199 S HN 0.777 nan 8.310 nan 0.000 0.481 200 S N 3.320 118.948 115.700 -0.120 0.000 2.482 200 S HA 0.493 4.962 4.470 -0.002 0.000 0.303 200 S C -0.587 173.951 174.600 -0.104 0.000 1.091 200 S CA -0.808 57.357 58.200 -0.058 0.000 1.057 200 S CB 1.553 64.779 63.200 0.043 0.000 1.031 200 S HN 0.739 nan 8.310 nan 0.000 0.485 201 K N 2.339 122.723 120.400 -0.027 0.000 2.451 201 K HA 0.142 4.461 4.320 -0.002 0.000 0.280 201 K C -0.237 176.352 176.600 -0.017 0.000 1.020 201 K CA 0.384 56.652 56.287 -0.032 0.000 1.008 201 K CB 0.296 32.797 32.500 0.001 0.000 0.917 201 K HN 0.470 nan 8.250 nan 0.000 0.478 202 R N 1.730 122.189 120.500 -0.069 0.000 2.457 202 R HA 0.257 4.596 4.340 -0.002 0.000 0.284 202 R C -0.096 176.184 176.300 -0.033 0.000 1.024 202 R CA -0.500 55.568 56.100 -0.053 0.000 1.025 202 R CB 1.125 31.313 30.300 -0.187 0.000 1.063 202 R HN 0.873 nan 8.270 nan 0.000 0.493 203 T N -2.048 112.490 114.554 -0.027 0.000 2.874 203 T HA 0.092 4.441 4.350 -0.002 0.000 0.281 203 T C 0.705 175.399 174.700 -0.010 0.000 0.994 203 T CA -0.892 61.196 62.100 -0.021 0.000 1.015 203 T CB 1.038 69.887 68.868 -0.032 0.000 1.028 203 T HN 0.405 nan 8.240 nan 0.000 0.523 204 D N 1.136 121.543 120.400 0.011 0.000 2.149 204 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 204 D C 2.303 178.650 176.300 0.078 0.000 0.990 204 D CA 1.624 55.649 54.000 0.042 0.000 0.839 204 D CB -0.580 40.251 40.800 0.051 0.000 0.948 204 D HN 0.782 nan 8.370 nan 0.000 0.460 205 A N 0.791 123.652 122.820 0.067 0.000 2.019 205 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 205 A C 2.049 179.752 177.584 0.198 0.000 1.164 205 A CA 1.240 53.352 52.037 0.125 0.000 0.644 205 A CB -0.436 18.587 19.000 0.039 0.000 0.805 205 A HN 0.265 nan 8.150 nan 0.000 0.449 206 Q N -0.443 119.416 119.800 0.099 0.000 2.331 206 Q HA 0.022 4.361 4.340 -0.002 0.000 0.203 206 Q C -0.166 175.949 176.000 0.191 0.000 0.944 206 Q CA 0.367 56.214 55.803 0.073 0.000 0.892 206 Q CB 0.076 28.658 28.738 -0.260 0.000 0.983 206 Q HN 0.494 nan 8.270 nan 0.000 0.482 207 N N 1.947 120.734 118.700 0.144 0.000 3.301 207 N HA 0.077 4.816 4.740 -0.002 0.000 0.289 207 N C -0.706 174.910 175.510 0.176 0.000 1.343 207 N CA 0.209 53.346 53.050 0.146 0.000 1.136 207 N CB 0.879 39.406 38.487 0.065 0.000 1.402 207 N HN 0.185 nan 8.380 nan 0.000 0.516 208 T N -4.201 110.506 114.554 0.254 0.000 2.864 208 T HA 0.594 4.943 4.350 -0.002 0.000 0.289 208 T C 1.198 175.982 174.700 0.139 0.000 1.082 208 T CA -0.698 61.510 62.100 0.180 0.000 1.009 208 T CB 1.611 70.587 68.868 0.180 0.000 1.234 208 T HN -0.003 nan 8.240 nan 0.000 0.526 209 A N 0.316 123.176 122.820 0.067 0.000 2.076 209 A HA 0.241 4.560 4.320 -0.002 0.000 0.220 209 A C 2.441 180.003 177.584 -0.037 0.000 1.160 209 A CA 1.846 53.902 52.037 0.031 0.000 0.653 209 A CB -1.466 17.544 19.000 0.016 0.000 0.801 209 A HN 1.346 nan 8.150 nan 0.000 0.455 210 A N -1.922 120.801 122.820 -0.161 0.000 2.121 210 A HA 0.202 4.521 4.320 -0.002 0.000 0.218 210 A C 0.319 177.548 177.584 -0.593 0.000 1.154 210 A CA 0.683 52.447 52.037 -0.455 0.000 0.679 210 A CB -0.293 18.266 19.000 -0.735 0.000 0.795 210 A HN 0.485 nan 8.150 nan 0.000 0.458 211 Y N -0.414 119.977 120.300 0.150 0.000 2.391 211 Y HA 0.513 5.063 4.550 -0.002 0.000 0.341 211 Y C 0.329 176.365 175.900 0.227 0.000 0.965 211 Y CA -1.944 56.272 58.100 0.194 0.000 1.067 211 Y CB 0.878 39.549 38.460 0.351 0.000 1.199 211 Y HN 0.275 nan 8.280 nan 0.000 0.450 212 I N -0.274 120.511 120.570 0.359 0.000 3.004 212 I HA 0.632 4.801 4.170 -0.002 0.000 0.287 212 I C 1.091 177.446 176.117 0.395 0.000 1.144 212 I CA -0.064 61.429 61.300 0.321 0.000 1.353 212 I CB 0.443 38.621 38.000 0.297 0.000 1.417 212 I HN 0.836 nan 8.210 nan 0.000 0.602 213 G N 2.574 111.559 108.800 0.309 0.000 2.212 213 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.255 213 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.255 213 G C -0.140 174.898 174.900 0.229 0.000 1.062 213 G CA -0.040 45.237 45.100 0.295 0.000 0.815 213 G HN 0.914 nan 8.290 nan 0.000 0.497 214 N N 0.267 119.081 118.700 0.190 0.000 2.454 214 N HA 0.471 5.210 4.740 -0.002 0.000 0.254 214 N C 0.599 176.140 175.510 0.052 0.000 1.228 214 N CA 1.099 54.218 53.050 0.115 0.000 0.900 214 N CB 0.790 39.346 38.487 0.116 0.000 1.089 214 N HN 0.862 nan 8.380 nan 0.000 0.449 215 G N 0.450 109.246 108.800 -0.007 0.000 2.387 215 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.294 215 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.294 215 G C -0.106 174.755 174.900 -0.065 0.000 1.509 215 G CA -0.522 44.562 45.100 -0.027 0.000 0.806 215 G HN 0.483 nan 8.290 nan 0.000 0.546 216 D N -0.522 119.847 120.400 -0.053 0.000 2.097 216 D HA 0.016 4.654 4.640 -0.002 0.000 0.197 216 D C 1.005 177.247 176.300 -0.096 0.000 0.984 216 D CA 1.272 55.237 54.000 -0.058 0.000 0.826 216 D CB 0.215 40.991 40.800 -0.040 0.000 0.973 216 D HN 0.425 nan 8.370 nan 0.000 0.460 217 R N -0.967 119.459 120.500 -0.123 0.000 2.795 217 R HA 0.735 5.074 4.340 -0.002 0.000 0.275 217 R C -1.157 174.981 176.300 -0.271 0.000 0.981 217 R CA -0.963 55.031 56.100 -0.177 0.000 0.917 217 R CB 2.254 32.481 30.300 -0.122 0.000 1.202 217 R HN -0.044 nan 8.270 nan 0.000 0.469 218 A N 1.963 124.510 122.820 -0.454 0.000 2.260 218 A HA 0.450 4.769 4.320 -0.002 0.000 0.314 218 A C -0.771 176.593 177.584 -0.367 0.000 1.257 218 A CA -0.436 51.228 52.037 -0.621 0.000 0.871 218 A CB 0.538 18.579 19.000 -1.599 0.000 1.166 218 A HN 0.714 nan 8.150 nan 0.000 0.522 219 E N 0.856 120.950 120.200 -0.176 0.000 2.266 219 E HA 0.638 4.987 4.350 -0.002 0.000 0.268 219 E C -0.550 175.980 176.600 -0.116 0.000 0.879 219 E CA -0.607 55.708 56.400 -0.142 0.000 0.762 219 E CB 2.362 32.057 29.700 -0.009 0.000 1.199 219 E HN 0.699 nan 8.360 nan 0.000 0.422 220 T N -0.573 113.764 114.554 -0.363 0.000 2.912 220 T HA 0.621 4.970 4.350 -0.002 0.000 0.299 220 T C -1.387 172.970 174.700 -0.572 0.000 1.052 220 T CA -0.738 61.199 62.100 -0.273 0.000 0.996 220 T CB 0.545 69.327 68.868 -0.144 0.000 1.070 220 T HN 0.357 nan 8.240 nan 0.000 0.465 221 Y N 0.621 120.943 120.300 0.035 0.000 2.346 221 Y HA 0.613 5.162 4.550 -0.002 0.000 0.332 221 Y C 0.203 176.112 175.900 0.015 0.000 0.985 221 Y CA -0.827 57.298 58.100 0.042 0.000 1.112 221 Y CB 2.711 41.229 38.460 0.096 0.000 1.170 221 Y HN 0.791 nan 8.280 nan 0.000 0.447 222 T N 2.218 116.845 114.554 0.122 0.000 2.886 222 T HA 0.732 5.081 4.350 -0.002 0.000 0.292 222 T C -0.127 174.634 174.700 0.101 0.000 1.012 222 T CA -0.912 61.229 62.100 0.068 0.000 0.982 222 T CB 1.744 70.596 68.868 -0.027 0.000 1.018 222 T HN 0.863 nan 8.240 nan 0.000 0.451 223 G N 0.383 109.276 108.800 0.156 0.000 2.519 223 G HA2 0.783 4.742 3.960 -0.002 0.000 0.307 223 G HA3 0.783 4.742 3.960 -0.002 0.000 0.307 223 G C -0.747 174.260 174.900 0.178 0.000 1.266 223 G CA -0.856 44.341 45.100 0.162 0.000 0.970 223 G HN 0.953 nan 8.290 nan 0.000 0.481 224 G N -0.750 108.167 108.800 0.194 0.000 2.704 224 G HA2 0.642 4.600 3.960 -0.002 0.000 0.293 224 G HA3 0.642 4.600 3.960 -0.002 0.000 0.293 224 G C -1.617 173.541 174.900 0.431 0.000 1.421 224 G CA -0.637 44.638 45.100 0.291 0.000 0.870 224 G HN 0.681 nan 8.290 nan 0.000 0.492 225 L N 0.270 121.727 121.223 0.389 0.000 2.424 225 L HA 0.764 5.103 4.340 -0.002 0.000 0.258 225 L C -0.501 176.385 176.870 0.027 0.000 0.995 225 L CA -0.945 54.035 54.840 0.234 0.000 0.821 225 L CB 2.980 45.136 42.059 0.162 0.000 1.383 225 L HN 0.597 nan 8.230 nan 0.000 0.410 226 K N 1.582 121.851 120.400 -0.220 0.000 2.542 226 K HA 0.415 4.734 4.320 -0.002 0.000 0.259 226 K C -2.331 174.072 176.600 -0.330 0.000 0.932 226 K CA -0.613 55.375 56.287 -0.499 0.000 0.820 226 K CB 2.785 34.590 32.500 -1.158 0.000 1.345 226 K HN 0.489 nan 8.250 nan 0.000 0.432 227 Y N 2.295 122.262 120.300 -0.555 0.000 2.373 227 Y HA 0.406 4.956 4.550 0.000 0.000 0.336 227 Y C -1.594 173.933 175.900 -0.622 0.000 0.979 227 Y CA -0.734 57.014 58.100 -0.587 0.000 1.080 227 Y CB 1.803 39.962 38.460 -0.502 0.000 1.190 227 Y HN 0.670 nan 8.280 nan 0.000 0.446 228 D N 5.024 124.749 120.400 -1.125 0.000 2.364 228 D HA 0.652 5.291 4.640 -0.002 0.000 0.251 228 D C -1.571 174.234 176.300 -0.825 0.000 1.282 228 D CA 0.165 53.735 54.000 -0.717 0.000 0.927 228 D CB 0.517 41.098 40.800 -0.365 0.000 1.267 228 D HN 0.840 nan 8.370 nan 0.000 0.531 229 A N 2.355 124.625 122.820 -0.916 0.000 2.586 229 A HA 0.562 4.881 4.320 -0.002 0.000 0.291 229 A C -0.348 177.033 177.584 -0.337 0.000 1.062 229 A CA -0.731 50.931 52.037 -0.624 0.000 0.666 229 A CB 0.721 19.293 19.000 -0.712 0.000 1.281 229 A HN 0.212 nan 8.150 nan 0.000 0.421 230 N N 1.655 120.235 118.700 -0.200 0.000 2.727 230 N HA -0.188 4.551 4.740 -0.002 0.000 0.249 230 N C 0.201 175.646 175.510 -0.109 0.000 1.048 230 N CA 1.350 54.345 53.050 -0.092 0.000 0.714 230 N CB -1.147 37.348 38.487 0.013 0.000 0.959 230 N HN 0.870 nan 8.380 nan 0.000 0.544 231 N N -2.196 116.371 118.700 -0.221 0.000 2.778 231 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 231 N C -0.328 174.963 175.510 -0.365 0.000 1.069 231 N CA 1.331 54.152 53.050 -0.383 0.000 0.831 231 N CB -0.971 37.160 38.487 -0.594 0.000 1.142 231 N HN 0.581 nan 8.380 nan 0.000 0.573 232 I N 0.306 120.798 120.570 -0.129 0.000 2.441 232 I HA 0.317 4.486 4.170 -0.002 0.000 0.295 232 I C -0.394 175.720 176.117 -0.005 0.000 0.994 232 I CA -0.816 60.504 61.300 0.033 0.000 1.144 232 I CB 1.503 39.620 38.000 0.195 0.000 1.314 232 I HN -0.059 nan 8.210 nan 0.000 0.445 233 Y N 6.867 127.123 120.300 -0.073 0.000 2.329 233 Y HA 0.655 5.205 4.550 -0.001 0.000 0.328 233 Y C -1.537 174.349 175.900 -0.024 0.000 0.992 233 Y CA -0.632 57.404 58.100 -0.107 0.000 1.151 233 Y CB 1.150 39.529 38.460 -0.135 0.000 1.150 233 Y HN 0.347 nan 8.280 nan 0.000 0.450 234 L N 5.798 126.737 121.223 -0.473 0.000 2.365 234 L HA 1.001 5.340 4.340 -0.002 0.000 0.273 234 L C -0.733 175.848 176.870 -0.483 0.000 1.000 234 L CA -1.012 53.657 54.840 -0.285 0.000 0.819 234 L CB 1.952 43.956 42.059 -0.092 0.000 1.284 234 L HN 0.733 nan 8.230 nan 0.000 0.418 235 A N 2.365 125.045 122.820 -0.233 0.000 2.594 235 A HA 0.975 5.294 4.320 -0.002 0.000 0.295 235 A C -1.553 176.028 177.584 -0.006 0.000 1.071 235 A CA -0.292 51.661 52.037 -0.140 0.000 0.685 235 A CB 2.048 20.988 19.000 -0.101 0.000 1.285 235 A HN 0.832 nan 8.150 nan 0.000 0.405 236 A N 0.767 123.615 122.820 0.046 0.000 2.549 236 A HA 0.816 5.135 4.320 -0.002 0.000 0.297 236 A C -1.049 176.590 177.584 0.092 0.000 1.061 236 A CA -0.308 51.733 52.037 0.007 0.000 0.690 236 A CB 1.693 20.744 19.000 0.085 0.000 1.287 236 A HN 1.971 nan 8.150 nan 0.000 0.402 237 Q N 0.270 120.070 119.800 -0.000 0.000 2.359 237 Q HA 0.706 5.045 4.340 -0.002 0.000 0.274 237 Q C -1.767 174.357 176.000 0.206 0.000 1.074 237 Q CA -0.619 55.254 55.803 0.117 0.000 0.810 237 Q CB 1.697 30.480 28.738 0.074 0.000 1.342 237 Q HN 0.959 nan 8.270 nan 0.000 0.427 238 Y N 1.026 121.440 120.300 0.191 0.000 2.391 238 Y HA 0.747 5.296 4.550 -0.002 0.000 0.341 238 Y C -1.415 174.588 175.900 0.172 0.000 0.965 238 Y CA -0.378 57.878 58.100 0.261 0.000 1.067 238 Y CB 2.515 41.154 38.460 0.297 0.000 1.199 238 Y HN 0.843 nan 8.280 nan 0.000 0.450 239 T N 6.238 120.429 114.554 -0.605 0.000 2.881 239 T HA 0.289 4.638 4.350 -0.002 0.000 0.290 239 T C -1.473 172.888 174.700 -0.566 0.000 1.000 239 T CA -0.700 61.166 62.100 -0.391 0.000 0.978 239 T CB 1.557 70.341 68.868 -0.139 0.000 0.997 239 T HN 0.653 nan 8.240 nan 0.000 0.443 240 Q N 2.218 121.865 119.800 -0.256 0.000 2.322 240 Q HA 0.633 4.972 4.340 -0.002 0.000 0.265 240 Q C -0.581 175.398 176.000 -0.036 0.000 0.985 240 Q CA -0.631 55.087 55.803 -0.143 0.000 0.849 240 Q CB 1.001 29.779 28.738 0.066 0.000 1.274 240 Q HN 0.804 nan 8.270 nan 0.000 0.449 241 T N 0.520 114.942 114.554 -0.219 0.000 2.908 241 T HA 0.599 4.947 4.350 -0.002 0.000 0.290 241 T C -1.123 173.311 174.700 -0.444 0.000 1.034 241 T CA -0.525 61.482 62.100 -0.155 0.000 1.010 241 T CB 0.889 69.724 68.868 -0.055 0.000 1.068 241 T HN 0.457 nan 8.240 nan 0.000 0.481 242 Y N 1.176 121.501 120.300 0.041 0.000 2.329 242 Y HA 0.430 4.979 4.550 -0.002 0.000 0.328 242 Y C 0.629 176.496 175.900 -0.055 0.000 0.992 242 Y CA -1.060 57.053 58.100 0.023 0.000 1.151 242 Y CB 1.379 39.864 38.460 0.042 0.000 1.150 242 Y HN 0.809 nan 8.280 nan 0.000 0.450 243 N N 1.349 120.101 118.700 0.085 0.000 2.725 243 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 243 N C 0.364 175.777 175.510 -0.163 0.000 1.103 243 N CA 1.093 54.138 53.050 -0.010 0.000 0.707 243 N CB -0.820 37.608 38.487 -0.098 0.000 1.043 243 N HN 0.804 nan 8.380 nan 0.000 0.553 244 A N -1.545 121.285 122.820 0.017 0.000 2.242 244 A HA 0.187 4.506 4.320 -0.002 0.000 0.205 244 A C 0.730 178.580 177.584 0.444 0.000 1.353 244 A CA 0.443 52.527 52.037 0.078 0.000 1.005 244 A CB 0.558 19.513 19.000 -0.074 0.000 1.127 244 A HN 0.151 nan 8.150 nan 0.000 0.498 245 T N 2.016 116.778 114.554 0.347 0.000 2.743 245 T HA 0.386 4.735 4.350 -0.002 0.000 0.293 245 T C 0.076 174.941 174.700 0.274 0.000 0.945 245 T CA -0.283 61.983 62.100 0.278 0.000 1.030 245 T CB 0.688 69.645 68.868 0.149 0.000 0.912 245 T HN 0.335 nan 8.240 nan 0.000 0.483 246 R N 1.842 122.423 120.500 0.134 0.000 2.590 246 R HA 0.323 4.662 4.340 -0.002 0.000 0.274 246 R C -0.456 175.787 176.300 -0.095 0.000 1.061 246 R CA -0.273 55.729 56.100 -0.163 0.000 1.081 246 R CB 0.492 30.649 30.300 -0.239 0.000 0.984 246 R HN 0.350 nan 8.270 nan 0.000 0.448 247 V N 4.292 124.120 119.914 -0.144 0.000 2.220 247 V HA 0.226 4.344 4.120 -0.002 0.000 0.265 247 V C 1.130 177.117 176.094 -0.179 0.000 1.078 247 V CA 0.280 62.533 62.300 -0.079 0.000 0.872 247 V CB 0.184 32.026 31.823 0.032 0.000 1.121 247 V HN 1.163 nan 8.190 nan 0.000 0.460 248 G N 4.584 113.271 108.800 -0.187 0.000 2.684 248 G HA2 -0.383 3.575 3.960 -0.002 0.000 0.332 248 G HA3 -0.383 3.575 3.960 -0.002 0.000 0.332 248 G C 1.248 176.023 174.900 -0.209 0.000 1.306 248 G CA 1.002 45.980 45.100 -0.205 0.000 1.002 248 G HN 1.257 nan 8.290 nan 0.000 0.545 249 S N -0.044 115.548 115.700 -0.180 0.000 2.575 249 S HA 0.358 4.827 4.470 -0.002 0.000 0.215 249 S C 2.265 176.816 174.600 -0.082 0.000 0.966 249 S CA 1.046 59.167 58.200 -0.132 0.000 0.911 249 S CB 0.171 63.312 63.200 -0.098 0.000 0.780 249 S HN 0.568 nan 8.310 nan 0.000 0.514 250 L N 0.850 122.011 121.223 -0.104 0.000 2.313 250 L HA 0.315 4.653 4.340 -0.002 0.000 0.214 250 L C 1.731 178.651 176.870 0.084 0.000 1.119 250 L CA 0.699 55.532 54.840 -0.011 0.000 0.809 250 L CB -0.698 41.339 42.059 -0.036 0.000 0.933 250 L HN 0.687 nan 8.230 nan 0.000 0.449 251 G N -1.781 106.962 108.800 -0.095 0.000 2.217 251 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.126 251 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.126 251 G C -1.676 172.954 174.900 -0.451 0.000 1.293 251 G CA -0.683 44.273 45.100 -0.240 0.000 1.219 251 G HN -0.021 nan 8.290 nan 0.000 0.477 252 W N 0.585 121.960 121.300 0.125 0.000 2.902 252 W HA 0.708 5.367 4.660 -0.002 0.000 0.346 252 W C 0.171 176.754 176.519 0.107 0.000 1.139 252 W CA -0.383 57.027 57.345 0.108 0.000 1.139 252 W CB 2.131 31.661 29.460 0.116 0.000 1.439 252 W HN 0.980 nan 8.180 nan 0.000 0.558 253 A N 1.996 125.009 122.820 0.320 0.000 2.309 253 A HA 0.185 4.504 4.320 -0.002 0.000 0.290 253 A C 0.964 178.652 177.584 0.173 0.000 1.206 253 A CA -0.295 51.861 52.037 0.198 0.000 0.850 253 A CB 0.221 19.298 19.000 0.128 0.000 1.118 253 A HN 0.661 nan 8.150 nan 0.000 0.523 254 N N 1.217 120.011 118.700 0.156 0.000 2.091 254 N HA -0.116 4.623 4.740 -0.002 0.000 0.193 254 N C 0.200 175.774 175.510 0.107 0.000 1.021 254 N CA 1.472 54.606 53.050 0.140 0.000 0.862 254 N CB -0.043 38.523 38.487 0.131 0.000 1.018 254 N HN 0.668 nan 8.380 nan 0.000 0.429 255 K N -0.572 119.850 120.400 0.036 0.000 2.501 255 K HA 0.637 4.956 4.320 -0.002 0.000 0.252 255 K C -1.484 175.060 176.600 -0.094 0.000 0.934 255 K CA -0.521 55.695 56.287 -0.118 0.000 0.797 255 K CB 2.849 35.295 32.500 -0.090 0.000 1.270 255 K HN 0.010 nan 8.250 nan 0.000 0.431 256 A N 2.459 125.182 122.820 -0.163 0.000 2.498 256 A HA 0.540 4.859 4.320 -0.002 0.000 0.298 256 A C -1.574 175.945 177.584 -0.109 0.000 1.075 256 A CA -0.723 51.267 52.037 -0.078 0.000 0.714 256 A CB 1.668 20.658 19.000 -0.017 0.000 1.299 256 A HN 0.647 nan 8.150 nan 0.000 0.407 257 Q N 1.519 121.297 119.800 -0.037 0.000 2.309 257 Q HA 0.397 4.736 4.340 -0.002 0.000 0.270 257 Q C -1.332 174.673 176.000 0.008 0.000 1.023 257 Q CA -0.806 54.979 55.803 -0.030 0.000 0.758 257 Q CB 1.932 30.759 28.738 0.148 0.000 1.247 257 Q HN 0.687 nan 8.270 nan 0.000 0.455 258 N N 2.159 120.794 118.700 -0.108 0.000 2.361 258 N HA 0.566 5.305 4.740 -0.002 0.000 0.302 258 N C -1.521 174.075 175.510 0.144 0.000 1.074 258 N CA -0.328 52.735 53.050 0.021 0.000 0.850 258 N CB 1.685 40.173 38.487 0.002 0.000 1.228 258 N HN 0.462 nan 8.380 nan 0.000 0.491 259 F N 0.535 120.541 119.950 0.093 0.000 2.581 259 F HA 0.401 4.927 4.527 -0.001 0.000 0.311 259 F C -1.113 174.768 175.800 0.135 0.000 1.113 259 F CA -0.582 57.533 58.000 0.191 0.000 0.935 259 F CB 1.578 40.756 39.000 0.297 0.000 1.232 259 F HN 0.370 nan 8.300 nan 0.000 0.445 260 E N 4.374 124.164 120.200 -0.684 0.000 2.292 260 E HA 0.784 5.133 4.350 -0.002 0.000 0.272 260 E C -1.557 174.601 176.600 -0.737 0.000 0.881 260 E CA -1.275 54.809 56.400 -0.526 0.000 0.754 260 E CB 2.242 31.827 29.700 -0.193 0.000 1.201 260 E HN 0.738 nan 8.360 nan 0.000 0.425 261 A N 1.820 124.383 122.820 -0.427 0.000 2.515 261 A HA 0.791 5.110 4.320 -0.002 0.000 0.298 261 A C -1.532 176.046 177.584 -0.011 0.000 1.059 261 A CA -0.718 51.202 52.037 -0.196 0.000 0.698 261 A CB 2.123 21.076 19.000 -0.078 0.000 1.289 261 A HN 0.365 nan 8.150 nan 0.000 0.404 262 V N 0.285 120.223 119.914 0.040 0.000 3.012 262 V HA 0.877 4.996 4.120 -0.002 0.000 0.307 262 V C -0.903 175.255 176.094 0.107 0.000 1.166 262 V CA 0.214 62.572 62.300 0.096 0.000 0.974 262 V CB 1.981 33.886 31.823 0.137 0.000 1.040 262 V HN 2.159 nan 8.190 nan 0.000 0.428 263 A N 5.395 128.288 122.820 0.123 0.000 2.381 263 A HA 0.905 5.224 4.320 -0.002 0.000 0.299 263 A C -0.975 176.698 177.584 0.147 0.000 1.049 263 A CA -0.574 51.535 52.037 0.120 0.000 0.715 263 A CB 1.741 20.796 19.000 0.091 0.000 1.222 263 A HN 0.838 nan 8.150 nan 0.000 0.428 264 Q N 0.370 120.274 119.800 0.174 0.000 2.421 264 Q HA 0.574 4.913 4.340 -0.002 0.000 0.280 264 Q C -1.978 174.117 176.000 0.157 0.000 1.085 264 Q CA -0.694 55.202 55.803 0.155 0.000 0.807 264 Q CB 3.043 31.856 28.738 0.124 0.000 1.405 264 Q HN 0.736 nan 8.270 nan 0.000 0.419 265 Y N 0.874 121.149 120.300 -0.041 0.000 2.442 265 Y HA 0.328 4.878 4.550 0.000 0.000 0.344 265 Y C -1.277 174.485 175.900 -0.230 0.000 0.976 265 Y CA -0.728 57.267 58.100 -0.174 0.000 1.040 265 Y CB 2.126 40.411 38.460 -0.292 0.000 1.228 265 Y HN 0.543 nan 8.280 nan 0.000 0.451 266 Q N 5.262 124.500 119.800 -0.936 0.000 2.398 266 Q HA 0.397 4.736 4.340 -0.002 0.000 0.251 266 Q C -1.881 173.621 176.000 -0.830 0.000 0.999 266 Q CA -0.235 55.179 55.803 -0.648 0.000 0.874 266 Q CB 0.161 28.621 28.738 -0.463 0.000 1.215 266 Q HN 0.559 nan 8.270 nan 0.000 0.470 267 F N 2.389 122.096 119.950 -0.405 0.000 2.429 267 F HA 0.074 4.600 4.527 -0.003 0.000 0.348 267 F C 1.563 177.115 175.800 -0.413 0.000 1.109 267 F CA 0.036 57.819 58.000 -0.362 0.000 1.232 267 F CB 0.771 39.360 39.000 -0.684 0.000 1.157 267 F HN 0.705 nan 8.300 nan 0.000 0.564 268 D N 2.325 122.724 120.400 -0.002 0.000 2.182 268 D HA -0.282 4.357 4.640 -0.002 0.000 0.201 268 D C 1.629 177.953 176.300 0.039 0.000 0.986 268 D CA 1.492 55.499 54.000 0.011 0.000 0.847 268 D CB -0.984 39.876 40.800 0.100 0.000 0.942 268 D HN 0.561 nan 8.370 nan 0.000 0.467 269 F N -1.139 118.900 119.950 0.147 0.000 2.748 269 F HA 0.445 4.971 4.527 -0.002 0.000 0.299 269 F C 1.675 177.536 175.800 0.102 0.000 1.154 269 F CA 0.267 58.342 58.000 0.126 0.000 1.446 269 F CB 0.137 39.218 39.000 0.134 0.000 1.112 269 F HN 0.173 nan 8.300 nan 0.000 0.584 270 G N 0.584 109.210 108.800 -0.289 0.000 2.336 270 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.194 270 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.194 270 G C -0.371 174.327 174.900 -0.337 0.000 0.999 270 G CA -0.184 44.700 45.100 -0.360 0.000 0.669 270 G HN 0.411 nan 8.290 nan 0.000 0.482 271 L N 1.665 122.715 121.223 -0.289 0.000 2.349 271 L HA 0.787 5.126 4.340 -0.002 0.000 0.275 271 L C 0.599 177.535 176.870 0.110 0.000 1.115 271 L CA -0.451 54.405 54.840 0.027 0.000 0.820 271 L CB 0.929 43.078 42.059 0.149 0.000 1.135 271 L HN 0.217 nan 8.230 nan 0.000 0.445 272 R N 6.875 127.464 120.500 0.149 0.000 2.443 272 R HA 0.443 4.782 4.340 -0.002 0.000 0.287 272 R C -2.663 173.739 176.300 0.170 0.000 1.425 272 R CA -1.705 54.486 56.100 0.152 0.000 1.300 272 R CB 0.889 31.292 30.300 0.171 0.000 1.129 272 R HN 0.464 nan 8.270 nan 0.000 0.577 273 P HA 0.051 nan 4.420 nan 0.000 0.272 273 P C -0.906 176.495 177.300 0.169 0.000 1.223 273 P CA -0.134 63.096 63.100 0.217 0.000 0.784 273 P CB 1.649 33.521 31.700 0.286 0.000 0.923 274 S N 1.332 117.121 115.700 0.149 0.000 2.548 274 S HA 0.604 5.073 4.470 -0.002 0.000 0.276 274 S C -1.598 173.084 174.600 0.138 0.000 1.129 274 S CA -0.631 57.648 58.200 0.131 0.000 0.931 274 S CB 0.489 63.751 63.200 0.102 0.000 1.068 274 S HN 0.348 nan 8.310 nan 0.000 0.480 275 L N 4.291 125.593 121.223 0.132 0.000 2.385 275 L HA 0.990 5.329 4.340 -0.002 0.000 0.273 275 L C -0.693 176.253 176.870 0.126 0.000 0.990 275 L CA 0.029 54.947 54.840 0.131 0.000 0.821 275 L CB 1.552 43.684 42.059 0.121 0.000 1.279 275 L HN 0.903 nan 8.230 nan 0.000 0.412 276 A N 3.793 126.690 122.820 0.128 0.000 2.572 276 A HA 0.713 5.032 4.320 -0.002 0.000 0.295 276 A C -2.300 175.352 177.584 0.114 0.000 1.072 276 A CA -0.461 51.639 52.037 0.106 0.000 0.691 276 A CB 1.263 20.310 19.000 0.078 0.000 1.291 276 A HN 0.733 nan 8.150 nan 0.000 0.404 277 Y N 0.902 121.170 120.300 -0.053 0.000 2.406 277 Y HA 0.701 5.250 4.550 -0.002 0.000 0.340 277 Y C -1.841 173.954 175.900 -0.176 0.000 0.975 277 Y CA -0.822 57.229 58.100 -0.082 0.000 1.056 277 Y CB 1.549 40.038 38.460 0.047 0.000 1.210 277 Y HN 0.623 nan 8.280 nan 0.000 0.448 278 L N 5.983 126.663 121.223 -0.905 0.000 2.408 278 L HA 0.594 4.933 4.340 -0.002 0.000 0.268 278 L C -1.234 175.203 176.870 -0.722 0.000 0.986 278 L CA -0.480 53.941 54.840 -0.697 0.000 0.820 278 L CB 2.336 43.917 42.059 -0.797 0.000 1.303 278 L HN 0.727 nan 8.230 nan 0.000 0.411 279 Q N 0.963 120.620 119.800 -0.239 0.000 2.377 279 Q HA 0.805 5.144 4.340 -0.002 0.000 0.279 279 Q C -1.408 174.618 176.000 0.043 0.000 1.049 279 Q CA -0.815 54.940 55.803 -0.080 0.000 0.825 279 Q CB 2.278 31.070 28.738 0.090 0.000 1.401 279 Q HN 0.407 nan 8.270 nan 0.000 0.404 280 S N 1.100 116.823 115.700 0.038 0.000 2.672 280 S HA 0.494 4.963 4.470 -0.002 0.000 0.291 280 S C -1.530 173.107 174.600 0.061 0.000 1.145 280 S CA -0.655 57.579 58.200 0.056 0.000 1.013 280 S CB 0.914 64.138 63.200 0.041 0.000 1.017 280 S HN 0.521 nan 8.310 nan 0.000 0.487 281 K N 2.985 123.422 120.400 0.062 0.000 2.358 281 K HA 0.491 4.810 4.320 -0.002 0.000 0.260 281 K C 0.093 176.708 176.600 0.025 0.000 0.956 281 K CA -0.749 55.566 56.287 0.046 0.000 0.834 281 K CB 1.803 34.339 32.500 0.060 0.000 1.102 281 K HN 0.668 nan 8.250 nan 0.000 0.431 282 G N 2.790 111.594 108.800 0.006 0.000 2.367 282 G HA2 0.357 4.316 3.960 -0.002 0.000 0.314 282 G HA3 0.357 4.316 3.960 -0.002 0.000 0.314 282 G C -0.636 174.253 174.900 -0.018 0.000 1.130 282 G CA -0.488 44.611 45.100 -0.000 0.000 0.864 282 G HN 0.401 nan 8.290 nan 0.000 0.486 283 K N 0.830 121.231 120.400 0.002 0.000 2.375 283 K HA 0.290 4.609 4.320 -0.002 0.000 0.249 283 K C -0.152 176.468 176.600 0.034 0.000 0.942 283 K CA -1.062 55.231 56.287 0.010 0.000 0.806 283 K CB 2.020 34.530 32.500 0.016 0.000 1.227 283 K HN 0.583 nan 8.250 nan 0.000 0.430 284 N N 1.632 120.354 118.700 0.037 0.000 2.714 284 N HA -0.191 4.548 4.740 -0.002 0.000 0.253 284 N C -0.076 175.484 175.510 0.083 0.000 1.024 284 N CA 0.198 53.282 53.050 0.057 0.000 0.726 284 N CB -1.035 37.491 38.487 0.065 0.000 0.908 284 N HN 0.666 nan 8.380 nan 0.000 0.542 285 L N -0.486 120.791 121.223 0.089 0.000 2.291 285 L HA 0.152 4.491 4.340 -0.002 0.000 0.214 285 L C 1.725 178.717 176.870 0.203 0.000 1.120 285 L CA 0.787 55.713 54.840 0.144 0.000 0.799 285 L CB -0.882 41.251 42.059 0.123 0.000 0.925 285 L HN 0.682 nan 8.230 nan 0.000 0.446 286 G N -0.319 108.580 108.800 0.166 0.000 2.756 286 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.678 286 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.678 286 G C 0.256 175.228 174.900 0.120 0.000 1.349 286 G CA -0.106 45.074 45.100 0.134 0.000 0.847 286 G HN 0.299 nan 8.290 nan 0.000 0.548 287 R N -1.119 119.393 120.500 0.020 0.000 3.878 287 R HA -0.105 4.234 4.340 -0.002 0.000 0.330 287 R C 1.723 177.835 176.300 -0.314 0.000 1.186 287 R CA 2.537 58.568 56.100 -0.115 0.000 0.885 287 R CB -1.484 28.774 30.300 -0.070 0.000 1.377 287 R HN 2.918 nan 8.270 nan 0.000 0.523 288 G N -2.042 106.656 108.800 -0.171 0.000 2.179 288 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.260 288 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.260 288 G C 0.309 175.132 174.900 -0.128 0.000 0.977 288 G CA 0.498 45.499 45.100 -0.165 0.000 0.641 288 G HN 0.371 nan 8.290 nan 0.000 0.533 289 Y N 0.749 121.054 120.300 0.009 0.000 2.395 289 Y HA 0.209 4.758 4.550 -0.002 0.000 0.293 289 Y C 1.994 177.828 175.900 -0.110 0.000 1.123 289 Y CA 0.331 58.399 58.100 -0.053 0.000 1.227 289 Y CB -0.075 38.355 38.460 -0.049 0.000 1.012 289 Y HN 0.348 nan 8.280 nan 0.000 0.552 290 D N -0.735 119.713 120.400 0.080 0.000 3.528 290 D HA -0.251 4.388 4.640 -0.002 0.000 0.163 290 D C -0.657 175.634 176.300 -0.016 0.000 1.069 290 D CA 1.631 55.646 54.000 0.024 0.000 1.082 290 D CB -1.024 39.780 40.800 0.007 0.000 0.538 290 D HN 0.128 nan 8.370 nan 0.000 0.579 291 D N 2.081 122.457 120.400 -0.041 0.000 2.210 291 D HA 0.535 5.173 4.640 -0.002 0.000 0.249 291 D C -0.022 176.185 176.300 -0.156 0.000 1.078 291 D CA 0.231 54.188 54.000 -0.073 0.000 0.875 291 D CB 0.857 41.636 40.800 -0.035 0.000 1.175 291 D HN 0.117 nan 8.370 nan 0.000 0.440 292 E N 0.994 121.058 120.200 -0.228 0.000 2.343 292 E HA 0.202 4.551 4.350 -0.002 0.000 0.278 292 E C -1.220 175.280 176.600 -0.167 0.000 0.910 292 E CA -0.739 55.449 56.400 -0.353 0.000 0.757 292 E CB 1.987 31.053 29.700 -1.056 0.000 1.218 292 E HN 0.233 nan 8.360 nan 0.000 0.435 293 D N 2.317 122.685 120.400 -0.054 0.000 2.383 293 D HA 0.166 4.805 4.640 -0.002 0.000 0.252 293 D C 1.185 177.573 176.300 0.148 0.000 1.166 293 D CA 0.082 54.109 54.000 0.046 0.000 0.879 293 D CB 1.091 41.927 40.800 0.061 0.000 1.164 293 D HN 0.386 nan 8.370 nan 0.000 0.462 294 I N 1.343 121.993 120.570 0.134 0.000 2.731 294 I HA 0.028 4.197 4.170 -0.002 0.000 0.260 294 I C 0.538 176.706 176.117 0.086 0.000 1.138 294 I CA 0.387 61.785 61.300 0.162 0.000 1.461 294 I CB 0.270 38.341 38.000 0.118 0.000 1.128 294 I HN 0.156 nan 8.210 nan 0.000 0.438 295 L N 0.458 121.718 121.223 0.062 0.000 2.513 295 L HA 0.476 4.815 4.340 -0.002 0.000 0.261 295 L C -1.112 175.765 176.870 0.010 0.000 0.945 295 L CA -0.292 54.575 54.840 0.046 0.000 0.848 295 L CB 1.785 43.863 42.059 0.032 0.000 1.334 295 L HN -0.098 nan 8.230 nan 0.000 0.407 296 K N 4.220 124.632 120.400 0.019 0.000 2.670 296 K HA 0.452 4.771 4.320 -0.002 0.000 0.274 296 K C -2.217 174.369 176.600 -0.024 0.000 1.068 296 K CA -0.533 55.705 56.287 -0.082 0.000 0.967 296 K CB 1.046 33.545 32.500 -0.000 0.000 1.297 296 K HN 0.616 nan 8.250 nan 0.000 0.477 297 Y N -0.568 119.536 120.300 -0.328 0.000 2.609 297 Y HA 0.656 5.204 4.550 -0.002 0.000 0.336 297 Y C -1.618 174.111 175.900 -0.285 0.000 1.129 297 Y CA -1.228 56.713 58.100 -0.264 0.000 1.040 297 Y CB 1.035 39.352 38.460 -0.239 0.000 1.310 297 Y HN -0.044 nan 8.280 nan 0.000 0.460 298 V N 1.808 121.755 119.914 0.055 0.000 2.547 298 V HA 0.399 4.517 4.120 -0.002 0.000 0.299 298 V C -1.164 175.022 176.094 0.153 0.000 1.040 298 V CA -0.419 61.935 62.300 0.089 0.000 0.913 298 V CB 1.574 33.479 31.823 0.136 0.000 0.992 298 V HN 0.839 nan 8.190 nan 0.000 0.449 299 D N 2.438 122.939 120.400 0.169 0.000 2.481 299 D HA 0.526 5.165 4.640 -0.002 0.000 0.246 299 D C -1.214 175.191 176.300 0.175 0.000 1.109 299 D CA -0.178 53.952 54.000 0.216 0.000 0.845 299 D CB 1.944 42.937 40.800 0.321 0.000 1.160 299 D HN 0.402 nan 8.370 nan 0.000 0.534 300 V N 3.691 123.714 119.914 0.181 0.000 2.495 300 V HA 0.988 5.107 4.120 -0.002 0.000 0.298 300 V C -0.019 176.217 176.094 0.236 0.000 1.031 300 V CA 0.159 62.578 62.300 0.198 0.000 0.871 300 V CB 0.981 32.925 31.823 0.201 0.000 0.988 300 V HN 0.658 nan 8.190 nan 0.000 0.432 301 G N 4.127 113.043 108.800 0.194 0.000 2.606 301 G HA2 0.924 4.883 3.960 -0.002 0.000 0.300 301 G HA3 0.924 4.883 3.960 -0.002 0.000 0.300 301 G C -1.310 173.680 174.900 0.151 0.000 1.360 301 G CA -0.189 45.020 45.100 0.182 0.000 0.783 301 G HN 1.617 nan 8.290 nan 0.000 0.484 302 A N -0.773 122.132 122.820 0.141 0.000 2.589 302 A HA 0.846 5.165 4.320 -0.002 0.000 0.296 302 A C -0.666 176.979 177.584 0.102 0.000 1.062 302 A CA -0.413 51.700 52.037 0.125 0.000 0.686 302 A CB 1.636 20.723 19.000 0.144 0.000 1.282 302 A HN 1.032 nan 8.150 nan 0.000 0.404 303 T N 1.318 115.886 114.554 0.023 0.000 2.829 303 T HA 0.550 4.899 4.350 -0.002 0.000 0.280 303 T C -1.378 173.204 174.700 -0.196 0.000 0.999 303 T CA -0.054 61.973 62.100 -0.121 0.000 0.983 303 T CB 0.967 69.608 68.868 -0.379 0.000 0.968 303 T HN 0.553 nan 8.240 nan 0.000 0.446 304 Y N 2.766 122.861 120.300 -0.342 0.000 2.328 304 Y HA 0.505 5.055 4.550 -0.000 0.000 0.337 304 Y C -1.476 174.113 175.900 -0.518 0.000 0.966 304 Y CA -1.313 56.569 58.100 -0.364 0.000 1.136 304 Y CB 0.632 38.897 38.460 -0.324 0.000 1.170 304 Y HN 0.605 nan 8.280 nan 0.000 0.470 305 Y N 7.304 127.133 120.300 -0.785 0.000 2.404 305 Y HA 0.207 4.756 4.550 -0.001 0.000 0.344 305 Y C 0.290 175.807 175.900 -0.638 0.000 0.970 305 Y CA -0.451 57.355 58.100 -0.490 0.000 1.180 305 Y CB 0.256 38.530 38.460 -0.310 0.000 1.138 305 Y HN 0.698 nan 8.280 nan 0.000 0.510 306 F N 1.208 121.119 119.950 -0.065 0.000 2.146 306 F HA -0.152 4.372 4.527 -0.004 0.000 0.298 306 F C 0.839 176.661 175.800 0.038 0.000 1.096 306 F CA 1.064 59.095 58.000 0.052 0.000 1.275 306 F CB -0.079 39.019 39.000 0.164 0.000 1.008 306 F HN 0.577 nan 8.300 nan 0.000 0.480 307 N N -2.340 116.505 118.700 0.242 0.000 3.387 307 N HA 0.092 4.831 4.740 -0.002 0.000 0.294 307 N C -0.225 175.346 175.510 0.101 0.000 1.519 307 N CA -0.818 52.309 53.050 0.127 0.000 0.875 307 N CB 0.322 38.883 38.487 0.123 0.000 1.657 307 N HN -0.240 nan 8.380 nan 0.000 0.527 308 K N -0.651 119.767 120.400 0.031 0.000 2.360 308 K HA 0.009 4.328 4.320 -0.002 0.000 0.201 308 K C 0.171 176.777 176.600 0.010 0.000 1.046 308 K CA 1.584 57.867 56.287 -0.006 0.000 0.945 308 K CB -0.446 32.032 32.500 -0.037 0.000 0.750 308 K HN 0.455 nan 8.250 nan 0.000 0.464 309 N N -0.751 117.967 118.700 0.030 0.000 2.250 309 N HA 0.074 4.813 4.740 -0.002 0.000 0.190 309 N C -0.404 175.094 175.510 -0.021 0.000 1.116 309 N CA 0.033 53.048 53.050 -0.058 0.000 0.881 309 N CB 0.544 38.998 38.487 -0.056 0.000 1.006 309 N HN -0.037 nan 8.380 nan 0.000 0.491 310 M N 0.660 120.350 119.600 0.149 0.000 2.326 310 M HA 0.451 4.930 4.480 -0.002 0.000 0.292 310 M C -1.547 174.996 176.300 0.404 0.000 1.081 310 M CA -0.557 54.894 55.300 0.251 0.000 0.919 310 M CB 1.814 34.546 32.600 0.221 0.000 1.634 310 M HN 0.058 nan 8.290 nan 0.000 0.451 311 S N 1.657 117.575 115.700 0.364 0.000 2.625 311 S HA 0.923 5.391 4.470 -0.002 0.000 0.271 311 S C -0.983 173.780 174.600 0.271 0.000 1.161 311 S CA -0.722 57.645 58.200 0.278 0.000 0.820 311 S CB 2.048 65.264 63.200 0.026 0.000 1.137 311 S HN 0.814 nan 8.310 nan 0.000 0.470 312 T N 0.798 115.450 114.554 0.163 0.000 2.900 312 T HA 0.760 5.109 4.350 -0.002 0.000 0.303 312 T C -1.954 172.793 174.700 0.079 0.000 1.142 312 T CA -0.599 61.562 62.100 0.102 0.000 1.007 312 T CB 1.103 70.097 68.868 0.211 0.000 1.156 312 T HN 1.150 nan 8.240 nan 0.000 0.490 313 Y N 0.550 120.864 120.300 0.024 0.000 2.638 313 Y HA 0.835 5.383 4.550 -0.003 0.000 0.335 313 Y C -1.692 174.236 175.900 0.046 0.000 1.155 313 Y CA -1.323 56.779 58.100 0.005 0.000 1.046 313 Y CB 1.133 39.572 38.460 -0.034 0.000 1.303 313 Y HN 0.504 nan 8.280 nan 0.000 0.460 314 V N 1.774 121.878 119.914 0.317 0.000 2.709 314 V HA 0.637 4.755 4.120 -0.002 0.000 0.308 314 V C -1.873 174.390 176.094 0.282 0.000 1.062 314 V CA -0.224 62.236 62.300 0.267 0.000 0.901 314 V CB 1.778 33.693 31.823 0.154 0.000 1.003 314 V HN 0.912 nan 8.190 nan 0.000 0.425 315 D N 4.217 124.789 120.400 0.287 0.000 2.896 315 D HA 0.348 4.987 4.640 -0.002 0.000 0.241 315 D C -2.009 174.565 176.300 0.456 0.000 1.188 315 D CA -0.122 54.045 54.000 0.278 0.000 0.879 315 D CB 1.828 42.669 40.800 0.069 0.000 1.553 315 D HN 0.506 nan 8.370 nan 0.000 0.515 316 Y N 3.190 123.646 120.300 0.260 0.000 2.388 316 Y HA 0.319 4.868 4.550 -0.002 0.000 0.328 316 Y C -0.605 175.375 175.900 0.132 0.000 0.963 316 Y CA -1.157 57.057 58.100 0.191 0.000 1.240 316 Y CB 0.872 39.407 38.460 0.125 0.000 1.118 316 Y HN 0.226 nan 8.280 nan 0.000 0.484 317 K N 7.718 128.081 120.400 -0.061 0.000 2.310 317 K HA 0.376 4.695 4.320 -0.002 0.000 0.290 317 K C -1.008 175.283 176.600 -0.516 0.000 1.077 317 K CA -0.215 55.806 56.287 -0.443 0.000 0.922 317 K CB 0.086 31.933 32.500 -1.088 0.000 1.057 317 K HN 0.761 nan 8.250 nan 0.000 0.479 318 I N 4.555 124.854 120.570 -0.452 0.000 2.287 318 I HA 0.047 4.216 4.170 -0.002 0.000 0.290 318 I C 0.151 176.169 176.117 -0.166 0.000 1.069 318 I CA -0.607 60.451 61.300 -0.403 0.000 1.237 318 I CB 0.529 38.316 38.000 -0.355 0.000 1.418 318 I HN 0.520 nan 8.210 nan 0.000 0.481 319 N N 7.041 125.642 118.700 -0.166 0.000 2.406 319 N HA 0.220 4.959 4.740 -0.002 0.000 0.251 319 N C 0.459 175.951 175.510 -0.030 0.000 1.069 319 N CA -0.056 52.935 53.050 -0.098 0.000 0.947 319 N CB 1.197 39.589 38.487 -0.159 0.000 1.111 319 N HN 0.576 nan 8.380 nan 0.000 0.497 320 L N 3.111 124.343 121.223 0.015 0.000 2.592 320 L HA 0.204 4.543 4.340 -0.002 0.000 0.227 320 L C 0.777 177.668 176.870 0.035 0.000 1.127 320 L CA 0.048 54.907 54.840 0.033 0.000 0.884 320 L CB -0.036 42.063 42.059 0.066 0.000 1.065 320 L HN 0.352 nan 8.230 nan 0.000 0.457 321 L N 0.585 121.824 121.223 0.027 0.000 2.456 321 L HA 0.089 4.428 4.340 -0.002 0.000 0.272 321 L C -0.180 176.707 176.870 0.029 0.000 1.189 321 L CA 0.107 54.968 54.840 0.035 0.000 0.846 321 L CB 0.380 42.457 42.059 0.031 0.000 1.111 321 L HN 0.044 nan 8.230 nan 0.000 0.475 322 D N 0.984 121.409 120.400 0.042 0.000 2.217 322 D HA 0.164 4.803 4.640 -0.002 0.000 0.248 322 D C -0.730 175.595 176.300 0.042 0.000 1.008 322 D CA -0.384 53.639 54.000 0.038 0.000 0.914 322 D CB 1.640 42.465 40.800 0.042 0.000 1.182 322 D HN 0.399 nan 8.370 nan 0.000 0.451 323 D N 0.491 120.910 120.400 0.031 0.000 2.343 323 D HA 0.236 4.875 4.640 -0.002 0.000 0.255 323 D C -0.411 175.917 176.300 0.047 0.000 1.187 323 D CA 0.003 54.020 54.000 0.028 0.000 0.875 323 D CB 0.245 41.054 40.800 0.016 0.000 1.136 323 D HN 0.344 nan 8.370 nan 0.000 0.469 324 N N 1.287 120.026 118.700 0.065 0.000 2.972 324 N HA 0.152 4.890 4.740 -0.002 0.000 0.262 324 N C 0.303 175.875 175.510 0.103 0.000 1.478 324 N CA -0.721 52.383 53.050 0.090 0.000 0.841 324 N CB 0.558 39.117 38.487 0.120 0.000 1.512 324 N HN 0.092 nan 8.380 nan 0.000 0.548 325 Q N -0.510 119.369 119.800 0.132 0.000 2.096 325 Q HA -0.017 4.322 4.340 -0.002 0.000 0.204 325 Q C 1.374 177.485 176.000 0.184 0.000 0.982 325 Q CA 1.811 57.700 55.803 0.144 0.000 0.850 325 Q CB -0.536 28.299 28.738 0.162 0.000 0.901 325 Q HN 0.640 nan 8.270 nan 0.000 0.422 326 F N 0.435 120.445 119.950 0.099 0.000 2.069 326 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 326 F C 2.199 177.943 175.800 -0.093 0.000 1.113 326 F CA 2.402 60.391 58.000 -0.018 0.000 1.214 326 F CB -1.007 37.949 39.000 -0.074 0.000 0.978 326 F HN 0.270 nan 8.300 nan 0.000 0.474 327 T N -1.288 113.133 114.554 -0.221 0.000 2.867 327 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 327 T C 2.070 176.623 174.700 -0.246 0.000 1.057 327 T CA 1.304 63.206 62.100 -0.330 0.000 1.136 327 T CB -0.591 68.221 68.868 -0.092 0.000 0.874 327 T HN 0.367 nan 8.240 nan 0.000 0.466 328 R N 1.268 121.693 120.500 -0.125 0.000 2.066 328 R HA -0.041 4.298 4.340 -0.002 0.000 0.232 328 R C 2.359 178.594 176.300 -0.107 0.000 1.131 328 R CA 1.657 57.706 56.100 -0.085 0.000 0.955 328 R CB -0.455 29.830 30.300 -0.024 0.000 0.851 328 R HN 0.400 nan 8.270 nan 0.000 0.432 329 D N 0.790 121.129 120.400 -0.101 0.000 2.133 329 D HA -0.163 4.476 4.640 -0.002 0.000 0.195 329 D C 1.631 177.821 176.300 -0.182 0.000 0.997 329 D CA 1.727 55.675 54.000 -0.086 0.000 0.840 329 D CB -0.179 40.633 40.800 0.019 0.000 0.947 329 D HN 0.297 nan 8.370 nan 0.000 0.452 330 A N -0.409 122.197 122.820 -0.358 0.000 2.169 330 A HA 0.381 4.700 4.320 -0.002 0.000 0.212 330 A C 1.766 179.193 177.584 -0.261 0.000 1.153 330 A CA 1.099 52.906 52.037 -0.384 0.000 0.756 330 A CB -0.206 18.382 19.000 -0.686 0.000 0.813 330 A HN 0.266 nan 8.150 nan 0.000 0.471 331 G N -0.595 108.078 108.800 -0.212 0.000 2.198 331 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.260 331 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.260 331 G C 0.016 174.823 174.900 -0.155 0.000 1.025 331 G CA 0.392 45.401 45.100 -0.152 0.000 0.769 331 G HN 0.476 nan 8.290 nan 0.000 0.507 332 I N 0.534 120.989 120.570 -0.192 0.000 2.371 332 I HA 0.167 4.336 4.170 -0.002 0.000 0.290 332 I C 0.727 176.774 176.117 -0.116 0.000 1.028 332 I CA -0.858 60.346 61.300 -0.160 0.000 1.345 332 I CB 1.002 38.891 38.000 -0.186 0.000 1.407 332 I HN 0.221 nan 8.210 nan 0.000 0.501 333 N N 3.816 122.455 118.700 -0.102 0.000 2.483 333 N HA 0.001 4.740 4.740 -0.002 0.000 0.264 333 N C 0.730 176.186 175.510 -0.091 0.000 1.197 333 N CA 0.262 53.256 53.050 -0.094 0.000 0.927 333 N CB 0.768 39.190 38.487 -0.108 0.000 1.065 333 N HN 0.707 nan 8.380 nan 0.000 0.461 334 T N -1.375 113.137 114.554 -0.070 0.000 3.040 334 T HA 0.223 4.572 4.350 -0.002 0.000 0.266 334 T C -0.174 174.491 174.700 -0.058 0.000 1.005 334 T CA -0.388 61.681 62.100 -0.053 0.000 0.906 334 T CB -0.017 68.837 68.868 -0.023 0.000 1.082 334 T HN 0.324 nan 8.240 nan 0.000 0.531 335 D N 2.584 122.942 120.400 -0.070 0.000 2.253 335 D HA 0.343 4.982 4.640 -0.002 0.000 0.249 335 D C -0.200 176.038 176.300 -0.103 0.000 1.049 335 D CA -0.459 53.507 54.000 -0.056 0.000 0.929 335 D CB 1.006 41.790 40.800 -0.026 0.000 1.176 335 D HN 0.157 nan 8.370 nan 0.000 0.437 336 N N 0.441 119.101 118.700 -0.067 0.000 2.415 336 N HA 0.280 5.019 4.740 -0.002 0.000 0.248 336 N C -0.175 175.302 175.510 -0.056 0.000 1.271 336 N CA 0.200 53.197 53.050 -0.088 0.000 0.913 336 N CB 0.802 39.310 38.487 0.035 0.000 1.129 336 N HN 0.317 nan 8.380 nan 0.000 0.444 337 I N 0.095 120.606 120.570 -0.099 0.000 2.619 337 I HA 0.281 4.450 4.170 -0.002 0.000 0.292 337 I C -0.865 175.383 176.117 0.218 0.000 1.100 337 I CA -0.994 60.291 61.300 -0.026 0.000 1.043 337 I CB 2.171 39.985 38.000 -0.310 0.000 1.239 337 I HN -0.044 nan 8.210 nan 0.000 0.420 338 V N 4.421 124.527 119.914 0.319 0.000 2.384 338 V HA 0.710 4.829 4.120 -0.002 0.000 0.287 338 V C 0.167 176.510 176.094 0.414 0.000 1.020 338 V CA -0.470 62.058 62.300 0.379 0.000 0.850 338 V CB 1.547 33.499 31.823 0.216 0.000 0.987 338 V HN 0.833 nan 8.190 nan 0.000 0.436 339 A N 6.279 129.298 122.820 0.330 0.000 2.317 339 A HA 0.906 5.224 4.320 -0.002 0.000 0.327 339 A C -0.883 176.889 177.584 0.313 0.000 1.178 339 A CA -0.523 51.675 52.037 0.269 0.000 0.817 339 A CB 0.819 19.804 19.000 -0.025 0.000 1.189 339 A HN 0.801 nan 8.150 nan 0.000 0.489 340 L N 2.485 123.889 121.223 0.301 0.000 2.349 340 L HA 0.702 5.041 4.340 -0.002 0.000 0.278 340 L C 0.418 177.241 176.870 -0.079 0.000 0.996 340 L CA -0.446 54.479 54.840 0.141 0.000 0.825 340 L CB 2.205 44.418 42.059 0.257 0.000 1.243 340 L HN 0.848 nan 8.230 nan 0.000 0.412 341 G N 2.865 111.348 108.800 -0.528 0.000 2.571 341 G HA2 0.666 4.625 3.960 -0.002 0.000 0.304 341 G HA3 0.666 4.625 3.960 -0.002 0.000 0.304 341 G C -2.106 172.469 174.900 -0.542 0.000 1.314 341 G CA -0.444 44.222 45.100 -0.723 0.000 0.975 341 G HN 0.300 nan 8.290 nan 0.000 0.485 342 L N 2.070 123.141 121.223 -0.253 0.000 2.376 342 L HA 0.746 5.085 4.340 -0.002 0.000 0.275 342 L C -0.951 175.900 176.870 -0.033 0.000 0.987 342 L CA -0.805 53.986 54.840 -0.083 0.000 0.828 342 L CB 2.014 44.059 42.059 -0.024 0.000 1.249 342 L HN 0.317 nan 8.230 nan 0.000 0.409 343 V N 5.408 125.351 119.914 0.049 0.000 2.444 343 V HA 0.370 4.488 4.120 -0.002 0.000 0.294 343 V C -1.101 175.081 176.094 0.147 0.000 1.022 343 V CA -0.702 61.645 62.300 0.078 0.000 0.850 343 V CB 1.425 33.311 31.823 0.105 0.000 0.992 343 V HN 0.655 nan 8.190 nan 0.000 0.426 344 Y N 5.460 125.782 120.300 0.036 0.000 2.330 344 Y HA 0.680 5.228 4.550 -0.004 0.000 0.336 344 Y C 0.041 175.997 175.900 0.095 0.000 1.036 344 Y CA -0.343 57.801 58.100 0.072 0.000 1.125 344 Y CB 1.354 39.853 38.460 0.064 0.000 1.194 344 Y HN 0.746 nan 8.280 nan 0.000 0.469 345 Q N 6.059 125.444 119.800 -0.692 0.000 2.456 345 Q HA 0.582 4.921 4.340 -0.002 0.000 0.284 345 Q C -1.863 173.845 176.000 -0.487 0.000 1.061 345 Q CA -0.908 54.615 55.803 -0.466 0.000 0.799 345 Q CB 2.895 31.506 28.738 -0.212 0.000 1.445 345 Q HN 0.674 nan 8.270 nan 0.000 0.411 346 F N 0.000 119.800 119.950 -0.251 0.000 2.286 346 F HA 0.000 4.521 4.527 -0.011 0.000 0.279 346 F CA 0.000 57.941 58.000 -0.098 0.000 1.383 346 F CB 0.000 39.011 39.000 0.018 0.000 1.145 346 F HN 0.000 nan 8.300 nan 0.000 0.574