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 1vde_1_A DATA FIRST_RESID 1 DATA SEQUENCE CFAKGTNVLM ADGSIECIEN IEVGNKVMGK DGRPREVIKL PRGRETMYSV DATA SEQUENCE VQKSQHRAHK SDSSREVPEL LKFTCNATHE LVVRTPRSVR RLXXXXXXXX DATA SEQUENCE XXEVITFEMG QKKAPDGRIV ELVKEVSKSY PISEGPERAN ELVESYRKAS DATA SEQUENCE NKAYFEWTIE ARDLSLLGSH VRKATYQTYA PILYENDHFF DYMQKSKFHL DATA SEQUENCE TIEGPKVLAY LLGLWIGDGL SDRATFSVDS RDTSLMERVT EYAEKLNLCA DATA SEQUENCE EYKDRKEPQV AKTVNLYSKV XXXXXXXXXL NTENPLWDAI VGLGFLKDGV DATA SEQUENCE KNIPSFLSTD NIGTRETFLA GLIDSDGYVT DEHGIKATIK TIHTSVRDGL DATA SEQUENCE VSLARSLGLV VSVNAEPAXX XXXXTKHKIS YAIYMSGGDV LLNVLSKCAG DATA SEQUENCE SKKFRPAPAA AFARECRGFY FELQELKEDD YYGITLSDDS DHQFLLANQV DATA SEQUENCE VVHN 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.512 174.990 -0.797 0.000 1.270 1 C CA 0.000 58.698 59.018 -0.533 0.000 1.963 1 C CB 0.000 27.561 27.740 -0.298 0.000 2.134 2 F N 1.246 121.237 119.950 0.069 0.000 2.585 2 F HA 0.866 5.394 4.527 0.001 0.000 0.350 2 F C 0.899 176.853 175.800 0.256 0.000 1.074 2 F CA -0.659 57.410 58.000 0.115 0.000 1.032 2 F CB 0.495 39.549 39.000 0.090 0.000 1.330 2 F HN 0.710 nan 8.300 nan 0.000 0.495 3 A N 0.512 123.594 122.820 0.436 0.000 2.366 3 A HA 0.288 4.609 4.320 0.002 0.000 0.249 3 A C 0.043 177.840 177.584 0.354 0.000 1.084 3 A CA -0.543 51.713 52.037 0.365 0.000 0.794 3 A CB 0.041 19.195 19.000 0.257 0.000 1.034 3 A HN 0.758 nan 8.150 nan 0.000 0.491 4 K N 0.027 120.613 120.400 0.310 0.000 2.401 4 K HA 0.362 4.683 4.320 0.002 0.000 0.278 4 K C 1.116 177.716 176.600 0.000 0.000 1.018 4 K CA 1.117 57.418 56.287 0.023 0.000 0.981 4 K CB -0.023 32.488 32.500 0.019 0.000 0.933 4 K HN 1.588 nan 8.250 nan 0.000 0.477 5 G N 2.295 111.050 108.800 -0.075 0.000 2.175 5 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 5 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 5 G C 0.039 174.924 174.900 -0.024 0.000 0.982 5 G CA 0.230 45.302 45.100 -0.047 0.000 0.641 5 G HN 0.657 nan 8.290 nan 0.000 0.527 6 T N 2.752 117.308 114.554 0.003 0.000 2.817 6 T HA 0.349 4.700 4.350 0.002 0.000 0.295 6 T C 0.327 174.982 174.700 -0.075 0.000 0.958 6 T CA -0.034 62.055 62.100 -0.019 0.000 1.157 6 T CB 0.450 69.304 68.868 -0.022 0.000 0.898 6 T HN 0.330 nan 8.240 nan 0.000 0.536 7 N N 3.038 121.690 118.700 -0.080 0.000 2.444 7 N HA 0.302 5.043 4.740 0.002 0.000 0.271 7 N C -0.405 175.043 175.510 -0.103 0.000 1.069 7 N CA -0.267 52.733 53.050 -0.084 0.000 0.965 7 N CB 1.378 39.822 38.487 -0.072 0.000 1.092 7 N HN 0.265 nan 8.380 nan 0.000 0.476 8 V N 2.461 122.327 119.914 -0.080 0.000 2.630 8 V HA 0.333 4.454 4.120 0.002 0.000 0.305 8 V C 0.578 176.652 176.094 -0.034 0.000 1.046 8 V CA -0.929 61.346 62.300 -0.042 0.000 0.934 8 V CB 2.229 34.040 31.823 -0.020 0.000 1.003 8 V HN 0.474 nan 8.190 nan 0.000 0.451 9 L N 5.185 126.405 121.223 -0.006 0.000 2.278 9 L HA 0.352 4.693 4.340 0.002 0.000 0.287 9 L C -0.145 176.703 176.870 -0.036 0.000 1.072 9 L CA -0.374 54.452 54.840 -0.024 0.000 0.819 9 L CB 1.006 43.056 42.059 -0.014 0.000 1.176 9 L HN 0.589 nan 8.230 nan 0.000 0.435 10 M N 2.793 122.351 119.600 -0.069 0.000 2.202 10 M HA 0.168 4.649 4.480 0.002 0.000 0.316 10 M C 1.296 177.501 176.300 -0.159 0.000 1.138 10 M CA -0.101 55.139 55.300 -0.100 0.000 1.151 10 M CB 0.470 33.014 32.600 -0.093 0.000 1.422 10 M HN 0.639 nan 8.290 nan 0.000 0.471 11 A N 1.020 123.731 122.820 -0.183 0.000 2.131 11 A HA -0.154 4.167 4.320 0.002 0.000 0.220 11 A C 1.107 178.388 177.584 -0.506 0.000 1.158 11 A CA 1.895 53.762 52.037 -0.283 0.000 0.665 11 A CB -0.858 18.022 19.000 -0.200 0.000 0.795 11 A HN 0.853 nan 8.150 nan 0.000 0.460 12 D N -2.878 117.315 120.400 -0.345 0.000 2.340 12 D HA 0.300 4.941 4.640 0.002 0.000 0.217 12 D C 1.129 177.332 176.300 -0.162 0.000 1.081 12 D CA 0.802 54.617 54.000 -0.310 0.000 0.842 12 D CB -0.423 40.334 40.800 -0.072 0.000 0.934 12 D HN 0.701 nan 8.370 nan 0.000 0.511 13 G N 0.522 109.200 108.800 -0.204 0.000 2.195 13 G HA2 -0.312 3.649 3.960 0.002 0.000 0.246 13 G HA3 -0.312 3.649 3.960 0.002 0.000 0.246 13 G C 0.573 175.469 174.900 -0.007 0.000 0.984 13 G CA 0.441 45.533 45.100 -0.013 0.000 0.633 13 G HN 0.758 nan 8.290 nan 0.000 0.525 14 S N -0.258 115.425 115.700 -0.030 0.000 2.626 14 S HA 0.741 5.212 4.470 0.002 0.000 0.257 14 S C 0.318 174.893 174.600 -0.042 0.000 1.288 14 S CA -0.117 58.068 58.200 -0.026 0.000 0.980 14 S CB 1.524 64.709 63.200 -0.027 0.000 0.975 14 S HN 0.695 nan 8.310 nan 0.000 0.577 15 I N 0.312 120.857 120.570 -0.043 0.000 2.647 15 I HA 0.606 4.777 4.170 0.002 0.000 0.295 15 I C -0.786 175.299 176.117 -0.053 0.000 1.078 15 I CA -0.481 60.789 61.300 -0.051 0.000 1.048 15 I CB 2.339 40.307 38.000 -0.052 0.000 1.239 15 I HN 0.668 nan 8.210 nan 0.000 0.421 16 E N 2.859 123.024 120.200 -0.059 0.000 2.372 16 E HA 0.396 4.747 4.350 0.002 0.000 0.279 16 E C -1.597 174.962 176.600 -0.068 0.000 0.946 16 E CA -0.342 56.020 56.400 -0.062 0.000 0.769 16 E CB 1.933 31.596 29.700 -0.062 0.000 1.230 16 E HN 0.537 nan 8.360 nan 0.000 0.442 17 C N 3.888 123.144 119.300 -0.073 0.000 2.637 17 C HA 0.205 4.666 4.460 0.002 0.000 0.418 17 C C 2.400 177.337 174.990 -0.088 0.000 1.319 17 C CA -0.127 58.840 59.018 -0.085 0.000 1.949 17 C CB -0.673 27.007 27.740 -0.100 0.000 2.639 17 C HN 0.914 nan 8.230 nan 0.000 0.594 18 I N 2.148 122.674 120.570 -0.074 0.000 2.315 18 I HA -0.220 3.951 4.170 0.002 0.000 0.251 18 I C 1.747 177.836 176.117 -0.047 0.000 1.125 18 I CA 1.796 63.080 61.300 -0.027 0.000 1.392 18 I CB 0.153 38.200 38.000 0.078 0.000 1.065 18 I HN 0.798 nan 8.210 nan 0.000 0.424 19 E N -0.030 120.052 120.200 -0.197 0.000 2.511 19 E HA -0.075 4.276 4.350 0.002 0.000 0.196 19 E C 1.184 177.710 176.600 -0.123 0.000 1.066 19 E CA 0.668 56.904 56.400 -0.273 0.000 0.871 19 E CB -0.464 28.845 29.700 -0.652 0.000 0.863 19 E HN 0.620 nan 8.360 nan 0.000 0.520 20 N N 0.094 118.736 118.700 -0.096 0.000 2.254 20 N HA 0.178 4.919 4.740 0.002 0.000 0.190 20 N C -0.180 175.301 175.510 -0.049 0.000 1.107 20 N CA -0.227 52.783 53.050 -0.066 0.000 0.869 20 N CB 0.577 39.023 38.487 -0.069 0.000 0.983 20 N HN 0.087 nan 8.380 nan 0.000 0.487 21 I N 1.540 122.082 120.570 -0.046 0.000 2.575 21 I HA 0.080 4.251 4.170 0.002 0.000 0.285 21 I C 0.249 176.347 176.117 -0.032 0.000 1.085 21 I CA 0.350 61.621 61.300 -0.049 0.000 1.403 21 I CB 0.697 38.656 38.000 -0.069 0.000 1.409 21 I HN 0.009 nan 8.210 nan 0.000 0.557 22 E N 3.597 123.774 120.200 -0.038 0.000 2.336 22 E HA 0.391 4.742 4.350 0.002 0.000 0.267 22 E C -1.117 175.463 176.600 -0.034 0.000 0.906 22 E CA -1.052 55.332 56.400 -0.026 0.000 0.781 22 E CB 2.653 32.339 29.700 -0.023 0.000 1.261 22 E HN 0.230 nan 8.360 nan 0.000 0.436 23 V N 1.680 121.580 119.914 -0.024 0.000 2.644 23 V HA 0.080 4.201 4.120 0.002 0.000 0.305 23 V C 1.347 177.421 176.094 -0.032 0.000 1.053 23 V CA 2.167 64.451 62.300 -0.027 0.000 1.186 23 V CB 0.226 32.040 31.823 -0.015 0.000 0.895 23 V HN 1.110 nan 8.190 nan 0.000 0.490 24 G N 3.960 112.735 108.800 -0.041 0.000 2.279 24 G HA2 -0.225 3.736 3.960 0.002 0.000 0.223 24 G HA3 -0.225 3.736 3.960 0.002 0.000 0.223 24 G C 0.264 175.133 174.900 -0.051 0.000 1.015 24 G CA 0.027 45.102 45.100 -0.041 0.000 0.621 24 G HN 0.638 nan 8.290 nan 0.000 0.506 25 N N 0.906 119.570 118.700 -0.060 0.000 2.381 25 N HA 0.520 5.261 4.740 0.002 0.000 0.241 25 N C 0.050 175.506 175.510 -0.090 0.000 1.279 25 N CA 0.378 53.385 53.050 -0.071 0.000 0.896 25 N CB 0.540 38.980 38.487 -0.078 0.000 1.118 25 N HN 0.305 nan 8.380 nan 0.000 0.438 26 K N 0.318 120.661 120.400 -0.095 0.000 2.323 26 K HA 0.404 4.725 4.320 0.002 0.000 0.259 26 K C -0.667 175.858 176.600 -0.125 0.000 0.947 26 K CA -0.721 55.502 56.287 -0.106 0.000 0.819 26 K CB 1.282 33.727 32.500 -0.091 0.000 1.109 26 K HN 0.367 nan 8.250 nan 0.000 0.429 27 V N 0.048 119.875 119.914 -0.144 0.000 3.234 27 V HA 0.561 4.682 4.120 0.002 0.000 0.317 27 V C 0.095 176.145 176.094 -0.074 0.000 1.081 27 V CA -1.147 61.075 62.300 -0.130 0.000 1.037 27 V CB 1.217 32.908 31.823 -0.221 0.000 1.148 27 V HN 0.728 nan 8.190 nan 0.000 0.453 28 M N 2.646 122.231 119.600 -0.024 0.000 2.146 28 M HA 0.644 5.125 4.480 0.002 0.000 0.357 28 M C 0.286 176.619 176.300 0.054 0.000 1.261 28 M CA 0.268 55.554 55.300 -0.024 0.000 1.106 28 M CB 0.150 32.725 32.600 -0.041 0.000 1.612 28 M HN 1.111 nan 8.290 nan 0.000 0.470 29 G N 3.662 112.480 108.800 0.030 0.000 2.504 29 G HA2 0.351 4.312 3.960 0.002 0.000 0.288 29 G HA3 0.351 4.312 3.960 0.002 0.000 0.288 29 G C 0.083 175.009 174.900 0.043 0.000 1.182 29 G CA -0.713 44.419 45.100 0.053 0.000 0.894 29 G HN 0.944 nan 8.290 nan 0.000 0.521 30 K N -0.956 119.467 120.400 0.039 0.000 2.555 30 K HA -0.015 4.306 4.320 0.002 0.000 0.193 30 K C 0.535 177.160 176.600 0.041 0.000 1.032 30 K CA 1.311 57.619 56.287 0.035 0.000 1.004 30 K CB 0.216 32.730 32.500 0.024 0.000 0.804 30 K HN 0.424 nan 8.250 nan 0.000 0.496 31 D N -0.368 120.057 120.400 0.041 0.000 2.369 31 D HA 0.108 4.749 4.640 0.002 0.000 0.211 31 D C 1.121 177.455 176.300 0.057 0.000 1.077 31 D CA 0.331 54.356 54.000 0.042 0.000 0.842 31 D CB 0.395 41.214 40.800 0.033 0.000 0.947 31 D HN 0.309 nan 8.370 nan 0.000 0.509 32 G N 0.348 109.189 108.800 0.069 0.000 2.176 32 G HA2 -0.294 3.667 3.960 0.002 0.000 0.253 32 G HA3 -0.294 3.667 3.960 0.002 0.000 0.253 32 G C 0.314 175.273 174.900 0.098 0.000 0.979 32 G CA -0.147 45.022 45.100 0.115 0.000 0.641 32 G HN 0.414 nan 8.290 nan 0.000 0.530 33 R N 0.720 121.249 120.500 0.049 0.000 2.536 33 R HA 0.498 4.839 4.340 0.002 0.000 0.279 33 R C -2.399 173.890 176.300 -0.017 0.000 1.001 33 R CA -1.721 54.394 56.100 0.024 0.000 1.027 33 R CB 0.977 31.289 30.300 0.021 0.000 1.096 33 R HN 0.103 nan 8.270 nan 0.000 0.502 34 P HA 0.174 nan 4.420 nan 0.000 0.274 34 P C -0.948 176.322 177.300 -0.050 0.000 1.246 34 P CA -0.274 62.788 63.100 -0.063 0.000 0.795 34 P CB 0.713 32.373 31.700 -0.066 0.000 1.006 35 R N 1.075 121.535 120.500 -0.066 0.000 2.502 35 R HA 0.315 4.656 4.340 0.002 0.000 0.298 35 R C -0.437 175.800 176.300 -0.104 0.000 1.018 35 R CA -0.588 55.466 56.100 -0.076 0.000 0.899 35 R CB 1.395 31.658 30.300 -0.061 0.000 1.181 35 R HN 0.562 nan 8.270 nan 0.000 0.444 36 E N 2.063 122.206 120.200 -0.095 0.000 2.331 36 E HA 0.226 4.577 4.350 0.002 0.000 0.272 36 E C -0.512 176.024 176.600 -0.106 0.000 1.036 36 E CA -0.531 55.813 56.400 -0.093 0.000 0.864 36 E CB 1.302 30.961 29.700 -0.068 0.000 1.035 36 E HN 0.158 nan 8.360 nan 0.000 0.408 37 V N 6.797 126.646 119.914 -0.108 0.000 2.432 37 V HA 0.058 4.179 4.120 0.002 0.000 0.271 37 V C 1.081 177.138 176.094 -0.061 0.000 1.046 37 V CA 0.166 62.403 62.300 -0.105 0.000 0.945 37 V CB 0.729 32.484 31.823 -0.115 0.000 0.992 37 V HN 0.671 nan 8.190 nan 0.000 0.471 38 I N 1.400 121.945 120.570 -0.043 0.000 3.939 38 I HA 0.433 4.604 4.170 0.002 0.000 0.313 38 I C 0.590 176.705 176.117 -0.005 0.000 1.274 38 I CA 0.277 61.565 61.300 -0.019 0.000 1.301 38 I CB 0.280 38.274 38.000 -0.009 0.000 1.105 38 I HN 0.442 nan 8.210 nan 0.000 0.427 39 K N 1.129 121.528 120.400 -0.000 0.000 2.533 39 K HA 0.678 4.999 4.320 0.002 0.000 0.272 39 K C -1.309 175.305 176.600 0.022 0.000 0.985 39 K CA -0.641 55.655 56.287 0.015 0.000 0.876 39 K CB 2.781 35.298 32.500 0.028 0.000 1.452 39 K HN -0.025 nan 8.250 nan 0.000 0.439 40 L N 2.119 123.363 121.223 0.036 0.000 2.480 40 L HA 0.340 4.681 4.340 0.002 0.000 0.253 40 L C -2.528 174.387 176.870 0.075 0.000 1.324 40 L CA -1.780 53.095 54.840 0.058 0.000 0.916 40 L CB 1.229 43.320 42.059 0.053 0.000 1.160 40 L HN 0.239 nan 8.230 nan 0.000 0.503 41 P HA 0.123 nan 4.420 nan 0.000 0.261 41 P C -0.509 176.871 177.300 0.134 0.000 1.203 41 P CA 0.110 63.292 63.100 0.137 0.000 0.767 41 P CB 0.453 32.263 31.700 0.184 0.000 0.785 42 R N 2.171 122.653 120.500 -0.030 0.000 2.873 42 R HA 0.916 5.257 4.340 0.002 0.000 0.264 42 R C 0.435 176.345 176.300 -0.650 0.000 1.026 42 R CA -0.837 55.062 56.100 -0.336 0.000 1.002 42 R CB 1.904 32.049 30.300 -0.257 0.000 1.174 42 R HN 0.652 nan 8.270 nan 0.000 0.488 43 G N 0.047 108.121 108.800 -1.210 0.000 2.321 43 G HA2 0.327 4.288 3.960 0.002 0.000 0.296 43 G HA3 0.327 4.288 3.960 0.002 0.000 0.296 43 G C -1.743 172.554 174.900 -1.005 0.000 1.287 43 G CA -0.846 43.594 45.100 -1.100 0.000 0.846 43 G HN 0.378 nan 8.290 nan 0.000 0.508 44 R N -0.005 120.245 120.500 -0.417 0.000 2.532 44 R HA 0.667 5.007 4.340 0.002 0.000 0.297 44 R C -1.113 175.266 176.300 0.132 0.000 0.984 44 R CA -0.516 55.511 56.100 -0.122 0.000 0.884 44 R CB 2.042 32.288 30.300 -0.090 0.000 1.182 44 R HN 0.766 nan 8.270 nan 0.000 0.442 45 E N 1.335 121.672 120.200 0.229 0.000 2.437 45 E HA 0.269 4.620 4.350 0.002 0.000 0.280 45 E C -1.405 175.280 176.600 0.143 0.000 1.044 45 E CA -0.591 55.936 56.400 0.212 0.000 0.826 45 E CB 1.895 31.755 29.700 0.266 0.000 1.358 45 E HN 0.402 nan 8.360 nan 0.000 0.459 46 T N 2.734 117.352 114.554 0.108 0.000 2.930 46 T HA 0.277 4.628 4.350 0.002 0.000 0.306 46 T C -0.140 174.626 174.700 0.110 0.000 1.045 46 T CA 0.043 62.188 62.100 0.074 0.000 1.134 46 T CB 0.106 69.012 68.868 0.064 0.000 0.961 46 T HN 0.272 nan 8.240 nan 0.000 0.545 47 M N 2.656 122.288 119.600 0.054 0.000 2.508 47 M HA 0.436 4.917 4.480 0.002 0.000 0.327 47 M C -1.137 175.175 176.300 0.020 0.000 1.160 47 M CA -0.705 54.656 55.300 0.101 0.000 0.980 47 M CB 1.606 34.262 32.600 0.094 0.000 1.693 47 M HN 0.569 nan 8.290 nan 0.000 0.452 48 Y N 0.112 120.431 120.300 0.031 0.000 2.361 48 Y HA 0.379 4.930 4.550 0.002 0.000 0.337 48 Y C 0.291 176.187 175.900 -0.007 0.000 0.965 48 Y CA -0.724 57.387 58.100 0.019 0.000 1.091 48 Y CB 1.903 40.376 38.460 0.022 0.000 1.182 48 Y HN 0.658 nan 8.280 nan 0.000 0.450 49 S N 2.124 117.885 115.700 0.101 0.000 2.480 49 S HA 0.755 5.226 4.470 0.002 0.000 0.286 49 S C -0.842 173.748 174.600 -0.017 0.000 1.180 49 S CA -0.736 57.476 58.200 0.020 0.000 1.075 49 S CB 1.162 64.376 63.200 0.025 0.000 0.996 49 S HN 0.328 nan 8.310 nan 0.000 0.487 50 V N 3.686 123.473 119.914 -0.212 0.000 2.417 50 V HA 0.730 4.851 4.120 0.002 0.000 0.291 50 V C -0.242 175.813 176.094 -0.065 0.000 1.024 50 V CA -0.658 61.519 62.300 -0.205 0.000 0.861 50 V CB 1.349 32.683 31.823 -0.816 0.000 0.985 50 V HN 0.848 nan 8.190 nan 0.000 0.436 51 V N 4.982 124.980 119.914 0.140 0.000 2.841 51 V HA 0.487 4.608 4.120 0.002 0.000 0.310 51 V C -0.273 176.003 176.094 0.304 0.000 1.090 51 V CA -0.509 61.892 62.300 0.168 0.000 0.930 51 V CB 2.031 33.923 31.823 0.114 0.000 1.014 51 V HN 1.027 nan 8.190 nan 0.000 0.425 52 Q N 4.143 124.122 119.800 0.298 0.000 2.361 52 Q HA 0.202 4.543 4.340 0.002 0.000 0.276 52 Q C -0.348 175.818 176.000 0.276 0.000 1.022 52 Q CA 0.009 56.050 55.803 0.397 0.000 0.898 52 Q CB 0.645 29.505 28.738 0.202 0.000 1.246 52 Q HN 0.683 nan 8.270 nan 0.000 0.410 53 K N 2.963 123.542 120.400 0.299 0.000 2.278 53 K HA 0.127 4.448 4.320 0.002 0.000 0.289 53 K C -0.581 176.096 176.600 0.128 0.000 1.080 53 K CA -0.059 56.337 56.287 0.180 0.000 0.934 53 K CB 0.349 32.946 32.500 0.162 0.000 1.093 53 K HN 0.646 nan 8.250 nan 0.000 0.459 54 S N 0.644 116.385 115.700 0.068 0.000 2.705 54 S HA 0.096 4.567 4.470 0.002 0.000 0.280 54 S C 0.498 175.042 174.600 -0.094 0.000 1.174 54 S CA -0.987 57.200 58.200 -0.022 0.000 0.823 54 S CB 1.279 64.481 63.200 0.003 0.000 1.162 54 S HN 0.624 nan 8.310 nan 0.000 0.487 55 Q N -0.409 119.232 119.800 -0.265 0.000 2.403 55 Q HA 0.226 4.567 4.340 0.002 0.000 0.203 55 Q C -0.084 175.824 176.000 -0.154 0.000 0.932 55 Q CA 0.263 55.939 55.803 -0.211 0.000 0.945 55 Q CB -0.521 28.082 28.738 -0.225 0.000 1.045 55 Q HN 0.788 nan 8.270 nan 0.000 0.511 56 H N -0.974 118.118 119.070 0.036 0.000 2.585 56 H HA 0.581 5.138 4.556 0.001 0.000 0.338 56 H C 0.255 175.600 175.328 0.028 0.000 1.295 56 H CA -0.969 55.095 56.048 0.026 0.000 1.356 56 H CB 1.477 31.251 29.762 0.020 0.000 1.736 56 H HN -0.062 nan 8.280 nan 0.000 0.629 57 R N -0.645 119.961 120.500 0.176 0.000 3.352 57 R HA 0.288 4.629 4.340 0.002 0.000 0.036 57 R C 0.123 176.471 176.300 0.080 0.000 0.806 57 R CA 0.706 56.870 56.100 0.107 0.000 2.826 57 R CB -0.288 30.064 30.300 0.086 0.000 1.183 57 R HN 0.762 nan 8.270 nan 0.000 0.505 58 A N 0.492 123.341 122.820 0.048 0.000 5.457 58 A HA -0.270 4.050 4.320 0.002 0.000 0.283 58 A C -1.031 176.599 177.584 0.076 0.000 2.087 58 A CA 1.214 53.244 52.037 -0.012 0.000 0.716 58 A CB -2.187 16.694 19.000 -0.198 0.000 1.174 58 A HN 0.758 nan 8.150 nan 0.000 0.356 59 H N 0.758 119.826 119.070 -0.003 0.000 2.929 59 H HA 0.685 5.242 4.556 0.001 0.000 0.317 59 H C -0.437 174.891 175.328 0.000 0.000 1.031 59 H CA 0.365 56.412 56.048 -0.003 0.000 1.466 59 H CB 0.050 29.805 29.762 -0.012 0.000 1.482 59 H HN 0.607 nan 8.280 nan 0.000 0.561 60 K N 2.066 122.543 120.400 0.129 0.000 2.723 60 K HA 0.264 4.585 4.320 0.002 0.000 0.229 60 K C -0.383 176.243 176.600 0.043 0.000 1.022 60 K CA -0.043 56.276 56.287 0.053 0.000 1.045 60 K CB 0.959 33.489 32.500 0.050 0.000 1.227 60 K HN 0.833 nan 8.250 nan 0.000 0.516 61 S N 0.960 116.673 115.700 0.021 0.000 3.749 61 S HA -0.238 4.233 4.470 0.002 0.000 0.348 61 S C -0.071 174.551 174.600 0.037 0.000 1.045 61 S CA 1.480 59.691 58.200 0.018 0.000 1.051 61 S CB -1.990 61.218 63.200 0.013 0.000 0.898 61 S HN 0.769 nan 8.310 nan 0.000 0.472 62 D N -0.496 119.942 120.400 0.064 0.000 3.831 62 D HA 0.493 5.134 4.640 0.002 0.000 0.327 62 D C -0.121 176.236 176.300 0.096 0.000 1.505 62 D CA 0.055 54.097 54.000 0.070 0.000 0.976 62 D CB -0.049 40.790 40.800 0.066 0.000 1.421 62 D HN 0.651 nan 8.370 nan 0.000 0.624 63 S N -0.733 115.014 115.700 0.078 0.000 2.585 63 S HA 0.367 4.838 4.470 0.002 0.000 0.273 63 S C 0.681 175.316 174.600 0.058 0.000 1.339 63 S CA -0.389 57.851 58.200 0.067 0.000 1.028 63 S CB 1.107 64.329 63.200 0.038 0.000 0.906 63 S HN 0.440 nan 8.310 nan 0.000 0.528 64 S N 0.754 116.482 115.700 0.046 0.000 2.556 64 S HA 0.038 4.509 4.470 0.002 0.000 0.216 64 S C 1.963 176.469 174.600 -0.155 0.000 0.970 64 S CA -0.227 57.937 58.200 -0.060 0.000 0.912 64 S CB -0.192 63.049 63.200 0.068 0.000 0.790 64 S HN 0.829 nan 8.310 nan 0.000 0.504 65 R N 1.740 122.213 120.500 -0.046 0.000 2.152 65 R HA -0.047 4.294 4.340 0.002 0.000 0.232 65 R C -0.411 175.906 176.300 0.028 0.000 1.117 65 R CA 0.935 57.060 56.100 0.041 0.000 0.981 65 R CB -0.574 29.781 30.300 0.093 0.000 0.870 65 R HN 0.253 nan 8.270 nan 0.000 0.451 66 E N 1.638 121.792 120.200 -0.078 0.000 2.331 66 E HA 0.228 4.579 4.350 0.002 0.000 0.272 66 E C -0.642 175.835 176.600 -0.205 0.000 1.036 66 E CA -0.637 55.724 56.400 -0.065 0.000 0.864 66 E CB 1.298 30.967 29.700 -0.051 0.000 1.035 66 E HN -0.079 nan 8.360 nan 0.000 0.408 67 V N 5.005 124.815 119.914 -0.174 0.000 2.479 67 V HA 0.187 4.308 4.120 0.002 0.000 0.281 67 V C -1.739 174.154 176.094 -0.334 0.000 1.031 67 V CA -1.092 60.978 62.300 -0.383 0.000 1.038 67 V CB 0.237 31.658 31.823 -0.669 0.000 0.981 67 V HN 0.703 nan 8.190 nan 0.000 0.478 68 P HA 0.332 nan 4.420 nan 0.000 0.281 68 P C -0.929 176.348 177.300 -0.039 0.000 1.264 68 P CA -0.649 62.398 63.100 -0.089 0.000 0.824 68 P CB 1.400 33.128 31.700 0.045 0.000 1.092 69 E N 0.778 121.009 120.200 0.052 0.000 2.081 69 E HA 0.227 4.578 4.350 0.002 0.000 0.276 69 E C 0.166 176.775 176.600 0.016 0.000 0.950 69 E CA -0.233 56.205 56.400 0.062 0.000 0.776 69 E CB -0.163 29.600 29.700 0.105 0.000 1.094 69 E HN 0.296 nan 8.360 nan 0.000 0.402 70 L N 3.685 124.886 121.223 -0.038 0.000 2.354 70 L HA 0.209 4.550 4.340 0.002 0.000 0.212 70 L C 0.657 177.469 176.870 -0.097 0.000 1.091 70 L CA 0.032 54.834 54.840 -0.063 0.000 0.828 70 L CB 0.005 42.008 42.059 -0.093 0.000 0.973 70 L HN 0.451 nan 8.230 nan 0.000 0.461 71 L N 2.721 123.841 121.223 -0.171 0.000 2.433 71 L HA 0.135 4.476 4.340 0.002 0.000 0.284 71 L C -0.128 176.704 176.870 -0.063 0.000 1.120 71 L CA 0.397 55.071 54.840 -0.275 0.000 0.879 71 L CB -0.291 41.329 42.059 -0.732 0.000 1.232 71 L HN 0.261 nan 8.230 nan 0.000 0.454 72 K N 3.593 124.044 120.400 0.085 0.000 2.772 72 K HA 0.699 5.020 4.320 0.002 0.000 0.292 72 K C -1.257 175.527 176.600 0.307 0.000 1.049 72 K CA -1.020 55.352 56.287 0.143 0.000 0.846 72 K CB 1.527 34.068 32.500 0.068 0.000 1.514 72 K HN 0.230 nan 8.250 nan 0.000 0.373 73 F N -2.730 117.278 119.950 0.098 0.000 2.793 73 F HA 0.486 5.013 4.527 0.001 0.000 0.316 73 F C -1.932 173.964 175.800 0.160 0.000 1.147 73 F CA -0.810 57.253 58.000 0.105 0.000 0.930 73 F CB 1.531 40.584 39.000 0.089 0.000 1.277 73 F HN 0.414 nan 8.300 nan 0.000 0.443 74 T N 2.139 116.888 114.554 0.325 0.000 2.786 74 T HA 0.626 4.976 4.350 0.002 0.000 0.283 74 T C -0.512 174.410 174.700 0.369 0.000 0.992 74 T CA -0.445 61.792 62.100 0.227 0.000 0.954 74 T CB 0.643 69.620 68.868 0.180 0.000 0.934 74 T HN 1.034 nan 8.240 nan 0.000 0.440 75 C N 3.054 122.516 119.300 0.270 0.000 2.822 75 C HA 0.886 5.347 4.460 0.002 0.000 0.341 75 C C 0.146 175.186 174.990 0.082 0.000 1.301 75 C CA -1.348 57.731 59.018 0.102 0.000 1.706 75 C CB 1.016 28.801 27.740 0.075 0.000 2.178 75 C HN 0.847 nan 8.230 nan 0.000 0.481 76 N N 0.884 119.549 118.700 -0.059 0.000 2.463 76 N HA 0.376 5.117 4.740 0.002 0.000 0.270 76 N C 0.984 176.529 175.510 0.059 0.000 1.205 76 N CA 0.112 53.160 53.050 -0.003 0.000 0.974 76 N CB 0.902 39.244 38.487 -0.242 0.000 1.197 76 N HN 1.119 nan 8.380 nan 0.000 0.504 77 A N 0.539 123.451 122.820 0.154 0.000 1.971 77 A HA -0.243 4.077 4.320 0.002 0.000 0.222 77 A C 1.802 179.332 177.584 -0.090 0.000 1.182 77 A CA 2.847 54.959 52.037 0.124 0.000 0.649 77 A CB -1.531 17.598 19.000 0.215 0.000 0.818 77 A HN 0.924 nan 8.150 nan 0.000 0.458 78 T N -3.966 110.536 114.554 -0.087 0.000 3.060 78 T HA 0.112 4.463 4.350 0.002 0.000 0.249 78 T C 0.706 175.337 174.700 -0.116 0.000 1.079 78 T CA 0.159 62.193 62.100 -0.111 0.000 1.013 78 T CB -0.485 68.321 68.868 -0.104 0.000 0.975 78 T HN 0.594 nan 8.240 nan 0.000 0.518 79 H N 2.197 121.143 119.070 -0.206 0.000 3.001 79 H HA 0.092 4.649 4.556 0.002 0.000 0.334 79 H C -0.460 174.777 175.328 -0.152 0.000 1.034 79 H CA 0.531 56.464 56.048 -0.192 0.000 1.420 79 H CB 0.499 30.119 29.762 -0.235 0.000 1.405 79 H HN 0.416 nan 8.280 nan 0.000 0.593 80 E N 5.899 125.709 120.200 -0.649 0.000 2.194 80 E HA 0.156 4.507 4.350 0.002 0.000 0.284 80 E C -0.130 176.114 176.600 -0.592 0.000 1.035 80 E CA -0.522 55.546 56.400 -0.554 0.000 0.836 80 E CB 1.299 30.646 29.700 -0.588 0.000 1.070 80 E HN 0.444 nan 8.360 nan 0.000 0.401 81 L N 3.123 124.119 121.223 -0.378 0.000 2.349 81 L HA 0.197 4.538 4.340 0.002 0.000 0.275 81 L C -0.062 176.586 176.870 -0.369 0.000 1.115 81 L CA -0.703 53.971 54.840 -0.277 0.000 0.820 81 L CB 0.873 42.790 42.059 -0.237 0.000 1.135 81 L HN 0.248 nan 8.230 nan 0.000 0.445 82 V N 4.890 124.623 119.914 -0.301 0.000 2.353 82 V HA 0.244 4.365 4.120 0.002 0.000 0.264 82 V C 0.292 176.157 176.094 -0.382 0.000 1.049 82 V CA -0.349 61.770 62.300 -0.303 0.000 0.896 82 V CB 1.105 32.820 31.823 -0.180 0.000 1.025 82 V HN 0.569 nan 8.190 nan 0.000 0.475 83 V N 3.448 123.048 119.914 -0.523 0.000 3.126 83 V HA 0.828 4.949 4.120 0.002 0.000 0.314 83 V C -0.569 175.222 176.094 -0.506 0.000 1.138 83 V CA -1.204 60.745 62.300 -0.585 0.000 1.034 83 V CB 2.459 33.828 31.823 -0.757 0.000 1.075 83 V HN 0.697 nan 8.190 nan 0.000 0.442 84 R N -0.117 120.037 120.500 -0.576 0.000 2.744 84 R HA 0.835 5.176 4.340 0.002 0.000 0.279 84 R C -1.209 174.903 176.300 -0.314 0.000 0.977 84 R CA -0.294 55.559 56.100 -0.413 0.000 0.906 84 R CB 2.697 32.587 30.300 -0.684 0.000 1.197 84 R HN 1.025 nan 8.270 nan 0.000 0.463 85 T N 3.753 118.493 114.554 0.310 0.000 2.971 85 T HA 0.398 4.749 4.350 0.002 0.000 0.304 85 T C -2.740 172.331 174.700 0.619 0.000 1.038 85 T CA -1.275 61.126 62.100 0.502 0.000 1.007 85 T CB 2.025 71.240 68.868 0.578 0.000 1.055 85 T HN 0.384 nan 8.240 nan 0.000 0.451 86 P HA 0.283 nan 4.420 nan 0.000 0.274 86 P C -0.511 177.068 177.300 0.465 0.000 1.237 86 P CA -0.584 62.798 63.100 0.471 0.000 0.793 86 P CB 1.054 32.973 31.700 0.365 0.000 0.977 87 R N 0.679 121.288 120.500 0.181 0.000 2.500 87 R HA 0.544 4.885 4.340 0.002 0.000 0.275 87 R C 0.138 176.553 176.300 0.193 0.000 1.051 87 R CA -0.156 56.054 56.100 0.184 0.000 1.088 87 R CB 0.753 30.927 30.300 -0.210 0.000 1.063 87 R HN 0.644 nan 8.270 nan 0.000 0.511 88 S N -0.237 115.570 115.700 0.178 0.000 2.548 88 S HA 0.320 4.790 4.470 0.002 0.000 0.278 88 S C -1.287 173.081 174.600 -0.387 0.000 1.150 88 S CA -0.966 57.148 58.200 -0.143 0.000 0.907 88 S CB 1.738 64.682 63.200 -0.428 0.000 1.108 88 S HN 0.360 nan 8.310 nan 0.000 0.459 89 V N 2.955 122.647 119.914 -0.370 0.000 2.540 89 V HA 0.892 5.013 4.120 0.002 0.000 0.302 89 V C -0.610 175.349 176.094 -0.226 0.000 1.035 89 V CA -0.587 61.431 62.300 -0.470 0.000 0.873 89 V CB 1.707 33.215 31.823 -0.525 0.000 0.992 89 V HN 1.179 nan 8.190 nan 0.000 0.428 90 R N 5.727 126.117 120.500 -0.183 0.000 2.534 90 R HA 0.778 5.119 4.340 0.002 0.000 0.301 90 R C -0.509 175.745 176.300 -0.076 0.000 0.961 90 R CA -0.436 55.599 56.100 -0.108 0.000 0.871 90 R CB 1.116 31.362 30.300 -0.090 0.000 1.170 90 R HN 0.818 nan 8.270 nan 0.000 0.446 91 R N 4.373 124.841 120.500 -0.054 0.000 2.462 91 R HA -0.115 4.226 4.340 0.002 0.000 0.337 91 R C -1.222 175.061 176.300 -0.029 0.000 1.006 91 R CA 0.512 56.591 56.100 -0.036 0.000 0.677 91 R CB -0.919 29.364 30.300 -0.029 0.000 2.024 91 R HN 0.605 nan 8.270 nan 0.000 0.458 104 V N 6.027 125.912 119.914 -0.049 0.000 2.495 104 V HA 0.640 4.761 4.120 0.002 0.000 0.298 104 V C -0.403 175.651 176.094 -0.068 0.000 1.031 104 V CA -0.593 61.672 62.300 -0.059 0.000 0.871 104 V CB 1.327 33.114 31.823 -0.061 0.000 0.988 104 V HN 0.547 nan 8.190 nan 0.000 0.432 105 I N 6.386 126.911 120.570 -0.074 0.000 2.404 105 I HA 0.619 4.790 4.170 0.002 0.000 0.293 105 I C 0.029 176.077 176.117 -0.115 0.000 0.992 105 I CA -0.344 60.924 61.300 -0.054 0.000 1.149 105 I CB 2.084 40.084 38.000 -0.001 0.000 1.315 105 I HN 0.753 nan 8.210 nan 0.000 0.446 106 T N 1.318 115.827 114.554 -0.076 0.000 2.896 106 T HA 0.587 4.938 4.350 0.002 0.000 0.297 106 T C -0.771 174.070 174.700 0.234 0.000 1.108 106 T CA -0.681 61.324 62.100 -0.159 0.000 1.004 106 T CB 1.964 70.605 68.868 -0.378 0.000 1.159 106 T HN 0.081 nan 8.240 nan 0.000 0.499 107 F N 1.285 121.273 119.950 0.065 0.000 2.408 107 F HA 0.670 5.198 4.527 0.002 0.000 0.344 107 F C 0.743 176.701 175.800 0.264 0.000 1.112 107 F CA -1.261 56.839 58.000 0.167 0.000 1.096 107 F CB 1.101 40.304 39.000 0.338 0.000 1.129 107 F HN 0.717 nan 8.300 nan 0.000 0.486 108 E N 1.659 121.895 120.200 0.059 0.000 2.408 108 E HA 0.353 4.704 4.350 0.002 0.000 0.275 108 E C -1.319 174.981 176.600 -0.499 0.000 0.935 108 E CA -1.318 55.041 56.400 -0.067 0.000 0.775 108 E CB 2.689 32.416 29.700 0.045 0.000 1.277 108 E HN 0.296 nan 8.360 nan 0.000 0.455 109 M N 1.784 121.091 119.600 -0.488 0.000 2.188 109 M HA 0.389 4.870 4.480 0.002 0.000 0.354 109 M C -0.046 176.074 176.300 -0.299 0.000 1.342 109 M CA 0.338 55.327 55.300 -0.518 0.000 1.117 109 M CB 0.526 32.919 32.600 -0.345 0.000 1.670 109 M HN 0.647 nan 8.290 nan 0.000 0.466 110 G N 3.641 112.256 108.800 -0.308 0.000 3.058 110 G HA2 0.746 4.707 3.960 0.002 0.000 0.282 110 G HA3 0.746 4.707 3.960 0.002 0.000 0.282 110 G C -1.587 173.213 174.900 -0.167 0.000 1.248 110 G CA -0.619 44.364 45.100 -0.195 0.000 0.822 110 G HN 0.582 nan 8.290 nan 0.000 0.579 111 Q N -0.902 118.825 119.800 -0.121 0.000 2.456 111 Q HA 0.642 4.982 4.340 0.002 0.000 0.284 111 Q C -1.324 174.630 176.000 -0.077 0.000 1.061 111 Q CA -0.909 54.840 55.803 -0.090 0.000 0.799 111 Q CB 3.228 31.927 28.738 -0.065 0.000 1.445 111 Q HN 0.355 nan 8.270 nan 0.000 0.411 112 K N 1.083 121.448 120.400 -0.059 0.000 2.568 112 K HA 0.328 4.649 4.320 0.002 0.000 0.273 112 K C -1.878 174.700 176.600 -0.036 0.000 0.951 112 K CA -0.594 55.663 56.287 -0.050 0.000 0.854 112 K CB 2.520 34.989 32.500 -0.053 0.000 1.424 112 K HN 0.536 nan 8.250 nan 0.000 0.427 113 K N 1.820 122.201 120.400 -0.030 0.000 2.206 113 K HA 0.510 4.831 4.320 0.002 0.000 0.264 113 K C -0.631 175.957 176.600 -0.019 0.000 0.967 113 K CA -0.378 55.895 56.287 -0.023 0.000 0.844 113 K CB 1.495 33.982 32.500 -0.021 0.000 1.099 113 K HN 0.686 nan 8.250 nan 0.000 0.441 114 A N 5.023 127.834 122.820 -0.016 0.000 2.272 114 A HA 0.329 4.650 4.320 0.002 0.000 0.275 114 A C -1.840 175.739 177.584 -0.008 0.000 1.096 114 A CA -1.390 50.640 52.037 -0.011 0.000 0.822 114 A CB -0.051 18.942 19.000 -0.011 0.000 1.088 114 A HN 0.675 nan 8.150 nan 0.000 0.495 115 P HA -0.162 nan 4.420 nan 0.000 0.217 115 P C -0.015 177.285 177.300 -0.000 0.000 1.148 115 P CA 1.880 64.980 63.100 0.000 0.000 0.834 115 P CB -0.089 31.614 31.700 0.006 0.000 0.783 116 D N -1.995 118.405 120.400 -0.000 0.000 2.342 116 D HA 0.126 4.767 4.640 0.002 0.000 0.284 116 D C 1.963 178.260 176.300 -0.004 0.000 1.198 116 D CA 0.105 54.105 54.000 -0.001 0.000 1.061 116 D CB -0.978 39.822 40.800 0.000 0.000 1.130 116 D HN -0.060 nan 8.370 nan 0.000 0.541 117 G N -1.377 107.420 108.800 -0.005 0.000 2.456 117 G HA2 -0.134 3.827 3.960 0.002 0.000 0.213 117 G HA3 -0.134 3.827 3.960 0.002 0.000 0.213 117 G C 0.111 175.005 174.900 -0.011 0.000 1.215 117 G CA 0.013 45.109 45.100 -0.007 0.000 0.805 117 G HN 0.428 nan 8.290 nan 0.000 0.537 118 R N 0.073 120.566 120.500 -0.012 0.000 3.016 118 R HA -0.123 4.217 4.340 0.002 0.000 0.206 118 R C -0.691 175.598 176.300 -0.018 0.000 0.837 118 R CA 0.331 56.422 56.100 -0.015 0.000 0.969 118 R CB -0.011 30.279 30.300 -0.017 0.000 0.971 118 R HN 0.114 nan 8.270 nan 0.000 0.376 119 I N 3.927 124.485 120.570 -0.020 0.000 2.355 119 I HA 0.178 4.349 4.170 0.002 0.000 0.288 119 I C 0.131 176.234 176.117 -0.024 0.000 0.999 119 I CA -0.580 60.706 61.300 -0.023 0.000 1.163 119 I CB 1.339 39.325 38.000 -0.023 0.000 1.316 119 I HN 0.396 nan 8.210 nan 0.000 0.454 120 V N 5.796 125.696 119.914 -0.024 0.000 2.417 120 V HA 0.500 4.621 4.120 0.002 0.000 0.291 120 V C 0.131 176.212 176.094 -0.022 0.000 1.024 120 V CA -0.502 61.788 62.300 -0.017 0.000 0.861 120 V CB 1.960 33.778 31.823 -0.009 0.000 0.985 120 V HN 0.678 nan 8.190 nan 0.000 0.436 121 E N 4.812 125.001 120.200 -0.017 0.000 2.299 121 E HA 0.418 4.769 4.350 0.002 0.000 0.272 121 E C -0.900 175.668 176.600 -0.053 0.000 1.043 121 E CA 0.036 56.403 56.400 -0.056 0.000 0.895 121 E CB 1.298 30.969 29.700 -0.049 0.000 1.011 121 E HN 0.726 nan 8.360 nan 0.000 0.432 122 L N 0.233 121.348 121.223 -0.181 0.000 2.403 122 L HA 0.514 4.855 4.340 0.002 0.000 0.253 122 L C -0.444 176.072 176.870 -0.591 0.000 1.045 122 L CA -1.272 53.410 54.840 -0.265 0.000 0.845 122 L CB 0.234 42.274 42.059 -0.031 0.000 1.447 122 L HN 0.001 nan 8.230 nan 0.000 0.411 123 V N 0.829 120.230 119.914 -0.855 0.000 2.583 123 V HA 0.493 4.614 4.120 0.002 0.000 0.287 123 V C 0.108 175.868 176.094 -0.556 0.000 1.051 123 V CA -0.309 61.450 62.300 -0.903 0.000 1.010 123 V CB 0.924 32.021 31.823 -1.211 0.000 0.988 123 V HN 0.704 nan 8.190 nan 0.000 0.478 124 K N 3.249 123.361 120.400 -0.480 0.000 2.426 124 K HA 0.465 4.786 4.320 0.002 0.000 0.251 124 K C -0.651 175.793 176.600 -0.260 0.000 0.941 124 K CA -0.780 55.307 56.287 -0.334 0.000 0.808 124 K CB 2.775 35.139 32.500 -0.226 0.000 1.265 124 K HN 0.729 nan 8.250 nan 0.000 0.432 125 E N 2.080 122.156 120.200 -0.207 0.000 2.313 125 E HA 0.278 4.629 4.350 0.002 0.000 0.276 125 E C -1.266 175.330 176.600 -0.006 0.000 1.031 125 E CA -0.564 55.842 56.400 0.009 0.000 0.857 125 E CB 1.079 30.808 29.700 0.048 0.000 1.040 125 E HN 0.181 nan 8.360 nan 0.000 0.408 126 V N 3.269 123.204 119.914 0.036 0.000 2.686 126 V HA 0.277 4.398 4.120 0.002 0.000 0.306 126 V C -0.638 175.444 176.094 -0.021 0.000 1.065 126 V CA -0.805 61.488 62.300 -0.011 0.000 0.894 126 V CB 2.230 34.047 31.823 -0.009 0.000 1.004 126 V HN 0.673 nan 8.190 nan 0.000 0.424 127 S N 3.387 119.060 115.700 -0.045 0.000 2.509 127 S HA 0.777 5.248 4.470 0.002 0.000 0.297 127 S C -0.677 173.873 174.600 -0.083 0.000 1.118 127 S CA -0.806 57.357 58.200 -0.061 0.000 1.074 127 S CB 1.558 64.719 63.200 -0.066 0.000 1.038 127 S HN 0.625 nan 8.310 nan 0.000 0.498 128 K N 1.854 122.202 120.400 -0.086 0.000 2.578 128 K HA 0.598 4.919 4.320 0.002 0.000 0.250 128 K C -1.085 175.452 176.600 -0.104 0.000 0.955 128 K CA -0.351 55.878 56.287 -0.098 0.000 0.825 128 K CB 1.732 34.200 32.500 -0.054 0.000 1.151 128 K HN 0.713 nan 8.250 nan 0.000 0.432 129 S N 1.327 116.921 115.700 -0.177 0.000 2.570 129 S HA 0.823 5.294 4.470 0.002 0.000 0.270 129 S C -1.199 173.323 174.600 -0.130 0.000 1.149 129 S CA -0.693 57.434 58.200 -0.121 0.000 0.837 129 S CB 1.564 64.692 63.200 -0.122 0.000 1.124 129 S HN 0.376 nan 8.310 nan 0.000 0.465 130 Y N -0.961 119.337 120.300 -0.003 0.000 2.817 130 Y HA 0.390 4.941 4.550 0.001 0.000 0.383 130 Y C -2.366 173.533 175.900 -0.002 0.000 1.437 130 Y CA -1.357 56.742 58.100 -0.002 0.000 1.095 130 Y CB -1.305 37.154 38.460 -0.002 0.000 3.434 130 Y HN 0.827 nan 8.280 nan 0.000 0.308 131 P HA 0.032 nan 4.420 nan 0.000 0.273 131 P C -0.841 176.480 177.300 0.036 0.000 1.177 131 P CA 0.619 63.734 63.100 0.026 0.000 0.765 131 P CB 0.177 31.869 31.700 -0.014 0.000 0.780 132 I N 0.164 120.743 120.570 0.014 0.000 2.664 132 I HA 0.186 4.357 4.170 0.002 0.000 0.308 132 I C 1.338 177.460 176.117 0.007 0.000 0.984 132 I CA 0.305 61.613 61.300 0.013 0.000 1.213 132 I CB 1.073 39.078 38.000 0.008 0.000 1.379 132 I HN 0.503 nan 8.210 nan 0.000 0.501 133 S N 0.994 116.699 115.700 0.008 0.000 2.524 133 S HA -0.257 4.214 4.470 0.002 0.000 0.249 133 S C 1.572 176.176 174.600 0.006 0.000 1.261 133 S CA 1.531 59.734 58.200 0.006 0.000 1.551 133 S CB -1.001 62.200 63.200 0.002 0.000 1.976 133 S HN 0.825 nan 8.310 nan 0.000 0.639 134 E N 1.170 121.375 120.200 0.009 0.000 2.273 134 E HA 0.262 4.613 4.350 0.002 0.000 0.198 134 E C 1.391 177.998 176.600 0.011 0.000 1.002 134 E CA 1.376 57.782 56.400 0.010 0.000 0.828 134 E CB -0.495 29.213 29.700 0.014 0.000 0.747 134 E HN 1.031 nan 8.360 nan 0.000 0.491 135 G N -0.564 108.243 108.800 0.012 0.000 2.631 135 G HA2 -0.164 3.797 3.960 0.002 0.000 0.504 135 G HA3 -0.164 3.797 3.960 0.002 0.000 0.504 135 G C -2.061 172.847 174.900 0.013 0.000 1.306 135 G CA -0.339 44.767 45.100 0.011 0.000 0.897 135 G HN 0.064 nan 8.290 nan 0.000 0.520 136 P HA 0.068 nan 4.420 nan 0.000 0.258 136 P C 0.899 178.207 177.300 0.013 0.000 1.319 136 P CA 1.028 64.135 63.100 0.011 0.000 0.785 136 P CB 0.211 31.917 31.700 0.009 0.000 1.252 137 E N 1.259 121.468 120.200 0.015 0.000 1.989 137 E HA -0.166 4.185 4.350 0.002 0.000 0.214 137 E C 1.857 178.468 176.600 0.020 0.000 0.915 137 E CA 0.512 56.922 56.400 0.016 0.000 1.012 137 E CB 0.026 29.736 29.700 0.017 0.000 0.865 137 E HN -0.119 nan 8.360 nan 0.000 0.577 138 R N 0.344 120.858 120.500 0.024 0.000 2.113 138 R HA -0.217 4.123 4.340 0.002 0.000 0.244 138 R C 2.197 178.511 176.300 0.023 0.000 1.142 138 R CA 1.423 57.539 56.100 0.027 0.000 0.953 138 R CB -1.620 28.701 30.300 0.035 0.000 0.860 138 R HN 0.440 nan 8.270 nan 0.000 0.438 139 A N 2.455 125.287 122.820 0.021 0.000 1.849 139 A HA -0.244 4.077 4.320 0.002 0.000 0.216 139 A C 1.693 179.285 177.584 0.012 0.000 1.225 139 A CA 2.103 54.148 52.037 0.014 0.000 0.653 139 A CB -0.854 18.154 19.000 0.013 0.000 0.844 139 A HN 0.401 nan 8.150 nan 0.000 0.453 140 N N 0.016 118.724 118.700 0.013 0.000 2.635 140 N HA -0.080 4.661 4.740 0.002 0.000 0.191 140 N C 1.382 176.904 175.510 0.020 0.000 1.155 140 N CA 1.102 54.161 53.050 0.014 0.000 0.927 140 N CB -0.271 38.224 38.487 0.012 0.000 0.976 140 N HN 0.832 nan 8.380 nan 0.000 0.448 141 E N 0.978 121.191 120.200 0.022 0.000 2.038 141 E HA 0.007 4.358 4.350 0.002 0.000 0.190 141 E C 1.737 178.360 176.600 0.039 0.000 0.967 141 E CA 0.119 56.535 56.400 0.028 0.000 0.816 141 E CB -0.164 29.551 29.700 0.025 0.000 0.784 141 E HN 0.117 nan 8.360 nan 0.000 0.456 142 L N 1.004 122.249 121.223 0.037 0.000 2.034 142 L HA -0.283 4.058 4.340 0.002 0.000 0.217 142 L C 2.631 179.545 176.870 0.074 0.000 1.077 142 L CA 1.411 56.279 54.840 0.047 0.000 0.769 142 L CB -0.483 41.590 42.059 0.022 0.000 0.890 142 L HN 0.154 nan 8.230 nan 0.000 0.435 143 V N -0.894 119.049 119.914 0.049 0.000 2.229 143 V HA -0.240 3.881 4.120 0.002 0.000 0.243 143 V C 2.494 178.647 176.094 0.098 0.000 1.042 143 V CA 1.736 64.072 62.300 0.061 0.000 1.000 143 V CB -0.474 31.361 31.823 0.021 0.000 0.637 143 V HN 0.412 nan 8.190 nan 0.000 0.446 144 E N 0.360 120.597 120.200 0.062 0.000 2.130 144 E HA -0.191 4.160 4.350 0.002 0.000 0.196 144 E C 2.445 179.080 176.600 0.058 0.000 0.998 144 E CA 1.729 58.160 56.400 0.051 0.000 0.806 144 E CB -0.313 29.406 29.700 0.031 0.000 0.738 144 E HN 0.598 nan 8.360 nan 0.000 0.459 145 S N 0.513 116.254 115.700 0.068 0.000 2.351 145 S HA -0.205 4.266 4.470 0.002 0.000 0.220 145 S C 1.837 176.480 174.600 0.072 0.000 1.035 145 S CA 1.357 59.593 58.200 0.060 0.000 1.031 145 S CB -0.673 62.569 63.200 0.071 0.000 0.928 145 S HN 0.364 nan 8.310 nan 0.000 0.433 146 Y N 2.716 123.016 120.300 0.000 0.000 2.193 146 Y HA -0.194 4.357 4.550 0.001 0.000 0.285 146 Y C 2.373 178.262 175.900 -0.018 0.000 1.166 146 Y CA 1.533 59.633 58.100 0.001 0.000 1.181 146 Y CB -0.138 38.327 38.460 0.009 0.000 0.976 146 Y HN 0.118 nan 8.280 nan 0.000 0.520 147 R N -0.398 120.170 120.500 0.114 0.000 2.115 147 R HA -0.121 4.220 4.340 0.002 0.000 0.230 147 R C 1.871 178.136 176.300 -0.058 0.000 1.111 147 R CA 1.567 57.685 56.100 0.029 0.000 0.976 147 R CB -0.182 30.152 30.300 0.057 0.000 0.870 147 R HN 0.199 nan 8.270 nan 0.000 0.445 148 K N 0.438 120.807 120.400 -0.052 0.000 2.314 148 K HA 0.139 4.460 4.320 0.002 0.000 0.198 148 K C 1.842 178.378 176.600 -0.105 0.000 1.045 148 K CA 0.699 56.948 56.287 -0.064 0.000 0.988 148 K CB 0.041 32.520 32.500 -0.035 0.000 0.783 148 K HN 0.091 nan 8.250 nan 0.000 0.484 149 A N 0.427 123.157 122.820 -0.149 0.000 2.009 149 A HA -0.178 4.143 4.320 0.002 0.000 0.222 149 A C 1.295 178.762 177.584 -0.195 0.000 1.175 149 A CA 1.957 53.883 52.037 -0.185 0.000 0.651 149 A CB -0.261 18.566 19.000 -0.289 0.000 0.815 149 A HN 0.244 nan 8.150 nan 0.000 0.459 150 S N -3.327 112.235 115.700 -0.230 0.000 2.607 150 S HA 0.437 4.908 4.470 0.002 0.000 0.273 150 S C 0.378 174.867 174.600 -0.185 0.000 1.148 150 S CA -0.349 57.721 58.200 -0.216 0.000 0.833 150 S CB 0.822 63.839 63.200 -0.305 0.000 1.130 150 S HN 0.391 nan 8.310 nan 0.000 0.470 151 N N 0.947 119.547 118.700 -0.167 0.000 2.368 151 N HA 0.071 4.812 4.740 0.002 0.000 0.176 151 N C -0.232 175.165 175.510 -0.189 0.000 1.021 151 N CA 0.424 53.391 53.050 -0.138 0.000 0.888 151 N CB 0.040 38.464 38.487 -0.105 0.000 0.995 151 N HN 0.436 nan 8.380 nan 0.000 0.437 152 K N 1.079 121.312 120.400 -0.280 0.000 2.298 152 K HA 0.318 4.639 4.320 0.002 0.000 0.280 152 K C 0.128 176.463 176.600 -0.441 0.000 1.032 152 K CA -0.223 55.794 56.287 -0.450 0.000 0.958 152 K CB 1.227 33.338 32.500 -0.649 0.000 0.978 152 K HN 0.012 nan 8.250 nan 0.000 0.472 153 A N 3.789 126.387 122.820 -0.369 0.000 2.411 153 A HA 0.135 4.456 4.320 0.002 0.000 0.251 153 A C -0.690 176.873 177.584 -0.035 0.000 1.317 153 A CA 0.069 52.014 52.037 -0.152 0.000 0.904 153 A CB -0.488 18.520 19.000 0.014 0.000 0.993 153 A HN 0.703 nan 8.150 nan 0.000 0.504 154 Y N -5.474 114.737 120.300 -0.148 0.000 2.689 154 Y HA 0.744 5.296 4.550 0.002 0.000 0.333 154 Y C -1.099 174.669 175.900 -0.221 0.000 1.208 154 Y CA -2.688 55.353 58.100 -0.098 0.000 1.055 154 Y CB 0.381 38.907 38.460 0.108 0.000 1.304 154 Y HN -0.100 nan 8.280 nan 0.000 0.455 155 F N 0.815 120.975 119.950 0.349 0.000 2.440 155 F HA 0.586 5.114 4.527 0.001 0.000 0.328 155 F C -0.176 175.894 175.800 0.450 0.000 1.070 155 F CA -0.741 57.408 58.000 0.247 0.000 1.011 155 F CB 1.734 40.785 39.000 0.085 0.000 1.226 155 F HN 0.444 nan 8.300 nan 0.000 0.491 156 E N 2.251 122.789 120.200 0.564 0.000 2.279 156 E HA 0.292 4.643 4.350 0.002 0.000 0.252 156 E C -1.388 175.480 176.600 0.446 0.000 0.894 156 E CA -0.515 56.145 56.400 0.433 0.000 0.785 156 E CB 1.712 31.599 29.700 0.313 0.000 1.237 156 E HN 0.688 nan 8.360 nan 0.000 0.418 157 W N 1.907 123.226 121.300 0.032 0.000 3.018 157 W HA 0.641 5.302 4.660 0.002 0.000 0.382 157 W C -1.301 175.171 176.519 -0.077 0.000 1.161 157 W CA -0.779 56.554 57.345 -0.021 0.000 1.144 157 W CB 0.702 30.145 29.460 -0.028 0.000 1.499 157 W HN 0.246 nan 8.180 nan 0.000 0.596 158 T N 0.389 114.674 114.554 -0.448 0.000 2.901 158 T HA 0.780 5.131 4.350 0.002 0.000 0.293 158 T C -1.381 172.987 174.700 -0.554 0.000 1.084 158 T CA -0.787 60.960 62.100 -0.588 0.000 1.008 158 T CB 2.083 70.696 68.868 -0.425 0.000 1.170 158 T HN 1.002 nan 8.240 nan 0.000 0.509 159 I N 0.440 120.726 120.570 -0.472 0.000 2.743 159 I HA 0.309 4.480 4.170 0.002 0.000 0.292 159 I C -0.860 175.104 176.117 -0.254 0.000 1.343 159 I CA -0.713 60.423 61.300 -0.273 0.000 1.038 159 I CB 2.210 40.087 38.000 -0.204 0.000 1.311 159 I HN 0.838 nan 8.210 nan 0.000 0.426 160 E N 4.734 124.813 120.200 -0.201 0.000 2.398 160 E HA 0.204 4.555 4.350 0.002 0.000 0.263 160 E C 0.928 177.389 176.600 -0.231 0.000 1.046 160 E CA 0.408 56.680 56.400 -0.213 0.000 0.908 160 E CB 1.197 30.793 29.700 -0.174 0.000 0.963 160 E HN 0.711 nan 8.360 nan 0.000 0.431 161 A N 4.117 126.760 122.820 -0.295 0.000 1.903 161 A HA -0.307 4.014 4.320 0.002 0.000 0.219 161 A C 2.037 179.236 177.584 -0.641 0.000 1.191 161 A CA 2.271 54.017 52.037 -0.486 0.000 0.638 161 A CB -0.666 17.919 19.000 -0.692 0.000 0.823 161 A HN 0.808 nan 8.150 nan 0.000 0.451 162 R N -0.807 119.351 120.500 -0.570 0.000 2.152 162 R HA -0.119 4.221 4.340 0.002 0.000 0.232 162 R C 0.326 176.556 176.300 -0.117 0.000 1.117 162 R CA 1.691 57.621 56.100 -0.283 0.000 0.981 162 R CB -0.604 29.639 30.300 -0.095 0.000 0.870 162 R HN 0.391 nan 8.270 nan 0.000 0.451 163 D N 0.736 121.064 120.400 -0.119 0.000 2.339 163 D HA -0.014 4.627 4.640 0.002 0.000 0.217 163 D C 1.656 177.937 176.300 -0.032 0.000 1.050 163 D CA 0.076 54.043 54.000 -0.055 0.000 0.856 163 D CB 0.204 40.975 40.800 -0.047 0.000 0.922 163 D HN 0.146 nan 8.370 nan 0.000 0.518 164 L N 1.657 122.849 121.223 -0.051 0.000 2.042 164 L HA -0.179 4.162 4.340 0.002 0.000 0.210 164 L C 2.078 178.955 176.870 0.012 0.000 1.076 164 L CA 1.517 56.354 54.840 -0.005 0.000 0.749 164 L CB -0.607 41.456 42.059 0.007 0.000 0.893 164 L HN -0.042 nan 8.230 nan 0.000 0.432 165 S N -1.694 114.015 115.700 0.016 0.000 2.595 165 S HA -0.072 4.399 4.470 0.002 0.000 0.235 165 S C 1.629 176.233 174.600 0.006 0.000 0.974 165 S CA 0.399 58.611 58.200 0.020 0.000 0.942 165 S CB -0.486 62.738 63.200 0.041 0.000 0.766 165 S HN 0.281 nan 8.310 nan 0.000 0.536 166 L N 0.794 122.018 121.223 0.002 0.000 2.418 166 L HA 0.396 4.737 4.340 0.002 0.000 0.218 166 L C 0.848 177.706 176.870 -0.019 0.000 1.125 166 L CA 0.456 55.290 54.840 -0.009 0.000 0.835 166 L CB -0.762 41.292 42.059 -0.009 0.000 0.953 166 L HN 0.399 nan 8.230 nan 0.000 0.454 167 L N -0.375 120.843 121.223 -0.008 0.000 2.456 167 L HA 0.202 4.543 4.340 0.002 0.000 0.272 167 L C 1.165 178.008 176.870 -0.044 0.000 1.189 167 L CA -0.148 54.679 54.840 -0.022 0.000 0.846 167 L CB 0.349 42.417 42.059 0.015 0.000 1.111 167 L HN 0.210 nan 8.230 nan 0.000 0.475 168 G N 1.493 110.244 108.800 -0.082 0.000 2.684 168 G HA2 0.105 4.066 3.960 0.002 0.000 0.255 168 G HA3 0.105 4.066 3.960 0.002 0.000 0.255 168 G C 0.836 175.706 174.900 -0.049 0.000 1.219 168 G CA -0.281 44.765 45.100 -0.089 0.000 0.901 168 G HN 0.750 nan 8.290 nan 0.000 0.548 169 S N -0.724 114.958 115.700 -0.030 0.000 2.355 169 S HA -0.102 4.369 4.470 0.002 0.000 0.222 169 S C 1.829 176.522 174.600 0.156 0.000 1.031 169 S CA 1.295 59.525 58.200 0.050 0.000 0.993 169 S CB -0.474 62.768 63.200 0.069 0.000 0.859 169 S HN 0.674 nan 8.310 nan 0.000 0.453 170 H N 0.254 119.338 119.070 0.023 0.000 2.321 170 H HA -0.027 4.530 4.556 0.001 0.000 0.300 170 H C 2.229 177.612 175.328 0.092 0.000 1.087 170 H CA 1.351 57.465 56.048 0.111 0.000 1.319 170 H CB -0.142 29.751 29.762 0.217 0.000 1.379 170 H HN 0.152 nan 8.280 nan 0.000 0.501 171 V N 1.029 120.941 119.914 -0.004 0.000 2.343 171 V HA -0.258 3.863 4.120 0.002 0.000 0.247 171 V C 2.532 178.634 176.094 0.014 0.000 1.051 171 V CA 1.872 64.033 62.300 -0.233 0.000 1.036 171 V CB -0.428 31.119 31.823 -0.460 0.000 0.654 171 V HN 0.257 nan 8.190 nan 0.000 0.451 172 R N 1.204 121.718 120.500 0.024 0.000 2.080 172 R HA -0.158 4.183 4.340 0.002 0.000 0.236 172 R C 2.167 178.495 176.300 0.048 0.000 1.137 172 R CA 1.851 57.970 56.100 0.031 0.000 0.943 172 R CB -0.600 29.698 30.300 -0.004 0.000 0.846 172 R HN 0.477 nan 8.270 nan 0.000 0.431 173 K N -0.470 119.965 120.400 0.059 0.000 2.211 173 K HA 0.010 4.331 4.320 0.002 0.000 0.203 173 K C 1.777 178.457 176.600 0.133 0.000 1.050 173 K CA 1.246 57.554 56.287 0.034 0.000 0.945 173 K CB -0.048 32.449 32.500 -0.004 0.000 0.732 173 K HN 0.284 nan 8.250 nan 0.000 0.451 174 A N 0.884 123.862 122.820 0.264 0.000 2.169 174 A HA 0.028 4.349 4.320 0.002 0.000 0.212 174 A C 0.707 178.652 177.584 0.601 0.000 1.153 174 A CA 0.416 52.727 52.037 0.456 0.000 0.756 174 A CB 0.053 19.388 19.000 0.560 0.000 0.813 174 A HN 0.076 nan 8.150 nan 0.000 0.471 175 T N 0.889 115.700 114.554 0.428 0.000 2.817 175 T HA 0.522 4.873 4.350 0.002 0.000 0.293 175 T C -0.572 174.342 174.700 0.356 0.000 0.964 175 T CA 0.119 62.413 62.100 0.323 0.000 1.085 175 T CB 0.254 69.284 68.868 0.270 0.000 0.921 175 T HN 0.424 nan 8.240 nan 0.000 0.502 176 Y N 0.247 120.656 120.300 0.181 0.000 2.638 176 Y HA 0.708 5.259 4.550 0.001 0.000 0.339 176 Y C -0.195 175.612 175.900 -0.155 0.000 1.084 176 Y CA -1.491 56.650 58.100 0.068 0.000 1.068 176 Y CB 1.009 39.222 38.460 -0.413 0.000 1.294 176 Y HN 0.413 nan 8.280 nan 0.000 0.480 177 Q N 0.398 119.952 119.800 -0.411 0.000 2.199 177 Q HA 0.706 5.047 4.340 0.002 0.000 0.205 177 Q C -0.822 174.927 176.000 -0.418 0.000 1.001 177 Q CA -0.801 54.603 55.803 -0.665 0.000 1.019 177 Q CB 1.984 30.119 28.738 -1.006 0.000 1.132 177 Q HN 0.899 nan 8.270 nan 0.000 0.530 178 T N -1.941 112.518 114.554 -0.158 0.000 2.883 178 T HA 0.635 4.986 4.350 0.002 0.000 0.296 178 T C -1.323 173.544 174.700 0.277 0.000 1.117 178 T CA -0.809 61.331 62.100 0.066 0.000 1.006 178 T CB 0.952 69.790 68.868 -0.049 0.000 1.191 178 T HN 0.576 nan 8.240 nan 0.000 0.508 179 Y N -0.468 119.950 120.300 0.197 0.000 2.545 179 Y HA 0.904 5.455 4.550 0.002 0.000 0.348 179 Y C -0.676 175.260 175.900 0.061 0.000 1.002 179 Y CA -1.741 56.427 58.100 0.113 0.000 1.039 179 Y CB 1.200 39.708 38.460 0.079 0.000 1.271 179 Y HN 1.028 nan 8.280 nan 0.000 0.467 180 A N 3.669 126.607 122.820 0.197 0.000 2.356 180 A HA 0.839 5.160 4.320 0.002 0.000 0.323 180 A C -2.790 174.897 177.584 0.171 0.000 1.119 180 A CA -2.251 49.847 52.037 0.101 0.000 0.790 180 A CB 1.033 20.069 19.000 0.059 0.000 1.273 180 A HN 0.628 nan 8.150 nan 0.000 0.452 181 P HA 0.236 nan 4.420 nan 0.000 0.274 181 P C -0.683 176.680 177.300 0.105 0.000 1.260 181 P CA -0.039 63.141 63.100 0.134 0.000 0.793 181 P CB 0.672 32.436 31.700 0.106 0.000 1.048 182 I N 1.606 122.232 120.570 0.094 0.000 2.313 182 I HA 0.110 4.281 4.170 0.002 0.000 0.286 182 I C 1.605 177.780 176.117 0.097 0.000 1.091 182 I CA -0.283 61.075 61.300 0.096 0.000 1.216 182 I CB 0.142 38.193 38.000 0.086 0.000 1.434 182 I HN 0.177 nan 8.210 nan 0.000 0.487 183 L N 5.552 126.836 121.223 0.102 0.000 2.395 183 L HA -0.048 4.293 4.340 0.002 0.000 0.218 183 L C 0.832 177.754 176.870 0.087 0.000 1.130 183 L CA 0.407 55.294 54.840 0.078 0.000 0.826 183 L CB -0.416 41.683 42.059 0.065 0.000 0.941 183 L HN 0.474 nan 8.230 nan 0.000 0.451 184 Y N 2.444 122.753 120.300 0.016 0.000 2.425 184 Y HA 0.105 4.656 4.550 0.001 0.000 0.331 184 Y C 0.007 175.920 175.900 0.022 0.000 1.157 184 Y CA -0.407 57.703 58.100 0.016 0.000 1.372 184 Y CB 0.335 38.804 38.460 0.015 0.000 1.253 184 Y HN 0.061 nan 8.280 nan 0.000 0.536 185 E N 5.055 124.765 120.200 -0.816 0.000 2.218 185 E HA 0.261 4.612 4.350 0.002 0.000 0.263 185 E C -1.029 175.193 176.600 -0.630 0.000 0.879 185 E CA -0.726 55.348 56.400 -0.543 0.000 0.762 185 E CB 1.234 30.783 29.700 -0.252 0.000 1.166 185 E HN 0.755 nan 8.360 nan 0.000 0.415 186 N N 1.428 119.927 118.700 -0.335 0.000 2.431 186 N HA 0.191 4.932 4.740 0.002 0.000 0.289 186 N C -0.443 175.079 175.510 0.021 0.000 1.277 186 N CA -0.367 52.630 53.050 -0.089 0.000 0.972 186 N CB 0.624 39.176 38.487 0.108 0.000 1.143 186 N HN 0.538 nan 8.380 nan 0.000 0.578 187 D N -1.030 119.445 120.400 0.125 0.000 3.216 187 D HA -0.040 4.601 4.640 0.002 0.000 0.348 187 D C 0.081 176.558 176.300 0.295 0.000 1.407 187 D CA -0.196 53.925 54.000 0.200 0.000 0.744 187 D CB -0.774 40.082 40.800 0.094 0.000 1.264 187 D HN 0.655 nan 8.370 nan 0.000 0.543 188 H N 0.112 119.288 119.070 0.176 0.000 2.457 188 H HA -0.093 4.464 4.556 0.001 0.000 0.294 188 H C 0.572 175.955 175.328 0.092 0.000 1.064 188 H CA 0.820 56.905 56.048 0.061 0.000 1.330 188 H CB -0.006 29.706 29.762 -0.084 0.000 1.395 188 H HN 0.302 nan 8.280 nan 0.000 0.541 189 F N 0.234 120.364 119.950 0.300 0.000 2.098 189 F HA -0.105 4.423 4.527 0.002 0.000 0.294 189 F C 2.444 178.374 175.800 0.216 0.000 1.107 189 F CA 1.372 59.550 58.000 0.296 0.000 1.234 189 F CB -0.843 38.405 39.000 0.413 0.000 1.002 189 F HN 0.110 nan 8.300 nan 0.000 0.472 190 F N 1.521 121.666 119.950 0.324 0.000 2.126 190 F HA -0.227 4.301 4.527 0.002 0.000 0.299 190 F C 2.034 177.853 175.800 0.032 0.000 1.096 190 F CA 2.106 60.207 58.000 0.167 0.000 1.255 190 F CB -0.763 38.327 39.000 0.150 0.000 0.997 190 F HN -0.034 nan 8.300 nan 0.000 0.479 191 D N -0.840 119.703 120.400 0.238 0.000 2.178 191 D HA -0.237 4.404 4.640 0.002 0.000 0.201 191 D C 1.931 178.123 176.300 -0.181 0.000 0.980 191 D CA 1.527 55.551 54.000 0.040 0.000 0.842 191 D CB -0.827 40.009 40.800 0.061 0.000 0.948 191 D HN 0.478 nan 8.370 nan 0.000 0.472 192 Y N 0.889 120.978 120.300 -0.351 0.000 2.145 192 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 192 Y C 2.285 177.972 175.900 -0.355 0.000 1.145 192 Y CA 1.495 59.350 58.100 -0.408 0.000 1.148 192 Y CB -0.222 37.940 38.460 -0.498 0.000 0.981 192 Y HN -0.132 nan 8.280 nan 0.000 0.507 193 M N -0.208 119.204 119.600 -0.313 0.000 2.059 193 M HA -0.269 4.212 4.480 0.002 0.000 0.259 193 M C 2.416 178.468 176.300 -0.414 0.000 1.072 193 M CA 2.091 57.178 55.300 -0.354 0.000 1.117 193 M CB -0.639 31.772 32.600 -0.315 0.000 1.320 193 M HN 0.320 nan 8.290 nan 0.000 0.408 194 Q N 1.258 120.745 119.800 -0.521 0.000 2.061 194 Q HA -0.224 4.117 4.340 0.002 0.000 0.204 194 Q C 1.806 177.615 176.000 -0.318 0.000 0.984 194 Q CA 1.715 57.250 55.803 -0.445 0.000 0.846 194 Q CB -0.381 28.044 28.738 -0.522 0.000 0.902 194 Q HN 0.424 nan 8.270 nan 0.000 0.421 195 K N 0.062 120.269 120.400 -0.321 0.000 2.362 195 K HA -0.004 4.317 4.320 0.002 0.000 0.200 195 K C 0.185 176.579 176.600 -0.344 0.000 1.046 195 K CA 0.379 56.494 56.287 -0.287 0.000 0.952 195 K CB 0.281 32.614 32.500 -0.279 0.000 0.753 195 K HN 0.080 nan 8.250 nan 0.000 0.466 196 S N -0.359 115.078 115.700 -0.439 0.000 2.801 196 S HA 0.261 4.732 4.470 0.002 0.000 0.312 196 S C 0.152 174.598 174.600 -0.257 0.000 1.112 196 S CA -0.875 57.068 58.200 -0.428 0.000 0.943 196 S CB 1.684 64.419 63.200 -0.776 0.000 1.269 196 S HN 0.114 nan 8.310 nan 0.000 0.558 197 K N -0.020 120.278 120.400 -0.170 0.000 2.391 197 K HA -0.274 4.047 4.320 0.002 0.000 0.176 197 K C -0.474 176.212 176.600 0.143 0.000 0.702 197 K CA 2.676 58.969 56.287 0.009 0.000 0.958 197 K CB -0.400 32.121 32.500 0.036 0.000 0.547 197 K HN 0.454 nan 8.250 nan 0.000 0.891 198 F N 0.007 119.938 119.950 -0.031 0.000 3.588 198 F HA 0.264 4.792 4.527 0.002 0.000 0.396 198 F C -1.182 174.659 175.800 0.068 0.000 1.213 198 F CA -0.459 57.537 58.000 -0.007 0.000 1.387 198 F CB 1.288 40.290 39.000 0.003 0.000 2.059 198 F HN 0.269 nan 8.300 nan 0.000 0.754 199 H N 5.466 124.500 119.070 -0.061 0.000 3.184 199 H HA 0.355 4.912 4.556 0.001 0.000 0.317 199 H C -1.488 173.789 175.328 -0.085 0.000 1.065 199 H CA -0.393 55.637 56.048 -0.030 0.000 1.462 199 H CB 1.484 31.236 29.762 -0.016 0.000 2.037 199 H HN 0.421 nan 8.280 nan 0.000 0.431 200 L N 4.187 125.208 121.223 -0.337 0.000 2.380 200 L HA 0.156 4.497 4.340 0.002 0.000 0.273 200 L C 1.784 178.622 176.870 -0.053 0.000 1.138 200 L CA -0.038 54.700 54.840 -0.170 0.000 0.832 200 L CB 1.262 43.227 42.059 -0.157 0.000 1.124 200 L HN 0.704 nan 8.230 nan 0.000 0.454 201 T N -0.568 114.014 114.554 0.047 0.000 4.252 201 T HA 0.331 4.682 4.350 0.002 0.000 0.227 201 T C 1.317 176.091 174.700 0.123 0.000 0.805 201 T CA 0.301 62.483 62.100 0.136 0.000 1.994 201 T CB 0.385 69.357 68.868 0.173 0.000 2.236 201 T HN 0.612 nan 8.240 nan 0.000 0.337 202 I N -0.522 120.138 120.570 0.150 0.000 4.157 202 I HA -0.300 3.871 4.170 0.002 0.000 0.103 202 I C 1.567 177.737 176.117 0.089 0.000 0.480 202 I CA 2.065 63.430 61.300 0.109 0.000 1.214 202 I CB -1.011 37.031 38.000 0.070 0.000 1.076 202 I HN 0.669 nan 8.210 nan 0.000 0.181 203 E N -0.117 120.131 120.200 0.081 0.000 2.603 203 E HA 0.167 4.518 4.350 0.002 0.000 0.224 203 E C 1.759 178.375 176.600 0.027 0.000 0.896 203 E CA 0.621 57.035 56.400 0.023 0.000 1.224 203 E CB 0.611 30.302 29.700 -0.015 0.000 1.206 203 E HN 0.580 nan 8.360 nan 0.000 0.576 204 G N 3.191 112.061 108.800 0.118 0.000 2.628 204 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 204 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 204 G C -0.568 174.407 174.900 0.125 0.000 1.240 204 G CA 1.012 46.191 45.100 0.132 0.000 0.792 204 G HN 0.210 nan 8.290 nan 0.000 0.593 205 P HA -0.079 nan 4.420 nan 0.000 0.221 205 P C 1.464 178.930 177.300 0.276 0.000 1.145 205 P CA 1.720 65.062 63.100 0.403 0.000 0.795 205 P CB -0.015 31.983 31.700 0.497 0.000 0.775 206 K N 1.119 121.597 120.400 0.130 0.000 2.007 206 K HA -0.085 4.236 4.320 0.002 0.000 0.206 206 K C 2.088 178.704 176.600 0.026 0.000 1.047 206 K CA 1.708 58.032 56.287 0.062 0.000 0.937 206 K CB -1.129 31.367 32.500 -0.007 0.000 0.718 206 K HN 0.017 nan 8.250 nan 0.000 0.438 207 V N 0.060 119.873 119.914 -0.169 0.000 2.407 207 V HA -0.151 3.970 4.120 0.002 0.000 0.248 207 V C 2.155 178.336 176.094 0.144 0.000 1.055 207 V CA 1.523 63.675 62.300 -0.246 0.000 1.049 207 V CB -0.675 30.852 31.823 -0.493 0.000 0.662 207 V HN 0.366 nan 8.190 nan 0.000 0.455 208 L N 1.629 122.941 121.223 0.148 0.000 2.005 208 L HA 0.150 4.490 4.340 0.002 0.000 0.207 208 L C 2.713 179.767 176.870 0.307 0.000 1.072 208 L CA 2.480 57.445 54.840 0.208 0.000 0.744 208 L CB -1.290 40.894 42.059 0.208 0.000 0.895 208 L HN 0.335 nan 8.230 nan 0.000 0.433 209 A N -1.328 121.719 122.820 0.379 0.000 1.908 209 A HA -0.319 4.002 4.320 0.002 0.000 0.218 209 A C 2.328 180.068 177.584 0.261 0.000 1.181 209 A CA 2.075 54.282 52.037 0.283 0.000 0.627 209 A CB -1.313 17.705 19.000 0.029 0.000 0.818 209 A HN 0.652 nan 8.150 nan 0.000 0.445 210 Y N -0.038 120.348 120.300 0.144 0.000 2.114 210 Y HA -0.187 4.364 4.550 0.001 0.000 0.284 210 Y C 2.019 177.932 175.900 0.023 0.000 1.143 210 Y CA 1.770 59.932 58.100 0.103 0.000 1.135 210 Y CB -0.292 38.345 38.460 0.295 0.000 0.980 210 Y HN 0.198 nan 8.280 nan 0.000 0.499 211 L N 0.122 121.439 121.223 0.155 0.000 2.042 211 L HA -0.237 4.104 4.340 0.002 0.000 0.210 211 L C 2.385 179.185 176.870 -0.117 0.000 1.076 211 L CA 1.608 56.459 54.840 0.019 0.000 0.749 211 L CB -1.462 40.718 42.059 0.202 0.000 0.893 211 L HN 0.357 nan 8.230 nan 0.000 0.432 212 L N -1.258 119.938 121.223 -0.046 0.000 2.201 212 L HA -0.121 4.220 4.340 0.002 0.000 0.212 212 L C 2.437 179.293 176.870 -0.024 0.000 1.105 212 L CA 1.010 55.808 54.840 -0.071 0.000 0.775 212 L CB -0.927 40.967 42.059 -0.275 0.000 0.913 212 L HN 0.368 nan 8.230 nan 0.000 0.440 213 G N 0.092 108.667 108.800 -0.375 0.000 2.404 213 G HA2 -0.188 3.773 3.960 0.002 0.000 0.215 213 G HA3 -0.188 3.773 3.960 0.002 0.000 0.215 213 G C 1.595 176.122 174.900 -0.621 0.000 1.174 213 G CA 0.397 44.957 45.100 -0.900 0.000 0.780 213 G HN 0.217 nan 8.290 nan 0.000 0.537 214 L N -0.127 120.686 121.223 -0.683 0.000 2.079 214 L HA -0.086 4.255 4.340 0.002 0.000 0.210 214 L C 2.737 179.218 176.870 -0.647 0.000 1.081 214 L CA 1.391 55.758 54.840 -0.788 0.000 0.752 214 L CB -0.412 40.891 42.059 -1.261 0.000 0.896 214 L HN 0.587 nan 8.230 nan 0.000 0.433 215 W N 0.952 121.895 121.300 -0.596 0.000 2.381 215 W HA -0.170 4.491 4.660 0.001 0.000 0.301 215 W C 2.086 178.543 176.519 -0.104 0.000 1.205 215 W CA 0.935 58.145 57.345 -0.224 0.000 1.285 215 W CB -0.334 29.091 29.460 -0.058 0.000 1.133 215 W HN 0.028 nan 8.180 nan 0.000 0.521 216 I N 2.195 122.540 120.570 -0.374 0.000 2.286 216 I HA -0.174 3.997 4.170 0.002 0.000 0.248 216 I C 2.797 178.722 176.117 -0.321 0.000 1.115 216 I CA 1.834 62.929 61.300 -0.341 0.000 1.392 216 I CB -1.943 36.134 38.000 0.128 0.000 1.065 216 I HN 0.075 nan 8.210 nan 0.000 0.418 217 G N -0.234 108.387 108.800 -0.297 0.000 2.421 217 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 217 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 217 G C 0.648 175.435 174.900 -0.189 0.000 1.171 217 G CA 1.065 46.026 45.100 -0.231 0.000 0.775 217 G HN 0.388 nan 8.290 nan 0.000 0.543 218 D N -1.074 119.199 120.400 -0.212 0.000 3.453 218 D HA 0.319 4.960 4.640 0.002 0.000 0.312 218 D C 0.292 176.540 176.300 -0.087 0.000 1.349 218 D CA -0.009 53.916 54.000 -0.124 0.000 0.739 218 D CB -0.052 40.718 40.800 -0.051 0.000 1.312 218 D HN 0.267 nan 8.370 nan 0.000 0.628 219 G N 0.250 108.891 108.800 -0.266 0.000 2.441 219 G HA2 0.524 4.485 3.960 0.002 0.000 0.334 219 G HA3 0.524 4.485 3.960 0.002 0.000 0.334 219 G C -0.327 174.415 174.900 -0.263 0.000 1.161 219 G CA -0.594 44.392 45.100 -0.190 0.000 0.935 219 G HN 0.187 nan 8.290 nan 0.000 0.488 220 L N 1.016 122.244 121.223 0.008 0.000 2.416 220 L HA 0.069 4.410 4.340 0.002 0.000 0.272 220 L C 1.280 178.259 176.870 0.181 0.000 1.161 220 L CA -0.042 54.834 54.840 0.061 0.000 0.845 220 L CB 1.601 43.730 42.059 0.118 0.000 1.119 220 L HN 0.527 nan 8.230 nan 0.000 0.464 221 S N 1.008 116.804 115.700 0.160 0.000 2.660 221 S HA -0.060 4.411 4.470 0.002 0.000 0.228 221 S C 0.726 175.656 174.600 0.551 0.000 0.966 221 S CA 0.447 58.880 58.200 0.388 0.000 0.940 221 S CB -0.341 62.993 63.200 0.224 0.000 0.773 221 S HN 0.773 nan 8.310 nan 0.000 0.535 222 D N 0.551 121.118 120.400 0.279 0.000 2.539 222 D HA 0.069 4.710 4.640 0.002 0.000 0.232 222 D C 0.340 176.171 176.300 -0.781 0.000 1.256 222 D CA -0.318 53.653 54.000 -0.048 0.000 0.810 222 D CB 0.330 41.124 40.800 -0.010 0.000 1.090 222 D HN 0.472 nan 8.370 nan 0.000 0.519 223 R N -1.484 118.572 120.500 -0.740 0.000 2.752 223 R HA 0.647 4.988 4.340 0.002 0.000 0.277 223 R C -1.409 174.779 176.300 -0.188 0.000 1.024 223 R CA -0.782 54.785 56.100 -0.889 0.000 0.866 223 R CB 0.357 30.384 30.300 -0.455 0.000 1.278 223 R HN -0.166 nan 8.270 nan 0.000 0.473 224 A N 1.108 123.865 122.820 -0.106 0.000 3.077 224 A HA 0.280 4.601 4.320 0.002 0.000 0.255 224 A C -0.108 177.497 177.584 0.034 0.000 1.728 224 A CA 0.300 52.421 52.037 0.139 0.000 1.383 224 A CB -1.192 17.862 19.000 0.091 0.000 1.097 224 A HN 0.627 nan 8.150 nan 0.000 0.634 225 T N -1.345 113.284 114.554 0.125 0.000 2.876 225 T HA 0.802 5.153 4.350 0.002 0.000 0.289 225 T C -0.557 174.211 174.700 0.112 0.000 1.014 225 T CA -0.690 61.364 62.100 -0.077 0.000 0.986 225 T CB 1.435 70.236 68.868 -0.111 0.000 1.021 225 T HN 0.940 nan 8.240 nan 0.000 0.458 226 F N -1.193 118.751 119.950 -0.010 0.000 2.745 226 F HA 0.833 5.361 4.527 0.002 0.000 0.316 226 F C -0.773 174.990 175.800 -0.062 0.000 1.155 226 F CA -1.400 56.584 58.000 -0.026 0.000 0.937 226 F CB 0.688 39.689 39.000 0.002 0.000 1.361 226 F HN 0.585 nan 8.300 nan 0.000 0.472 227 S N 0.453 116.330 115.700 0.295 0.000 2.646 227 S HA 0.820 5.291 4.470 0.002 0.000 0.276 227 S C -0.961 173.785 174.600 0.244 0.000 1.222 227 S CA -0.710 57.589 58.200 0.165 0.000 1.014 227 S CB 1.809 65.059 63.200 0.084 0.000 0.991 227 S HN 0.671 nan 8.310 nan 0.000 0.533 228 V N 1.476 121.480 119.914 0.151 0.000 2.817 228 V HA 0.211 4.332 4.120 0.002 0.000 0.303 228 V C -1.117 175.050 176.094 0.122 0.000 1.151 228 V CA -0.943 61.454 62.300 0.163 0.000 0.929 228 V CB 2.263 34.214 31.823 0.214 0.000 1.030 228 V HN 0.999 nan 8.190 nan 0.000 0.427 229 D N 2.961 123.421 120.400 0.099 0.000 2.487 229 D HA 0.039 4.680 4.640 0.002 0.000 0.243 229 D C 1.399 177.754 176.300 0.091 0.000 1.154 229 D CA 1.072 55.119 54.000 0.079 0.000 0.876 229 D CB 1.439 42.276 40.800 0.062 0.000 1.161 229 D HN 0.649 nan 8.370 nan 0.000 0.478 230 S N 3.917 119.664 115.700 0.077 0.000 2.406 230 S HA -0.146 4.325 4.470 0.002 0.000 0.228 230 S C 1.684 176.310 174.600 0.045 0.000 1.020 230 S CA 0.420 58.664 58.200 0.072 0.000 0.965 230 S CB -0.105 63.130 63.200 0.059 0.000 0.798 230 S HN 0.576 nan 8.310 nan 0.000 0.488 231 R N 1.272 121.794 120.500 0.037 0.000 2.235 231 R HA 0.173 4.514 4.340 0.002 0.000 0.213 231 R C 0.039 176.353 176.300 0.023 0.000 1.059 231 R CA 0.819 56.933 56.100 0.024 0.000 0.997 231 R CB -0.228 30.085 30.300 0.021 0.000 0.884 231 R HN 0.344 nan 8.270 nan 0.000 0.462 232 D N 0.488 120.909 120.400 0.035 0.000 2.441 232 D HA 0.060 4.701 4.640 0.002 0.000 0.221 232 D C 0.373 176.688 176.300 0.026 0.000 1.156 232 D CA 0.081 54.101 54.000 0.034 0.000 0.896 232 D CB 1.272 42.102 40.800 0.050 0.000 1.028 232 D HN 0.006 nan 8.370 nan 0.000 0.509 233 T N 0.891 115.446 114.554 0.002 0.000 2.708 233 T HA -0.126 4.225 4.350 0.002 0.000 0.266 233 T C 1.941 176.630 174.700 -0.019 0.000 1.037 233 T CA 1.036 63.124 62.100 -0.019 0.000 1.146 233 T CB 0.082 68.934 68.868 -0.028 0.000 0.865 233 T HN 0.266 nan 8.240 nan 0.000 0.435 234 S N 1.426 117.113 115.700 -0.021 0.000 2.402 234 S HA 0.025 4.496 4.470 0.002 0.000 0.229 234 S C 1.918 176.504 174.600 -0.023 0.000 1.021 234 S CA 0.464 58.641 58.200 -0.038 0.000 0.974 234 S CB -0.413 62.750 63.200 -0.062 0.000 0.800 234 S HN 0.248 nan 8.310 nan 0.000 0.484 235 L N 1.502 122.735 121.223 0.017 0.000 2.109 235 L HA 0.134 4.475 4.340 0.002 0.000 0.207 235 L C 2.099 179.034 176.870 0.108 0.000 1.086 235 L CA 1.615 56.490 54.840 0.059 0.000 0.760 235 L CB -0.528 41.585 42.059 0.090 0.000 0.910 235 L HN 0.256 nan 8.230 nan 0.000 0.437 236 M N -1.054 118.616 119.600 0.116 0.000 2.175 236 M HA -0.172 4.309 4.480 0.002 0.000 0.264 236 M C 2.052 178.429 176.300 0.129 0.000 1.063 236 M CA 1.541 56.956 55.300 0.193 0.000 1.119 236 M CB -0.395 32.234 32.600 0.049 0.000 1.377 236 M HN 0.315 nan 8.290 nan 0.000 0.415 237 E N 0.062 120.280 120.200 0.031 0.000 2.051 237 E HA -0.238 4.113 4.350 0.002 0.000 0.192 237 E C 1.996 178.607 176.600 0.018 0.000 0.991 237 E CA 1.139 57.545 56.400 0.010 0.000 0.799 237 E CB -0.221 29.464 29.700 -0.025 0.000 0.748 237 E HN 0.291 nan 8.360 nan 0.000 0.449 238 R N 1.342 121.817 120.500 -0.043 0.000 2.096 238 R HA -0.163 4.178 4.340 0.002 0.000 0.240 238 R C 2.162 178.394 176.300 -0.113 0.000 1.139 238 R CA 1.533 57.513 56.100 -0.200 0.000 0.952 238 R CB -0.878 29.250 30.300 -0.285 0.000 0.854 238 R HN 0.025 nan 8.270 nan 0.000 0.436 239 V N 0.244 120.219 119.914 0.102 0.000 2.332 239 V HA -0.267 3.854 4.120 0.002 0.000 0.248 239 V C 2.144 178.391 176.094 0.255 0.000 1.055 239 V CA 2.418 64.868 62.300 0.250 0.000 1.038 239 V CB -0.838 31.180 31.823 0.324 0.000 0.651 239 V HN 0.505 nan 8.190 nan 0.000 0.450 240 T N -0.437 114.269 114.554 0.253 0.000 2.674 240 T HA -0.245 4.106 4.350 0.002 0.000 0.265 240 T C 1.892 176.709 174.700 0.195 0.000 1.039 240 T CA 1.804 64.043 62.100 0.232 0.000 1.150 240 T CB -0.285 68.696 68.868 0.189 0.000 0.864 240 T HN 0.669 nan 8.240 nan 0.000 0.427 241 E N -0.255 120.044 120.200 0.166 0.000 2.058 241 E HA -0.210 4.141 4.350 0.002 0.000 0.194 241 E C 1.892 178.693 176.600 0.335 0.000 0.997 241 E CA 1.333 57.852 56.400 0.199 0.000 0.801 241 E CB -0.149 29.642 29.700 0.152 0.000 0.746 241 E HN 0.515 nan 8.360 nan 0.000 0.450 242 Y N -0.054 120.310 120.300 0.106 0.000 2.286 242 Y HA 0.117 4.668 4.550 0.001 0.000 0.293 242 Y C 2.382 178.370 175.900 0.147 0.000 1.124 242 Y CA 0.567 58.739 58.100 0.120 0.000 1.178 242 Y CB -0.997 37.542 38.460 0.132 0.000 1.010 242 Y HN 0.158 nan 8.280 nan 0.000 0.536 243 A N 0.122 123.139 122.820 0.328 0.000 1.933 243 A HA -0.208 4.113 4.320 0.002 0.000 0.218 243 A C 2.152 179.853 177.584 0.196 0.000 1.175 243 A CA 1.795 53.973 52.037 0.235 0.000 0.628 243 A CB -0.617 18.500 19.000 0.195 0.000 0.814 243 A HN 0.493 nan 8.150 nan 0.000 0.444 244 E N -0.164 120.153 120.200 0.195 0.000 2.051 244 E HA -0.206 4.145 4.350 0.002 0.000 0.192 244 E C 2.029 178.732 176.600 0.172 0.000 0.991 244 E CA 1.450 57.949 56.400 0.164 0.000 0.799 244 E CB -0.164 29.624 29.700 0.145 0.000 0.748 244 E HN 0.600 nan 8.360 nan 0.000 0.449 245 K N 0.443 120.952 120.400 0.182 0.000 2.152 245 K HA -0.100 4.221 4.320 0.002 0.000 0.206 245 K C 1.879 178.677 176.600 0.330 0.000 1.048 245 K CA 0.777 57.175 56.287 0.185 0.000 0.933 245 K CB -0.039 32.531 32.500 0.115 0.000 0.721 245 K HN 0.152 nan 8.250 nan 0.000 0.447 246 L N 0.902 122.282 121.223 0.262 0.000 2.627 246 L HA 0.024 4.364 4.340 0.002 0.000 0.233 246 L C 0.051 177.112 176.870 0.319 0.000 1.144 246 L CA 0.124 55.097 54.840 0.223 0.000 0.892 246 L CB -0.361 41.687 42.059 -0.020 0.000 1.039 246 L HN 0.377 nan 8.230 nan 0.000 0.442 247 N N 0.565 119.428 118.700 0.272 0.000 2.776 247 N HA -0.167 4.574 4.740 0.002 0.000 0.249 247 N C -0.384 175.212 175.510 0.144 0.000 1.111 247 N CA 0.440 53.601 53.050 0.185 0.000 0.711 247 N CB -0.876 37.728 38.487 0.194 0.000 1.065 247 N HN 0.280 nan 8.380 nan 0.000 0.556 248 L N -0.063 121.245 121.223 0.142 0.000 2.322 248 L HA 0.585 4.926 4.340 0.002 0.000 0.269 248 L C 0.238 177.184 176.870 0.127 0.000 1.012 248 L CA -0.784 54.130 54.840 0.124 0.000 0.815 248 L CB 2.175 44.303 42.059 0.115 0.000 1.295 248 L HN 0.017 nan 8.230 nan 0.000 0.438 249 C N 1.626 121.005 119.300 0.133 0.000 2.340 249 C HA 0.706 5.167 4.460 0.002 0.000 0.323 249 C C 0.462 175.530 174.990 0.129 0.000 1.260 249 C CA -0.973 58.133 59.018 0.146 0.000 1.464 249 C CB 0.735 28.574 27.740 0.165 0.000 2.156 249 C HN 0.797 nan 8.230 nan 0.000 0.476 250 A N 2.718 125.603 122.820 0.110 0.000 2.252 250 A HA 0.550 4.871 4.320 0.002 0.000 0.309 250 A C -0.035 177.595 177.584 0.078 0.000 1.285 250 A CA -0.049 51.995 52.037 0.012 0.000 0.900 250 A CB 0.262 19.277 19.000 0.024 0.000 1.157 250 A HN 0.858 nan 8.150 nan 0.000 0.536 251 E N 3.364 123.548 120.200 -0.028 0.000 2.092 251 E HA 0.348 4.699 4.350 0.002 0.000 0.271 251 E C -1.448 175.127 176.600 -0.040 0.000 0.919 251 E CA -0.334 56.124 56.400 0.097 0.000 0.760 251 E CB 0.524 30.355 29.700 0.219 0.000 1.106 251 E HN 0.589 nan 8.360 nan 0.000 0.408 252 Y N 2.868 123.160 120.300 -0.013 0.000 2.299 252 Y HA 0.314 4.865 4.550 0.001 0.000 0.326 252 Y C 0.623 176.516 175.900 -0.012 0.000 1.164 252 Y CA -0.344 57.739 58.100 -0.027 0.000 1.234 252 Y CB 1.038 39.492 38.460 -0.011 0.000 1.219 252 Y HN 0.303 nan 8.280 nan 0.000 0.497 253 K N 1.780 122.237 120.400 0.095 0.000 2.443 253 K HA 0.260 4.581 4.320 0.002 0.000 0.252 253 K C -1.638 174.997 176.600 0.060 0.000 0.933 253 K CA -0.830 55.495 56.287 0.063 0.000 0.792 253 K CB 1.089 33.601 32.500 0.020 0.000 1.185 253 K HN 0.633 nan 8.250 nan 0.000 0.425 254 D N 3.458 123.891 120.400 0.055 0.000 2.389 254 D HA 0.038 4.679 4.640 0.002 0.000 0.263 254 D C -0.866 175.453 176.300 0.032 0.000 1.255 254 D CA 1.219 55.246 54.000 0.045 0.000 0.914 254 D CB 0.185 41.005 40.800 0.034 0.000 1.116 254 D HN 0.391 nan 8.370 nan 0.000 0.502 255 R N 1.954 122.473 120.500 0.032 0.000 1.372 255 R HA -0.123 4.217 4.340 0.002 0.000 0.416 255 R C -0.644 175.665 176.300 0.016 0.000 1.264 255 R CA -0.124 55.990 56.100 0.023 0.000 0.821 255 R CB -0.678 29.633 30.300 0.018 0.000 2.770 255 R HN 0.278 nan 8.270 nan 0.000 0.503 256 K N 2.275 122.685 120.400 0.016 0.000 3.054 256 K HA 0.356 4.677 4.320 0.002 0.000 0.203 256 K C -1.273 175.336 176.600 0.015 0.000 1.126 256 K CA -0.076 56.217 56.287 0.009 0.000 1.023 256 K CB 0.710 33.212 32.500 0.003 0.000 0.722 256 K HN 0.540 nan 8.250 nan 0.000 0.441 257 E N -0.247 119.962 120.200 0.015 0.000 2.861 257 E HA 0.052 4.403 4.350 0.002 0.000 0.298 257 E C -2.875 173.734 176.600 0.015 0.000 1.179 257 E CA -1.071 55.338 56.400 0.015 0.000 0.927 257 E CB 0.745 30.455 29.700 0.016 0.000 1.123 257 E HN -0.111 nan 8.360 nan 0.000 0.462 258 P HA -0.074 nan 4.420 nan 0.000 0.254 258 P C -0.920 176.387 177.300 0.012 0.000 1.186 258 P CA 0.453 63.560 63.100 0.011 0.000 0.868 258 P CB 0.218 31.923 31.700 0.009 0.000 0.856 259 Q N 2.224 122.033 119.800 0.015 0.000 2.352 259 Q HA -0.174 4.167 4.340 0.002 0.000 0.347 259 Q C 0.754 176.764 176.000 0.017 0.000 1.233 259 Q CA 1.120 56.932 55.803 0.017 0.000 1.080 259 Q CB -0.951 27.795 28.738 0.014 0.000 1.195 259 Q HN 0.456 nan 8.270 nan 0.000 0.297 260 V N -3.709 116.218 119.914 0.022 0.000 3.218 260 V HA 0.453 4.574 4.120 0.002 0.000 0.212 260 V C 0.337 176.452 176.094 0.034 0.000 1.596 260 V CA 0.318 62.633 62.300 0.024 0.000 1.113 260 V CB -0.063 31.771 31.823 0.019 0.000 1.081 260 V HN 0.534 nan 8.190 nan 0.000 0.483 261 A N 0.557 123.400 122.820 0.037 0.000 2.354 261 A HA 0.868 5.189 4.320 0.002 0.000 0.321 261 A C -0.661 176.956 177.584 0.054 0.000 1.125 261 A CA -0.655 51.413 52.037 0.050 0.000 0.799 261 A CB 1.709 20.736 19.000 0.045 0.000 1.293 261 A HN 0.346 nan 8.150 nan 0.000 0.452 262 K N 0.367 120.811 120.400 0.073 0.000 2.208 262 K HA 0.575 4.896 4.320 0.002 0.000 0.247 262 K C -0.768 175.840 176.600 0.013 0.000 0.953 262 K CA -0.535 55.796 56.287 0.073 0.000 0.837 262 K CB 1.933 34.531 32.500 0.164 0.000 1.131 262 K HN 0.689 nan 8.250 nan 0.000 0.431 263 T N 1.227 115.766 114.554 -0.025 0.000 2.897 263 T HA 0.281 4.632 4.350 0.002 0.000 0.294 263 T C -0.292 174.265 174.700 -0.239 0.000 1.004 263 T CA -0.580 61.458 62.100 -0.103 0.000 1.106 263 T CB 0.849 69.671 68.868 -0.076 0.000 0.949 263 T HN 0.186 nan 8.240 nan 0.000 0.520 264 V N 4.015 123.670 119.914 -0.432 0.000 2.531 264 V HA 0.441 4.562 4.120 0.002 0.000 0.301 264 V C -0.316 175.375 176.094 -0.673 0.000 1.034 264 V CA -1.101 60.770 62.300 -0.716 0.000 0.865 264 V CB 1.673 32.844 31.823 -1.086 0.000 0.995 264 V HN 0.778 nan 8.190 nan 0.000 0.424 265 N N 4.495 122.862 118.700 -0.556 0.000 2.372 265 N HA 0.571 5.312 4.740 0.002 0.000 0.291 265 N C -1.068 174.049 175.510 -0.654 0.000 1.024 265 N CA -0.418 52.257 53.050 -0.625 0.000 0.873 265 N CB 2.764 40.816 38.487 -0.725 0.000 1.206 265 N HN 0.560 nan 8.380 nan 0.000 0.486 266 L N 3.594 124.490 121.223 -0.545 0.000 2.297 266 L HA 0.376 4.717 4.340 0.002 0.000 0.277 266 L C -0.856 175.866 176.870 -0.246 0.000 1.040 266 L CA -0.680 53.980 54.840 -0.300 0.000 0.867 266 L CB -0.079 41.918 42.059 -0.103 0.000 1.244 266 L HN 0.348 nan 8.230 nan 0.000 0.433 267 Y N 0.483 120.775 120.300 -0.014 0.000 2.334 267 Y HA 0.268 4.819 4.550 0.002 0.000 0.328 267 Y C 1.044 176.953 175.900 0.015 0.000 1.130 267 Y CA -0.622 57.475 58.100 -0.005 0.000 1.163 267 Y CB 1.400 39.852 38.460 -0.012 0.000 1.207 267 Y HN 0.423 nan 8.280 nan 0.000 0.471 268 S N 3.003 118.813 115.700 0.183 0.000 2.562 268 S HA 0.069 4.540 4.470 0.002 0.000 0.281 268 S C 0.152 174.806 174.600 0.089 0.000 1.333 268 S CA -0.835 57.432 58.200 0.111 0.000 1.052 268 S CB 0.451 63.694 63.200 0.071 0.000 0.884 268 S HN 0.504 nan 8.310 nan 0.000 0.506 269 K N 1.528 121.972 120.400 0.073 0.000 2.138 269 K HA 0.482 4.803 4.320 0.002 0.000 0.251 269 K C -0.589 176.020 176.600 0.014 0.000 1.015 269 K CA -0.259 56.060 56.287 0.052 0.000 0.917 269 K CB 0.329 32.866 32.500 0.063 0.000 1.021 269 K HN 0.512 nan 8.250 nan 0.000 0.485 281 N N -0.273 118.324 118.700 -0.172 0.000 2.979 281 N HA 0.112 4.853 4.740 0.002 0.000 0.247 281 N C 0.585 176.159 175.510 0.107 0.000 1.012 281 N CA 0.787 53.670 53.050 -0.277 0.000 1.061 281 N CB 0.674 38.947 38.487 -0.357 0.000 1.677 281 N HN 0.126 nan 8.380 nan 0.000 0.558 282 T N 0.371 114.964 114.554 0.066 0.000 2.845 282 T HA 0.433 4.784 4.350 0.002 0.000 0.288 282 T C 0.150 174.895 174.700 0.075 0.000 0.980 282 T CA -0.285 61.871 62.100 0.094 0.000 1.071 282 T CB 2.227 71.133 68.868 0.063 0.000 0.941 282 T HN 0.290 nan 8.240 nan 0.000 0.487 283 E N -0.007 120.240 120.200 0.077 0.000 3.763 283 E HA -0.184 4.167 4.350 0.002 0.000 0.319 283 E C -0.108 176.531 176.600 0.065 0.000 0.804 283 E CA 0.764 57.196 56.400 0.053 0.000 1.196 283 E CB -1.330 28.383 29.700 0.022 0.000 1.607 283 E HN 0.946 nan 8.360 nan 0.000 0.431 284 N N -0.947 117.812 118.700 0.098 0.000 2.314 284 N HA 0.316 5.057 4.740 0.002 0.000 0.294 284 N C -2.547 173.025 175.510 0.103 0.000 1.029 284 N CA -2.094 51.017 53.050 0.101 0.000 0.845 284 N CB 2.530 41.078 38.487 0.103 0.000 1.321 284 N HN -0.365 nan 8.380 nan 0.000 0.481 285 P HA -0.184 nan 4.420 nan 0.000 0.216 285 P C 1.577 178.884 177.300 0.012 0.000 1.153 285 P CA 0.702 63.827 63.100 0.041 0.000 0.858 285 P CB 0.333 32.038 31.700 0.008 0.000 0.789 286 L N -1.619 119.621 121.223 0.028 0.000 2.005 286 L HA -0.144 4.197 4.340 0.002 0.000 0.207 286 L C 2.223 179.050 176.870 -0.070 0.000 1.072 286 L CA 1.978 56.811 54.840 -0.013 0.000 0.744 286 L CB -0.964 41.128 42.059 0.056 0.000 0.895 286 L HN 0.191 nan 8.230 nan 0.000 0.433 287 W N 1.118 122.325 121.300 -0.156 0.000 2.388 287 W HA -0.210 4.451 4.660 0.002 0.000 0.294 287 W C 2.054 178.490 176.519 -0.139 0.000 1.212 287 W CA 1.215 58.441 57.345 -0.199 0.000 1.271 287 W CB -0.016 29.371 29.460 -0.122 0.000 1.126 287 W HN 0.314 nan 8.180 nan 0.000 0.535 288 D N 0.443 120.797 120.400 -0.076 0.000 2.117 288 D HA -0.151 4.489 4.640 0.002 0.000 0.197 288 D C 2.269 178.504 176.300 -0.110 0.000 0.987 288 D CA 1.839 55.796 54.000 -0.072 0.000 0.829 288 D CB -0.675 40.157 40.800 0.053 0.000 0.961 288 D HN 0.149 nan 8.370 nan 0.000 0.460 289 A N 0.613 123.361 122.820 -0.121 0.000 1.969 289 A HA -0.087 4.234 4.320 0.002 0.000 0.218 289 A C 2.356 179.740 177.584 -0.334 0.000 1.169 289 A CA 0.614 52.502 52.037 -0.249 0.000 0.635 289 A CB -0.575 18.297 19.000 -0.213 0.000 0.810 289 A HN 0.157 nan 8.150 nan 0.000 0.445 290 I N -0.622 119.656 120.570 -0.486 0.000 2.179 290 I HA -0.209 3.962 4.170 0.002 0.000 0.242 290 I C 2.308 178.141 176.117 -0.472 0.000 1.088 290 I CA 1.185 62.120 61.300 -0.609 0.000 1.357 290 I CB -0.172 37.056 38.000 -1.288 0.000 1.051 290 I HN 0.162 nan 8.210 nan 0.000 0.409 291 V N 0.509 120.046 119.914 -0.629 0.000 2.346 291 V HA -0.101 4.020 4.120 0.002 0.000 0.244 291 V C 2.526 178.484 176.094 -0.226 0.000 1.037 291 V CA 1.961 64.004 62.300 -0.429 0.000 1.029 291 V CB -1.240 30.313 31.823 -0.449 0.000 0.663 291 V HN 0.536 nan 8.190 nan 0.000 0.454 292 G N -0.202 108.476 108.800 -0.204 0.000 2.418 292 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 292 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 292 G C 1.456 176.173 174.900 -0.305 0.000 1.158 292 G CA 0.656 45.673 45.100 -0.138 0.000 0.771 292 G HN 0.481 nan 8.290 nan 0.000 0.545 293 L N 0.391 121.375 121.223 -0.399 0.000 2.591 293 L HA 0.293 4.634 4.340 0.002 0.000 0.228 293 L C 1.892 178.692 176.870 -0.116 0.000 1.133 293 L CA 0.425 55.111 54.840 -0.256 0.000 0.880 293 L CB 0.197 42.220 42.059 -0.060 0.000 1.033 293 L HN 0.387 nan 8.230 nan 0.000 0.450 294 G N -0.892 107.839 108.800 -0.115 0.000 2.132 294 G HA2 -0.314 3.647 3.960 0.002 0.000 0.234 294 G HA3 -0.314 3.647 3.960 0.002 0.000 0.234 294 G C 0.458 175.258 174.900 -0.167 0.000 0.989 294 G CA 0.015 45.034 45.100 -0.136 0.000 0.676 294 G HN 0.284 nan 8.290 nan 0.000 0.522 295 F N -0.648 119.262 119.950 -0.066 0.000 2.456 295 F HA 0.346 4.874 4.527 0.001 0.000 0.298 295 F C 1.608 177.464 175.800 0.093 0.000 1.104 295 F CA 0.743 58.760 58.000 0.028 0.000 1.435 295 F CB 0.380 39.423 39.000 0.073 0.000 1.078 295 F HN 0.227 nan 8.300 nan 0.000 0.546 296 L N 2.469 123.778 121.223 0.143 0.000 2.384 296 L HA 0.281 4.621 4.340 0.002 0.000 0.261 296 L C -0.590 176.308 176.870 0.047 0.000 1.024 296 L CA -0.547 54.378 54.840 0.141 0.000 0.899 296 L CB 0.485 42.584 42.059 0.066 0.000 1.243 296 L HN 0.129 nan 8.230 nan 0.000 0.449 297 K N 2.162 122.590 120.400 0.048 0.000 2.183 297 K HA 0.330 4.651 4.320 0.002 0.000 0.272 297 K C -0.537 176.086 176.600 0.040 0.000 1.113 297 K CA -0.445 55.852 56.287 0.017 0.000 0.949 297 K CB 0.181 32.679 32.500 -0.004 0.000 1.365 297 K HN 0.372 nan 8.250 nan 0.000 0.420 298 D N 2.943 123.369 120.400 0.044 0.000 2.904 298 D HA -0.179 4.462 4.640 0.002 0.000 0.231 298 D C 1.110 177.459 176.300 0.083 0.000 1.185 298 D CA 1.821 55.856 54.000 0.059 0.000 0.783 298 D CB -1.237 39.588 40.800 0.042 0.000 0.961 298 D HN 0.974 nan 8.370 nan 0.000 0.409 299 G N -1.872 106.999 108.800 0.119 0.000 2.284 299 G HA2 -0.301 3.660 3.960 0.002 0.000 0.261 299 G HA3 -0.301 3.660 3.960 0.002 0.000 0.261 299 G C 0.436 175.417 174.900 0.135 0.000 0.997 299 G CA 0.323 45.507 45.100 0.141 0.000 0.621 299 G HN 0.850 nan 8.290 nan 0.000 0.534 300 V N 1.312 121.289 119.914 0.105 0.000 2.628 300 V HA 0.498 4.619 4.120 0.002 0.000 0.306 300 V C 0.684 176.810 176.094 0.053 0.000 1.045 300 V CA -1.135 61.211 62.300 0.076 0.000 0.905 300 V CB 1.824 33.689 31.823 0.070 0.000 0.997 300 V HN 0.320 nan 8.190 nan 0.000 0.436 301 K N 2.689 123.058 120.400 -0.052 0.000 2.319 301 K HA 0.293 4.614 4.320 0.002 0.000 0.265 301 K C -0.311 176.277 176.600 -0.021 0.000 1.000 301 K CA 0.035 56.293 56.287 -0.049 0.000 0.943 301 K CB 0.314 32.602 32.500 -0.354 0.000 0.950 301 K HN 0.706 nan 8.250 nan 0.000 0.485 302 N N 1.031 119.770 118.700 0.064 0.000 2.745 302 N HA 0.284 5.025 4.740 0.002 0.000 0.256 302 N C -1.835 173.672 175.510 -0.004 0.000 1.268 302 N CA -0.571 52.482 53.050 0.005 0.000 0.887 302 N CB 1.121 39.586 38.487 -0.037 0.000 1.575 302 N HN 0.415 nan 8.380 nan 0.000 0.496 303 I N 3.021 123.537 120.570 -0.091 0.000 2.388 303 I HA 0.333 4.504 4.170 0.002 0.000 0.281 303 I C -1.899 173.983 176.117 -0.393 0.000 1.046 303 I CA -1.824 59.348 61.300 -0.215 0.000 1.187 303 I CB 1.479 39.428 38.000 -0.085 0.000 1.351 303 I HN 0.363 nan 8.210 nan 0.000 0.472 304 P HA -0.046 nan 4.420 nan 0.000 0.264 304 P C 0.856 177.861 177.300 -0.490 0.000 1.179 304 P CA 0.207 63.009 63.100 -0.497 0.000 0.763 304 P CB 0.833 32.222 31.700 -0.519 0.000 0.806 305 S N 3.419 118.950 115.700 -0.282 0.000 2.383 305 S HA -0.251 4.220 4.470 0.002 0.000 0.229 305 S C 1.812 176.262 174.600 -0.250 0.000 1.030 305 S CA 1.314 59.374 58.200 -0.233 0.000 1.002 305 S CB -1.642 61.479 63.200 -0.132 0.000 0.829 305 S HN 0.574 nan 8.310 nan 0.000 0.467 306 F N 2.022 121.816 119.950 -0.260 0.000 2.192 306 F HA -0.024 4.504 4.527 0.002 0.000 0.301 306 F C 1.861 177.548 175.800 -0.187 0.000 1.079 306 F CA 0.650 58.493 58.000 -0.262 0.000 1.303 306 F CB -0.933 37.769 39.000 -0.497 0.000 1.024 306 F HN 0.183 nan 8.300 nan 0.000 0.494 307 L N 1.139 121.659 121.223 -1.172 0.000 2.081 307 L HA -0.222 4.119 4.340 0.002 0.000 0.212 307 L C 2.426 179.070 176.870 -0.377 0.000 1.080 307 L CA 1.981 56.270 54.840 -0.920 0.000 0.754 307 L CB -1.384 40.077 42.059 -0.996 0.000 0.893 307 L HN 0.317 nan 8.230 nan 0.000 0.433 308 S N -1.617 113.917 115.700 -0.277 0.000 2.447 308 S HA -0.098 4.373 4.470 0.002 0.000 0.233 308 S C 1.427 175.998 174.600 -0.048 0.000 1.006 308 S CA 1.280 59.398 58.200 -0.137 0.000 0.957 308 S CB -0.486 62.644 63.200 -0.118 0.000 0.773 308 S HN 0.747 nan 8.310 nan 0.000 0.507 309 T N -1.602 112.944 114.554 -0.013 0.000 3.182 309 T HA 0.338 4.689 4.350 0.002 0.000 0.277 309 T C -0.227 174.505 174.700 0.053 0.000 1.013 309 T CA -0.503 61.646 62.100 0.080 0.000 0.900 309 T CB 0.133 69.107 68.868 0.177 0.000 1.098 309 T HN -0.006 nan 8.240 nan 0.000 0.543 310 D N 1.722 122.136 120.400 0.023 0.000 2.506 310 D HA 0.226 4.867 4.640 0.002 0.000 0.272 310 D C 0.244 176.545 176.300 0.001 0.000 1.214 310 D CA -0.578 53.458 54.000 0.061 0.000 1.067 310 D CB 0.574 41.467 40.800 0.155 0.000 1.117 310 D HN 0.151 nan 8.370 nan 0.000 0.578 311 N N 0.963 119.680 118.700 0.027 0.000 2.359 311 N HA -0.088 4.653 4.740 0.002 0.000 0.261 311 N C 1.151 176.655 175.510 -0.009 0.000 1.267 311 N CA 0.118 53.169 53.050 0.000 0.000 0.864 311 N CB 0.436 38.947 38.487 0.039 0.000 1.063 311 N HN 0.391 nan 8.380 nan 0.000 0.474 312 I N 3.391 123.957 120.570 -0.006 0.000 2.208 312 I HA -0.232 3.939 4.170 0.002 0.000 0.245 312 I C 2.325 178.461 176.117 0.031 0.000 1.097 312 I CA 1.455 62.764 61.300 0.015 0.000 1.363 312 I CB -0.405 37.610 38.000 0.025 0.000 1.051 312 I HN 0.716 nan 8.210 nan 0.000 0.413 313 G N -0.087 108.734 108.800 0.034 0.000 2.442 313 G HA2 -0.240 3.721 3.960 0.002 0.000 0.219 313 G HA3 -0.240 3.721 3.960 0.002 0.000 0.219 313 G C 1.655 176.581 174.900 0.043 0.000 1.141 313 G CA 1.492 46.623 45.100 0.051 0.000 0.763 313 G HN 0.300 nan 8.290 nan 0.000 0.554 314 T N 0.484 115.040 114.554 0.003 0.000 2.777 314 T HA -0.049 4.302 4.350 0.002 0.000 0.266 314 T C 2.512 177.179 174.700 -0.055 0.000 1.040 314 T CA 1.029 63.084 62.100 -0.076 0.000 1.141 314 T CB -0.127 68.621 68.868 -0.200 0.000 0.868 314 T HN 0.271 nan 8.240 nan 0.000 0.444 315 R N 0.992 121.469 120.500 -0.038 0.000 2.081 315 R HA -0.079 4.262 4.340 0.002 0.000 0.235 315 R C 2.521 178.880 176.300 0.099 0.000 1.131 315 R CA 1.420 57.522 56.100 0.003 0.000 0.960 315 R CB -0.213 30.078 30.300 -0.015 0.000 0.856 315 R HN 0.550 nan 8.270 nan 0.000 0.436 316 E N -0.292 119.957 120.200 0.081 0.000 2.051 316 E HA -0.132 4.219 4.350 0.002 0.000 0.192 316 E C 1.944 178.614 176.600 0.117 0.000 0.991 316 E CA 1.685 58.141 56.400 0.094 0.000 0.799 316 E CB -0.044 29.709 29.700 0.088 0.000 0.748 316 E HN 0.304 nan 8.360 nan 0.000 0.449 317 T N 1.097 115.734 114.554 0.138 0.000 2.746 317 T HA -0.163 4.188 4.350 0.002 0.000 0.267 317 T C 1.526 176.340 174.700 0.191 0.000 1.039 317 T CA 0.991 63.212 62.100 0.201 0.000 1.142 317 T CB -0.382 68.609 68.868 0.205 0.000 0.866 317 T HN 0.158 nan 8.240 nan 0.000 0.444 318 F N 1.777 121.739 119.950 0.020 0.000 2.095 318 F HA -0.032 4.496 4.527 0.001 0.000 0.298 318 F C 1.942 177.721 175.800 -0.035 0.000 1.104 318 F CA 1.082 59.066 58.000 -0.028 0.000 1.232 318 F CB -0.503 38.463 39.000 -0.056 0.000 0.987 318 F HN 0.036 nan 8.300 nan 0.000 0.475 319 L N -0.195 121.017 121.223 -0.019 0.000 2.083 319 L HA -0.218 4.123 4.340 0.002 0.000 0.209 319 L C 2.787 179.569 176.870 -0.147 0.000 1.083 319 L CA 1.162 55.942 54.840 -0.101 0.000 0.752 319 L CB -1.128 40.947 42.059 0.026 0.000 0.899 319 L HN 0.291 nan 8.230 nan 0.000 0.433 320 A N 0.206 123.004 122.820 -0.036 0.000 1.902 320 A HA -0.150 4.171 4.320 0.002 0.000 0.217 320 A C 2.380 179.923 177.584 -0.067 0.000 1.181 320 A CA 1.764 53.826 52.037 0.042 0.000 0.623 320 A CB -1.217 17.908 19.000 0.208 0.000 0.818 320 A HN 0.455 nan 8.150 nan 0.000 0.443 321 G N -0.247 108.367 108.800 -0.310 0.000 2.459 321 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 321 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 321 G C 1.597 176.152 174.900 -0.575 0.000 1.183 321 G CA 1.037 45.659 45.100 -0.796 0.000 0.776 321 G HN 0.417 nan 8.290 nan 0.000 0.552 322 L N -0.025 120.864 121.223 -0.557 0.000 2.012 322 L HA -0.088 4.253 4.340 0.002 0.000 0.210 322 L C 2.930 179.644 176.870 -0.260 0.000 1.073 322 L CA 1.003 55.592 54.840 -0.419 0.000 0.748 322 L CB -0.270 41.554 42.059 -0.391 0.000 0.891 322 L HN 0.238 nan 8.230 nan 0.000 0.431 323 I N -0.453 119.996 120.570 -0.202 0.000 2.226 323 I HA -0.322 3.848 4.170 0.002 0.000 0.245 323 I C 1.919 177.984 176.117 -0.087 0.000 1.100 323 I CA 1.252 62.478 61.300 -0.123 0.000 1.374 323 I CB -0.358 37.594 38.000 -0.079 0.000 1.057 323 I HN 0.256 nan 8.210 nan 0.000 0.413 324 D N -0.269 120.075 120.400 -0.094 0.000 2.310 324 D HA -0.130 4.511 4.640 0.002 0.000 0.212 324 D C 2.175 178.430 176.300 -0.074 0.000 0.965 324 D CA 1.006 54.981 54.000 -0.042 0.000 0.879 324 D CB 0.110 40.914 40.800 0.007 0.000 0.921 324 D HN 0.219 nan 8.370 nan 0.000 0.510 325 S N -0.501 115.109 115.700 -0.150 0.000 2.357 325 S HA -0.072 4.399 4.470 0.002 0.000 0.209 325 S C 0.626 175.174 174.600 -0.086 0.000 1.023 325 S CA 0.375 58.490 58.200 -0.141 0.000 0.933 325 S CB 0.276 63.326 63.200 -0.250 0.000 0.897 325 S HN -0.051 nan 8.310 nan 0.000 0.529 326 D N 0.732 121.071 120.400 -0.103 0.000 2.886 326 D HA 0.529 5.170 4.640 0.002 0.000 0.355 326 D C -0.330 175.931 176.300 -0.065 0.000 1.274 326 D CA -0.011 53.950 54.000 -0.066 0.000 0.836 326 D CB 0.394 41.146 40.800 -0.080 0.000 1.109 326 D HN 0.449 nan 8.370 nan 0.000 0.488 327 G N 0.229 109.006 108.800 -0.039 0.000 2.725 327 G HA2 0.609 4.570 3.960 0.002 0.000 0.288 327 G HA3 0.609 4.570 3.960 0.002 0.000 0.288 327 G C -1.715 173.222 174.900 0.061 0.000 1.399 327 G CA -0.888 44.169 45.100 -0.072 0.000 0.859 327 G HN 0.124 nan 8.290 nan 0.000 0.479 328 Y N -2.037 118.246 120.300 -0.028 0.000 2.544 328 Y HA 0.755 5.306 4.550 0.001 0.000 0.342 328 Y C -1.137 174.767 175.900 0.006 0.000 1.062 328 Y CA -1.596 56.501 58.100 -0.005 0.000 1.023 328 Y CB 1.401 39.863 38.460 0.003 0.000 1.308 328 Y HN 0.453 nan 8.280 nan 0.000 0.457 329 V N 2.477 122.530 119.914 0.230 0.000 2.628 329 V HA 0.809 4.930 4.120 0.002 0.000 0.306 329 V C -0.360 175.841 176.094 0.178 0.000 1.045 329 V CA -0.302 62.080 62.300 0.137 0.000 0.905 329 V CB 1.893 33.754 31.823 0.063 0.000 0.997 329 V HN 1.030 nan 8.190 nan 0.000 0.436 330 T N -1.195 113.449 114.554 0.150 0.000 2.900 330 T HA 0.499 4.850 4.350 0.002 0.000 0.295 330 T C -0.199 174.545 174.700 0.073 0.000 1.044 330 T CA -0.702 61.474 62.100 0.127 0.000 0.995 330 T CB 2.418 71.390 68.868 0.173 0.000 1.072 330 T HN 0.593 nan 8.240 nan 0.000 0.473 331 D N 0.111 120.536 120.400 0.042 0.000 2.423 331 D HA 0.009 4.650 4.640 0.002 0.000 0.208 331 D C 1.487 177.782 176.300 -0.008 0.000 1.068 331 D CA -0.091 53.917 54.000 0.013 0.000 0.860 331 D CB 0.479 41.277 40.800 -0.003 0.000 0.992 331 D HN 0.621 nan 8.370 nan 0.000 0.504 332 E N 1.165 121.358 120.200 -0.011 0.000 2.504 332 E HA -0.231 4.120 4.350 0.002 0.000 0.252 332 E C 0.612 177.068 176.600 -0.241 0.000 1.018 332 E CA 1.495 57.839 56.400 -0.093 0.000 1.151 332 E CB -0.427 29.299 29.700 0.043 0.000 1.081 332 E HN 0.513 nan 8.360 nan 0.000 0.509 333 H N -0.488 118.592 119.070 0.017 0.000 2.500 333 H HA 0.442 4.999 4.556 0.001 0.000 0.243 333 H C 0.245 175.579 175.328 0.009 0.000 1.318 333 H CA 0.549 56.603 56.048 0.010 0.000 1.077 333 H CB 0.457 30.223 29.762 0.007 0.000 1.748 333 H HN 0.388 nan 8.280 nan 0.000 0.556 334 G N 1.115 109.953 108.800 0.063 0.000 2.885 334 G HA2 -0.178 3.783 3.960 0.002 0.000 0.685 334 G HA3 -0.178 3.783 3.960 0.002 0.000 0.685 334 G C -0.768 174.154 174.900 0.036 0.000 1.216 334 G CA -1.074 44.052 45.100 0.044 0.000 0.790 334 G HN 0.255 nan 8.290 nan 0.000 0.631 335 I N 1.113 121.689 120.570 0.011 0.000 2.752 335 I HA 0.524 4.694 4.170 0.002 0.000 0.289 335 I C 0.443 176.572 176.117 0.019 0.000 1.197 335 I CA 0.663 61.965 61.300 0.004 0.000 1.432 335 I CB 0.471 38.453 38.000 -0.030 0.000 1.359 335 I HN 0.745 nan 8.210 nan 0.000 0.571 336 K N 5.457 125.879 120.400 0.035 0.000 2.546 336 K HA 0.836 5.157 4.320 0.002 0.000 0.264 336 K C -1.913 174.704 176.600 0.028 0.000 0.937 336 K CA -0.746 55.569 56.287 0.046 0.000 0.833 336 K CB 1.673 34.225 32.500 0.086 0.000 1.378 336 K HN 0.652 nan 8.250 nan 0.000 0.432 337 A N 1.627 124.440 122.820 -0.012 0.000 2.365 337 A HA 0.728 5.049 4.320 0.002 0.000 0.318 337 A C -1.175 176.289 177.584 -0.200 0.000 1.091 337 A CA -0.594 51.387 52.037 -0.094 0.000 0.763 337 A CB 1.851 20.801 19.000 -0.083 0.000 1.248 337 A HN 0.564 nan 8.150 nan 0.000 0.442 338 T N 2.183 116.462 114.554 -0.460 0.000 2.848 338 T HA 0.599 4.950 4.350 0.002 0.000 0.285 338 T C -0.633 173.715 174.700 -0.585 0.000 0.995 338 T CA -0.050 61.641 62.100 -0.682 0.000 0.970 338 T CB 0.745 68.882 68.868 -1.218 0.000 0.976 338 T HN 0.458 nan 8.240 nan 0.000 0.441 339 I N 3.299 123.613 120.570 -0.427 0.000 2.436 339 I HA 0.411 4.582 4.170 0.002 0.000 0.289 339 I C -0.313 175.663 176.117 -0.235 0.000 1.010 339 I CA -1.125 60.011 61.300 -0.274 0.000 1.098 339 I CB 1.662 39.547 38.000 -0.191 0.000 1.266 339 I HN 0.211 nan 8.210 nan 0.000 0.434 340 K N 3.776 124.080 120.400 -0.160 0.000 2.159 340 K HA 0.620 4.941 4.320 0.002 0.000 0.266 340 K C -0.448 176.109 176.600 -0.071 0.000 0.975 340 K CA -0.451 55.772 56.287 -0.106 0.000 0.865 340 K CB 2.285 34.744 32.500 -0.068 0.000 1.087 340 K HN 0.580 nan 8.250 nan 0.000 0.446 341 T N 0.935 115.471 114.554 -0.030 0.000 2.916 341 T HA 0.464 4.815 4.350 0.002 0.000 0.305 341 T C 0.752 175.440 174.700 -0.019 0.000 1.119 341 T CA -0.767 61.331 62.100 -0.004 0.000 1.008 341 T CB 0.738 69.651 68.868 0.075 0.000 1.129 341 T HN 0.558 nan 8.240 nan 0.000 0.480 342 I N 0.187 120.632 120.570 -0.208 0.000 3.860 342 I HA 0.430 4.601 4.170 0.002 0.000 0.319 342 I C 0.165 176.177 176.117 -0.175 0.000 1.279 342 I CA -0.347 60.773 61.300 -0.300 0.000 1.220 342 I CB -0.049 37.576 38.000 -0.624 0.000 1.027 342 I HN 0.449 nan 8.210 nan 0.000 0.428 343 H N 1.727 120.858 119.070 0.102 0.000 2.552 343 H HA 0.242 4.799 4.556 0.001 0.000 0.311 343 H C 0.729 176.076 175.328 0.032 0.000 1.071 343 H CA -0.340 55.755 56.048 0.077 0.000 1.307 343 H CB 1.797 31.573 29.762 0.022 0.000 1.416 343 H HN 0.020 nan 8.280 nan 0.000 0.464 344 T N 2.354 116.969 114.554 0.102 0.000 2.788 344 T HA -0.162 4.189 4.350 0.002 0.000 0.268 344 T C 2.047 176.693 174.700 -0.089 0.000 1.044 344 T CA 2.024 64.056 62.100 -0.113 0.000 1.139 344 T CB 0.093 68.934 68.868 -0.045 0.000 0.867 344 T HN 0.675 nan 8.240 nan 0.000 0.454 345 S N 0.776 116.479 115.700 0.004 0.000 2.371 345 S HA -0.022 4.449 4.470 0.002 0.000 0.224 345 S C 2.178 176.764 174.600 -0.023 0.000 1.029 345 S CA 0.629 58.819 58.200 -0.015 0.000 0.978 345 S CB -0.723 62.478 63.200 0.001 0.000 0.833 345 S HN 0.307 nan 8.310 nan 0.000 0.466 346 V N 3.079 123.006 119.914 0.021 0.000 2.343 346 V HA -0.154 3.967 4.120 0.002 0.000 0.247 346 V C 2.972 179.059 176.094 -0.012 0.000 1.051 346 V CA 1.990 64.309 62.300 0.032 0.000 1.036 346 V CB -0.871 31.003 31.823 0.084 0.000 0.654 346 V HN 0.502 nan 8.190 nan 0.000 0.451 347 R N 0.442 120.910 120.500 -0.054 0.000 2.094 347 R HA -0.224 4.117 4.340 0.002 0.000 0.239 347 R C 1.940 178.156 176.300 -0.140 0.000 1.137 347 R CA 2.485 58.504 56.100 -0.136 0.000 0.943 347 R CB -0.772 29.325 30.300 -0.337 0.000 0.850 347 R HN 0.511 nan 8.270 nan 0.000 0.433 348 D N -0.656 119.660 120.400 -0.140 0.000 2.117 348 D HA -0.078 4.562 4.640 0.002 0.000 0.198 348 D C 1.767 178.006 176.300 -0.101 0.000 0.982 348 D CA 1.566 55.494 54.000 -0.119 0.000 0.828 348 D CB -0.502 40.243 40.800 -0.092 0.000 0.967 348 D HN 0.538 nan 8.370 nan 0.000 0.464 349 G N 0.920 109.665 108.800 -0.091 0.000 2.443 349 G HA2 -0.163 3.798 3.960 0.002 0.000 0.219 349 G HA3 -0.163 3.798 3.960 0.002 0.000 0.219 349 G C 1.652 176.502 174.900 -0.083 0.000 1.131 349 G CA -0.010 45.027 45.100 -0.105 0.000 0.775 349 G HN 0.224 nan 8.290 nan 0.000 0.547 350 L N 0.329 121.523 121.223 -0.048 0.000 2.072 350 L HA -0.007 4.334 4.340 0.002 0.000 0.205 350 L C 2.925 179.767 176.870 -0.046 0.000 1.079 350 L CA 0.744 55.573 54.840 -0.018 0.000 0.752 350 L CB -0.189 41.863 42.059 -0.012 0.000 0.906 350 L HN 0.124 nan 8.230 nan 0.000 0.436 351 V N 0.141 120.011 119.914 -0.074 0.000 2.295 351 V HA -0.291 3.830 4.120 0.002 0.000 0.246 351 V C 2.743 178.776 176.094 -0.102 0.000 1.049 351 V CA 2.044 64.291 62.300 -0.087 0.000 1.024 351 V CB -0.604 31.154 31.823 -0.108 0.000 0.648 351 V HN 0.652 nan 8.190 nan 0.000 0.447 352 S N 0.147 115.781 115.700 -0.110 0.000 2.383 352 S HA -0.163 4.308 4.470 0.002 0.000 0.227 352 S C 1.928 176.472 174.600 -0.094 0.000 1.026 352 S CA 1.504 59.633 58.200 -0.118 0.000 0.981 352 S CB -0.571 62.557 63.200 -0.121 0.000 0.818 352 S HN 0.395 nan 8.310 nan 0.000 0.472 353 L N 2.248 123.422 121.223 -0.082 0.000 2.027 353 L HA 0.176 4.517 4.340 0.002 0.000 0.206 353 L C 2.679 179.537 176.870 -0.020 0.000 1.074 353 L CA 1.714 56.516 54.840 -0.064 0.000 0.745 353 L CB -1.295 40.731 42.059 -0.056 0.000 0.898 353 L HN 0.327 nan 8.230 nan 0.000 0.433 354 A N -0.381 122.432 122.820 -0.010 0.000 1.877 354 A HA -0.235 4.086 4.320 0.002 0.000 0.216 354 A C 2.443 180.047 177.584 0.033 0.000 1.186 354 A CA 1.897 53.942 52.037 0.013 0.000 0.620 354 A CB -0.612 18.391 19.000 0.005 0.000 0.822 354 A HN 0.486 nan 8.150 nan 0.000 0.443 355 R N 0.110 120.608 120.500 -0.003 0.000 2.105 355 R HA -0.135 4.205 4.340 0.002 0.000 0.239 355 R C 2.592 178.949 176.300 0.095 0.000 1.135 355 R CA 1.633 57.748 56.100 0.025 0.000 0.967 355 R CB -0.404 29.757 30.300 -0.232 0.000 0.861 355 R HN 0.736 nan 8.270 nan 0.000 0.442 356 S N 0.543 116.261 115.700 0.031 0.000 2.440 356 S HA -0.104 4.367 4.470 0.002 0.000 0.238 356 S C 1.820 176.464 174.600 0.074 0.000 1.010 356 S CA 0.981 59.207 58.200 0.044 0.000 0.972 356 S CB -0.187 63.013 63.200 0.000 0.000 0.774 356 S HN 0.293 nan 8.310 nan 0.000 0.501 357 L N 0.432 121.703 121.223 0.080 0.000 2.446 357 L HA 0.309 4.650 4.340 0.002 0.000 0.219 357 L C 1.795 178.740 176.870 0.125 0.000 1.116 357 L CA 0.448 55.344 54.840 0.095 0.000 0.844 357 L CB -0.387 41.720 42.059 0.080 0.000 0.970 357 L HN 0.627 nan 8.230 nan 0.000 0.457 358 G N 0.574 109.467 108.800 0.155 0.000 2.130 358 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 358 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 358 G C -0.074 174.908 174.900 0.137 0.000 0.999 358 G CA -0.377 44.817 45.100 0.157 0.000 0.686 358 G HN 0.149 nan 8.290 nan 0.000 0.515 359 L N 0.087 121.399 121.223 0.148 0.000 2.399 359 L HA 0.650 4.991 4.340 0.002 0.000 0.265 359 L C 0.965 177.944 176.870 0.180 0.000 1.089 359 L CA -1.219 53.688 54.840 0.112 0.000 0.802 359 L CB 1.595 43.697 42.059 0.073 0.000 1.180 359 L HN -0.046 nan 8.230 nan 0.000 0.454 360 V N 2.638 122.637 119.914 0.141 0.000 2.498 360 V HA 0.351 4.472 4.120 0.002 0.000 0.279 360 V C -0.012 176.163 176.094 0.136 0.000 1.048 360 V CA -0.353 62.054 62.300 0.178 0.000 0.967 360 V CB 1.571 33.460 31.823 0.111 0.000 0.988 360 V HN 0.411 nan 8.190 nan 0.000 0.473 361 V N 3.915 123.906 119.914 0.129 0.000 2.841 361 V HA 0.775 4.896 4.120 0.002 0.000 0.310 361 V C -0.342 175.817 176.094 0.109 0.000 1.090 361 V CA -0.481 61.875 62.300 0.092 0.000 0.930 361 V CB 2.407 34.246 31.823 0.028 0.000 1.014 361 V HN 0.982 nan 8.190 nan 0.000 0.425 362 S N 2.328 118.130 115.700 0.170 0.000 2.540 362 S HA 0.879 5.350 4.470 0.002 0.000 0.275 362 S C -1.223 173.568 174.600 0.318 0.000 1.123 362 S CA -0.744 57.591 58.200 0.224 0.000 0.907 362 S CB 1.905 65.222 63.200 0.195 0.000 1.081 362 S HN 0.514 nan 8.310 nan 0.000 0.476 363 V N 2.168 122.254 119.914 0.287 0.000 2.628 363 V HA 0.692 4.812 4.120 0.002 0.000 0.306 363 V C -0.549 175.775 176.094 0.383 0.000 1.045 363 V CA -0.697 61.744 62.300 0.236 0.000 0.905 363 V CB 1.716 33.548 31.823 0.015 0.000 0.997 363 V HN 0.999 nan 8.190 nan 0.000 0.436 364 N N 2.098 121.026 118.700 0.381 0.000 2.430 364 N HA 0.650 5.391 4.740 0.002 0.000 0.290 364 N C -0.525 175.143 175.510 0.263 0.000 1.063 364 N CA -0.221 53.054 53.050 0.374 0.000 0.883 364 N CB 1.869 40.618 38.487 0.436 0.000 1.465 364 N HN 0.983 nan 8.380 nan 0.000 0.493 365 A N 2.554 125.515 122.820 0.236 0.000 2.440 365 A HA 0.468 4.789 4.320 0.002 0.000 0.251 365 A C -0.184 177.414 177.584 0.023 0.000 1.089 365 A CA 0.204 52.305 52.037 0.107 0.000 0.779 365 A CB 0.175 19.251 19.000 0.127 0.000 1.022 365 A HN 0.784 nan 8.150 nan 0.000 0.492 366 E N 2.384 122.530 120.200 -0.089 0.000 2.456 366 E HA 0.449 4.800 4.350 0.002 0.000 0.276 366 E C -2.505 174.033 176.600 -0.104 0.000 0.981 366 E CA -1.946 54.420 56.400 -0.056 0.000 0.814 366 E CB 1.821 31.513 29.700 -0.013 0.000 1.382 366 E HN 0.488 nan 8.360 nan 0.000 0.459 367 P HA -0.069 nan 4.420 nan 0.000 0.302 367 P C -0.334 176.931 177.300 -0.058 0.000 1.301 367 P CA 0.022 63.090 63.100 -0.053 0.000 0.770 367 P CB 0.001 31.686 31.700 -0.025 0.000 1.458 376 K N 0.834 121.145 120.400 -0.148 0.000 2.109 376 K HA 0.364 4.685 4.320 0.002 0.000 0.243 376 K C -1.039 175.372 176.600 -0.316 0.000 1.006 376 K CA -0.532 55.659 56.287 -0.160 0.000 0.917 376 K CB 0.495 32.963 32.500 -0.052 0.000 1.081 376 K HN 0.789 nan 8.250 nan 0.000 0.468 377 H N 1.726 120.764 119.070 -0.055 0.000 2.519 377 H HA 0.113 4.670 4.556 0.002 0.000 0.316 377 H C 0.658 175.940 175.328 -0.077 0.000 1.065 377 H CA -0.428 55.577 56.048 -0.072 0.000 1.264 377 H CB 2.073 31.775 29.762 -0.101 0.000 1.413 377 H HN 0.651 nan 8.280 nan 0.000 0.465 378 K N 3.302 123.701 120.400 -0.002 0.000 2.211 378 K HA -0.027 4.294 4.320 0.002 0.000 0.204 378 K C 0.385 176.957 176.600 -0.047 0.000 1.047 378 K CA 1.003 57.277 56.287 -0.022 0.000 0.935 378 K CB 0.360 32.846 32.500 -0.022 0.000 0.728 378 K HN 0.582 nan 8.250 nan 0.000 0.452 379 I N -0.308 120.214 120.570 -0.080 0.000 2.841 379 I HA 0.109 4.280 4.170 0.002 0.000 0.298 379 I C -1.453 174.432 176.117 -0.385 0.000 1.304 379 I CA -0.577 60.591 61.300 -0.221 0.000 1.019 379 I CB 2.161 40.010 38.000 -0.253 0.000 1.282 379 I HN 0.035 nan 8.210 nan 0.000 0.432 380 S N 4.509 119.919 115.700 -0.484 0.000 2.634 380 S HA 0.721 5.192 4.470 0.002 0.000 0.296 380 S C -1.588 172.589 174.600 -0.704 0.000 1.104 380 S CA -0.596 57.290 58.200 -0.524 0.000 0.920 380 S CB 1.759 64.802 63.200 -0.261 0.000 1.111 380 S HN 0.511 nan 8.310 nan 0.000 0.493 381 Y N -0.101 120.152 120.300 -0.078 0.000 2.376 381 Y HA 0.715 5.266 4.550 0.001 0.000 0.340 381 Y C 0.209 176.042 175.900 -0.112 0.000 0.965 381 Y CA -0.841 57.215 58.100 -0.073 0.000 1.078 381 Y CB 2.024 40.436 38.460 -0.080 0.000 1.193 381 Y HN 1.028 nan 8.280 nan 0.000 0.452 382 A N 3.997 126.820 122.820 0.006 0.000 2.271 382 A HA 0.710 5.031 4.320 0.002 0.000 0.317 382 A C -1.050 176.293 177.584 -0.403 0.000 1.245 382 A CA -0.613 51.282 52.037 -0.236 0.000 0.857 382 A CB 0.156 19.029 19.000 -0.211 0.000 1.175 382 A HN 0.757 nan 8.150 nan 0.000 0.512 383 I N 1.617 121.902 120.570 -0.475 0.000 2.382 383 I HA 0.664 4.835 4.170 0.002 0.000 0.286 383 I C -1.601 174.230 176.117 -0.477 0.000 1.002 383 I CA -0.481 60.610 61.300 -0.348 0.000 1.135 383 I CB 0.592 38.505 38.000 -0.145 0.000 1.288 383 I HN 0.505 nan 8.210 nan 0.000 0.448 384 Y N 6.780 127.061 120.300 -0.032 0.000 2.323 384 Y HA 0.719 5.269 4.550 0.002 0.000 0.331 384 Y C -0.009 175.875 175.900 -0.026 0.000 1.092 384 Y CA -0.733 57.340 58.100 -0.044 0.000 1.150 384 Y CB 1.472 39.925 38.460 -0.011 0.000 1.200 384 Y HN 0.471 nan 8.280 nan 0.000 0.472 385 M N 3.091 122.745 119.600 0.089 0.000 2.395 385 M HA 0.590 5.071 4.480 0.002 0.000 0.307 385 M C -0.803 175.528 176.300 0.053 0.000 1.091 385 M CA -0.361 54.972 55.300 0.056 0.000 0.919 385 M CB 2.336 34.940 32.600 0.006 0.000 1.662 385 M HN 0.770 nan 8.290 nan 0.000 0.440 386 S N 0.515 116.246 115.700 0.053 0.000 2.685 386 S HA 0.983 5.454 4.470 0.002 0.000 0.282 386 S C -0.029 174.584 174.600 0.020 0.000 1.159 386 S CA -0.153 58.067 58.200 0.033 0.000 0.833 386 S CB 2.140 65.366 63.200 0.043 0.000 1.151 386 S HN 1.147 nan 8.310 nan 0.000 0.485 387 G N -0.762 108.036 108.800 -0.003 0.000 2.828 387 G HA2 0.496 4.457 3.960 0.002 0.000 0.226 387 G HA3 0.496 4.457 3.960 0.002 0.000 0.226 387 G C 0.946 175.812 174.900 -0.058 0.000 1.090 387 G CA 0.435 45.526 45.100 -0.015 0.000 1.035 387 G HN 1.989 nan 8.290 nan 0.000 0.578 388 G N 1.214 109.978 108.800 -0.059 0.000 2.698 388 G HA2 -0.445 3.516 3.960 0.002 0.000 0.337 388 G HA3 -0.445 3.516 3.960 0.002 0.000 0.337 388 G C 1.027 175.819 174.900 -0.180 0.000 1.286 388 G CA 1.417 46.462 45.100 -0.092 0.000 1.000 388 G HN 0.521 nan 8.290 nan 0.000 0.547 389 D N 0.170 120.414 120.400 -0.261 0.000 2.221 389 D HA -0.014 4.626 4.640 0.002 0.000 0.204 389 D C 2.667 178.483 176.300 -0.806 0.000 0.982 389 D CA 1.253 54.931 54.000 -0.537 0.000 0.857 389 D CB -0.464 39.944 40.800 -0.654 0.000 0.934 389 D HN 0.259 nan 8.370 nan 0.000 0.475 390 V N 0.810 120.405 119.914 -0.531 0.000 2.287 390 V HA -0.224 3.897 4.120 0.002 0.000 0.248 390 V C 2.402 178.375 176.094 -0.201 0.000 1.053 390 V CA 1.185 63.292 62.300 -0.321 0.000 1.027 390 V CB -0.416 31.382 31.823 -0.041 0.000 0.646 390 V HN 0.171 nan 8.190 nan 0.000 0.447 391 L N -0.776 120.351 121.223 -0.159 0.000 2.109 391 L HA -0.033 4.308 4.340 0.002 0.000 0.207 391 L C 2.111 178.902 176.870 -0.131 0.000 1.086 391 L CA 1.626 56.403 54.840 -0.105 0.000 0.760 391 L CB -0.605 41.411 42.059 -0.073 0.000 0.910 391 L HN 0.171 nan 8.230 nan 0.000 0.437 392 L N 0.048 121.159 121.223 -0.187 0.000 2.127 392 L HA -0.203 4.138 4.340 0.002 0.000 0.211 392 L C 2.187 178.952 176.870 -0.175 0.000 1.089 392 L CA 1.492 56.214 54.840 -0.196 0.000 0.757 392 L CB -1.212 40.716 42.059 -0.218 0.000 0.899 392 L HN 0.418 nan 8.230 nan 0.000 0.434 393 N N -1.653 116.942 118.700 -0.176 0.000 2.396 393 N HA -0.096 4.645 4.740 0.002 0.000 0.180 393 N C 1.699 177.205 175.510 -0.006 0.000 1.028 393 N CA 0.780 53.795 53.050 -0.059 0.000 0.893 393 N CB 0.205 38.698 38.487 0.010 0.000 0.967 393 N HN 0.157 nan 8.380 nan 0.000 0.440 394 V N 0.334 120.232 119.914 -0.028 0.000 2.331 394 V HA -0.054 4.067 4.120 0.002 0.000 0.242 394 V C 2.185 178.278 176.094 -0.002 0.000 1.034 394 V CA 0.888 63.192 62.300 0.007 0.000 1.027 394 V CB -0.459 31.363 31.823 -0.002 0.000 0.667 394 V HN 0.247 nan 8.190 nan 0.000 0.457 395 L N 1.239 122.427 121.223 -0.058 0.000 2.081 395 L HA -0.189 4.152 4.340 0.002 0.000 0.212 395 L C 2.582 179.366 176.870 -0.144 0.000 1.080 395 L CA 1.994 56.779 54.840 -0.092 0.000 0.754 395 L CB -0.987 40.982 42.059 -0.149 0.000 0.893 395 L HN 0.561 nan 8.230 nan 0.000 0.433 396 S N -0.668 114.914 115.700 -0.197 0.000 2.537 396 S HA -0.142 4.328 4.470 0.002 0.000 0.240 396 S C 1.523 176.227 174.600 0.173 0.000 0.981 396 S CA 0.780 58.870 58.200 -0.183 0.000 0.948 396 S CB -0.279 62.852 63.200 -0.115 0.000 0.759 396 S HN 0.459 nan 8.310 nan 0.000 0.531 397 K N -0.171 120.313 120.400 0.139 0.000 2.372 397 K HA 0.305 4.626 4.320 0.002 0.000 0.200 397 K C -0.235 176.474 176.600 0.183 0.000 1.022 397 K CA -0.300 56.089 56.287 0.170 0.000 1.125 397 K CB 0.266 32.856 32.500 0.150 0.000 0.855 397 K HN 0.319 nan 8.250 nan 0.000 0.524 398 C N 0.265 119.706 119.300 0.234 0.000 2.459 398 C HA 0.450 4.911 4.460 0.002 0.000 0.374 398 C C 1.569 176.695 174.990 0.226 0.000 1.241 398 C CA -0.488 58.675 59.018 0.241 0.000 2.352 398 C CB 1.090 28.950 27.740 0.200 0.000 2.490 398 C HN 0.518 nan 8.230 nan 0.000 0.583 399 A N 1.187 124.084 122.820 0.128 0.000 2.324 399 A HA 0.431 4.752 4.320 0.002 0.000 0.220 399 A C 1.121 178.739 177.584 0.056 0.000 1.209 399 A CA 0.484 52.531 52.037 0.016 0.000 0.918 399 A CB -0.386 18.559 19.000 -0.092 0.000 0.959 399 A HN 1.030 nan 8.150 nan 0.000 0.507 400 G N 0.042 108.910 108.800 0.114 0.000 2.334 400 G HA2 0.317 4.278 3.960 0.002 0.000 0.261 400 G HA3 0.317 4.278 3.960 0.002 0.000 0.261 400 G C 0.914 175.879 174.900 0.108 0.000 1.257 400 G CA 0.522 45.680 45.100 0.098 0.000 0.935 400 G HN 0.214 nan 8.290 nan 0.000 0.480 401 S N 1.842 117.586 115.700 0.073 0.000 2.390 401 S HA -0.186 4.285 4.470 0.002 0.000 0.234 401 S C 2.142 176.802 174.600 0.100 0.000 1.063 401 S CA 1.747 59.989 58.200 0.070 0.000 1.108 401 S CB -0.072 63.154 63.200 0.043 0.000 0.975 401 S HN 0.518 nan 8.310 nan 0.000 0.442 402 K N 0.124 120.578 120.400 0.090 0.000 2.374 402 K HA 0.232 4.553 4.320 0.002 0.000 0.196 402 K C 1.467 178.126 176.600 0.097 0.000 1.023 402 K CA 0.106 56.446 56.287 0.088 0.000 1.103 402 K CB 0.206 32.746 32.500 0.068 0.000 0.848 402 K HN 0.325 nan 8.250 nan 0.000 0.528 403 K N 0.224 120.693 120.400 0.113 0.000 2.121 403 K HA 0.085 4.406 4.320 0.002 0.000 0.203 403 K C 0.931 177.590 176.600 0.099 0.000 1.041 403 K CA -0.128 56.217 56.287 0.098 0.000 0.969 403 K CB -0.576 31.983 32.500 0.098 0.000 0.799 403 K HN 0.053 nan 8.250 nan 0.000 0.456 404 F N 3.442 123.405 119.950 0.022 0.000 2.642 404 F HA -0.069 4.459 4.527 0.002 0.000 0.371 404 F C 0.131 175.939 175.800 0.013 0.000 1.120 404 F CA 0.524 58.534 58.000 0.016 0.000 1.331 404 F CB 0.493 39.500 39.000 0.011 0.000 1.044 404 F HN -0.073 nan 8.300 nan 0.000 0.594 405 R N 5.355 125.256 120.500 -0.998 0.000 2.584 405 R HA 0.328 4.669 4.340 0.002 0.000 0.276 405 R C -2.826 172.844 176.300 -1.051 0.000 1.046 405 R CA -2.248 53.434 56.100 -0.696 0.000 0.906 405 R CB 1.500 31.605 30.300 -0.325 0.000 1.215 405 R HN 0.359 nan 8.270 nan 0.000 0.449 406 P HA -0.012 nan 4.420 nan 0.000 0.267 406 P C -0.337 176.826 177.300 -0.228 0.000 1.201 406 P CA 0.181 63.085 63.100 -0.327 0.000 0.775 406 P CB 0.536 32.211 31.700 -0.042 0.000 0.854 407 A N 3.971 126.738 122.820 -0.089 0.000 2.406 407 A HA 0.364 4.685 4.320 0.002 0.000 0.243 407 A C -1.965 175.601 177.584 -0.030 0.000 1.082 407 A CA -0.904 51.108 52.037 -0.042 0.000 0.786 407 A CB -1.492 17.533 19.000 0.042 0.000 1.029 407 A HN 0.438 nan 8.150 nan 0.000 0.495 408 P HA 0.154 nan 4.420 nan 0.000 0.269 408 P C 0.644 177.970 177.300 0.042 0.000 1.211 408 P CA 0.704 63.799 63.100 -0.008 0.000 0.781 408 P CB 0.516 32.222 31.700 0.011 0.000 0.877 409 A N 0.922 123.764 122.820 0.036 0.000 2.119 409 A HA 0.329 4.650 4.320 0.002 0.000 0.217 409 A C 0.971 178.592 177.584 0.060 0.000 1.153 409 A CA 1.879 53.942 52.037 0.042 0.000 0.692 409 A CB -0.660 18.358 19.000 0.030 0.000 0.799 409 A HN 0.666 nan 8.150 nan 0.000 0.458 410 A N -2.193 120.681 122.820 0.090 0.000 2.588 410 A HA 0.712 5.033 4.320 0.002 0.000 0.309 410 A C -0.240 177.431 177.584 0.145 0.000 1.173 410 A CA -0.107 51.985 52.037 0.093 0.000 0.631 410 A CB -0.417 18.625 19.000 0.071 0.000 1.364 410 A HN 1.389 nan 8.150 nan 0.000 0.526 411 A N -0.205 122.671 122.820 0.092 0.000 2.388 411 A HA 0.672 4.993 4.320 0.002 0.000 0.257 411 A C -0.226 177.414 177.584 0.094 0.000 1.095 411 A CA 0.157 52.218 52.037 0.041 0.000 0.791 411 A CB -0.651 18.328 19.000 -0.034 0.000 1.029 411 A HN 1.792 nan 8.150 nan 0.000 0.489 412 F N 0.004 119.961 119.950 0.013 0.000 2.654 412 F HA 0.877 5.405 4.527 0.001 0.000 0.334 412 F C 0.017 175.826 175.800 0.016 0.000 1.078 412 F CA -1.165 56.843 58.000 0.013 0.000 0.986 412 F CB 1.326 40.333 39.000 0.012 0.000 1.362 412 F HN 0.675 nan 8.300 nan 0.000 0.498 413 A N 1.038 123.937 122.820 0.131 0.000 2.355 413 A HA 0.745 5.066 4.320 0.002 0.000 0.324 413 A C -0.725 176.972 177.584 0.189 0.000 1.117 413 A CA -1.152 50.907 52.037 0.037 0.000 0.785 413 A CB 0.971 20.001 19.000 0.050 0.000 1.254 413 A HN 0.817 nan 8.150 nan 0.000 0.453 414 R N 2.002 122.573 120.500 0.117 0.000 2.287 414 R HA 0.296 4.637 4.340 0.002 0.000 0.327 414 R C -0.728 175.625 176.300 0.088 0.000 1.109 414 R CA -0.147 56.053 56.100 0.167 0.000 1.013 414 R CB 0.547 30.936 30.300 0.148 0.000 1.126 414 R HN 0.836 nan 8.270 nan 0.000 0.503 415 E N 1.234 121.478 120.200 0.075 0.000 2.314 415 E HA 0.238 4.589 4.350 0.002 0.000 0.262 415 E C -0.206 176.375 176.600 -0.031 0.000 1.093 415 E CA -0.882 55.536 56.400 0.030 0.000 0.908 415 E CB 0.644 30.367 29.700 0.038 0.000 1.091 415 E HN 0.338 nan 8.360 nan 0.000 0.425 416 C N 1.516 120.779 119.300 -0.062 0.000 2.703 416 C HA 0.211 4.672 4.460 0.002 0.000 0.411 416 C C 0.221 175.054 174.990 -0.261 0.000 1.290 416 C CA -0.380 58.544 59.018 -0.157 0.000 2.054 416 C CB -0.645 27.029 27.740 -0.111 0.000 2.732 416 C HN 0.507 nan 8.230 nan 0.000 0.650 417 R N 1.313 121.485 120.500 -0.546 0.000 2.562 417 R HA 0.554 4.895 4.340 0.002 0.000 0.298 417 R C 0.239 176.284 176.300 -0.426 0.000 0.961 417 R CA -0.181 55.583 56.100 -0.560 0.000 0.881 417 R CB 1.225 31.069 30.300 -0.761 0.000 1.159 417 R HN 0.955 nan 8.270 nan 0.000 0.450 418 G N 1.453 110.121 108.800 -0.220 0.000 2.504 418 G HA2 0.608 4.569 3.960 0.002 0.000 0.288 418 G HA3 0.608 4.569 3.960 0.002 0.000 0.288 418 G C -0.865 174.052 174.900 0.028 0.000 1.182 418 G CA -0.366 44.671 45.100 -0.105 0.000 0.894 418 G HN 0.470 nan 8.290 nan 0.000 0.521 419 F N -1.400 118.517 119.950 -0.055 0.000 2.635 419 F HA 0.584 5.112 4.527 0.002 0.000 0.314 419 F C -1.680 174.180 175.800 0.101 0.000 1.119 419 F CA -2.079 55.921 58.000 0.000 0.000 1.000 419 F CB 0.749 39.863 39.000 0.189 0.000 1.278 419 F HN 0.418 nan 8.300 nan 0.000 0.446 420 Y N 3.439 123.973 120.300 0.390 0.000 2.301 420 Y HA 0.591 5.141 4.550 0.001 0.000 0.328 420 Y C 0.005 176.171 175.900 0.444 0.000 1.242 420 Y CA -0.492 57.799 58.100 0.319 0.000 1.323 420 Y CB 0.907 39.459 38.460 0.153 0.000 1.266 420 Y HN 0.646 nan 8.280 nan 0.000 0.527 421 F N -1.940 118.172 119.950 0.270 0.000 2.643 421 F HA 0.756 5.283 4.527 0.001 0.000 0.314 421 F C -1.430 174.457 175.800 0.145 0.000 1.096 421 F CA -1.830 56.302 58.000 0.220 0.000 0.953 421 F CB 1.374 40.477 39.000 0.171 0.000 1.345 421 F HN 0.354 nan 8.300 nan 0.000 0.468 422 E N 1.774 122.082 120.200 0.181 0.000 2.171 422 E HA 0.575 4.926 4.350 0.002 0.000 0.271 422 E C -1.684 175.024 176.600 0.180 0.000 0.916 422 E CA -0.924 55.522 56.400 0.075 0.000 0.774 422 E CB 2.713 32.461 29.700 0.080 0.000 1.128 422 E HN 0.623 nan 8.360 nan 0.000 0.403 423 L N 2.826 124.138 121.223 0.149 0.000 2.317 423 L HA 0.399 4.740 4.340 0.002 0.000 0.281 423 L C -1.227 175.745 176.870 0.171 0.000 1.024 423 L CA -0.385 54.585 54.840 0.218 0.000 0.810 423 L CB 1.507 43.727 42.059 0.268 0.000 1.240 423 L HN 0.455 nan 8.230 nan 0.000 0.427 424 Q N 3.090 122.982 119.800 0.154 0.000 2.304 424 Q HA 0.325 4.666 4.340 0.002 0.000 0.270 424 Q C -1.207 174.735 176.000 -0.098 0.000 1.035 424 Q CA -0.406 55.426 55.803 0.048 0.000 0.781 424 Q CB 1.537 30.286 28.738 0.019 0.000 1.261 424 Q HN 0.626 nan 8.270 nan 0.000 0.444 425 E N 4.133 124.165 120.200 -0.279 0.000 2.344 425 E HA 0.309 4.660 4.350 0.002 0.000 0.270 425 E C -0.827 175.552 176.600 -0.368 0.000 1.021 425 E CA 0.029 56.003 56.400 -0.711 0.000 0.887 425 E CB 0.540 29.876 29.700 -0.606 0.000 0.997 425 E HN 0.683 nan 8.360 nan 0.000 0.429 426 L N 2.990 123.996 121.223 -0.361 0.000 2.216 426 L HA 0.407 4.748 4.340 0.002 0.000 0.260 426 L C 0.114 176.914 176.870 -0.116 0.000 1.036 426 L CA -1.283 53.459 54.840 -0.163 0.000 0.914 426 L CB 1.009 43.016 42.059 -0.086 0.000 1.501 426 L HN 0.573 nan 8.230 nan 0.000 0.485 427 K N 0.689 121.058 120.400 -0.052 0.000 2.455 427 K HA -0.026 4.295 4.320 0.002 0.000 0.269 427 K C -0.421 176.177 176.600 -0.002 0.000 0.972 427 K CA -0.086 56.189 56.287 -0.020 0.000 0.938 427 K CB 0.588 33.089 32.500 0.002 0.000 0.931 427 K HN 0.525 nan 8.250 nan 0.000 0.507 428 E N 0.561 120.767 120.200 0.011 0.000 2.249 428 E HA 0.101 4.452 4.350 0.002 0.000 0.280 428 E C -1.219 175.405 176.600 0.040 0.000 1.016 428 E CA -0.454 55.967 56.400 0.034 0.000 0.830 428 E CB 1.130 30.848 29.700 0.029 0.000 1.081 428 E HN 0.630 nan 8.360 nan 0.000 0.395 429 D N 1.751 122.187 120.400 0.060 0.000 2.779 429 D HA 0.185 4.826 4.640 0.002 0.000 0.331 429 D C -1.450 174.872 176.300 0.037 0.000 1.331 429 D CA -0.515 53.515 54.000 0.051 0.000 0.866 429 D CB 1.160 42.003 40.800 0.072 0.000 1.409 429 D HN 0.337 nan 8.370 nan 0.000 0.486 430 D N -0.109 120.285 120.400 -0.010 0.000 2.362 430 D HA 0.275 4.916 4.640 0.002 0.000 0.242 430 D C -0.411 175.815 176.300 -0.123 0.000 1.132 430 D CA 0.469 54.362 54.000 -0.177 0.000 0.907 430 D CB 0.535 41.183 40.800 -0.253 0.000 1.195 430 D HN 0.315 nan 8.370 nan 0.000 0.429 431 Y N -1.171 118.936 120.300 -0.322 0.000 2.512 431 Y HA 0.595 5.146 4.550 0.002 0.000 0.348 431 Y C -1.716 173.916 175.900 -0.446 0.000 0.990 431 Y CA -1.400 56.566 58.100 -0.223 0.000 1.033 431 Y CB 0.759 39.163 38.460 -0.092 0.000 1.259 431 Y HN 0.187 nan 8.280 nan 0.000 0.461 432 Y N 2.271 122.750 120.300 0.298 0.000 2.338 432 Y HA 0.763 5.313 4.550 0.001 0.000 0.333 432 Y C 0.403 176.475 175.900 0.288 0.000 0.968 432 Y CA -0.925 57.307 58.100 0.221 0.000 1.123 432 Y CB 2.218 40.769 38.460 0.151 0.000 1.165 432 Y HN 1.071 nan 8.280 nan 0.000 0.452 433 G N 2.570 111.584 108.800 0.357 0.000 2.714 433 G HA2 0.822 4.783 3.960 0.002 0.000 0.292 433 G HA3 0.822 4.783 3.960 0.002 0.000 0.292 433 G C -1.349 173.675 174.900 0.207 0.000 1.308 433 G CA -1.075 44.200 45.100 0.291 0.000 0.964 433 G HN 0.702 nan 8.290 nan 0.000 0.484 434 I N -2.731 117.934 120.570 0.158 0.000 2.769 434 I HA 0.756 4.927 4.170 0.002 0.000 0.298 434 I C -0.972 175.159 176.117 0.023 0.000 1.128 434 I CA -0.812 60.506 61.300 0.029 0.000 1.031 434 I CB 2.584 40.508 38.000 -0.128 0.000 1.235 434 I HN 0.324 nan 8.210 nan 0.000 0.423 435 T N 5.591 120.147 114.554 0.003 0.000 2.792 435 T HA 0.619 4.970 4.350 0.002 0.000 0.280 435 T C -0.279 174.414 174.700 -0.011 0.000 0.990 435 T CA -0.378 61.740 62.100 0.031 0.000 0.960 435 T CB 1.437 70.337 68.868 0.053 0.000 0.939 435 T HN 0.286 nan 8.240 nan 0.000 0.439 436 L N 1.730 122.952 121.223 -0.002 0.000 2.448 436 L HA 0.500 4.841 4.340 0.002 0.000 0.258 436 L C 0.987 177.801 176.870 -0.093 0.000 1.104 436 L CA -0.286 54.497 54.840 -0.095 0.000 0.800 436 L CB 0.433 42.392 42.059 -0.168 0.000 1.241 436 L HN 0.614 nan 8.230 nan 0.000 0.472 437 S N -0.115 115.500 115.700 -0.143 0.000 2.561 437 S HA -0.053 4.418 4.470 0.002 0.000 0.294 437 S C -0.507 174.054 174.600 -0.065 0.000 1.294 437 S CA -0.256 57.885 58.200 -0.098 0.000 1.055 437 S CB -0.399 62.741 63.200 -0.101 0.000 0.819 437 S HN 0.473 nan 8.310 nan 0.000 0.503 438 D N 1.905 122.332 120.400 0.044 0.000 2.493 438 D HA 0.158 4.799 4.640 0.002 0.000 0.240 438 D C -0.186 176.172 176.300 0.098 0.000 1.142 438 D CA 0.750 54.826 54.000 0.127 0.000 0.872 438 D CB 0.038 40.882 40.800 0.074 0.000 1.173 438 D HN 0.539 nan 8.370 nan 0.000 0.467 439 D N 0.986 121.527 120.400 0.236 0.000 4.307 439 D HA -0.124 4.517 4.640 0.002 0.000 0.231 439 D C -0.922 175.381 176.300 0.004 0.000 1.031 439 D CA 1.221 55.324 54.000 0.172 0.000 1.233 439 D CB -0.170 40.692 40.800 0.104 0.000 0.755 439 D HN 0.367 nan 8.370 nan 0.000 0.379 440 S N 1.283 116.936 115.700 -0.079 0.000 2.656 440 S HA 0.376 4.847 4.470 0.002 0.000 0.265 440 S C 0.192 174.737 174.600 -0.092 0.000 1.132 440 S CA -0.374 57.738 58.200 -0.146 0.000 0.819 440 S CB 0.916 63.956 63.200 -0.268 0.000 1.119 440 S HN 0.163 nan 8.310 nan 0.000 0.476 441 D N -0.564 119.814 120.400 -0.036 0.000 2.378 441 D HA 0.012 4.653 4.640 0.002 0.000 0.227 441 D C 0.462 176.847 176.300 0.142 0.000 1.012 441 D CA 0.950 54.997 54.000 0.079 0.000 0.905 441 D CB -1.180 39.660 40.800 0.067 0.000 0.895 441 D HN 0.817 nan 8.370 nan 0.000 0.532 442 H N -1.071 118.018 119.070 0.033 0.000 2.731 442 H HA -0.186 4.371 4.556 0.001 0.000 0.305 442 H C -0.557 174.762 175.328 -0.015 0.000 1.132 442 H CA 1.260 57.289 56.048 -0.031 0.000 1.148 442 H CB -1.952 27.738 29.762 -0.119 0.000 1.379 442 H HN 0.433 nan 8.280 nan 0.000 0.398 443 Q N -0.075 119.799 119.800 0.123 0.000 2.375 443 Q HA 0.593 4.934 4.340 0.002 0.000 0.271 443 Q C -0.400 175.707 176.000 0.180 0.000 1.074 443 Q CA -0.957 54.914 55.803 0.113 0.000 0.808 443 Q CB 2.507 31.279 28.738 0.058 0.000 1.327 443 Q HN 0.228 nan 8.270 nan 0.000 0.441 444 F N -1.050 118.888 119.950 -0.021 0.000 2.726 444 F HA 0.727 5.254 4.527 0.002 0.000 0.324 444 F C -1.884 173.886 175.800 -0.050 0.000 1.140 444 F CA -1.509 56.466 58.000 -0.042 0.000 0.964 444 F CB 0.646 39.611 39.000 -0.057 0.000 1.399 444 F HN 0.259 nan 8.300 nan 0.000 0.491 445 L N 2.477 123.691 121.223 -0.015 0.000 2.295 445 L HA 0.527 4.868 4.340 0.002 0.000 0.285 445 L C -0.236 176.573 176.870 -0.101 0.000 1.035 445 L CA -0.590 54.187 54.840 -0.104 0.000 0.806 445 L CB 1.408 43.461 42.059 -0.010 0.000 1.214 445 L HN 0.619 nan 8.230 nan 0.000 0.426 446 L N 2.294 123.383 121.223 -0.224 0.000 2.466 446 L HA 0.284 4.625 4.340 0.002 0.000 0.257 446 L C 1.579 178.383 176.870 -0.109 0.000 1.189 446 L CA -0.234 54.482 54.840 -0.207 0.000 0.813 446 L CB 0.810 42.676 42.059 -0.321 0.000 1.118 446 L HN 0.831 nan 8.230 nan 0.000 0.471 447 A N 1.342 124.104 122.820 -0.096 0.000 2.076 447 A HA -0.187 4.134 4.320 0.002 0.000 0.220 447 A C 1.360 178.895 177.584 -0.082 0.000 1.160 447 A CA 1.834 53.826 52.037 -0.075 0.000 0.653 447 A CB -0.831 18.125 19.000 -0.074 0.000 0.801 447 A HN 0.908 nan 8.150 nan 0.000 0.455 448 N N -1.536 117.108 118.700 -0.094 0.000 2.268 448 N HA 0.113 4.854 4.740 0.002 0.000 0.204 448 N C 0.382 175.821 175.510 -0.118 0.000 1.124 448 N CA 0.584 53.566 53.050 -0.114 0.000 0.838 448 N CB -0.117 38.303 38.487 -0.111 0.000 0.994 448 N HN 0.588 nan 8.380 nan 0.000 0.489 449 Q N -2.162 117.597 119.800 -0.068 0.000 2.311 449 Q HA -0.142 4.199 4.340 0.002 0.000 0.178 449 Q C -0.823 175.217 176.000 0.065 0.000 0.596 449 Q CA 0.945 56.749 55.803 0.002 0.000 1.377 449 Q CB -1.844 26.909 28.738 0.024 0.000 1.372 449 Q HN 0.286 nan 8.270 nan 0.000 0.896 450 V N 1.839 121.767 119.914 0.024 0.000 2.599 450 V HA 0.022 4.143 4.120 0.002 0.000 0.300 450 V C 0.815 176.869 176.094 -0.066 0.000 1.034 450 V CA 0.338 62.694 62.300 0.094 0.000 1.115 450 V CB 1.186 33.081 31.823 0.119 0.000 0.934 450 V HN 0.079 nan 8.190 nan 0.000 0.485 451 V N 6.791 126.688 119.914 -0.028 0.000 2.427 451 V HA 0.263 4.384 4.120 0.002 0.000 0.268 451 V C 0.181 176.138 176.094 -0.230 0.000 1.046 451 V CA -0.008 62.212 62.300 -0.134 0.000 0.970 451 V CB 1.100 32.884 31.823 -0.064 0.000 1.001 451 V HN 0.757 nan 8.190 nan 0.000 0.476 452 V N 2.460 122.129 119.914 -0.409 0.000 2.815 452 V HA 0.609 4.730 4.120 0.002 0.000 0.314 452 V C -0.241 175.687 176.094 -0.277 0.000 1.064 452 V CA -0.833 61.229 62.300 -0.396 0.000 0.952 452 V CB 1.897 33.384 31.823 -0.561 0.000 1.020 452 V HN 0.855 nan 8.190 nan 0.000 0.439 453 H N 3.296 122.299 119.070 -0.113 0.000 2.463 453 H HA 0.422 4.979 4.556 0.002 0.000 0.332 453 H C 0.110 175.605 175.328 0.280 0.000 1.127 453 H CA -0.352 55.704 56.048 0.013 0.000 1.238 453 H CB 1.832 31.517 29.762 -0.128 0.000 1.478 453 H HN 1.050 nan 8.280 nan 0.000 0.499 454 N N 0.000 118.663 118.700 -0.061 0.000 1.763 454 N HA 0.000 4.741 4.740 0.002 0.000 0.220 454 N CA 0.000 53.202 53.050 0.253 0.000 0.885 454 N CB 0.000 38.564 38.487 0.129 0.000 1.341 454 N HN 0.000 nan 8.380 nan 0.000 0.667