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 1akc_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAHNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.493 174.600 -0.178 0.000 1.055 3 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 3 S CB 0.000 63.158 63.200 -0.071 0.000 0.593 4 S N 1.535 117.119 115.700 -0.193 0.000 2.521 4 S HA 0.495 4.965 4.470 0.001 0.000 0.278 4 S C 0.846 175.207 174.600 -0.398 0.000 1.140 4 S CA -0.731 57.240 58.200 -0.382 0.000 1.028 4 S CB 0.099 63.142 63.200 -0.261 0.000 1.203 4 S HN 0.785 nan 8.310 nan 0.000 0.491 5 W N -0.028 121.000 121.300 -0.452 0.000 2.381 5 W HA 0.056 4.716 4.660 0.001 0.000 0.301 5 W C 0.875 176.941 176.519 -0.754 0.000 1.205 5 W CA 0.026 56.843 57.345 -0.881 0.000 1.285 5 W CB -0.150 28.290 29.460 -1.701 0.000 1.133 5 W HN 0.623 nan 8.180 nan 0.000 0.521 6 W N 0.441 121.911 121.300 0.283 0.000 2.764 6 W HA 0.214 4.874 4.660 0.000 0.000 0.427 6 W C 1.926 178.453 176.519 0.014 0.000 0.896 6 W CA 0.066 57.448 57.345 0.061 0.000 2.307 6 W CB -0.597 28.882 29.460 0.031 0.000 1.192 6 W HN -0.232 nan 8.180 nan 0.000 0.731 7 S N -0.416 115.414 115.700 0.217 0.000 2.402 7 S HA -0.291 4.180 4.470 0.001 0.000 0.229 7 S C 1.506 176.207 174.600 0.168 0.000 1.021 7 S CA 1.757 60.048 58.200 0.152 0.000 0.974 7 S CB -0.826 62.429 63.200 0.091 0.000 0.800 7 S HN 0.660 nan 8.310 nan 0.000 0.484 8 H N 0.302 119.444 119.070 0.121 0.000 2.502 8 H HA 0.380 4.937 4.556 0.000 0.000 0.283 8 H C 0.363 175.767 175.328 0.125 0.000 1.015 8 H CA 0.276 56.389 56.048 0.108 0.000 1.298 8 H CB -0.565 29.256 29.762 0.099 0.000 1.411 8 H HN 0.201 nan 8.280 nan 0.000 0.556 9 V N 2.898 122.675 119.914 -0.228 0.000 2.450 9 V HA -0.042 4.078 4.120 0.001 0.000 0.281 9 V C 0.341 176.421 176.094 -0.024 0.000 1.019 9 V CA 0.301 62.519 62.300 -0.138 0.000 1.062 9 V CB 0.287 32.032 31.823 -0.130 0.000 0.979 9 V HN 0.495 nan 8.190 nan 0.000 0.477 10 E N 3.293 123.493 120.200 -0.001 0.000 2.345 10 E HA 0.286 4.636 4.350 0.001 0.000 0.259 10 E C -0.010 176.589 176.600 -0.002 0.000 1.117 10 E CA -0.959 55.448 56.400 0.012 0.000 0.913 10 E CB 0.747 30.461 29.700 0.023 0.000 1.057 10 E HN 0.561 nan 8.360 nan 0.000 0.432 11 M N 2.079 121.682 119.600 0.004 0.000 2.364 11 M HA 0.146 4.627 4.480 0.001 0.000 0.342 11 M C -0.118 176.179 176.300 -0.004 0.000 1.601 11 M CA 0.161 55.460 55.300 -0.001 0.000 1.156 11 M CB -0.039 32.563 32.600 0.004 0.000 1.912 11 M HN 0.448 nan 8.290 nan 0.000 0.460 12 G N 6.090 114.882 108.800 -0.013 0.000 2.507 12 G HA2 0.626 4.586 3.960 0.001 0.000 0.271 12 G HA3 0.626 4.586 3.960 0.001 0.000 0.271 12 G C -2.508 172.386 174.900 -0.009 0.000 1.189 12 G CA -1.043 44.049 45.100 -0.013 0.000 0.859 12 G HN 0.642 nan 8.290 nan 0.000 0.542 13 P HA 0.378 nan 4.420 nan 0.000 0.278 13 P C -2.343 174.954 177.300 -0.005 0.000 1.258 13 P CA -1.255 61.844 63.100 -0.003 0.000 0.811 13 P CB 0.427 32.127 31.700 -0.001 0.000 1.063 14 P HA 0.128 nan 4.420 nan 0.000 0.279 14 P C -0.287 177.015 177.300 0.002 0.000 1.239 14 P CA -0.156 62.948 63.100 0.006 0.000 0.789 14 P CB 0.675 32.386 31.700 0.020 0.000 0.933 15 D N 3.300 123.698 120.400 -0.003 0.000 2.531 15 D HA -0.048 4.592 4.640 0.001 0.000 0.239 15 D C -1.206 175.096 176.300 0.004 0.000 1.144 15 D CA -0.999 52.993 54.000 -0.014 0.000 0.869 15 D CB 0.925 41.714 40.800 -0.017 0.000 1.160 15 D HN 0.146 nan 8.370 nan 0.000 0.484 16 P HA -0.121 nan 4.420 nan 0.000 0.218 16 P C 1.153 178.473 177.300 0.033 0.000 1.146 16 P CA 1.183 64.288 63.100 0.008 0.000 0.813 16 P CB 0.302 31.993 31.700 -0.015 0.000 0.778 17 I N -2.774 117.817 120.570 0.034 0.000 3.132 17 I HA -0.024 4.146 4.170 0.001 0.000 0.255 17 I C 1.873 178.042 176.117 0.086 0.000 1.118 17 I CA 0.162 61.510 61.300 0.079 0.000 1.463 17 I CB -0.650 37.426 38.000 0.126 0.000 1.356 17 I HN -0.232 nan 8.210 nan 0.000 0.463 18 L N 1.465 122.731 121.223 0.071 0.000 2.191 18 L HA -0.054 4.287 4.340 0.001 0.000 0.212 18 L C 2.427 179.329 176.870 0.054 0.000 1.103 18 L CA 1.762 56.641 54.840 0.066 0.000 0.769 18 L CB -1.421 40.672 42.059 0.057 0.000 0.908 18 L HN 0.263 nan 8.230 nan 0.000 0.438 19 G N -1.593 107.237 108.800 0.050 0.000 2.471 19 G HA2 -0.127 3.834 3.960 0.001 0.000 0.219 19 G HA3 -0.127 3.834 3.960 0.001 0.000 0.219 19 G C 1.577 176.524 174.900 0.079 0.000 1.125 19 G CA 0.869 46.000 45.100 0.053 0.000 0.775 19 G HN 0.306 nan 8.290 nan 0.000 0.548 20 V N 0.874 120.846 119.914 0.098 0.000 2.427 20 V HA -0.152 3.969 4.120 0.001 0.000 0.248 20 V C 3.050 179.208 176.094 0.108 0.000 1.051 20 V CA 2.208 64.595 62.300 0.145 0.000 1.048 20 V CB -0.890 31.031 31.823 0.163 0.000 0.666 20 V HN 0.343 nan 8.190 nan 0.000 0.456 21 T N -0.095 114.501 114.554 0.071 0.000 2.821 21 T HA -0.168 4.183 4.350 0.001 0.000 0.267 21 T C 1.791 176.546 174.700 0.092 0.000 1.046 21 T CA 1.594 63.737 62.100 0.072 0.000 1.139 21 T CB -0.203 68.689 68.868 0.040 0.000 0.871 21 T HN 0.632 nan 8.240 nan 0.000 0.454 22 E N 1.392 121.626 120.200 0.056 0.000 2.051 22 E HA -0.080 4.270 4.350 0.001 0.000 0.192 22 E C 2.611 179.213 176.600 0.003 0.000 0.991 22 E CA 1.076 57.494 56.400 0.029 0.000 0.799 22 E CB -0.270 29.445 29.700 0.025 0.000 0.748 22 E HN 0.473 nan 8.360 nan 0.000 0.449 23 A N 1.278 124.107 122.820 0.016 0.000 1.883 23 A HA -0.208 4.113 4.320 0.001 0.000 0.217 23 A C 2.048 179.487 177.584 -0.242 0.000 1.186 23 A CA 1.375 53.407 52.037 -0.007 0.000 0.624 23 A CB -0.849 18.239 19.000 0.146 0.000 0.822 23 A HN 0.371 nan 8.150 nan 0.000 0.444 24 F N 0.658 120.265 119.950 -0.572 0.000 2.126 24 F HA -0.184 4.343 4.527 0.000 0.000 0.299 24 F C 2.082 177.630 175.800 -0.420 0.000 1.096 24 F CA 2.273 59.728 58.000 -0.909 0.000 1.255 24 F CB -0.253 38.358 39.000 -0.649 0.000 0.997 24 F HN 0.130 nan 8.300 nan 0.000 0.479 25 K N 0.107 120.354 120.400 -0.255 0.000 2.074 25 K HA -0.194 4.127 4.320 0.001 0.000 0.209 25 K C 2.159 178.575 176.600 -0.307 0.000 1.048 25 K CA 1.891 58.017 56.287 -0.268 0.000 0.926 25 K CB -0.171 32.292 32.500 -0.061 0.000 0.713 25 K HN 0.291 nan 8.250 nan 0.000 0.444 26 R N 0.725 121.086 120.500 -0.231 0.000 2.189 26 R HA -0.035 4.305 4.340 0.001 0.000 0.218 26 R C 0.542 176.742 176.300 -0.166 0.000 1.074 26 R CA 0.332 56.336 56.100 -0.160 0.000 0.991 26 R CB -0.226 30.023 30.300 -0.086 0.000 0.883 26 R HN 0.248 nan 8.270 nan 0.000 0.457 27 D N 0.714 120.972 120.400 -0.237 0.000 2.423 27 D HA -0.055 4.585 4.640 0.001 0.000 0.238 27 D C 0.900 177.109 176.300 -0.151 0.000 1.142 27 D CA 0.621 54.542 54.000 -0.131 0.000 0.884 27 D CB 1.341 42.107 40.800 -0.055 0.000 1.199 27 D HN 0.133 nan 8.370 nan 0.000 0.438 28 T N 0.046 114.556 114.554 -0.073 0.000 3.054 28 T HA 0.037 4.388 4.350 0.001 0.000 0.255 28 T C 0.815 175.486 174.700 -0.048 0.000 1.035 28 T CA -0.613 61.446 62.100 -0.069 0.000 0.941 28 T CB -0.030 68.812 68.868 -0.044 0.000 1.026 28 T HN 0.203 nan 8.240 nan 0.000 0.533 29 N N 3.001 121.689 118.700 -0.021 0.000 2.440 29 N HA 0.024 4.764 4.740 0.001 0.000 0.265 29 N C 1.429 176.929 175.510 -0.017 0.000 1.239 29 N CA 0.547 53.602 53.050 0.008 0.000 0.909 29 N CB 1.300 39.831 38.487 0.073 0.000 1.066 29 N HN 0.493 nan 8.380 nan 0.000 0.474 30 S N 3.334 119.017 115.700 -0.028 0.000 2.474 30 S HA -0.063 4.408 4.470 0.001 0.000 0.235 30 S C 0.986 175.554 174.600 -0.053 0.000 0.997 30 S CA 0.889 59.064 58.200 -0.042 0.000 0.949 30 S CB -0.002 63.173 63.200 -0.042 0.000 0.766 30 S HN 0.616 nan 8.310 nan 0.000 0.517 31 K N 1.772 122.126 120.400 -0.077 0.000 2.417 31 K HA 0.134 4.455 4.320 0.001 0.000 0.196 31 K C 0.392 176.975 176.600 -0.029 0.000 1.023 31 K CA -0.173 55.997 56.287 -0.195 0.000 1.122 31 K CB 0.150 32.359 32.500 -0.485 0.000 0.850 31 K HN 0.626 nan 8.250 nan 0.000 0.521 32 K N 1.121 121.592 120.400 0.118 0.000 2.440 32 K HA 0.086 4.406 4.320 0.001 0.000 0.270 32 K C -0.366 176.497 176.600 0.439 0.000 0.980 32 K CA 0.434 56.916 56.287 0.326 0.000 0.953 32 K CB 0.522 33.161 32.500 0.231 0.000 0.925 32 K HN -0.098 nan 8.250 nan 0.000 0.497 33 M N 2.362 122.299 119.600 0.561 0.000 2.267 33 M HA 0.167 4.648 4.480 0.001 0.000 0.289 33 M C -1.038 175.361 176.300 0.165 0.000 1.043 33 M CA -0.363 55.134 55.300 0.328 0.000 0.928 33 M CB 2.331 35.071 32.600 0.233 0.000 1.613 33 M HN 0.759 nan 8.290 nan 0.000 0.450 34 N N 4.175 122.622 118.700 -0.422 0.000 2.678 34 N HA 0.381 5.121 4.740 0.001 0.000 0.231 34 N C -0.618 174.722 175.510 -0.284 0.000 1.038 34 N CA -0.226 52.369 53.050 -0.757 0.000 0.932 34 N CB 0.655 38.051 38.487 -1.819 0.000 1.176 34 N HN 0.730 nan 8.380 nan 0.000 0.511 35 L N 2.793 123.974 121.223 -0.070 0.000 2.928 35 L HA 0.331 4.672 4.340 0.001 0.000 0.246 35 L C 1.599 178.512 176.870 0.071 0.000 1.239 35 L CA -0.296 54.549 54.840 0.008 0.000 1.035 35 L CB 0.350 42.437 42.059 0.047 0.000 1.360 35 L HN 0.593 nan 8.230 nan 0.000 0.529 36 G N 0.320 109.146 108.800 0.042 0.000 2.695 36 G HA2 -0.006 3.954 3.960 0.001 0.000 0.219 36 G HA3 -0.006 3.954 3.960 0.001 0.000 0.219 36 G C 0.622 175.618 174.900 0.160 0.000 1.295 36 G CA 0.395 45.560 45.100 0.108 0.000 0.882 36 G HN 0.060 nan 8.290 nan 0.000 0.570 37 V N 1.033 121.020 119.914 0.121 0.000 2.924 37 V HA 0.629 4.750 4.120 0.001 0.000 0.305 37 V C 0.854 177.091 176.094 0.238 0.000 1.073 37 V CA -0.042 62.379 62.300 0.202 0.000 1.098 37 V CB 1.029 32.944 31.823 0.153 0.000 1.000 37 V HN 0.472 nan 8.190 nan 0.000 0.484 38 G N 4.711 113.749 108.800 0.396 0.000 2.716 38 G HA2 0.598 4.558 3.960 0.001 0.000 0.296 38 G HA3 0.598 4.558 3.960 0.001 0.000 0.296 38 G C -0.069 174.992 174.900 0.267 0.000 0.811 38 G CA 0.221 45.448 45.100 0.210 0.000 1.758 38 G HN 1.632 nan 8.290 nan 0.000 0.512 39 A N 2.777 125.643 122.820 0.076 0.000 2.359 39 A HA 0.589 4.910 4.320 0.001 0.000 0.303 39 A C -1.034 176.576 177.584 0.044 0.000 1.066 39 A CA -0.803 51.209 52.037 -0.042 0.000 0.730 39 A CB 1.155 19.895 19.000 -0.434 0.000 1.211 39 A HN 0.645 nan 8.150 nan 0.000 0.439 40 Y N 3.194 123.582 120.300 0.146 0.000 2.442 40 Y HA 0.419 4.969 4.550 0.000 0.000 0.330 40 Y C 0.357 176.321 175.900 0.107 0.000 1.129 40 Y CA 0.557 58.748 58.100 0.151 0.000 1.365 40 Y CB 0.491 39.139 38.460 0.312 0.000 1.233 40 Y HN 0.608 nan 8.280 nan 0.000 0.529 41 R N 4.533 124.636 120.500 -0.662 0.000 2.711 41 R HA 0.216 4.556 4.340 0.001 0.000 0.284 41 R C -0.648 175.122 176.300 -0.882 0.000 0.968 41 R CA -0.896 54.903 56.100 -0.502 0.000 0.924 41 R CB 1.253 31.371 30.300 -0.303 0.000 1.162 41 R HN 0.873 nan 8.270 nan 0.000 0.465 42 D N -0.488 119.652 120.400 -0.433 0.000 2.433 42 D HA -0.034 4.606 4.640 0.001 0.000 0.255 42 D C 0.345 176.495 176.300 -0.250 0.000 1.226 42 D CA -0.367 53.412 54.000 -0.369 0.000 1.015 42 D CB 0.516 41.192 40.800 -0.206 0.000 1.091 42 D HN 0.383 nan 8.370 nan 0.000 0.527 43 D N -1.599 118.703 120.400 -0.162 0.000 2.403 43 D HA -0.084 4.556 4.640 0.001 0.000 0.227 43 D C 0.620 176.878 176.300 -0.069 0.000 0.995 43 D CA 0.583 54.523 54.000 -0.099 0.000 0.928 43 D CB -0.023 40.740 40.800 -0.061 0.000 0.887 43 D HN 0.232 nan 8.370 nan 0.000 0.529 44 N N -0.773 117.888 118.700 -0.066 0.000 2.282 44 N HA 0.109 4.850 4.740 0.001 0.000 0.185 44 N C 1.090 176.574 175.510 -0.042 0.000 1.099 44 N CA 0.825 53.852 53.050 -0.038 0.000 0.878 44 N CB 1.055 39.532 38.487 -0.017 0.000 0.993 44 N HN 0.192 nan 8.380 nan 0.000 0.481 45 G N 1.093 109.848 108.800 -0.074 0.000 2.142 45 G HA2 -0.247 3.713 3.960 0.001 0.000 0.225 45 G HA3 -0.247 3.713 3.960 0.001 0.000 0.225 45 G C -0.035 174.831 174.900 -0.055 0.000 1.015 45 G CA 0.073 45.128 45.100 -0.076 0.000 0.716 45 G HN 0.212 nan 8.290 nan 0.000 0.508 46 K N 0.285 120.656 120.400 -0.048 0.000 2.203 46 K HA 0.682 5.002 4.320 0.001 0.000 0.251 46 K C -2.387 174.224 176.600 0.017 0.000 0.944 46 K CA -2.337 53.948 56.287 -0.004 0.000 0.829 46 K CB 1.616 34.133 32.500 0.027 0.000 1.125 46 K HN -0.040 nan 8.250 nan 0.000 0.430 47 P HA -0.073 nan 4.420 nan 0.000 0.265 47 P C -1.506 175.910 177.300 0.193 0.000 1.187 47 P CA 0.269 63.412 63.100 0.072 0.000 0.766 47 P CB 0.150 31.872 31.700 0.035 0.000 0.820 48 Y N 3.464 123.842 120.300 0.131 0.000 2.338 48 Y HA 0.468 5.019 4.550 0.001 0.000 0.333 48 Y C -1.321 174.719 175.900 0.232 0.000 0.968 48 Y CA -0.986 57.231 58.100 0.196 0.000 1.123 48 Y CB 1.320 39.951 38.460 0.285 0.000 1.165 48 Y HN 0.049 nan 8.280 nan 0.000 0.452 49 V N 7.667 127.482 119.914 -0.164 0.000 2.347 49 V HA 0.264 4.384 4.120 0.001 0.000 0.280 49 V C -0.287 175.523 176.094 -0.473 0.000 1.021 49 V CA -0.846 61.336 62.300 -0.197 0.000 0.847 49 V CB 0.703 32.482 31.823 -0.074 0.000 0.990 49 V HN 0.607 nan 8.190 nan 0.000 0.444 50 L N 4.645 125.609 121.223 -0.432 0.000 2.483 50 L HA 0.159 4.500 4.340 0.001 0.000 0.276 50 L C 1.859 178.620 176.870 -0.182 0.000 1.213 50 L CA 0.652 55.259 54.840 -0.387 0.000 0.843 50 L CB -0.202 41.791 42.059 -0.109 0.000 1.107 50 L HN 0.527 nan 8.230 nan 0.000 0.487 51 N N 1.234 119.871 118.700 -0.105 0.000 2.061 51 N HA -0.211 4.529 4.740 0.001 0.000 0.193 51 N C 1.746 177.251 175.510 -0.008 0.000 1.030 51 N CA 2.005 55.045 53.050 -0.017 0.000 0.856 51 N CB -0.290 38.225 38.487 0.047 0.000 1.023 51 N HN 0.942 nan 8.380 nan 0.000 0.424 52 C N -0.695 118.612 119.300 0.012 0.000 2.446 52 C HA 0.137 4.597 4.460 0.001 0.000 0.279 52 C C 2.744 177.711 174.990 -0.039 0.000 1.366 52 C CA -0.213 58.812 59.018 0.011 0.000 1.763 52 C CB -1.154 26.626 27.740 0.067 0.000 1.929 52 C HN 0.092 nan 8.230 nan 0.000 0.509 53 V N 1.649 121.527 119.914 -0.060 0.000 2.307 53 V HA -0.130 3.990 4.120 0.001 0.000 0.245 53 V C 3.092 179.145 176.094 -0.068 0.000 1.045 53 V CA 1.900 64.147 62.300 -0.088 0.000 1.024 53 V CB -0.641 31.124 31.823 -0.097 0.000 0.651 53 V HN 0.431 nan 8.190 nan 0.000 0.449 54 R N 0.780 121.245 120.500 -0.059 0.000 2.096 54 R HA -0.192 4.148 4.340 0.001 0.000 0.240 54 R C 2.179 178.460 176.300 -0.033 0.000 1.139 54 R CA 1.651 57.725 56.100 -0.042 0.000 0.952 54 R CB -0.725 29.556 30.300 -0.031 0.000 0.854 54 R HN 0.569 nan 8.270 nan 0.000 0.436 55 K N 0.137 120.522 120.400 -0.026 0.000 2.103 55 K HA 0.044 4.364 4.320 0.001 0.000 0.204 55 K C 2.219 178.801 176.600 -0.031 0.000 1.052 55 K CA 1.078 57.353 56.287 -0.020 0.000 0.945 55 K CB -0.191 32.304 32.500 -0.008 0.000 0.722 55 K HN 0.107 nan 8.250 nan 0.000 0.443 56 A N 2.694 125.487 122.820 -0.045 0.000 1.859 56 A HA -0.270 4.051 4.320 0.001 0.000 0.217 56 A C 2.059 179.609 177.584 -0.057 0.000 1.198 56 A CA 1.927 53.928 52.037 -0.060 0.000 0.629 56 A CB -0.595 18.351 19.000 -0.089 0.000 0.830 56 A HN 0.400 nan 8.150 nan 0.000 0.446 57 E N 0.011 120.177 120.200 -0.058 0.000 2.085 57 E HA -0.173 4.178 4.350 0.001 0.000 0.194 57 E C 2.218 178.795 176.600 -0.039 0.000 0.994 57 E CA 1.117 57.485 56.400 -0.052 0.000 0.801 57 E CB -0.429 29.242 29.700 -0.048 0.000 0.743 57 E HN 0.624 nan 8.360 nan 0.000 0.453 58 A N 1.580 124.381 122.820 -0.032 0.000 1.930 58 A HA -0.146 4.174 4.320 0.001 0.000 0.217 58 A C 2.253 179.823 177.584 -0.023 0.000 1.175 58 A CA 1.295 53.318 52.037 -0.023 0.000 0.627 58 A CB -0.449 18.541 19.000 -0.017 0.000 0.815 58 A HN 0.124 nan 8.150 nan 0.000 0.443 59 M N -0.787 118.797 119.600 -0.026 0.000 2.067 59 M HA -0.129 4.352 4.480 0.001 0.000 0.260 59 M C 2.164 178.448 176.300 -0.027 0.000 1.069 59 M CA 1.715 57.001 55.300 -0.024 0.000 1.117 59 M CB -0.665 31.920 32.600 -0.026 0.000 1.334 59 M HN 0.377 nan 8.290 nan 0.000 0.407 60 I N 0.484 121.033 120.570 -0.035 0.000 2.151 60 I HA -0.310 3.861 4.170 0.001 0.000 0.243 60 I C 2.754 178.853 176.117 -0.031 0.000 1.080 60 I CA 1.486 62.764 61.300 -0.037 0.000 1.339 60 I CB -0.674 37.297 38.000 -0.048 0.000 1.039 60 I HN 0.280 nan 8.210 nan 0.000 0.409 61 A N 0.743 123.545 122.820 -0.029 0.000 1.841 61 A HA -0.241 4.080 4.320 0.001 0.000 0.216 61 A C 2.583 180.155 177.584 -0.021 0.000 1.199 61 A CA 2.238 54.260 52.037 -0.025 0.000 0.621 61 A CB -1.271 17.715 19.000 -0.023 0.000 0.835 61 A HN 0.429 nan 8.150 nan 0.000 0.445 62 A N -0.135 122.674 122.820 -0.018 0.000 1.958 62 A HA -0.253 4.068 4.320 0.001 0.000 0.221 62 A C 2.018 179.593 177.584 -0.015 0.000 1.178 62 A CA 2.079 54.108 52.037 -0.015 0.000 0.642 62 A CB -0.552 18.440 19.000 -0.013 0.000 0.816 62 A HN 0.589 nan 8.150 nan 0.000 0.453 63 K N -0.721 119.668 120.400 -0.017 0.000 2.432 63 K HA -0.003 4.317 4.320 0.001 0.000 0.196 63 K C -0.048 176.542 176.600 -0.017 0.000 1.038 63 K CA 0.376 56.654 56.287 -0.016 0.000 0.986 63 K CB -0.067 32.422 32.500 -0.018 0.000 0.782 63 K HN 0.341 nan 8.250 nan 0.000 0.485 67 D N 1.530 121.913 120.400 -0.028 0.000 2.398 67 D HA 0.309 4.950 4.640 0.001 0.000 0.264 67 D C -0.306 175.970 176.300 -0.039 0.000 1.263 67 D CA -0.083 53.897 54.000 -0.034 0.000 1.037 67 D CB 0.650 41.431 40.800 -0.032 0.000 1.101 67 D HN 0.599 nan 8.370 nan 0.000 0.551 68 K N -0.939 119.431 120.400 -0.050 0.000 2.860 68 K HA 0.155 4.476 4.320 0.001 0.000 0.204 68 K C -0.418 176.136 176.600 -0.077 0.000 1.127 68 K CA -0.579 55.674 56.287 -0.056 0.000 1.050 68 K CB 0.747 33.209 32.500 -0.062 0.000 0.745 68 K HN 0.305 nan 8.250 nan 0.000 0.459 69 E N 0.744 120.905 120.200 -0.065 0.000 2.425 69 E HA 0.005 4.356 4.350 0.001 0.000 0.258 69 E C -0.054 176.542 176.600 -0.006 0.000 1.151 69 E CA 0.279 56.630 56.400 -0.080 0.000 0.958 69 E CB 0.268 29.950 29.700 -0.031 0.000 0.968 69 E HN 0.034 nan 8.360 nan 0.000 0.451 70 Y N 0.441 120.741 120.300 0.001 0.000 2.597 70 Y HA -0.021 4.529 4.550 0.000 0.000 0.336 70 Y C 0.733 176.638 175.900 0.009 0.000 1.216 70 Y CA 0.055 58.160 58.100 0.007 0.000 1.463 70 Y CB 0.046 38.514 38.460 0.013 0.000 1.303 70 Y HN 0.261 nan 8.280 nan 0.000 0.576 71 L N 5.741 127.075 121.223 0.184 0.000 2.421 71 L HA 0.454 4.794 4.340 0.001 0.000 0.263 71 L C -1.959 174.962 176.870 0.085 0.000 1.122 71 L CA -2.274 52.627 54.840 0.103 0.000 0.804 71 L CB 0.203 42.307 42.059 0.075 0.000 1.150 71 L HN 0.474 nan 8.230 nan 0.000 0.457 72 P HA 0.123 nan 4.420 nan 0.000 0.270 72 P C 1.086 178.409 177.300 0.039 0.000 1.227 72 P CA -0.017 63.106 63.100 0.039 0.000 0.788 72 P CB 0.500 32.222 31.700 0.036 0.000 0.926 73 I N 0.561 121.139 120.570 0.012 0.000 2.335 73 I HA -0.292 3.878 4.170 0.001 0.000 0.251 73 I C 1.991 178.142 176.117 0.056 0.000 1.129 73 I CA 1.979 63.285 61.300 0.010 0.000 1.402 73 I CB -0.576 37.407 38.000 -0.029 0.000 1.069 73 I HN 0.355 nan 8.210 nan 0.000 0.424 74 A N 0.259 123.112 122.820 0.055 0.000 2.208 74 A HA 0.439 4.760 4.320 0.001 0.000 0.209 74 A C 1.218 178.878 177.584 0.127 0.000 1.161 74 A CA 0.775 52.862 52.037 0.083 0.000 0.782 74 A CB -0.569 18.461 19.000 0.051 0.000 0.816 74 A HN 0.544 nan 8.150 nan 0.000 0.477 75 G N -1.553 107.319 108.800 0.119 0.000 2.566 75 G HA2 0.122 4.083 3.960 0.001 0.000 0.599 75 G HA3 0.122 4.083 3.960 0.001 0.000 0.599 75 G C -0.633 174.344 174.900 0.128 0.000 1.292 75 G CA -0.390 44.794 45.100 0.140 0.000 0.922 75 G HN 0.989 nan 8.290 nan 0.000 0.514 76 L N 1.580 122.890 121.223 0.146 0.000 2.456 76 L HA 0.609 4.949 4.340 0.001 0.000 0.277 76 L C 2.065 179.034 176.870 0.164 0.000 1.124 76 L CA 1.437 56.354 54.840 0.128 0.000 0.880 76 L CB 0.335 42.449 42.059 0.091 0.000 1.192 76 L HN 1.812 nan 8.230 nan 0.000 0.463 77 A N 3.724 126.605 122.820 0.102 0.000 1.896 77 A HA -0.276 4.045 4.320 0.001 0.000 0.220 77 A C 1.849 179.488 177.584 0.091 0.000 1.206 77 A CA 2.209 54.296 52.037 0.083 0.000 0.647 77 A CB -0.747 18.282 19.000 0.049 0.000 0.828 77 A HN 0.851 nan 8.150 nan 0.000 0.455 78 D N -1.853 118.602 120.400 0.092 0.000 2.149 78 D HA -0.125 4.515 4.640 0.001 0.000 0.198 78 D C 1.560 177.922 176.300 0.103 0.000 0.990 78 D CA 1.604 55.655 54.000 0.084 0.000 0.839 78 D CB -0.238 40.602 40.800 0.066 0.000 0.948 78 D HN 0.539 nan 8.370 nan 0.000 0.460 79 F N -0.077 119.863 119.950 -0.016 0.000 2.335 79 F HA 0.009 4.537 4.527 0.001 0.000 0.296 79 F C 2.269 178.074 175.800 0.010 0.000 1.091 79 F CA 0.975 58.945 58.000 -0.050 0.000 1.399 79 F CB -0.473 38.471 39.000 -0.094 0.000 1.067 79 F HN -0.200 nan 8.300 nan 0.000 0.520 80 T N 0.851 115.382 114.554 -0.038 0.000 2.701 80 T HA -0.166 4.185 4.350 0.001 0.000 0.263 80 T C 2.259 176.930 174.700 -0.048 0.000 1.040 80 T CA 1.657 63.707 62.100 -0.084 0.000 1.147 80 T CB -0.292 68.636 68.868 0.099 0.000 0.865 80 T HN 0.262 nan 8.240 nan 0.000 0.426 81 R N 0.340 120.876 120.500 0.060 0.000 2.073 81 R HA -0.037 4.303 4.340 0.001 0.000 0.234 81 R C 2.481 178.849 176.300 0.114 0.000 1.134 81 R CA 1.560 57.766 56.100 0.177 0.000 0.952 81 R CB -0.531 29.872 30.300 0.171 0.000 0.850 81 R HN 0.389 nan 8.270 nan 0.000 0.433 82 A N -0.143 122.671 122.820 -0.010 0.000 2.015 82 A HA -0.077 4.243 4.320 0.001 0.000 0.219 82 A C 2.149 179.649 177.584 -0.141 0.000 1.163 82 A CA 1.600 53.598 52.037 -0.064 0.000 0.646 82 A CB -0.242 18.721 19.000 -0.062 0.000 0.806 82 A HN 0.398 nan 8.150 nan 0.000 0.448 83 S N -0.223 115.323 115.700 -0.257 0.000 2.371 83 S HA 0.057 4.527 4.470 0.001 0.000 0.224 83 S C 2.357 176.854 174.600 -0.172 0.000 1.029 83 S CA 0.945 59.020 58.200 -0.207 0.000 0.978 83 S CB -0.420 62.552 63.200 -0.381 0.000 0.833 83 S HN 0.779 nan 8.310 nan 0.000 0.466 84 A N 1.729 124.449 122.820 -0.167 0.000 1.859 84 A HA -0.219 4.101 4.320 0.001 0.000 0.217 84 A C 2.027 179.385 177.584 -0.378 0.000 1.198 84 A CA 1.839 53.721 52.037 -0.259 0.000 0.629 84 A CB -0.822 17.993 19.000 -0.307 0.000 0.830 84 A HN 0.544 nan 8.150 nan 0.000 0.446 85 E N -0.800 119.147 120.200 -0.421 0.000 2.097 85 E HA -0.234 4.116 4.350 0.001 0.000 0.196 85 E C 1.932 178.253 176.600 -0.465 0.000 1.000 85 E CA 1.526 57.452 56.400 -0.790 0.000 0.804 85 E CB -0.200 29.127 29.700 -0.621 0.000 0.740 85 E HN 0.505 nan 8.360 nan 0.000 0.454 86 L N 0.167 121.239 121.223 -0.251 0.000 2.141 86 L HA -0.092 4.248 4.340 0.001 0.000 0.209 86 L C 2.048 178.821 176.870 -0.160 0.000 1.094 86 L CA 1.961 56.724 54.840 -0.128 0.000 0.763 86 L CB -0.256 41.808 42.059 0.008 0.000 0.908 86 L HN 0.097 nan 8.230 nan 0.000 0.437 87 A N -1.141 121.553 122.820 -0.211 0.000 1.861 87 A HA 0.019 4.340 4.320 0.001 0.000 0.212 87 A C 1.987 179.417 177.584 -0.256 0.000 1.199 87 A CA 1.131 53.038 52.037 -0.218 0.000 0.613 87 A CB -0.699 18.170 19.000 -0.219 0.000 0.846 87 A HN 0.335 nan 8.150 nan 0.000 0.446 88 L N -0.840 120.201 121.223 -0.304 0.000 2.093 88 L HA 0.207 4.547 4.340 0.001 0.000 0.208 88 L C 1.385 178.085 176.870 -0.284 0.000 1.085 88 L CA 1.390 56.051 54.840 -0.298 0.000 0.755 88 L CB -1.566 40.305 42.059 -0.314 0.000 0.904 88 L HN 0.748 nan 8.230 nan 0.000 0.435 89 G N -0.636 107.959 108.800 -0.342 0.000 2.719 89 G HA2 -0.194 3.767 3.960 0.001 0.000 0.686 89 G HA3 -0.194 3.767 3.960 0.001 0.000 0.686 89 G C 0.679 175.349 174.900 -0.383 0.000 1.201 89 G CA 0.067 44.997 45.100 -0.283 0.000 0.768 89 G HN 0.417 nan 8.290 nan 0.000 0.629 90 E N 0.354 120.359 120.200 -0.325 0.000 2.153 90 E HA -0.238 4.112 4.350 0.001 0.000 0.194 90 E C 1.898 178.449 176.600 -0.082 0.000 0.988 90 E CA 1.873 58.105 56.400 -0.281 0.000 0.811 90 E CB -0.250 29.364 29.700 -0.142 0.000 0.746 90 E HN 0.786 nan 8.360 nan 0.000 0.466 91 N N 0.840 119.504 118.700 -0.061 0.000 2.354 91 N HA -0.132 4.608 4.740 0.001 0.000 0.179 91 N C 0.689 176.212 175.510 0.020 0.000 1.021 91 N CA 0.574 53.623 53.050 -0.003 0.000 0.887 91 N CB -0.005 38.473 38.487 -0.015 0.000 0.974 91 N HN 0.086 nan 8.380 nan 0.000 0.437 92 S N 0.296 115.991 115.700 -0.008 0.000 2.715 92 S HA -0.185 4.285 4.470 0.001 0.000 0.318 92 S C 1.243 175.886 174.600 0.073 0.000 1.242 92 S CA -0.196 58.008 58.200 0.007 0.000 1.044 92 S CB 0.301 63.484 63.200 -0.027 0.000 0.760 92 S HN 0.469 nan 8.310 nan 0.000 0.501 93 E N 4.745 124.965 120.200 0.034 0.000 2.072 93 E HA -0.127 4.223 4.350 0.001 0.000 0.191 93 E C 2.142 178.778 176.600 0.059 0.000 0.985 93 E CA 1.416 57.839 56.400 0.038 0.000 0.801 93 E CB -0.692 29.014 29.700 0.011 0.000 0.750 93 E HN 0.827 nan 8.360 nan 0.000 0.452 94 A N 0.987 123.841 122.820 0.057 0.000 1.873 94 A HA -0.219 4.102 4.320 0.001 0.000 0.218 94 A C 2.185 179.875 177.584 0.176 0.000 1.193 94 A CA 1.749 53.837 52.037 0.085 0.000 0.629 94 A CB -1.164 17.863 19.000 0.044 0.000 0.826 94 A HN 0.451 nan 8.150 nan 0.000 0.447 95 F N 0.414 120.348 119.950 -0.026 0.000 2.051 95 F HA -0.133 4.395 4.527 0.001 0.000 0.296 95 F C 2.174 178.038 175.800 0.107 0.000 1.122 95 F CA 2.357 60.340 58.000 -0.027 0.000 1.201 95 F CB -0.281 38.592 39.000 -0.211 0.000 0.978 95 F HN 0.061 nan 8.300 nan 0.000 0.472 96 K N 0.704 121.169 120.400 0.108 0.000 2.059 96 K HA -0.206 4.114 4.320 0.001 0.000 0.212 96 K C 2.347 178.913 176.600 -0.056 0.000 1.050 96 K CA 1.939 58.232 56.287 0.010 0.000 0.927 96 K CB -0.945 31.600 32.500 0.074 0.000 0.714 96 K HN 0.455 nan 8.250 nan 0.000 0.447 97 S N -1.360 114.331 115.700 -0.015 0.000 2.522 97 S HA 0.080 4.550 4.470 0.001 0.000 0.227 97 S C 1.345 175.912 174.600 -0.054 0.000 0.986 97 S CA 0.548 58.732 58.200 -0.027 0.000 0.929 97 S CB -0.169 63.029 63.200 -0.002 0.000 0.769 97 S HN 0.430 nan 8.310 nan 0.000 0.529 98 G N 1.905 110.674 108.800 -0.052 0.000 2.221 98 G HA2 -0.302 3.658 3.960 0.001 0.000 0.265 98 G HA3 -0.302 3.658 3.960 0.001 0.000 0.265 98 G C 0.454 175.254 174.900 -0.167 0.000 1.041 98 G CA 0.254 45.253 45.100 -0.168 0.000 0.807 98 G HN 0.607 nan 8.290 nan 0.000 0.502 99 R N -0.721 119.775 120.500 -0.007 0.000 2.346 99 R HA 0.339 4.679 4.340 0.001 0.000 0.225 99 R C 0.626 176.947 176.300 0.034 0.000 0.987 99 R CA 0.566 56.663 56.100 -0.005 0.000 1.106 99 R CB -0.103 30.217 30.300 0.034 0.000 1.090 99 R HN 0.769 nan 8.270 nan 0.000 0.502 100 Y N -3.500 116.751 120.300 -0.082 0.000 2.570 100 Y HA 0.700 5.250 4.550 0.001 0.000 0.345 100 Y C -0.876 174.960 175.900 -0.106 0.000 1.014 100 Y CA -1.909 56.137 58.100 -0.091 0.000 1.063 100 Y CB 1.372 39.794 38.460 -0.063 0.000 1.272 100 Y HN -0.259 nan 8.280 nan 0.000 0.477 101 V N 2.179 122.048 119.914 -0.075 0.000 2.623 101 V HA 0.648 4.769 4.120 0.001 0.000 0.304 101 V C -1.353 174.719 176.094 -0.036 0.000 1.054 101 V CA -0.107 62.102 62.300 -0.152 0.000 0.882 101 V CB 1.816 33.530 31.823 -0.183 0.000 1.002 101 V HN 1.047 nan 8.190 nan 0.000 0.424 102 T N 5.924 120.508 114.554 0.049 0.000 2.824 102 T HA 0.672 5.022 4.350 0.001 0.000 0.282 102 T C -0.950 173.792 174.700 0.070 0.000 0.993 102 T CA -0.356 61.788 62.100 0.073 0.000 0.967 102 T CB 1.628 70.595 68.868 0.164 0.000 0.960 102 T HN 0.577 nan 8.240 nan 0.000 0.441 103 V N 3.305 123.286 119.914 0.112 0.000 2.656 103 V HA 0.399 4.520 4.120 0.001 0.000 0.307 103 V C -0.058 176.181 176.094 0.242 0.000 1.051 103 V CA -0.903 61.495 62.300 0.163 0.000 0.893 103 V CB 2.094 34.016 31.823 0.165 0.000 0.999 103 V HN 0.896 nan 8.190 nan 0.000 0.426 104 Q N 2.242 122.208 119.800 0.277 0.000 2.330 104 Q HA 0.460 4.801 4.340 0.001 0.000 0.279 104 Q C 0.116 176.297 176.000 0.302 0.000 1.024 104 Q CA 0.595 56.625 55.803 0.379 0.000 0.900 104 Q CB 0.985 29.905 28.738 0.303 0.000 1.221 104 Q HN 0.936 nan 8.270 nan 0.000 0.396 105 G N 2.872 111.845 108.800 0.289 0.000 2.569 105 G HA2 0.474 4.435 3.960 0.001 0.000 0.300 105 G HA3 0.474 4.435 3.960 0.001 0.000 0.300 105 G C -0.660 174.290 174.900 0.084 0.000 1.269 105 G CA -0.901 44.331 45.100 0.219 0.000 0.959 105 G HN 0.747 nan 8.290 nan 0.000 0.478 106 I N 2.252 122.800 120.570 -0.037 0.000 2.382 106 I HA 0.154 4.324 4.170 0.001 0.000 0.297 106 I C 1.007 177.117 176.117 -0.012 0.000 1.172 106 I CA 0.463 61.689 61.300 -0.124 0.000 1.825 106 I CB -0.904 36.931 38.000 -0.275 0.000 1.509 106 I HN 0.584 nan 8.210 nan 0.000 0.842 107 S N 2.858 118.582 115.700 0.041 0.000 3.633 107 S HA -0.186 4.284 4.470 0.001 0.000 0.637 107 S C 1.450 176.112 174.600 0.103 0.000 2.289 107 S CA 0.491 58.736 58.200 0.074 0.000 2.476 107 S CB -1.029 62.192 63.200 0.036 0.000 0.330 107 S HN 0.797 nan 8.310 nan 0.000 1.787 108 G N 0.076 108.924 108.800 0.081 0.000 2.433 108 G HA2 -0.121 3.839 3.960 0.001 0.000 0.216 108 G HA3 -0.121 3.839 3.960 0.001 0.000 0.216 108 G C 1.441 176.422 174.900 0.135 0.000 1.186 108 G CA 1.833 46.984 45.100 0.084 0.000 0.779 108 G HN 0.934 nan 8.290 nan 0.000 0.543 109 T N 1.137 115.785 114.554 0.157 0.000 2.699 109 T HA -0.103 4.247 4.350 0.001 0.000 0.268 109 T C 2.462 177.216 174.700 0.090 0.000 1.036 109 T CA 1.617 63.820 62.100 0.172 0.000 1.147 109 T CB -0.707 68.266 68.868 0.174 0.000 0.862 109 T HN 0.373 nan 8.240 nan 0.000 0.446 110 G N 1.058 109.902 108.800 0.074 0.000 2.421 110 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 110 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 110 G C 1.899 176.856 174.900 0.095 0.000 1.171 110 G CA 1.098 46.235 45.100 0.062 0.000 0.775 110 G HN 0.516 nan 8.290 nan 0.000 0.543 111 S N 0.351 116.130 115.700 0.132 0.000 2.356 111 S HA -0.075 4.395 4.470 0.001 0.000 0.223 111 S C 2.206 176.862 174.600 0.094 0.000 1.032 111 S CA 0.840 59.146 58.200 0.178 0.000 1.005 111 S CB -0.325 63.042 63.200 0.278 0.000 0.867 111 S HN 0.156 nan 8.310 nan 0.000 0.449 112 L N 1.836 123.141 121.223 0.137 0.000 2.012 112 L HA -0.065 4.276 4.340 0.001 0.000 0.210 112 L C 2.444 179.259 176.870 -0.093 0.000 1.073 112 L CA 1.738 56.639 54.840 0.101 0.000 0.748 112 L CB -0.836 41.274 42.059 0.084 0.000 0.891 112 L HN 0.158 nan 8.230 nan 0.000 0.431 113 R N -1.035 119.405 120.500 -0.101 0.000 2.073 113 R HA -0.074 4.267 4.340 0.001 0.000 0.229 113 R C 2.130 178.365 176.300 -0.108 0.000 1.120 113 R CA 1.608 57.628 56.100 -0.134 0.000 0.967 113 R CB -0.876 29.377 30.300 -0.079 0.000 0.862 113 R HN 0.208 nan 8.270 nan 0.000 0.436 114 V N 0.274 120.117 119.914 -0.119 0.000 2.332 114 V HA -0.175 3.945 4.120 0.001 0.000 0.248 114 V C 2.224 178.108 176.094 -0.349 0.000 1.055 114 V CA 2.162 64.360 62.300 -0.170 0.000 1.038 114 V CB -1.061 30.697 31.823 -0.109 0.000 0.651 114 V HN 0.652 nan 8.190 nan 0.000 0.450 115 G N -0.707 107.641 108.800 -0.753 0.000 2.404 115 G HA2 -0.167 3.794 3.960 0.001 0.000 0.215 115 G HA3 -0.167 3.794 3.960 0.001 0.000 0.215 115 G C 1.795 176.758 174.900 0.105 0.000 1.174 115 G CA 0.968 45.598 45.100 -0.783 0.000 0.780 115 G HN 0.602 nan 8.290 nan 0.000 0.537 116 A N 1.436 124.327 122.820 0.119 0.000 1.883 116 A HA -0.153 4.167 4.320 0.001 0.000 0.217 116 A C 2.276 179.953 177.584 0.156 0.000 1.186 116 A CA 2.184 54.328 52.037 0.178 0.000 0.624 116 A CB -0.585 18.287 19.000 -0.213 0.000 0.822 116 A HN 0.365 nan 8.150 nan 0.000 0.444 117 N N -1.221 117.525 118.700 0.078 0.000 2.120 117 N HA -0.105 4.635 4.740 0.001 0.000 0.188 117 N C 1.345 176.942 175.510 0.144 0.000 1.024 117 N CA 1.424 54.522 53.050 0.079 0.000 0.852 117 N CB -0.543 37.972 38.487 0.047 0.000 1.003 117 N HN 0.516 nan 8.380 nan 0.000 0.424 118 F N 1.401 121.401 119.950 0.084 0.000 2.102 118 F HA -0.034 4.494 4.527 0.000 0.000 0.298 118 F C 1.897 177.884 175.800 0.312 0.000 1.105 118 F CA 1.160 59.307 58.000 0.245 0.000 1.239 118 F CB -0.390 38.754 39.000 0.241 0.000 0.991 118 F HN -0.039 nan 8.300 nan 0.000 0.474 119 L N -0.067 121.295 121.223 0.230 0.000 2.017 119 L HA -0.245 4.096 4.340 0.001 0.000 0.208 119 L C 2.675 179.618 176.870 0.122 0.000 1.073 119 L CA 1.603 56.564 54.840 0.202 0.000 0.745 119 L CB -1.047 41.188 42.059 0.293 0.000 0.894 119 L HN 0.259 nan 8.230 nan 0.000 0.432 120 Q N 0.883 120.739 119.800 0.092 0.000 2.096 120 Q HA -0.296 4.045 4.340 0.001 0.000 0.208 120 Q C 2.295 178.229 176.000 -0.111 0.000 0.993 120 Q CA 2.147 57.966 55.803 0.028 0.000 0.862 120 Q CB -0.144 28.605 28.738 0.019 0.000 0.915 120 Q HN 0.427 nan 8.270 nan 0.000 0.416 121 R N -1.581 118.769 120.500 -0.250 0.000 2.093 121 R HA -0.055 4.285 4.340 0.001 0.000 0.224 121 R C 1.547 177.318 176.300 -0.881 0.000 1.101 121 R CA 1.245 56.984 56.100 -0.601 0.000 0.979 121 R CB 0.053 29.862 30.300 -0.818 0.000 0.877 121 R HN 0.207 nan 8.270 nan 0.000 0.441 122 F N -1.631 118.142 119.950 -0.296 0.000 2.724 122 F HA 0.223 4.750 4.527 0.000 0.000 0.306 122 F C 0.121 175.824 175.800 -0.162 0.000 1.100 122 F CA -0.607 57.209 58.000 -0.308 0.000 1.255 122 F CB 0.333 38.973 39.000 -0.601 0.000 1.072 122 F HN -0.136 nan 8.300 nan 0.000 0.589 123 F N 3.783 123.685 119.950 -0.080 0.000 2.619 123 F HA 0.188 4.716 4.527 0.000 0.000 0.350 123 F C 1.644 177.336 175.800 -0.181 0.000 1.259 123 F CA -1.044 56.939 58.000 -0.029 0.000 1.204 123 F CB -0.138 38.931 39.000 0.115 0.000 1.556 123 F HN 0.006 nan 8.300 nan 0.000 0.650 124 K N 1.389 121.347 120.400 -0.736 0.000 2.442 124 K HA -0.134 4.187 4.320 0.001 0.000 0.198 124 K C 1.011 177.089 176.600 -0.871 0.000 1.042 124 K CA 1.254 57.082 56.287 -0.765 0.000 0.958 124 K CB -0.398 31.678 32.500 -0.707 0.000 0.766 124 K HN 0.390 nan 8.250 nan 0.000 0.474 125 F N 1.163 120.721 119.950 -0.653 0.000 2.456 125 F HA 0.128 4.655 4.527 0.001 0.000 0.298 125 F C 1.266 176.964 175.800 -0.171 0.000 1.104 125 F CA 0.020 57.735 58.000 -0.475 0.000 1.435 125 F CB 0.083 38.673 39.000 -0.683 0.000 1.078 125 F HN 0.092 nan 8.300 nan 0.000 0.546 134 Y N 4.856 125.113 120.300 -0.071 0.000 2.350 134 Y HA 0.708 5.259 4.550 0.001 0.000 0.340 134 Y C 0.351 176.253 175.900 0.003 0.000 1.006 134 Y CA -0.269 57.861 58.100 0.049 0.000 1.166 134 Y CB 1.327 39.907 38.460 0.200 0.000 1.168 134 Y HN 0.499 nan 8.280 nan 0.000 0.502 135 L N 6.384 127.574 121.223 -0.056 0.000 2.330 135 L HA 0.586 4.926 4.340 0.001 0.000 0.271 135 L C -2.395 174.140 176.870 -0.560 0.000 1.013 135 L CA -2.534 52.179 54.840 -0.212 0.000 0.816 135 L CB 1.660 43.639 42.059 -0.133 0.000 1.287 135 L HN 0.370 nan 8.230 nan 0.000 0.435 136 P HA 0.142 nan 4.420 nan 0.000 0.275 136 P C -1.309 175.757 177.300 -0.389 0.000 1.228 136 P CA -0.370 62.098 63.100 -1.053 0.000 0.786 136 P CB 0.525 31.716 31.700 -0.847 0.000 0.927 137 K N 3.941 124.237 120.400 -0.173 0.000 2.264 137 K HA 0.359 4.679 4.320 0.001 0.000 0.277 137 K C -2.064 174.600 176.600 0.107 0.000 1.067 137 K CA -1.575 54.710 56.287 -0.004 0.000 0.900 137 K CB 0.942 33.471 32.500 0.048 0.000 1.124 137 K HN 0.435 nan 8.250 nan 0.000 0.469 138 P HA 0.299 nan 4.420 nan 0.000 0.289 138 P C -0.723 176.557 177.300 -0.034 0.000 1.300 138 P CA -0.624 62.477 63.100 0.002 0.000 0.828 138 P CB 1.811 33.499 31.700 -0.019 0.000 1.235 139 S N -1.786 113.902 115.700 -0.020 0.000 2.720 139 S HA 0.468 4.938 4.470 0.001 0.000 0.287 139 S C -1.692 172.974 174.600 0.110 0.000 1.168 139 S CA -0.602 57.637 58.200 0.065 0.000 0.832 139 S CB 0.207 63.541 63.200 0.223 0.000 1.166 139 S HN 0.461 nan 8.310 nan 0.000 0.493 140 W N 2.665 123.963 121.300 -0.004 0.000 2.322 140 W HA 0.365 5.025 4.660 0.000 0.000 0.328 140 W C 1.286 177.728 176.519 -0.128 0.000 1.395 140 W CA -0.064 57.187 57.345 -0.156 0.000 1.267 140 W CB -0.307 28.983 29.460 -0.284 0.000 1.259 140 W HN 0.822 nan 8.180 nan 0.000 0.560 141 G N 4.199 112.888 108.800 -0.185 0.000 2.547 141 G HA2 -0.450 3.510 3.960 0.001 0.000 0.221 141 G HA3 -0.450 3.510 3.960 0.001 0.000 0.221 141 G C 1.437 176.053 174.900 -0.473 0.000 1.140 141 G CA 1.373 46.311 45.100 -0.271 0.000 0.760 141 G HN 0.600 nan 8.290 nan 0.000 0.583 142 N N 0.263 118.346 118.700 -1.029 0.000 2.443 142 N HA -0.058 4.682 4.740 0.001 0.000 0.184 142 N C 1.762 176.845 175.510 -0.711 0.000 1.037 142 N CA 0.781 53.173 53.050 -1.095 0.000 0.896 142 N CB -0.406 36.953 38.487 -1.880 0.000 0.959 142 N HN 0.645 nan 8.380 nan 0.000 0.442 143 H N -1.716 117.149 119.070 -0.341 0.000 2.421 143 H HA -0.029 4.527 4.556 0.000 0.000 0.298 143 H C 1.709 177.085 175.328 0.081 0.000 1.087 143 H CA 1.636 57.688 56.048 0.008 0.000 1.330 143 H CB 0.147 30.033 29.762 0.206 0.000 1.388 143 H HN 0.167 nan 8.280 nan 0.000 0.526 144 T N 1.404 116.004 114.554 0.077 0.000 2.614 144 T HA -0.114 4.237 4.350 0.001 0.000 0.263 144 T C -0.605 174.122 174.700 0.046 0.000 1.055 144 T CA 1.657 63.800 62.100 0.071 0.000 1.162 144 T CB -0.931 67.938 68.868 0.002 0.000 0.863 144 T HN 0.384 nan 8.240 nan 0.000 0.414 145 P HA 0.008 nan 4.420 nan 0.000 0.217 145 P C 1.627 178.872 177.300 -0.091 0.000 1.150 145 P CA 1.065 64.121 63.100 -0.073 0.000 0.832 145 P CB -0.318 31.310 31.700 -0.120 0.000 0.787 146 I N -1.728 118.748 120.570 -0.156 0.000 2.163 146 I HA -0.265 3.905 4.170 0.001 0.000 0.243 146 I C 2.415 178.364 176.117 -0.281 0.000 1.085 146 I CA 1.768 62.915 61.300 -0.255 0.000 1.347 146 I CB -0.822 36.941 38.000 -0.395 0.000 1.044 146 I HN -0.160 nan 8.210 nan 0.000 0.408 147 F N 0.471 120.411 119.950 -0.017 0.000 2.163 147 F HA -0.068 4.459 4.527 0.001 0.000 0.297 147 F C 2.754 178.550 175.800 -0.006 0.000 1.094 147 F CA 1.137 59.135 58.000 -0.004 0.000 1.290 147 F CB -0.571 38.422 39.000 -0.011 0.000 1.017 147 F HN -0.123 nan 8.300 nan 0.000 0.483 148 R N 0.571 121.159 120.500 0.147 0.000 2.070 148 R HA -0.166 4.174 4.340 0.001 0.000 0.233 148 R C 1.705 178.026 176.300 0.036 0.000 1.137 148 R CA 2.041 58.185 56.100 0.073 0.000 0.945 148 R CB -0.487 29.837 30.300 0.040 0.000 0.845 148 R HN 0.162 nan 8.270 nan 0.000 0.430 149 D N -0.000 120.401 120.400 0.002 0.000 2.218 149 D HA -0.110 4.530 4.640 0.001 0.000 0.204 149 D C 1.526 177.823 176.300 -0.005 0.000 0.976 149 D CA 1.249 55.242 54.000 -0.012 0.000 0.853 149 D CB -0.115 40.666 40.800 -0.033 0.000 0.939 149 D HN 0.333 nan 8.370 nan 0.000 0.481 150 A N -0.383 122.437 122.820 -0.001 0.000 2.014 150 A HA 0.317 4.637 4.320 0.001 0.000 0.218 150 A C 1.857 179.463 177.584 0.036 0.000 1.163 150 A CA 1.589 53.633 52.037 0.012 0.000 0.652 150 A CB -0.083 18.924 19.000 0.011 0.000 0.808 150 A HN 0.306 nan 8.150 nan 0.000 0.449 151 G N -2.220 106.611 108.800 0.053 0.000 2.164 151 G HA2 -0.099 3.861 3.960 0.001 0.000 0.154 151 G HA3 -0.099 3.861 3.960 0.001 0.000 0.154 151 G C 0.014 174.956 174.900 0.071 0.000 1.014 151 G CA 0.046 45.175 45.100 0.048 0.000 0.683 151 G HN 0.364 nan 8.290 nan 0.000 0.500 155 L N 2.185 123.357 121.223 -0.086 0.000 2.317 155 L HA 0.534 4.874 4.340 0.001 0.000 0.281 155 L C 0.108 176.837 176.870 -0.234 0.000 1.024 155 L CA -0.194 54.557 54.840 -0.148 0.000 0.810 155 L CB 1.478 43.491 42.059 -0.076 0.000 1.240 155 L HN 0.597 nan 8.230 nan 0.000 0.427 156 Q N 1.469 121.033 119.800 -0.393 0.000 2.633 156 Q HA 0.879 5.220 4.340 0.001 0.000 0.292 156 Q C -1.066 174.741 176.000 -0.321 0.000 1.089 156 Q CA -0.799 54.675 55.803 -0.547 0.000 0.811 156 Q CB 2.691 30.644 28.738 -1.308 0.000 1.472 156 Q HN 0.686 nan 8.270 nan 0.000 0.464 157 A N 0.436 123.177 122.820 -0.131 0.000 2.539 157 A HA 0.767 5.087 4.320 0.001 0.000 0.296 157 A C -1.934 175.834 177.584 0.307 0.000 1.073 157 A CA -0.614 51.454 52.037 0.051 0.000 0.700 157 A CB 1.354 20.354 19.000 0.000 0.000 1.296 157 A HN 0.640 nan 8.150 nan 0.000 0.405 158 Y N -0.488 119.926 120.300 0.190 0.000 2.442 158 Y HA 0.782 5.333 4.550 0.000 0.000 0.344 158 Y C -0.128 175.853 175.900 0.134 0.000 0.976 158 Y CA -1.194 57.004 58.100 0.162 0.000 1.040 158 Y CB 1.092 39.640 38.460 0.146 0.000 1.228 158 Y HN 0.710 nan 8.280 nan 0.000 0.451 159 R N 2.274 122.948 120.500 0.291 0.000 2.623 159 R HA 0.094 4.435 4.340 0.001 0.000 0.271 159 R C -0.824 175.663 176.300 0.312 0.000 1.043 159 R CA 0.460 56.687 56.100 0.212 0.000 1.083 159 R CB 0.353 30.731 30.300 0.130 0.000 0.974 159 R HN 0.953 nan 8.270 nan 0.000 0.436 160 Y N 1.717 122.063 120.300 0.076 0.000 2.965 160 Y HA 0.133 4.684 4.550 0.001 0.000 0.242 160 Y C -0.763 175.179 175.900 0.070 0.000 1.078 160 Y CA -0.108 58.026 58.100 0.056 0.000 1.288 160 Y CB 0.321 38.734 38.460 -0.078 0.000 1.459 160 Y HN 0.544 nan 8.280 nan 0.000 0.438 161 Y N 2.221 122.592 120.300 0.118 0.000 2.323 161 Y HA 0.426 4.977 4.550 0.001 0.000 0.331 161 Y C -1.038 174.887 175.900 0.042 0.000 1.092 161 Y CA -1.057 57.073 58.100 0.050 0.000 1.150 161 Y CB 1.159 39.722 38.460 0.171 0.000 1.200 161 Y HN 0.172 nan 8.280 nan 0.000 0.472 162 D N 7.867 127.947 120.400 -0.533 0.000 2.461 162 D HA 0.338 4.978 4.640 0.001 0.000 0.240 162 D C -2.007 173.923 176.300 -0.617 0.000 1.094 162 D CA -2.323 51.446 54.000 -0.385 0.000 0.868 162 D CB 1.605 42.255 40.800 -0.251 0.000 1.062 162 D HN 0.262 nan 8.370 nan 0.000 0.530 163 P HA -0.151 nan 4.420 nan 0.000 0.217 163 P C 1.021 178.233 177.300 -0.147 0.000 1.151 163 P CA 0.927 63.962 63.100 -0.108 0.000 0.828 163 P CB 0.465 32.224 31.700 0.098 0.000 0.788 164 K N -0.731 119.590 120.400 -0.131 0.000 2.032 164 K HA -0.101 4.219 4.320 0.001 0.000 0.209 164 K C 2.252 178.769 176.600 -0.138 0.000 1.048 164 K CA 1.964 58.183 56.287 -0.113 0.000 0.927 164 K CB -0.755 31.693 32.500 -0.087 0.000 0.712 164 K HN 0.066 nan 8.250 nan 0.000 0.441 165 T N -0.797 113.654 114.554 -0.172 0.000 3.107 165 T HA 0.031 4.382 4.350 0.001 0.000 0.249 165 T C -0.041 174.547 174.700 -0.187 0.000 1.096 165 T CA 0.110 62.113 62.100 -0.162 0.000 1.012 165 T CB -0.433 68.349 68.868 -0.144 0.000 0.977 165 T HN 0.354 nan 8.240 nan 0.000 0.527 166 C N 3.334 122.474 119.300 -0.266 0.000 4.167 166 C HA -0.081 4.379 4.460 0.001 0.000 0.302 166 C C 0.775 175.664 174.990 -0.167 0.000 1.384 166 C CA 0.407 59.303 59.018 -0.203 0.000 2.041 166 C CB -3.057 24.639 27.740 -0.073 0.000 1.303 166 C HN 0.831 nan 8.230 nan 0.000 0.718 167 S N -1.751 113.696 115.700 -0.422 0.000 2.661 167 S HA 0.723 5.193 4.470 0.001 0.000 0.268 167 S C -0.878 173.520 174.600 -0.338 0.000 1.162 167 S CA -1.028 57.033 58.200 -0.231 0.000 0.817 167 S CB 1.000 64.120 63.200 -0.133 0.000 1.141 167 S HN 1.274 nan 8.310 nan 0.000 0.477 168 L N 2.103 123.186 121.223 -0.234 0.000 2.418 168 L HA 0.479 4.819 4.340 0.001 0.000 0.274 168 L C -0.189 176.548 176.870 -0.221 0.000 1.135 168 L CA 0.439 55.076 54.840 -0.338 0.000 0.870 168 L CB 0.044 41.867 42.059 -0.392 0.000 1.154 168 L HN 0.805 nan 8.230 nan 0.000 0.462 169 D N 4.102 124.388 120.400 -0.189 0.000 2.517 169 D HA -0.022 4.619 4.640 0.001 0.000 0.220 169 D C 0.951 177.239 176.300 -0.020 0.000 1.158 169 D CA -0.097 53.854 54.000 -0.082 0.000 0.992 169 D CB -0.205 40.552 40.800 -0.071 0.000 1.058 169 D HN 0.539 nan 8.370 nan 0.000 0.516 170 F N 2.095 121.950 119.950 -0.158 0.000 2.065 170 F HA -0.249 4.278 4.527 0.000 0.000 0.298 170 F C 2.116 177.870 175.800 -0.077 0.000 1.112 170 F CA 1.715 59.638 58.000 -0.130 0.000 1.212 170 F CB -0.621 38.303 39.000 -0.128 0.000 0.975 170 F HN 0.267 nan 8.300 nan 0.000 0.476 171 T N -0.483 114.044 114.554 -0.044 0.000 2.665 171 T HA -0.191 4.159 4.350 0.001 0.000 0.268 171 T C 2.196 176.821 174.700 -0.124 0.000 1.035 171 T CA 1.552 63.591 62.100 -0.101 0.000 1.151 171 T CB -1.361 67.491 68.868 -0.026 0.000 0.862 171 T HN 0.450 nan 8.240 nan 0.000 0.438 172 G N 1.103 109.859 108.800 -0.073 0.000 2.418 172 G HA2 -0.025 3.935 3.960 0.001 0.000 0.217 172 G HA3 -0.025 3.935 3.960 0.001 0.000 0.217 172 G C 1.857 176.731 174.900 -0.043 0.000 1.158 172 G CA 0.910 45.987 45.100 -0.038 0.000 0.771 172 G HN 0.609 nan 8.290 nan 0.000 0.545 173 A N 0.584 123.358 122.820 -0.076 0.000 1.877 173 A HA 0.019 4.340 4.320 0.001 0.000 0.216 173 A C 2.461 179.917 177.584 -0.212 0.000 1.186 173 A CA 2.000 53.997 52.037 -0.066 0.000 0.620 173 A CB -0.335 18.608 19.000 -0.094 0.000 0.822 173 A HN 0.294 nan 8.150 nan 0.000 0.443 174 M N -0.380 118.997 119.600 -0.371 0.000 2.099 174 M HA -0.120 4.360 4.480 0.001 0.000 0.262 174 M C 1.977 178.148 176.300 -0.214 0.000 1.067 174 M CA 1.428 56.500 55.300 -0.380 0.000 1.124 174 M CB -1.528 30.760 32.600 -0.520 0.000 1.353 174 M HN 0.523 nan 8.290 nan 0.000 0.410 175 E N 0.494 120.598 120.200 -0.161 0.000 2.023 175 E HA -0.221 4.130 4.350 0.001 0.000 0.196 175 E C 1.696 178.251 176.600 -0.074 0.000 1.003 175 E CA 1.487 57.830 56.400 -0.094 0.000 0.809 175 E CB -0.145 29.520 29.700 -0.059 0.000 0.755 175 E HN 0.447 nan 8.360 nan 0.000 0.449 176 D N 0.719 121.090 120.400 -0.048 0.000 2.103 176 D HA -0.180 4.460 4.640 0.001 0.000 0.190 176 D C 2.054 178.301 176.300 -0.089 0.000 0.997 176 D CA 1.083 55.078 54.000 -0.007 0.000 0.833 176 D CB -0.419 40.436 40.800 0.091 0.000 0.961 176 D HN 0.181 nan 8.370 nan 0.000 0.447 177 I N 1.158 121.632 120.570 -0.161 0.000 2.264 177 I HA -0.261 3.909 4.170 0.001 0.000 0.248 177 I C 2.400 178.404 176.117 -0.188 0.000 1.111 177 I CA 1.283 62.438 61.300 -0.242 0.000 1.382 177 I CB -0.355 37.465 38.000 -0.300 0.000 1.060 177 I HN 0.002 nan 8.210 nan 0.000 0.418 178 S N 0.656 116.269 115.700 -0.146 0.000 2.447 178 S HA -0.123 4.348 4.470 0.001 0.000 0.233 178 S C 1.747 176.292 174.600 -0.091 0.000 1.006 178 S CA 0.758 58.893 58.200 -0.109 0.000 0.957 178 S CB -0.292 62.851 63.200 -0.095 0.000 0.773 178 S HN 0.479 nan 8.310 nan 0.000 0.507 179 K N 0.219 120.563 120.400 -0.094 0.000 2.361 179 K HA 0.354 4.674 4.320 0.001 0.000 0.194 179 K C 0.134 176.674 176.600 -0.099 0.000 1.032 179 K CA -0.158 56.088 56.287 -0.069 0.000 1.048 179 K CB 0.062 32.541 32.500 -0.035 0.000 0.842 179 K HN 0.403 nan 8.250 nan 0.000 0.526 180 I N 3.726 124.173 120.570 -0.205 0.000 2.710 180 I HA -0.036 4.134 4.170 0.001 0.000 0.286 180 I C -2.162 173.861 176.117 -0.157 0.000 1.181 180 I CA -1.890 59.206 61.300 -0.340 0.000 1.430 180 I CB 0.241 37.850 38.000 -0.652 0.000 1.367 180 I HN -0.165 nan 8.210 nan 0.000 0.577 181 P HA -0.010 nan 4.420 nan 0.000 0.265 181 P C -0.662 176.647 177.300 0.015 0.000 1.187 181 P CA -0.021 63.088 63.100 0.016 0.000 0.766 181 P CB 0.346 32.098 31.700 0.087 0.000 0.820 182 E N 2.364 122.574 120.200 0.017 0.000 2.442 182 E HA -0.082 4.268 4.350 0.001 0.000 0.262 182 E C 0.381 177.017 176.600 0.060 0.000 1.004 182 E CA 0.377 56.787 56.400 0.016 0.000 0.928 182 E CB 0.033 29.730 29.700 -0.005 0.000 0.937 182 E HN 0.350 nan 8.360 nan 0.000 0.446 183 K N -0.013 120.432 120.400 0.074 0.000 3.446 183 K HA -0.160 4.161 4.320 0.001 0.000 0.312 183 K C -0.205 176.630 176.600 0.393 0.000 1.329 183 K CA 0.406 56.795 56.287 0.171 0.000 0.935 183 K CB -1.219 31.288 32.500 0.012 0.000 1.281 183 K HN 0.393 nan 8.250 nan 0.000 0.457 184 S N 0.182 116.048 115.700 0.276 0.000 2.641 184 S HA 0.493 4.963 4.470 0.001 0.000 0.261 184 S C 0.580 175.336 174.600 0.260 0.000 1.257 184 S CA -0.388 58.005 58.200 0.321 0.000 0.983 184 S CB 0.858 64.206 63.200 0.246 0.000 0.990 184 S HN 0.235 nan 8.310 nan 0.000 0.572 185 I N 1.272 121.968 120.570 0.210 0.000 2.406 185 I HA 0.502 4.673 4.170 0.001 0.000 0.290 185 I C -0.719 175.479 176.117 0.135 0.000 0.999 185 I CA -0.333 61.009 61.300 0.071 0.000 1.124 185 I CB 1.348 39.318 38.000 -0.049 0.000 1.289 185 I HN 0.438 nan 8.210 nan 0.000 0.441 186 I N 7.016 127.642 120.570 0.093 0.000 2.436 186 I HA 0.451 4.621 4.170 0.001 0.000 0.289 186 I C -1.279 174.886 176.117 0.081 0.000 1.010 186 I CA -0.751 60.626 61.300 0.128 0.000 1.098 186 I CB 1.754 39.781 38.000 0.045 0.000 1.266 186 I HN 0.546 nan 8.210 nan 0.000 0.434 187 L N 8.173 129.443 121.223 0.078 0.000 2.289 187 L HA 0.615 4.955 4.340 0.001 0.000 0.285 187 L C -1.529 175.389 176.870 0.080 0.000 1.049 187 L CA -0.150 54.664 54.840 -0.042 0.000 0.804 187 L CB 0.991 42.879 42.059 -0.285 0.000 1.195 187 L HN 0.618 nan 8.230 nan 0.000 0.428 188 L N 4.649 125.848 121.223 -0.041 0.000 2.381 188 L HA 0.488 4.828 4.340 0.001 0.000 0.268 188 L C -0.639 176.350 176.870 0.198 0.000 0.997 188 L CA -0.693 54.192 54.840 0.075 0.000 0.818 188 L CB 1.898 43.775 42.059 -0.303 0.000 1.310 188 L HN 0.569 nan 8.230 nan 0.000 0.416 189 H N 1.641 120.850 119.070 0.233 0.000 2.562 189 H HA 0.196 4.752 4.556 0.001 0.000 0.314 189 H C 0.596 176.220 175.328 0.494 0.000 1.079 189 H CA -0.158 56.080 56.048 0.318 0.000 1.349 189 H CB 2.048 32.002 29.762 0.319 0.000 1.432 189 H HN 0.891 nan 8.280 nan 0.000 0.479 190 A N 3.795 126.958 122.820 0.572 0.000 1.917 190 A HA -0.133 4.188 4.320 0.001 0.000 0.219 190 A C 1.141 179.010 177.584 0.476 0.000 1.182 190 A CA 1.622 53.953 52.037 0.491 0.000 0.633 190 A CB -0.409 18.745 19.000 0.257 0.000 0.819 190 A HN 0.839 nan 8.150 nan 0.000 0.448 191 C N -6.553 113.029 119.300 0.470 0.000 3.303 191 C HA 0.689 5.149 4.460 0.001 0.000 0.340 191 C C 0.378 175.610 174.990 0.404 0.000 1.274 191 C CA -0.663 58.618 59.018 0.439 0.000 1.234 191 C CB 0.760 28.692 27.740 0.320 0.000 1.532 191 C HN 2.309 nan 8.230 nan 0.000 0.483 192 A N 1.639 124.652 122.820 0.323 0.000 2.475 192 A HA -0.085 4.235 4.320 0.001 0.000 0.295 192 A C 0.266 177.976 177.584 0.209 0.000 1.457 192 A CA 1.257 53.410 52.037 0.193 0.000 0.734 192 A CB -2.253 16.794 19.000 0.078 0.000 1.118 192 A HN 2.329 nan 8.150 nan 0.000 0.400 193 H N 0.918 120.087 119.070 0.164 0.000 3.064 193 H HA 0.171 4.727 4.556 0.001 0.000 0.329 193 H C 0.167 175.464 175.328 -0.052 0.000 1.020 193 H CA 1.381 57.442 56.048 0.021 0.000 1.402 193 H CB 0.465 30.176 29.762 -0.084 0.000 1.379 193 H HN 0.677 nan 8.280 nan 0.000 0.594 194 N N 6.425 124.791 118.700 -0.555 0.000 2.446 194 N HA 0.166 4.907 4.740 0.001 0.000 0.265 194 N C -2.256 172.811 175.510 -0.739 0.000 0.975 194 N CA -2.324 50.431 53.050 -0.493 0.000 0.928 194 N CB 1.676 40.035 38.487 -0.213 0.000 1.160 194 N HN 0.430 nan 8.380 nan 0.000 0.495 195 P HA 0.111 nan 4.420 nan 0.000 0.268 195 P C 0.704 177.549 177.300 -0.757 0.000 1.329 195 P CA 0.230 62.868 63.100 -0.770 0.000 0.899 195 P CB 0.222 31.393 31.700 -0.882 0.000 1.378 196 T N -4.048 110.197 114.554 -0.516 0.000 3.023 196 T HA 0.133 4.483 4.350 0.001 0.000 0.266 196 T C 1.656 176.385 174.700 0.049 0.000 1.093 196 T CA 1.195 63.070 62.100 -0.376 0.000 1.129 196 T CB -1.278 67.363 68.868 -0.378 0.000 0.899 196 T HN 0.171 nan 8.240 nan 0.000 0.491 197 G N 0.452 109.326 108.800 0.123 0.000 2.168 197 G HA2 -0.200 3.760 3.960 0.001 0.000 0.257 197 G HA3 -0.200 3.760 3.960 0.001 0.000 0.257 197 G C 0.034 175.058 174.900 0.207 0.000 0.997 197 G CA 0.186 45.389 45.100 0.172 0.000 0.708 197 G HN 0.798 nan 8.290 nan 0.000 0.520 198 V N 1.322 121.386 119.914 0.251 0.000 2.357 198 V HA 0.504 4.624 4.120 0.001 0.000 0.284 198 V C -0.510 175.707 176.094 0.205 0.000 1.018 198 V CA -0.900 61.524 62.300 0.207 0.000 0.841 198 V CB 1.684 33.639 31.823 0.220 0.000 0.991 198 V HN 0.259 nan 8.190 nan 0.000 0.437 199 D N 5.505 126.005 120.400 0.165 0.000 2.326 199 D HA 0.534 5.175 4.640 0.001 0.000 0.248 199 D C -2.479 173.800 176.300 -0.034 0.000 1.001 199 D CA -1.561 52.546 54.000 0.178 0.000 0.961 199 D CB 1.546 42.535 40.800 0.314 0.000 1.183 199 D HN 0.265 nan 8.370 nan 0.000 0.502 200 P HA 0.190 nan 4.420 nan 0.000 0.272 200 P C -0.044 177.089 177.300 -0.279 0.000 1.230 200 P CA -0.245 62.582 63.100 -0.455 0.000 0.788 200 P CB 0.833 31.985 31.700 -0.914 0.000 0.949 201 R N 0.993 121.337 120.500 -0.261 0.000 2.560 201 R HA 0.123 4.463 4.340 0.001 0.000 0.270 201 R C 1.709 177.987 176.300 -0.036 0.000 1.074 201 R CA -0.204 55.818 56.100 -0.130 0.000 1.140 201 R CB 0.304 30.493 30.300 -0.185 0.000 1.073 201 R HN 0.529 nan 8.270 nan 0.000 0.527 202 Q N 1.070 120.843 119.800 -0.045 0.000 2.133 202 Q HA -0.281 4.060 4.340 0.001 0.000 0.208 202 Q C 1.400 177.396 176.000 -0.008 0.000 0.991 202 Q CA 2.089 57.797 55.803 -0.158 0.000 0.867 202 Q CB 0.050 28.362 28.738 -0.709 0.000 0.911 202 Q HN 0.545 nan 8.270 nan 0.000 0.417 203 E N 0.844 120.997 120.200 -0.077 0.000 2.038 203 E HA -0.228 4.122 4.350 0.001 0.000 0.195 203 E C 1.961 178.569 176.600 0.013 0.000 1.000 203 E CA 1.384 57.763 56.400 -0.035 0.000 0.803 203 E CB -0.225 29.421 29.700 -0.091 0.000 0.750 203 E HN 0.351 nan 8.360 nan 0.000 0.448 204 Q N -0.531 119.188 119.800 -0.135 0.000 2.077 204 Q HA -0.203 4.137 4.340 0.001 0.000 0.206 204 Q C 2.104 178.220 176.000 0.192 0.000 0.989 204 Q CA 1.710 57.346 55.803 -0.278 0.000 0.853 204 Q CB -0.409 27.892 28.738 -0.728 0.000 0.907 204 Q HN 0.424 nan 8.270 nan 0.000 0.418 205 W N 1.112 122.554 121.300 0.237 0.000 2.335 205 W HA -0.204 4.456 4.660 0.001 0.000 0.311 205 W C 2.282 179.012 176.519 0.353 0.000 1.213 205 W CA 0.876 58.489 57.345 0.446 0.000 1.274 205 W CB 0.055 29.896 29.460 0.636 0.000 1.148 205 W HN 0.099 nan 8.180 nan 0.000 0.498 206 K N -0.198 120.481 120.400 0.466 0.000 2.103 206 K HA -0.233 4.087 4.320 0.001 0.000 0.207 206 K C 1.682 178.428 176.600 0.244 0.000 1.048 206 K CA 1.684 58.125 56.287 0.256 0.000 0.930 206 K CB -0.289 32.315 32.500 0.173 0.000 0.716 206 K HN -0.014 nan 8.250 nan 0.000 0.444 207 E N 0.946 121.309 120.200 0.271 0.000 2.152 207 E HA -0.051 4.299 4.350 0.001 0.000 0.192 207 E C 1.751 178.464 176.600 0.189 0.000 0.983 207 E CA 0.708 57.251 56.400 0.239 0.000 0.818 207 E CB -0.007 29.921 29.700 0.379 0.000 0.758 207 E HN 0.173 nan 8.360 nan 0.000 0.467 208 L N -0.415 120.975 121.223 0.279 0.000 2.056 208 L HA -0.135 4.206 4.340 0.001 0.000 0.207 208 L C 2.343 179.269 176.870 0.093 0.000 1.078 208 L CA 1.106 56.091 54.840 0.241 0.000 0.749 208 L CB -0.508 41.850 42.059 0.499 0.000 0.901 208 L HN 0.157 nan 8.230 nan 0.000 0.433 209 A N 0.005 122.768 122.820 -0.096 0.000 1.869 209 A HA -0.292 4.029 4.320 0.001 0.000 0.218 209 A C 2.466 179.904 177.584 -0.243 0.000 1.203 209 A CA 2.569 54.240 52.037 -0.611 0.000 0.638 209 A CB -1.019 17.666 19.000 -0.524 0.000 0.831 209 A HN 0.472 nan 8.150 nan 0.000 0.450 210 S N -0.156 115.491 115.700 -0.089 0.000 2.369 210 S HA -0.221 4.250 4.470 0.001 0.000 0.225 210 S C 1.806 176.381 174.600 -0.043 0.000 1.043 210 S CA 1.829 60.004 58.200 -0.042 0.000 1.074 210 S CB -1.139 62.066 63.200 0.007 0.000 0.962 210 S HN 0.378 nan 8.310 nan 0.000 0.433 211 V N 1.498 121.393 119.914 -0.031 0.000 2.490 211 V HA -0.115 4.005 4.120 0.001 0.000 0.250 211 V C 2.352 178.422 176.094 -0.041 0.000 1.061 211 V CA 1.261 63.535 62.300 -0.043 0.000 1.064 211 V CB -0.874 30.912 31.823 -0.062 0.000 0.670 211 V HN 0.344 nan 8.190 nan 0.000 0.461 212 V N 0.295 120.195 119.914 -0.022 0.000 2.307 212 V HA -0.223 3.897 4.120 0.001 0.000 0.245 212 V C 2.517 178.614 176.094 0.004 0.000 1.045 212 V CA 2.249 64.559 62.300 0.016 0.000 1.024 212 V CB -0.563 31.334 31.823 0.122 0.000 0.651 212 V HN 0.591 nan 8.190 nan 0.000 0.449 213 K N 1.537 121.920 120.400 -0.028 0.000 1.991 213 K HA -0.244 4.076 4.320 0.001 0.000 0.212 213 K C 2.143 178.727 176.600 -0.026 0.000 1.049 213 K CA 2.336 58.605 56.287 -0.031 0.000 0.932 213 K CB -0.624 31.834 32.500 -0.070 0.000 0.717 213 K HN 0.354 nan 8.250 nan 0.000 0.441 214 K N -0.112 120.269 120.400 -0.032 0.000 2.044 214 K HA -0.134 4.186 4.320 0.001 0.000 0.210 214 K C 1.821 178.403 176.600 -0.029 0.000 1.049 214 K CA 1.520 57.789 56.287 -0.030 0.000 0.927 214 K CB -0.042 32.439 32.500 -0.031 0.000 0.713 214 K HN 0.060 nan 8.250 nan 0.000 0.443 215 R N 0.571 121.052 120.500 -0.032 0.000 2.299 215 R HA -0.001 4.339 4.340 0.001 0.000 0.197 215 R C 0.104 176.392 176.300 -0.020 0.000 0.971 215 R CA 0.420 56.500 56.100 -0.033 0.000 1.030 215 R CB -0.990 29.279 30.300 -0.052 0.000 0.932 215 R HN 0.501 nan 8.270 nan 0.000 0.477 216 N N 0.983 119.676 118.700 -0.012 0.000 2.681 216 N HA -0.177 4.564 4.740 0.001 0.000 0.259 216 N C -1.143 174.387 175.510 0.033 0.000 1.066 216 N CA -0.041 53.008 53.050 -0.002 0.000 0.717 216 N CB -0.691 37.776 38.487 -0.034 0.000 0.885 216 N HN 0.145 nan 8.380 nan 0.000 0.547 217 L N 1.275 122.530 121.223 0.054 0.000 2.344 217 L HA 0.515 4.855 4.340 0.001 0.000 0.272 217 L C 0.359 177.299 176.870 0.115 0.000 1.035 217 L CA -0.982 53.909 54.840 0.084 0.000 0.807 217 L CB 1.386 43.464 42.059 0.032 0.000 1.237 217 L HN 0.128 nan 8.230 nan 0.000 0.442 218 L N 2.571 123.862 121.223 0.114 0.000 2.278 218 L HA 0.485 4.825 4.340 0.001 0.000 0.287 218 L C 0.196 177.104 176.870 0.062 0.000 1.072 218 L CA 0.123 54.997 54.840 0.055 0.000 0.819 218 L CB 0.917 42.872 42.059 -0.174 0.000 1.176 218 L HN 0.677 nan 8.230 nan 0.000 0.435 219 A N 5.107 127.998 122.820 0.118 0.000 2.309 219 A HA 0.322 4.642 4.320 0.001 0.000 0.290 219 A C -1.252 176.407 177.584 0.125 0.000 1.206 219 A CA -0.263 51.834 52.037 0.100 0.000 0.850 219 A CB -0.093 19.026 19.000 0.198 0.000 1.118 219 A HN 0.638 nan 8.150 nan 0.000 0.523 220 Y N 3.316 123.582 120.300 -0.056 0.000 2.356 220 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 220 Y C -1.352 174.516 175.900 -0.052 0.000 0.958 220 Y CA -1.796 56.335 58.100 0.052 0.000 1.196 220 Y CB 0.461 38.987 38.460 0.109 0.000 1.137 220 Y HN 0.553 nan 8.280 nan 0.000 0.485 221 F N 4.199 124.393 119.950 0.406 0.000 2.410 221 F HA 0.229 4.756 4.527 0.000 0.000 0.349 221 F C 0.254 176.223 175.800 0.282 0.000 1.117 221 F CA -0.524 57.614 58.000 0.230 0.000 1.104 221 F CB 0.899 39.923 39.000 0.041 0.000 1.122 221 F HN 0.391 nan 8.300 nan 0.000 0.483 222 D N 5.034 125.613 120.400 0.298 0.000 2.412 222 D HA 0.194 4.834 4.640 0.001 0.000 0.224 222 D C -0.805 175.586 176.300 0.152 0.000 1.093 222 D CA -0.262 53.840 54.000 0.170 0.000 0.850 222 D CB 0.756 41.551 40.800 -0.009 0.000 1.046 222 D HN 0.502 nan 8.370 nan 0.000 0.507 223 M N 4.051 123.727 119.600 0.127 0.000 2.480 223 M HA 0.457 4.938 4.480 0.001 0.000 0.320 223 M C 0.065 176.325 176.300 -0.067 0.000 1.141 223 M CA -0.482 54.855 55.300 0.062 0.000 1.102 223 M CB 0.883 33.500 32.600 0.027 0.000 1.249 223 M HN 0.423 nan 8.290 nan 0.000 0.446 224 A N 2.838 125.556 122.820 -0.170 0.000 2.044 224 A HA 0.114 4.435 4.320 0.001 0.000 0.213 224 A C 0.297 177.477 177.584 -0.674 0.000 1.169 224 A CA 0.695 52.432 52.037 -0.499 0.000 0.724 224 A CB 0.054 18.532 19.000 -0.870 0.000 0.840 224 A HN 0.811 nan 8.150 nan 0.000 0.463 225 Y N 0.317 120.646 120.300 0.047 0.000 2.736 225 Y HA 0.320 4.870 4.550 0.001 0.000 0.293 225 Y C 0.553 176.565 175.900 0.187 0.000 1.062 225 Y CA -0.748 57.444 58.100 0.153 0.000 1.247 225 Y CB -0.156 38.373 38.460 0.113 0.000 1.200 225 Y HN 0.345 nan 8.280 nan 0.000 0.552 226 Q N 1.147 121.040 119.800 0.155 0.000 2.239 226 Q HA 0.286 4.626 4.340 0.001 0.000 0.286 226 Q C 1.085 177.109 176.000 0.039 0.000 1.102 226 Q CA 1.420 57.273 55.803 0.082 0.000 0.936 226 Q CB 0.139 28.879 28.738 0.003 0.000 1.127 226 Q HN 0.867 nan 8.270 nan 0.000 0.380 227 G N 3.493 112.275 108.800 -0.029 0.000 2.184 227 G HA2 -0.245 3.715 3.960 0.001 0.000 0.206 227 G HA3 -0.245 3.715 3.960 0.001 0.000 0.206 227 G C 0.051 174.775 174.900 -0.293 0.000 0.995 227 G CA -0.018 44.950 45.100 -0.219 0.000 0.651 227 G HN 0.645 nan 8.290 nan 0.000 0.511 228 F N 1.088 121.065 119.950 0.046 0.000 2.695 228 F HA 0.598 5.125 4.527 0.000 0.000 0.303 228 F C 2.327 178.141 175.800 0.024 0.000 1.091 228 F CA 1.069 59.090 58.000 0.034 0.000 1.300 228 F CB 0.456 39.499 39.000 0.072 0.000 1.071 228 F HN 0.305 nan 8.300 nan 0.000 0.578 229 A N -0.511 122.425 122.820 0.194 0.000 1.887 229 A HA -0.015 4.305 4.320 0.001 0.000 0.212 229 A C 2.135 179.774 177.584 0.092 0.000 1.198 229 A CA 1.583 53.713 52.037 0.154 0.000 0.628 229 A CB -0.633 18.476 19.000 0.182 0.000 0.847 229 A HN 0.260 nan 8.150 nan 0.000 0.449 230 S N -3.518 112.209 115.700 0.046 0.000 2.554 230 S HA 0.441 4.911 4.470 0.001 0.000 0.227 230 S C 1.301 175.879 174.600 -0.037 0.000 1.050 230 S CA 1.193 59.398 58.200 0.009 0.000 0.927 230 S CB 0.514 63.716 63.200 0.002 0.000 0.859 230 S HN 1.933 nan 8.310 nan 0.000 0.494 231 G N 1.085 109.836 108.800 -0.082 0.000 2.159 231 G HA2 -0.135 3.825 3.960 0.001 0.000 0.227 231 G HA3 -0.135 3.825 3.960 0.001 0.000 0.227 231 G C -0.477 174.310 174.900 -0.188 0.000 0.986 231 G CA 0.119 45.121 45.100 -0.164 0.000 0.651 231 G HN 0.636 nan 8.290 nan 0.000 0.523 232 D N 0.208 120.523 120.400 -0.142 0.000 2.492 232 D HA 0.490 5.130 4.640 0.001 0.000 0.248 232 D C 1.801 178.021 176.300 -0.133 0.000 1.101 232 D CA -0.284 53.633 54.000 -0.138 0.000 0.840 232 D CB 1.295 42.044 40.800 -0.084 0.000 1.209 232 D HN 0.332 nan 8.370 nan 0.000 0.524 233 I N 2.311 122.774 120.570 -0.178 0.000 2.315 233 I HA -0.067 4.103 4.170 0.001 0.000 0.248 233 I C 1.330 177.399 176.117 -0.079 0.000 1.117 233 I CA 1.018 62.232 61.300 -0.144 0.000 1.404 233 I CB -0.422 37.461 38.000 -0.194 0.000 1.071 233 I HN 0.173 nan 8.210 nan 0.000 0.419 234 N N 1.076 119.734 118.700 -0.070 0.000 2.142 234 N HA -0.165 4.575 4.740 0.001 0.000 0.186 234 N C 1.940 177.459 175.510 0.014 0.000 1.023 234 N CA 1.445 54.474 53.050 -0.035 0.000 0.852 234 N CB -0.319 38.149 38.487 -0.032 0.000 0.998 234 N HN 0.385 nan 8.380 nan 0.000 0.424 235 R N 1.316 121.820 120.500 0.007 0.000 2.103 235 R HA -0.154 4.187 4.340 0.001 0.000 0.242 235 R C 0.909 177.258 176.300 0.081 0.000 1.142 235 R CA 1.819 57.944 56.100 0.041 0.000 0.960 235 R CB -0.253 30.045 30.300 -0.003 0.000 0.858 235 R HN 0.131 nan 8.270 nan 0.000 0.439 236 D N -0.092 120.336 120.400 0.047 0.000 2.219 236 D HA -0.055 4.586 4.640 0.001 0.000 0.205 236 D C 1.207 177.541 176.300 0.055 0.000 0.970 236 D CA 1.471 55.515 54.000 0.074 0.000 0.851 236 D CB -0.029 40.805 40.800 0.056 0.000 0.943 236 D HN 0.477 nan 8.370 nan 0.000 0.488 237 A N -0.764 122.061 122.820 0.008 0.000 2.278 237 A HA 0.047 4.367 4.320 0.001 0.000 0.212 237 A C 1.698 179.229 177.584 -0.090 0.000 1.213 237 A CA -0.285 51.705 52.037 -0.079 0.000 0.840 237 A CB -0.813 18.118 19.000 -0.116 0.000 0.866 237 A HN 0.277 nan 8.150 nan 0.000 0.489 238 W N 1.032 122.240 121.300 -0.153 0.000 2.298 238 W HA -0.328 4.332 4.660 0.001 0.000 0.328 238 W C 2.338 178.734 176.519 -0.206 0.000 1.259 238 W CA 3.087 60.350 57.345 -0.138 0.000 1.251 238 W CB -0.410 29.003 29.460 -0.080 0.000 1.161 238 W HN 0.374 nan 8.180 nan 0.000 0.466 239 A N 0.218 122.922 122.820 -0.194 0.000 1.869 239 A HA -0.312 4.008 4.320 0.001 0.000 0.218 239 A C 2.004 179.180 177.584 -0.679 0.000 1.203 239 A CA 2.409 54.032 52.037 -0.690 0.000 0.638 239 A CB -1.565 16.370 19.000 -1.774 0.000 0.831 239 A HN 0.543 nan 8.150 nan 0.000 0.450 240 L N -0.259 120.445 121.223 -0.864 0.000 2.021 240 L HA -0.245 4.096 4.340 0.001 0.000 0.215 240 L C 2.539 179.039 176.870 -0.617 0.000 1.074 240 L CA 2.492 56.670 54.840 -1.103 0.000 0.760 240 L CB -0.465 41.041 42.059 -0.921 0.000 0.889 240 L HN 0.407 nan 8.230 nan 0.000 0.433 241 R N -1.843 118.371 120.500 -0.477 0.000 2.090 241 R HA -0.154 4.186 4.340 0.001 0.000 0.228 241 R C 2.386 178.476 176.300 -0.350 0.000 1.110 241 R CA 1.121 57.002 56.100 -0.364 0.000 0.973 241 R CB -0.695 29.413 30.300 -0.320 0.000 0.869 241 R HN 0.611 nan 8.270 nan 0.000 0.440 242 H N 0.346 119.057 119.070 -0.599 0.000 2.321 242 H HA -0.139 4.418 4.556 0.001 0.000 0.300 242 H C 1.667 176.887 175.328 -0.179 0.000 1.087 242 H CA 1.772 57.480 56.048 -0.566 0.000 1.319 242 H CB 0.011 29.089 29.762 -1.140 0.000 1.379 242 H HN 0.055 nan 8.280 nan 0.000 0.501 243 F N 1.090 120.830 119.950 -0.350 0.000 2.095 243 F HA -0.186 4.341 4.527 0.001 0.000 0.298 243 F C 2.926 178.605 175.800 -0.201 0.000 1.104 243 F CA 1.046 58.932 58.000 -0.190 0.000 1.232 243 F CB -0.884 38.138 39.000 0.037 0.000 0.987 243 F HN 0.144 nan 8.300 nan 0.000 0.475 244 I N -0.213 120.349 120.570 -0.012 0.000 2.163 244 I HA -0.306 3.864 4.170 0.001 0.000 0.243 244 I C 2.504 178.560 176.117 -0.103 0.000 1.085 244 I CA 1.817 63.081 61.300 -0.060 0.000 1.347 244 I CB -0.583 37.352 38.000 -0.107 0.000 1.044 244 I HN 0.211 nan 8.210 nan 0.000 0.408 245 E N 0.603 120.700 120.200 -0.171 0.000 2.153 245 E HA -0.242 4.108 4.350 0.001 0.000 0.194 245 E C 1.887 178.357 176.600 -0.218 0.000 0.988 245 E CA 0.924 57.211 56.400 -0.189 0.000 0.811 245 E CB 0.161 29.724 29.700 -0.228 0.000 0.746 245 E HN 0.411 nan 8.360 nan 0.000 0.466 246 Q N -0.718 118.900 119.800 -0.304 0.000 2.444 246 Q HA 0.054 4.394 4.340 0.001 0.000 0.206 246 Q C 0.960 176.872 176.000 -0.148 0.000 0.948 246 Q CA 0.887 56.525 55.803 -0.274 0.000 0.946 246 Q CB 0.932 29.433 28.738 -0.395 0.000 1.027 246 Q HN 0.475 nan 8.270 nan 0.000 0.513 247 G N 0.955 109.693 108.800 -0.104 0.000 2.130 247 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 247 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 247 G C 0.027 174.917 174.900 -0.017 0.000 0.999 247 G CA -0.164 44.905 45.100 -0.051 0.000 0.686 247 G HN 0.306 nan 8.290 nan 0.000 0.515 248 I N 1.121 121.693 120.570 0.004 0.000 2.304 248 I HA 0.299 4.469 4.170 0.001 0.000 0.291 248 I C -0.718 175.456 176.117 0.096 0.000 1.018 248 I CA -0.721 60.627 61.300 0.080 0.000 1.260 248 I CB 1.168 39.268 38.000 0.168 0.000 1.390 248 I HN -0.130 nan 8.210 nan 0.000 0.475 249 D N 6.814 127.268 120.400 0.089 0.000 2.411 249 D HA 0.265 4.906 4.640 0.001 0.000 0.225 249 D C 0.151 176.513 176.300 0.103 0.000 1.156 249 D CA -0.034 54.011 54.000 0.076 0.000 0.874 249 D CB 1.377 42.218 40.800 0.068 0.000 1.034 249 D HN 0.320 nan 8.370 nan 0.000 0.502 250 V N 0.423 120.396 119.914 0.099 0.000 3.369 250 V HA 0.742 4.863 4.120 0.001 0.000 0.309 250 V C 0.255 176.352 176.094 0.006 0.000 1.069 250 V CA -0.753 61.622 62.300 0.126 0.000 1.042 250 V CB 1.592 33.561 31.823 0.244 0.000 1.192 250 V HN 0.226 nan 8.190 nan 0.000 0.447 251 V N 0.332 120.224 119.914 -0.037 0.000 2.769 251 V HA 0.915 5.035 4.120 0.001 0.000 0.312 251 V C -0.686 175.289 176.094 -0.198 0.000 1.061 251 V CA -0.641 61.494 62.300 -0.275 0.000 0.931 251 V CB 1.276 32.901 31.823 -0.330 0.000 1.010 251 V HN 1.505 nan 8.190 nan 0.000 0.433 252 L N 2.339 123.398 121.223 -0.274 0.000 2.434 252 L HA 0.920 5.260 4.340 0.001 0.000 0.260 252 L C -0.573 176.429 176.870 0.219 0.000 0.983 252 L CA -0.092 54.786 54.840 0.063 0.000 0.820 252 L CB 2.193 44.237 42.059 -0.026 0.000 1.361 252 L HN 1.070 nan 8.230 nan 0.000 0.410 253 S N 2.456 118.408 115.700 0.420 0.000 2.473 253 S HA 0.750 5.220 4.470 0.001 0.000 0.307 253 S C -1.101 173.612 174.600 0.189 0.000 1.094 253 S CA -0.471 57.969 58.200 0.400 0.000 1.070 253 S CB 1.195 64.684 63.200 0.482 0.000 1.019 253 S HN 0.782 nan 8.310 nan 0.000 0.480 254 Q N 1.884 121.754 119.800 0.116 0.000 2.345 254 Q HA 0.625 4.966 4.340 0.001 0.000 0.268 254 Q C -1.116 174.873 176.000 -0.019 0.000 1.054 254 Q CA -0.794 54.992 55.803 -0.028 0.000 0.835 254 Q CB 2.158 30.812 28.738 -0.140 0.000 1.339 254 Q HN 0.616 nan 8.270 nan 0.000 0.447 255 S N 0.900 116.518 115.700 -0.135 0.000 2.526 255 S HA 0.488 4.959 4.470 0.001 0.000 0.293 255 S C -1.156 173.315 174.600 -0.215 0.000 1.092 255 S CA -0.360 57.791 58.200 -0.083 0.000 0.980 255 S CB 0.615 63.761 63.200 -0.090 0.000 1.048 255 S HN 0.653 nan 8.310 nan 0.000 0.483 256 Y N 2.655 122.950 120.300 -0.008 0.000 2.584 256 Y HA 0.407 4.958 4.550 0.001 0.000 0.254 256 Y C 1.865 177.670 175.900 -0.159 0.000 1.177 256 Y CA 0.110 58.193 58.100 -0.027 0.000 1.216 256 Y CB -0.017 38.431 38.460 -0.021 0.000 1.172 256 Y HN 0.815 nan 8.280 nan 0.000 0.529 257 A N -0.210 122.515 122.820 -0.159 0.000 1.898 257 A HA -0.159 4.161 4.320 0.001 0.000 0.216 257 A C 1.799 178.759 177.584 -1.040 0.000 1.181 257 A CA 1.850 53.536 52.037 -0.584 0.000 0.620 257 A CB -0.454 18.197 19.000 -0.583 0.000 0.819 257 A HN 0.499 nan 8.150 nan 0.000 0.442 258 H N -0.369 118.498 119.070 -0.338 0.000 2.361 258 H HA -0.064 4.492 4.556 0.001 0.000 0.308 258 H C 2.039 177.526 175.328 0.265 0.000 1.053 258 H CA 1.166 57.129 56.048 -0.142 0.000 1.377 258 H CB -0.459 29.295 29.762 -0.014 0.000 1.434 258 H HN 0.668 nan 8.280 nan 0.000 0.548 259 N N 1.415 120.421 118.700 0.511 0.000 2.364 259 N HA -0.137 4.604 4.740 0.001 0.000 0.183 259 N C 1.451 177.261 175.510 0.500 0.000 1.022 259 N CA 1.224 54.580 53.050 0.511 0.000 0.883 259 N CB -0.369 38.355 38.487 0.394 0.000 0.965 259 N HN 0.322 nan 8.380 nan 0.000 0.438 260 M N -1.487 118.281 119.600 0.281 0.000 2.306 260 M HA 0.279 4.759 4.480 0.001 0.000 0.292 260 M C 0.509 176.824 176.300 0.024 0.000 1.018 260 M CA 0.198 55.581 55.300 0.139 0.000 1.007 260 M CB 0.796 33.360 32.600 -0.059 0.000 1.510 260 M HN 0.251 nan 8.290 nan 0.000 0.537 261 G N 1.844 110.615 108.800 -0.048 0.000 2.323 261 G HA2 -0.248 3.713 3.960 0.001 0.000 0.292 261 G HA3 -0.248 3.713 3.960 0.001 0.000 0.292 261 G C 0.262 175.101 174.900 -0.101 0.000 1.040 261 G CA 0.020 45.065 45.100 -0.091 0.000 0.942 261 G HN 0.509 nan 8.290 nan 0.000 0.506 262 L N -0.820 120.262 121.223 -0.235 0.000 2.685 262 L HA 0.201 4.541 4.340 0.001 0.000 0.233 262 L C 2.313 179.121 176.870 -0.103 0.000 1.173 262 L CA -0.631 54.133 54.840 -0.127 0.000 0.961 262 L CB -0.397 41.587 42.059 -0.125 0.000 1.217 262 L HN 0.380 nan 8.230 nan 0.000 0.478 263 Y N 1.142 121.400 120.300 -0.070 0.000 1.987 263 Y HA -0.410 4.140 4.550 0.000 0.000 0.222 263 Y C 2.492 178.358 175.900 -0.057 0.000 1.222 263 Y CA 2.066 60.112 58.100 -0.090 0.000 1.007 263 Y CB -1.356 37.059 38.460 -0.075 0.000 0.811 263 Y HN 0.271 nan 8.280 nan 0.000 0.530 264 G N -1.016 107.869 108.800 0.141 0.000 2.598 264 G HA2 -0.107 3.853 3.960 0.001 0.000 0.215 264 G HA3 -0.107 3.853 3.960 0.001 0.000 0.215 264 G C 1.275 176.179 174.900 0.006 0.000 1.131 264 G CA 0.704 45.839 45.100 0.058 0.000 0.785 264 G HN 0.422 nan 8.290 nan 0.000 0.539 265 E N 0.471 120.661 120.200 -0.017 0.000 2.442 265 E HA 0.002 4.352 4.350 0.001 0.000 0.195 265 E C 0.247 176.798 176.600 -0.082 0.000 1.030 265 E CA -0.109 56.255 56.400 -0.060 0.000 0.869 265 E CB 0.181 29.829 29.700 -0.086 0.000 0.857 265 E HN 0.154 nan 8.360 nan 0.000 0.505 266 R N -0.137 120.326 120.500 -0.062 0.000 2.877 266 R HA -0.158 4.183 4.340 0.001 0.000 0.275 266 R C -0.540 175.707 176.300 -0.089 0.000 0.924 266 R CA 0.770 56.833 56.100 -0.061 0.000 0.715 266 R CB -2.750 27.509 30.300 -0.068 0.000 1.761 266 R HN 0.162 nan 8.270 nan 0.000 0.498 267 A N 0.649 123.431 122.820 -0.063 0.000 2.331 267 A HA 0.903 5.223 4.320 0.001 0.000 0.320 267 A C 0.589 178.308 177.584 0.224 0.000 1.138 267 A CA 0.288 52.277 52.037 -0.081 0.000 0.790 267 A CB 2.160 21.014 19.000 -0.243 0.000 1.206 267 A HN 0.973 nan 8.150 nan 0.000 0.470 268 G N -0.564 108.461 108.800 0.375 0.000 2.488 268 G HA2 0.828 4.788 3.960 0.001 0.000 0.301 268 G HA3 0.828 4.788 3.960 0.001 0.000 0.301 268 G C -1.048 174.158 174.900 0.510 0.000 1.339 268 G CA 0.291 45.674 45.100 0.473 0.000 0.803 268 G HN 2.060 nan 8.290 nan 0.000 0.482 269 A N -1.160 121.873 122.820 0.355 0.000 2.612 269 A HA 0.821 5.141 4.320 0.001 0.000 0.293 269 A C -2.147 175.614 177.584 0.294 0.000 1.075 269 A CA -0.552 51.664 52.037 0.298 0.000 0.680 269 A CB 1.710 20.806 19.000 0.159 0.000 1.279 269 A HN 2.031 nan 8.150 nan 0.000 0.411 270 F N 0.977 120.991 119.950 0.107 0.000 2.539 270 F HA 0.753 5.281 4.527 0.000 0.000 0.318 270 F C -0.468 175.347 175.800 0.025 0.000 1.135 270 F CA -0.010 58.035 58.000 0.075 0.000 0.915 270 F CB 2.247 41.298 39.000 0.084 0.000 1.176 270 F HN 0.537 nan 8.300 nan 0.000 0.440 271 T N 5.342 119.480 114.554 -0.694 0.000 2.893 271 T HA 0.693 5.043 4.350 0.001 0.000 0.291 271 T C -1.293 172.900 174.700 -0.845 0.000 1.028 271 T CA -0.655 61.083 62.100 -0.603 0.000 0.995 271 T CB 1.950 70.671 68.868 -0.244 0.000 1.051 271 T HN 0.398 nan 8.240 nan 0.000 0.470 272 V N 3.599 123.196 119.914 -0.529 0.000 2.540 272 V HA 0.478 4.599 4.120 0.001 0.000 0.302 272 V C -0.600 175.416 176.094 -0.130 0.000 1.035 272 V CA -0.975 61.114 62.300 -0.353 0.000 0.873 272 V CB 1.775 33.418 31.823 -0.299 0.000 0.992 272 V HN 0.733 nan 8.190 nan 0.000 0.428 273 I N 3.653 124.184 120.570 -0.065 0.000 2.315 273 I HA 0.403 4.573 4.170 0.001 0.000 0.291 273 I C 0.264 176.393 176.117 0.020 0.000 1.006 273 I CA 0.143 61.446 61.300 0.004 0.000 1.265 273 I CB 1.050 39.053 38.000 0.005 0.000 1.387 273 I HN 0.634 nan 8.210 nan 0.000 0.475 274 C N 5.461 124.774 119.300 0.021 0.000 2.451 274 C HA 0.423 4.883 4.460 0.001 0.000 0.391 274 C C 2.189 177.191 174.990 0.021 0.000 1.286 274 C CA -0.682 58.350 59.018 0.024 0.000 1.935 274 C CB 1.877 29.615 27.740 -0.004 0.000 2.188 274 C HN 0.835 nan 8.230 nan 0.000 0.523 275 R N -0.064 120.448 120.500 0.021 0.000 2.073 275 R HA 0.013 4.353 4.340 0.001 0.000 0.229 275 R C -0.493 175.807 176.300 0.001 0.000 1.120 275 R CA 1.461 57.569 56.100 0.015 0.000 0.967 275 R CB 0.033 30.345 30.300 0.020 0.000 0.862 275 R HN 0.812 nan 8.270 nan 0.000 0.436 276 D N -3.020 117.374 120.400 -0.010 0.000 2.652 276 D HA 0.274 4.915 4.640 0.001 0.000 0.285 276 D C -0.314 175.957 176.300 -0.049 0.000 1.173 276 D CA -0.188 53.798 54.000 -0.025 0.000 0.981 276 D CB 1.133 41.919 40.800 -0.023 0.000 1.440 276 D HN -0.003 nan 8.370 nan 0.000 0.485 277 A N -0.163 122.618 122.820 -0.065 0.000 2.067 277 A HA -0.084 4.237 4.320 0.001 0.000 0.217 277 A C 1.719 179.250 177.584 -0.089 0.000 1.156 277 A CA 1.543 53.519 52.037 -0.102 0.000 0.683 277 A CB -0.410 18.521 19.000 -0.115 0.000 0.808 277 A HN 0.483 nan 8.150 nan 0.000 0.455 278 E N 0.685 120.848 120.200 -0.061 0.000 2.107 278 E HA -0.168 4.183 4.350 0.001 0.000 0.191 278 E C 1.788 178.360 176.600 -0.046 0.000 0.982 278 E CA 1.712 58.082 56.400 -0.050 0.000 0.809 278 E CB -0.328 29.351 29.700 -0.035 0.000 0.756 278 E HN 0.666 nan 8.360 nan 0.000 0.459 279 E N -0.375 119.802 120.200 -0.038 0.000 2.072 279 E HA -0.147 4.204 4.350 0.001 0.000 0.191 279 E C 1.969 178.541 176.600 -0.048 0.000 0.985 279 E CA 0.996 57.379 56.400 -0.027 0.000 0.801 279 E CB -0.270 29.427 29.700 -0.006 0.000 0.750 279 E HN 0.349 nan 8.360 nan 0.000 0.452 280 A N 1.506 124.283 122.820 -0.072 0.000 1.927 280 A HA -0.297 4.023 4.320 0.001 0.000 0.220 280 A C 2.004 179.518 177.584 -0.116 0.000 1.185 280 A CA 2.042 54.010 52.037 -0.114 0.000 0.639 280 A CB -0.483 18.412 19.000 -0.174 0.000 0.820 280 A HN 0.166 nan 8.150 nan 0.000 0.451 281 K N -0.898 119.442 120.400 -0.099 0.000 2.025 281 K HA -0.117 4.203 4.320 0.001 0.000 0.207 281 K C 2.324 178.883 176.600 -0.067 0.000 1.049 281 K CA 1.438 57.674 56.287 -0.086 0.000 0.933 281 K CB -0.217 32.239 32.500 -0.073 0.000 0.714 281 K HN 0.443 nan 8.250 nan 0.000 0.438 282 R N 0.587 121.053 120.500 -0.056 0.000 2.081 282 R HA -0.089 4.251 4.340 0.001 0.000 0.235 282 R C 2.335 178.597 176.300 -0.062 0.000 1.131 282 R CA 1.168 57.239 56.100 -0.049 0.000 0.960 282 R CB -0.458 29.818 30.300 -0.040 0.000 0.856 282 R HN 0.006 nan 8.270 nan 0.000 0.436 283 V N 1.421 121.294 119.914 -0.068 0.000 2.358 283 V HA -0.252 3.868 4.120 0.001 0.000 0.246 283 V C 2.372 178.397 176.094 -0.114 0.000 1.047 283 V CA 2.117 64.370 62.300 -0.078 0.000 1.035 283 V CB -0.522 31.254 31.823 -0.079 0.000 0.658 283 V HN 0.375 nan 8.190 nan 0.000 0.452 284 E N 1.821 121.958 120.200 -0.106 0.000 2.038 284 E HA -0.271 4.079 4.350 0.001 0.000 0.195 284 E C 2.292 178.863 176.600 -0.048 0.000 1.000 284 E CA 2.389 58.736 56.400 -0.088 0.000 0.803 284 E CB -0.677 28.967 29.700 -0.092 0.000 0.750 284 E HN 0.632 nan 8.360 nan 0.000 0.448 285 S N 0.058 115.737 115.700 -0.036 0.000 2.378 285 S HA -0.338 4.132 4.470 0.001 0.000 0.229 285 S C 2.060 176.675 174.600 0.025 0.000 1.052 285 S CA 1.673 59.867 58.200 -0.009 0.000 1.084 285 S CB -0.727 62.467 63.200 -0.009 0.000 0.950 285 S HN 0.381 nan 8.310 nan 0.000 0.440 286 Q N 0.934 120.755 119.800 0.035 0.000 2.167 286 Q HA 0.170 4.511 4.340 0.001 0.000 0.202 286 Q C 2.420 178.549 176.000 0.215 0.000 0.970 286 Q CA 0.994 56.880 55.803 0.138 0.000 0.855 286 Q CB -0.619 28.138 28.738 0.032 0.000 0.911 286 Q HN 0.607 nan 8.270 nan 0.000 0.438 287 L N 0.361 121.645 121.223 0.101 0.000 2.093 287 L HA -0.175 4.165 4.340 0.001 0.000 0.208 287 L C 2.356 179.257 176.870 0.052 0.000 1.085 287 L CA 1.075 55.951 54.840 0.061 0.000 0.755 287 L CB -0.152 41.856 42.059 -0.084 0.000 0.904 287 L HN 0.185 nan 8.230 nan 0.000 0.435 288 K N 0.128 120.545 120.400 0.028 0.000 2.026 288 K HA -0.160 4.160 4.320 0.001 0.000 0.208 288 K C 2.021 178.619 176.600 -0.004 0.000 1.048 288 K CA 1.309 57.596 56.287 0.001 0.000 0.929 288 K CB -0.116 32.382 32.500 -0.003 0.000 0.713 288 K HN 0.189 nan 8.250 nan 0.000 0.439 289 I N 1.056 121.648 120.570 0.037 0.000 2.264 289 I HA -0.313 3.857 4.170 0.001 0.000 0.248 289 I C 2.165 178.306 176.117 0.041 0.000 1.111 289 I CA 1.137 62.464 61.300 0.045 0.000 1.382 289 I CB -0.063 37.990 38.000 0.088 0.000 1.060 289 I HN 0.207 nan 8.210 nan 0.000 0.418 290 L N -0.028 121.244 121.223 0.081 0.000 2.072 290 L HA -0.183 4.157 4.340 0.001 0.000 0.205 290 L C 2.438 179.274 176.870 -0.056 0.000 1.079 290 L CA 1.465 56.342 54.840 0.062 0.000 0.752 290 L CB -0.192 41.957 42.059 0.150 0.000 0.906 290 L HN 0.201 nan 8.230 nan 0.000 0.436 291 I N -0.675 119.830 120.570 -0.110 0.000 2.315 291 I HA -0.278 3.893 4.170 0.001 0.000 0.248 291 I C 2.660 178.557 176.117 -0.368 0.000 1.117 291 I CA 0.637 61.743 61.300 -0.324 0.000 1.404 291 I CB -0.239 37.582 38.000 -0.298 0.000 1.071 291 I HN 0.206 nan 8.210 nan 0.000 0.419 292 R N 2.084 122.464 120.500 -0.200 0.000 2.115 292 R HA -0.179 4.161 4.340 0.001 0.000 0.239 292 R C -0.926 175.285 176.300 -0.150 0.000 1.133 292 R CA 2.147 58.150 56.100 -0.161 0.000 0.935 292 R CB -1.904 28.340 30.300 -0.093 0.000 0.853 292 R HN 0.211 nan 8.270 nan 0.000 0.433 293 P HA 0.069 nan 4.420 nan 0.000 0.253 293 P C 0.745 177.996 177.300 -0.082 0.000 1.260 293 P CA 0.855 63.907 63.100 -0.080 0.000 0.800 293 P CB 0.116 31.786 31.700 -0.050 0.000 1.162 294 M N -0.957 118.557 119.600 -0.144 0.000 2.751 294 M HA 0.065 4.546 4.480 0.001 0.000 0.252 294 M C 0.685 176.949 176.300 -0.059 0.000 1.264 294 M CA 1.266 56.490 55.300 -0.126 0.000 1.237 294 M CB 0.541 33.014 32.600 -0.211 0.000 1.242 294 M HN -0.057 nan 8.290 nan 0.000 0.525 295 Y N -4.213 116.081 120.300 -0.010 0.000 2.795 295 Y HA 0.499 5.049 4.550 0.000 0.000 0.274 295 Y C 0.939 176.822 175.900 -0.028 0.000 1.035 295 Y CA 0.236 58.329 58.100 -0.012 0.000 1.252 295 Y CB -0.288 38.170 38.460 -0.004 0.000 1.399 295 Y HN 0.281 nan 8.280 nan 0.000 0.579 296 S N 1.172 116.780 115.700 -0.153 0.000 1.480 296 S HA -0.317 4.154 4.470 0.001 0.000 0.244 296 S C -0.013 174.540 174.600 -0.078 0.000 0.702 296 S CA 2.131 60.255 58.200 -0.127 0.000 1.288 296 S CB -1.784 61.345 63.200 -0.120 0.000 1.411 296 S HN 1.086 nan 8.310 nan 0.000 0.505 297 N N 1.074 119.836 118.700 0.103 0.000 2.710 297 N HA 0.744 5.484 4.740 0.001 0.000 0.257 297 N C -3.430 172.261 175.510 0.302 0.000 1.327 297 N CA -1.209 51.932 53.050 0.152 0.000 0.861 297 N CB 1.582 40.078 38.487 0.016 0.000 1.532 297 N HN 0.315 nan 8.380 nan 0.000 0.499 298 P HA 0.479 nan 4.420 nan 0.000 0.285 298 P C -2.738 174.557 177.300 -0.009 0.000 1.269 298 P CA -1.586 61.550 63.100 0.060 0.000 0.844 298 P CB 0.172 31.918 31.700 0.076 0.000 1.094 299 P HA 0.042 nan 4.420 nan 0.000 0.263 299 P C 1.064 178.297 177.300 -0.112 0.000 1.195 299 P CA 0.209 63.257 63.100 -0.087 0.000 0.762 299 P CB 0.314 31.944 31.700 -0.115 0.000 0.799 300 M N 2.542 122.090 119.600 -0.086 0.000 2.288 300 M HA -0.100 4.380 4.480 0.001 0.000 0.266 300 M C 1.578 177.790 176.300 -0.147 0.000 1.072 300 M CA 1.249 56.484 55.300 -0.108 0.000 1.132 300 M CB -0.559 32.007 32.600 -0.056 0.000 1.386 300 M HN 0.178 nan 8.290 nan 0.000 0.432 301 N N 1.189 119.810 118.700 -0.131 0.000 2.013 301 N HA -0.137 4.603 4.740 0.001 0.000 0.195 301 N C 1.941 177.338 175.510 -0.189 0.000 1.051 301 N CA 2.114 55.083 53.050 -0.135 0.000 0.851 301 N CB -0.317 38.111 38.487 -0.100 0.000 1.044 301 N HN 0.520 nan 8.380 nan 0.000 0.422 302 G N 0.523 109.195 108.800 -0.214 0.000 2.476 302 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 302 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 302 G C 1.579 176.218 174.900 -0.435 0.000 1.164 302 G CA 1.297 46.233 45.100 -0.274 0.000 0.768 302 G HN 0.523 nan 8.290 nan 0.000 0.560 303 A N 0.326 122.810 122.820 -0.560 0.000 1.933 303 A HA 0.022 4.342 4.320 0.001 0.000 0.218 303 A C 2.470 179.770 177.584 -0.472 0.000 1.175 303 A CA 1.526 53.038 52.037 -0.877 0.000 0.628 303 A CB -0.315 18.207 19.000 -0.796 0.000 0.814 303 A HN 0.349 nan 8.150 nan 0.000 0.444 304 R N -0.568 119.759 120.500 -0.287 0.000 2.062 304 R HA -0.003 4.337 4.340 0.001 0.000 0.229 304 R C 2.046 178.247 176.300 -0.165 0.000 1.128 304 R CA 1.468 57.466 56.100 -0.170 0.000 0.960 304 R CB -0.500 29.726 30.300 -0.123 0.000 0.855 304 R HN 0.587 nan 8.270 nan 0.000 0.432 305 I N 0.712 121.165 120.570 -0.195 0.000 2.142 305 I HA -0.262 3.908 4.170 0.001 0.000 0.240 305 I C 2.675 178.658 176.117 -0.223 0.000 1.078 305 I CA 1.431 62.620 61.300 -0.184 0.000 1.343 305 I CB -0.542 37.348 38.000 -0.183 0.000 1.046 305 I HN 0.145 nan 8.210 nan 0.000 0.405 306 A N -0.217 122.423 122.820 -0.300 0.000 1.933 306 A HA -0.234 4.087 4.320 0.001 0.000 0.218 306 A C 2.501 179.965 177.584 -0.200 0.000 1.175 306 A CA 2.218 54.044 52.037 -0.352 0.000 0.628 306 A CB -0.811 17.872 19.000 -0.529 0.000 0.814 306 A HN 0.393 nan 8.150 nan 0.000 0.444 307 S N -0.910 114.744 115.700 -0.078 0.000 2.356 307 S HA -0.141 4.330 4.470 0.001 0.000 0.223 307 S C 1.904 176.476 174.600 -0.047 0.000 1.032 307 S CA 1.568 59.772 58.200 0.007 0.000 1.005 307 S CB -0.405 62.826 63.200 0.052 0.000 0.867 307 S HN 0.383 nan 8.310 nan 0.000 0.449 308 L N 1.805 122.984 121.223 -0.074 0.000 1.994 308 L HA 0.050 4.390 4.340 0.001 0.000 0.208 308 L C 2.132 178.959 176.870 -0.072 0.000 1.071 308 L CA 1.662 56.465 54.840 -0.063 0.000 0.745 308 L CB -0.898 41.118 42.059 -0.071 0.000 0.892 308 L HN 0.399 nan 8.230 nan 0.000 0.431 309 I N -1.271 119.225 120.570 -0.124 0.000 2.127 309 I HA -0.370 3.800 4.170 0.001 0.000 0.241 309 I C 2.440 178.505 176.117 -0.088 0.000 1.075 309 I CA 1.395 62.616 61.300 -0.131 0.000 1.334 309 I CB -0.390 37.438 38.000 -0.287 0.000 1.040 309 I HN 0.240 nan 8.210 nan 0.000 0.405 310 L N 0.540 121.678 121.223 -0.141 0.000 1.990 310 L HA -0.258 4.082 4.340 0.001 0.000 0.213 310 L C 1.976 178.843 176.870 -0.004 0.000 1.072 310 L CA 1.554 56.355 54.840 -0.065 0.000 0.755 310 L CB -0.710 41.294 42.059 -0.092 0.000 0.889 310 L HN 0.385 nan 8.230 nan 0.000 0.432 311 N N -1.104 117.589 118.700 -0.012 0.000 2.461 311 N HA -0.016 4.724 4.740 0.001 0.000 0.188 311 N C 0.096 175.612 175.510 0.010 0.000 1.134 311 N CA 0.471 53.525 53.050 0.007 0.000 0.878 311 N CB 0.257 38.750 38.487 0.010 0.000 0.972 311 N HN 0.212 nan 8.380 nan 0.000 0.456 312 T N 2.268 116.827 114.554 0.007 0.000 2.947 312 T HA 0.216 4.567 4.350 0.001 0.000 0.337 312 T C -1.713 173.004 174.700 0.028 0.000 1.139 312 T CA -1.512 60.596 62.100 0.012 0.000 0.992 312 T CB 2.234 71.103 68.868 0.002 0.000 1.043 312 T HN -0.100 nan 8.240 nan 0.000 0.498 313 P HA -0.254 nan 4.420 nan 0.000 0.224 313 P C 1.276 178.601 177.300 0.041 0.000 1.153 313 P CA 1.548 64.668 63.100 0.034 0.000 0.947 313 P CB 0.302 32.016 31.700 0.024 0.000 0.790 314 E N -1.435 118.785 120.200 0.034 0.000 2.152 314 E HA -0.048 4.302 4.350 0.001 0.000 0.192 314 E C 2.125 178.755 176.600 0.051 0.000 0.983 314 E CA 0.645 57.067 56.400 0.036 0.000 0.818 314 E CB -0.930 28.786 29.700 0.026 0.000 0.758 314 E HN 0.246 nan 8.360 nan 0.000 0.467 315 L N 0.217 121.470 121.223 0.051 0.000 2.023 315 L HA -0.062 4.278 4.340 0.001 0.000 0.205 315 L C 2.662 179.608 176.870 0.127 0.000 1.073 315 L CA 1.136 56.012 54.840 0.061 0.000 0.745 315 L CB -0.319 41.753 42.059 0.021 0.000 0.900 315 L HN 0.108 nan 8.230 nan 0.000 0.435 316 R N 1.383 121.958 120.500 0.125 0.000 2.083 316 R HA -0.246 4.094 4.340 0.001 0.000 0.237 316 R C 2.359 178.795 176.300 0.226 0.000 1.137 316 R CA 2.325 58.563 56.100 0.230 0.000 0.951 316 R CB -0.141 30.265 30.300 0.177 0.000 0.851 316 R HN 0.425 nan 8.270 nan 0.000 0.434 317 K N 0.138 120.608 120.400 0.117 0.000 2.057 317 K HA -0.196 4.124 4.320 0.001 0.000 0.207 317 K C 1.983 178.621 176.600 0.063 0.000 1.049 317 K CA 1.887 58.212 56.287 0.062 0.000 0.931 317 K CB -0.334 32.187 32.500 0.034 0.000 0.714 317 K HN 0.300 nan 8.250 nan 0.000 0.440 318 E N 0.321 120.579 120.200 0.097 0.000 2.077 318 E HA -0.229 4.121 4.350 0.001 0.000 0.193 318 E C 1.806 178.486 176.600 0.134 0.000 0.989 318 E CA 1.234 57.690 56.400 0.094 0.000 0.800 318 E CB -0.251 29.504 29.700 0.092 0.000 0.746 318 E HN 0.549 nan 8.360 nan 0.000 0.452 319 W N 1.499 122.793 121.300 -0.011 0.000 2.317 319 W HA -0.223 4.437 4.660 0.001 0.000 0.318 319 W C 1.766 178.268 176.519 -0.029 0.000 1.227 319 W CA 1.824 59.160 57.345 -0.015 0.000 1.269 319 W CB -0.658 28.796 29.460 -0.010 0.000 1.155 319 W HN 0.115 nan 8.180 nan 0.000 0.484 320 L N -0.215 120.847 121.223 -0.268 0.000 2.083 320 L HA -0.245 4.095 4.340 0.001 0.000 0.209 320 L C 2.295 178.983 176.870 -0.302 0.000 1.083 320 L CA 1.286 55.840 54.840 -0.476 0.000 0.752 320 L CB -1.331 40.540 42.059 -0.312 0.000 0.899 320 L HN -0.146 nan 8.230 nan 0.000 0.433 321 V N -0.200 119.627 119.914 -0.146 0.000 2.343 321 V HA -0.267 3.853 4.120 0.001 0.000 0.247 321 V C 2.384 178.423 176.094 -0.091 0.000 1.051 321 V CA 1.751 63.995 62.300 -0.094 0.000 1.036 321 V CB -0.475 31.329 31.823 -0.032 0.000 0.654 321 V HN 0.458 nan 8.190 nan 0.000 0.451 322 E N -0.102 120.063 120.200 -0.058 0.000 2.110 322 E HA -0.166 4.185 4.350 0.001 0.000 0.193 322 E C 2.230 178.767 176.600 -0.105 0.000 0.988 322 E CA 1.462 57.868 56.400 0.011 0.000 0.804 322 E CB -0.141 29.643 29.700 0.140 0.000 0.745 322 E HN 0.499 nan 8.360 nan 0.000 0.458 323 V N 1.181 120.915 119.914 -0.301 0.000 2.427 323 V HA -0.237 3.884 4.120 0.001 0.000 0.248 323 V C 2.063 177.921 176.094 -0.394 0.000 1.051 323 V CA 1.649 63.677 62.300 -0.453 0.000 1.048 323 V CB -0.338 31.060 31.823 -0.708 0.000 0.666 323 V HN 0.123 nan 8.190 nan 0.000 0.456 324 K N 0.680 120.908 120.400 -0.287 0.000 2.026 324 K HA -0.067 4.254 4.320 0.001 0.000 0.208 324 K C 2.282 178.799 176.600 -0.138 0.000 1.048 324 K CA 1.445 57.611 56.287 -0.201 0.000 0.929 324 K CB -0.912 31.499 32.500 -0.148 0.000 0.713 324 K HN 0.503 nan 8.250 nan 0.000 0.439 325 G N 1.068 109.803 108.800 -0.108 0.000 2.513 325 G HA2 -0.317 3.643 3.960 0.001 0.000 0.219 325 G HA3 -0.317 3.643 3.960 0.001 0.000 0.219 325 G C 1.472 176.342 174.900 -0.050 0.000 1.160 325 G CA 1.297 46.364 45.100 -0.055 0.000 0.767 325 G HN 0.158 nan 8.290 nan 0.000 0.571 326 M N 0.543 120.066 119.600 -0.128 0.000 2.099 326 M HA -0.003 4.478 4.480 0.001 0.000 0.262 326 M C 3.124 179.440 176.300 0.027 0.000 1.067 326 M CA 1.476 56.649 55.300 -0.211 0.000 1.124 326 M CB -0.374 31.967 32.600 -0.433 0.000 1.353 326 M HN 0.339 nan 8.290 nan 0.000 0.410 327 A N 0.370 123.166 122.820 -0.040 0.000 1.873 327 A HA -0.181 4.140 4.320 0.001 0.000 0.215 327 A C 1.725 179.344 177.584 0.058 0.000 1.186 327 A CA 1.913 53.981 52.037 0.052 0.000 0.616 327 A CB -0.770 18.176 19.000 -0.091 0.000 0.823 327 A HN 0.367 nan 8.150 nan 0.000 0.442 328 D N -0.609 119.796 120.400 0.008 0.000 2.103 328 D HA -0.204 4.437 4.640 0.001 0.000 0.190 328 D C 2.080 178.410 176.300 0.049 0.000 0.997 328 D CA 1.575 55.585 54.000 0.017 0.000 0.833 328 D CB -0.381 40.417 40.800 -0.004 0.000 0.961 328 D HN 0.472 nan 8.370 nan 0.000 0.447 329 R N 0.326 120.872 120.500 0.078 0.000 2.083 329 R HA -0.137 4.204 4.340 0.001 0.000 0.237 329 R C 2.563 178.929 176.300 0.111 0.000 1.137 329 R CA 1.053 57.215 56.100 0.103 0.000 0.951 329 R CB -0.429 29.964 30.300 0.155 0.000 0.851 329 R HN 0.206 nan 8.270 nan 0.000 0.434 330 I N 0.609 121.276 120.570 0.162 0.000 2.151 330 I HA -0.344 3.827 4.170 0.001 0.000 0.243 330 I C 2.308 178.468 176.117 0.071 0.000 1.080 330 I CA 1.467 62.843 61.300 0.127 0.000 1.339 330 I CB -0.273 37.822 38.000 0.159 0.000 1.039 330 I HN 0.232 nan 8.210 nan 0.000 0.409 331 I N 0.508 121.117 120.570 0.065 0.000 2.163 331 I HA -0.362 3.808 4.170 0.001 0.000 0.243 331 I C 2.843 178.977 176.117 0.028 0.000 1.085 331 I CA 1.915 63.241 61.300 0.042 0.000 1.347 331 I CB -0.473 37.547 38.000 0.034 0.000 1.044 331 I HN 0.364 nan 8.210 nan 0.000 0.408 332 S N 1.024 116.741 115.700 0.028 0.000 2.370 332 S HA -0.240 4.230 4.470 0.001 0.000 0.226 332 S C 2.116 176.721 174.600 0.008 0.000 1.033 332 S CA 1.262 59.471 58.200 0.015 0.000 1.011 332 S CB -0.341 62.868 63.200 0.014 0.000 0.852 332 S HN 0.272 nan 8.310 nan 0.000 0.457 333 M N 1.501 121.108 119.600 0.011 0.000 2.117 333 M HA 0.008 4.489 4.480 0.001 0.000 0.262 333 M C 2.462 178.756 176.300 -0.010 0.000 1.065 333 M CA 1.371 56.669 55.300 -0.002 0.000 1.114 333 M CB -1.308 31.291 32.600 -0.002 0.000 1.361 333 M HN 0.441 nan 8.290 nan 0.000 0.408 334 R N -0.531 119.970 120.500 0.002 0.000 2.080 334 R HA -0.113 4.227 4.340 0.001 0.000 0.236 334 R C 2.315 178.609 176.300 -0.010 0.000 1.137 334 R CA 1.961 58.060 56.100 -0.001 0.000 0.943 334 R CB -0.915 29.397 30.300 0.019 0.000 0.846 334 R HN 0.345 nan 8.270 nan 0.000 0.431 335 T N 1.349 115.903 114.554 -0.001 0.000 2.570 335 T HA -0.240 4.111 4.350 0.001 0.000 0.266 335 T C 1.892 176.584 174.700 -0.014 0.000 1.071 335 T CA 1.620 63.719 62.100 -0.001 0.000 1.172 335 T CB -0.257 68.613 68.868 0.003 0.000 0.864 335 T HN 0.366 nan 8.240 nan 0.000 0.421 336 Q N 0.077 119.867 119.800 -0.017 0.000 2.096 336 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 336 Q C 2.428 178.400 176.000 -0.048 0.000 0.982 336 Q CA 1.170 56.957 55.803 -0.026 0.000 0.850 336 Q CB -0.472 28.253 28.738 -0.022 0.000 0.901 336 Q HN 0.339 nan 8.270 nan 0.000 0.422 337 L N 0.613 121.801 121.223 -0.059 0.000 1.990 337 L HA -0.204 4.136 4.340 0.001 0.000 0.213 337 L C 2.222 179.011 176.870 -0.136 0.000 1.072 337 L CA 1.671 56.447 54.840 -0.107 0.000 0.755 337 L CB -0.729 41.259 42.059 -0.117 0.000 0.889 337 L HN -0.008 nan 8.230 nan 0.000 0.432 338 V N -1.055 118.806 119.914 -0.089 0.000 2.392 338 V HA -0.298 3.823 4.120 0.001 0.000 0.249 338 V C 2.762 178.830 176.094 -0.044 0.000 1.059 338 V CA 1.858 64.122 62.300 -0.059 0.000 1.051 338 V CB -1.112 30.717 31.823 0.011 0.000 0.658 338 V HN 0.657 nan 8.190 nan 0.000 0.455 339 S N 0.399 116.076 115.700 -0.039 0.000 2.355 339 S HA -0.226 4.245 4.470 0.001 0.000 0.222 339 S C 1.830 176.402 174.600 -0.047 0.000 1.031 339 S CA 2.180 60.362 58.200 -0.029 0.000 0.993 339 S CB -0.518 62.669 63.200 -0.021 0.000 0.859 339 S HN 0.731 nan 8.310 nan 0.000 0.453 340 N N 0.675 119.335 118.700 -0.067 0.000 2.166 340 N HA 0.039 4.780 4.740 0.001 0.000 0.186 340 N C 1.700 177.141 175.510 -0.114 0.000 1.019 340 N CA 1.238 54.242 53.050 -0.077 0.000 0.856 340 N CB -0.242 38.200 38.487 -0.074 0.000 0.993 340 N HN 0.331 nan 8.380 nan 0.000 0.426 341 L N 0.948 122.073 121.223 -0.163 0.000 2.046 341 L HA -0.173 4.167 4.340 0.001 0.000 0.208 341 L C 2.054 178.851 176.870 -0.123 0.000 1.077 341 L CA 1.244 55.955 54.840 -0.214 0.000 0.747 341 L CB -0.245 41.561 42.059 -0.422 0.000 0.896 341 L HN 0.186 nan 8.230 nan 0.000 0.432 342 K N -0.020 120.350 120.400 -0.051 0.000 2.057 342 K HA -0.190 4.130 4.320 0.001 0.000 0.206 342 K C 2.131 178.693 176.600 -0.063 0.000 1.050 342 K CA 0.990 57.263 56.287 -0.023 0.000 0.935 342 K CB -0.248 32.257 32.500 0.009 0.000 0.715 342 K HN 0.186 nan 8.250 nan 0.000 0.439 343 K N 1.835 122.197 120.400 -0.062 0.000 2.074 343 K HA -0.217 4.103 4.320 0.001 0.000 0.209 343 K C 1.539 178.092 176.600 -0.078 0.000 1.048 343 K CA 1.656 57.911 56.287 -0.054 0.000 0.926 343 K CB 0.007 32.482 32.500 -0.041 0.000 0.713 343 K HN 0.067 nan 8.250 nan 0.000 0.444 344 E N -0.383 119.735 120.200 -0.137 0.000 2.204 344 E HA -0.071 4.279 4.350 0.001 0.000 0.194 344 E C 1.109 177.476 176.600 -0.388 0.000 0.989 344 E CA 1.155 57.426 56.400 -0.214 0.000 0.824 344 E CB -0.061 29.487 29.700 -0.252 0.000 0.756 344 E HN 0.692 nan 8.360 nan 0.000 0.477 345 G N 1.513 110.119 108.800 -0.323 0.000 2.135 345 G HA2 -0.226 3.734 3.960 0.001 0.000 0.183 345 G HA3 -0.226 3.734 3.960 0.001 0.000 0.183 345 G C 0.225 175.005 174.900 -0.200 0.000 1.004 345 G CA 0.387 45.363 45.100 -0.207 0.000 0.677 345 G HN 0.221 nan 8.290 nan 0.000 0.512 346 S N -0.265 115.300 115.700 -0.224 0.000 2.533 346 S HA 0.495 4.965 4.470 0.001 0.000 0.282 346 S C 1.642 176.310 174.600 0.114 0.000 1.304 346 S CA 0.755 59.017 58.200 0.104 0.000 1.063 346 S CB 1.088 64.544 63.200 0.426 0.000 0.881 346 S HN 0.491 nan 8.310 nan 0.000 0.493 347 S N 2.915 118.618 115.700 0.006 0.000 2.470 347 S HA 0.072 4.543 4.470 0.001 0.000 0.225 347 S C 0.208 174.616 174.600 -0.320 0.000 1.006 347 S CA 0.407 58.486 58.200 -0.203 0.000 0.934 347 S CB -0.238 62.741 63.200 -0.369 0.000 0.778 347 S HN 0.840 nan 8.310 nan 0.000 0.517 348 H N 1.452 120.507 119.070 -0.024 0.000 2.679 348 H HA 0.260 4.816 4.556 0.001 0.000 0.369 348 H C 0.391 175.449 175.328 -0.449 0.000 1.178 348 H CA -0.325 55.519 56.048 -0.340 0.000 1.419 348 H CB 0.280 29.654 29.762 -0.648 0.000 1.458 348 H HN 0.059 nan 8.280 nan 0.000 0.605 349 N N 1.669 120.188 118.700 -0.302 0.000 2.430 349 N HA -0.022 4.719 4.740 0.001 0.000 0.265 349 N C -0.939 174.408 175.510 -0.272 0.000 1.100 349 N CA -0.372 52.579 53.050 -0.165 0.000 0.961 349 N CB 0.273 38.723 38.487 -0.062 0.000 1.075 349 N HN 0.627 nan 8.380 nan 0.000 0.478 350 W N 2.043 123.377 121.300 0.057 0.000 2.966 350 W HA 0.176 4.836 4.660 0.001 0.000 0.406 350 W C 1.757 178.115 176.519 -0.268 0.000 1.027 350 W CA -0.483 56.767 57.345 -0.159 0.000 1.930 350 W CB 0.331 29.728 29.460 -0.105 0.000 1.144 350 W HN 0.669 nan 8.180 nan 0.000 0.626 351 Q N 0.694 120.544 119.800 0.083 0.000 2.181 351 Q HA -0.310 4.030 4.340 0.001 0.000 0.205 351 Q C 2.056 178.106 176.000 0.084 0.000 0.980 351 Q CA 2.443 58.299 55.803 0.088 0.000 0.862 351 Q CB -0.667 28.133 28.738 0.104 0.000 0.905 351 Q HN 0.478 nan 8.270 nan 0.000 0.429 352 H N 0.157 119.308 119.070 0.134 0.000 2.422 352 H HA -0.109 4.447 4.556 0.001 0.000 0.298 352 H C 2.039 177.474 175.328 0.178 0.000 1.098 352 H CA 1.418 57.557 56.048 0.152 0.000 1.315 352 H CB -0.697 29.164 29.762 0.164 0.000 1.382 352 H HN 0.381 nan 8.280 nan 0.000 0.523 353 I N 1.856 122.344 120.570 -0.137 0.000 2.208 353 I HA -0.243 3.928 4.170 0.001 0.000 0.245 353 I C 2.362 178.504 176.117 0.042 0.000 1.097 353 I CA 2.210 63.501 61.300 -0.014 0.000 1.363 353 I CB -0.275 37.694 38.000 -0.052 0.000 1.051 353 I HN 0.465 nan 8.210 nan 0.000 0.413 354 T N -4.143 110.434 114.554 0.039 0.000 3.065 354 T HA 0.034 4.385 4.350 0.001 0.000 0.252 354 T C 1.360 176.100 174.700 0.067 0.000 1.099 354 T CA 0.169 62.299 62.100 0.049 0.000 1.063 354 T CB -0.009 68.882 68.868 0.038 0.000 0.948 354 T HN 0.118 nan 8.240 nan 0.000 0.506 355 D N 1.571 122.026 120.400 0.092 0.000 2.194 355 D HA 0.077 4.718 4.640 0.001 0.000 0.204 355 D C 0.997 177.368 176.300 0.118 0.000 0.964 355 D CA 0.605 54.666 54.000 0.101 0.000 0.846 355 D CB -0.097 40.776 40.800 0.123 0.000 0.962 355 D HN 0.541 nan 8.370 nan 0.000 0.490 356 Q N 0.148 120.038 119.800 0.149 0.000 2.421 356 Q HA 0.337 4.677 4.340 0.001 0.000 0.255 356 Q C 0.334 176.407 176.000 0.123 0.000 1.013 356 Q CA 0.150 56.051 55.803 0.163 0.000 0.895 356 Q CB 1.337 30.202 28.738 0.211 0.000 1.271 356 Q HN 0.256 nan 8.270 nan 0.000 0.460 357 I N -2.741 117.903 120.570 0.122 0.000 3.067 357 I HA 0.913 5.084 4.170 0.001 0.000 0.312 357 I C 0.386 176.544 176.117 0.068 0.000 1.073 357 I CA -0.709 60.649 61.300 0.097 0.000 1.016 357 I CB 1.825 39.890 38.000 0.109 0.000 1.227 357 I HN 0.733 nan 8.210 nan 0.000 0.456 358 G N 2.215 111.042 108.800 0.045 0.000 2.587 358 G HA2 -0.199 3.762 3.960 0.001 0.000 0.212 358 G HA3 -0.199 3.762 3.960 0.001 0.000 0.212 358 G C -0.050 174.721 174.900 -0.215 0.000 1.327 358 G CA 0.025 45.077 45.100 -0.081 0.000 0.898 358 G HN 0.726 nan 8.290 nan 0.000 0.551 359 M N -0.010 119.232 119.600 -0.597 0.000 2.558 359 M HA 0.314 4.795 4.480 0.001 0.000 0.255 359 M C 0.456 176.311 176.300 -0.741 0.000 1.113 359 M CA 0.959 55.788 55.300 -0.785 0.000 1.097 359 M CB 0.017 31.911 32.600 -1.176 0.000 1.426 359 M HN 0.288 nan 8.290 nan 0.000 0.488 360 F N -1.539 118.340 119.950 -0.120 0.000 2.671 360 F HA 0.549 5.076 4.527 0.000 0.000 0.373 360 F C -0.172 175.643 175.800 0.025 0.000 1.122 360 F CA -1.567 56.410 58.000 -0.039 0.000 1.082 360 F CB 0.864 39.834 39.000 -0.050 0.000 1.399 360 F HN -0.247 nan 8.300 nan 0.000 0.509 361 C N 1.056 120.552 119.300 0.326 0.000 2.551 361 C HA 0.585 5.046 4.460 0.001 0.000 0.332 361 C C -1.293 173.911 174.990 0.356 0.000 1.139 361 C CA -0.823 58.362 59.018 0.279 0.000 1.328 361 C CB -0.130 27.725 27.740 0.193 0.000 1.903 361 C HN 0.650 nan 8.230 nan 0.000 0.459 362 F N 5.942 125.985 119.950 0.156 0.000 2.359 362 F HA 0.282 4.809 4.527 0.001 0.000 0.355 362 F C 1.857 177.787 175.800 0.217 0.000 1.132 362 F CA 0.159 58.214 58.000 0.093 0.000 1.246 362 F CB 0.736 39.706 39.000 -0.050 0.000 1.569 362 F HN 0.845 nan 8.300 nan 0.000 0.561 363 T N 0.217 114.878 114.554 0.179 0.000 2.699 363 T HA -0.072 4.279 4.350 0.001 0.000 0.268 363 T C 1.922 176.730 174.700 0.179 0.000 1.036 363 T CA 1.678 63.944 62.100 0.278 0.000 1.147 363 T CB -0.667 68.331 68.868 0.218 0.000 0.862 363 T HN 1.171 nan 8.240 nan 0.000 0.446 364 G N 0.848 109.572 108.800 -0.127 0.000 2.194 364 G HA2 -0.192 3.768 3.960 0.001 0.000 0.236 364 G HA3 -0.192 3.768 3.960 0.001 0.000 0.236 364 G C 0.078 174.909 174.900 -0.116 0.000 0.987 364 G CA 0.039 45.030 45.100 -0.182 0.000 0.635 364 G HN 0.722 nan 8.290 nan 0.000 0.520 365 L N 0.693 121.893 121.223 -0.037 0.000 2.543 365 L HA 0.235 4.575 4.340 0.001 0.000 0.285 365 L C 1.026 177.860 176.870 -0.059 0.000 1.236 365 L CA 0.344 55.171 54.840 -0.020 0.000 0.871 365 L CB 0.331 42.398 42.059 0.014 0.000 1.121 365 L HN 0.160 nan 8.230 nan 0.000 0.501 366 K N 3.962 124.334 120.400 -0.047 0.000 2.090 366 K HA 0.232 4.552 4.320 0.001 0.000 0.250 366 K C -1.610 174.973 176.600 -0.028 0.000 1.004 366 K CA -1.220 55.041 56.287 -0.043 0.000 0.919 366 K CB 0.324 32.802 32.500 -0.036 0.000 1.045 366 K HN 0.198 nan 8.250 nan 0.000 0.471 367 P HA -0.173 nan 4.420 nan 0.000 0.218 367 P C 0.105 177.399 177.300 -0.009 0.000 1.148 367 P CA 1.265 64.358 63.100 -0.011 0.000 0.822 367 P CB 0.272 31.969 31.700 -0.005 0.000 0.784 368 E N -0.110 120.083 120.200 -0.010 0.000 2.110 368 E HA -0.191 4.160 4.350 0.001 0.000 0.193 368 E C 2.075 178.671 176.600 -0.007 0.000 0.988 368 E CA 1.244 57.640 56.400 -0.008 0.000 0.804 368 E CB -1.088 28.608 29.700 -0.008 0.000 0.745 368 E HN 0.436 nan 8.360 nan 0.000 0.458 369 Q N 0.152 119.946 119.800 -0.010 0.000 2.123 369 Q HA -0.046 4.294 4.340 0.001 0.000 0.199 369 Q C 2.255 178.249 176.000 -0.010 0.000 0.966 369 Q CA 1.188 56.986 55.803 -0.009 0.000 0.845 369 Q CB -0.050 28.682 28.738 -0.011 0.000 0.907 369 Q HN 0.144 nan 8.270 nan 0.000 0.439 370 V N 1.283 121.189 119.914 -0.014 0.000 2.255 370 V HA -0.311 3.809 4.120 0.001 0.000 0.247 370 V C 2.165 178.243 176.094 -0.027 0.000 1.051 370 V CA 2.226 64.515 62.300 -0.017 0.000 1.018 370 V CB -0.620 31.198 31.823 -0.009 0.000 0.641 370 V HN 0.401 nan 8.190 nan 0.000 0.445 371 E N -0.044 120.144 120.200 -0.019 0.000 2.049 371 E HA -0.291 4.059 4.350 0.001 0.000 0.198 371 E C 2.502 179.089 176.600 -0.022 0.000 1.007 371 E CA 1.842 58.228 56.400 -0.022 0.000 0.809 371 E CB -0.137 29.557 29.700 -0.009 0.000 0.749 371 E HN 0.423 nan 8.360 nan 0.000 0.450 372 R N -0.297 120.202 120.500 -0.002 0.000 2.083 372 R HA -0.171 4.170 4.340 0.001 0.000 0.237 372 R C 2.407 178.748 176.300 0.069 0.000 1.137 372 R CA 1.193 57.306 56.100 0.022 0.000 0.951 372 R CB -0.325 30.000 30.300 0.042 0.000 0.851 372 R HN 0.225 nan 8.270 nan 0.000 0.434 373 L N 0.393 121.655 121.223 0.065 0.000 2.043 373 L HA -0.224 4.116 4.340 0.001 0.000 0.212 373 L C 2.179 179.079 176.870 0.051 0.000 1.075 373 L CA 1.970 56.870 54.840 0.100 0.000 0.752 373 L CB -1.259 40.790 42.059 -0.016 0.000 0.891 373 L HN 0.246 nan 8.230 nan 0.000 0.432 374 T N -1.095 113.395 114.554 -0.108 0.000 2.812 374 T HA -0.174 4.177 4.350 0.001 0.000 0.264 374 T C 1.942 176.535 174.700 -0.179 0.000 1.042 374 T CA 1.425 63.323 62.100 -0.335 0.000 1.140 374 T CB 0.122 68.708 68.868 -0.470 0.000 0.870 374 T HN 0.284 nan 8.240 nan 0.000 0.445 375 K N 0.966 121.315 120.400 -0.086 0.000 2.021 375 K HA -0.049 4.271 4.320 0.001 0.000 0.205 375 K C 2.115 178.674 176.600 -0.069 0.000 1.047 375 K CA 1.234 57.491 56.287 -0.049 0.000 0.943 375 K CB 0.036 32.514 32.500 -0.035 0.000 0.725 375 K HN 0.350 nan 8.250 nan 0.000 0.439 376 E N -0.820 119.316 120.200 -0.106 0.000 2.112 376 E HA -0.086 4.264 4.350 0.001 0.000 0.190 376 E C 1.417 177.720 176.600 -0.494 0.000 0.979 376 E CA 0.897 57.092 56.400 -0.341 0.000 0.814 376 E CB 0.115 29.471 29.700 -0.573 0.000 0.762 376 E HN 0.314 nan 8.360 nan 0.000 0.460 377 F N -0.029 119.927 119.950 0.010 0.000 2.706 377 F HA 0.235 4.763 4.527 0.000 0.000 0.308 377 F C 0.563 176.477 175.800 0.190 0.000 1.095 377 F CA -0.195 57.864 58.000 0.100 0.000 1.244 377 F CB 0.729 39.687 39.000 -0.071 0.000 1.063 377 F HN -0.310 nan 8.300 nan 0.000 0.582 378 S N 1.255 117.082 115.700 0.213 0.000 3.749 378 S HA -0.209 4.262 4.470 0.001 0.000 0.348 378 S C -0.096 174.699 174.600 0.324 0.000 1.045 378 S CA 0.152 58.496 58.200 0.239 0.000 1.051 378 S CB -1.938 61.456 63.200 0.323 0.000 0.898 378 S HN 0.298 nan 8.310 nan 0.000 0.472 379 I N 1.828 122.471 120.570 0.122 0.000 2.354 379 I HA 0.380 4.551 4.170 0.001 0.000 0.286 379 I C -0.351 175.744 176.117 -0.036 0.000 1.007 379 I CA -0.473 60.931 61.300 0.173 0.000 1.167 379 I CB 0.843 38.919 38.000 0.126 0.000 1.320 379 I HN 0.164 nan 8.210 nan 0.000 0.458 380 Y N 7.643 128.044 120.300 0.168 0.000 2.326 380 Y HA 0.611 5.162 4.550 0.001 0.000 0.337 380 Y C 0.405 176.344 175.900 0.065 0.000 1.023 380 Y CA -0.613 57.565 58.100 0.130 0.000 1.143 380 Y CB 1.096 39.670 38.460 0.189 0.000 1.183 380 Y HN 0.441 nan 8.280 nan 0.000 0.485 381 M N 0.129 119.819 119.600 0.150 0.000 2.683 381 M HA 0.631 5.112 4.480 0.001 0.000 0.274 381 M C -0.666 175.699 176.300 0.109 0.000 1.272 381 M CA -1.124 54.245 55.300 0.116 0.000 0.833 381 M CB 1.965 34.613 32.600 0.080 0.000 1.708 381 M HN 0.480 nan 8.290 nan 0.000 0.463 382 T N -1.024 113.591 114.554 0.101 0.000 2.898 382 T HA 0.288 4.638 4.350 0.001 0.000 0.301 382 T C 0.823 175.564 174.700 0.068 0.000 1.049 382 T CA -0.607 61.544 62.100 0.086 0.000 1.095 382 T CB 0.783 69.698 68.868 0.079 0.000 0.976 382 T HN 0.708 nan 8.240 nan 0.000 0.539 383 K N 1.185 121.620 120.400 0.057 0.000 2.280 383 K HA -0.096 4.224 4.320 0.001 0.000 0.202 383 K C 1.501 178.119 176.600 0.030 0.000 1.047 383 K CA 1.263 57.572 56.287 0.038 0.000 0.942 383 K CB -0.504 32.017 32.500 0.034 0.000 0.739 383 K HN 0.876 nan 8.250 nan 0.000 0.457 384 D N -0.793 119.641 120.400 0.055 0.000 2.363 384 D HA -0.008 4.632 4.640 0.001 0.000 0.226 384 D C 1.111 177.381 176.300 -0.050 0.000 1.020 384 D CA 0.834 54.870 54.000 0.059 0.000 0.892 384 D CB -0.134 40.785 40.800 0.200 0.000 0.900 384 D HN 0.212 nan 8.370 nan 0.000 0.531 385 G N 0.410 109.195 108.800 -0.026 0.000 2.157 385 G HA2 -0.339 3.621 3.960 0.001 0.000 0.248 385 G HA3 -0.339 3.621 3.960 0.001 0.000 0.248 385 G C 0.249 175.157 174.900 0.012 0.000 0.979 385 G CA -0.015 45.045 45.100 -0.065 0.000 0.650 385 G HN 0.613 nan 8.290 nan 0.000 0.529 386 R N 0.683 121.267 120.500 0.140 0.000 2.389 386 R HA 0.579 4.920 4.340 0.001 0.000 0.295 386 R C 0.622 177.029 176.300 0.177 0.000 1.075 386 R CA -0.003 56.247 56.100 0.250 0.000 1.005 386 R CB 0.102 30.506 30.300 0.173 0.000 0.987 386 R HN 0.749 nan 8.270 nan 0.000 0.452 387 I N -0.052 120.648 120.570 0.217 0.000 2.828 387 I HA 0.396 4.566 4.170 0.001 0.000 0.302 387 I C -0.709 175.577 176.117 0.281 0.000 1.101 387 I CA -0.768 60.646 61.300 0.190 0.000 1.031 387 I CB 2.417 40.479 38.000 0.104 0.000 1.231 387 I HN 0.460 nan 8.210 nan 0.000 0.427 388 S N 3.748 119.579 115.700 0.218 0.000 2.404 388 S HA 0.267 4.738 4.470 0.001 0.000 0.309 388 S C 0.578 175.175 174.600 -0.005 0.000 1.076 388 S CA -0.529 57.734 58.200 0.106 0.000 1.095 388 S CB 1.217 64.444 63.200 0.044 0.000 0.972 388 S HN 0.684 nan 8.310 nan 0.000 0.484 389 V N 5.836 125.730 119.914 -0.034 0.000 2.871 389 V HA 0.034 4.155 4.120 0.001 0.000 0.256 389 V C 2.420 178.481 176.094 -0.054 0.000 1.082 389 V CA 2.059 64.341 62.300 -0.031 0.000 1.105 389 V CB -0.922 30.897 31.823 -0.007 0.000 0.713 389 V HN 0.994 nan 8.190 nan 0.000 0.473 390 A N 0.232 122.990 122.820 -0.103 0.000 1.948 390 A HA -0.126 4.195 4.320 0.001 0.000 0.220 390 A C 2.120 179.636 177.584 -0.113 0.000 1.177 390 A CA 1.928 53.930 52.037 -0.058 0.000 0.636 390 A CB -1.009 17.919 19.000 -0.120 0.000 0.815 390 A HN 0.681 nan 8.150 nan 0.000 0.449 391 G N -1.212 107.518 108.800 -0.117 0.000 3.233 391 G HA2 0.398 4.358 3.960 0.001 0.000 0.227 391 G HA3 0.398 4.358 3.960 0.001 0.000 0.227 391 G C 0.167 175.002 174.900 -0.109 0.000 1.175 391 G CA 0.189 45.205 45.100 -0.140 0.000 0.781 391 G HN 0.242 nan 8.290 nan 0.000 0.542 392 V N 0.619 120.482 119.914 -0.085 0.000 2.644 392 V HA 0.718 4.838 4.120 0.001 0.000 0.295 392 V C 0.404 176.457 176.094 -0.068 0.000 1.053 392 V CA -0.394 61.874 62.300 -0.053 0.000 0.987 392 V CB 1.316 33.120 31.823 -0.033 0.000 1.006 392 V HN 0.365 nan 8.190 nan 0.000 0.472 393 A N 2.704 125.496 122.820 -0.046 0.000 2.430 393 A HA 0.632 4.952 4.320 0.001 0.000 0.300 393 A C 1.029 178.597 177.584 -0.026 0.000 1.124 393 A CA -0.099 51.908 52.037 -0.051 0.000 0.766 393 A CB 1.444 20.410 19.000 -0.058 0.000 1.328 393 A HN 0.750 nan 8.150 nan 0.000 0.424 394 S N 0.537 116.222 115.700 -0.025 0.000 2.402 394 S HA -0.197 4.273 4.470 0.001 0.000 0.233 394 S C 1.843 176.440 174.600 -0.005 0.000 1.030 394 S CA 2.149 60.341 58.200 -0.014 0.000 1.003 394 S CB -0.398 62.794 63.200 -0.013 0.000 0.813 394 S HN 1.030 nan 8.310 nan 0.000 0.477 395 S N 2.297 117.993 115.700 -0.006 0.000 2.515 395 S HA -0.022 4.449 4.470 0.001 0.000 0.231 395 S C 1.031 175.641 174.600 0.017 0.000 0.987 395 S CA 0.824 59.024 58.200 -0.000 0.000 0.936 395 S CB -0.358 62.836 63.200 -0.010 0.000 0.766 395 S HN 0.788 nan 8.310 nan 0.000 0.528 396 N N -0.186 118.531 118.700 0.028 0.000 2.184 396 N HA 0.150 4.891 4.740 0.001 0.000 0.234 396 N C 0.787 176.351 175.510 0.090 0.000 1.282 396 N CA 0.048 53.148 53.050 0.083 0.000 0.877 396 N CB -0.151 38.377 38.487 0.068 0.000 1.184 396 N HN 0.183 nan 8.380 nan 0.000 0.510 397 V N 0.534 120.470 119.914 0.036 0.000 2.358 397 V HA 0.018 4.138 4.120 0.001 0.000 0.246 397 V C 2.005 178.104 176.094 0.009 0.000 1.047 397 V CA 2.396 64.699 62.300 0.005 0.000 1.035 397 V CB -0.928 30.884 31.823 -0.018 0.000 0.658 397 V HN 0.365 nan 8.190 nan 0.000 0.452 398 G N -1.218 107.602 108.800 0.034 0.000 2.514 398 G HA2 -0.394 3.566 3.960 0.001 0.000 0.217 398 G HA3 -0.394 3.566 3.960 0.001 0.000 0.217 398 G C 1.531 176.478 174.900 0.079 0.000 1.198 398 G CA 1.428 46.552 45.100 0.041 0.000 0.780 398 G HN 0.639 nan 8.290 nan 0.000 0.565 399 Y N 0.943 121.246 120.300 0.005 0.000 2.081 399 Y HA -0.179 4.372 4.550 0.001 0.000 0.280 399 Y C 2.565 178.449 175.900 -0.027 0.000 1.163 399 Y CA 1.926 60.046 58.100 0.034 0.000 1.135 399 Y CB -0.535 37.957 38.460 0.054 0.000 0.970 399 Y HN 0.156 nan 8.280 nan 0.000 0.498 400 L N 0.824 122.027 121.223 -0.032 0.000 1.990 400 L HA -0.211 4.129 4.340 0.001 0.000 0.213 400 L C 2.457 179.159 176.870 -0.280 0.000 1.072 400 L CA 2.454 57.192 54.840 -0.170 0.000 0.755 400 L CB -1.559 40.465 42.059 -0.059 0.000 0.889 400 L HN 0.307 nan 8.230 nan 0.000 0.432 401 A N -1.597 121.104 122.820 -0.197 0.000 1.902 401 A HA -0.303 4.017 4.320 0.001 0.000 0.217 401 A C 2.308 179.779 177.584 -0.189 0.000 1.181 401 A CA 1.799 53.703 52.037 -0.222 0.000 0.623 401 A CB -1.086 17.819 19.000 -0.158 0.000 0.818 401 A HN 0.768 nan 8.150 nan 0.000 0.443 402 H N -0.014 118.915 119.070 -0.236 0.000 2.387 402 H HA 0.083 4.639 4.556 0.001 0.000 0.299 402 H C 2.098 177.205 175.328 -0.369 0.000 1.090 402 H CA 1.752 57.688 56.048 -0.186 0.000 1.332 402 H CB -0.263 29.412 29.762 -0.145 0.000 1.386 402 H HN 0.375 nan 8.280 nan 0.000 0.516 403 A N 0.720 123.036 122.820 -0.839 0.000 1.855 403 A HA -0.067 4.253 4.320 0.001 0.000 0.215 403 A C 2.599 179.704 177.584 -0.799 0.000 1.191 403 A CA 1.469 52.639 52.037 -1.446 0.000 0.613 403 A CB -0.861 17.258 19.000 -1.469 0.000 0.829 403 A HN 0.483 nan 8.150 nan 0.000 0.442 404 I N -0.961 119.287 120.570 -0.536 0.000 2.151 404 I HA -0.344 3.826 4.170 0.001 0.000 0.243 404 I C 2.583 178.576 176.117 -0.206 0.000 1.080 404 I CA 2.059 63.148 61.300 -0.351 0.000 1.339 404 I CB -0.500 37.237 38.000 -0.437 0.000 1.039 404 I HN 0.609 nan 8.210 nan 0.000 0.409 405 H N 1.060 119.953 119.070 -0.296 0.000 2.290 405 H HA -0.095 4.461 4.556 0.001 0.000 0.298 405 H C 1.399 176.649 175.328 -0.131 0.000 1.087 405 H CA 1.214 57.178 56.048 -0.139 0.000 1.291 405 H CB -0.159 29.521 29.762 -0.136 0.000 1.369 405 H HN 0.169 nan 8.280 nan 0.000 0.492 409 T N -0.758 113.787 114.554 -0.014 0.000 2.964 409 T HA 0.209 4.559 4.350 0.001 0.000 0.249 409 T C 0.867 175.650 174.700 0.138 0.000 1.000 409 T CA 0.368 62.511 62.100 0.071 0.000 0.992 409 T CB 0.555 69.556 68.868 0.222 0.000 1.087 409 T HN 0.342 nan 8.240 nan 0.000 0.489 410 K N 0.000 120.422 120.400 0.037 0.000 2.780 410 K HA 0.000 4.320 4.320 0.001 0.000 0.191 410 K CA 0.000 56.294 56.287 0.011 0.000 0.838 410 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543