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 1tat_1_B 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 SQSYAKNMGL 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 0.000 174.489 174.600 -0.186 0.000 1.055 3 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 3 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 4 S N 2.420 118.007 115.700 -0.188 0.000 3.516 4 S HA 0.558 5.028 4.470 -0.001 0.000 0.288 4 S C 0.455 174.836 174.600 -0.365 0.000 1.051 4 S CA -0.903 57.067 58.200 -0.383 0.000 1.109 4 S CB 0.090 63.119 63.200 -0.285 0.000 1.338 4 S HN 0.803 nan 8.310 nan 0.000 0.743 5 W N 0.384 121.495 121.300 -0.315 0.000 2.381 5 W HA 0.012 4.672 4.660 -0.001 0.000 0.321 5 W C 1.190 177.380 176.519 -0.548 0.000 1.196 5 W CA 0.377 57.317 57.345 -0.675 0.000 1.304 5 W CB -0.184 28.515 29.460 -1.268 0.000 1.166 5 W HN 0.615 nan 8.180 nan 0.000 0.473 6 W N 0.724 122.227 121.300 0.338 0.000 3.223 6 W HA 0.116 4.775 4.660 -0.000 0.000 0.389 6 W C 2.124 178.616 176.519 -0.045 0.000 1.118 6 W CA 0.186 57.556 57.345 0.043 0.000 1.902 6 W CB -0.525 28.953 29.460 0.029 0.000 1.094 6 W HN -0.206 nan 8.180 nan 0.000 0.666 7 S N -0.131 115.699 115.700 0.216 0.000 2.400 7 S HA -0.323 4.147 4.470 -0.001 0.000 0.232 7 S C 1.437 176.124 174.600 0.146 0.000 1.025 7 S CA 1.859 60.150 58.200 0.152 0.000 0.993 7 S CB -0.891 62.384 63.200 0.126 0.000 0.808 7 S HN 0.670 nan 8.310 nan 0.000 0.478 8 H N 0.157 119.308 119.070 0.135 0.000 2.512 8 H HA 0.435 4.991 4.556 -0.000 0.000 0.279 8 H C 0.359 175.764 175.328 0.129 0.000 0.999 8 H CA 0.122 56.240 56.048 0.115 0.000 1.283 8 H CB -0.543 29.282 29.762 0.104 0.000 1.421 8 H HN 0.197 nan 8.280 nan 0.000 0.554 9 V N 3.050 122.765 119.914 -0.332 0.000 2.485 9 V HA -0.017 4.103 4.120 -0.001 0.000 0.287 9 V C 0.139 176.211 176.094 -0.035 0.000 1.022 9 V CA 0.141 62.347 62.300 -0.157 0.000 1.067 9 V CB 0.344 32.071 31.823 -0.160 0.000 0.967 9 V HN 0.516 nan 8.190 nan 0.000 0.479 10 E N 3.790 123.990 120.200 -0.001 0.000 2.314 10 E HA 0.424 4.774 4.350 -0.001 0.000 0.262 10 E C -0.146 176.451 176.600 -0.004 0.000 1.093 10 E CA -0.951 55.455 56.400 0.009 0.000 0.908 10 E CB 0.866 30.580 29.700 0.023 0.000 1.091 10 E HN 0.614 nan 8.360 nan 0.000 0.425 11 M N 1.916 121.516 119.600 0.000 0.000 2.251 11 M HA 0.183 4.662 4.480 -0.001 0.000 0.346 11 M C 0.005 176.301 176.300 -0.007 0.000 1.499 11 M CA 0.264 55.560 55.300 -0.006 0.000 1.128 11 M CB 0.249 32.849 32.600 0.000 0.000 1.809 11 M HN 0.542 nan 8.290 nan 0.000 0.464 12 G N 5.517 114.308 108.800 -0.015 0.000 2.537 12 G HA2 0.634 4.593 3.960 -0.001 0.000 0.273 12 G HA3 0.634 4.593 3.960 -0.001 0.000 0.273 12 G C -2.642 172.252 174.900 -0.011 0.000 1.189 12 G CA -1.127 43.965 45.100 -0.014 0.000 0.881 12 G HN 0.610 nan 8.290 nan 0.000 0.535 13 P HA 0.442 nan 4.420 nan 0.000 0.281 13 P C -2.537 174.759 177.300 -0.007 0.000 1.281 13 P CA -1.388 61.708 63.100 -0.005 0.000 0.811 13 P CB 0.293 31.990 31.700 -0.005 0.000 1.154 14 P HA 0.246 nan 4.420 nan 0.000 0.284 14 P C -0.688 176.613 177.300 0.001 0.000 1.253 14 P CA -0.114 62.990 63.100 0.006 0.000 0.800 14 P CB 0.139 31.852 31.700 0.022 0.000 0.961 15 D N 3.375 123.773 120.400 -0.003 0.000 2.531 15 D HA -0.034 4.606 4.640 -0.001 0.000 0.239 15 D C -1.229 175.071 176.300 -0.000 0.000 1.144 15 D CA -0.891 53.101 54.000 -0.014 0.000 0.869 15 D CB 0.534 41.327 40.800 -0.010 0.000 1.160 15 D HN 0.151 nan 8.370 nan 0.000 0.484 16 P HA -0.148 nan 4.420 nan 0.000 0.217 16 P C 0.835 178.143 177.300 0.014 0.000 1.148 16 P CA 1.201 64.296 63.100 -0.007 0.000 0.828 16 P CB 0.189 31.869 31.700 -0.033 0.000 0.783 17 I N -2.151 118.427 120.570 0.013 0.000 3.325 17 I HA -0.039 4.131 4.170 -0.001 0.000 0.237 17 I C 2.406 178.563 176.117 0.066 0.000 1.068 17 I CA 0.338 61.669 61.300 0.052 0.000 1.511 17 I CB -1.062 36.989 38.000 0.086 0.000 1.409 17 I HN -0.202 nan 8.210 nan 0.000 0.464 18 L N 1.394 122.652 121.223 0.060 0.000 2.089 18 L HA -0.215 4.125 4.340 -0.001 0.000 0.213 18 L C 2.451 179.354 176.870 0.055 0.000 1.079 18 L CA 1.948 56.822 54.840 0.057 0.000 0.758 18 L CB -1.223 40.864 42.059 0.048 0.000 0.891 18 L HN 0.436 nan 8.230 nan 0.000 0.433 19 G N -1.176 107.655 108.800 0.051 0.000 2.679 19 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.212 19 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.212 19 G C 1.524 176.484 174.900 0.100 0.000 1.137 19 G CA 0.354 45.491 45.100 0.061 0.000 0.787 19 G HN 0.229 nan 8.290 nan 0.000 0.534 20 V N 0.726 120.709 119.914 0.115 0.000 2.453 20 V HA -0.127 3.992 4.120 -0.001 0.000 0.247 20 V C 3.052 179.256 176.094 0.184 0.000 1.048 20 V CA 2.166 64.577 62.300 0.185 0.000 1.049 20 V CB -0.655 31.271 31.823 0.173 0.000 0.672 20 V HN 0.351 nan 8.190 nan 0.000 0.457 21 T N -0.386 114.232 114.554 0.105 0.000 2.788 21 T HA -0.219 4.130 4.350 -0.001 0.000 0.268 21 T C 1.777 176.568 174.700 0.152 0.000 1.044 21 T CA 1.643 63.796 62.100 0.089 0.000 1.139 21 T CB -0.200 68.684 68.868 0.027 0.000 0.867 21 T HN 0.566 nan 8.240 nan 0.000 0.454 22 E N 0.896 121.157 120.200 0.102 0.000 2.033 22 E HA -0.171 4.179 4.350 -0.001 0.000 0.199 22 E C 2.588 179.224 176.600 0.060 0.000 1.011 22 E CA 1.243 57.687 56.400 0.072 0.000 0.815 22 E CB -0.257 29.478 29.700 0.059 0.000 0.755 22 E HN 0.494 nan 8.360 nan 0.000 0.451 23 A N 0.865 123.744 122.820 0.098 0.000 1.902 23 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 23 A C 2.008 179.547 177.584 -0.075 0.000 1.181 23 A CA 1.357 53.459 52.037 0.108 0.000 0.623 23 A CB -0.848 18.320 19.000 0.279 0.000 0.818 23 A HN 0.392 nan 8.150 nan 0.000 0.443 24 F N 1.286 121.021 119.950 -0.357 0.000 2.091 24 F HA -0.233 4.293 4.527 -0.001 0.000 0.299 24 F C 2.096 177.634 175.800 -0.435 0.000 1.103 24 F CA 2.365 59.885 58.000 -0.801 0.000 1.228 24 F CB -0.197 38.496 39.000 -0.512 0.000 0.984 24 F HN 0.153 nan 8.300 nan 0.000 0.477 25 K N -0.031 120.190 120.400 -0.297 0.000 2.209 25 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 25 K C 2.121 178.542 176.600 -0.299 0.000 1.048 25 K CA 1.238 57.345 56.287 -0.300 0.000 0.940 25 K CB -0.295 32.192 32.500 -0.021 0.000 0.729 25 K HN 0.369 nan 8.250 nan 0.000 0.451 26 R N 1.019 121.383 120.500 -0.226 0.000 2.240 26 R HA -0.014 4.326 4.340 -0.001 0.000 0.203 26 R C 0.413 176.608 176.300 -0.174 0.000 1.011 26 R CA 0.147 56.158 56.100 -0.148 0.000 1.007 26 R CB 0.007 30.268 30.300 -0.064 0.000 0.911 26 R HN 0.130 nan 8.270 nan 0.000 0.468 27 D N 1.174 121.406 120.400 -0.280 0.000 2.363 27 D HA -0.061 4.579 4.640 -0.001 0.000 0.263 27 D C 1.061 177.244 176.300 -0.195 0.000 1.258 27 D CA 0.388 54.267 54.000 -0.202 0.000 0.907 27 D CB 1.307 41.979 40.800 -0.213 0.000 1.107 27 D HN 0.170 nan 8.370 nan 0.000 0.495 28 T N 1.230 115.726 114.554 -0.097 0.000 3.072 28 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 28 T C 0.968 175.633 174.700 -0.058 0.000 1.127 28 T CA -0.248 61.804 62.100 -0.080 0.000 1.107 28 T CB -0.050 68.788 68.868 -0.051 0.000 0.910 28 T HN 0.222 nan 8.240 nan 0.000 0.513 29 N N 2.199 120.881 118.700 -0.031 0.000 2.454 29 N HA 0.016 4.756 4.740 -0.001 0.000 0.260 29 N C 1.155 176.651 175.510 -0.024 0.000 1.218 29 N CA 0.607 53.657 53.050 0.001 0.000 0.904 29 N CB 1.314 39.842 38.487 0.068 0.000 1.065 29 N HN 0.477 nan 8.380 nan 0.000 0.462 30 S N 2.690 118.374 115.700 -0.027 0.000 2.562 30 S HA 0.054 4.524 4.470 -0.001 0.000 0.221 30 S C 1.111 175.678 174.600 -0.055 0.000 0.975 30 S CA 0.465 58.640 58.200 -0.042 0.000 0.918 30 S CB 0.199 63.375 63.200 -0.040 0.000 0.772 30 S HN 0.536 nan 8.310 nan 0.000 0.531 31 K N 1.948 122.312 120.400 -0.061 0.000 2.404 31 K HA 0.148 4.468 4.320 -0.001 0.000 0.194 31 K C 0.552 177.117 176.600 -0.059 0.000 1.023 31 K CA -0.070 56.111 56.287 -0.178 0.000 1.094 31 K CB 0.170 32.519 32.500 -0.252 0.000 0.841 31 K HN 0.612 nan 8.250 nan 0.000 0.523 32 K N 0.895 121.350 120.400 0.091 0.000 2.469 32 K HA 0.037 4.357 4.320 -0.001 0.000 0.274 32 K C -0.375 176.426 176.600 0.334 0.000 0.983 32 K CA 0.593 57.031 56.287 0.251 0.000 0.974 32 K CB 0.523 33.117 32.500 0.157 0.000 0.913 32 K HN -0.096 nan 8.250 nan 0.000 0.493 33 M N 2.425 122.306 119.600 0.469 0.000 2.446 33 M HA 0.187 4.666 4.480 -0.001 0.000 0.294 33 M C -1.008 175.435 176.300 0.238 0.000 1.158 33 M CA -0.584 54.907 55.300 0.318 0.000 0.899 33 M CB 2.448 35.196 32.600 0.247 0.000 1.687 33 M HN 0.825 nan 8.290 nan 0.000 0.455 34 N N 3.970 122.539 118.700 -0.218 0.000 2.626 34 N HA 0.395 5.135 4.740 -0.001 0.000 0.242 34 N C -0.971 174.443 175.510 -0.159 0.000 1.005 34 N CA -0.277 52.527 53.050 -0.410 0.000 0.905 34 N CB 0.786 38.377 38.487 -1.495 0.000 1.128 34 N HN 0.718 nan 8.380 nan 0.000 0.512 35 L N 3.090 124.327 121.223 0.025 0.000 2.848 35 L HA 0.356 4.696 4.340 -0.001 0.000 0.240 35 L C 1.810 178.743 176.870 0.104 0.000 1.232 35 L CA -0.394 54.481 54.840 0.058 0.000 1.031 35 L CB 0.286 42.395 42.059 0.082 0.000 1.338 35 L HN 0.593 nan 8.230 nan 0.000 0.509 36 G N 0.293 109.139 108.800 0.076 0.000 2.752 36 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.209 36 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.209 36 G C 0.621 175.605 174.900 0.140 0.000 1.392 36 G CA 0.251 45.415 45.100 0.106 0.000 0.873 36 G HN 0.039 nan 8.290 nan 0.000 0.586 37 V N 0.876 120.855 119.914 0.109 0.000 3.185 37 V HA 0.557 4.677 4.120 -0.001 0.000 0.305 37 V C 0.952 177.167 176.094 0.201 0.000 1.090 37 V CA 0.157 62.559 62.300 0.170 0.000 1.107 37 V CB 1.187 33.068 31.823 0.096 0.000 1.061 37 V HN 0.541 nan 8.190 nan 0.000 0.480 38 G N 4.212 113.187 108.800 0.292 0.000 2.696 38 G HA2 0.667 4.627 3.960 -0.001 0.000 0.329 38 G HA3 0.667 4.627 3.960 -0.001 0.000 0.329 38 G C -0.350 174.579 174.900 0.048 0.000 0.973 38 G CA 0.268 45.438 45.100 0.116 0.000 1.257 38 G HN 1.378 nan 8.290 nan 0.000 0.456 39 A N 2.545 125.335 122.820 -0.050 0.000 2.359 39 A HA 0.625 4.945 4.320 -0.001 0.000 0.303 39 A C -1.297 176.279 177.584 -0.014 0.000 1.066 39 A CA -0.769 51.169 52.037 -0.164 0.000 0.730 39 A CB 1.285 20.020 19.000 -0.441 0.000 1.211 39 A HN 0.689 nan 8.150 nan 0.000 0.439 40 Y N 3.335 123.656 120.300 0.036 0.000 2.319 40 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 40 Y C 0.341 176.287 175.900 0.076 0.000 1.133 40 Y CA 0.044 58.185 58.100 0.068 0.000 1.265 40 Y CB 0.609 39.173 38.460 0.174 0.000 1.218 40 Y HN 0.638 nan 8.280 nan 0.000 0.508 41 R N 4.112 124.346 120.500 -0.444 0.000 2.720 41 R HA 0.245 4.585 4.340 -0.001 0.000 0.272 41 R C -0.501 175.300 176.300 -0.831 0.000 0.991 41 R CA -0.740 55.115 56.100 -0.407 0.000 1.010 41 R CB 1.139 31.264 30.300 -0.291 0.000 1.141 41 R HN 0.879 nan 8.270 nan 0.000 0.494 42 D N -0.748 119.431 120.400 -0.369 0.000 2.511 42 D HA 0.046 4.686 4.640 -0.001 0.000 0.283 42 D C 0.362 176.529 176.300 -0.222 0.000 1.198 42 D CA -0.378 53.435 54.000 -0.311 0.000 1.097 42 D CB 0.079 40.845 40.800 -0.056 0.000 1.160 42 D HN 0.229 nan 8.370 nan 0.000 0.589 43 D N -1.815 118.515 120.400 -0.115 0.000 2.310 43 D HA -0.035 4.605 4.640 -0.001 0.000 0.212 43 D C 0.376 176.643 176.300 -0.055 0.000 0.965 43 D CA 0.598 54.552 54.000 -0.077 0.000 0.879 43 D CB -0.103 40.670 40.800 -0.045 0.000 0.921 43 D HN 0.247 nan 8.370 nan 0.000 0.510 44 N N -0.677 117.997 118.700 -0.043 0.000 2.235 44 N HA 0.145 4.885 4.740 -0.001 0.000 0.209 44 N C 1.043 176.532 175.510 -0.035 0.000 1.122 44 N CA 0.574 53.608 53.050 -0.027 0.000 0.845 44 N CB 1.233 39.717 38.487 -0.004 0.000 1.004 44 N HN 0.121 nan 8.380 nan 0.000 0.499 45 G N 1.138 109.899 108.800 -0.065 0.000 2.153 45 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.252 45 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.252 45 G C 0.065 174.934 174.900 -0.052 0.000 0.994 45 G CA 0.269 45.327 45.100 -0.070 0.000 0.698 45 G HN 0.313 nan 8.290 nan 0.000 0.521 46 K N 0.527 120.908 120.400 -0.031 0.000 2.095 46 K HA 0.516 4.836 4.320 -0.001 0.000 0.252 46 K C -2.468 174.153 176.600 0.036 0.000 0.977 46 K CA -2.177 54.116 56.287 0.010 0.000 0.900 46 K CB 1.373 33.898 32.500 0.042 0.000 1.060 46 K HN -0.068 nan 8.250 nan 0.000 0.449 47 P HA -0.032 nan 4.420 nan 0.000 0.271 47 P C -1.485 175.941 177.300 0.211 0.000 1.216 47 P CA 0.174 63.336 63.100 0.103 0.000 0.771 47 P CB 0.227 31.963 31.700 0.060 0.000 0.864 48 Y N 3.658 124.062 120.300 0.173 0.000 2.328 48 Y HA 0.417 4.966 4.550 -0.001 0.000 0.333 48 Y C -1.021 175.017 175.900 0.229 0.000 0.958 48 Y CA -0.891 57.336 58.100 0.213 0.000 1.167 48 Y CB 1.216 39.873 38.460 0.330 0.000 1.151 48 Y HN 0.027 nan 8.280 nan 0.000 0.470 49 V N 8.139 127.881 119.914 -0.286 0.000 2.348 49 V HA 0.178 4.297 4.120 -0.001 0.000 0.270 49 V C -0.030 175.646 176.094 -0.697 0.000 1.037 49 V CA -0.770 61.352 62.300 -0.298 0.000 0.872 49 V CB 0.405 32.136 31.823 -0.153 0.000 1.002 49 V HN 0.654 nan 8.190 nan 0.000 0.464 50 L N 4.954 125.849 121.223 -0.546 0.000 2.536 50 L HA 0.002 4.341 4.340 -0.001 0.000 0.294 50 L C 1.840 178.588 176.870 -0.204 0.000 1.257 50 L CA 0.926 55.545 54.840 -0.369 0.000 0.850 50 L CB 0.016 42.097 42.059 0.038 0.000 1.105 50 L HN 0.598 nan 8.230 nan 0.000 0.517 51 N N 0.911 119.567 118.700 -0.073 0.000 2.171 51 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 51 N C 1.691 177.199 175.510 -0.002 0.000 1.021 51 N CA 1.703 54.739 53.050 -0.022 0.000 0.854 51 N CB -0.223 38.288 38.487 0.040 0.000 0.994 51 N HN 0.884 nan 8.380 nan 0.000 0.426 52 C N 0.418 119.740 119.300 0.036 0.000 2.419 52 C HA 0.052 4.512 4.460 -0.001 0.000 0.281 52 C C 2.819 177.787 174.990 -0.037 0.000 1.336 52 C CA -0.237 58.792 59.018 0.018 0.000 1.770 52 C CB -1.420 26.355 27.740 0.059 0.000 1.929 52 C HN 0.083 nan 8.230 nan 0.000 0.509 53 V N 1.760 121.641 119.914 -0.055 0.000 2.261 53 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 53 V C 3.073 179.126 176.094 -0.069 0.000 1.047 53 V CA 2.068 64.318 62.300 -0.082 0.000 1.015 53 V CB -0.718 31.055 31.823 -0.082 0.000 0.642 53 V HN 0.438 nan 8.190 nan 0.000 0.446 54 R N 0.746 121.209 120.500 -0.062 0.000 2.083 54 R HA -0.142 4.198 4.340 -0.001 0.000 0.237 54 R C 2.257 178.534 176.300 -0.038 0.000 1.137 54 R CA 1.490 57.561 56.100 -0.049 0.000 0.951 54 R CB -0.719 29.554 30.300 -0.045 0.000 0.851 54 R HN 0.558 nan 8.270 nan 0.000 0.434 55 K N 0.341 120.723 120.400 -0.031 0.000 2.063 55 K HA -0.058 4.262 4.320 -0.001 0.000 0.208 55 K C 2.139 178.719 176.600 -0.033 0.000 1.048 55 K CA 1.448 57.721 56.287 -0.024 0.000 0.928 55 K CB -0.204 32.288 32.500 -0.013 0.000 0.713 55 K HN 0.144 nan 8.250 nan 0.000 0.442 56 A N 1.897 124.688 122.820 -0.047 0.000 1.930 56 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 56 A C 1.974 179.525 177.584 -0.055 0.000 1.175 56 A CA 1.253 53.256 52.037 -0.057 0.000 0.627 56 A CB -0.343 18.608 19.000 -0.083 0.000 0.815 56 A HN 0.286 nan 8.150 nan 0.000 0.443 57 E N -0.332 119.834 120.200 -0.056 0.000 2.130 57 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 57 E C 2.248 178.825 176.600 -0.039 0.000 0.998 57 E CA 1.158 57.529 56.400 -0.050 0.000 0.806 57 E CB -0.239 29.434 29.700 -0.046 0.000 0.738 57 E HN 0.641 nan 8.360 nan 0.000 0.459 58 A N 0.792 123.592 122.820 -0.033 0.000 1.930 58 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 58 A C 2.103 179.672 177.584 -0.025 0.000 1.176 58 A CA 0.886 52.908 52.037 -0.026 0.000 0.632 58 A CB -0.281 18.706 19.000 -0.021 0.000 0.819 58 A HN 0.127 nan 8.150 nan 0.000 0.445 59 M N -0.822 118.761 119.600 -0.028 0.000 2.394 59 M HA -0.012 4.468 4.480 -0.001 0.000 0.264 59 M C 1.758 178.041 176.300 -0.028 0.000 1.073 59 M CA 1.120 56.405 55.300 -0.025 0.000 1.111 59 M CB -0.542 32.042 32.600 -0.027 0.000 1.401 59 M HN 0.351 nan 8.290 nan 0.000 0.448 60 I N 0.410 120.960 120.570 -0.034 0.000 2.406 60 I HA -0.131 4.039 4.170 -0.001 0.000 0.249 60 I C 2.770 178.870 176.117 -0.029 0.000 1.122 60 I CA 0.982 62.261 61.300 -0.035 0.000 1.431 60 I CB -0.592 37.381 38.000 -0.044 0.000 1.087 60 I HN 0.181 nan 8.210 nan 0.000 0.424 61 A N 0.835 123.639 122.820 -0.027 0.000 1.858 61 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 61 A C 2.492 180.065 177.584 -0.019 0.000 1.190 61 A CA 1.926 53.949 52.037 -0.023 0.000 0.617 61 A CB -1.081 17.906 19.000 -0.022 0.000 0.827 61 A HN 0.392 nan 8.150 nan 0.000 0.443 62 A N -0.943 121.866 122.820 -0.018 0.000 2.121 62 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 62 A C 2.005 179.580 177.584 -0.014 0.000 1.154 62 A CA 1.723 53.752 52.037 -0.015 0.000 0.679 62 A CB -0.358 18.634 19.000 -0.013 0.000 0.795 62 A HN 0.530 nan 8.150 nan 0.000 0.458 63 K N -0.375 120.015 120.400 -0.017 0.000 2.426 63 K HA 0.035 4.355 4.320 -0.001 0.000 0.193 63 K C -0.157 176.433 176.600 -0.015 0.000 1.028 63 K CA 0.027 56.304 56.287 -0.016 0.000 1.047 63 K CB -0.062 32.428 32.500 -0.017 0.000 0.821 63 K HN 0.297 nan 8.250 nan 0.000 0.513 67 D N 0.531 120.918 120.400 -0.022 0.000 2.414 67 D HA 0.386 5.026 4.640 -0.001 0.000 0.259 67 D C -0.405 175.878 176.300 -0.030 0.000 1.269 67 D CA -0.373 53.611 54.000 -0.027 0.000 1.028 67 D CB 0.769 41.553 40.800 -0.026 0.000 1.093 67 D HN 0.641 nan 8.370 nan 0.000 0.545 68 K N -0.608 119.768 120.400 -0.040 0.000 2.792 68 K HA 0.130 4.450 4.320 -0.001 0.000 0.207 68 K C -0.476 176.086 176.600 -0.063 0.000 1.103 68 K CA -0.488 55.773 56.287 -0.043 0.000 1.048 68 K CB 0.649 33.121 32.500 -0.047 0.000 0.777 68 K HN 0.370 nan 8.250 nan 0.000 0.468 69 E N 0.377 120.546 120.200 -0.052 0.000 2.409 69 E HA 0.020 4.370 4.350 -0.001 0.000 0.257 69 E C 0.066 176.675 176.600 0.015 0.000 1.150 69 E CA 0.049 56.407 56.400 -0.070 0.000 0.942 69 E CB 0.361 30.042 29.700 -0.032 0.000 0.979 69 E HN 0.005 nan 8.360 nan 0.000 0.447 70 Y N 0.373 120.676 120.300 0.005 0.000 2.652 70 Y HA -0.083 4.467 4.550 -0.001 0.000 0.344 70 Y C 0.809 176.716 175.900 0.012 0.000 1.254 70 Y CA 0.123 58.230 58.100 0.011 0.000 1.480 70 Y CB 0.026 38.495 38.460 0.015 0.000 1.345 70 Y HN 0.254 nan 8.280 nan 0.000 0.617 71 L N 4.836 126.182 121.223 0.205 0.000 2.387 71 L HA 0.506 4.845 4.340 -0.001 0.000 0.266 71 L C -2.021 174.893 176.870 0.073 0.000 1.059 71 L CA -2.651 52.253 54.840 0.106 0.000 0.801 71 L CB 0.372 42.478 42.059 0.078 0.000 1.223 71 L HN 0.448 nan 8.230 nan 0.000 0.456 72 P HA 0.270 nan 4.420 nan 0.000 0.274 72 P C 1.131 178.449 177.300 0.030 0.000 1.246 72 P CA -0.201 62.921 63.100 0.037 0.000 0.795 72 P CB 0.670 32.395 31.700 0.041 0.000 1.006 73 I N 0.704 121.277 120.570 0.005 0.000 2.118 73 I HA -0.320 3.850 4.170 -0.001 0.000 0.241 73 I C 2.170 178.321 176.117 0.056 0.000 1.070 73 I CA 2.257 63.557 61.300 0.001 0.000 1.327 73 I CB -0.856 37.125 38.000 -0.032 0.000 1.034 73 I HN 0.338 nan 8.210 nan 0.000 0.405 74 A N 0.283 123.138 122.820 0.059 0.000 2.178 74 A HA 0.276 4.595 4.320 -0.001 0.000 0.218 74 A C 1.317 178.980 177.584 0.132 0.000 1.157 74 A CA 1.109 53.201 52.037 0.092 0.000 0.689 74 A CB -1.030 18.013 19.000 0.072 0.000 0.787 74 A HN 0.676 nan 8.150 nan 0.000 0.465 75 G N -2.005 106.866 108.800 0.118 0.000 2.549 75 G HA2 0.089 4.049 3.960 -0.001 0.000 0.404 75 G HA3 0.089 4.049 3.960 -0.001 0.000 0.404 75 G C -0.529 174.445 174.900 0.125 0.000 1.292 75 G CA -0.358 44.821 45.100 0.132 0.000 0.935 75 G HN 1.055 nan 8.290 nan 0.000 0.512 76 L N 1.582 122.886 121.223 0.134 0.000 2.485 76 L HA 0.607 4.947 4.340 -0.001 0.000 0.279 76 L C 2.070 179.047 176.870 0.179 0.000 1.124 76 L CA 1.423 56.337 54.840 0.123 0.000 0.888 76 L CB 0.321 42.429 42.059 0.081 0.000 1.217 76 L HN 1.778 nan 8.230 nan 0.000 0.464 77 A N 3.636 126.527 122.820 0.118 0.000 1.896 77 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 77 A C 1.754 179.404 177.584 0.109 0.000 1.206 77 A CA 2.331 54.428 52.037 0.101 0.000 0.647 77 A CB -0.698 18.341 19.000 0.065 0.000 0.828 77 A HN 0.854 nan 8.150 nan 0.000 0.455 78 D N -1.725 118.738 120.400 0.104 0.000 2.221 78 D HA -0.154 4.485 4.640 -0.001 0.000 0.204 78 D C 1.579 177.946 176.300 0.112 0.000 0.982 78 D CA 1.636 55.691 54.000 0.091 0.000 0.857 78 D CB -0.214 40.626 40.800 0.066 0.000 0.934 78 D HN 0.631 nan 8.370 nan 0.000 0.475 79 F N 1.357 121.296 119.950 -0.019 0.000 2.317 79 F HA -0.013 4.514 4.527 -0.000 0.000 0.293 79 F C 2.384 178.186 175.800 0.003 0.000 1.085 79 F CA 0.816 58.784 58.000 -0.053 0.000 1.390 79 F CB -0.289 38.663 39.000 -0.080 0.000 1.077 79 F HN -0.264 nan 8.300 nan 0.000 0.517 80 T N 1.255 115.782 114.554 -0.045 0.000 2.622 80 T HA -0.228 4.121 4.350 -0.001 0.000 0.266 80 T C 2.184 176.846 174.700 -0.063 0.000 1.047 80 T CA 2.019 64.073 62.100 -0.077 0.000 1.159 80 T CB -0.322 68.610 68.868 0.107 0.000 0.863 80 T HN 0.273 nan 8.240 nan 0.000 0.422 81 R N 0.578 121.107 120.500 0.048 0.000 2.083 81 R HA -0.068 4.271 4.340 -0.001 0.000 0.237 81 R C 2.553 178.882 176.300 0.048 0.000 1.137 81 R CA 1.622 57.814 56.100 0.153 0.000 0.951 81 R CB -0.601 29.810 30.300 0.185 0.000 0.851 81 R HN 0.364 nan 8.270 nan 0.000 0.434 82 A N -0.002 122.780 122.820 -0.065 0.000 1.986 82 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 82 A C 2.232 179.709 177.584 -0.179 0.000 1.171 82 A CA 2.037 53.997 52.037 -0.128 0.000 0.640 82 A CB -0.674 18.241 19.000 -0.141 0.000 0.811 82 A HN 0.467 nan 8.150 nan 0.000 0.451 83 S N -1.050 114.488 115.700 -0.270 0.000 2.387 83 S HA 0.072 4.542 4.470 -0.001 0.000 0.226 83 S C 2.170 176.689 174.600 -0.135 0.000 1.026 83 S CA 1.056 59.139 58.200 -0.194 0.000 0.972 83 S CB -0.307 62.688 63.200 -0.341 0.000 0.814 83 S HN 0.787 nan 8.310 nan 0.000 0.477 84 A N 0.943 123.690 122.820 -0.120 0.000 2.014 84 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 84 A C 1.897 179.329 177.584 -0.252 0.000 1.163 84 A CA 1.613 53.554 52.037 -0.161 0.000 0.652 84 A CB -0.465 18.390 19.000 -0.241 0.000 0.808 84 A HN 0.696 nan 8.150 nan 0.000 0.449 85 E N -0.399 119.577 120.200 -0.374 0.000 2.076 85 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 85 E C 1.839 178.215 176.600 -0.372 0.000 0.979 85 E CA 1.033 57.005 56.400 -0.714 0.000 0.807 85 E CB -0.289 28.938 29.700 -0.789 0.000 0.761 85 E HN 0.364 nan 8.360 nan 0.000 0.454 86 L N 0.748 121.846 121.223 -0.207 0.000 2.079 86 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 86 L C 2.168 178.974 176.870 -0.108 0.000 1.081 86 L CA 2.145 56.932 54.840 -0.088 0.000 0.752 86 L CB -0.522 41.562 42.059 0.041 0.000 0.896 86 L HN 0.279 nan 8.230 nan 0.000 0.433 87 A N -1.143 121.589 122.820 -0.147 0.000 1.850 87 A HA -0.008 4.312 4.320 -0.001 0.000 0.212 87 A C 1.967 179.440 177.584 -0.185 0.000 1.208 87 A CA 1.354 53.298 52.037 -0.156 0.000 0.609 87 A CB -0.746 18.159 19.000 -0.158 0.000 0.860 87 A HN 0.349 nan 8.150 nan 0.000 0.448 88 L N -0.920 120.177 121.223 -0.210 0.000 2.313 88 L HA 0.264 4.604 4.340 -0.001 0.000 0.214 88 L C 1.244 178.004 176.870 -0.182 0.000 1.119 88 L CA 1.172 55.898 54.840 -0.190 0.000 0.809 88 L CB -1.283 40.687 42.059 -0.147 0.000 0.933 88 L HN 0.731 nan 8.230 nan 0.000 0.449 89 G N -0.260 108.398 108.800 -0.236 0.000 2.907 89 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 89 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 89 G C 0.663 175.386 174.900 -0.295 0.000 1.115 89 G CA 0.011 44.984 45.100 -0.211 0.000 0.760 89 G HN 0.406 nan 8.290 nan 0.000 0.620 90 E N 0.980 121.006 120.200 -0.290 0.000 2.160 90 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 90 E C 1.586 178.114 176.600 -0.119 0.000 0.991 90 E CA 1.587 57.809 56.400 -0.297 0.000 0.810 90 E CB -0.017 29.564 29.700 -0.199 0.000 0.742 90 E HN 0.412 nan 8.360 nan 0.000 0.466 91 N N 0.154 118.815 118.700 -0.066 0.000 2.322 91 N HA 0.060 4.800 4.740 -0.001 0.000 0.194 91 N C -0.757 174.762 175.510 0.016 0.000 1.126 91 N CA -0.023 53.022 53.050 -0.007 0.000 0.845 91 N CB 0.639 39.117 38.487 -0.014 0.000 0.976 91 N HN 0.024 nan 8.380 nan 0.000 0.475 92 S N 0.522 116.236 115.700 0.023 0.000 2.488 92 S HA -0.020 4.449 4.470 -0.001 0.000 0.278 92 S C 1.334 175.986 174.600 0.086 0.000 1.259 92 S CA -0.378 57.849 58.200 0.043 0.000 1.061 92 S CB 0.526 63.750 63.200 0.040 0.000 0.910 92 S HN 0.281 nan 8.310 nan 0.000 0.491 93 E N 5.138 125.362 120.200 0.039 0.000 2.048 93 E HA -0.240 4.109 4.350 -0.001 0.000 0.202 93 E C 2.002 178.625 176.600 0.038 0.000 1.021 93 E CA 1.798 58.218 56.400 0.033 0.000 0.825 93 E CB -0.489 29.216 29.700 0.009 0.000 0.756 93 E HN 0.836 nan 8.360 nan 0.000 0.454 94 A N 0.466 123.304 122.820 0.030 0.000 1.917 94 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 94 A C 2.146 179.756 177.584 0.044 0.000 1.182 94 A CA 1.666 53.723 52.037 0.032 0.000 0.633 94 A CB -0.981 18.025 19.000 0.011 0.000 0.819 94 A HN 0.469 nan 8.150 nan 0.000 0.448 95 F N 0.454 120.360 119.950 -0.073 0.000 2.039 95 F HA -0.106 4.421 4.527 -0.001 0.000 0.294 95 F C 2.082 177.902 175.800 0.032 0.000 1.130 95 F CA 2.193 60.119 58.000 -0.123 0.000 1.189 95 F CB -0.141 38.736 39.000 -0.205 0.000 0.983 95 F HN 0.015 nan 8.300 nan 0.000 0.471 96 K N 0.530 121.018 120.400 0.147 0.000 2.152 96 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 96 K C 2.124 178.709 176.600 -0.024 0.000 1.048 96 K CA 1.448 57.788 56.287 0.088 0.000 0.933 96 K CB -1.038 31.541 32.500 0.131 0.000 0.721 96 K HN 0.421 nan 8.250 nan 0.000 0.447 97 S N -1.539 114.144 115.700 -0.028 0.000 2.575 97 S HA 0.183 4.652 4.470 -0.001 0.000 0.215 97 S C 1.371 175.928 174.600 -0.072 0.000 0.966 97 S CA 0.358 58.535 58.200 -0.038 0.000 0.911 97 S CB 0.048 63.237 63.200 -0.019 0.000 0.780 97 S HN 0.365 nan 8.310 nan 0.000 0.514 98 G N 2.370 111.108 108.800 -0.104 0.000 2.168 98 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.263 98 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.263 98 G C 0.582 175.353 174.900 -0.216 0.000 0.977 98 G CA 0.241 45.231 45.100 -0.183 0.000 0.659 98 G HN 0.645 nan 8.290 nan 0.000 0.533 99 R N -0.312 120.153 120.500 -0.058 0.000 2.386 99 R HA 0.339 4.678 4.340 -0.001 0.000 0.216 99 R C 0.689 176.973 176.300 -0.028 0.000 1.119 99 R CA 0.883 56.950 56.100 -0.055 0.000 1.158 99 R CB -0.560 29.734 30.300 -0.009 0.000 1.057 99 R HN 0.771 nan 8.270 nan 0.000 0.489 100 Y N -3.318 116.887 120.300 -0.158 0.000 2.633 100 Y HA 0.766 5.316 4.550 -0.001 0.000 0.339 100 Y C -0.579 175.231 175.900 -0.150 0.000 1.045 100 Y CA -2.095 55.916 58.100 -0.149 0.000 1.098 100 Y CB 1.193 39.572 38.460 -0.136 0.000 1.296 100 Y HN -0.294 nan 8.280 nan 0.000 0.494 101 V N 1.024 120.821 119.914 -0.196 0.000 2.789 101 V HA 0.736 4.856 4.120 -0.001 0.000 0.311 101 V C -0.934 175.132 176.094 -0.046 0.000 1.073 101 V CA -0.681 61.483 62.300 -0.226 0.000 0.921 101 V CB 1.997 33.702 31.823 -0.196 0.000 1.009 101 V HN 0.966 nan 8.190 nan 0.000 0.426 102 T N 2.746 117.304 114.554 0.006 0.000 3.071 102 T HA 0.570 4.920 4.350 -0.001 0.000 0.311 102 T C -0.743 174.001 174.700 0.074 0.000 1.042 102 T CA -0.568 61.561 62.100 0.049 0.000 1.028 102 T CB 1.713 70.657 68.868 0.127 0.000 1.068 102 T HN 0.703 nan 8.240 nan 0.000 0.451 103 V N 1.521 121.508 119.914 0.121 0.000 2.513 103 V HA 0.669 4.788 4.120 -0.001 0.000 0.299 103 V C 0.176 176.410 176.094 0.232 0.000 1.035 103 V CA -1.239 61.159 62.300 0.165 0.000 0.889 103 V CB 1.555 33.486 31.823 0.181 0.000 0.988 103 V HN 0.962 nan 8.190 nan 0.000 0.440 104 Q N 2.372 122.329 119.800 0.263 0.000 2.392 104 Q HA 0.563 4.903 4.340 -0.001 0.000 0.262 104 Q C 0.180 176.347 176.000 0.278 0.000 1.003 104 Q CA 0.657 56.670 55.803 0.349 0.000 0.888 104 Q CB 1.062 29.995 28.738 0.324 0.000 1.260 104 Q HN 1.192 nan 8.270 nan 0.000 0.435 105 G N 1.894 110.847 108.800 0.254 0.000 3.022 105 G HA2 0.503 4.462 3.960 -0.001 0.000 0.284 105 G HA3 0.503 4.462 3.960 -0.001 0.000 0.284 105 G C -1.195 173.734 174.900 0.049 0.000 1.375 105 G CA -1.051 44.154 45.100 0.175 0.000 0.902 105 G HN 0.635 nan 8.290 nan 0.000 0.538 106 I N 1.731 122.277 120.570 -0.041 0.000 2.243 106 I HA 0.372 4.541 4.170 -0.001 0.000 0.289 106 I C 0.854 176.966 176.117 -0.009 0.000 1.140 106 I CA 0.521 61.761 61.300 -0.100 0.000 1.289 106 I CB -0.040 37.816 38.000 -0.239 0.000 1.498 106 I HN 0.553 nan 8.210 nan 0.000 0.561 107 S N 2.729 118.453 115.700 0.040 0.000 3.443 107 S HA -0.208 4.261 4.470 -0.001 0.000 0.635 107 S C 1.603 176.243 174.600 0.066 0.000 2.555 107 S CA 0.825 59.061 58.200 0.060 0.000 2.778 107 S CB -0.993 62.224 63.200 0.029 0.000 0.331 107 S HN 0.809 nan 8.310 nan 0.000 1.765 108 G N -0.321 108.494 108.800 0.025 0.000 2.422 108 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.218 108 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.218 108 G C 1.337 176.282 174.900 0.075 0.000 1.140 108 G CA 1.649 46.763 45.100 0.023 0.000 0.775 108 G HN 0.774 nan 8.290 nan 0.000 0.545 109 T N 0.924 115.535 114.554 0.095 0.000 2.701 109 T HA -0.019 4.331 4.350 -0.001 0.000 0.263 109 T C 2.527 177.271 174.700 0.073 0.000 1.040 109 T CA 1.390 63.579 62.100 0.147 0.000 1.147 109 T CB -0.564 68.410 68.868 0.176 0.000 0.865 109 T HN 0.325 nan 8.240 nan 0.000 0.426 110 G N 1.544 110.372 108.800 0.047 0.000 2.432 110 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 110 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 110 G C 1.880 176.814 174.900 0.057 0.000 1.135 110 G CA 1.269 46.386 45.100 0.029 0.000 0.767 110 G HN 0.603 nan 8.290 nan 0.000 0.550 111 S N 0.927 116.684 115.700 0.095 0.000 2.368 111 S HA -0.019 4.450 4.470 -0.001 0.000 0.224 111 S C 2.254 176.911 174.600 0.095 0.000 1.029 111 S CA 0.963 59.250 58.200 0.145 0.000 0.988 111 S CB -0.391 62.965 63.200 0.260 0.000 0.838 111 S HN 0.264 nan 8.310 nan 0.000 0.462 112 L N 1.220 122.510 121.223 0.112 0.000 2.083 112 L HA -0.040 4.299 4.340 -0.001 0.000 0.209 112 L C 2.902 179.731 176.870 -0.068 0.000 1.083 112 L CA 1.512 56.405 54.840 0.089 0.000 0.752 112 L CB -0.438 41.630 42.059 0.015 0.000 0.899 112 L HN 0.261 nan 8.230 nan 0.000 0.433 113 R N 0.295 120.739 120.500 -0.093 0.000 2.066 113 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 113 R C 2.315 178.549 176.300 -0.109 0.000 1.131 113 R CA 1.684 57.709 56.100 -0.125 0.000 0.955 113 R CB -0.511 29.743 30.300 -0.076 0.000 0.851 113 R HN 0.305 nan 8.270 nan 0.000 0.432 114 V N -0.433 119.406 119.914 -0.125 0.000 2.490 114 V HA 0.003 4.122 4.120 -0.001 0.000 0.250 114 V C 1.885 177.768 176.094 -0.351 0.000 1.061 114 V CA 2.131 64.344 62.300 -0.145 0.000 1.064 114 V CB -1.087 30.689 31.823 -0.078 0.000 0.670 114 V HN 0.420 nan 8.190 nan 0.000 0.461 115 G N -0.065 108.268 108.800 -0.778 0.000 2.421 115 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.216 115 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.216 115 G C 1.787 176.676 174.900 -0.018 0.000 1.171 115 G CA 1.215 45.664 45.100 -1.085 0.000 0.775 115 G HN 0.928 nan 8.290 nan 0.000 0.543 116 A N 1.311 124.195 122.820 0.106 0.000 1.908 116 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 116 A C 2.241 179.937 177.584 0.187 0.000 1.181 116 A CA 2.079 54.270 52.037 0.257 0.000 0.627 116 A CB -0.473 18.537 19.000 0.016 0.000 0.818 116 A HN 0.372 nan 8.150 nan 0.000 0.445 117 N N -1.288 117.469 118.700 0.094 0.000 2.331 117 N HA -0.055 4.685 4.740 -0.001 0.000 0.180 117 N C 1.257 176.848 175.510 0.135 0.000 1.019 117 N CA 1.215 54.315 53.050 0.083 0.000 0.881 117 N CB -0.502 38.009 38.487 0.040 0.000 0.972 117 N HN 0.595 nan 8.380 nan 0.000 0.435 118 F N 1.307 121.292 119.950 0.058 0.000 2.113 118 F HA 0.036 4.563 4.527 -0.001 0.000 0.297 118 F C 1.773 177.721 175.800 0.247 0.000 1.103 118 F CA 0.991 59.104 58.000 0.189 0.000 1.248 118 F CB -0.311 38.825 39.000 0.226 0.000 0.999 118 F HN -0.082 nan 8.300 nan 0.000 0.475 119 L N 0.326 121.743 121.223 0.323 0.000 2.079 119 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 119 L C 2.702 179.663 176.870 0.151 0.000 1.081 119 L CA 1.573 56.556 54.840 0.238 0.000 0.752 119 L CB -0.924 41.274 42.059 0.232 0.000 0.896 119 L HN 0.324 nan 8.230 nan 0.000 0.433 120 Q N 0.728 120.589 119.800 0.101 0.000 2.124 120 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 120 Q C 2.257 178.203 176.000 -0.090 0.000 0.977 120 Q CA 1.716 57.543 55.803 0.040 0.000 0.850 120 Q CB -0.009 28.745 28.738 0.026 0.000 0.901 120 Q HN 0.445 nan 8.270 nan 0.000 0.429 121 R N -1.745 118.604 120.500 -0.252 0.000 2.210 121 R HA -0.001 4.339 4.340 -0.001 0.000 0.203 121 R C 0.931 176.730 176.300 -0.835 0.000 1.010 121 R CA 0.632 56.377 56.100 -0.592 0.000 1.008 121 R CB 0.274 30.071 30.300 -0.838 0.000 0.923 121 R HN 0.152 nan 8.270 nan 0.000 0.469 122 F N -1.757 118.039 119.950 -0.257 0.000 2.819 122 F HA 0.228 4.755 4.527 -0.001 0.000 0.325 122 F C 0.043 175.749 175.800 -0.156 0.000 1.041 122 F CA -0.891 56.945 58.000 -0.274 0.000 1.184 122 F CB 0.108 38.783 39.000 -0.542 0.000 1.019 122 F HN -0.188 nan 8.300 nan 0.000 0.590 123 F N 4.679 124.615 119.950 -0.023 0.000 2.519 123 F HA 0.101 4.628 4.527 -0.000 0.000 0.375 123 F C 1.606 177.367 175.800 -0.064 0.000 1.084 123 F CA -0.445 57.568 58.000 0.023 0.000 1.147 123 F CB 0.391 39.454 39.000 0.104 0.000 1.088 123 F HN 0.034 nan 8.300 nan 0.000 0.555 124 K N 4.061 124.016 120.400 -0.742 0.000 2.458 124 K HA 0.009 4.329 4.320 -0.001 0.000 0.194 124 K C 0.128 176.186 176.600 -0.905 0.000 1.024 124 K CA 0.651 56.475 56.287 -0.771 0.000 1.108 124 K CB -0.240 31.784 32.500 -0.794 0.000 0.846 124 K HN 0.514 nan 8.250 nan 0.000 0.518 125 F N 0.788 120.345 119.950 -0.656 0.000 2.706 125 F HA 0.228 4.755 4.527 -0.001 0.000 0.313 125 F C 0.650 176.461 175.800 0.018 0.000 1.096 125 F CA -0.391 57.439 58.000 -0.284 0.000 1.219 125 F CB 1.040 39.852 39.000 -0.314 0.000 1.051 125 F HN 0.177 nan 8.300 nan 0.000 0.568 134 Y N 6.338 126.609 120.300 -0.049 0.000 2.452 134 Y HA 0.667 5.217 4.550 -0.001 0.000 0.348 134 Y C 0.608 176.593 175.900 0.141 0.000 0.985 134 Y CA -0.246 57.908 58.100 0.091 0.000 1.214 134 Y CB 1.233 39.803 38.460 0.183 0.000 1.136 134 Y HN 0.618 nan 8.280 nan 0.000 0.523 135 L N 6.911 128.181 121.223 0.079 0.000 2.334 135 L HA 0.511 4.851 4.340 -0.001 0.000 0.275 135 L C -2.279 174.338 176.870 -0.421 0.000 1.036 135 L CA -2.346 52.473 54.840 -0.036 0.000 0.807 135 L CB 1.821 43.853 42.059 -0.045 0.000 1.231 135 L HN 0.366 nan 8.230 nan 0.000 0.438 136 P HA 0.153 nan 4.420 nan 0.000 0.278 136 P C -1.295 175.782 177.300 -0.372 0.000 1.238 136 P CA -0.486 62.023 63.100 -0.986 0.000 0.794 136 P CB 0.745 32.015 31.700 -0.717 0.000 0.955 137 K N 3.959 124.215 120.400 -0.240 0.000 2.264 137 K HA 0.350 4.670 4.320 -0.001 0.000 0.277 137 K C -2.016 174.637 176.600 0.089 0.000 1.067 137 K CA -1.697 54.567 56.287 -0.038 0.000 0.900 137 K CB 0.807 33.307 32.500 0.000 0.000 1.124 137 K HN 0.424 nan 8.250 nan 0.000 0.469 138 P HA 0.211 nan 4.420 nan 0.000 0.297 138 P C -0.686 176.616 177.300 0.002 0.000 1.307 138 P CA -0.638 62.468 63.100 0.010 0.000 0.773 138 P CB 1.271 32.952 31.700 -0.033 0.000 1.265 139 S N -1.867 113.835 115.700 0.003 0.000 2.618 139 S HA 0.437 4.907 4.470 -0.001 0.000 0.277 139 S C -1.644 173.006 174.600 0.084 0.000 1.138 139 S CA -0.659 57.588 58.200 0.078 0.000 0.844 139 S CB 0.258 63.617 63.200 0.265 0.000 1.127 139 S HN 0.433 nan 8.310 nan 0.000 0.474 140 W N 3.611 124.851 121.300 -0.100 0.000 2.385 140 W HA 0.280 4.940 4.660 -0.001 0.000 0.336 140 W C 1.287 177.659 176.519 -0.246 0.000 1.351 140 W CA 0.322 57.506 57.345 -0.268 0.000 1.295 140 W CB -0.267 28.888 29.460 -0.509 0.000 1.239 140 W HN 0.842 nan 8.180 nan 0.000 0.565 141 G N 4.085 112.647 108.800 -0.397 0.000 2.503 141 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.221 141 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.221 141 G C 1.400 175.888 174.900 -0.686 0.000 1.131 141 G CA 1.317 46.137 45.100 -0.466 0.000 0.756 141 G HN 0.601 nan 8.290 nan 0.000 0.572 142 N N -0.075 117.771 118.700 -1.423 0.000 2.453 142 N HA -0.034 4.706 4.740 -0.001 0.000 0.183 142 N C 1.736 176.881 175.510 -0.609 0.000 1.041 142 N CA 0.628 52.945 53.050 -1.222 0.000 0.900 142 N CB -0.396 37.015 38.487 -1.794 0.000 0.961 142 N HN 0.651 nan 8.380 nan 0.000 0.443 143 H N -1.261 117.557 119.070 -0.421 0.000 2.321 143 H HA -0.146 4.410 4.556 -0.000 0.000 0.295 143 H C 1.551 176.911 175.328 0.054 0.000 1.102 143 H CA 1.693 57.722 56.048 -0.032 0.000 1.266 143 H CB 0.039 29.880 29.762 0.133 0.000 1.363 143 H HN 0.221 nan 8.280 nan 0.000 0.492 144 T N 1.144 115.770 114.554 0.121 0.000 2.569 144 T HA -0.134 4.215 4.350 -0.001 0.000 0.263 144 T C -0.723 173.989 174.700 0.020 0.000 1.074 144 T CA 1.860 64.002 62.100 0.071 0.000 1.176 144 T CB -1.077 67.791 68.868 -0.000 0.000 0.863 144 T HN 0.366 nan 8.240 nan 0.000 0.410 145 P HA -0.002 nan 4.420 nan 0.000 0.216 145 P C 1.538 178.771 177.300 -0.111 0.000 1.150 145 P CA 1.020 64.069 63.100 -0.086 0.000 0.837 145 P CB -0.294 31.328 31.700 -0.128 0.000 0.786 146 I N -1.681 118.773 120.570 -0.193 0.000 2.151 146 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 146 I C 2.180 178.073 176.117 -0.373 0.000 1.080 146 I CA 1.710 62.818 61.300 -0.320 0.000 1.339 146 I CB -0.788 36.930 38.000 -0.470 0.000 1.039 146 I HN -0.178 nan 8.210 nan 0.000 0.409 147 F N -0.203 119.735 119.950 -0.021 0.000 2.325 147 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 147 F C 2.552 178.346 175.800 -0.011 0.000 1.090 147 F CA 0.928 58.920 58.000 -0.014 0.000 1.392 147 F CB -0.454 38.531 39.000 -0.026 0.000 1.053 147 F HN -0.100 nan 8.300 nan 0.000 0.521 148 R N 0.249 120.820 120.500 0.120 0.000 2.161 148 R HA -0.076 4.264 4.340 -0.001 0.000 0.213 148 R C 1.021 177.340 176.300 0.032 0.000 1.055 148 R CA 1.073 57.214 56.100 0.069 0.000 0.996 148 R CB -0.141 30.181 30.300 0.037 0.000 0.901 148 R HN 0.112 nan 8.270 nan 0.000 0.456 149 D N -0.067 120.333 120.400 0.001 0.000 2.323 149 D HA 0.019 4.659 4.640 -0.001 0.000 0.209 149 D C 1.276 177.575 176.300 -0.002 0.000 0.973 149 D CA 0.733 54.727 54.000 -0.011 0.000 0.874 149 D CB 0.349 41.128 40.800 -0.034 0.000 0.930 149 D HN 0.268 nan 8.370 nan 0.000 0.521 150 A N -0.482 122.344 122.820 0.010 0.000 2.072 150 A HA 0.412 4.731 4.320 -0.001 0.000 0.216 150 A C 1.850 179.462 177.584 0.046 0.000 1.156 150 A CA 1.369 53.422 52.037 0.026 0.000 0.701 150 A CB 0.081 19.098 19.000 0.028 0.000 0.816 150 A HN 0.264 nan 8.150 nan 0.000 0.458 151 G N -2.174 106.660 108.800 0.058 0.000 2.260 151 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.179 151 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.179 151 G C 0.141 175.083 174.900 0.070 0.000 1.002 151 G CA 0.028 45.158 45.100 0.050 0.000 0.677 151 G HN 0.315 nan 8.290 nan 0.000 0.486 155 L N 1.620 122.803 121.223 -0.068 0.000 2.307 155 L HA 0.538 4.878 4.340 -0.001 0.000 0.284 155 L C -0.093 176.641 176.870 -0.226 0.000 1.023 155 L CA -0.632 54.124 54.840 -0.139 0.000 0.810 155 L CB 1.312 43.327 42.059 -0.072 0.000 1.231 155 L HN 0.474 nan 8.230 nan 0.000 0.423 156 Q N 1.761 121.307 119.800 -0.423 0.000 2.712 156 Q HA 0.898 5.238 4.340 -0.001 0.000 0.267 156 Q C -1.000 174.767 176.000 -0.389 0.000 1.062 156 Q CA -0.919 54.531 55.803 -0.588 0.000 0.888 156 Q CB 2.548 30.486 28.738 -1.333 0.000 1.374 156 Q HN 0.698 nan 8.270 nan 0.000 0.498 157 A N 0.341 123.046 122.820 -0.190 0.000 2.594 157 A HA 0.694 5.014 4.320 -0.001 0.000 0.295 157 A C -1.996 175.728 177.584 0.234 0.000 1.071 157 A CA -0.665 51.375 52.037 0.005 0.000 0.685 157 A CB 1.235 20.209 19.000 -0.043 0.000 1.285 157 A HN 0.632 nan 8.150 nan 0.000 0.405 158 Y N -0.359 120.050 120.300 0.182 0.000 2.425 158 Y HA 0.781 5.330 4.550 -0.001 0.000 0.344 158 Y C 0.100 176.082 175.900 0.136 0.000 0.969 158 Y CA -1.176 57.025 58.100 0.167 0.000 1.052 158 Y CB 1.103 39.653 38.460 0.152 0.000 1.215 158 Y HN 0.735 nan 8.280 nan 0.000 0.451 159 R N 1.813 122.418 120.500 0.175 0.000 2.697 159 R HA -0.011 4.328 4.340 -0.001 0.000 0.265 159 R C -0.826 175.593 176.300 0.199 0.000 1.009 159 R CA 0.856 57.028 56.100 0.119 0.000 1.099 159 R CB 0.260 30.621 30.300 0.102 0.000 0.965 159 R HN 0.993 nan 8.270 nan 0.000 0.428 160 Y N 1.784 122.075 120.300 -0.015 0.000 3.189 160 Y HA 0.096 4.645 4.550 -0.001 0.000 0.213 160 Y C -0.887 175.019 175.900 0.012 0.000 1.032 160 Y CA -0.165 57.925 58.100 -0.017 0.000 1.482 160 Y CB 0.269 38.640 38.460 -0.149 0.000 1.460 160 Y HN 0.562 nan 8.280 nan 0.000 0.398 161 Y N 2.482 122.758 120.300 -0.040 0.000 2.323 161 Y HA 0.467 5.016 4.550 -0.000 0.000 0.331 161 Y C -1.066 174.819 175.900 -0.025 0.000 1.092 161 Y CA -0.950 57.104 58.100 -0.076 0.000 1.150 161 Y CB 1.078 39.556 38.460 0.030 0.000 1.200 161 Y HN 0.142 nan 8.280 nan 0.000 0.472 162 D N 7.323 127.406 120.400 -0.528 0.000 2.381 162 D HA 0.363 5.003 4.640 -0.001 0.000 0.235 162 D C -2.214 173.718 176.300 -0.614 0.000 1.068 162 D CA -2.518 51.244 54.000 -0.397 0.000 0.832 162 D CB 2.013 42.642 40.800 -0.285 0.000 1.101 162 D HN 0.273 nan 8.370 nan 0.000 0.515 163 P HA -0.011 nan 4.420 nan 0.000 0.229 163 P C 0.329 177.532 177.300 -0.162 0.000 1.160 163 P CA 0.795 63.808 63.100 -0.145 0.000 0.777 163 P CB 0.243 31.993 31.700 0.082 0.000 0.814 164 K N -1.871 118.432 120.400 -0.162 0.000 2.379 164 K HA 0.167 4.486 4.320 -0.001 0.000 0.194 164 K C 1.246 177.752 176.600 -0.156 0.000 1.031 164 K CA 0.788 56.996 56.287 -0.132 0.000 1.037 164 K CB -0.226 32.217 32.500 -0.095 0.000 0.824 164 K HN -0.009 nan 8.250 nan 0.000 0.516 165 T N -0.029 114.394 114.554 -0.218 0.000 3.000 165 T HA 0.038 4.388 4.350 -0.001 0.000 0.248 165 T C 0.488 175.041 174.700 -0.244 0.000 1.034 165 T CA 0.099 62.075 62.100 -0.207 0.000 1.060 165 T CB -0.060 68.704 68.868 -0.175 0.000 0.983 165 T HN 0.243 nan 8.240 nan 0.000 0.482 166 C N 3.342 122.406 119.300 -0.393 0.000 4.529 166 C HA -0.068 4.392 4.460 -0.001 0.000 0.296 166 C C 0.729 175.566 174.990 -0.255 0.000 1.353 166 C CA 0.481 59.305 59.018 -0.324 0.000 2.011 166 C CB -2.741 24.898 27.740 -0.167 0.000 1.235 166 C HN 0.767 nan 8.230 nan 0.000 0.784 167 S N -1.443 113.960 115.700 -0.495 0.000 2.625 167 S HA 0.745 5.215 4.470 -0.001 0.000 0.271 167 S C -0.703 173.684 174.600 -0.355 0.000 1.161 167 S CA -0.927 57.115 58.200 -0.263 0.000 0.820 167 S CB 0.971 64.083 63.200 -0.147 0.000 1.137 167 S HN 0.879 nan 8.310 nan 0.000 0.470 168 L N 2.072 123.155 121.223 -0.234 0.000 2.506 168 L HA 0.328 4.668 4.340 -0.001 0.000 0.281 168 L C 0.179 176.910 176.870 -0.232 0.000 1.228 168 L CA 0.927 55.571 54.840 -0.327 0.000 0.850 168 L CB 0.185 42.038 42.059 -0.344 0.000 1.110 168 L HN 0.876 nan 8.230 nan 0.000 0.496 169 D N 3.026 123.301 120.400 -0.208 0.000 2.772 169 D HA -0.010 4.630 4.640 -0.001 0.000 0.273 169 D C 1.027 177.310 176.300 -0.028 0.000 1.233 169 D CA -0.214 53.728 54.000 -0.098 0.000 0.984 169 D CB -0.275 40.476 40.800 -0.082 0.000 1.000 169 D HN 0.461 nan 8.370 nan 0.000 0.514 170 F N 1.177 121.029 119.950 -0.163 0.000 2.091 170 F HA -0.263 4.263 4.527 -0.001 0.000 0.299 170 F C 2.037 177.797 175.800 -0.067 0.000 1.103 170 F CA 1.707 59.633 58.000 -0.124 0.000 1.228 170 F CB -0.410 38.520 39.000 -0.117 0.000 0.984 170 F HN 0.168 nan 8.300 nan 0.000 0.477 171 T N -0.614 113.989 114.554 0.083 0.000 2.607 171 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 171 T C 2.187 176.849 174.700 -0.064 0.000 1.049 171 T CA 1.680 63.780 62.100 -0.001 0.000 1.162 171 T CB -1.385 67.496 68.868 0.022 0.000 0.863 171 T HN 0.438 nan 8.240 nan 0.000 0.424 172 G N 0.905 109.685 108.800 -0.035 0.000 2.432 172 G HA2 0.007 3.966 3.960 -0.001 0.000 0.219 172 G HA3 0.007 3.966 3.960 -0.001 0.000 0.219 172 G C 1.803 176.693 174.900 -0.017 0.000 1.135 172 G CA 0.927 46.016 45.100 -0.017 0.000 0.767 172 G HN 0.612 nan 8.290 nan 0.000 0.550 173 A N 0.923 123.710 122.820 -0.056 0.000 1.877 173 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 173 A C 2.417 179.906 177.584 -0.158 0.000 1.186 173 A CA 1.824 53.847 52.037 -0.022 0.000 0.620 173 A CB -0.344 18.628 19.000 -0.046 0.000 0.822 173 A HN 0.297 nan 8.150 nan 0.000 0.443 174 M N 0.194 119.596 119.600 -0.331 0.000 2.279 174 M HA -0.163 4.317 4.480 -0.001 0.000 0.264 174 M C 1.932 178.139 176.300 -0.155 0.000 1.062 174 M CA 1.774 56.891 55.300 -0.306 0.000 1.099 174 M CB -1.208 31.157 32.600 -0.393 0.000 1.394 174 M HN 0.728 nan 8.290 nan 0.000 0.426 175 E N 0.369 120.510 120.200 -0.097 0.000 2.028 175 E HA -0.164 4.185 4.350 -0.001 0.000 0.190 175 E C 1.420 177.997 176.600 -0.038 0.000 0.984 175 E CA 1.131 57.499 56.400 -0.054 0.000 0.800 175 E CB -0.373 29.310 29.700 -0.028 0.000 0.758 175 E HN 0.312 nan 8.360 nan 0.000 0.448 176 D N 1.568 121.966 120.400 -0.004 0.000 2.137 176 D HA -0.189 4.451 4.640 -0.001 0.000 0.189 176 D C 2.102 178.383 176.300 -0.033 0.000 0.998 176 D CA 1.272 55.294 54.000 0.038 0.000 0.839 176 D CB -0.455 40.432 40.800 0.146 0.000 0.962 176 D HN 0.165 nan 8.370 nan 0.000 0.446 177 I N 1.016 121.528 120.570 -0.097 0.000 2.113 177 I HA -0.345 3.824 4.170 -0.001 0.000 0.242 177 I C 2.459 178.471 176.117 -0.175 0.000 1.064 177 I CA 1.751 62.922 61.300 -0.213 0.000 1.320 177 I CB -0.602 37.222 38.000 -0.294 0.000 1.028 177 I HN 0.061 nan 8.210 nan 0.000 0.406 178 S N 1.048 116.668 115.700 -0.132 0.000 2.465 178 S HA -0.192 4.278 4.470 -0.001 0.000 0.241 178 S C 1.540 176.089 174.600 -0.086 0.000 1.000 178 S CA 1.177 59.316 58.200 -0.102 0.000 0.964 178 S CB -0.418 62.734 63.200 -0.080 0.000 0.763 178 S HN 0.550 nan 8.310 nan 0.000 0.512 179 K N 0.258 120.609 120.400 -0.083 0.000 2.358 179 K HA 0.402 4.722 4.320 -0.001 0.000 0.200 179 K C 0.016 176.563 176.600 -0.089 0.000 1.030 179 K CA -0.237 56.015 56.287 -0.060 0.000 1.097 179 K CB 0.133 32.620 32.500 -0.021 0.000 0.862 179 K HN 0.379 nan 8.250 nan 0.000 0.534 180 I N 3.872 124.331 120.570 -0.185 0.000 2.775 180 I HA -0.012 4.157 4.170 -0.001 0.000 0.290 180 I C -2.075 173.933 176.117 -0.181 0.000 1.203 180 I CA -1.882 59.225 61.300 -0.322 0.000 1.433 180 I CB 0.075 37.708 38.000 -0.612 0.000 1.354 180 I HN -0.165 nan 8.210 nan 0.000 0.579 181 P HA 0.020 nan 4.420 nan 0.000 0.268 181 P C -0.497 176.778 177.300 -0.040 0.000 1.204 181 P CA -0.117 62.964 63.100 -0.031 0.000 0.768 181 P CB 0.338 32.062 31.700 0.041 0.000 0.842 182 E N 2.931 123.107 120.200 -0.040 0.000 2.608 182 E HA -0.143 4.207 4.350 -0.001 0.000 0.259 182 E C 0.051 176.625 176.600 -0.043 0.000 0.951 182 E CA 0.784 57.151 56.400 -0.056 0.000 0.945 182 E CB -0.081 29.575 29.700 -0.075 0.000 0.916 182 E HN 0.356 nan 8.360 nan 0.000 0.477 183 K N 0.756 121.134 120.400 -0.038 0.000 3.372 183 K HA -0.133 4.186 4.320 -0.001 0.000 0.272 183 K C -0.730 176.002 176.600 0.219 0.000 1.037 183 K CA 0.130 56.435 56.287 0.030 0.000 0.777 183 K CB -1.360 31.006 32.500 -0.222 0.000 1.347 183 K HN 0.325 nan 8.250 nan 0.000 0.460 184 S N 0.078 115.877 115.700 0.165 0.000 2.726 184 S HA 0.692 5.161 4.470 -0.001 0.000 0.308 184 S C 0.156 174.833 174.600 0.129 0.000 1.115 184 S CA -0.878 57.443 58.200 0.202 0.000 0.965 184 S CB 1.567 64.830 63.200 0.104 0.000 1.145 184 S HN 0.289 nan 8.310 nan 0.000 0.532 185 I N 1.560 122.194 120.570 0.106 0.000 2.412 185 I HA 0.515 4.685 4.170 -0.001 0.000 0.296 185 I C -0.749 175.422 176.117 0.091 0.000 0.987 185 I CA -0.349 60.954 61.300 0.004 0.000 1.180 185 I CB 1.326 39.246 38.000 -0.132 0.000 1.340 185 I HN 0.449 nan 8.210 nan 0.000 0.455 186 I N 7.005 127.605 120.570 0.050 0.000 2.447 186 I HA 0.331 4.501 4.170 -0.001 0.000 0.287 186 I C -1.308 174.834 176.117 0.042 0.000 1.023 186 I CA -0.694 60.647 61.300 0.067 0.000 1.083 186 I CB 1.251 39.223 38.000 -0.047 0.000 1.245 186 I HN 0.403 nan 8.210 nan 0.000 0.434 187 L N 8.429 129.680 121.223 0.047 0.000 2.281 187 L HA 0.482 4.822 4.340 -0.001 0.000 0.285 187 L C -1.563 175.374 176.870 0.111 0.000 1.074 187 L CA -0.209 54.614 54.840 -0.028 0.000 0.817 187 L CB 1.192 43.147 42.059 -0.173 0.000 1.168 187 L HN 0.541 nan 8.230 nan 0.000 0.434 188 L N 5.673 126.884 121.223 -0.020 0.000 2.386 188 L HA 0.472 4.811 4.340 -0.001 0.000 0.271 188 L C -0.158 176.793 176.870 0.134 0.000 0.993 188 L CA -0.542 54.320 54.840 0.037 0.000 0.819 188 L CB 1.903 43.636 42.059 -0.544 0.000 1.294 188 L HN 0.555 nan 8.230 nan 0.000 0.414 189 H N 2.550 121.746 119.070 0.211 0.000 2.502 189 H HA 0.336 4.892 4.556 -0.001 0.000 0.327 189 H C 0.562 176.173 175.328 0.470 0.000 1.099 189 H CA -0.111 56.115 56.048 0.297 0.000 1.323 189 H CB 1.733 31.670 29.762 0.292 0.000 1.450 189 H HN 0.824 nan 8.280 nan 0.000 0.502 190 A N 3.148 126.297 122.820 0.548 0.000 1.930 190 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 190 A C 0.998 178.841 177.584 0.433 0.000 1.175 190 A CA 1.357 53.679 52.037 0.476 0.000 0.627 190 A CB -0.335 18.812 19.000 0.244 0.000 0.815 190 A HN 0.834 nan 8.150 nan 0.000 0.443 191 C N -6.214 113.365 119.300 0.465 0.000 3.099 191 C HA 0.607 5.067 4.460 -0.001 0.000 0.357 191 C C 0.186 175.429 174.990 0.421 0.000 1.171 191 C CA -0.717 58.566 59.018 0.442 0.000 1.129 191 C CB 0.585 28.525 27.740 0.332 0.000 1.420 191 C HN 2.314 nan 8.230 nan 0.000 0.510 192 A N 1.993 125.026 122.820 0.355 0.000 2.632 192 A HA -0.033 4.287 4.320 -0.001 0.000 0.294 192 A C 0.113 177.864 177.584 0.278 0.000 1.447 192 A CA 1.112 53.290 52.037 0.236 0.000 0.728 192 A CB -2.259 16.796 19.000 0.092 0.000 1.102 192 A HN 2.575 nan 8.150 nan 0.000 0.422 193 H N 1.277 120.470 119.070 0.206 0.000 3.145 193 H HA 0.162 4.718 4.556 -0.001 0.000 0.288 193 H C 0.263 175.602 175.328 0.018 0.000 0.969 193 H CA 1.087 57.186 56.048 0.085 0.000 1.444 193 H CB 0.385 30.098 29.762 -0.082 0.000 1.500 193 H HN 0.604 nan 8.280 nan 0.000 0.552 194 N N 7.293 125.816 118.700 -0.296 0.000 2.408 194 N HA 0.100 4.840 4.740 -0.001 0.000 0.257 194 N C -2.051 173.094 175.510 -0.608 0.000 1.064 194 N CA -2.136 50.751 53.050 -0.272 0.000 0.952 194 N CB 1.242 39.733 38.487 0.006 0.000 1.093 194 N HN 0.449 nan 8.380 nan 0.000 0.490 195 P HA 0.151 nan 4.420 nan 0.000 0.282 195 P C 0.881 177.862 177.300 -0.531 0.000 1.327 195 P CA 0.073 62.862 63.100 -0.520 0.000 0.949 195 P CB 0.576 31.922 31.700 -0.590 0.000 1.445 196 T N 0.113 114.399 114.554 -0.447 0.000 2.699 196 T HA -0.040 4.310 4.350 -0.001 0.000 0.268 196 T C 1.654 176.335 174.700 -0.032 0.000 1.036 196 T CA 2.680 64.489 62.100 -0.486 0.000 1.147 196 T CB -0.942 67.800 68.868 -0.210 0.000 0.862 196 T HN 0.334 nan 8.240 nan 0.000 0.446 197 G N -0.322 108.570 108.800 0.153 0.000 2.176 197 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.253 197 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.253 197 G C 0.254 175.277 174.900 0.205 0.000 0.979 197 G CA 0.156 45.371 45.100 0.191 0.000 0.641 197 G HN 0.601 nan 8.290 nan 0.000 0.530 198 V N 2.485 122.528 119.914 0.215 0.000 2.370 198 V HA 0.577 4.697 4.120 -0.001 0.000 0.279 198 V C -0.499 175.712 176.094 0.194 0.000 1.029 198 V CA -0.579 61.832 62.300 0.184 0.000 0.870 198 V CB 1.597 33.527 31.823 0.178 0.000 0.984 198 V HN 0.337 nan 8.190 nan 0.000 0.451 199 D N 5.726 126.234 120.400 0.180 0.000 2.423 199 D HA 0.527 5.167 4.640 -0.001 0.000 0.235 199 D C -2.713 173.627 176.300 0.066 0.000 1.011 199 D CA -1.534 52.602 54.000 0.226 0.000 0.963 199 D CB 1.636 42.664 40.800 0.380 0.000 1.349 199 D HN 0.239 nan 8.370 nan 0.000 0.508 200 P HA 0.214 nan 4.420 nan 0.000 0.271 200 P C -0.151 177.111 177.300 -0.063 0.000 1.218 200 P CA -0.245 62.696 63.100 -0.265 0.000 0.780 200 P CB 0.818 32.130 31.700 -0.647 0.000 0.901 201 R N 1.209 121.652 120.500 -0.094 0.000 2.582 201 R HA 0.132 4.472 4.340 -0.001 0.000 0.271 201 R C 1.748 178.098 176.300 0.084 0.000 1.078 201 R CA -0.361 55.730 56.100 -0.015 0.000 1.127 201 R CB 0.205 30.440 30.300 -0.108 0.000 1.038 201 R HN 0.513 nan 8.270 nan 0.000 0.500 202 Q N 1.426 121.261 119.800 0.059 0.000 2.182 202 Q HA -0.312 4.028 4.340 -0.001 0.000 0.213 202 Q C 1.390 177.470 176.000 0.132 0.000 1.000 202 Q CA 2.268 58.060 55.803 -0.019 0.000 0.889 202 Q CB -0.028 28.353 28.738 -0.595 0.000 0.932 202 Q HN 0.580 nan 8.270 nan 0.000 0.415 203 E N 0.236 120.441 120.200 0.008 0.000 2.118 203 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 203 E C 1.944 178.572 176.600 0.048 0.000 0.992 203 E CA 1.203 57.609 56.400 0.010 0.000 0.804 203 E CB -0.022 29.634 29.700 -0.073 0.000 0.741 203 E HN 0.393 nan 8.360 nan 0.000 0.458 204 Q N -0.902 118.877 119.800 -0.035 0.000 2.204 204 Q HA -0.037 4.303 4.340 -0.001 0.000 0.198 204 Q C 1.713 177.946 176.000 0.389 0.000 0.946 204 Q CA 0.565 56.316 55.803 -0.087 0.000 0.859 204 Q CB -0.080 28.215 28.738 -0.739 0.000 0.946 204 Q HN 0.371 nan 8.270 nan 0.000 0.474 205 W N 1.860 123.370 121.300 0.350 0.000 2.333 205 W HA -0.195 4.465 4.660 -0.001 0.000 0.316 205 W C 2.168 178.937 176.519 0.416 0.000 1.215 205 W CA 0.807 58.452 57.345 0.501 0.000 1.278 205 W CB 0.151 29.985 29.460 0.624 0.000 1.154 205 W HN 0.030 nan 8.180 nan 0.000 0.486 206 K N 0.052 120.789 120.400 0.561 0.000 2.059 206 K HA -0.288 4.032 4.320 -0.001 0.000 0.212 206 K C 1.644 178.439 176.600 0.326 0.000 1.050 206 K CA 2.090 58.580 56.287 0.337 0.000 0.927 206 K CB -0.463 32.175 32.500 0.231 0.000 0.714 206 K HN 0.173 nan 8.250 nan 0.000 0.447 207 E N 0.928 121.331 120.200 0.338 0.000 2.028 207 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 207 E C 2.052 178.785 176.600 0.221 0.000 0.988 207 E CA 0.876 57.452 56.400 0.293 0.000 0.799 207 E CB -0.119 29.848 29.700 0.445 0.000 0.755 207 E HN 0.156 nan 8.360 nan 0.000 0.447 208 L N 0.143 121.544 121.223 0.296 0.000 1.997 208 L HA -0.299 4.041 4.340 -0.001 0.000 0.216 208 L C 2.526 179.476 176.870 0.133 0.000 1.074 208 L CA 1.470 56.431 54.840 0.201 0.000 0.763 208 L CB -0.690 41.606 42.059 0.396 0.000 0.890 208 L HN 0.232 nan 8.230 nan 0.000 0.434 209 A N -0.490 122.372 122.820 0.071 0.000 1.948 209 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 209 A C 2.460 179.913 177.584 -0.218 0.000 1.177 209 A CA 2.339 54.098 52.037 -0.464 0.000 0.636 209 A CB -0.700 17.693 19.000 -1.011 0.000 0.815 209 A HN 0.494 nan 8.150 nan 0.000 0.449 210 S N -0.701 114.963 115.700 -0.060 0.000 2.382 210 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 210 S C 1.919 176.492 174.600 -0.045 0.000 1.027 210 S CA 1.295 59.470 58.200 -0.042 0.000 0.991 210 S CB -0.749 62.457 63.200 0.010 0.000 0.823 210 S HN 0.795 nan 8.310 nan 0.000 0.469 211 V N 2.278 122.171 119.914 -0.034 0.000 2.667 211 V HA -0.042 4.078 4.120 -0.001 0.000 0.252 211 V C 2.130 178.194 176.094 -0.050 0.000 1.065 211 V CA 1.619 63.890 62.300 -0.048 0.000 1.083 211 V CB -0.382 31.402 31.823 -0.066 0.000 0.692 211 V HN 0.429 nan 8.190 nan 0.000 0.468 212 V N 0.175 120.069 119.914 -0.032 0.000 2.307 212 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 212 V C 2.493 178.578 176.094 -0.015 0.000 1.045 212 V CA 2.740 65.040 62.300 -0.001 0.000 1.024 212 V CB -0.922 30.966 31.823 0.109 0.000 0.651 212 V HN 0.678 nan 8.190 nan 0.000 0.449 213 K N 0.270 120.641 120.400 -0.048 0.000 2.020 213 K HA -0.303 4.016 4.320 -0.001 0.000 0.212 213 K C 2.452 179.029 176.600 -0.039 0.000 1.050 213 K CA 2.435 58.693 56.287 -0.048 0.000 0.929 213 K CB -0.398 32.052 32.500 -0.083 0.000 0.714 213 K HN 0.596 nan 8.250 nan 0.000 0.443 214 K N 0.059 120.433 120.400 -0.043 0.000 2.063 214 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 214 K C 1.762 178.335 176.600 -0.044 0.000 1.048 214 K CA 1.271 57.534 56.287 -0.040 0.000 0.928 214 K CB 0.123 32.600 32.500 -0.038 0.000 0.713 214 K HN 0.056 nan 8.250 nan 0.000 0.442 215 R N 0.464 120.935 120.500 -0.049 0.000 2.310 215 R HA 0.046 4.386 4.340 -0.001 0.000 0.202 215 R C 0.008 176.277 176.300 -0.052 0.000 0.933 215 R CA 0.146 56.212 56.100 -0.057 0.000 1.054 215 R CB -0.863 29.391 30.300 -0.077 0.000 0.985 215 R HN 0.439 nan 8.270 nan 0.000 0.489 216 N N 0.846 119.523 118.700 -0.037 0.000 2.725 216 N HA -0.195 4.545 4.740 -0.001 0.000 0.251 216 N C -1.101 174.406 175.510 -0.005 0.000 1.031 216 N CA -0.112 52.921 53.050 -0.028 0.000 0.720 216 N CB -0.340 38.109 38.487 -0.063 0.000 0.930 216 N HN -0.056 nan 8.380 nan 0.000 0.543 217 L N 1.051 122.284 121.223 0.017 0.000 2.379 217 L HA 0.415 4.755 4.340 -0.001 0.000 0.269 217 L C 0.650 177.580 176.870 0.100 0.000 1.084 217 L CA -0.176 54.691 54.840 0.045 0.000 0.802 217 L CB 1.109 43.171 42.059 0.006 0.000 1.175 217 L HN 0.195 nan 8.230 nan 0.000 0.448 218 L N 2.548 123.844 121.223 0.122 0.000 2.278 218 L HA 0.465 4.804 4.340 -0.001 0.000 0.287 218 L C -0.172 176.751 176.870 0.089 0.000 1.072 218 L CA -0.292 54.618 54.840 0.116 0.000 0.819 218 L CB 0.932 42.978 42.059 -0.021 0.000 1.176 218 L HN 0.763 nan 8.230 nan 0.000 0.435 219 A N 5.778 128.683 122.820 0.142 0.000 2.274 219 A HA 0.357 4.677 4.320 -0.001 0.000 0.309 219 A C -1.337 176.349 177.584 0.169 0.000 1.226 219 A CA -0.420 51.699 52.037 0.138 0.000 0.853 219 A CB 0.514 19.657 19.000 0.239 0.000 1.146 219 A HN 0.627 nan 8.150 nan 0.000 0.518 220 Y N 2.892 123.184 120.300 -0.013 0.000 2.369 220 Y HA 0.588 5.137 4.550 -0.001 0.000 0.337 220 Y C -1.427 174.457 175.900 -0.027 0.000 0.961 220 Y CA -1.666 56.468 58.100 0.057 0.000 1.186 220 Y CB 0.525 39.021 38.460 0.059 0.000 1.139 220 Y HN 0.549 nan 8.280 nan 0.000 0.494 221 F N 3.988 124.147 119.950 0.349 0.000 2.421 221 F HA 0.285 4.811 4.527 -0.001 0.000 0.337 221 F C 0.022 175.940 175.800 0.197 0.000 1.105 221 F CA -0.638 57.457 58.000 0.160 0.000 1.049 221 F CB 1.176 40.165 39.000 -0.019 0.000 1.139 221 F HN 0.371 nan 8.300 nan 0.000 0.479 222 D N 4.456 125.004 120.400 0.247 0.000 2.381 222 D HA 0.244 4.884 4.640 -0.001 0.000 0.235 222 D C -0.975 175.392 176.300 0.111 0.000 1.068 222 D CA -0.344 53.738 54.000 0.137 0.000 0.832 222 D CB 1.159 41.936 40.800 -0.039 0.000 1.101 222 D HN 0.522 nan 8.370 nan 0.000 0.515 223 M N 4.120 123.763 119.600 0.072 0.000 2.480 223 M HA 0.434 4.914 4.480 -0.001 0.000 0.320 223 M C 0.159 176.402 176.300 -0.095 0.000 1.141 223 M CA -0.499 54.817 55.300 0.027 0.000 1.102 223 M CB 0.907 33.508 32.600 0.002 0.000 1.249 223 M HN 0.517 nan 8.290 nan 0.000 0.446 224 A N 2.870 125.575 122.820 -0.192 0.000 2.081 224 A HA 0.084 4.403 4.320 -0.001 0.000 0.214 224 A C 0.136 177.347 177.584 -0.621 0.000 1.158 224 A CA 0.742 52.486 52.037 -0.489 0.000 0.724 224 A CB 0.076 18.642 19.000 -0.725 0.000 0.826 224 A HN 0.786 nan 8.150 nan 0.000 0.463 225 Y N 0.368 120.709 120.300 0.068 0.000 2.557 225 Y HA 0.341 4.891 4.550 -0.001 0.000 0.352 225 Y C 0.430 176.453 175.900 0.205 0.000 0.918 225 Y CA -0.704 57.513 58.100 0.196 0.000 1.232 225 Y CB -0.007 38.558 38.460 0.175 0.000 1.235 225 Y HN 0.317 nan 8.280 nan 0.000 0.596 226 Q N 0.682 120.589 119.800 0.179 0.000 2.297 226 Q HA 0.380 4.719 4.340 -0.001 0.000 0.267 226 Q C 1.087 177.125 176.000 0.063 0.000 1.006 226 Q CA 1.229 57.092 55.803 0.099 0.000 0.896 226 Q CB 0.612 29.360 28.738 0.017 0.000 1.186 226 Q HN 0.895 nan 8.270 nan 0.000 0.392 227 G N 3.271 112.073 108.800 0.002 0.000 2.254 227 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.225 227 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.225 227 G C 0.238 175.025 174.900 -0.188 0.000 1.003 227 G CA 0.140 45.134 45.100 -0.176 0.000 0.622 227 G HN 0.650 nan 8.290 nan 0.000 0.507 228 F N 1.623 121.602 119.950 0.048 0.000 2.754 228 F HA 0.554 5.080 4.527 -0.001 0.000 0.297 228 F C 2.616 178.432 175.800 0.026 0.000 1.122 228 F CA 1.257 59.281 58.000 0.038 0.000 1.400 228 F CB 0.157 39.212 39.000 0.092 0.000 1.117 228 F HN 0.342 nan 8.300 nan 0.000 0.587 229 A N -0.430 122.517 122.820 0.211 0.000 1.929 229 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 229 A C 2.099 179.748 177.584 0.108 0.000 1.176 229 A CA 1.994 54.129 52.037 0.164 0.000 0.628 229 A CB -0.602 18.509 19.000 0.185 0.000 0.816 229 A HN 0.320 nan 8.150 nan 0.000 0.444 230 S N -4.642 111.096 115.700 0.063 0.000 2.651 230 S HA 0.442 4.911 4.470 -0.001 0.000 0.259 230 S C 1.265 175.844 174.600 -0.035 0.000 1.073 230 S CA 1.099 59.310 58.200 0.019 0.000 1.090 230 S CB 0.374 63.581 63.200 0.013 0.000 1.042 230 S HN 1.955 nan 8.310 nan 0.000 0.581 231 G N 1.131 109.880 108.800 -0.085 0.000 2.175 231 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.244 231 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.244 231 G C -0.428 174.357 174.900 -0.192 0.000 0.982 231 G CA 0.176 45.172 45.100 -0.174 0.000 0.641 231 G HN 0.628 nan 8.290 nan 0.000 0.527 232 D N 0.394 120.713 120.400 -0.134 0.000 2.425 232 D HA 0.518 5.158 4.640 -0.001 0.000 0.240 232 D C 2.011 178.241 176.300 -0.117 0.000 1.080 232 D CA -0.335 53.588 54.000 -0.128 0.000 0.836 232 D CB 0.753 41.508 40.800 -0.076 0.000 1.125 232 D HN 0.377 nan 8.370 nan 0.000 0.525 233 I N 1.423 121.893 120.570 -0.167 0.000 2.252 233 I HA -0.174 3.995 4.170 -0.001 0.000 0.245 233 I C 0.954 177.035 176.117 -0.060 0.000 1.102 233 I CA 0.944 62.169 61.300 -0.125 0.000 1.385 233 I CB -0.252 37.654 38.000 -0.155 0.000 1.064 233 I HN 0.099 nan 8.210 nan 0.000 0.414 234 N N 1.260 119.928 118.700 -0.053 0.000 2.300 234 N HA -0.119 4.621 4.740 -0.001 0.000 0.179 234 N C 1.948 177.480 175.510 0.036 0.000 1.016 234 N CA 1.031 54.073 53.050 -0.014 0.000 0.876 234 N CB -0.365 38.116 38.487 -0.010 0.000 0.979 234 N HN 0.401 nan 8.380 nan 0.000 0.432 235 R N 1.176 121.691 120.500 0.025 0.000 2.152 235 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 235 R C 0.432 176.796 176.300 0.107 0.000 1.117 235 R CA 1.493 57.628 56.100 0.059 0.000 0.981 235 R CB -0.068 30.239 30.300 0.012 0.000 0.870 235 R HN 0.183 nan 8.270 nan 0.000 0.451 236 D N 0.261 120.703 120.400 0.070 0.000 2.277 236 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 236 D C 1.221 177.561 176.300 0.066 0.000 0.962 236 D CA 1.233 55.289 54.000 0.094 0.000 0.865 236 D CB 0.085 40.940 40.800 0.091 0.000 0.939 236 D HN 0.429 nan 8.370 nan 0.000 0.510 237 A N -0.215 122.617 122.820 0.020 0.000 2.307 237 A HA 0.066 4.386 4.320 -0.001 0.000 0.218 237 A C 1.667 179.181 177.584 -0.117 0.000 1.228 237 A CA -0.358 51.630 52.037 -0.082 0.000 0.857 237 A CB -0.747 18.186 19.000 -0.112 0.000 0.897 237 A HN 0.228 nan 8.150 nan 0.000 0.495 238 W N 1.208 122.433 121.300 -0.124 0.000 2.298 238 W HA -0.359 4.300 4.660 -0.001 0.000 0.328 238 W C 2.276 178.707 176.519 -0.147 0.000 1.259 238 W CA 3.056 60.340 57.345 -0.103 0.000 1.251 238 W CB -0.529 28.898 29.460 -0.054 0.000 1.161 238 W HN 0.374 nan 8.180 nan 0.000 0.466 239 A N 0.456 123.033 122.820 -0.405 0.000 1.869 239 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 239 A C 2.226 179.328 177.584 -0.804 0.000 1.203 239 A CA 2.281 53.845 52.037 -0.789 0.000 0.638 239 A CB -1.448 16.881 19.000 -1.118 0.000 0.831 239 A HN 0.524 nan 8.150 nan 0.000 0.450 240 L N -0.899 119.757 121.223 -0.945 0.000 1.989 240 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 240 L C 2.958 179.448 176.870 -0.635 0.000 1.071 240 L CA 2.103 56.229 54.840 -1.190 0.000 0.749 240 L CB -0.336 41.219 42.059 -0.839 0.000 0.890 240 L HN 0.459 nan 8.230 nan 0.000 0.431 241 R N -1.749 118.454 120.500 -0.495 0.000 2.115 241 R HA -0.184 4.156 4.340 -0.001 0.000 0.230 241 R C 2.260 178.371 176.300 -0.316 0.000 1.111 241 R CA 1.047 56.936 56.100 -0.351 0.000 0.976 241 R CB -0.720 29.414 30.300 -0.276 0.000 0.870 241 R HN 0.548 nan 8.270 nan 0.000 0.445 242 H N 0.653 119.357 119.070 -0.611 0.000 2.267 242 H HA -0.169 4.387 4.556 -0.001 0.000 0.297 242 H C 1.676 176.885 175.328 -0.198 0.000 1.080 242 H CA 1.961 57.692 56.048 -0.530 0.000 1.278 242 H CB -0.088 29.140 29.762 -0.891 0.000 1.365 242 H HN 0.085 nan 8.280 nan 0.000 0.489 243 F N 1.083 120.847 119.950 -0.310 0.000 2.085 243 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 243 F C 2.930 178.611 175.800 -0.199 0.000 1.096 243 F CA 1.550 59.440 58.000 -0.184 0.000 1.227 243 F CB -0.618 38.357 39.000 -0.042 0.000 0.983 243 F HN 0.192 nan 8.300 nan 0.000 0.482 244 I N -0.005 120.569 120.570 0.006 0.000 2.252 244 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 244 I C 2.416 178.471 176.117 -0.103 0.000 1.102 244 I CA 1.752 63.023 61.300 -0.049 0.000 1.385 244 I CB -0.693 37.251 38.000 -0.093 0.000 1.064 244 I HN 0.257 nan 8.210 nan 0.000 0.414 245 E N 0.598 120.698 120.200 -0.165 0.000 2.338 245 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 245 E C 1.559 178.043 176.600 -0.194 0.000 1.007 245 E CA 0.756 57.057 56.400 -0.164 0.000 0.849 245 E CB -0.123 29.497 29.700 -0.134 0.000 0.774 245 E HN 0.463 nan 8.360 nan 0.000 0.506 246 Q N 0.203 119.837 119.800 -0.275 0.000 2.403 246 Q HA 0.112 4.452 4.340 -0.001 0.000 0.203 246 Q C 0.879 176.792 176.000 -0.145 0.000 0.932 246 Q CA 0.794 56.445 55.803 -0.253 0.000 0.945 246 Q CB 1.063 29.579 28.738 -0.370 0.000 1.045 246 Q HN 0.554 nan 8.270 nan 0.000 0.511 247 G N 1.296 110.032 108.800 -0.106 0.000 2.140 247 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.211 247 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.211 247 G C -0.024 174.861 174.900 -0.025 0.000 1.013 247 G CA -0.255 44.812 45.100 -0.055 0.000 0.705 247 G HN 0.313 nan 8.290 nan 0.000 0.508 248 I N 1.196 121.762 120.570 -0.008 0.000 2.307 248 I HA 0.277 4.446 4.170 -0.001 0.000 0.289 248 I C -0.650 175.526 176.117 0.098 0.000 1.021 248 I CA -0.829 60.512 61.300 0.068 0.000 1.224 248 I CB 1.171 39.245 38.000 0.122 0.000 1.376 248 I HN -0.126 nan 8.210 nan 0.000 0.470 249 D N 6.786 127.238 120.400 0.086 0.000 2.374 249 D HA 0.216 4.856 4.640 -0.001 0.000 0.240 249 D C 0.267 176.629 176.300 0.104 0.000 1.229 249 D CA 0.105 54.150 54.000 0.075 0.000 0.895 249 D CB 1.116 41.960 40.800 0.073 0.000 1.046 249 D HN 0.323 nan 8.370 nan 0.000 0.498 250 V N 0.775 120.745 119.914 0.094 0.000 3.438 250 V HA 0.782 4.902 4.120 -0.001 0.000 0.298 250 V C 0.051 176.150 176.094 0.008 0.000 1.148 250 V CA -0.660 61.712 62.300 0.120 0.000 0.994 250 V CB 1.609 33.555 31.823 0.206 0.000 1.236 250 V HN 0.232 nan 8.190 nan 0.000 0.455 251 V N -0.337 119.561 119.914 -0.027 0.000 3.007 251 V HA 0.903 5.023 4.120 -0.001 0.000 0.311 251 V C -0.756 175.253 176.094 -0.142 0.000 1.120 251 V CA -0.402 61.750 62.300 -0.246 0.000 0.980 251 V CB 1.133 32.720 31.823 -0.393 0.000 1.033 251 V HN 1.758 nan 8.190 nan 0.000 0.429 252 L N 1.124 122.200 121.223 -0.244 0.000 2.465 252 L HA 0.960 5.299 4.340 -0.001 0.000 0.257 252 L C -0.688 176.281 176.870 0.166 0.000 0.988 252 L CA -0.231 54.650 54.840 0.069 0.000 0.827 252 L CB 2.160 44.245 42.059 0.044 0.000 1.397 252 L HN 0.944 nan 8.230 nan 0.000 0.410 253 S N 1.682 117.602 115.700 0.367 0.000 2.472 253 S HA 0.736 5.206 4.470 -0.001 0.000 0.303 253 S C -0.946 173.736 174.600 0.136 0.000 1.099 253 S CA -0.320 58.088 58.200 0.348 0.000 1.077 253 S CB 1.236 64.678 63.200 0.403 0.000 1.031 253 S HN 0.836 nan 8.310 nan 0.000 0.487 254 Q N 1.451 121.292 119.800 0.070 0.000 2.389 254 Q HA 0.601 4.940 4.340 -0.001 0.000 0.277 254 Q C -1.698 174.231 176.000 -0.118 0.000 1.082 254 Q CA -0.638 55.116 55.803 -0.082 0.000 0.810 254 Q CB 2.357 31.022 28.738 -0.121 0.000 1.374 254 Q HN 0.636 nan 8.270 nan 0.000 0.422 255 S N 1.065 116.602 115.700 -0.272 0.000 2.571 255 S HA 0.432 4.901 4.470 -0.001 0.000 0.284 255 S C -1.227 173.166 174.600 -0.346 0.000 1.128 255 S CA -0.333 57.737 58.200 -0.216 0.000 0.970 255 S CB 0.583 63.673 63.200 -0.184 0.000 1.039 255 S HN 0.651 nan 8.310 nan 0.000 0.485 256 Y N 3.173 123.467 120.300 -0.009 0.000 2.532 256 Y HA 0.341 4.890 4.550 -0.001 0.000 0.283 256 Y C 1.962 177.800 175.900 -0.104 0.000 1.181 256 Y CA 0.278 58.364 58.100 -0.022 0.000 1.256 256 Y CB -0.208 38.246 38.460 -0.010 0.000 1.112 256 Y HN 0.836 nan 8.280 nan 0.000 0.521 257 A N 0.531 123.304 122.820 -0.078 0.000 1.858 257 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 257 A C 2.000 179.251 177.584 -0.555 0.000 1.190 257 A CA 1.954 53.830 52.037 -0.268 0.000 0.617 257 A CB -0.165 18.721 19.000 -0.190 0.000 0.827 257 A HN 0.348 nan 8.150 nan 0.000 0.443 258 K N 0.144 120.370 120.400 -0.290 0.000 2.063 258 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 258 K C 1.747 178.515 176.600 0.279 0.000 1.039 258 K CA 1.101 57.300 56.287 -0.146 0.000 0.957 258 K CB -0.370 32.089 32.500 -0.068 0.000 0.764 258 K HN 0.605 nan 8.250 nan 0.000 0.447 259 N N 0.865 119.849 118.700 0.474 0.000 2.334 259 N HA -0.198 4.541 4.740 -0.001 0.000 0.187 259 N C 1.225 177.016 175.510 0.467 0.000 1.016 259 N CA 1.670 54.999 53.050 0.466 0.000 0.879 259 N CB -0.181 38.503 38.487 0.328 0.000 0.965 259 N HN 0.238 nan 8.380 nan 0.000 0.438 260 M N -1.877 117.894 119.600 0.284 0.000 2.292 260 M HA 0.271 4.750 4.480 -0.001 0.000 0.286 260 M C 0.611 176.942 176.300 0.051 0.000 1.002 260 M CA 0.345 55.738 55.300 0.154 0.000 1.029 260 M CB 0.739 33.322 32.600 -0.029 0.000 1.537 260 M HN 0.245 nan 8.290 nan 0.000 0.543 261 G N 2.493 111.261 108.800 -0.053 0.000 2.338 261 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.296 261 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.296 261 G C 0.057 174.880 174.900 -0.129 0.000 1.040 261 G CA 0.036 45.030 45.100 -0.177 0.000 1.004 261 G HN 0.510 nan 8.290 nan 0.000 0.509 262 L N -0.599 120.481 121.223 -0.238 0.000 3.017 262 L HA 0.294 4.634 4.340 -0.001 0.000 0.255 262 L C 2.095 178.935 176.870 -0.051 0.000 1.247 262 L CA -1.008 53.780 54.840 -0.087 0.000 1.038 262 L CB -0.342 41.672 42.059 -0.075 0.000 1.380 262 L HN 0.326 nan 8.230 nan 0.000 0.548 263 Y N 1.328 121.659 120.300 0.051 0.000 1.790 263 Y HA -0.389 4.161 4.550 -0.001 0.000 0.200 263 Y C 2.454 178.368 175.900 0.022 0.000 1.089 263 Y CA 2.097 60.221 58.100 0.040 0.000 0.953 263 Y CB -1.255 37.233 38.460 0.046 0.000 0.794 263 Y HN 0.299 nan 8.280 nan 0.000 0.558 264 G N -0.626 108.300 108.800 0.211 0.000 2.708 264 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.210 264 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.210 264 G C 1.293 176.220 174.900 0.046 0.000 1.141 264 G CA 0.600 45.761 45.100 0.102 0.000 0.788 264 G HN 0.412 nan 8.290 nan 0.000 0.531 265 E N 0.561 120.780 120.200 0.030 0.000 2.208 265 E HA -0.051 4.299 4.350 -0.001 0.000 0.193 265 E C 0.449 177.024 176.600 -0.042 0.000 0.988 265 E CA 0.276 56.664 56.400 -0.020 0.000 0.828 265 E CB 0.083 29.754 29.700 -0.048 0.000 0.763 265 E HN 0.239 nan 8.360 nan 0.000 0.478 266 R N -1.080 119.407 120.500 -0.022 0.000 3.022 266 R HA -0.115 4.225 4.340 -0.001 0.000 0.268 266 R C -0.730 175.551 176.300 -0.031 0.000 0.964 266 R CA 0.742 56.828 56.100 -0.025 0.000 0.653 266 R CB -3.052 27.223 30.300 -0.043 0.000 1.382 266 R HN 0.154 nan 8.270 nan 0.000 0.428 267 A N 0.300 123.129 122.820 0.015 0.000 2.291 267 A HA 0.858 5.177 4.320 -0.001 0.000 0.311 267 A C 0.624 178.401 177.584 0.321 0.000 1.224 267 A CA 0.304 52.385 52.037 0.073 0.000 0.821 267 A CB 1.697 20.622 19.000 -0.126 0.000 1.172 267 A HN 0.794 nan 8.150 nan 0.000 0.494 268 G N 0.032 109.038 108.800 0.344 0.000 2.782 268 G HA2 0.936 4.895 3.960 -0.001 0.000 0.304 268 G HA3 0.936 4.895 3.960 -0.001 0.000 0.304 268 G C -0.839 174.305 174.900 0.405 0.000 1.315 268 G CA 0.021 45.336 45.100 0.358 0.000 0.791 268 G HN 1.934 nan 8.290 nan 0.000 0.519 269 A N -1.412 121.574 122.820 0.276 0.000 2.601 269 A HA 0.730 5.050 4.320 -0.001 0.000 0.291 269 A C -2.259 175.490 177.584 0.276 0.000 1.075 269 A CA -0.534 51.666 52.037 0.273 0.000 0.671 269 A CB 1.522 20.637 19.000 0.193 0.000 1.277 269 A HN 1.757 nan 8.150 nan 0.000 0.417 270 F N 1.037 121.045 119.950 0.097 0.000 2.529 270 F HA 0.754 5.281 4.527 -0.001 0.000 0.320 270 F C -0.358 175.454 175.800 0.020 0.000 1.118 270 F CA -0.015 58.023 58.000 0.064 0.000 0.915 270 F CB 2.288 41.330 39.000 0.071 0.000 1.161 270 F HN 0.542 nan 8.300 nan 0.000 0.445 271 T N 5.692 119.795 114.554 -0.752 0.000 2.876 271 T HA 0.574 4.923 4.350 -0.001 0.000 0.289 271 T C -1.289 172.962 174.700 -0.748 0.000 1.014 271 T CA -0.703 61.063 62.100 -0.556 0.000 0.986 271 T CB 1.684 70.416 68.868 -0.227 0.000 1.021 271 T HN 0.622 nan 8.240 nan 0.000 0.458 272 V N 3.554 123.177 119.914 -0.486 0.000 2.444 272 V HA 0.595 4.714 4.120 -0.001 0.000 0.294 272 V C -1.038 174.965 176.094 -0.152 0.000 1.022 272 V CA -1.031 61.047 62.300 -0.371 0.000 0.850 272 V CB 0.748 32.338 31.823 -0.388 0.000 0.992 272 V HN 0.721 nan 8.190 nan 0.000 0.426 273 I N 6.674 127.190 120.570 -0.091 0.000 2.396 273 I HA 0.379 4.548 4.170 -0.001 0.000 0.289 273 I C 0.684 176.800 176.117 -0.002 0.000 1.056 273 I CA 0.071 61.360 61.300 -0.019 0.000 1.365 273 I CB 0.064 38.060 38.000 -0.005 0.000 1.407 273 I HN 0.716 nan 8.210 nan 0.000 0.509 274 C N 6.024 125.320 119.300 -0.006 0.000 2.451 274 C HA 0.464 4.924 4.460 -0.001 0.000 0.391 274 C C 2.138 177.129 174.990 0.001 0.000 1.286 274 C CA -0.696 58.321 59.018 -0.003 0.000 1.935 274 C CB 2.225 29.943 27.740 -0.037 0.000 2.188 274 C HN 0.781 nan 8.230 nan 0.000 0.523 275 R N 0.082 120.582 120.500 0.001 0.000 2.064 275 R HA 0.100 4.440 4.340 -0.001 0.000 0.221 275 R C -0.009 176.282 176.300 -0.015 0.000 1.136 275 R CA 1.393 57.492 56.100 -0.001 0.000 0.980 275 R CB -0.183 30.119 30.300 0.004 0.000 0.876 275 R HN 0.777 nan 8.270 nan 0.000 0.437 276 D N -2.260 118.124 120.400 -0.026 0.000 2.589 276 D HA 0.344 4.984 4.640 -0.001 0.000 0.268 276 D C 0.217 176.479 176.300 -0.063 0.000 1.182 276 D CA 0.024 54.001 54.000 -0.039 0.000 1.087 276 D CB 1.033 41.812 40.800 -0.036 0.000 1.186 276 D HN 0.082 nan 8.370 nan 0.000 0.620 277 A N -0.604 122.172 122.820 -0.074 0.000 2.167 277 A HA 0.035 4.355 4.320 -0.001 0.000 0.208 277 A C 1.636 179.161 177.584 -0.100 0.000 1.198 277 A CA 0.224 52.196 52.037 -0.109 0.000 0.863 277 A CB -0.183 18.754 19.000 -0.106 0.000 0.904 277 A HN 0.517 nan 8.150 nan 0.000 0.484 278 E N 0.433 120.590 120.200 -0.071 0.000 2.072 278 E HA -0.208 4.142 4.350 -0.001 0.000 0.190 278 E C 1.803 178.367 176.600 -0.060 0.000 0.982 278 E CA 1.252 57.616 56.400 -0.060 0.000 0.803 278 E CB -0.070 29.604 29.700 -0.044 0.000 0.755 278 E HN 0.721 nan 8.360 nan 0.000 0.453 279 E N 0.101 120.269 120.200 -0.055 0.000 2.031 279 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 279 E C 2.010 178.570 176.600 -0.067 0.000 0.994 279 E CA 1.104 57.475 56.400 -0.048 0.000 0.800 279 E CB -0.157 29.525 29.700 -0.031 0.000 0.752 279 E HN 0.307 nan 8.360 nan 0.000 0.447 280 A N 1.570 124.333 122.820 -0.094 0.000 1.915 280 A HA -0.319 4.001 4.320 -0.001 0.000 0.220 280 A C 2.012 179.518 177.584 -0.130 0.000 1.198 280 A CA 2.221 54.176 52.037 -0.137 0.000 0.647 280 A CB -0.579 18.297 19.000 -0.207 0.000 0.825 280 A HN 0.188 nan 8.150 nan 0.000 0.456 281 K N -1.028 119.304 120.400 -0.113 0.000 2.009 281 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 281 K C 2.368 178.927 176.600 -0.069 0.000 1.049 281 K CA 1.477 57.709 56.287 -0.092 0.000 0.929 281 K CB -0.292 32.161 32.500 -0.077 0.000 0.714 281 K HN 0.410 nan 8.250 nan 0.000 0.440 282 R N 0.747 121.210 120.500 -0.063 0.000 2.094 282 R HA -0.169 4.171 4.340 -0.001 0.000 0.239 282 R C 2.554 178.819 176.300 -0.058 0.000 1.137 282 R CA 1.937 58.004 56.100 -0.056 0.000 0.943 282 R CB -0.772 29.493 30.300 -0.058 0.000 0.850 282 R HN 0.249 nan 8.270 nan 0.000 0.433 283 V N 1.128 121.009 119.914 -0.055 0.000 2.427 283 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 283 V C 2.114 178.195 176.094 -0.022 0.000 1.051 283 V CA 2.389 64.674 62.300 -0.026 0.000 1.048 283 V CB -0.483 31.346 31.823 0.009 0.000 0.666 283 V HN 0.512 nan 8.190 nan 0.000 0.456 284 E N 2.455 122.622 120.200 -0.055 0.000 2.118 284 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 284 E C 2.108 178.709 176.600 0.003 0.000 0.992 284 E CA 2.153 58.531 56.400 -0.038 0.000 0.804 284 E CB -0.849 28.813 29.700 -0.063 0.000 0.741 284 E HN 0.820 nan 8.360 nan 0.000 0.458 285 S N 0.174 115.873 115.700 -0.002 0.000 2.382 285 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 285 S C 2.035 176.669 174.600 0.058 0.000 1.027 285 S CA 1.027 59.236 58.200 0.016 0.000 0.991 285 S CB -0.259 62.944 63.200 0.004 0.000 0.823 285 S HN 0.196 nan 8.310 nan 0.000 0.469 286 Q N 0.481 120.331 119.800 0.083 0.000 2.172 286 Q HA 0.187 4.527 4.340 -0.001 0.000 0.200 286 Q C 2.151 178.311 176.000 0.268 0.000 0.964 286 Q CA 0.592 56.508 55.803 0.188 0.000 0.855 286 Q CB -0.677 28.134 28.738 0.121 0.000 0.918 286 Q HN 0.452 nan 8.270 nan 0.000 0.444 287 L N 1.207 122.555 121.223 0.208 0.000 2.017 287 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 287 L C 2.142 179.083 176.870 0.119 0.000 1.073 287 L CA 1.806 56.758 54.840 0.187 0.000 0.745 287 L CB -0.535 41.572 42.059 0.080 0.000 0.894 287 L HN 0.078 nan 8.230 nan 0.000 0.432 288 K N -0.661 119.783 120.400 0.073 0.000 2.044 288 K HA -0.161 4.159 4.320 -0.001 0.000 0.210 288 K C 1.982 178.592 176.600 0.017 0.000 1.049 288 K CA 1.646 57.951 56.287 0.030 0.000 0.927 288 K CB -0.285 32.228 32.500 0.022 0.000 0.713 288 K HN 0.286 nan 8.250 nan 0.000 0.443 289 I N 0.896 121.498 120.570 0.054 0.000 2.916 289 I HA -0.209 3.960 4.170 -0.001 0.000 0.267 289 I C 1.828 177.971 176.117 0.044 0.000 1.263 289 I CA 0.314 61.642 61.300 0.047 0.000 1.471 289 I CB 0.023 38.075 38.000 0.086 0.000 1.089 289 I HN 0.149 nan 8.210 nan 0.000 0.468 290 L N 0.300 121.564 121.223 0.068 0.000 2.249 290 L HA 0.069 4.408 4.340 -0.001 0.000 0.207 290 L C 2.070 178.914 176.870 -0.042 0.000 1.090 290 L CA 1.551 56.425 54.840 0.055 0.000 0.802 290 L CB -0.088 42.063 42.059 0.154 0.000 0.947 290 L HN 0.080 nan 8.230 nan 0.000 0.453 291 I N -1.172 119.343 120.570 -0.092 0.000 2.400 291 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 291 I C 2.531 178.427 176.117 -0.367 0.000 1.109 291 I CA 0.575 61.710 61.300 -0.275 0.000 1.425 291 I CB -0.244 37.611 38.000 -0.241 0.000 1.094 291 I HN 0.190 nan 8.210 nan 0.000 0.425 292 R N 2.345 122.718 120.500 -0.211 0.000 2.113 292 R HA -0.163 4.177 4.340 -0.001 0.000 0.244 292 R C -0.915 175.278 176.300 -0.178 0.000 1.142 292 R CA 1.996 57.984 56.100 -0.187 0.000 0.953 292 R CB -1.580 28.654 30.300 -0.110 0.000 0.860 292 R HN 0.209 nan 8.270 nan 0.000 0.438 293 P HA 0.004 nan 4.420 nan 0.000 0.245 293 P C 0.755 177.994 177.300 -0.101 0.000 1.212 293 P CA 0.984 64.027 63.100 -0.095 0.000 0.774 293 P CB 0.127 31.791 31.700 -0.060 0.000 0.999 294 M N -1.218 118.268 119.600 -0.190 0.000 2.544 294 M HA 0.061 4.541 4.480 -0.001 0.000 0.251 294 M C 0.893 177.138 176.300 -0.091 0.000 1.189 294 M CA 1.533 56.738 55.300 -0.158 0.000 1.218 294 M CB 0.285 32.703 32.600 -0.303 0.000 1.259 294 M HN -0.020 nan 8.290 nan 0.000 0.495 295 Y N -3.491 116.799 120.300 -0.016 0.000 2.890 295 Y HA 0.503 5.053 4.550 -0.000 0.000 0.266 295 Y C 0.882 176.755 175.900 -0.045 0.000 1.090 295 Y CA 0.228 58.315 58.100 -0.022 0.000 1.258 295 Y CB -0.188 38.265 38.460 -0.012 0.000 1.346 295 Y HN 0.298 nan 8.280 nan 0.000 0.578 296 S N 1.377 116.913 115.700 -0.272 0.000 3.686 296 S HA -0.324 4.145 4.470 -0.001 0.000 0.247 296 S C -0.055 174.440 174.600 -0.176 0.000 1.674 296 S CA 2.133 60.214 58.200 -0.199 0.000 3.746 296 S CB -1.772 61.338 63.200 -0.150 0.000 0.692 296 S HN 1.051 nan 8.310 nan 0.000 0.466 297 N N 1.925 120.633 118.700 0.013 0.000 2.708 297 N HA 0.742 5.481 4.740 -0.001 0.000 0.257 297 N C -3.264 172.421 175.510 0.292 0.000 1.373 297 N CA -1.231 51.873 53.050 0.091 0.000 0.843 297 N CB 1.462 39.914 38.487 -0.058 0.000 1.503 297 N HN 0.390 nan 8.380 nan 0.000 0.504 298 P HA 0.346 nan 4.420 nan 0.000 0.276 298 P C -2.650 174.670 177.300 0.034 0.000 1.252 298 P CA -1.207 61.962 63.100 0.116 0.000 0.802 298 P CB -0.141 31.614 31.700 0.093 0.000 1.035 299 P HA 0.143 nan 4.420 nan 0.000 0.276 299 P C 1.113 178.368 177.300 -0.075 0.000 1.264 299 P CA -0.074 62.999 63.100 -0.045 0.000 0.769 299 P CB 0.279 31.933 31.700 -0.077 0.000 0.840 300 M N 2.399 121.967 119.600 -0.054 0.000 2.254 300 M HA -0.121 4.358 4.480 -0.001 0.000 0.265 300 M C 1.579 177.804 176.300 -0.124 0.000 1.066 300 M CA 1.533 56.784 55.300 -0.083 0.000 1.123 300 M CB -0.666 31.914 32.600 -0.033 0.000 1.388 300 M HN 0.159 nan 8.290 nan 0.000 0.425 301 N N 0.983 119.620 118.700 -0.105 0.000 2.188 301 N HA -0.108 4.632 4.740 -0.001 0.000 0.184 301 N C 1.905 177.315 175.510 -0.166 0.000 1.018 301 N CA 1.517 54.498 53.050 -0.115 0.000 0.858 301 N CB -0.129 38.309 38.487 -0.082 0.000 0.989 301 N HN 0.532 nan 8.380 nan 0.000 0.426 302 G N 0.656 109.343 108.800 -0.189 0.000 2.459 302 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 302 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 302 G C 1.565 176.229 174.900 -0.394 0.000 1.183 302 G CA 1.067 46.025 45.100 -0.237 0.000 0.776 302 G HN 0.456 nan 8.290 nan 0.000 0.552 303 A N 0.465 122.949 122.820 -0.560 0.000 2.019 303 A HA 0.011 4.330 4.320 -0.001 0.000 0.219 303 A C 2.451 179.743 177.584 -0.486 0.000 1.164 303 A CA 1.473 52.944 52.037 -0.944 0.000 0.644 303 A CB -0.285 18.004 19.000 -1.185 0.000 0.805 303 A HN 0.391 nan 8.150 nan 0.000 0.449 304 R N -0.380 119.943 120.500 -0.295 0.000 2.073 304 R HA 0.030 4.370 4.340 -0.001 0.000 0.229 304 R C 1.948 178.149 176.300 -0.164 0.000 1.120 304 R CA 1.323 57.318 56.100 -0.175 0.000 0.967 304 R CB -0.465 29.764 30.300 -0.119 0.000 0.862 304 R HN 0.513 nan 8.270 nan 0.000 0.436 305 I N 1.047 121.504 120.570 -0.188 0.000 2.142 305 I HA -0.252 3.918 4.170 -0.001 0.000 0.240 305 I C 2.633 178.621 176.117 -0.215 0.000 1.078 305 I CA 1.544 62.739 61.300 -0.175 0.000 1.343 305 I CB -0.750 37.146 38.000 -0.173 0.000 1.046 305 I HN 0.166 nan 8.210 nan 0.000 0.405 306 A N 0.456 123.107 122.820 -0.282 0.000 1.930 306 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 306 A C 2.525 179.990 177.584 -0.198 0.000 1.175 306 A CA 2.075 53.914 52.037 -0.329 0.000 0.627 306 A CB -0.711 18.030 19.000 -0.431 0.000 0.815 306 A HN 0.492 nan 8.150 nan 0.000 0.443 307 S N -0.710 114.950 115.700 -0.067 0.000 2.423 307 S HA -0.038 4.432 4.470 -0.001 0.000 0.231 307 S C 1.919 176.487 174.600 -0.054 0.000 1.014 307 S CA 1.134 59.349 58.200 0.025 0.000 0.965 307 S CB -0.442 62.827 63.200 0.116 0.000 0.785 307 S HN 0.489 nan 8.310 nan 0.000 0.495 308 L N 0.364 121.535 121.223 -0.087 0.000 2.056 308 L HA 0.067 4.406 4.340 -0.001 0.000 0.207 308 L C 2.356 179.173 176.870 -0.088 0.000 1.078 308 L CA 1.312 56.106 54.840 -0.077 0.000 0.749 308 L CB -0.264 41.747 42.059 -0.080 0.000 0.901 308 L HN 0.389 nan 8.230 nan 0.000 0.433 309 I N -0.701 119.781 120.570 -0.146 0.000 2.353 309 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 309 I C 2.274 178.308 176.117 -0.138 0.000 1.119 309 I CA 0.926 62.129 61.300 -0.161 0.000 1.417 309 I CB -0.067 37.748 38.000 -0.310 0.000 1.078 309 I HN 0.220 nan 8.210 nan 0.000 0.421 310 L N 0.312 121.424 121.223 -0.184 0.000 2.093 310 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 310 L C 1.302 178.144 176.870 -0.046 0.000 1.085 310 L CA 1.216 55.985 54.840 -0.118 0.000 0.755 310 L CB -0.556 41.413 42.059 -0.149 0.000 0.904 310 L HN 0.332 nan 8.230 nan 0.000 0.435 311 N N -0.538 118.133 118.700 -0.048 0.000 2.276 311 N HA 0.054 4.793 4.740 -0.001 0.000 0.212 311 N C -0.374 175.129 175.510 -0.013 0.000 1.127 311 N CA 0.282 53.317 53.050 -0.024 0.000 0.834 311 N CB 0.737 39.212 38.487 -0.019 0.000 1.014 311 N HN 0.108 nan 8.380 nan 0.000 0.491 312 T N 1.025 115.573 114.554 -0.010 0.000 3.038 312 T HA 0.211 4.560 4.350 -0.001 0.000 0.344 312 T C -1.924 172.784 174.700 0.014 0.000 1.054 312 T CA -1.233 60.866 62.100 -0.002 0.000 1.092 312 T CB 2.535 71.397 68.868 -0.010 0.000 1.031 312 T HN -0.150 nan 8.240 nan 0.000 0.482 313 P HA -0.234 nan 4.420 nan 0.000 0.222 313 P C 1.253 178.572 177.300 0.033 0.000 1.154 313 P CA 1.433 64.547 63.100 0.024 0.000 0.874 313 P CB 0.445 32.153 31.700 0.014 0.000 0.787 314 E N -1.055 119.161 120.200 0.027 0.000 2.016 314 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 314 E C 2.101 178.730 176.600 0.048 0.000 0.985 314 E CA 0.766 57.185 56.400 0.030 0.000 0.802 314 E CB -1.101 28.611 29.700 0.021 0.000 0.762 314 E HN 0.132 nan 8.360 nan 0.000 0.448 315 L N 0.497 121.745 121.223 0.041 0.000 2.021 315 L HA -0.277 4.062 4.340 -0.001 0.000 0.215 315 L C 2.700 179.640 176.870 0.117 0.000 1.074 315 L CA 1.575 56.445 54.840 0.051 0.000 0.760 315 L CB -0.426 41.637 42.059 0.007 0.000 0.889 315 L HN 0.134 nan 8.230 nan 0.000 0.433 316 R N 0.807 121.377 120.500 0.116 0.000 2.080 316 R HA -0.228 4.112 4.340 -0.001 0.000 0.236 316 R C 2.435 178.863 176.300 0.214 0.000 1.137 316 R CA 2.265 58.493 56.100 0.214 0.000 0.943 316 R CB -0.134 30.260 30.300 0.156 0.000 0.846 316 R HN 0.467 nan 8.270 nan 0.000 0.431 317 K N 0.111 120.576 120.400 0.109 0.000 2.032 317 K HA -0.220 4.100 4.320 -0.001 0.000 0.209 317 K C 2.025 178.666 176.600 0.067 0.000 1.048 317 K CA 1.924 58.249 56.287 0.063 0.000 0.927 317 K CB -0.398 32.118 32.500 0.026 0.000 0.712 317 K HN 0.275 nan 8.250 nan 0.000 0.441 318 E N 0.624 120.881 120.200 0.094 0.000 2.085 318 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 318 E C 1.854 178.538 176.600 0.141 0.000 0.994 318 E CA 1.271 57.728 56.400 0.095 0.000 0.801 318 E CB -0.215 29.546 29.700 0.101 0.000 0.743 318 E HN 0.527 nan 8.360 nan 0.000 0.453 319 W N 0.949 122.243 121.300 -0.011 0.000 2.317 319 W HA -0.245 4.414 4.660 -0.001 0.000 0.318 319 W C 1.702 178.202 176.519 -0.032 0.000 1.227 319 W CA 1.266 58.603 57.345 -0.014 0.000 1.269 319 W CB -0.761 28.690 29.460 -0.015 0.000 1.155 319 W HN 0.181 nan 8.180 nan 0.000 0.484 320 L N 0.966 122.023 121.223 -0.276 0.000 2.187 320 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 320 L C 2.687 179.354 176.870 -0.339 0.000 1.100 320 L CA 2.147 56.663 54.840 -0.541 0.000 0.765 320 L CB -1.884 39.971 42.059 -0.340 0.000 0.904 320 L HN 0.239 nan 8.230 nan 0.000 0.437 321 V N -3.847 115.969 119.914 -0.164 0.000 2.719 321 V HA -0.092 4.028 4.120 -0.001 0.000 0.252 321 V C 2.037 178.067 176.094 -0.108 0.000 1.065 321 V CA 0.997 63.227 62.300 -0.117 0.000 1.086 321 V CB -0.445 31.347 31.823 -0.052 0.000 0.700 321 V HN 0.463 nan 8.190 nan 0.000 0.467 322 E N 0.727 120.881 120.200 -0.076 0.000 2.107 322 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 322 E C 2.371 178.886 176.600 -0.142 0.000 0.982 322 E CA 1.443 57.837 56.400 -0.011 0.000 0.809 322 E CB -0.165 29.627 29.700 0.153 0.000 0.756 322 E HN 0.584 nan 8.360 nan 0.000 0.459 323 V N 1.618 121.347 119.914 -0.308 0.000 2.343 323 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 323 V C 2.312 178.147 176.094 -0.432 0.000 1.051 323 V CA 1.736 63.747 62.300 -0.481 0.000 1.036 323 V CB -0.345 31.029 31.823 -0.747 0.000 0.654 323 V HN 0.146 nan 8.190 nan 0.000 0.451 324 K N 0.031 120.235 120.400 -0.326 0.000 2.097 324 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 324 K C 2.148 178.647 176.600 -0.169 0.000 1.050 324 K CA 1.271 57.419 56.287 -0.232 0.000 0.938 324 K CB -0.519 31.873 32.500 -0.180 0.000 0.718 324 K HN 0.526 nan 8.250 nan 0.000 0.442 325 G N 0.723 109.430 108.800 -0.156 0.000 2.408 325 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 325 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 325 G C 1.414 176.241 174.900 -0.122 0.000 1.150 325 G CA 0.646 45.680 45.100 -0.110 0.000 0.776 325 G HN 0.141 nan 8.290 nan 0.000 0.542 326 M N 0.978 120.437 119.600 -0.235 0.000 2.065 326 M HA -0.071 4.409 4.480 -0.001 0.000 0.259 326 M C 3.137 179.396 176.300 -0.067 0.000 1.071 326 M CA 1.620 56.709 55.300 -0.352 0.000 1.109 326 M CB -0.686 31.590 32.600 -0.540 0.000 1.313 326 M HN 0.300 nan 8.290 nan 0.000 0.408 327 A N 0.828 123.602 122.820 -0.077 0.000 1.884 327 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 327 A C 1.714 179.322 177.584 0.040 0.000 1.197 327 A CA 2.482 54.538 52.037 0.031 0.000 0.637 327 A CB -1.083 17.883 19.000 -0.056 0.000 0.827 327 A HN 0.465 nan 8.150 nan 0.000 0.450 328 D N -1.037 119.361 120.400 -0.004 0.000 2.133 328 D HA -0.172 4.467 4.640 -0.001 0.000 0.195 328 D C 2.064 178.389 176.300 0.041 0.000 0.997 328 D CA 1.404 55.408 54.000 0.008 0.000 0.840 328 D CB -0.353 40.436 40.800 -0.017 0.000 0.947 328 D HN 0.510 nan 8.370 nan 0.000 0.452 329 R N 0.166 120.712 120.500 0.077 0.000 2.082 329 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 329 R C 2.521 178.881 176.300 0.101 0.000 1.136 329 R CA 1.023 57.188 56.100 0.107 0.000 0.935 329 R CB -0.502 29.910 30.300 0.186 0.000 0.842 329 R HN 0.156 nan 8.270 nan 0.000 0.430 330 I N 0.865 121.528 120.570 0.155 0.000 2.113 330 I HA -0.389 3.781 4.170 -0.001 0.000 0.242 330 I C 2.371 178.523 176.117 0.058 0.000 1.057 330 I CA 1.656 63.022 61.300 0.109 0.000 1.314 330 I CB -0.305 37.773 38.000 0.130 0.000 1.022 330 I HN 0.301 nan 8.210 nan 0.000 0.408 331 I N -0.211 120.393 120.570 0.057 0.000 2.264 331 I HA -0.351 3.819 4.170 -0.001 0.000 0.248 331 I C 2.741 178.875 176.117 0.027 0.000 1.111 331 I CA 1.741 63.064 61.300 0.039 0.000 1.382 331 I CB -0.377 37.643 38.000 0.033 0.000 1.060 331 I HN 0.311 nan 8.210 nan 0.000 0.418 332 S N 0.552 116.267 115.700 0.026 0.000 2.383 332 S HA -0.171 4.298 4.470 -0.001 0.000 0.227 332 S C 2.128 176.732 174.600 0.008 0.000 1.026 332 S CA 1.035 59.244 58.200 0.015 0.000 0.981 332 S CB 0.011 63.219 63.200 0.013 0.000 0.818 332 S HN 0.219 nan 8.310 nan 0.000 0.472 333 M N 1.351 120.958 119.600 0.012 0.000 2.117 333 M HA -0.004 4.476 4.480 -0.001 0.000 0.262 333 M C 2.201 178.497 176.300 -0.006 0.000 1.065 333 M CA 1.398 56.697 55.300 -0.002 0.000 1.114 333 M CB -1.497 31.099 32.600 -0.006 0.000 1.361 333 M HN 0.378 nan 8.290 nan 0.000 0.408 334 R N -0.522 119.981 120.500 0.006 0.000 2.097 334 R HA -0.134 4.205 4.340 -0.001 0.000 0.236 334 R C 2.305 178.602 176.300 -0.004 0.000 1.135 334 R CA 2.086 58.189 56.100 0.005 0.000 0.934 334 R CB -1.132 29.184 30.300 0.025 0.000 0.846 334 R HN 0.337 nan 8.270 nan 0.000 0.431 335 T N 0.974 115.531 114.554 0.004 0.000 2.597 335 T HA -0.271 4.079 4.350 -0.001 0.000 0.267 335 T C 1.881 176.575 174.700 -0.011 0.000 1.053 335 T CA 1.680 63.781 62.100 0.003 0.000 1.165 335 T CB -0.238 68.635 68.868 0.007 0.000 0.863 335 T HN 0.353 nan 8.240 nan 0.000 0.427 336 Q N -0.117 119.674 119.800 -0.015 0.000 2.124 336 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 336 Q C 2.362 178.334 176.000 -0.046 0.000 0.977 336 Q CA 0.811 56.599 55.803 -0.025 0.000 0.850 336 Q CB -0.273 28.452 28.738 -0.022 0.000 0.901 336 Q HN 0.450 nan 8.270 nan 0.000 0.429 337 L N 0.173 121.363 121.223 -0.055 0.000 1.956 337 L HA -0.222 4.118 4.340 -0.001 0.000 0.216 337 L C 2.477 179.264 176.870 -0.138 0.000 1.073 337 L CA 2.160 56.941 54.840 -0.098 0.000 0.762 337 L CB -0.749 41.253 42.059 -0.094 0.000 0.889 337 L HN 0.317 nan 8.230 nan 0.000 0.433 338 V N -1.947 117.910 119.914 -0.095 0.000 2.427 338 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 338 V C 2.683 178.744 176.094 -0.055 0.000 1.051 338 V CA 2.205 64.460 62.300 -0.075 0.000 1.048 338 V CB -0.362 31.483 31.823 0.036 0.000 0.666 338 V HN 0.645 nan 8.190 nan 0.000 0.456 339 S N 0.774 116.450 115.700 -0.040 0.000 2.382 339 S HA -0.256 4.214 4.470 -0.001 0.000 0.228 339 S C 1.804 176.372 174.600 -0.053 0.000 1.027 339 S CA 2.189 60.371 58.200 -0.031 0.000 0.991 339 S CB -1.081 62.107 63.200 -0.020 0.000 0.823 339 S HN 0.790 nan 8.310 nan 0.000 0.469 340 N N 0.413 119.069 118.700 -0.074 0.000 2.270 340 N HA 0.064 4.804 4.740 -0.001 0.000 0.181 340 N C 1.571 177.006 175.510 -0.124 0.000 1.016 340 N CA 0.836 53.838 53.050 -0.080 0.000 0.870 340 N CB -0.200 38.241 38.487 -0.078 0.000 0.979 340 N HN 0.201 nan 8.380 nan 0.000 0.431 341 L N 1.826 122.941 121.223 -0.180 0.000 2.017 341 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 341 L C 1.837 178.590 176.870 -0.194 0.000 1.073 341 L CA 1.738 56.416 54.840 -0.270 0.000 0.745 341 L CB -0.576 41.203 42.059 -0.468 0.000 0.894 341 L HN 0.094 nan 8.230 nan 0.000 0.432 342 K N -0.556 119.786 120.400 -0.096 0.000 2.001 342 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 342 K C 2.034 178.585 176.600 -0.082 0.000 1.048 342 K CA 1.193 57.448 56.287 -0.054 0.000 0.932 342 K CB -0.274 32.220 32.500 -0.009 0.000 0.715 342 K HN 0.250 nan 8.250 nan 0.000 0.437 343 K N 1.828 122.186 120.400 -0.069 0.000 2.113 343 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 343 K C 1.223 177.779 176.600 -0.074 0.000 1.047 343 K CA 1.654 57.908 56.287 -0.054 0.000 0.928 343 K CB -0.009 32.467 32.500 -0.041 0.000 0.716 343 K HN 0.174 nan 8.250 nan 0.000 0.446 344 E N -0.557 119.567 120.200 -0.127 0.000 2.511 344 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 344 E C 0.759 177.196 176.600 -0.272 0.000 1.066 344 E CA 0.711 57.018 56.400 -0.155 0.000 0.871 344 E CB 0.186 29.810 29.700 -0.126 0.000 0.863 344 E HN 0.689 nan 8.360 nan 0.000 0.520 345 G N 1.839 110.490 108.800 -0.249 0.000 2.144 345 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 345 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 345 G C 0.327 175.075 174.900 -0.253 0.000 0.988 345 G CA 0.326 45.309 45.100 -0.195 0.000 0.659 345 G HN 0.207 nan 8.290 nan 0.000 0.522 346 S N 0.489 115.975 115.700 -0.356 0.000 2.429 346 S HA 0.495 4.964 4.470 -0.001 0.000 0.292 346 S C 1.713 176.323 174.600 0.018 0.000 1.183 346 S CA 0.697 58.829 58.200 -0.112 0.000 1.088 346 S CB 0.672 63.929 63.200 0.095 0.000 1.018 346 S HN 0.443 nan 8.310 nan 0.000 0.511 347 S N 3.690 119.341 115.700 -0.081 0.000 2.469 347 S HA -0.052 4.418 4.470 -0.001 0.000 0.238 347 S C 0.426 174.916 174.600 -0.184 0.000 0.998 347 S CA 0.874 58.985 58.200 -0.148 0.000 0.957 347 S CB -0.324 62.748 63.200 -0.213 0.000 0.764 347 S HN 0.845 nan 8.310 nan 0.000 0.514 348 H N 1.140 120.274 119.070 0.106 0.000 2.671 348 H HA 0.202 4.757 4.556 -0.001 0.000 0.372 348 H C 0.513 175.653 175.328 -0.314 0.000 1.227 348 H CA -0.422 55.531 56.048 -0.158 0.000 1.426 348 H CB 0.283 29.783 29.762 -0.436 0.000 1.480 348 H HN 0.002 nan 8.280 nan 0.000 0.611 349 N N 1.529 120.054 118.700 -0.292 0.000 2.411 349 N HA -0.032 4.708 4.740 -0.001 0.000 0.259 349 N C -1.008 174.259 175.510 -0.405 0.000 1.103 349 N CA -0.180 52.737 53.050 -0.221 0.000 0.954 349 N CB 0.214 38.632 38.487 -0.115 0.000 1.085 349 N HN 0.583 nan 8.380 nan 0.000 0.485 350 W N 1.920 123.261 121.300 0.068 0.000 2.771 350 W HA 0.293 4.953 4.660 0.000 0.000 0.412 350 W C 1.627 178.092 176.519 -0.089 0.000 0.965 350 W CA -0.473 56.840 57.345 -0.054 0.000 2.045 350 W CB 0.259 29.670 29.460 -0.081 0.000 1.176 350 W HN 0.577 nan 8.180 nan 0.000 0.634 351 Q N 0.751 120.652 119.800 0.168 0.000 2.291 351 Q HA -0.241 4.099 4.340 -0.001 0.000 0.206 351 Q C 2.408 178.503 176.000 0.158 0.000 0.976 351 Q CA 1.839 57.724 55.803 0.136 0.000 0.875 351 Q CB -0.060 28.746 28.738 0.114 0.000 0.927 351 Q HN 0.521 nan 8.270 nan 0.000 0.450 352 H N -0.749 118.405 119.070 0.140 0.000 2.421 352 H HA -0.121 4.434 4.556 -0.000 0.000 0.298 352 H C 1.855 177.292 175.328 0.182 0.000 1.087 352 H CA 1.255 57.398 56.048 0.157 0.000 1.330 352 H CB -0.667 29.195 29.762 0.167 0.000 1.388 352 H HN 0.324 nan 8.280 nan 0.000 0.526 353 I N 2.005 122.537 120.570 -0.064 0.000 2.264 353 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 353 I C 2.515 178.670 176.117 0.064 0.000 1.111 353 I CA 2.160 63.461 61.300 0.002 0.000 1.382 353 I CB -0.298 37.688 38.000 -0.025 0.000 1.060 353 I HN 0.454 nan 8.210 nan 0.000 0.418 354 T N -3.764 110.834 114.554 0.074 0.000 3.051 354 T HA 0.021 4.371 4.350 -0.001 0.000 0.255 354 T C 1.324 176.075 174.700 0.085 0.000 1.085 354 T CA 0.407 62.549 62.100 0.071 0.000 1.109 354 T CB -0.116 68.787 68.868 0.059 0.000 0.921 354 T HN 0.150 nan 8.240 nan 0.000 0.488 355 D N 1.195 121.662 120.400 0.112 0.000 2.305 355 D HA 0.128 4.768 4.640 -0.001 0.000 0.206 355 D C 1.044 177.419 176.300 0.125 0.000 0.974 355 D CA 0.418 54.484 54.000 0.110 0.000 0.871 355 D CB -0.011 40.862 40.800 0.121 0.000 0.947 355 D HN 0.530 nan 8.370 nan 0.000 0.516 356 Q N -0.156 119.736 119.800 0.154 0.000 2.396 356 Q HA 0.463 4.803 4.340 -0.001 0.000 0.221 356 Q C 0.071 176.147 176.000 0.127 0.000 1.025 356 Q CA -0.335 55.566 55.803 0.163 0.000 0.946 356 Q CB 1.311 30.176 28.738 0.212 0.000 1.224 356 Q HN 0.111 nan 8.270 nan 0.000 0.539 357 I N -3.143 117.503 120.570 0.126 0.000 3.294 357 I HA 0.887 5.056 4.170 -0.001 0.000 0.311 357 I C 0.461 176.614 176.117 0.060 0.000 1.111 357 I CA -0.452 60.906 61.300 0.096 0.000 0.976 357 I CB 1.486 39.550 38.000 0.107 0.000 1.260 357 I HN 0.716 nan 8.210 nan 0.000 0.474 358 G N 1.263 110.078 108.800 0.024 0.000 2.488 358 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.237 358 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.237 358 G C 0.152 174.912 174.900 -0.234 0.000 1.209 358 G CA 0.106 45.145 45.100 -0.102 0.000 0.929 358 G HN 0.722 nan 8.290 nan 0.000 0.578 359 M N 0.171 119.412 119.600 -0.599 0.000 2.502 359 M HA 0.370 4.850 4.480 -0.001 0.000 0.243 359 M C 0.451 176.254 176.300 -0.829 0.000 1.130 359 M CA 0.802 55.623 55.300 -0.800 0.000 1.055 359 M CB 0.098 32.009 32.600 -1.148 0.000 1.457 359 M HN 0.275 nan 8.290 nan 0.000 0.488 360 F N -1.320 118.578 119.950 -0.086 0.000 2.835 360 F HA 0.559 5.086 4.527 -0.001 0.000 0.373 360 F C -0.257 175.573 175.800 0.050 0.000 1.209 360 F CA -1.417 56.579 58.000 -0.007 0.000 1.082 360 F CB 0.840 39.848 39.000 0.013 0.000 1.472 360 F HN -0.245 nan 8.300 nan 0.000 0.519 361 C N 0.804 120.339 119.300 0.392 0.000 2.642 361 C HA 0.587 5.046 4.460 -0.001 0.000 0.344 361 C C -1.415 173.801 174.990 0.377 0.000 1.110 361 C CA -0.794 58.408 59.018 0.306 0.000 1.298 361 C CB -0.176 27.682 27.740 0.196 0.000 1.827 361 C HN 0.597 nan 8.230 nan 0.000 0.467 362 F N 5.798 125.860 119.950 0.187 0.000 2.359 362 F HA 0.286 4.813 4.527 -0.001 0.000 0.355 362 F C 1.836 177.794 175.800 0.264 0.000 1.132 362 F CA 0.044 58.115 58.000 0.118 0.000 1.246 362 F CB 0.853 39.827 39.000 -0.043 0.000 1.569 362 F HN 0.814 nan 8.300 nan 0.000 0.561 363 T N 0.024 114.683 114.554 0.176 0.000 2.778 363 T HA -0.027 4.323 4.350 -0.001 0.000 0.269 363 T C 1.950 176.815 174.700 0.275 0.000 1.050 363 T CA 1.434 63.714 62.100 0.301 0.000 1.137 363 T CB -0.570 68.422 68.868 0.206 0.000 0.860 363 T HN 1.095 nan 8.240 nan 0.000 0.468 364 G N 1.191 109.919 108.800 -0.119 0.000 2.241 364 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 364 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 364 G C 0.132 174.964 174.900 -0.114 0.000 0.998 364 G CA 0.007 45.006 45.100 -0.168 0.000 0.621 364 G HN 0.711 nan 8.290 nan 0.000 0.519 365 L N 1.127 122.333 121.223 -0.029 0.000 2.628 365 L HA 0.129 4.469 4.340 -0.001 0.000 0.292 365 L C 1.060 177.895 176.870 -0.059 0.000 1.250 365 L CA 0.562 55.392 54.840 -0.016 0.000 0.892 365 L CB 0.155 42.225 42.059 0.018 0.000 1.138 365 L HN 0.255 nan 8.230 nan 0.000 0.502 366 K N 4.523 124.898 120.400 -0.043 0.000 2.107 366 K HA 0.197 4.516 4.320 -0.001 0.000 0.251 366 K C -1.506 175.075 176.600 -0.032 0.000 1.012 366 K CA -1.353 54.908 56.287 -0.044 0.000 0.920 366 K CB 0.261 32.738 32.500 -0.039 0.000 1.033 366 K HN 0.280 nan 8.250 nan 0.000 0.478 367 P HA -0.186 nan 4.420 nan 0.000 0.218 367 P C 0.221 177.510 177.300 -0.018 0.000 1.148 367 P CA 1.373 64.460 63.100 -0.021 0.000 0.822 367 P CB 0.256 31.947 31.700 -0.016 0.000 0.784 368 E N -0.340 119.850 120.200 -0.016 0.000 2.031 368 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 368 E C 2.174 178.768 176.600 -0.010 0.000 0.994 368 E CA 1.121 57.513 56.400 -0.012 0.000 0.800 368 E CB -1.171 28.522 29.700 -0.010 0.000 0.752 368 E HN 0.138 nan 8.360 nan 0.000 0.447 369 Q N 0.441 120.236 119.800 -0.008 0.000 2.082 369 Q HA -0.204 4.136 4.340 -0.001 0.000 0.211 369 Q C 2.448 178.445 176.000 -0.004 0.000 1.002 369 Q CA 1.710 57.513 55.803 -0.001 0.000 0.868 369 Q CB -1.478 27.262 28.738 0.003 0.000 0.931 369 Q HN 0.400 nan 8.270 nan 0.000 0.414 370 V N -0.105 119.801 119.914 -0.014 0.000 2.250 370 V HA -0.371 3.749 4.120 -0.001 0.000 0.250 370 V C 1.978 178.053 176.094 -0.033 0.000 1.060 370 V CA 2.687 64.974 62.300 -0.022 0.000 1.030 370 V CB -0.549 31.260 31.823 -0.022 0.000 0.643 370 V HN 0.430 nan 8.190 nan 0.000 0.445 371 E N -0.325 119.857 120.200 -0.030 0.000 2.049 371 E HA -0.248 4.102 4.350 -0.001 0.000 0.198 371 E C 2.524 179.105 176.600 -0.033 0.000 1.007 371 E CA 1.975 58.352 56.400 -0.039 0.000 0.809 371 E CB -0.244 29.440 29.700 -0.026 0.000 0.749 371 E HN 0.583 nan 8.360 nan 0.000 0.450 372 R N 0.134 120.630 120.500 -0.007 0.000 2.117 372 R HA -0.181 4.159 4.340 -0.001 0.000 0.243 372 R C 2.480 178.825 176.300 0.075 0.000 1.143 372 R CA 1.127 57.237 56.100 0.017 0.000 0.968 372 R CB -0.343 29.978 30.300 0.034 0.000 0.863 372 R HN 0.274 nan 8.270 nan 0.000 0.444 373 L N -0.382 120.886 121.223 0.075 0.000 2.027 373 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 373 L C 2.377 179.293 176.870 0.077 0.000 1.074 373 L CA 1.546 56.470 54.840 0.141 0.000 0.745 373 L CB -0.841 41.231 42.059 0.022 0.000 0.898 373 L HN 0.254 nan 8.230 nan 0.000 0.433 374 T N -0.451 114.047 114.554 -0.093 0.000 2.652 374 T HA -0.253 4.097 4.350 -0.001 0.000 0.267 374 T C 1.910 176.529 174.700 -0.136 0.000 1.039 374 T CA 1.553 63.477 62.100 -0.293 0.000 1.153 374 T CB -0.127 68.460 68.868 -0.470 0.000 0.863 374 T HN 0.192 nan 8.240 nan 0.000 0.428 375 K N 0.809 121.163 120.400 -0.076 0.000 1.978 375 K HA -0.139 4.181 4.320 -0.001 0.000 0.214 375 K C 2.456 179.029 176.600 -0.045 0.000 1.049 375 K CA 1.750 58.012 56.287 -0.042 0.000 0.939 375 K CB -0.090 32.384 32.500 -0.042 0.000 0.721 375 K HN 0.356 nan 8.250 nan 0.000 0.441 376 E N -1.331 118.810 120.200 -0.098 0.000 2.152 376 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 376 E C 0.942 177.294 176.600 -0.413 0.000 0.983 376 E CA 1.029 57.251 56.400 -0.297 0.000 0.818 376 E CB 0.190 29.594 29.700 -0.494 0.000 0.758 376 E HN 0.302 nan 8.360 nan 0.000 0.467 377 F N -0.917 119.072 119.950 0.065 0.000 2.781 377 F HA 0.203 4.730 4.527 -0.001 0.000 0.322 377 F C 0.322 176.275 175.800 0.255 0.000 1.108 377 F CA -0.300 57.803 58.000 0.173 0.000 1.179 377 F CB 0.775 39.795 39.000 0.034 0.000 1.072 377 F HN -0.277 nan 8.300 nan 0.000 0.545 378 S N 1.200 117.101 115.700 0.335 0.000 3.614 378 S HA -0.249 4.221 4.470 -0.001 0.000 0.360 378 S C 0.008 174.942 174.600 0.556 0.000 1.023 378 S CA 0.283 58.739 58.200 0.426 0.000 1.114 378 S CB -2.365 61.101 63.200 0.444 0.000 0.907 378 S HN 0.394 nan 8.310 nan 0.000 0.470 379 I N 1.621 122.393 120.570 0.338 0.000 2.312 379 I HA 0.377 4.546 4.170 -0.001 0.000 0.290 379 I C -0.219 175.999 176.117 0.168 0.000 1.008 379 I CA -0.501 60.992 61.300 0.322 0.000 1.226 379 I CB 0.707 38.809 38.000 0.170 0.000 1.371 379 I HN 0.152 nan 8.210 nan 0.000 0.468 380 Y N 7.680 128.088 120.300 0.181 0.000 2.328 380 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 380 Y C 0.366 176.316 175.900 0.084 0.000 1.008 380 Y CA -0.663 57.526 58.100 0.149 0.000 1.129 380 Y CB 1.402 39.999 38.460 0.229 0.000 1.185 380 Y HN 0.474 nan 8.280 nan 0.000 0.476 381 M N 0.589 120.273 119.600 0.140 0.000 2.924 381 M HA 0.613 5.092 4.480 -0.001 0.000 0.271 381 M C -1.167 175.180 176.300 0.077 0.000 1.280 381 M CA -0.909 54.454 55.300 0.105 0.000 0.813 381 M CB 2.000 34.646 32.600 0.078 0.000 1.658 381 M HN 0.496 nan 8.290 nan 0.000 0.467 382 T N -0.571 114.021 114.554 0.063 0.000 2.910 382 T HA 0.366 4.715 4.350 -0.001 0.000 0.293 382 T C 0.798 175.513 174.700 0.025 0.000 1.015 382 T CA -0.700 61.427 62.100 0.045 0.000 1.094 382 T CB 1.068 69.958 68.868 0.037 0.000 0.968 382 T HN 0.679 nan 8.240 nan 0.000 0.521 383 K N 1.281 121.693 120.400 0.020 0.000 2.286 383 K HA -0.114 4.206 4.320 -0.001 0.000 0.203 383 K C 1.224 177.822 176.600 -0.003 0.000 1.045 383 K CA 1.285 57.576 56.287 0.006 0.000 0.935 383 K CB -0.557 31.946 32.500 0.005 0.000 0.737 383 K HN 0.876 nan 8.250 nan 0.000 0.460 384 D N -0.639 119.771 120.400 0.016 0.000 2.323 384 D HA 0.074 4.713 4.640 -0.001 0.000 0.239 384 D C 0.903 177.120 176.300 -0.139 0.000 1.129 384 D CA 0.481 54.481 54.000 -0.000 0.000 0.865 384 D CB -0.459 40.439 40.800 0.164 0.000 0.913 384 D HN 0.169 nan 8.370 nan 0.000 0.517 385 G N 1.101 109.846 108.800 -0.091 0.000 2.179 385 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.257 385 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.257 385 G C 0.206 175.067 174.900 -0.066 0.000 1.010 385 G CA 0.106 45.138 45.100 -0.113 0.000 0.736 385 G HN 0.629 nan 8.290 nan 0.000 0.513 386 R N 0.726 121.250 120.500 0.040 0.000 2.196 386 R HA 0.541 4.881 4.340 -0.001 0.000 0.340 386 R C 0.674 177.050 176.300 0.127 0.000 1.043 386 R CA -0.659 55.528 56.100 0.143 0.000 0.883 386 R CB 0.053 30.422 30.300 0.114 0.000 1.078 386 R HN 0.559 nan 8.270 nan 0.000 0.462 387 I N 1.299 121.987 120.570 0.198 0.000 2.433 387 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 387 I C -0.125 176.197 176.117 0.341 0.000 1.001 387 I CA -0.775 60.654 61.300 0.214 0.000 1.119 387 I CB 2.025 40.099 38.000 0.123 0.000 1.289 387 I HN 0.473 nan 8.210 nan 0.000 0.438 388 S N 4.535 120.434 115.700 0.332 0.000 2.465 388 S HA 0.138 4.608 4.470 -0.001 0.000 0.307 388 S C 0.837 175.464 174.600 0.044 0.000 1.187 388 S CA -0.430 57.891 58.200 0.201 0.000 1.141 388 S CB 0.344 63.623 63.200 0.130 0.000 1.108 388 S HN 0.574 nan 8.310 nan 0.000 0.525 389 V N 5.425 125.336 119.914 -0.004 0.000 3.041 389 V HA -0.011 4.108 4.120 -0.001 0.000 0.260 389 V C 2.341 178.411 176.094 -0.041 0.000 1.105 389 V CA 1.704 63.998 62.300 -0.009 0.000 1.125 389 V CB -0.773 31.054 31.823 0.007 0.000 0.730 389 V HN 0.961 nan 8.190 nan 0.000 0.479 390 A N -0.098 122.673 122.820 -0.081 0.000 2.167 390 A HA 0.152 4.472 4.320 -0.001 0.000 0.214 390 A C 2.023 179.531 177.584 -0.126 0.000 1.151 390 A CA 1.115 53.126 52.037 -0.043 0.000 0.735 390 A CB -0.337 18.662 19.000 -0.003 0.000 0.802 390 A HN 0.534 nan 8.150 nan 0.000 0.467 391 G N -0.669 108.066 108.800 -0.107 0.000 3.337 391 G HA2 0.372 4.332 3.960 -0.001 0.000 0.246 391 G HA3 0.372 4.332 3.960 -0.001 0.000 0.246 391 G C 0.246 175.082 174.900 -0.106 0.000 1.131 391 G CA 0.641 45.663 45.100 -0.130 0.000 0.773 391 G HN 0.658 nan 8.290 nan 0.000 0.544 392 V N 0.475 120.333 119.914 -0.092 0.000 2.394 392 V HA 0.835 4.955 4.120 -0.001 0.000 0.282 392 V C 0.125 176.169 176.094 -0.083 0.000 1.031 392 V CA -0.612 61.652 62.300 -0.060 0.000 0.881 392 V CB 0.878 32.685 31.823 -0.025 0.000 0.982 392 V HN 0.315 nan 8.190 nan 0.000 0.451 393 A N 4.712 127.492 122.820 -0.067 0.000 2.252 393 A HA 0.618 4.938 4.320 -0.001 0.000 0.305 393 A C 1.324 178.884 177.584 -0.040 0.000 1.097 393 A CA 0.271 52.266 52.037 -0.069 0.000 0.849 393 A CB 1.130 20.095 19.000 -0.060 0.000 1.142 393 A HN 1.061 nan 8.150 nan 0.000 0.499 394 S N -0.109 115.568 115.700 -0.038 0.000 2.368 394 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 394 S C 2.099 176.690 174.600 -0.015 0.000 1.030 394 S CA 2.037 60.223 58.200 -0.024 0.000 0.999 394 S CB -0.405 62.783 63.200 -0.021 0.000 0.844 394 S HN 1.043 nan 8.310 nan 0.000 0.459 395 S N 2.057 117.747 115.700 -0.018 0.000 2.555 395 S HA -0.049 4.421 4.470 -0.001 0.000 0.230 395 S C 0.985 175.582 174.600 -0.004 0.000 0.978 395 S CA 1.022 59.214 58.200 -0.014 0.000 0.934 395 S CB -0.405 62.782 63.200 -0.022 0.000 0.766 395 S HN 0.725 nan 8.310 nan 0.000 0.533 396 N N -0.004 118.699 118.700 0.005 0.000 2.159 396 N HA 0.144 4.884 4.740 -0.001 0.000 0.217 396 N C 0.997 176.549 175.510 0.070 0.000 1.223 396 N CA 0.182 53.259 53.050 0.045 0.000 0.896 396 N CB -0.226 38.281 38.487 0.033 0.000 1.064 396 N HN 0.186 nan 8.380 nan 0.000 0.518 397 V N 0.922 120.850 119.914 0.023 0.000 2.332 397 V HA -0.095 4.025 4.120 -0.001 0.000 0.248 397 V C 2.091 178.188 176.094 0.005 0.000 1.055 397 V CA 2.557 64.858 62.300 0.002 0.000 1.038 397 V CB -1.062 30.750 31.823 -0.018 0.000 0.651 397 V HN 0.435 nan 8.190 nan 0.000 0.450 398 G N -1.845 106.969 108.800 0.024 0.000 2.442 398 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.219 398 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.219 398 G C 1.534 176.477 174.900 0.071 0.000 1.141 398 G CA 1.249 46.367 45.100 0.030 0.000 0.763 398 G HN 0.691 nan 8.290 nan 0.000 0.554 399 Y N 0.575 120.856 120.300 -0.033 0.000 2.263 399 Y HA 0.151 4.701 4.550 0.001 0.000 0.292 399 Y C 2.418 178.272 175.900 -0.077 0.000 1.130 399 Y CA 0.868 58.954 58.100 -0.023 0.000 1.179 399 Y CB -0.161 38.299 38.460 0.001 0.000 0.998 399 Y HN 0.104 nan 8.280 nan 0.000 0.532 400 L N -0.189 120.999 121.223 -0.059 0.000 2.042 400 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 400 L C 2.572 179.273 176.870 -0.283 0.000 1.076 400 L CA 1.641 56.369 54.840 -0.187 0.000 0.749 400 L CB -0.820 41.194 42.059 -0.076 0.000 0.893 400 L HN 0.438 nan 8.230 nan 0.000 0.432 401 A N -0.938 121.766 122.820 -0.193 0.000 1.877 401 A HA -0.332 3.988 4.320 -0.001 0.000 0.216 401 A C 2.031 179.502 177.584 -0.187 0.000 1.186 401 A CA 2.009 53.918 52.037 -0.213 0.000 0.620 401 A CB -0.918 17.992 19.000 -0.149 0.000 0.822 401 A HN 0.647 nan 8.150 nan 0.000 0.443 402 H N -0.049 118.869 119.070 -0.254 0.000 2.321 402 H HA 0.027 4.583 4.556 -0.000 0.000 0.300 402 H C 2.200 177.290 175.328 -0.398 0.000 1.087 402 H CA 2.044 57.964 56.048 -0.214 0.000 1.319 402 H CB -0.338 29.304 29.762 -0.200 0.000 1.379 402 H HN 0.384 nan 8.280 nan 0.000 0.501 403 A N 0.759 123.089 122.820 -0.817 0.000 1.883 403 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 403 A C 2.634 179.802 177.584 -0.694 0.000 1.186 403 A CA 1.799 52.998 52.037 -1.397 0.000 0.624 403 A CB -0.996 16.924 19.000 -1.801 0.000 0.822 403 A HN 0.526 nan 8.150 nan 0.000 0.444 404 I N -1.322 118.964 120.570 -0.472 0.000 2.163 404 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 404 I C 2.577 178.597 176.117 -0.161 0.000 1.085 404 I CA 1.951 63.072 61.300 -0.298 0.000 1.347 404 I CB -0.432 37.345 38.000 -0.371 0.000 1.044 404 I HN 0.573 nan 8.210 nan 0.000 0.408 405 H N 1.009 119.908 119.070 -0.285 0.000 2.321 405 H HA -0.074 4.481 4.556 -0.001 0.000 0.300 405 H C 1.356 176.611 175.328 -0.121 0.000 1.087 405 H CA 1.110 57.064 56.048 -0.156 0.000 1.319 405 H CB -0.103 29.550 29.762 -0.182 0.000 1.379 405 H HN 0.169 nan 8.280 nan 0.000 0.501 409 T N 0.645 115.215 114.554 0.027 0.000 3.067 409 T HA 0.080 4.430 4.350 -0.001 0.000 0.257 409 T C 0.923 175.736 174.700 0.187 0.000 1.105 409 T CA 1.061 63.253 62.100 0.154 0.000 1.104 409 T CB -0.019 69.061 68.868 0.355 0.000 0.925 409 T HN 0.511 nan 8.240 nan 0.000 0.498 410 K N 0.000 120.384 120.400 -0.027 0.000 2.780 410 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 410 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 410 K CB 0.000 32.269 32.500 -0.385 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543