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 2pg0_1_A DATA FIRST_RESID 6 DATA SEQUENCE TARYLREEHH MFRAAFRKFL EKEAYPHYND WEKRGIIPRS FWAKMGENGF DATA SEQUENCE LCPWVDEKYG GLNADFAYSV VINEELEKVG SSLVGIGLHN DIVTPYIASY DATA SEQUENCE GTEEQKQKWL PKCVTGELIT AIAMTEPGAG SDLANISTTA VKDGDYYIVN DATA SEQUENCE GQKTFITNGI HADLIVVACK TDPQAKPPHR GISLLVVERD TPGFTRGRKL DATA SEQUENCE EKVGLHAQDT AELFFQDAKV PAYNLLGEEG KGFYYLMEKL QQERLVVAIA DATA SEQUENCE AQTAAEVMFS LTKQYVKQRT AFGKRVSEFQ TVQFRLAEMA TEIALGRTFV DATA SEQUENCE DRVIEEHMAG KQIVTEVSMA KWWITEMAKR VAAEAMQLHG GYGYMEEYEI DATA SEQUENCE ARRYRDIPVS AIYAGTNEMM KTIIARQLDL 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.670 174.700 -0.049 0.000 1.109 6 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 6 T CB 0.000 68.852 68.868 -0.028 0.000 0.612 7 A N 1.881 124.635 122.820 -0.110 0.000 2.304 7 A HA 0.710 5.030 4.320 -0.001 0.000 0.323 7 A C 1.123 178.559 177.584 -0.247 0.000 1.195 7 A CA -1.046 50.897 52.037 -0.156 0.000 0.826 7 A CB 0.890 19.762 19.000 -0.215 0.000 1.184 7 A HN 0.898 nan 8.150 nan 0.000 0.496 8 R N 1.103 121.544 120.500 -0.099 0.000 2.316 8 R HA -0.080 4.259 4.340 -0.001 0.000 0.202 8 R C 0.616 176.889 176.300 -0.044 0.000 1.029 8 R CA 1.419 57.488 56.100 -0.051 0.000 1.018 8 R CB -0.284 30.025 30.300 0.015 0.000 0.888 8 R HN 0.965 nan 8.270 nan 0.000 0.471 9 Y N -0.983 119.289 120.300 -0.047 0.000 2.544 9 Y HA 0.244 4.793 4.550 -0.001 0.000 0.286 9 Y C 0.432 176.203 175.900 -0.215 0.000 1.141 9 Y CA -0.318 57.723 58.100 -0.098 0.000 1.299 9 Y CB -0.032 38.375 38.460 -0.089 0.000 1.030 9 Y HN -0.176 nan 8.280 nan 0.000 0.543 10 L N 4.264 125.212 121.223 -0.460 0.000 2.282 10 L HA 0.474 4.814 4.340 -0.001 0.000 0.288 10 L C 0.130 176.898 176.870 -0.171 0.000 1.033 10 L CA -0.821 53.768 54.840 -0.417 0.000 0.807 10 L CB 1.282 43.010 42.059 -0.552 0.000 1.209 10 L HN 0.243 nan 8.230 nan 0.000 0.423 11 R N 0.860 121.406 120.500 0.077 0.000 2.893 11 R HA 0.407 4.747 4.340 -0.001 0.000 0.245 11 R C 0.486 176.751 176.300 -0.058 0.000 1.192 11 R CA -0.827 55.291 56.100 0.030 0.000 1.077 11 R CB 0.878 31.219 30.300 0.068 0.000 1.253 11 R HN 0.323 nan 8.270 nan 0.000 0.505 12 E N 0.822 121.074 120.200 0.087 0.000 2.114 12 E HA -0.278 4.072 4.350 -0.001 0.000 0.199 12 E C 1.706 178.339 176.600 0.055 0.000 1.008 12 E CA 2.493 58.989 56.400 0.160 0.000 0.810 12 E CB -0.143 29.628 29.700 0.118 0.000 0.739 12 E HN 0.747 nan 8.360 nan 0.000 0.456 13 E N -1.070 119.091 120.200 -0.064 0.000 2.118 13 E HA -0.280 4.070 4.350 -0.001 0.000 0.195 13 E C 1.788 178.292 176.600 -0.160 0.000 0.992 13 E CA 1.702 58.041 56.400 -0.102 0.000 0.804 13 E CB -0.582 29.024 29.700 -0.157 0.000 0.741 13 E HN 0.547 nan 8.360 nan 0.000 0.458 14 H N -0.356 118.591 119.070 -0.206 0.000 2.428 14 H HA 0.024 4.580 4.556 -0.001 0.000 0.296 14 H C 1.743 177.016 175.328 -0.092 0.000 1.062 14 H CA 1.640 57.492 56.048 -0.327 0.000 1.350 14 H CB -0.122 29.331 29.762 -0.515 0.000 1.403 14 H HN 0.387 nan 8.280 nan 0.000 0.533 15 H N 0.221 119.371 119.070 0.134 0.000 2.357 15 H HA -0.101 4.454 4.556 -0.001 0.000 0.301 15 H C 2.266 177.665 175.328 0.117 0.000 1.082 15 H CA 1.483 57.595 56.048 0.106 0.000 1.342 15 H CB 0.033 29.832 29.762 0.062 0.000 1.389 15 H HN 0.387 nan 8.280 nan 0.000 0.511 16 M N -0.724 119.015 119.600 0.233 0.000 2.175 16 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 16 M C 1.889 178.325 176.300 0.227 0.000 1.063 16 M CA 1.507 56.922 55.300 0.192 0.000 1.119 16 M CB -0.610 32.085 32.600 0.157 0.000 1.377 16 M HN 0.159 nan 8.290 nan 0.000 0.415 17 F N 1.985 122.019 119.950 0.139 0.000 2.102 17 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 17 F C 2.760 178.681 175.800 0.202 0.000 1.105 17 F CA 1.779 59.898 58.000 0.199 0.000 1.239 17 F CB -0.372 38.776 39.000 0.247 0.000 0.991 17 F HN 0.032 nan 8.300 nan 0.000 0.474 18 R N 0.367 120.970 120.500 0.171 0.000 2.091 18 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 18 R C 2.350 178.673 176.300 0.039 0.000 1.136 18 R CA 1.456 57.615 56.100 0.098 0.000 0.959 18 R CB -0.718 29.696 30.300 0.189 0.000 0.856 18 R HN 0.412 nan 8.270 nan 0.000 0.437 19 A N 0.550 123.412 122.820 0.070 0.000 1.902 19 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 19 A C 2.332 179.936 177.584 0.033 0.000 1.181 19 A CA 1.657 53.726 52.037 0.053 0.000 0.623 19 A CB -0.696 18.346 19.000 0.071 0.000 0.818 19 A HN 0.541 nan 8.150 nan 0.000 0.443 20 A N -1.277 121.562 122.820 0.030 0.000 1.902 20 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 20 A C 2.038 179.648 177.584 0.043 0.000 1.181 20 A CA 1.639 53.714 52.037 0.064 0.000 0.623 20 A CB -0.691 18.377 19.000 0.113 0.000 0.818 20 A HN 0.613 nan 8.150 nan 0.000 0.443 21 F N 0.537 120.249 119.950 -0.396 0.000 2.146 21 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 21 F C 2.312 178.001 175.800 -0.184 0.000 1.096 21 F CA 1.623 59.267 58.000 -0.595 0.000 1.275 21 F CB -0.385 37.995 39.000 -1.033 0.000 1.008 21 F HN 0.203 nan 8.300 nan 0.000 0.480 22 R N 0.584 120.990 120.500 -0.156 0.000 2.096 22 R HA -0.209 4.131 4.340 -0.001 0.000 0.235 22 R C 2.413 178.689 176.300 -0.040 0.000 1.127 22 R CA 1.744 57.780 56.100 -0.107 0.000 0.968 22 R CB -0.332 29.959 30.300 -0.014 0.000 0.861 22 R HN 0.281 nan 8.270 nan 0.000 0.440 23 K N -0.378 120.027 120.400 0.008 0.000 2.057 23 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 23 K C 1.907 178.560 176.600 0.088 0.000 1.049 23 K CA 1.606 57.923 56.287 0.049 0.000 0.931 23 K CB -0.293 32.255 32.500 0.079 0.000 0.714 23 K HN 0.136 nan 8.250 nan 0.000 0.440 24 F N 1.599 121.531 119.950 -0.029 0.000 2.095 24 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 24 F C 1.625 177.416 175.800 -0.015 0.000 1.104 24 F CA 1.527 59.537 58.000 0.018 0.000 1.232 24 F CB -0.180 38.875 39.000 0.091 0.000 0.987 24 F HN -0.033 nan 8.300 nan 0.000 0.475 25 L N -0.073 121.088 121.223 -0.103 0.000 2.141 25 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 25 L C 2.317 179.238 176.870 0.086 0.000 1.094 25 L CA 1.424 56.196 54.840 -0.114 0.000 0.763 25 L CB -0.811 41.119 42.059 -0.215 0.000 0.908 25 L HN 0.187 nan 8.230 nan 0.000 0.437 26 E N 0.115 120.386 120.200 0.118 0.000 2.160 26 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 26 E C 2.125 178.750 176.600 0.042 0.000 0.991 26 E CA 1.211 57.669 56.400 0.096 0.000 0.810 26 E CB 0.098 29.775 29.700 -0.038 0.000 0.742 26 E HN 0.344 nan 8.360 nan 0.000 0.466 27 K N 0.302 120.692 120.400 -0.016 0.000 2.099 27 K HA -0.053 4.267 4.320 -0.001 0.000 0.203 27 K C 1.670 178.279 176.600 0.015 0.000 1.047 27 K CA 0.750 57.029 56.287 -0.012 0.000 0.963 27 K CB 0.426 32.903 32.500 -0.038 0.000 0.759 27 K HN -0.095 nan 8.250 nan 0.000 0.451 28 E N -0.486 119.621 120.200 -0.154 0.000 2.400 28 E HA 0.052 4.401 4.350 -0.001 0.000 0.195 28 E C 1.116 177.680 176.600 -0.060 0.000 1.012 28 E CA 0.654 56.950 56.400 -0.174 0.000 0.875 28 E CB 1.205 30.615 29.700 -0.482 0.000 0.859 28 E HN 0.385 nan 8.360 nan 0.000 0.498 29 A N -0.469 122.319 122.820 -0.053 0.000 1.989 29 A HA 0.127 4.447 4.320 -0.001 0.000 0.201 29 A C 1.737 179.130 177.584 -0.318 0.000 1.720 29 A CA -0.161 51.731 52.037 -0.242 0.000 0.956 29 A CB -0.646 18.267 19.000 -0.145 0.000 1.094 29 A HN 0.060 nan 8.150 nan 0.000 0.561 30 Y N 1.265 121.465 120.300 -0.166 0.000 2.114 30 Y HA -0.163 4.387 4.550 -0.001 0.000 0.282 30 Y C -0.363 175.432 175.900 -0.175 0.000 1.165 30 Y CA 2.790 60.788 58.100 -0.170 0.000 1.148 30 Y CB -1.096 37.282 38.460 -0.138 0.000 0.972 30 Y HN 0.345 nan 8.280 nan 0.000 0.504 31 P HA -0.064 nan 4.420 nan 0.000 0.231 31 P C 0.695 177.816 177.300 -0.298 0.000 1.168 31 P CA 1.610 64.633 63.100 -0.129 0.000 0.779 31 P CB 0.111 31.720 31.700 -0.151 0.000 0.844 32 H N -3.084 115.718 119.070 -0.447 0.000 2.595 32 H HA 0.084 4.640 4.556 -0.001 0.000 0.265 32 H C 1.524 176.170 175.328 -1.136 0.000 0.953 32 H CA 0.177 55.775 56.048 -0.750 0.000 1.197 32 H CB -0.061 29.132 29.762 -0.947 0.000 1.438 32 H HN 0.126 nan 8.280 nan 0.000 0.531 33 Y N 2.869 122.624 120.300 -0.908 0.000 2.128 33 Y HA -0.266 4.283 4.550 -0.001 0.000 0.284 33 Y C 1.941 177.667 175.900 -0.291 0.000 1.154 33 Y CA 1.532 59.212 58.100 -0.700 0.000 1.149 33 Y CB -0.056 38.170 38.460 -0.390 0.000 0.976 33 Y HN 0.080 nan 8.280 nan 0.000 0.505 34 N N 0.429 119.079 118.700 -0.082 0.000 2.166 34 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 34 N C 1.331 176.802 175.510 -0.064 0.000 1.019 34 N CA 1.613 54.643 53.050 -0.032 0.000 0.856 34 N CB -0.545 37.939 38.487 -0.005 0.000 0.993 34 N HN 0.437 nan 8.380 nan 0.000 0.426 35 D N -0.348 119.984 120.400 -0.114 0.000 2.144 35 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 35 D C 1.701 178.067 176.300 0.111 0.000 0.984 35 D CA 0.581 54.569 54.000 -0.020 0.000 0.834 35 D CB -0.222 40.562 40.800 -0.027 0.000 0.955 35 D HN 0.325 nan 8.370 nan 0.000 0.465 36 W N 1.851 123.098 121.300 -0.089 0.000 2.358 36 W HA -0.036 4.623 4.660 -0.001 0.000 0.303 36 W C 2.222 178.650 176.519 -0.152 0.000 1.208 36 W CA 0.350 57.616 57.345 -0.132 0.000 1.274 36 W CB -1.048 28.270 29.460 -0.237 0.000 1.138 36 W HN 0.176 nan 8.180 nan 0.000 0.515 37 E N 0.321 120.536 120.200 0.025 0.000 2.077 37 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 37 E C 1.999 178.626 176.600 0.046 0.000 0.989 37 E CA 1.332 57.744 56.400 0.019 0.000 0.800 37 E CB -0.278 29.428 29.700 0.009 0.000 0.746 37 E HN 0.295 nan 8.360 nan 0.000 0.452 38 K N 0.411 120.834 120.400 0.039 0.000 2.063 38 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 38 K C 2.157 178.767 176.600 0.017 0.000 1.048 38 K CA 0.921 57.221 56.287 0.022 0.000 0.928 38 K CB 0.012 32.526 32.500 0.024 0.000 0.713 38 K HN -0.026 nan 8.250 nan 0.000 0.442 39 R N -0.715 119.814 120.500 0.048 0.000 2.153 39 R HA -0.012 4.328 4.340 -0.001 0.000 0.218 39 R C 1.473 177.779 176.300 0.010 0.000 1.072 39 R CA 1.111 57.234 56.100 0.039 0.000 0.990 39 R CB -0.078 30.268 30.300 0.077 0.000 0.889 39 R HN 0.521 nan 8.270 nan 0.000 0.452 40 G N 1.328 110.135 108.800 0.012 0.000 2.157 40 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.248 40 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.248 40 G C 0.155 175.043 174.900 -0.020 0.000 0.979 40 G CA 0.315 45.410 45.100 -0.008 0.000 0.650 40 G HN 0.382 nan 8.290 nan 0.000 0.529 41 I N -0.235 120.321 120.570 -0.022 0.000 2.842 41 I HA 0.537 4.707 4.170 -0.001 0.000 0.297 41 I C -0.811 175.239 176.117 -0.112 0.000 1.380 41 I CA -1.395 59.862 61.300 -0.071 0.000 1.018 41 I CB 1.726 39.644 38.000 -0.136 0.000 1.311 41 I HN 0.011 nan 8.210 nan 0.000 0.439 42 I N 8.011 128.478 120.570 -0.173 0.000 2.342 42 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 42 I C -2.051 173.972 176.117 -0.156 0.000 1.010 42 I CA -1.773 59.186 61.300 -0.569 0.000 1.308 42 I CB 1.108 38.703 38.000 -0.675 0.000 1.400 42 I HN 0.315 nan 8.210 nan 0.000 0.488 43 P HA 0.064 nan 4.420 nan 0.000 0.268 43 P C 0.299 177.644 177.300 0.076 0.000 1.205 43 P CA -0.369 62.742 63.100 0.018 0.000 0.771 43 P CB 0.706 32.430 31.700 0.039 0.000 0.858 44 R N 1.966 122.437 120.500 -0.048 0.000 2.133 44 R HA -0.131 4.209 4.340 -0.001 0.000 0.247 44 R C 2.241 178.575 176.300 0.057 0.000 1.151 44 R CA 2.081 58.081 56.100 -0.166 0.000 0.971 44 R CB -1.572 28.599 30.300 -0.214 0.000 0.866 44 R HN 0.698 nan 8.270 nan 0.000 0.447 45 S N -0.051 115.702 115.700 0.088 0.000 2.400 45 S HA -0.168 4.302 4.470 -0.001 0.000 0.232 45 S C 1.923 176.625 174.600 0.169 0.000 1.025 45 S CA 1.081 59.350 58.200 0.115 0.000 0.993 45 S CB -0.608 62.660 63.200 0.114 0.000 0.808 45 S HN 0.359 nan 8.310 nan 0.000 0.478 46 F N 1.247 121.234 119.950 0.062 0.000 2.102 46 F HA 0.054 4.580 4.527 -0.000 0.000 0.298 46 F C 1.845 177.707 175.800 0.104 0.000 1.105 46 F CA 1.063 59.096 58.000 0.055 0.000 1.239 46 F CB -0.597 38.324 39.000 -0.131 0.000 0.991 46 F HN 0.169 nan 8.300 nan 0.000 0.474 47 W N 0.512 121.783 121.300 -0.048 0.000 2.338 47 W HA -0.132 4.527 4.660 -0.001 0.000 0.304 47 W C 2.665 179.098 176.519 -0.145 0.000 1.212 47 W CA 2.144 59.410 57.345 -0.131 0.000 1.264 47 W CB -1.235 28.137 29.460 -0.146 0.000 1.142 47 W HN 0.109 nan 8.180 nan 0.000 0.512 48 A N 0.333 123.229 122.820 0.127 0.000 1.902 48 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 48 A C 1.909 179.501 177.584 0.014 0.000 1.181 48 A CA 1.992 54.062 52.037 0.055 0.000 0.623 48 A CB -0.657 18.373 19.000 0.050 0.000 0.818 48 A HN 0.321 nan 8.150 nan 0.000 0.443 49 K N -0.982 119.427 120.400 0.015 0.000 2.057 49 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 49 K C 2.126 178.701 176.600 -0.042 0.000 1.050 49 K CA 1.419 57.745 56.287 0.065 0.000 0.935 49 K CB -0.241 32.380 32.500 0.202 0.000 0.715 49 K HN 0.351 nan 8.250 nan 0.000 0.439 50 M N 0.089 119.586 119.600 -0.172 0.000 2.108 50 M HA -0.112 4.368 4.480 -0.001 0.000 0.261 50 M C 2.382 178.575 176.300 -0.179 0.000 1.066 50 M CA 1.797 56.969 55.300 -0.213 0.000 1.107 50 M CB -1.218 31.219 32.600 -0.273 0.000 1.356 50 M HN 0.351 nan 8.290 nan 0.000 0.406 51 G N 0.818 109.558 108.800 -0.101 0.000 2.402 51 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 51 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 51 G C 1.297 176.112 174.900 -0.142 0.000 1.162 51 G CA 1.006 46.058 45.100 -0.079 0.000 0.777 51 G HN 0.708 nan 8.290 nan 0.000 0.539 52 E N 0.184 120.305 120.200 -0.132 0.000 2.274 52 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 52 E C 1.532 177.993 176.600 -0.231 0.000 0.996 52 E CA 0.737 57.058 56.400 -0.132 0.000 0.840 52 E CB -0.261 29.401 29.700 -0.064 0.000 0.772 52 E HN 0.348 nan 8.360 nan 0.000 0.491 53 N N 0.455 118.914 118.700 -0.402 0.000 2.336 53 N HA 0.034 4.774 4.740 -0.001 0.000 0.189 53 N C 0.678 175.578 175.510 -1.018 0.000 1.113 53 N CA 0.808 53.434 53.050 -0.707 0.000 0.858 53 N CB 1.134 39.062 38.487 -0.932 0.000 0.970 53 N HN 0.443 nan 8.380 nan 0.000 0.471 54 G N 0.950 109.359 108.800 -0.651 0.000 2.136 54 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.242 54 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.242 54 G C 0.222 174.918 174.900 -0.339 0.000 0.989 54 G CA -0.204 44.626 45.100 -0.449 0.000 0.682 54 G HN 0.292 nan 8.290 nan 0.000 0.522 55 F N 0.237 120.101 119.950 -0.143 0.000 2.727 55 F HA 0.470 4.996 4.527 -0.000 0.000 0.302 55 F C 1.348 177.081 175.800 -0.113 0.000 1.097 55 F CA -0.542 57.362 58.000 -0.160 0.000 1.330 55 F CB 0.203 39.050 39.000 -0.254 0.000 1.084 55 F HN 0.118 nan 8.300 nan 0.000 0.578 56 L N -0.756 120.495 121.223 0.048 0.000 2.307 56 L HA 0.307 4.647 4.340 -0.001 0.000 0.284 56 L C 0.412 177.277 176.870 -0.009 0.000 1.023 56 L CA -0.923 53.976 54.840 0.098 0.000 0.810 56 L CB 1.499 43.655 42.059 0.162 0.000 1.231 56 L HN 0.000 nan 8.230 nan 0.000 0.423 57 C N 2.550 121.835 119.300 -0.026 0.000 3.744 57 C HA -0.101 4.359 4.460 -0.001 0.000 0.290 57 C C -0.612 174.018 174.990 -0.600 0.000 1.385 57 C CA -0.174 58.589 59.018 -0.424 0.000 2.099 57 C CB -2.033 25.389 27.740 -0.531 0.000 1.359 57 C HN 0.709 nan 8.230 nan 0.000 0.629 58 P HA -0.124 nan 4.420 nan 0.000 0.226 58 P C 1.681 178.845 177.300 -0.227 0.000 1.153 58 P CA 1.652 64.604 63.100 -0.246 0.000 0.777 58 P CB -0.194 31.401 31.700 -0.176 0.000 0.794 59 W N -0.086 121.184 121.300 -0.050 0.000 2.678 59 W HA 0.125 4.784 4.660 -0.001 0.000 0.256 59 W C 0.039 176.552 176.519 -0.010 0.000 1.280 59 W CA -0.319 57.011 57.345 -0.026 0.000 1.345 59 W CB -1.366 28.106 29.460 0.020 0.000 1.118 59 W HN -0.353 nan 8.180 nan 0.000 0.629 60 V N 3.115 122.650 119.914 -0.633 0.000 2.872 60 V HA -0.141 3.978 4.120 -0.001 0.000 0.307 60 V C 0.395 176.443 176.094 -0.077 0.000 1.072 60 V CA 0.166 62.188 62.300 -0.463 0.000 1.148 60 V CB 0.175 31.602 31.823 -0.661 0.000 0.954 60 V HN -0.087 nan 8.190 nan 0.000 0.490 61 D N 2.246 122.706 120.400 0.099 0.000 2.423 61 D HA 0.005 4.645 4.640 -0.001 0.000 0.238 61 D C 1.465 177.759 176.300 -0.011 0.000 1.142 61 D CA 0.420 54.460 54.000 0.067 0.000 0.884 61 D CB 0.721 41.573 40.800 0.087 0.000 1.199 61 D HN 0.778 nan 8.370 nan 0.000 0.438 62 E N 2.687 122.850 120.200 -0.062 0.000 2.209 62 E HA -0.334 4.016 4.350 -0.001 0.000 0.196 62 E C 1.428 177.954 176.600 -0.123 0.000 0.993 62 E CA 1.155 57.504 56.400 -0.086 0.000 0.819 62 E CB -0.333 29.318 29.700 -0.081 0.000 0.745 62 E HN 0.598 nan 8.360 nan 0.000 0.477 63 K N 0.225 120.495 120.400 -0.217 0.000 2.362 63 K HA -0.140 4.180 4.320 -0.001 0.000 0.200 63 K C 0.743 177.103 176.600 -0.400 0.000 1.046 63 K CA 1.113 57.198 56.287 -0.337 0.000 0.952 63 K CB -0.172 32.061 32.500 -0.446 0.000 0.753 63 K HN 0.226 nan 8.250 nan 0.000 0.466 64 Y N 0.015 120.281 120.300 -0.057 0.000 2.458 64 Y HA 0.311 4.861 4.550 -0.001 0.000 0.256 64 Y C 1.367 177.223 175.900 -0.073 0.000 1.159 64 Y CA -0.047 58.018 58.100 -0.058 0.000 1.261 64 Y CB 1.186 39.608 38.460 -0.064 0.000 1.119 64 Y HN 0.344 nan 8.280 nan 0.000 0.524 65 G N -0.627 108.183 108.800 0.017 0.000 2.184 65 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.206 65 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.206 65 G C 0.748 175.608 174.900 -0.066 0.000 0.995 65 G CA -0.265 44.819 45.100 -0.027 0.000 0.651 65 G HN 0.705 nan 8.290 nan 0.000 0.511 66 G N -0.792 107.964 108.800 -0.074 0.000 2.508 66 G HA2 0.583 4.543 3.960 -0.001 0.000 0.278 66 G HA3 0.583 4.543 3.960 -0.001 0.000 0.278 66 G C 0.873 175.693 174.900 -0.134 0.000 1.389 66 G CA -0.225 44.791 45.100 -0.140 0.000 1.050 66 G HN 0.638 nan 8.290 nan 0.000 0.522 67 L N -1.103 120.020 121.223 -0.165 0.000 2.966 67 L HA 0.244 4.583 4.340 -0.001 0.000 0.262 67 L C 0.536 177.318 176.870 -0.147 0.000 1.165 67 L CA -0.077 54.661 54.840 -0.171 0.000 0.978 67 L CB 0.009 41.923 42.059 -0.241 0.000 1.337 67 L HN 0.603 nan 8.230 nan 0.000 0.563 68 N N 0.658 119.305 118.700 -0.089 0.000 2.708 68 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 68 N C 0.309 175.805 175.510 -0.023 0.000 1.097 68 N CA 0.677 53.714 53.050 -0.021 0.000 0.710 68 N CB -0.654 37.822 38.487 -0.019 0.000 1.032 68 N HN 0.481 nan 8.380 nan 0.000 0.551 69 A N 0.625 123.396 122.820 -0.081 0.000 2.445 69 A HA 0.342 4.661 4.320 -0.001 0.000 0.242 69 A C 0.681 178.347 177.584 0.137 0.000 1.075 69 A CA 0.016 51.971 52.037 -0.138 0.000 0.777 69 A CB 0.357 19.100 19.000 -0.428 0.000 1.013 69 A HN 0.407 nan 8.150 nan 0.000 0.493 70 D N 0.396 120.955 120.400 0.265 0.000 2.398 70 D HA 0.060 4.699 4.640 -0.001 0.000 0.247 70 D C 0.554 177.043 176.300 0.315 0.000 1.227 70 D CA -0.581 53.590 54.000 0.285 0.000 0.980 70 D CB 0.083 41.042 40.800 0.264 0.000 1.106 70 D HN 0.337 nan 8.370 nan 0.000 0.493 71 F N 0.382 120.377 119.950 0.074 0.000 2.333 71 F HA 0.004 4.530 4.527 -0.001 0.000 0.300 71 F C 2.233 178.030 175.800 -0.004 0.000 1.083 71 F CA 1.373 59.385 58.000 0.019 0.000 1.395 71 F CB -0.451 38.517 39.000 -0.053 0.000 1.056 71 F HN 0.445 nan 8.300 nan 0.000 0.529 72 A N -0.620 122.151 122.820 -0.081 0.000 1.972 72 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 72 A C 1.947 179.334 177.584 -0.329 0.000 1.169 72 A CA 1.668 53.517 52.037 -0.313 0.000 0.635 72 A CB -1.412 17.211 19.000 -0.629 0.000 0.810 72 A HN 0.518 nan 8.150 nan 0.000 0.446 73 Y N 0.322 120.531 120.300 -0.152 0.000 2.224 73 Y HA -0.176 4.373 4.550 -0.001 0.000 0.289 73 Y C 3.044 178.821 175.900 -0.205 0.000 1.146 73 Y CA 1.698 59.662 58.100 -0.227 0.000 1.182 73 Y CB -0.342 37.899 38.460 -0.364 0.000 0.983 73 Y HN 0.278 nan 8.280 nan 0.000 0.524 74 S N -0.688 114.940 115.700 -0.120 0.000 2.383 74 S HA -0.151 4.318 4.470 -0.001 0.000 0.227 74 S C 2.225 176.647 174.600 -0.298 0.000 1.026 74 S CA 1.176 59.252 58.200 -0.207 0.000 0.981 74 S CB -0.543 62.476 63.200 -0.300 0.000 0.818 74 S HN 0.201 nan 8.310 nan 0.000 0.472 75 V N 1.463 121.086 119.914 -0.485 0.000 2.287 75 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 75 V C 2.313 178.375 176.094 -0.052 0.000 1.053 75 V CA 1.597 63.721 62.300 -0.294 0.000 1.027 75 V CB -0.832 30.820 31.823 -0.284 0.000 0.646 75 V HN 0.333 nan 8.190 nan 0.000 0.447 76 V N -0.206 119.710 119.914 0.005 0.000 2.287 76 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 76 V C 2.197 178.404 176.094 0.188 0.000 1.053 76 V CA 2.387 64.776 62.300 0.148 0.000 1.027 76 V CB -0.515 31.474 31.823 0.276 0.000 0.646 76 V HN 0.435 nan 8.190 nan 0.000 0.447 77 I N 0.525 121.162 120.570 0.111 0.000 2.127 77 I HA -0.261 3.908 4.170 -0.001 0.000 0.241 77 I C 2.365 178.595 176.117 0.187 0.000 1.075 77 I CA 1.749 63.043 61.300 -0.010 0.000 1.334 77 I CB -0.528 37.366 38.000 -0.176 0.000 1.040 77 I HN 0.376 nan 8.210 nan 0.000 0.405 78 N N 0.558 119.319 118.700 0.103 0.000 2.188 78 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 78 N C 1.711 177.298 175.510 0.129 0.000 1.018 78 N CA 1.145 54.264 53.050 0.114 0.000 0.858 78 N CB -0.284 38.242 38.487 0.066 0.000 0.989 78 N HN 0.460 nan 8.380 nan 0.000 0.426 79 E N 0.740 121.014 120.200 0.123 0.000 2.051 79 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 79 E C 1.517 178.201 176.600 0.140 0.000 0.991 79 E CA 0.779 57.252 56.400 0.123 0.000 0.799 79 E CB 0.064 29.837 29.700 0.121 0.000 0.748 79 E HN 0.279 nan 8.360 nan 0.000 0.449 80 E N 0.674 120.995 120.200 0.201 0.000 2.110 80 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 80 E C 2.242 178.894 176.600 0.087 0.000 0.988 80 E CA 0.663 57.168 56.400 0.176 0.000 0.804 80 E CB -0.156 29.704 29.700 0.267 0.000 0.745 80 E HN 0.311 nan 8.360 nan 0.000 0.458 81 L N 0.552 121.879 121.223 0.173 0.000 2.093 81 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 81 L C 2.517 179.397 176.870 0.016 0.000 1.085 81 L CA 1.067 55.965 54.840 0.098 0.000 0.755 81 L CB -0.241 41.940 42.059 0.203 0.000 0.904 81 L HN 0.063 nan 8.230 nan 0.000 0.435 82 E N 0.772 121.004 120.200 0.053 0.000 2.110 82 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 82 E C 2.036 178.622 176.600 -0.023 0.000 0.988 82 E CA 1.327 57.745 56.400 0.030 0.000 0.804 82 E CB 0.037 29.777 29.700 0.067 0.000 0.745 82 E HN 0.234 nan 8.360 nan 0.000 0.458 83 K N -0.455 119.945 120.400 -0.001 0.000 2.152 83 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 83 K C 1.971 178.510 176.600 -0.101 0.000 1.048 83 K CA 1.322 57.622 56.287 0.021 0.000 0.933 83 K CB -0.017 32.554 32.500 0.119 0.000 0.721 83 K HN 0.050 nan 8.250 nan 0.000 0.447 84 V N -0.024 119.666 119.914 -0.374 0.000 2.239 84 V HA -0.016 4.104 4.120 -0.001 0.000 0.242 84 V C 1.154 176.807 176.094 -0.736 0.000 1.038 84 V CA 1.452 63.292 62.300 -0.767 0.000 1.002 84 V CB -0.228 31.097 31.823 -0.831 0.000 0.641 84 V HN 0.507 nan 8.190 nan 0.000 0.449 85 G N -1.904 106.593 108.800 -0.504 0.000 2.411 85 G HA2 0.329 4.289 3.960 -0.001 0.000 0.295 85 G HA3 0.329 4.289 3.960 -0.001 0.000 0.295 85 G C 0.020 174.951 174.900 0.052 0.000 1.542 85 G CA 0.261 45.129 45.100 -0.386 0.000 0.814 85 G HN -0.079 nan 8.290 nan 0.000 0.557 86 S N -0.015 115.767 115.700 0.136 0.000 2.474 86 S HA -0.064 4.406 4.470 -0.001 0.000 0.235 86 S C 2.409 177.145 174.600 0.227 0.000 0.997 86 S CA 1.410 59.712 58.200 0.171 0.000 0.949 86 S CB -0.017 63.271 63.200 0.147 0.000 0.766 86 S HN 0.568 nan 8.310 nan 0.000 0.517 87 S N 1.403 117.301 115.700 0.330 0.000 2.507 87 S HA 0.134 4.604 4.470 -0.001 0.000 0.235 87 S C 1.285 176.020 174.600 0.225 0.000 0.988 87 S CA 0.503 58.853 58.200 0.250 0.000 0.944 87 S CB -0.227 63.070 63.200 0.160 0.000 0.762 87 S HN 0.433 nan 8.310 nan 0.000 0.526 88 L N 1.559 122.936 121.223 0.256 0.000 2.612 88 L HA 0.065 4.404 4.340 -0.001 0.000 0.230 88 L C 1.922 178.883 176.870 0.152 0.000 1.140 88 L CA 0.009 54.959 54.840 0.182 0.000 0.896 88 L CB -0.313 41.857 42.059 0.185 0.000 1.065 88 L HN 0.258 nan 8.230 nan 0.000 0.447 89 V N -3.351 116.656 119.914 0.154 0.000 2.688 89 V HA -0.120 3.999 4.120 -0.001 0.000 0.256 89 V C 2.248 178.431 176.094 0.149 0.000 1.084 89 V CA 1.763 64.139 62.300 0.128 0.000 1.103 89 V CB -1.515 30.359 31.823 0.085 0.000 0.688 89 V HN 0.401 nan 8.190 nan 0.000 0.480 90 G N 0.423 109.347 108.800 0.206 0.000 2.448 90 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.219 90 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.219 90 G C 1.465 176.625 174.900 0.432 0.000 1.127 90 G CA 1.156 46.459 45.100 0.339 0.000 0.766 90 G HN 0.573 nan 8.290 nan 0.000 0.552 91 I N 1.041 121.715 120.570 0.174 0.000 2.193 91 I HA -0.022 4.147 4.170 -0.001 0.000 0.240 91 I C 3.099 179.342 176.117 0.210 0.000 1.084 91 I CA 1.031 62.341 61.300 0.017 0.000 1.365 91 I CB -0.475 37.419 38.000 -0.177 0.000 1.064 91 I HN 0.207 nan 8.210 nan 0.000 0.410 92 G N 1.039 109.944 108.800 0.175 0.000 2.442 92 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 92 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 92 G C 1.702 176.724 174.900 0.202 0.000 1.141 92 G CA 0.843 46.048 45.100 0.174 0.000 0.763 92 G HN 0.291 nan 8.290 nan 0.000 0.554 93 L N -0.092 121.258 121.223 0.212 0.000 1.994 93 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 93 L C 2.592 179.627 176.870 0.274 0.000 1.071 93 L CA 2.737 57.700 54.840 0.205 0.000 0.745 93 L CB -0.742 41.420 42.059 0.172 0.000 0.892 93 L HN 0.406 nan 8.230 nan 0.000 0.431 94 H N -0.461 118.779 119.070 0.282 0.000 2.290 94 H HA -0.173 4.383 4.556 -0.001 0.000 0.298 94 H C 2.071 177.584 175.328 0.307 0.000 1.087 94 H CA 2.419 58.654 56.048 0.311 0.000 1.291 94 H CB -0.092 29.971 29.762 0.500 0.000 1.369 94 H HN 0.382 nan 8.280 nan 0.000 0.492 95 N N 0.037 118.931 118.700 0.323 0.000 2.084 95 N HA -0.111 4.628 4.740 -0.001 0.000 0.190 95 N C 0.828 176.592 175.510 0.424 0.000 1.030 95 N CA 1.767 55.021 53.050 0.340 0.000 0.849 95 N CB 0.009 38.691 38.487 0.324 0.000 1.012 95 N HN 0.545 nan 8.380 nan 0.000 0.423 96 D N -1.371 119.190 120.400 0.268 0.000 2.474 96 D HA 0.259 4.899 4.640 -0.001 0.000 0.213 96 D C 1.432 177.800 176.300 0.112 0.000 1.120 96 D CA 0.022 54.127 54.000 0.176 0.000 0.836 96 D CB 1.077 41.999 40.800 0.202 0.000 1.019 96 D HN 0.229 nan 8.370 nan 0.000 0.507 97 I N -0.245 120.416 120.570 0.153 0.000 3.366 97 I HA -0.040 4.130 4.170 -0.001 0.000 0.267 97 I C 2.077 178.356 176.117 0.270 0.000 1.149 97 I CA 0.292 61.694 61.300 0.169 0.000 1.436 97 I CB 0.441 38.532 38.000 0.153 0.000 1.379 97 I HN -0.223 nan 8.210 nan 0.000 0.460 98 V N 0.582 120.631 119.914 0.226 0.000 2.341 98 V HA -0.166 3.954 4.120 -0.001 0.000 0.240 98 V C 2.684 178.924 176.094 0.243 0.000 1.035 98 V CA 2.205 64.638 62.300 0.223 0.000 1.033 98 V CB -1.116 30.760 31.823 0.088 0.000 0.678 98 V HN 0.557 nan 8.190 nan 0.000 0.464 99 T N -0.980 113.665 114.554 0.152 0.000 2.803 99 T HA -0.129 4.220 4.350 -0.001 0.000 0.269 99 T C -0.188 174.706 174.700 0.324 0.000 1.052 99 T CA 1.571 63.786 62.100 0.190 0.000 1.136 99 T CB -1.795 67.126 68.868 0.089 0.000 0.864 99 T HN 0.380 nan 8.240 nan 0.000 0.467 100 P HA -0.083 nan 4.420 nan 0.000 0.218 100 P C 0.740 177.958 177.300 -0.138 0.000 1.146 100 P CA 0.981 63.990 63.100 -0.151 0.000 0.813 100 P CB -0.294 31.170 31.700 -0.393 0.000 0.778 101 Y N -0.899 119.379 120.300 -0.037 0.000 2.181 101 Y HA -0.158 4.392 4.550 -0.001 0.000 0.288 101 Y C 2.305 178.206 175.900 0.001 0.000 1.146 101 Y CA 1.149 59.264 58.100 0.025 0.000 1.164 101 Y CB -1.068 37.461 38.460 0.115 0.000 0.982 101 Y HN -0.091 nan 8.280 nan 0.000 0.515 102 I N -0.647 120.043 120.570 0.201 0.000 2.179 102 I HA -0.337 3.832 4.170 -0.001 0.000 0.242 102 I C 2.576 178.737 176.117 0.074 0.000 1.088 102 I CA 1.259 62.657 61.300 0.163 0.000 1.357 102 I CB -0.657 37.453 38.000 0.183 0.000 1.051 102 I HN 0.185 nan 8.210 nan 0.000 0.409 103 A N -0.123 122.741 122.820 0.073 0.000 1.898 103 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 103 A C 2.485 180.002 177.584 -0.111 0.000 1.181 103 A CA 2.121 54.185 52.037 0.045 0.000 0.620 103 A CB -0.631 18.535 19.000 0.277 0.000 0.819 103 A HN 0.370 nan 8.150 nan 0.000 0.442 104 S N -1.710 113.790 115.700 -0.332 0.000 2.377 104 S HA -0.023 4.446 4.470 -0.001 0.000 0.223 104 S C 1.274 175.515 174.600 -0.598 0.000 1.030 104 S CA 1.319 59.136 58.200 -0.639 0.000 0.970 104 S CB -0.323 62.150 63.200 -1.212 0.000 0.830 104 S HN 0.711 nan 8.310 nan 0.000 0.473 105 Y N 0.615 120.841 120.300 -0.123 0.000 2.453 105 Y HA 0.425 4.975 4.550 -0.001 0.000 0.247 105 Y C 1.302 177.137 175.900 -0.108 0.000 1.124 105 Y CA -1.019 56.964 58.100 -0.196 0.000 1.243 105 Y CB -0.528 37.667 38.460 -0.440 0.000 1.213 105 Y HN 0.138 nan 8.280 nan 0.000 0.523 106 G N 1.002 109.837 108.800 0.057 0.000 2.503 106 G HA2 0.364 4.323 3.960 -0.001 0.000 0.257 106 G HA3 0.364 4.323 3.960 -0.001 0.000 0.257 106 G C 0.318 175.221 174.900 0.005 0.000 1.214 106 G CA -0.155 44.977 45.100 0.053 0.000 0.839 106 G HN 0.165 nan 8.290 nan 0.000 0.559 107 T N -0.538 113.994 114.554 -0.036 0.000 2.813 107 T HA 0.181 4.530 4.350 -0.001 0.000 0.297 107 T C 1.181 175.864 174.700 -0.028 0.000 1.036 107 T CA -0.282 61.791 62.100 -0.044 0.000 1.044 107 T CB 1.208 70.020 68.868 -0.093 0.000 0.993 107 T HN 0.454 nan 8.240 nan 0.000 0.535 108 E N 1.064 121.266 120.200 0.003 0.000 2.097 108 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 108 E C 2.024 178.637 176.600 0.022 0.000 1.000 108 E CA 1.571 57.995 56.400 0.040 0.000 0.804 108 E CB -0.381 29.348 29.700 0.048 0.000 0.740 108 E HN 0.781 nan 8.360 nan 0.000 0.454 109 E N 0.991 121.187 120.200 -0.007 0.000 2.051 109 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 109 E C 2.181 178.726 176.600 -0.092 0.000 0.991 109 E CA 1.154 57.552 56.400 -0.003 0.000 0.799 109 E CB -0.234 29.512 29.700 0.076 0.000 0.748 109 E HN 0.330 nan 8.360 nan 0.000 0.449 110 Q N 0.289 119.971 119.800 -0.197 0.000 2.079 110 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 110 Q C 2.043 177.888 176.000 -0.258 0.000 0.974 110 Q CA 1.245 56.792 55.803 -0.426 0.000 0.840 110 Q CB -0.054 28.493 28.738 -0.317 0.000 0.898 110 Q HN 0.176 nan 8.270 nan 0.000 0.430 111 K N 0.293 120.621 120.400 -0.120 0.000 2.057 111 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 111 K C 2.160 178.618 176.600 -0.237 0.000 1.049 111 K CA 1.302 57.473 56.287 -0.195 0.000 0.931 111 K CB -0.087 32.274 32.500 -0.233 0.000 0.714 111 K HN 0.024 nan 8.250 nan 0.000 0.440 112 Q N 1.722 121.508 119.800 -0.023 0.000 2.084 112 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 112 Q C 1.833 177.830 176.000 -0.006 0.000 0.978 112 Q CA 1.751 57.620 55.803 0.111 0.000 0.844 112 Q CB -0.008 28.799 28.738 0.114 0.000 0.898 112 Q HN 0.153 nan 8.270 nan 0.000 0.426 113 K N -1.680 118.628 120.400 -0.154 0.000 2.103 113 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 113 K C 1.221 177.755 176.600 -0.110 0.000 1.052 113 K CA 1.348 57.485 56.287 -0.250 0.000 0.945 113 K CB -0.018 32.138 32.500 -0.574 0.000 0.722 113 K HN 0.285 nan 8.250 nan 0.000 0.443 114 W N 0.004 121.307 121.300 0.005 0.000 2.798 114 W HA 0.189 4.849 4.660 -0.000 0.000 0.260 114 W C 1.621 178.108 176.519 -0.052 0.000 1.165 114 W CA -0.179 57.162 57.345 -0.008 0.000 1.501 114 W CB -0.667 28.795 29.460 0.004 0.000 1.023 114 W HN -0.026 nan 8.180 nan 0.000 0.615 115 L N 0.640 121.899 121.223 0.061 0.000 2.042 115 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 115 L C -0.286 176.568 176.870 -0.027 0.000 1.076 115 L CA 1.569 56.350 54.840 -0.099 0.000 0.749 115 L CB -2.187 39.603 42.059 -0.449 0.000 0.893 115 L HN -0.171 nan 8.230 nan 0.000 0.432 116 P HA -0.195 nan 4.420 nan 0.000 0.216 116 P C 1.317 178.654 177.300 0.061 0.000 1.153 116 P CA 1.494 64.638 63.100 0.074 0.000 0.858 116 P CB 0.023 31.783 31.700 0.101 0.000 0.789 117 K N -1.453 119.000 120.400 0.088 0.000 2.296 117 K HA -0.033 4.287 4.320 -0.001 0.000 0.200 117 K C 1.958 178.626 176.600 0.113 0.000 1.048 117 K CA 0.871 57.213 56.287 0.092 0.000 0.966 117 K CB -0.550 32.016 32.500 0.109 0.000 0.754 117 K HN 0.176 nan 8.250 nan 0.000 0.466 118 C N 0.329 119.711 119.300 0.136 0.000 2.435 118 C HA -0.051 4.409 4.460 -0.001 0.000 0.279 118 C C 2.534 177.667 174.990 0.238 0.000 1.321 118 C CA 0.352 59.513 59.018 0.237 0.000 1.752 118 C CB -0.471 27.331 27.740 0.103 0.000 1.959 118 C HN 0.223 nan 8.230 nan 0.000 0.500 119 V N -0.083 119.870 119.914 0.064 0.000 2.427 119 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 119 V C 2.595 178.705 176.094 0.026 0.000 1.051 119 V CA 2.498 64.800 62.300 0.003 0.000 1.048 119 V CB -0.874 30.906 31.823 -0.071 0.000 0.666 119 V HN 0.625 nan 8.190 nan 0.000 0.456 120 T N -1.294 113.281 114.554 0.035 0.000 3.067 120 T HA 0.170 4.520 4.350 -0.001 0.000 0.261 120 T C 1.433 176.157 174.700 0.040 0.000 1.110 120 T CA 1.313 63.424 62.100 0.018 0.000 1.113 120 T CB -0.114 68.761 68.868 0.013 0.000 0.917 120 T HN 0.850 nan 8.240 nan 0.000 0.499 121 G N 1.153 109.997 108.800 0.074 0.000 2.157 121 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.248 121 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.248 121 G C 0.571 175.466 174.900 -0.009 0.000 0.979 121 G CA 0.738 45.874 45.100 0.060 0.000 0.650 121 G HN 0.588 nan 8.290 nan 0.000 0.529 122 E N -0.613 119.592 120.200 0.009 0.000 2.150 122 E HA 0.120 4.470 4.350 -0.001 0.000 0.193 122 E C 0.916 177.503 176.600 -0.022 0.000 0.985 122 E CA 0.452 56.849 56.400 -0.006 0.000 0.814 122 E CB -0.040 29.674 29.700 0.022 0.000 0.752 122 E HN 0.575 nan 8.360 nan 0.000 0.466 123 L N 1.898 123.123 121.223 0.003 0.000 2.325 123 L HA 0.453 4.793 4.340 -0.001 0.000 0.281 123 L C -0.470 176.369 176.870 -0.051 0.000 1.004 123 L CA -0.658 54.177 54.840 -0.008 0.000 0.823 123 L CB 1.899 43.993 42.059 0.058 0.000 1.236 123 L HN 0.025 nan 8.230 nan 0.000 0.415 124 I N 2.293 122.744 120.570 -0.199 0.000 2.392 124 I HA 0.374 4.544 4.170 -0.001 0.000 0.295 124 I C 0.487 176.556 176.117 -0.079 0.000 0.985 124 I CA -0.324 60.754 61.300 -0.371 0.000 1.221 124 I CB 2.166 39.686 38.000 -0.800 0.000 1.366 124 I HN 0.607 nan 8.210 nan 0.000 0.467 125 T N 2.516 117.185 114.554 0.191 0.000 2.945 125 T HA 0.897 5.247 4.350 -0.001 0.000 0.286 125 T C -0.467 174.290 174.700 0.095 0.000 1.025 125 T CA -0.742 61.439 62.100 0.135 0.000 1.039 125 T CB 2.209 71.165 68.868 0.147 0.000 1.068 125 T HN 0.750 nan 8.240 nan 0.000 0.497 126 A N 1.180 124.015 122.820 0.026 0.000 2.594 126 A HA 0.813 5.133 4.320 -0.001 0.000 0.291 126 A C -1.457 176.108 177.584 -0.032 0.000 1.105 126 A CA -1.004 51.047 52.037 0.024 0.000 0.694 126 A CB 1.443 20.458 19.000 0.025 0.000 1.291 126 A HN 1.102 nan 8.150 nan 0.000 0.410 127 I N 0.439 120.990 120.570 -0.032 0.000 2.498 127 I HA 0.711 4.881 4.170 -0.001 0.000 0.290 127 I C -0.238 175.849 176.117 -0.051 0.000 1.032 127 I CA -0.624 60.620 61.300 -0.094 0.000 1.073 127 I CB 1.796 39.710 38.000 -0.144 0.000 1.251 127 I HN 0.870 nan 8.210 nan 0.000 0.426 128 A N 7.831 130.613 122.820 -0.064 0.000 2.360 128 A HA 0.584 4.904 4.320 -0.001 0.000 0.309 128 A C -0.230 177.338 177.584 -0.027 0.000 1.311 128 A CA -0.553 51.475 52.037 -0.015 0.000 0.805 128 A CB 0.918 19.939 19.000 0.034 0.000 1.144 128 A HN 0.904 nan 8.150 nan 0.000 0.486 129 M N 0.459 120.057 119.600 -0.002 0.000 3.058 129 M HA 0.099 4.578 4.480 -0.001 0.000 0.242 129 M C 0.611 176.932 176.300 0.036 0.000 1.512 129 M CA 0.728 56.032 55.300 0.007 0.000 1.274 129 M CB -0.118 32.491 32.600 0.015 0.000 1.179 129 M HN 0.551 nan 8.290 nan 0.000 0.573 130 T N 2.663 117.255 114.554 0.064 0.000 2.928 130 T HA 0.112 4.462 4.350 -0.001 0.000 0.305 130 T C -0.220 174.502 174.700 0.037 0.000 1.035 130 T CA 0.433 62.587 62.100 0.090 0.000 1.145 130 T CB 0.331 69.312 68.868 0.188 0.000 0.963 130 T HN 0.191 nan 8.240 nan 0.000 0.545 131 E N 2.917 123.134 120.200 0.030 0.000 2.359 131 E HA 0.251 4.600 4.350 -0.001 0.000 0.266 131 E C -1.855 174.728 176.600 -0.027 0.000 0.920 131 E CA -2.415 53.977 56.400 -0.013 0.000 0.788 131 E CB 1.537 31.245 29.700 0.012 0.000 1.279 131 E HN 0.203 nan 8.360 nan 0.000 0.438 132 P HA -0.180 nan 4.420 nan 0.000 0.217 132 P C 1.068 178.376 177.300 0.012 0.000 1.151 132 P CA 1.471 64.543 63.100 -0.048 0.000 0.849 132 P CB 0.132 31.812 31.700 -0.033 0.000 0.787 133 G N -2.055 106.758 108.800 0.022 0.000 2.777 133 G HA2 0.338 4.298 3.960 -0.001 0.000 0.211 133 G HA3 0.338 4.298 3.960 -0.001 0.000 0.211 133 G C 0.241 175.167 174.900 0.044 0.000 1.149 133 G CA 0.619 45.739 45.100 0.033 0.000 0.785 133 G HN 0.502 nan 8.290 nan 0.000 0.536 134 A N -1.269 121.583 122.820 0.052 0.000 2.491 134 A HA 0.695 5.015 4.320 -0.001 0.000 0.293 134 A C 0.351 177.986 177.584 0.085 0.000 1.047 134 A CA 0.329 52.403 52.037 0.063 0.000 0.735 134 A CB 1.130 20.160 19.000 0.051 0.000 1.281 134 A HN 0.504 nan 8.150 nan 0.000 0.398 135 G N 0.094 108.953 108.800 0.098 0.000 2.485 135 G HA2 0.282 4.242 3.960 -0.001 0.000 0.192 135 G HA3 0.282 4.242 3.960 -0.001 0.000 0.192 135 G C 1.339 176.294 174.900 0.092 0.000 1.368 135 G CA 1.130 46.299 45.100 0.116 0.000 0.685 135 G HN 0.740 nan 8.290 nan 0.000 0.608 136 S N 0.882 116.628 115.700 0.077 0.000 2.370 136 S HA -0.094 4.376 4.470 -0.001 0.000 0.226 136 S C 1.146 175.788 174.600 0.069 0.000 1.033 136 S CA 1.354 59.592 58.200 0.063 0.000 1.011 136 S CB -0.175 63.052 63.200 0.045 0.000 0.852 136 S HN 0.391 nan 8.310 nan 0.000 0.457 137 D N 1.093 121.533 120.400 0.067 0.000 2.713 137 D HA 0.170 4.810 4.640 -0.001 0.000 0.229 137 D C 0.784 177.134 176.300 0.083 0.000 1.136 137 D CA -0.211 53.828 54.000 0.066 0.000 1.010 137 D CB -0.146 40.681 40.800 0.044 0.000 1.084 137 D HN -0.001 nan 8.370 nan 0.000 0.495 138 L N 2.030 123.329 121.223 0.127 0.000 2.131 138 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 138 L C 2.109 179.083 176.870 0.174 0.000 1.092 138 L CA 1.537 56.474 54.840 0.163 0.000 0.759 138 L CB -0.489 41.689 42.059 0.200 0.000 0.903 138 L HN 0.322 nan 8.230 nan 0.000 0.435 139 A N -1.019 121.880 122.820 0.133 0.000 2.125 139 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 139 A C 1.923 179.490 177.584 -0.029 0.000 1.156 139 A CA 1.552 53.560 52.037 -0.049 0.000 0.671 139 A CB -0.735 18.136 19.000 -0.215 0.000 0.794 139 A HN 0.552 nan 8.150 nan 0.000 0.459 140 N N 0.021 118.727 118.700 0.010 0.000 2.268 140 N HA 0.139 4.878 4.740 -0.001 0.000 0.204 140 N C 0.384 175.904 175.510 0.015 0.000 1.124 140 N CA -0.318 52.735 53.050 0.005 0.000 0.838 140 N CB -0.567 37.927 38.487 0.011 0.000 0.994 140 N HN 0.622 nan 8.380 nan 0.000 0.489 141 I N -1.448 119.137 120.570 0.025 0.000 2.813 141 I HA 0.069 4.238 4.170 -0.001 0.000 0.287 141 I C 0.878 177.001 176.117 0.009 0.000 1.196 141 I CA 0.077 61.390 61.300 0.023 0.000 1.421 141 I CB 0.904 38.921 38.000 0.028 0.000 1.365 141 I HN 0.028 nan 8.210 nan 0.000 0.591 142 S N 1.272 116.979 115.700 0.012 0.000 2.666 142 S HA 0.157 4.627 4.470 -0.001 0.000 0.239 142 S C 0.562 175.169 174.600 0.011 0.000 1.031 142 S CA -0.447 57.759 58.200 0.010 0.000 1.015 142 S CB -0.283 62.927 63.200 0.016 0.000 0.981 142 S HN 0.781 nan 8.310 nan 0.000 0.547 143 T N 4.527 119.084 114.554 0.006 0.000 2.871 143 T HA 0.320 4.670 4.350 -0.001 0.000 0.296 143 T C 0.391 175.070 174.700 -0.035 0.000 0.998 143 T CA 0.698 62.794 62.100 -0.006 0.000 1.162 143 T CB 0.446 69.292 68.868 -0.036 0.000 0.947 143 T HN 0.640 nan 8.240 nan 0.000 0.536 144 T N 0.002 114.544 114.554 -0.020 0.000 2.895 144 T HA 0.738 5.087 4.350 -0.001 0.000 0.283 144 T C -0.495 174.188 174.700 -0.028 0.000 1.014 144 T CA -1.142 60.947 62.100 -0.017 0.000 1.037 144 T CB 1.819 70.695 68.868 0.014 0.000 1.006 144 T HN 0.606 nan 8.240 nan 0.000 0.468 145 A N 2.396 125.209 122.820 -0.012 0.000 2.363 145 A HA 0.651 4.971 4.320 -0.001 0.000 0.296 145 A C -0.568 177.126 177.584 0.183 0.000 1.237 145 A CA -0.752 51.314 52.037 0.047 0.000 0.773 145 A CB 0.816 19.750 19.000 -0.111 0.000 1.153 145 A HN 0.830 nan 8.150 nan 0.000 0.473 146 V N 2.708 122.728 119.914 0.177 0.000 2.370 146 V HA 0.292 4.412 4.120 -0.001 0.000 0.279 146 V C 0.397 176.570 176.094 0.131 0.000 1.029 146 V CA -0.795 61.591 62.300 0.142 0.000 0.870 146 V CB 1.338 33.209 31.823 0.080 0.000 0.984 146 V HN 0.877 nan 8.190 nan 0.000 0.451 147 K N 3.449 123.884 120.400 0.058 0.000 2.412 147 K HA 0.211 4.530 4.320 -0.001 0.000 0.281 147 K C -0.500 176.068 176.600 -0.053 0.000 1.027 147 K CA 0.449 56.656 56.287 -0.134 0.000 0.989 147 K CB 0.245 32.631 32.500 -0.189 0.000 0.935 147 K HN 0.756 nan 8.250 nan 0.000 0.475 148 D N 3.703 124.077 120.400 -0.044 0.000 2.323 148 D HA 0.373 5.013 4.640 -0.001 0.000 0.242 148 D C 0.350 176.680 176.300 0.051 0.000 1.347 148 D CA 0.788 54.797 54.000 0.015 0.000 0.988 148 D CB 0.413 41.237 40.800 0.041 0.000 1.314 148 D HN 0.631 nan 8.370 nan 0.000 0.564 149 G N 4.143 112.954 108.800 0.017 0.000 2.565 149 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.295 149 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.295 149 G C 0.474 175.359 174.900 -0.025 0.000 1.165 149 G CA 0.360 45.478 45.100 0.030 0.000 0.977 149 G HN 0.515 nan 8.290 nan 0.000 0.546 150 D N 0.933 121.322 120.400 -0.019 0.000 2.336 150 D HA 0.354 4.994 4.640 -0.001 0.000 0.228 150 D C 0.027 176.047 176.300 -0.466 0.000 1.120 150 D CA 0.700 54.555 54.000 -0.242 0.000 0.839 150 D CB 0.070 40.680 40.800 -0.317 0.000 0.932 150 D HN 0.346 nan 8.370 nan 0.000 0.509 151 Y N -0.922 119.321 120.300 -0.095 0.000 2.576 151 Y HA 0.362 4.911 4.550 -0.001 0.000 0.346 151 Y C -0.555 175.240 175.900 -0.175 0.000 1.018 151 Y CA -1.238 56.827 58.100 -0.058 0.000 1.050 151 Y CB 1.198 39.665 38.460 0.013 0.000 1.280 151 Y HN -0.227 nan 8.280 nan 0.000 0.474 152 Y N 2.337 122.756 120.300 0.199 0.000 2.328 152 Y HA 0.402 4.952 4.550 -0.001 0.000 0.337 152 Y C -0.412 175.551 175.900 0.104 0.000 1.008 152 Y CA -0.916 57.249 58.100 0.108 0.000 1.129 152 Y CB 0.867 39.356 38.460 0.049 0.000 1.185 152 Y HN 0.238 nan 8.280 nan 0.000 0.476 153 I N 5.364 126.063 120.570 0.215 0.000 2.301 153 I HA 0.191 4.360 4.170 -0.001 0.000 0.292 153 I C -0.343 175.844 176.117 0.117 0.000 1.046 153 I CA -0.731 60.653 61.300 0.140 0.000 1.282 153 I CB 0.343 38.398 38.000 0.092 0.000 1.409 153 I HN 0.234 nan 8.210 nan 0.000 0.484 154 V N 7.588 127.558 119.914 0.094 0.000 2.398 154 V HA 0.452 4.571 4.120 -0.001 0.000 0.286 154 V C 0.165 176.322 176.094 0.105 0.000 1.026 154 V CA -0.669 61.643 62.300 0.019 0.000 0.868 154 V CB 1.570 33.294 31.823 -0.165 0.000 0.982 154 V HN 0.660 nan 8.190 nan 0.000 0.443 155 N N 3.206 121.956 118.700 0.084 0.000 2.352 155 N HA 0.785 5.525 4.740 -0.001 0.000 0.291 155 N C -0.064 175.534 175.510 0.147 0.000 1.040 155 N CA 0.037 53.175 53.050 0.147 0.000 0.864 155 N CB 2.590 41.140 38.487 0.105 0.000 1.440 155 N HN 1.014 nan 8.380 nan 0.000 0.483 156 G N 0.575 109.523 108.800 0.246 0.000 2.341 156 G HA2 0.153 4.113 3.960 -0.001 0.000 0.293 156 G HA3 0.153 4.113 3.960 -0.001 0.000 0.293 156 G C -2.179 172.902 174.900 0.303 0.000 1.298 156 G CA -0.656 44.577 45.100 0.222 0.000 0.868 156 G HN 0.467 nan 8.290 nan 0.000 0.540 157 Q N -0.234 119.676 119.800 0.184 0.000 2.315 157 Q HA 0.608 4.948 4.340 -0.001 0.000 0.273 157 Q C -1.312 174.679 176.000 -0.015 0.000 1.053 157 Q CA -0.927 54.897 55.803 0.035 0.000 0.817 157 Q CB 1.742 30.491 28.738 0.018 0.000 1.326 157 Q HN 0.366 nan 8.270 nan 0.000 0.423 158 K N 1.799 122.133 120.400 -0.110 0.000 2.259 158 K HA 0.590 4.910 4.320 -0.001 0.000 0.249 158 K C -0.955 175.507 176.600 -0.231 0.000 0.942 158 K CA -0.584 55.652 56.287 -0.084 0.000 0.816 158 K CB 2.208 34.735 32.500 0.046 0.000 1.155 158 K HN 0.708 nan 8.250 nan 0.000 0.428 159 T N 0.320 114.746 114.554 -0.213 0.000 2.906 159 T HA 0.540 4.890 4.350 -0.001 0.000 0.295 159 T C -0.874 173.676 174.700 -0.251 0.000 1.061 159 T CA -0.344 61.511 62.100 -0.408 0.000 1.000 159 T CB 0.144 68.609 68.868 -0.672 0.000 1.103 159 T HN 0.473 nan 8.240 nan 0.000 0.486 160 F N 1.425 121.369 119.950 -0.011 0.000 3.074 160 F HA -0.125 4.401 4.527 -0.001 0.000 0.287 160 F C 0.111 175.919 175.800 0.014 0.000 0.932 160 F CA -0.406 57.605 58.000 0.019 0.000 0.995 160 F CB -1.969 37.061 39.000 0.050 0.000 0.966 160 F HN 0.392 nan 8.300 nan 0.000 0.721 161 I N 0.780 121.416 120.570 0.109 0.000 2.379 161 I HA 0.109 4.279 4.170 -0.001 0.000 0.290 161 I C 1.148 177.308 176.117 0.071 0.000 1.063 161 I CA -0.238 61.106 61.300 0.073 0.000 1.351 161 I CB 0.202 38.218 38.000 0.027 0.000 1.410 161 I HN 0.036 nan 8.210 nan 0.000 0.505 162 T N 7.166 121.762 114.554 0.069 0.000 2.930 162 T HA 0.045 4.394 4.350 -0.001 0.000 0.306 162 T C 0.931 175.674 174.700 0.072 0.000 1.045 162 T CA 0.067 62.207 62.100 0.066 0.000 1.134 162 T CB 0.031 68.921 68.868 0.035 0.000 0.961 162 T HN 0.581 nan 8.240 nan 0.000 0.545 163 N N 0.821 119.571 118.700 0.082 0.000 2.741 163 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 163 N C 1.295 176.812 175.510 0.012 0.000 1.115 163 N CA 0.994 54.079 53.050 0.059 0.000 0.724 163 N CB -1.417 37.110 38.487 0.067 0.000 1.090 163 N HN 0.876 nan 8.380 nan 0.000 0.558 164 G N -0.116 108.688 108.800 0.007 0.000 2.432 164 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.219 164 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.219 164 G C 1.458 176.337 174.900 -0.036 0.000 1.135 164 G CA 0.972 46.070 45.100 -0.003 0.000 0.767 164 G HN 0.380 nan 8.290 nan 0.000 0.550 165 I N 0.010 120.525 120.570 -0.092 0.000 2.429 165 I HA 0.062 4.232 4.170 -0.001 0.000 0.247 165 I C 2.240 178.292 176.117 -0.109 0.000 1.099 165 I CA 0.688 61.904 61.300 -0.141 0.000 1.422 165 I CB -1.313 36.552 38.000 -0.225 0.000 1.112 165 I HN 0.116 nan 8.210 nan 0.000 0.430 166 H N 1.484 120.481 119.070 -0.121 0.000 2.462 166 H HA 0.216 4.771 4.556 -0.000 0.000 0.292 166 H C 1.042 176.246 175.328 -0.206 0.000 1.049 166 H CA 0.366 56.290 56.048 -0.207 0.000 1.334 166 H CB -0.204 29.342 29.762 -0.360 0.000 1.404 166 H HN 0.192 nan 8.280 nan 0.000 0.544 167 A N 1.515 124.320 122.820 -0.024 0.000 2.548 167 A HA -0.017 4.303 4.320 -0.001 0.000 0.247 167 A C 0.719 178.304 177.584 0.002 0.000 1.067 167 A CA 0.202 52.214 52.037 -0.041 0.000 0.757 167 A CB 0.167 19.169 19.000 0.003 0.000 0.996 167 A HN 0.332 nan 8.150 nan 0.000 0.504 168 D N 1.471 121.850 120.400 -0.036 0.000 2.388 168 D HA 0.147 4.787 4.640 -0.001 0.000 0.208 168 D C -0.062 176.224 176.300 -0.024 0.000 1.035 168 D CA 0.719 54.717 54.000 -0.003 0.000 0.875 168 D CB 0.342 41.125 40.800 -0.027 0.000 0.984 168 D HN 0.463 nan 8.370 nan 0.000 0.508 169 L N 1.580 122.750 121.223 -0.088 0.000 2.376 169 L HA 0.425 4.765 4.340 -0.001 0.000 0.275 169 L C -1.164 175.607 176.870 -0.166 0.000 0.987 169 L CA -0.713 54.004 54.840 -0.205 0.000 0.828 169 L CB 2.221 44.067 42.059 -0.354 0.000 1.249 169 L HN -0.292 nan 8.230 nan 0.000 0.409 170 I N 3.774 124.233 120.570 -0.186 0.000 2.410 170 I HA 0.266 4.436 4.170 -0.001 0.000 0.286 170 I C 0.026 176.017 176.117 -0.210 0.000 1.009 170 I CA -0.492 60.717 61.300 -0.151 0.000 1.111 170 I CB 1.939 39.882 38.000 -0.095 0.000 1.262 170 I HN 0.112 nan 8.210 nan 0.000 0.443 171 V N 7.275 127.062 119.914 -0.211 0.000 2.415 171 V HA 0.195 4.314 4.120 -0.001 0.000 0.267 171 V C 0.136 176.095 176.094 -0.225 0.000 1.042 171 V CA -0.336 61.814 62.300 -0.251 0.000 1.000 171 V CB 0.714 32.337 31.823 -0.334 0.000 1.015 171 V HN 0.428 nan 8.190 nan 0.000 0.478 172 V N 4.965 124.740 119.914 -0.231 0.000 2.370 172 V HA 0.634 4.754 4.120 -0.001 0.000 0.283 172 V C 0.555 176.522 176.094 -0.213 0.000 1.023 172 V CA -0.659 61.503 62.300 -0.230 0.000 0.857 172 V CB 1.624 33.229 31.823 -0.364 0.000 0.985 172 V HN 0.909 nan 8.190 nan 0.000 0.443 173 A N 4.934 127.660 122.820 -0.155 0.000 2.309 173 A HA 0.665 4.985 4.320 -0.001 0.000 0.290 173 A C 0.134 177.646 177.584 -0.120 0.000 1.206 173 A CA -0.252 51.719 52.037 -0.110 0.000 0.850 173 A CB -0.117 18.852 19.000 -0.053 0.000 1.118 173 A HN 1.246 nan 8.150 nan 0.000 0.523 174 C N 0.920 120.142 119.300 -0.131 0.000 3.171 174 C HA 0.706 5.165 4.460 -0.001 0.000 0.308 174 C C -0.475 174.458 174.990 -0.095 0.000 1.334 174 C CA -1.304 57.633 59.018 -0.135 0.000 1.473 174 C CB 1.300 28.909 27.740 -0.218 0.000 1.866 174 C HN 0.769 nan 8.230 nan 0.000 0.465 175 K N 1.758 122.116 120.400 -0.069 0.000 2.263 175 K HA 0.306 4.625 4.320 -0.001 0.000 0.282 175 K C 1.062 177.640 176.600 -0.036 0.000 1.089 175 K CA 0.267 56.526 56.287 -0.047 0.000 0.907 175 K CB 1.282 33.763 32.500 -0.032 0.000 1.148 175 K HN 0.950 nan 8.250 nan 0.000 0.470 176 T N -1.709 112.825 114.554 -0.034 0.000 3.023 176 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 176 T C 0.465 175.185 174.700 0.034 0.000 1.093 176 T CA 0.518 62.629 62.100 0.018 0.000 1.129 176 T CB 0.060 68.947 68.868 0.032 0.000 0.899 176 T HN 0.351 nan 8.240 nan 0.000 0.491 177 D N 1.376 121.778 120.400 0.003 0.000 2.346 177 D HA 0.353 4.993 4.640 -0.001 0.000 0.255 177 D C -2.424 173.863 176.300 -0.022 0.000 1.276 177 D CA -2.450 51.548 54.000 -0.003 0.000 0.941 177 D CB 1.879 42.675 40.800 -0.008 0.000 1.199 177 D HN -0.100 nan 8.370 nan 0.000 0.537 178 P HA -0.052 nan 4.420 nan 0.000 0.226 178 P C 0.925 178.208 177.300 -0.030 0.000 1.153 178 P CA 0.738 63.825 63.100 -0.022 0.000 0.777 178 P CB 0.418 32.112 31.700 -0.009 0.000 0.794 179 Q N -0.942 118.842 119.800 -0.027 0.000 2.360 179 Q HA 0.236 4.576 4.340 -0.001 0.000 0.202 179 Q C 0.841 176.815 176.000 -0.044 0.000 0.915 179 Q CA -0.125 55.661 55.803 -0.030 0.000 0.943 179 Q CB -0.250 28.477 28.738 -0.019 0.000 1.064 179 Q HN 0.137 nan 8.270 nan 0.000 0.511 180 A N 1.767 124.552 122.820 -0.058 0.000 2.483 180 A HA 0.179 4.499 4.320 -0.001 0.000 0.238 180 A C -0.105 177.416 177.584 -0.105 0.000 1.070 180 A CA 0.263 52.252 52.037 -0.080 0.000 0.770 180 A CB 0.252 19.194 19.000 -0.097 0.000 1.008 180 A HN 0.083 nan 8.150 nan 0.000 0.497 181 K N 2.627 122.962 120.400 -0.108 0.000 2.502 181 K HA 0.463 4.782 4.320 -0.001 0.000 0.254 181 K C -2.771 173.740 176.600 -0.149 0.000 0.947 181 K CA -1.467 54.752 56.287 -0.113 0.000 0.834 181 K CB 1.553 34.011 32.500 -0.070 0.000 1.112 181 K HN 0.499 nan 8.250 nan 0.000 0.427 182 P HA 0.158 nan 4.420 nan 0.000 0.274 182 P C -2.167 174.953 177.300 -0.301 0.000 1.246 182 P CA -1.486 61.480 63.100 -0.222 0.000 0.795 182 P CB 0.245 31.828 31.700 -0.194 0.000 1.006 183 P HA -0.233 nan 4.420 nan 0.000 0.217 183 P C 1.391 178.542 177.300 -0.248 0.000 1.151 183 P CA 1.544 64.536 63.100 -0.180 0.000 0.849 183 P CB -0.537 31.092 31.700 -0.119 0.000 0.787 184 H N -0.808 118.047 119.070 -0.359 0.000 2.491 184 H HA 0.044 4.600 4.556 -0.001 0.000 0.290 184 H C 1.477 176.595 175.328 -0.349 0.000 1.050 184 H CA 0.792 56.503 56.048 -0.562 0.000 1.309 184 H CB -0.534 28.466 29.762 -1.270 0.000 1.392 184 H HN 0.129 nan 8.280 nan 0.000 0.554 185 R N 0.634 120.739 120.500 -0.658 0.000 2.323 185 R HA 0.025 4.364 4.340 -0.001 0.000 0.198 185 R C 1.819 178.024 176.300 -0.158 0.000 0.988 185 R CA 0.550 56.442 56.100 -0.347 0.000 1.041 185 R CB 0.185 30.285 30.300 -0.332 0.000 0.926 185 R HN 0.443 nan 8.270 nan 0.000 0.476 186 G N 0.180 108.889 108.800 -0.151 0.000 3.189 186 G HA2 0.159 4.119 3.960 -0.001 0.000 0.225 186 G HA3 0.159 4.119 3.960 -0.001 0.000 0.225 186 G C 0.386 175.253 174.900 -0.055 0.000 1.159 186 G CA -0.315 44.736 45.100 -0.082 0.000 0.763 186 G HN 0.041 nan 8.290 nan 0.000 0.549 187 I N 1.259 121.800 120.570 -0.048 0.000 2.385 187 I HA 0.391 4.560 4.170 -0.001 0.000 0.294 187 I C -0.185 175.923 176.117 -0.015 0.000 0.988 187 I CA -0.195 61.094 61.300 -0.018 0.000 1.265 187 I CB 1.877 39.904 38.000 0.044 0.000 1.388 187 I HN -0.114 nan 8.210 nan 0.000 0.480 188 S N 5.899 121.576 115.700 -0.040 0.000 2.599 188 S HA 0.642 5.112 4.470 -0.001 0.000 0.287 188 S C -0.646 173.917 174.600 -0.061 0.000 1.105 188 S CA -0.745 57.431 58.200 -0.040 0.000 0.899 188 S CB 2.013 65.157 63.200 -0.093 0.000 1.100 188 S HN 0.334 nan 8.310 nan 0.000 0.482 189 L N 2.371 123.585 121.223 -0.016 0.000 2.282 189 L HA 0.620 4.959 4.340 -0.001 0.000 0.288 189 L C -1.172 175.624 176.870 -0.124 0.000 1.033 189 L CA -0.727 54.075 54.840 -0.064 0.000 0.807 189 L CB 1.117 43.178 42.059 0.004 0.000 1.209 189 L HN 0.378 nan 8.230 nan 0.000 0.423 190 L N 4.232 125.339 121.223 -0.193 0.000 2.381 190 L HA 0.490 4.829 4.340 -0.001 0.000 0.274 190 L C -0.534 176.218 176.870 -0.196 0.000 0.988 190 L CA -0.347 54.366 54.840 -0.211 0.000 0.824 190 L CB 2.083 43.944 42.059 -0.330 0.000 1.263 190 L HN 0.215 nan 8.230 nan 0.000 0.410 191 V N 5.918 125.748 119.914 -0.139 0.000 2.455 191 V HA 0.314 4.433 4.120 -0.001 0.000 0.273 191 V C -0.062 175.930 176.094 -0.170 0.000 1.045 191 V CA -0.372 61.794 62.300 -0.223 0.000 0.976 191 V CB 1.205 32.791 31.823 -0.395 0.000 0.993 191 V HN 0.518 nan 8.190 nan 0.000 0.475 192 V N 5.613 125.391 119.914 -0.227 0.000 2.370 192 V HA 0.368 4.488 4.120 -0.001 0.000 0.283 192 V C 0.195 176.185 176.094 -0.172 0.000 1.023 192 V CA -0.688 61.488 62.300 -0.207 0.000 0.857 192 V CB 1.517 33.130 31.823 -0.350 0.000 0.985 192 V HN 0.906 nan 8.190 nan 0.000 0.443 193 E N 3.101 123.284 120.200 -0.029 0.000 2.283 193 E HA 0.425 4.775 4.350 -0.001 0.000 0.271 193 E C 0.061 176.768 176.600 0.177 0.000 1.031 193 E CA -0.859 55.573 56.400 0.052 0.000 0.868 193 E CB 1.551 31.329 29.700 0.131 0.000 1.094 193 E HN 0.535 nan 8.360 nan 0.000 0.401 194 R N 1.453 122.072 120.500 0.197 0.000 2.697 194 R HA -0.136 4.204 4.340 -0.001 0.000 0.265 194 R C -0.490 175.940 176.300 0.217 0.000 1.009 194 R CA 0.604 56.854 56.100 0.250 0.000 1.099 194 R CB 0.154 30.533 30.300 0.132 0.000 0.965 194 R HN 0.582 nan 8.270 nan 0.000 0.428 195 D N 0.594 121.112 120.400 0.196 0.000 3.076 195 D HA -0.146 4.494 4.640 -0.001 0.000 0.218 195 D C -0.699 175.710 176.300 0.180 0.000 1.156 195 D CA 1.544 55.625 54.000 0.135 0.000 0.921 195 D CB -1.402 39.450 40.800 0.087 0.000 1.113 195 D HN 0.640 nan 8.370 nan 0.000 0.418 196 T N 2.086 116.814 114.554 0.290 0.000 2.871 196 T HA 0.246 4.596 4.350 -0.001 0.000 0.296 196 T C -2.149 172.696 174.700 0.242 0.000 0.998 196 T CA -0.509 61.754 62.100 0.273 0.000 1.162 196 T CB 0.963 70.017 68.868 0.310 0.000 0.947 196 T HN -0.044 nan 8.240 nan 0.000 0.536 197 P HA 0.249 nan 4.420 nan 0.000 0.267 197 P C 1.025 178.418 177.300 0.154 0.000 1.205 197 P CA 0.525 63.695 63.100 0.116 0.000 0.765 197 P CB 0.372 32.109 31.700 0.060 0.000 0.828 198 G N 2.030 110.912 108.800 0.136 0.000 2.199 198 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.254 198 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.254 198 G C -0.200 174.846 174.900 0.244 0.000 0.982 198 G CA -0.343 44.854 45.100 0.161 0.000 0.632 198 G HN 0.547 nan 8.290 nan 0.000 0.529 199 F N 3.615 123.609 119.950 0.073 0.000 2.385 199 F HA 0.695 5.222 4.527 -0.001 0.000 0.360 199 F C 0.513 176.284 175.800 -0.050 0.000 1.122 199 F CA -0.426 57.575 58.000 0.001 0.000 1.090 199 F CB 1.197 40.253 39.000 0.094 0.000 1.150 199 F HN 0.383 nan 8.300 nan 0.000 0.472 200 T N 3.731 118.092 114.554 -0.321 0.000 2.888 200 T HA 0.801 5.151 4.350 -0.001 0.000 0.288 200 T C -0.707 173.779 174.700 -0.357 0.000 1.063 200 T CA -1.153 60.715 62.100 -0.388 0.000 1.010 200 T CB 2.057 70.840 68.868 -0.142 0.000 1.214 200 T HN 0.684 nan 8.240 nan 0.000 0.533 201 R N -0.591 119.773 120.500 -0.226 0.000 2.750 201 R HA 0.710 5.050 4.340 -0.001 0.000 0.281 201 R C 0.358 176.704 176.300 0.076 0.000 0.972 201 R CA -1.014 55.018 56.100 -0.114 0.000 0.912 201 R CB 1.958 32.124 30.300 -0.223 0.000 1.187 201 R HN 0.954 nan 8.270 nan 0.000 0.464 202 G N 0.745 109.639 108.800 0.158 0.000 2.562 202 G HA2 0.259 4.219 3.960 -0.001 0.000 0.275 202 G HA3 0.259 4.219 3.960 -0.001 0.000 0.275 202 G C -0.440 174.486 174.900 0.044 0.000 1.196 202 G CA -0.862 44.360 45.100 0.204 0.000 0.908 202 G HN 0.635 nan 8.290 nan 0.000 0.524 203 R N -0.205 120.313 120.500 0.030 0.000 2.679 203 R HA 0.192 4.532 4.340 -0.001 0.000 0.268 203 R C 0.346 176.645 176.300 -0.002 0.000 1.044 203 R CA -0.347 55.752 56.100 -0.003 0.000 1.105 203 R CB 0.337 30.634 30.300 -0.005 0.000 0.989 203 R HN 0.561 nan 8.270 nan 0.000 0.447 204 K N 2.977 123.366 120.400 -0.019 0.000 2.489 204 K HA 0.014 4.333 4.320 -0.001 0.000 0.278 204 K C -0.514 176.093 176.600 0.012 0.000 1.000 204 K CA -0.177 56.103 56.287 -0.012 0.000 1.012 204 K CB 0.343 32.825 32.500 -0.030 0.000 0.903 204 K HN 0.445 nan 8.250 nan 0.000 0.485 205 L N 3.092 124.337 121.223 0.037 0.000 2.410 205 L HA 0.059 4.399 4.340 -0.001 0.000 0.273 205 L C 0.516 177.425 176.870 0.066 0.000 1.152 205 L CA 0.007 54.887 54.840 0.066 0.000 0.855 205 L CB 0.420 42.548 42.059 0.115 0.000 1.129 205 L HN 0.650 nan 8.230 nan 0.000 0.463 206 E N 4.592 124.825 120.200 0.055 0.000 2.180 206 E HA 0.203 4.553 4.350 -0.001 0.000 0.283 206 E C -0.767 175.889 176.600 0.094 0.000 1.061 206 E CA -0.170 56.256 56.400 0.043 0.000 0.861 206 E CB 0.844 30.552 29.700 0.015 0.000 1.056 206 E HN 0.429 nan 8.360 nan 0.000 0.407 207 K N 1.509 121.993 120.400 0.139 0.000 2.352 207 K HA 0.288 4.608 4.320 -0.001 0.000 0.240 207 K C 0.808 177.547 176.600 0.232 0.000 1.017 207 K CA -0.839 55.550 56.287 0.170 0.000 0.851 207 K CB 1.532 34.134 32.500 0.169 0.000 1.261 207 K HN 0.094 nan 8.250 nan 0.000 0.451 208 V N 0.579 120.578 119.914 0.141 0.000 2.392 208 V HA -0.167 3.952 4.120 -0.001 0.000 0.249 208 V C 1.039 177.141 176.094 0.013 0.000 1.059 208 V CA 2.271 64.636 62.300 0.108 0.000 1.051 208 V CB -0.481 31.366 31.823 0.040 0.000 0.658 208 V HN 0.982 nan 8.190 nan 0.000 0.455 209 G N -2.886 105.881 108.800 -0.056 0.000 2.846 209 G HA2 0.495 4.455 3.960 -0.001 0.000 0.299 209 G HA3 0.495 4.455 3.960 -0.001 0.000 0.299 209 G C -0.844 174.015 174.900 -0.069 0.000 1.242 209 G CA -0.525 44.402 45.100 -0.287 0.000 0.800 209 G HN -0.023 nan 8.290 nan 0.000 0.538 210 L N 0.129 121.333 121.223 -0.031 0.000 3.742 210 L HA -0.201 4.138 4.340 -0.001 0.000 0.431 210 L C 1.370 178.330 176.870 0.150 0.000 1.220 210 L CA 0.774 55.670 54.840 0.095 0.000 0.863 210 L CB -2.093 40.050 42.059 0.140 0.000 1.751 210 L HN 0.838 nan 8.230 nan 0.000 0.922 211 H N -1.364 117.741 119.070 0.058 0.000 2.456 211 H HA -0.030 4.525 4.556 -0.001 0.000 0.296 211 H C 1.871 177.199 175.328 0.001 0.000 1.079 211 H CA 0.846 56.910 56.048 0.027 0.000 1.322 211 H CB 0.322 30.096 29.762 0.019 0.000 1.388 211 H HN 0.669 nan 8.280 nan 0.000 0.538 212 A N 0.270 123.145 122.820 0.091 0.000 2.275 212 A HA 0.002 4.321 4.320 -0.001 0.000 0.212 212 A C 0.961 178.566 177.584 0.035 0.000 1.201 212 A CA -0.003 52.046 52.037 0.019 0.000 0.843 212 A CB 0.315 19.264 19.000 -0.085 0.000 0.873 212 A HN 0.155 nan 8.150 nan 0.000 0.492 213 Q N 1.943 121.791 119.800 0.079 0.000 2.279 213 Q HA 0.123 4.463 4.340 -0.001 0.000 0.256 213 Q C -1.024 175.012 176.000 0.059 0.000 0.937 213 Q CA -0.290 55.568 55.803 0.090 0.000 0.933 213 Q CB 1.000 29.810 28.738 0.121 0.000 1.189 213 Q HN 0.587 nan 8.270 nan 0.000 0.417 214 D N 2.526 122.938 120.400 0.022 0.000 2.608 214 D HA 0.047 4.686 4.640 -0.001 0.000 0.224 214 D C -0.657 175.643 176.300 0.001 0.000 1.123 214 D CA -0.283 53.695 54.000 -0.035 0.000 1.030 214 D CB -0.236 40.464 40.800 -0.165 0.000 1.093 214 D HN 0.118 nan 8.370 nan 0.000 0.497 215 T N 0.581 115.163 114.554 0.045 0.000 2.851 215 T HA 0.566 4.916 4.350 -0.001 0.000 0.298 215 T C 0.156 174.885 174.700 0.047 0.000 0.977 215 T CA -0.436 61.709 62.100 0.073 0.000 1.126 215 T CB 1.477 70.426 68.868 0.134 0.000 0.916 215 T HN 0.563 nan 8.240 nan 0.000 0.529 216 A N 2.806 125.640 122.820 0.024 0.000 2.609 216 A HA 0.641 4.960 4.320 -0.001 0.000 0.291 216 A C -0.817 176.714 177.584 -0.089 0.000 1.096 216 A CA -1.025 50.998 52.037 -0.023 0.000 0.684 216 A CB 1.259 20.234 19.000 -0.041 0.000 1.282 216 A HN 0.739 nan 8.150 nan 0.000 0.412 217 E N 0.167 120.267 120.200 -0.167 0.000 2.319 217 E HA 0.565 4.915 4.350 -0.001 0.000 0.268 217 E C -1.088 175.212 176.600 -0.501 0.000 1.050 217 E CA -0.347 55.823 56.400 -0.383 0.000 0.878 217 E CB 1.272 30.665 29.700 -0.511 0.000 1.066 217 E HN 0.478 nan 8.360 nan 0.000 0.406 218 L N 2.393 123.243 121.223 -0.621 0.000 2.346 218 L HA 0.514 4.853 4.340 -0.001 0.000 0.274 218 L C -0.943 175.389 176.870 -0.897 0.000 1.007 218 L CA -0.793 53.718 54.840 -0.548 0.000 0.818 218 L CB 0.867 42.795 42.059 -0.218 0.000 1.284 218 L HN 0.430 nan 8.230 nan 0.000 0.424 219 F N 1.874 121.583 119.950 -0.402 0.000 2.507 219 F HA 0.532 5.058 4.527 -0.001 0.000 0.325 219 F C -0.577 174.965 175.800 -0.431 0.000 1.116 219 F CA -0.471 57.344 58.000 -0.307 0.000 0.930 219 F CB 1.585 40.490 39.000 -0.159 0.000 1.146 219 F HN 0.106 nan 8.300 nan 0.000 0.447 220 F N 1.767 121.883 119.950 0.276 0.000 2.434 220 F HA 0.454 4.980 4.527 -0.001 0.000 0.355 220 F C -0.354 175.540 175.800 0.157 0.000 1.115 220 F CA -0.757 57.367 58.000 0.206 0.000 1.010 220 F CB 1.500 40.567 39.000 0.113 0.000 1.234 220 F HN 0.352 nan 8.300 nan 0.000 0.439 221 Q N 3.237 123.195 119.800 0.263 0.000 2.456 221 Q HA 0.230 4.570 4.340 -0.001 0.000 0.252 221 Q C -0.852 175.235 176.000 0.146 0.000 1.042 221 Q CA -0.615 55.288 55.803 0.167 0.000 0.766 221 Q CB 1.073 29.869 28.738 0.098 0.000 1.196 221 Q HN 0.527 nan 8.270 nan 0.000 0.504 222 D N 1.193 121.676 120.400 0.138 0.000 2.686 222 D HA -0.192 4.448 4.640 -0.001 0.000 0.235 222 D C -0.539 175.838 176.300 0.128 0.000 1.160 222 D CA 0.923 54.988 54.000 0.109 0.000 0.645 222 D CB -0.682 40.158 40.800 0.068 0.000 1.039 222 D HN 0.665 nan 8.370 nan 0.000 0.423 223 A N 0.912 123.848 122.820 0.193 0.000 2.492 223 A HA 0.131 4.451 4.320 -0.001 0.000 0.254 223 A C 0.801 178.481 177.584 0.160 0.000 1.091 223 A CA 0.189 52.362 52.037 0.227 0.000 0.768 223 A CB 0.482 19.704 19.000 0.370 0.000 1.028 223 A HN 0.199 nan 8.150 nan 0.000 0.498 224 K N 3.385 123.863 120.400 0.131 0.000 2.257 224 K HA 0.440 4.760 4.320 -0.001 0.000 0.270 224 K C -1.234 175.505 176.600 0.232 0.000 1.098 224 K CA -0.189 56.153 56.287 0.092 0.000 0.943 224 K CB 0.346 32.785 32.500 -0.102 0.000 1.316 224 K HN 0.475 nan 8.250 nan 0.000 0.447 225 V N 6.457 126.562 119.914 0.319 0.000 2.384 225 V HA 0.280 4.399 4.120 -0.001 0.000 0.287 225 V C -2.212 174.135 176.094 0.422 0.000 1.020 225 V CA -2.490 60.006 62.300 0.327 0.000 0.850 225 V CB 1.294 33.234 31.823 0.195 0.000 0.987 225 V HN 0.712 nan 8.190 nan 0.000 0.436 226 P HA 0.039 nan 4.420 nan 0.000 0.264 226 P C 0.671 178.074 177.300 0.171 0.000 1.183 226 P CA 0.228 63.365 63.100 0.062 0.000 0.763 226 P CB 0.756 32.513 31.700 0.095 0.000 0.807 227 A N 3.483 126.318 122.820 0.025 0.000 2.019 227 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 227 A C 1.963 179.675 177.584 0.215 0.000 1.164 227 A CA 1.357 53.469 52.037 0.125 0.000 0.644 227 A CB -1.805 17.122 19.000 -0.122 0.000 0.805 227 A HN 0.683 nan 8.150 nan 0.000 0.449 228 Y N 1.321 121.644 120.300 0.038 0.000 2.298 228 Y HA -0.244 4.306 4.550 -0.001 0.000 0.287 228 Y C 1.517 177.495 175.900 0.130 0.000 1.164 228 Y CA 2.014 60.143 58.100 0.048 0.000 1.229 228 Y CB -0.198 38.258 38.460 -0.007 0.000 0.977 228 Y HN 0.347 nan 8.280 nan 0.000 0.538 229 N N 0.656 119.542 118.700 0.311 0.000 2.461 229 N HA -0.004 4.736 4.740 -0.001 0.000 0.188 229 N C -0.271 175.335 175.510 0.159 0.000 1.134 229 N CA 0.166 53.414 53.050 0.330 0.000 0.878 229 N CB -0.363 38.330 38.487 0.343 0.000 0.972 229 N HN 0.274 nan 8.380 nan 0.000 0.456 230 L N 1.305 122.594 121.223 0.109 0.000 2.513 230 L HA 0.098 4.437 4.340 -0.001 0.000 0.272 230 L C -0.357 176.530 176.870 0.029 0.000 1.187 230 L CA -0.053 54.809 54.840 0.036 0.000 0.895 230 L CB 0.207 42.329 42.059 0.105 0.000 1.147 230 L HN -0.031 nan 8.230 nan 0.000 0.483 231 L N 7.253 128.488 121.223 0.020 0.000 2.262 231 L HA 0.726 5.065 4.340 -0.001 0.000 0.288 231 L C 0.583 177.459 176.870 0.009 0.000 1.035 231 L CA 1.163 56.022 54.840 0.032 0.000 0.820 231 L CB 0.213 42.295 42.059 0.037 0.000 1.204 231 L HN 0.961 nan 8.230 nan 0.000 0.424 232 G N 4.428 113.228 108.800 0.000 0.000 2.512 232 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.254 232 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.254 232 G C -0.371 174.625 174.900 0.160 0.000 1.199 232 G CA -0.075 45.046 45.100 0.035 0.000 0.941 232 G HN 0.642 nan 8.290 nan 0.000 0.569 233 E N 1.051 121.425 120.200 0.289 0.000 2.204 233 E HA 0.434 4.783 4.350 -0.001 0.000 0.276 233 E C -0.090 176.594 176.600 0.140 0.000 0.974 233 E CA -0.594 55.912 56.400 0.177 0.000 0.815 233 E CB 1.521 31.308 29.700 0.145 0.000 1.119 233 E HN 0.495 nan 8.360 nan 0.000 0.393 234 E N 0.480 120.738 120.200 0.098 0.000 2.452 234 E HA 0.035 4.384 4.350 -0.001 0.000 0.261 234 E C 0.750 177.378 176.600 0.047 0.000 0.987 234 E CA 0.760 57.203 56.400 0.071 0.000 0.926 234 E CB 0.446 30.199 29.700 0.088 0.000 0.934 234 E HN 0.868 nan 8.360 nan 0.000 0.452 235 G N 3.345 112.160 108.800 0.025 0.000 2.184 235 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.264 235 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.264 235 G C 0.717 175.644 174.900 0.045 0.000 0.975 235 G CA 0.263 45.372 45.100 0.016 0.000 0.642 235 G HN 0.447 nan 8.290 nan 0.000 0.536 236 K N 0.380 120.777 120.400 -0.004 0.000 2.358 236 K HA 0.268 4.588 4.320 -0.001 0.000 0.200 236 K C 2.317 178.663 176.600 -0.423 0.000 1.030 236 K CA 0.659 56.894 56.287 -0.087 0.000 1.097 236 K CB 0.239 32.570 32.500 -0.282 0.000 0.862 236 K HN 0.353 nan 8.250 nan 0.000 0.534 237 G N 0.940 109.635 108.800 -0.175 0.000 2.469 237 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 237 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 237 G C 1.345 176.209 174.900 -0.061 0.000 1.150 237 G CA 0.439 45.505 45.100 -0.055 0.000 0.763 237 G HN 0.248 nan 8.290 nan 0.000 0.561 238 F N 0.446 120.248 119.950 -0.246 0.000 2.171 238 F HA -0.011 4.516 4.527 -0.001 0.000 0.300 238 F C 2.452 178.047 175.800 -0.341 0.000 1.090 238 F CA 1.030 58.854 58.000 -0.294 0.000 1.293 238 F CB -0.105 38.676 39.000 -0.366 0.000 1.013 238 F HN 0.209 nan 8.300 nan 0.000 0.486 239 Y N -1.501 118.737 120.300 -0.104 0.000 2.200 239 Y HA -0.244 4.306 4.550 -0.000 0.000 0.290 239 Y C 2.269 178.062 175.900 -0.178 0.000 1.137 239 Y CA 1.571 59.561 58.100 -0.184 0.000 1.163 239 Y CB -1.364 36.956 38.460 -0.232 0.000 0.988 239 Y HN 0.036 nan 8.280 nan 0.000 0.518 240 Y N -0.337 119.952 120.300 -0.017 0.000 2.145 240 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 240 Y C 2.355 178.267 175.900 0.020 0.000 1.145 240 Y CA 0.700 58.705 58.100 -0.158 0.000 1.148 240 Y CB -1.337 36.870 38.460 -0.422 0.000 0.981 240 Y HN 0.079 nan 8.280 nan 0.000 0.507 241 L N -1.249 120.065 121.223 0.153 0.000 1.989 241 L HA -0.266 4.074 4.340 -0.001 0.000 0.211 241 L C 2.441 179.271 176.870 -0.067 0.000 1.071 241 L CA 1.184 56.072 54.840 0.081 0.000 0.749 241 L CB -0.581 41.410 42.059 -0.113 0.000 0.890 241 L HN 0.208 nan 8.230 nan 0.000 0.431 242 M N -0.504 118.960 119.600 -0.228 0.000 2.159 242 M HA -0.223 4.256 4.480 -0.001 0.000 0.263 242 M C 2.180 178.441 176.300 -0.064 0.000 1.063 242 M CA 1.567 56.743 55.300 -0.206 0.000 1.110 242 M CB -1.088 31.357 32.600 -0.258 0.000 1.374 242 M HN 0.326 nan 8.290 nan 0.000 0.411 243 E N 0.309 120.508 120.200 -0.002 0.000 2.031 243 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 243 E C 1.748 178.338 176.600 -0.017 0.000 0.994 243 E CA 1.106 57.523 56.400 0.028 0.000 0.800 243 E CB 0.232 30.002 29.700 0.116 0.000 0.752 243 E HN 0.224 nan 8.360 nan 0.000 0.447 244 K N 0.372 120.746 120.400 -0.044 0.000 2.296 244 K HA -0.032 4.288 4.320 -0.001 0.000 0.200 244 K C 2.148 178.720 176.600 -0.047 0.000 1.048 244 K CA 0.336 56.545 56.287 -0.130 0.000 0.966 244 K CB -0.140 32.119 32.500 -0.403 0.000 0.754 244 K HN 0.282 nan 8.250 nan 0.000 0.466 245 L N 1.161 122.378 121.223 -0.010 0.000 2.265 245 L HA -0.189 4.150 4.340 -0.001 0.000 0.215 245 L C 2.749 179.603 176.870 -0.028 0.000 1.117 245 L CA 0.958 55.798 54.840 -0.001 0.000 0.782 245 L CB -0.294 41.759 42.059 -0.011 0.000 0.914 245 L HN 0.286 nan 8.230 nan 0.000 0.441 246 Q N 0.175 119.943 119.800 -0.053 0.000 2.030 246 Q HA -0.325 4.015 4.340 -0.001 0.000 0.204 246 Q C 2.220 178.107 176.000 -0.188 0.000 0.986 246 Q CA 2.242 57.988 55.803 -0.094 0.000 0.843 246 Q CB -0.120 28.572 28.738 -0.077 0.000 0.904 246 Q HN 0.503 nan 8.270 nan 0.000 0.420 247 Q N 0.185 119.860 119.800 -0.208 0.000 2.084 247 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 247 Q C 1.952 177.891 176.000 -0.102 0.000 0.978 247 Q CA 1.836 57.476 55.803 -0.272 0.000 0.844 247 Q CB -0.085 28.548 28.738 -0.175 0.000 0.898 247 Q HN 0.514 nan 8.270 nan 0.000 0.426 248 E N 0.056 120.236 120.200 -0.032 0.000 2.038 248 E HA -0.267 4.083 4.350 -0.001 0.000 0.195 248 E C 2.032 178.653 176.600 0.036 0.000 1.000 248 E CA 1.403 57.820 56.400 0.029 0.000 0.803 248 E CB 0.028 29.761 29.700 0.056 0.000 0.750 248 E HN 0.312 nan 8.360 nan 0.000 0.448 249 R N -0.117 120.395 120.500 0.021 0.000 2.096 249 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 249 R C 2.471 178.792 176.300 0.035 0.000 1.127 249 R CA 1.057 57.185 56.100 0.047 0.000 0.968 249 R CB -0.333 29.995 30.300 0.046 0.000 0.861 249 R HN 0.223 nan 8.270 nan 0.000 0.440 250 L N 0.473 121.677 121.223 -0.032 0.000 2.046 250 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 250 L C 1.959 178.858 176.870 0.048 0.000 1.077 250 L CA 1.562 56.379 54.840 -0.038 0.000 0.747 250 L CB -0.305 41.634 42.059 -0.201 0.000 0.896 250 L HN -0.074 nan 8.230 nan 0.000 0.432 251 V N -1.285 118.673 119.914 0.072 0.000 2.295 251 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 251 V C 2.517 178.675 176.094 0.106 0.000 1.049 251 V CA 1.634 63.997 62.300 0.106 0.000 1.024 251 V CB -0.477 31.414 31.823 0.113 0.000 0.648 251 V HN 0.325 nan 8.190 nan 0.000 0.447 252 V N 0.303 120.287 119.914 0.116 0.000 2.343 252 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 252 V C 2.707 178.881 176.094 0.133 0.000 1.051 252 V CA 2.069 64.466 62.300 0.162 0.000 1.036 252 V CB -1.149 30.805 31.823 0.218 0.000 0.654 252 V HN 0.569 nan 8.190 nan 0.000 0.451 253 A N -0.106 122.779 122.820 0.109 0.000 1.902 253 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 253 A C 2.177 179.820 177.584 0.098 0.000 1.181 253 A CA 2.023 54.121 52.037 0.102 0.000 0.623 253 A CB -0.563 18.498 19.000 0.103 0.000 0.818 253 A HN 0.515 nan 8.150 nan 0.000 0.443 254 I N -0.273 120.353 120.570 0.092 0.000 2.179 254 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 254 I C 2.966 179.137 176.117 0.090 0.000 1.088 254 I CA 1.177 62.529 61.300 0.086 0.000 1.357 254 I CB -0.323 37.719 38.000 0.070 0.000 1.051 254 I HN 0.360 nan 8.210 nan 0.000 0.409 255 A N 0.550 123.429 122.820 0.098 0.000 1.930 255 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 255 A C 2.517 180.154 177.584 0.090 0.000 1.175 255 A CA 1.731 53.829 52.037 0.101 0.000 0.627 255 A CB -0.786 18.287 19.000 0.122 0.000 0.815 255 A HN 0.431 nan 8.150 nan 0.000 0.443 256 A N -0.918 121.954 122.820 0.086 0.000 1.930 256 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 256 A C 2.140 179.754 177.584 0.049 0.000 1.175 256 A CA 2.019 54.090 52.037 0.056 0.000 0.627 256 A CB -0.470 18.553 19.000 0.038 0.000 0.815 256 A HN 0.534 nan 8.150 nan 0.000 0.443 257 Q N -0.079 119.762 119.800 0.068 0.000 2.050 257 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 257 Q C 1.992 178.035 176.000 0.071 0.000 0.980 257 Q CA 2.716 58.563 55.803 0.073 0.000 0.840 257 Q CB -0.985 27.810 28.738 0.096 0.000 0.898 257 Q HN 0.550 nan 8.270 nan 0.000 0.424 258 T N 0.477 115.077 114.554 0.078 0.000 2.746 258 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 258 T C 1.746 176.490 174.700 0.074 0.000 1.039 258 T CA 1.436 63.583 62.100 0.080 0.000 1.142 258 T CB -0.679 68.240 68.868 0.084 0.000 0.866 258 T HN 0.477 nan 8.240 nan 0.000 0.444 259 A N 1.562 124.420 122.820 0.064 0.000 1.908 259 A HA 0.111 4.430 4.320 -0.001 0.000 0.218 259 A C 2.677 180.299 177.584 0.064 0.000 1.181 259 A CA 1.925 53.995 52.037 0.055 0.000 0.627 259 A CB -1.190 17.835 19.000 0.042 0.000 0.818 259 A HN 0.516 nan 8.150 nan 0.000 0.445 260 A N -0.223 122.632 122.820 0.058 0.000 1.883 260 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 260 A C 1.916 179.572 177.584 0.119 0.000 1.186 260 A CA 1.813 53.892 52.037 0.069 0.000 0.624 260 A CB -0.623 18.395 19.000 0.030 0.000 0.822 260 A HN 0.637 nan 8.150 nan 0.000 0.444 261 E N -0.503 119.758 120.200 0.103 0.000 2.085 261 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 261 E C 1.999 178.709 176.600 0.184 0.000 0.994 261 E CA 1.369 57.849 56.400 0.132 0.000 0.801 261 E CB -0.294 29.462 29.700 0.093 0.000 0.743 261 E HN 0.392 nan 8.360 nan 0.000 0.453 262 V N 1.043 121.038 119.914 0.135 0.000 2.295 262 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 262 V C 2.281 178.456 176.094 0.136 0.000 1.049 262 V CA 1.801 64.174 62.300 0.121 0.000 1.024 262 V CB -0.383 31.490 31.823 0.083 0.000 0.648 262 V HN 0.330 nan 8.190 nan 0.000 0.447 263 M N -1.315 118.368 119.600 0.139 0.000 2.159 263 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 263 M C 2.137 178.549 176.300 0.187 0.000 1.063 263 M CA 1.997 57.382 55.300 0.142 0.000 1.110 263 M CB -0.459 32.214 32.600 0.122 0.000 1.374 263 M HN 0.434 nan 8.290 nan 0.000 0.411 264 F N 0.337 120.336 119.950 0.081 0.000 2.102 264 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 264 F C 2.729 178.585 175.800 0.093 0.000 1.105 264 F CA 1.950 60.002 58.000 0.085 0.000 1.239 264 F CB -0.492 38.548 39.000 0.067 0.000 0.991 264 F HN 0.048 nan 8.300 nan 0.000 0.474 265 S N 0.404 116.197 115.700 0.155 0.000 2.368 265 S HA -0.184 4.286 4.470 -0.001 0.000 0.225 265 S C 2.182 176.784 174.600 0.003 0.000 1.030 265 S CA 1.593 59.824 58.200 0.052 0.000 0.999 265 S CB -0.620 62.657 63.200 0.128 0.000 0.844 265 S HN 0.462 nan 8.310 nan 0.000 0.459 266 L N 0.637 121.903 121.223 0.071 0.000 2.012 266 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 266 L C 2.787 179.755 176.870 0.163 0.000 1.073 266 L CA 1.831 56.752 54.840 0.135 0.000 0.748 266 L CB -1.073 41.085 42.059 0.165 0.000 0.891 266 L HN 0.369 nan 8.230 nan 0.000 0.431 267 T N -1.039 113.576 114.554 0.102 0.000 2.812 267 T HA -0.205 4.145 4.350 -0.001 0.000 0.264 267 T C 1.890 176.528 174.700 -0.102 0.000 1.042 267 T CA 1.292 63.420 62.100 0.047 0.000 1.140 267 T CB -0.071 68.820 68.868 0.039 0.000 0.870 267 T HN 0.224 nan 8.240 nan 0.000 0.445 268 K N 0.610 120.844 120.400 -0.277 0.000 2.032 268 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 268 K C 2.475 178.998 176.600 -0.127 0.000 1.048 268 K CA 1.149 57.263 56.287 -0.289 0.000 0.927 268 K CB -0.006 32.209 32.500 -0.476 0.000 0.712 268 K HN 0.096 nan 8.250 nan 0.000 0.441 269 Q N -0.418 119.338 119.800 -0.073 0.000 2.084 269 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 269 Q C 1.933 177.923 176.000 -0.018 0.000 0.978 269 Q CA 1.491 57.278 55.803 -0.027 0.000 0.844 269 Q CB -0.556 28.187 28.738 0.010 0.000 0.898 269 Q HN 0.473 nan 8.270 nan 0.000 0.426 270 Y N 1.349 121.582 120.300 -0.113 0.000 2.114 270 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 270 Y C 2.223 178.028 175.900 -0.157 0.000 1.143 270 Y CA 1.931 59.933 58.100 -0.162 0.000 1.135 270 Y CB -0.216 38.006 38.460 -0.396 0.000 0.980 270 Y HN 0.010 nan 8.280 nan 0.000 0.499 271 V N -1.646 118.199 119.914 -0.114 0.000 2.759 271 V HA -0.172 3.947 4.120 -0.001 0.000 0.256 271 V C 1.907 177.920 176.094 -0.136 0.000 1.080 271 V CA 1.931 64.159 62.300 -0.119 0.000 1.101 271 V CB -0.705 31.117 31.823 -0.002 0.000 0.698 271 V HN 0.294 nan 8.190 nan 0.000 0.477 272 K N -0.196 120.128 120.400 -0.127 0.000 2.217 272 K HA -0.021 4.298 4.320 -0.001 0.000 0.202 272 K C 2.119 178.637 176.600 -0.136 0.000 1.051 272 K CA 1.209 57.433 56.287 -0.106 0.000 0.952 272 K CB -0.052 32.401 32.500 -0.079 0.000 0.736 272 K HN 0.500 nan 8.250 nan 0.000 0.453 273 Q N 0.017 119.695 119.800 -0.204 0.000 2.317 273 Q HA 0.052 4.391 4.340 -0.001 0.000 0.220 273 Q C 0.255 176.088 176.000 -0.278 0.000 0.873 273 Q CA 0.157 55.833 55.803 -0.212 0.000 0.936 273 Q CB 0.508 29.130 28.738 -0.194 0.000 1.105 273 Q HN -0.014 nan 8.270 nan 0.000 0.520 274 R N 2.382 122.649 120.500 -0.389 0.000 2.308 274 R HA 0.226 4.566 4.340 -0.001 0.000 0.305 274 R C -0.606 175.597 176.300 -0.161 0.000 1.053 274 R CA 0.196 56.074 56.100 -0.371 0.000 0.957 274 R CB 0.529 30.482 30.300 -0.579 0.000 1.022 274 R HN 0.018 nan 8.270 nan 0.000 0.461 275 T N 1.115 115.605 114.554 -0.108 0.000 2.859 275 T HA 0.845 5.195 4.350 -0.001 0.000 0.281 275 T C -0.611 174.087 174.700 -0.004 0.000 1.005 275 T CA -0.607 61.471 62.100 -0.037 0.000 1.025 275 T CB 1.733 70.572 68.868 -0.048 0.000 0.977 275 T HN 0.636 nan 8.240 nan 0.000 0.458 276 A N 2.081 124.957 122.820 0.093 0.000 2.517 276 A HA 0.668 4.988 4.320 -0.001 0.000 0.297 276 A C -0.292 177.440 177.584 0.247 0.000 1.050 276 A CA -1.044 51.008 52.037 0.025 0.000 0.694 276 A CB 0.244 19.307 19.000 0.104 0.000 1.277 276 A HN 1.107 nan 8.150 nan 0.000 0.400 277 F N 0.682 120.717 119.950 0.143 0.000 3.093 277 F HA -0.194 4.332 4.527 -0.001 0.000 0.287 277 F C 1.650 177.520 175.800 0.116 0.000 0.882 277 F CA 1.676 59.768 58.000 0.152 0.000 1.063 277 F CB -1.433 37.710 39.000 0.238 0.000 1.097 277 F HN 2.210 nan 8.300 nan 0.000 0.604 278 G N -0.554 108.328 108.800 0.137 0.000 2.148 278 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.254 278 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.254 278 G C 0.209 175.125 174.900 0.026 0.000 0.981 278 G CA 0.476 45.615 45.100 0.065 0.000 0.670 278 G HN 0.556 nan 8.290 nan 0.000 0.528 279 K N -0.545 119.875 120.400 0.034 0.000 2.435 279 K HA 0.527 4.847 4.320 -0.001 0.000 0.251 279 K C 0.333 176.891 176.600 -0.070 0.000 0.954 279 K CA -1.124 55.098 56.287 -0.107 0.000 0.820 279 K CB 1.765 34.026 32.500 -0.398 0.000 1.292 279 K HN 0.165 nan 8.250 nan 0.000 0.436 280 R N 0.720 121.149 120.500 -0.118 0.000 2.590 280 R HA 0.019 4.358 4.340 -0.001 0.000 0.274 280 R C 1.229 177.497 176.300 -0.054 0.000 1.061 280 R CA -0.241 55.809 56.100 -0.083 0.000 1.081 280 R CB 0.387 30.630 30.300 -0.096 0.000 0.984 280 R HN 0.354 nan 8.270 nan 0.000 0.448 281 V N 1.810 121.769 119.914 0.074 0.000 2.469 281 V HA -0.266 3.854 4.120 -0.001 0.000 0.251 281 V C 2.151 178.365 176.094 0.199 0.000 1.064 281 V CA 2.377 64.844 62.300 0.278 0.000 1.066 281 V CB -0.497 31.441 31.823 0.192 0.000 0.667 281 V HN 0.965 nan 8.190 nan 0.000 0.461 282 S N -0.320 115.406 115.700 0.043 0.000 2.537 282 S HA -0.160 4.310 4.470 -0.001 0.000 0.240 282 S C 1.516 176.108 174.600 -0.014 0.000 0.981 282 S CA 1.283 59.497 58.200 0.023 0.000 0.948 282 S CB -0.419 62.771 63.200 -0.017 0.000 0.759 282 S HN 0.767 nan 8.310 nan 0.000 0.531 283 E N -0.128 119.995 120.200 -0.128 0.000 2.447 283 E HA 0.184 4.533 4.350 -0.001 0.000 0.195 283 E C -0.682 175.754 176.600 -0.273 0.000 1.028 283 E CA -0.161 56.102 56.400 -0.229 0.000 0.876 283 E CB 0.071 29.570 29.700 -0.336 0.000 0.885 283 E HN 0.547 nan 8.360 nan 0.000 0.500 284 F N 1.704 121.658 119.950 0.006 0.000 2.443 284 F HA 0.038 4.565 4.527 -0.000 0.000 0.353 284 F C 1.772 177.558 175.800 -0.024 0.000 1.101 284 F CA 0.114 58.105 58.000 -0.016 0.000 1.226 284 F CB 0.675 39.666 39.000 -0.015 0.000 1.140 284 F HN -0.124 nan 8.300 nan 0.000 0.557 285 Q N 1.188 121.049 119.800 0.101 0.000 2.084 285 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 285 Q C 2.086 178.035 176.000 -0.086 0.000 0.978 285 Q CA 2.286 58.059 55.803 -0.050 0.000 0.844 285 Q CB -0.000 28.613 28.738 -0.207 0.000 0.898 285 Q HN 0.965 nan 8.270 nan 0.000 0.426 286 T N -2.290 112.236 114.554 -0.046 0.000 2.759 286 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 286 T C 1.848 176.612 174.700 0.106 0.000 1.042 286 T CA 1.395 63.489 62.100 -0.010 0.000 1.140 286 T CB -0.598 68.259 68.868 -0.018 0.000 0.864 286 T HN 0.108 nan 8.240 nan 0.000 0.455 287 V N 1.910 121.908 119.914 0.140 0.000 2.358 287 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 287 V C 2.959 179.162 176.094 0.182 0.000 1.047 287 V CA 1.866 64.260 62.300 0.157 0.000 1.035 287 V CB -0.899 31.030 31.823 0.176 0.000 0.658 287 V HN 0.514 nan 8.190 nan 0.000 0.452 288 Q N -0.836 119.086 119.800 0.203 0.000 2.061 288 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 288 Q C 2.210 178.427 176.000 0.362 0.000 0.984 288 Q CA 1.971 57.926 55.803 0.254 0.000 0.846 288 Q CB -0.267 28.631 28.738 0.266 0.000 0.902 288 Q HN 0.551 nan 8.270 nan 0.000 0.421 289 F N 0.614 120.610 119.950 0.077 0.000 2.146 289 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 289 F C 2.286 178.138 175.800 0.086 0.000 1.096 289 F CA 1.058 59.102 58.000 0.073 0.000 1.275 289 F CB -0.349 38.686 39.000 0.059 0.000 1.008 289 F HN -0.037 nan 8.300 nan 0.000 0.480 290 R N -0.028 120.641 120.500 0.282 0.000 2.091 290 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 290 R C 2.228 178.651 176.300 0.205 0.000 1.136 290 R CA 1.431 57.650 56.100 0.199 0.000 0.959 290 R CB -0.732 29.664 30.300 0.160 0.000 0.856 290 R HN 0.287 nan 8.270 nan 0.000 0.437 291 L N -0.059 121.299 121.223 0.224 0.000 2.056 291 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 291 L C 2.667 179.730 176.870 0.322 0.000 1.078 291 L CA 1.135 56.162 54.840 0.312 0.000 0.749 291 L CB -0.537 41.656 42.059 0.224 0.000 0.901 291 L HN 0.257 nan 8.230 nan 0.000 0.433 292 A N -0.084 122.847 122.820 0.186 0.000 1.902 292 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 292 A C 2.179 179.784 177.584 0.036 0.000 1.181 292 A CA 1.737 53.818 52.037 0.074 0.000 0.623 292 A CB -0.412 18.561 19.000 -0.045 0.000 0.818 292 A HN 0.460 nan 8.150 nan 0.000 0.443 293 E N -0.769 119.467 120.200 0.060 0.000 2.072 293 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 293 E C 2.120 178.751 176.600 0.052 0.000 0.985 293 E CA 1.329 57.757 56.400 0.048 0.000 0.801 293 E CB -0.265 29.478 29.700 0.071 0.000 0.750 293 E HN 0.659 nan 8.360 nan 0.000 0.452 294 M N 0.554 120.216 119.600 0.102 0.000 2.086 294 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 294 M C 2.537 178.770 176.300 -0.113 0.000 1.067 294 M CA 1.542 56.891 55.300 0.083 0.000 1.116 294 M CB -0.294 32.480 32.600 0.290 0.000 1.348 294 M HN 0.130 nan 8.290 nan 0.000 0.407 295 A N -0.138 122.556 122.820 -0.210 0.000 1.908 295 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 295 A C 2.178 179.642 177.584 -0.200 0.000 1.181 295 A CA 2.346 54.123 52.037 -0.433 0.000 0.627 295 A CB -1.205 17.634 19.000 -0.268 0.000 0.818 295 A HN 0.484 nan 8.150 nan 0.000 0.445 296 T N -0.014 114.489 114.554 -0.086 0.000 2.674 296 T HA -0.144 4.206 4.350 -0.001 0.000 0.265 296 T C 1.788 176.493 174.700 0.008 0.000 1.039 296 T CA 1.640 63.718 62.100 -0.036 0.000 1.150 296 T CB -0.299 68.559 68.868 -0.016 0.000 0.864 296 T HN 0.649 nan 8.240 nan 0.000 0.427 297 E N 0.472 120.700 120.200 0.047 0.000 2.110 297 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 297 E C 2.226 178.918 176.600 0.153 0.000 0.988 297 E CA 0.825 57.329 56.400 0.174 0.000 0.804 297 E CB -0.294 29.485 29.700 0.131 0.000 0.745 297 E HN 0.476 nan 8.360 nan 0.000 0.458 298 I N 1.257 121.830 120.570 0.004 0.000 2.226 298 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 298 I C 2.563 178.683 176.117 0.005 0.000 1.100 298 I CA 1.002 62.289 61.300 -0.022 0.000 1.374 298 I CB -0.276 37.626 38.000 -0.163 0.000 1.057 298 I HN 0.070 nan 8.210 nan 0.000 0.413 299 A N 0.824 123.627 122.820 -0.029 0.000 1.902 299 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 299 A C 2.295 179.890 177.584 0.018 0.000 1.181 299 A CA 1.396 53.424 52.037 -0.015 0.000 0.623 299 A CB -0.846 18.132 19.000 -0.037 0.000 0.818 299 A HN 0.367 nan 8.150 nan 0.000 0.443 300 L N -0.730 120.508 121.223 0.024 0.000 2.012 300 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 300 L C 2.860 179.738 176.870 0.013 0.000 1.073 300 L CA 1.304 56.128 54.840 -0.025 0.000 0.748 300 L CB -0.839 41.152 42.059 -0.114 0.000 0.891 300 L HN 0.495 nan 8.230 nan 0.000 0.431 301 G N -0.496 108.393 108.800 0.149 0.000 2.402 301 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.216 301 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.216 301 G C 1.693 176.699 174.900 0.177 0.000 1.162 301 G CA 0.689 45.928 45.100 0.231 0.000 0.777 301 G HN 0.166 nan 8.290 nan 0.000 0.539 302 R N 0.646 121.220 120.500 0.123 0.000 2.073 302 R HA -0.024 4.315 4.340 -0.001 0.000 0.234 302 R C 2.622 178.986 176.300 0.105 0.000 1.134 302 R CA 2.205 58.367 56.100 0.104 0.000 0.952 302 R CB -1.291 29.049 30.300 0.067 0.000 0.850 302 R HN 0.272 nan 8.270 nan 0.000 0.433 303 T N 0.534 115.140 114.554 0.087 0.000 2.746 303 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 303 T C 1.481 176.238 174.700 0.095 0.000 1.039 303 T CA 1.544 63.689 62.100 0.075 0.000 1.142 303 T CB -0.440 68.458 68.868 0.050 0.000 0.866 303 T HN 0.224 nan 8.240 nan 0.000 0.444 304 F N 1.115 121.042 119.950 -0.037 0.000 2.128 304 F HA -0.005 4.522 4.527 -0.000 0.000 0.295 304 F C 2.425 178.215 175.800 -0.017 0.000 1.100 304 F CA 0.622 58.588 58.000 -0.057 0.000 1.260 304 F CB -0.653 38.269 39.000 -0.130 0.000 1.009 304 F HN -0.096 nan 8.300 nan 0.000 0.476 305 V N 0.278 120.276 119.914 0.140 0.000 2.407 305 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 305 V C 1.879 177.969 176.094 -0.006 0.000 1.055 305 V CA 2.558 64.890 62.300 0.053 0.000 1.049 305 V CB -0.528 31.367 31.823 0.120 0.000 0.662 305 V HN 0.299 nan 8.190 nan 0.000 0.455 306 D N -0.384 120.058 120.400 0.071 0.000 2.117 306 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 306 D C 2.295 178.640 176.300 0.076 0.000 0.987 306 D CA 1.281 55.392 54.000 0.184 0.000 0.829 306 D CB -0.258 40.685 40.800 0.239 0.000 0.961 306 D HN 0.306 nan 8.370 nan 0.000 0.460 307 R N 0.592 121.062 120.500 -0.051 0.000 2.075 307 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 307 R C 2.070 178.254 176.300 -0.192 0.000 1.126 307 R CA 0.861 56.887 56.100 -0.124 0.000 0.963 307 R CB -0.734 29.447 30.300 -0.198 0.000 0.858 307 R HN 0.025 nan 8.270 nan 0.000 0.435 308 V N 0.737 120.469 119.914 -0.303 0.000 2.343 308 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 308 V C 2.297 178.299 176.094 -0.154 0.000 1.051 308 V CA 2.017 64.157 62.300 -0.267 0.000 1.036 308 V CB -0.446 31.189 31.823 -0.313 0.000 0.654 308 V HN 0.299 nan 8.190 nan 0.000 0.451 309 I N -0.062 120.419 120.570 -0.148 0.000 2.151 309 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 309 I C 2.573 178.614 176.117 -0.126 0.000 1.080 309 I CA 1.939 63.139 61.300 -0.165 0.000 1.339 309 I CB -0.437 37.282 38.000 -0.468 0.000 1.039 309 I HN 0.397 nan 8.210 nan 0.000 0.409 310 E N 0.339 120.487 120.200 -0.086 0.000 2.038 310 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 310 E C 2.182 178.758 176.600 -0.040 0.000 1.000 310 E CA 1.230 57.622 56.400 -0.012 0.000 0.803 310 E CB -0.108 29.619 29.700 0.045 0.000 0.750 310 E HN 0.406 nan 8.360 nan 0.000 0.448 311 E N 0.233 120.397 120.200 -0.060 0.000 2.058 311 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 311 E C 2.050 178.615 176.600 -0.059 0.000 0.997 311 E CA 1.306 57.668 56.400 -0.063 0.000 0.801 311 E CB -0.438 29.213 29.700 -0.081 0.000 0.746 311 E HN 0.347 nan 8.360 nan 0.000 0.450 312 H N 0.417 119.376 119.070 -0.184 0.000 2.319 312 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 312 H C 2.124 177.302 175.328 -0.251 0.000 1.092 312 H CA 2.002 57.899 56.048 -0.252 0.000 1.302 312 H CB -0.194 29.350 29.762 -0.362 0.000 1.373 312 H HN 0.049 nan 8.280 nan 0.000 0.497 313 M N -0.713 118.748 119.600 -0.232 0.000 2.296 313 M HA -0.053 4.427 4.480 -0.001 0.000 0.265 313 M C 2.273 178.475 176.300 -0.164 0.000 1.064 313 M CA 1.215 56.385 55.300 -0.217 0.000 1.109 313 M CB 0.030 32.596 32.600 -0.057 0.000 1.396 313 M HN 0.425 nan 8.290 nan 0.000 0.430 314 A N -0.058 122.688 122.820 -0.123 0.000 2.235 314 A HA 0.303 4.622 4.320 -0.001 0.000 0.208 314 A C 1.643 179.159 177.584 -0.114 0.000 1.172 314 A CA 0.868 52.850 52.037 -0.091 0.000 0.786 314 A CB -0.890 18.075 19.000 -0.059 0.000 0.804 314 A HN 0.657 nan 8.150 nan 0.000 0.479 315 G N -0.692 108.001 108.800 -0.178 0.000 2.136 315 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.242 315 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.242 315 G C 0.071 174.897 174.900 -0.123 0.000 0.989 315 G CA 0.515 45.509 45.100 -0.177 0.000 0.682 315 G HN 0.606 nan 8.290 nan 0.000 0.522 316 K N 0.062 120.400 120.400 -0.102 0.000 2.144 316 K HA 0.453 4.773 4.320 -0.001 0.000 0.270 316 K C 0.486 177.060 176.600 -0.044 0.000 1.005 316 K CA -0.501 55.748 56.287 -0.063 0.000 0.932 316 K CB 1.031 33.500 32.500 -0.052 0.000 1.021 316 K HN 0.216 nan 8.250 nan 0.000 0.462 317 Q N 3.612 123.394 119.800 -0.031 0.000 2.323 317 Q HA 0.158 4.498 4.340 -0.001 0.000 0.257 317 Q C -0.528 175.465 176.000 -0.011 0.000 1.022 317 Q CA -0.087 55.706 55.803 -0.016 0.000 0.919 317 Q CB 0.235 28.965 28.738 -0.012 0.000 1.220 317 Q HN 0.608 nan 8.270 nan 0.000 0.427 318 I N 1.595 122.160 120.570 -0.009 0.000 2.998 318 I HA 0.188 4.358 4.170 -0.001 0.000 0.338 318 I C 0.597 176.713 176.117 -0.002 0.000 1.413 318 I CA -0.528 60.764 61.300 -0.013 0.000 0.880 318 I CB 0.395 38.372 38.000 -0.038 0.000 2.051 318 I HN 0.262 nan 8.210 nan 0.000 0.561 319 V N 1.266 121.185 119.914 0.008 0.000 2.282 319 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 319 V C 2.525 178.646 176.094 0.046 0.000 1.057 319 V CA 3.049 65.360 62.300 0.018 0.000 1.032 319 V CB -0.914 30.920 31.823 0.018 0.000 0.645 319 V HN 0.704 nan 8.190 nan 0.000 0.447 320 T N -0.313 114.274 114.554 0.055 0.000 2.674 320 T HA -0.200 4.150 4.350 -0.001 0.000 0.265 320 T C 1.868 176.646 174.700 0.130 0.000 1.039 320 T CA 1.820 63.973 62.100 0.088 0.000 1.150 320 T CB -0.269 68.646 68.868 0.078 0.000 0.864 320 T HN 0.523 nan 8.240 nan 0.000 0.427 321 E N 0.474 120.743 120.200 0.115 0.000 2.106 321 E HA -0.017 4.333 4.350 -0.001 0.000 0.192 321 E C 2.186 178.904 176.600 0.197 0.000 0.984 321 E CA 0.353 56.863 56.400 0.183 0.000 0.806 321 E CB -0.528 29.185 29.700 0.021 0.000 0.750 321 E HN 0.207 nan 8.360 nan 0.000 0.458 322 V N -0.026 119.940 119.914 0.087 0.000 2.548 322 V HA -0.216 3.904 4.120 -0.001 0.000 0.249 322 V C 1.818 177.989 176.094 0.127 0.000 1.055 322 V CA 1.878 64.219 62.300 0.068 0.000 1.065 322 V CB -0.184 31.624 31.823 -0.026 0.000 0.681 322 V HN 0.226 nan 8.190 nan 0.000 0.462 323 S N -0.270 115.518 115.700 0.146 0.000 2.368 323 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 323 S C 1.852 176.637 174.600 0.307 0.000 1.029 323 S CA 2.023 60.343 58.200 0.199 0.000 0.988 323 S CB -0.304 62.999 63.200 0.171 0.000 0.838 323 S HN 0.542 nan 8.310 nan 0.000 0.462 324 M N 1.332 121.096 119.600 0.274 0.000 2.065 324 M HA -0.173 4.307 4.480 -0.001 0.000 0.259 324 M C 2.571 178.843 176.300 -0.046 0.000 1.069 324 M CA 1.727 57.118 55.300 0.152 0.000 1.110 324 M CB -0.670 31.989 32.600 0.099 0.000 1.328 324 M HN 0.414 nan 8.290 nan 0.000 0.405 325 A N 0.198 123.135 122.820 0.195 0.000 1.883 325 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 325 A C 2.234 179.881 177.584 0.104 0.000 1.186 325 A CA 1.855 54.021 52.037 0.214 0.000 0.624 325 A CB -0.719 18.480 19.000 0.332 0.000 0.822 325 A HN 0.333 nan 8.150 nan 0.000 0.444 326 K N -0.231 120.245 120.400 0.128 0.000 2.009 326 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 326 K C 2.171 178.857 176.600 0.144 0.000 1.049 326 K CA 2.037 58.405 56.287 0.134 0.000 0.929 326 K CB -0.585 32.008 32.500 0.155 0.000 0.714 326 K HN 0.895 nan 8.250 nan 0.000 0.440 327 W N -0.743 120.615 121.300 0.097 0.000 2.409 327 W HA -0.176 4.483 4.660 -0.001 0.000 0.299 327 W C 1.822 178.386 176.519 0.074 0.000 1.203 327 W CA 0.330 57.713 57.345 0.064 0.000 1.298 327 W CB -1.407 28.087 29.460 0.057 0.000 1.127 327 W HN 0.184 nan 8.180 nan 0.000 0.528 328 W N 2.009 122.643 121.300 -1.110 0.000 2.381 328 W HA -0.076 4.584 4.660 -0.000 0.000 0.301 328 W C 2.460 178.683 176.519 -0.493 0.000 1.205 328 W CA 2.602 59.215 57.345 -1.220 0.000 1.285 328 W CB -0.615 28.041 29.460 -1.340 0.000 1.133 328 W HN -0.240 nan 8.180 nan 0.000 0.521 329 I N 0.299 120.826 120.570 -0.071 0.000 2.252 329 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 329 I C 2.648 178.673 176.117 -0.152 0.000 1.102 329 I CA 1.835 63.103 61.300 -0.053 0.000 1.385 329 I CB -1.039 37.022 38.000 0.102 0.000 1.064 329 I HN 0.061 nan 8.210 nan 0.000 0.414 330 T N -1.568 112.929 114.554 -0.095 0.000 2.746 330 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 330 T C 1.766 176.381 174.700 -0.142 0.000 1.039 330 T CA 0.987 63.037 62.100 -0.084 0.000 1.142 330 T CB -0.318 68.531 68.868 -0.031 0.000 0.866 330 T HN 0.204 nan 8.240 nan 0.000 0.444 331 E N 0.917 121.014 120.200 -0.171 0.000 2.077 331 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 331 E C 2.135 178.539 176.600 -0.327 0.000 0.989 331 E CA 0.954 57.237 56.400 -0.196 0.000 0.800 331 E CB -0.500 29.133 29.700 -0.111 0.000 0.746 331 E HN 0.561 nan 8.360 nan 0.000 0.452 332 M N 0.184 119.450 119.600 -0.556 0.000 2.117 332 M HA -0.144 4.335 4.480 -0.001 0.000 0.262 332 M C 2.119 178.252 176.300 -0.279 0.000 1.065 332 M CA 1.674 56.628 55.300 -0.577 0.000 1.114 332 M CB -0.062 31.994 32.600 -0.907 0.000 1.361 332 M HN 0.081 nan 8.290 nan 0.000 0.408 333 A N 0.218 122.915 122.820 -0.205 0.000 1.930 333 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 333 A C 1.990 179.517 177.584 -0.096 0.000 1.175 333 A CA 1.653 53.628 52.037 -0.105 0.000 0.627 333 A CB -0.464 18.493 19.000 -0.070 0.000 0.815 333 A HN 0.523 nan 8.150 nan 0.000 0.443 334 K N -0.460 119.862 120.400 -0.129 0.000 2.057 334 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 334 K C 2.306 178.854 176.600 -0.086 0.000 1.049 334 K CA 1.481 57.690 56.287 -0.131 0.000 0.931 334 K CB -0.167 32.249 32.500 -0.139 0.000 0.714 334 K HN 0.392 nan 8.250 nan 0.000 0.440 335 R N 0.355 120.802 120.500 -0.089 0.000 2.075 335 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 335 R C 2.310 178.614 176.300 0.006 0.000 1.126 335 R CA 1.127 57.200 56.100 -0.045 0.000 0.963 335 R CB -0.488 29.763 30.300 -0.082 0.000 0.858 335 R HN 0.009 nan 8.270 nan 0.000 0.435 336 V N 1.373 121.286 119.914 -0.002 0.000 2.282 336 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 336 V C 2.522 178.675 176.094 0.097 0.000 1.057 336 V CA 2.125 64.463 62.300 0.064 0.000 1.032 336 V CB -0.799 31.063 31.823 0.066 0.000 0.645 336 V HN 0.425 nan 8.190 nan 0.000 0.447 337 A N -0.210 122.653 122.820 0.072 0.000 1.902 337 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 337 A C 2.425 180.171 177.584 0.271 0.000 1.181 337 A CA 2.227 54.347 52.037 0.139 0.000 0.623 337 A CB -0.817 18.195 19.000 0.019 0.000 0.818 337 A HN 0.602 nan 8.150 nan 0.000 0.443 338 A N -0.548 122.402 122.820 0.216 0.000 1.902 338 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 338 A C 1.982 179.661 177.584 0.158 0.000 1.181 338 A CA 1.652 53.841 52.037 0.255 0.000 0.623 338 A CB -0.433 18.665 19.000 0.164 0.000 0.818 338 A HN 0.483 nan 8.150 nan 0.000 0.443 339 E N -0.052 120.224 120.200 0.127 0.000 2.051 339 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 339 E C 2.414 179.094 176.600 0.134 0.000 0.991 339 E CA 1.228 57.698 56.400 0.117 0.000 0.799 339 E CB -0.573 29.198 29.700 0.118 0.000 0.748 339 E HN 0.563 nan 8.360 nan 0.000 0.449 340 A N 1.656 124.570 122.820 0.157 0.000 1.865 340 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 340 A C 2.262 179.957 177.584 0.184 0.000 1.191 340 A CA 1.939 54.091 52.037 0.192 0.000 0.623 340 A CB -0.653 18.445 19.000 0.162 0.000 0.826 340 A HN 0.271 nan 8.150 nan 0.000 0.444 341 M N -1.238 118.404 119.600 0.070 0.000 2.065 341 M HA -0.270 4.210 4.480 -0.001 0.000 0.259 341 M C 2.401 178.704 176.300 0.005 0.000 1.069 341 M CA 2.584 57.848 55.300 -0.059 0.000 1.110 341 M CB -0.229 32.226 32.600 -0.242 0.000 1.328 341 M HN 0.502 nan 8.290 nan 0.000 0.405 342 Q N 0.582 120.400 119.800 0.031 0.000 2.096 342 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 342 Q C 1.717 177.755 176.000 0.062 0.000 0.982 342 Q CA 1.888 57.708 55.803 0.027 0.000 0.850 342 Q CB -0.554 28.203 28.738 0.032 0.000 0.901 342 Q HN 0.688 nan 8.270 nan 0.000 0.422 343 L N -0.606 120.679 121.223 0.104 0.000 2.465 343 L HA -0.115 4.224 4.340 -0.001 0.000 0.224 343 L C 1.377 178.297 176.870 0.083 0.000 1.145 343 L CA 0.681 55.583 54.840 0.102 0.000 0.834 343 L CB -0.226 41.892 42.059 0.100 0.000 0.944 343 L HN 0.326 nan 8.230 nan 0.000 0.451 344 H N -0.448 118.583 119.070 -0.065 0.000 2.551 344 H HA 0.170 4.726 4.556 -0.001 0.000 0.266 344 H C 1.497 176.774 175.328 -0.085 0.000 0.977 344 H CA 0.354 56.230 56.048 -0.288 0.000 1.163 344 H CB -0.050 29.424 29.762 -0.480 0.000 1.381 344 H HN 0.338 nan 8.280 nan 0.000 0.581 345 G N -0.039 108.811 108.800 0.083 0.000 2.566 345 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.280 345 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.280 345 G C 1.656 176.519 174.900 -0.062 0.000 1.225 345 G CA 0.135 45.261 45.100 0.043 0.000 0.966 345 G HN 0.531 nan 8.290 nan 0.000 0.560 346 G N -1.342 107.356 108.800 -0.170 0.000 2.450 346 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.220 346 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.220 346 G C 1.520 176.182 174.900 -0.397 0.000 1.130 346 G CA 1.961 46.871 45.100 -0.318 0.000 0.760 346 G HN 0.708 nan 8.290 nan 0.000 0.557 347 Y N 0.884 121.033 120.300 -0.251 0.000 2.333 347 Y HA 0.023 4.573 4.550 -0.000 0.000 0.290 347 Y C 2.915 178.494 175.900 -0.535 0.000 1.144 347 Y CA 0.547 58.302 58.100 -0.576 0.000 1.228 347 Y CB -0.565 37.268 38.460 -1.044 0.000 0.985 347 Y HN 0.195 nan 8.280 nan 0.000 0.542 348 G N -1.809 106.860 108.800 -0.218 0.000 2.509 348 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 348 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 348 G C 1.140 175.960 174.900 -0.133 0.000 1.124 348 G CA 0.416 45.376 45.100 -0.234 0.000 0.776 348 G HN 0.462 nan 8.290 nan 0.000 0.547 349 Y N 0.303 120.463 120.300 -0.233 0.000 2.457 349 Y HA 0.435 4.985 4.550 -0.000 0.000 0.263 349 Y C 0.918 176.747 175.900 -0.118 0.000 1.164 349 Y CA -0.518 57.467 58.100 -0.192 0.000 1.274 349 Y CB 0.357 38.707 38.460 -0.185 0.000 1.097 349 Y HN -0.045 nan 8.280 nan 0.000 0.523 350 M N 1.005 120.568 119.600 -0.062 0.000 2.157 350 M HA 0.158 4.637 4.480 -0.001 0.000 0.354 350 M C 1.012 177.335 176.300 0.037 0.000 1.170 350 M CA -0.137 55.160 55.300 -0.004 0.000 1.060 350 M CB 1.256 33.915 32.600 0.098 0.000 1.615 350 M HN 0.157 nan 8.290 nan 0.000 0.460 351 E N 1.682 121.881 120.200 -0.001 0.000 2.338 351 E HA -0.139 4.211 4.350 -0.001 0.000 0.197 351 E C 1.056 177.694 176.600 0.062 0.000 1.007 351 E CA 0.946 57.355 56.400 0.014 0.000 0.849 351 E CB 0.178 29.876 29.700 -0.003 0.000 0.774 351 E HN 0.683 nan 8.360 nan 0.000 0.506 352 E N -0.409 119.855 120.200 0.107 0.000 2.268 352 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 352 E C -0.183 176.435 176.600 0.030 0.000 0.995 352 E CA 0.441 56.888 56.400 0.078 0.000 0.836 352 E CB 0.051 29.809 29.700 0.097 0.000 0.763 352 E HN 0.187 nan 8.360 nan 0.000 0.491 353 Y N 0.889 121.192 120.300 0.005 0.000 2.313 353 Y HA 0.046 4.595 4.550 -0.000 0.000 0.332 353 Y C 1.353 177.222 175.900 -0.051 0.000 1.071 353 Y CA -0.442 57.648 58.100 -0.017 0.000 1.169 353 Y CB 1.012 39.451 38.460 -0.034 0.000 1.192 353 Y HN -0.092 nan 8.280 nan 0.000 0.487 354 E N 2.215 122.444 120.200 0.048 0.000 2.160 354 E HA -0.243 4.107 4.350 -0.001 0.000 0.195 354 E C 1.857 178.459 176.600 0.003 0.000 0.991 354 E CA 1.314 57.726 56.400 0.019 0.000 0.810 354 E CB 0.054 29.758 29.700 0.007 0.000 0.742 354 E HN 0.788 nan 8.360 nan 0.000 0.466 355 I N 1.031 121.571 120.570 -0.049 0.000 2.335 355 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 355 I C 2.071 178.155 176.117 -0.056 0.000 1.129 355 I CA 1.473 62.700 61.300 -0.121 0.000 1.402 355 I CB -0.493 37.245 38.000 -0.436 0.000 1.069 355 I HN 0.178 nan 8.210 nan 0.000 0.424 356 A N 0.343 123.130 122.820 -0.056 0.000 1.883 356 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 356 A C 2.608 180.210 177.584 0.029 0.000 1.186 356 A CA 2.036 54.047 52.037 -0.044 0.000 0.624 356 A CB -0.755 18.202 19.000 -0.072 0.000 0.822 356 A HN 0.481 nan 8.150 nan 0.000 0.444 357 R N -0.839 119.676 120.500 0.025 0.000 2.075 357 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 357 R C 2.338 178.663 176.300 0.041 0.000 1.126 357 R CA 1.192 57.310 56.100 0.029 0.000 0.963 357 R CB -0.243 30.091 30.300 0.056 0.000 0.858 357 R HN 0.393 nan 8.270 nan 0.000 0.435 358 R N -0.244 120.283 120.500 0.046 0.000 2.091 358 R HA -0.212 4.128 4.340 -0.001 0.000 0.238 358 R C 2.145 178.479 176.300 0.058 0.000 1.136 358 R CA 1.612 57.738 56.100 0.043 0.000 0.959 358 R CB -1.060 29.263 30.300 0.038 0.000 0.856 358 R HN 0.416 nan 8.270 nan 0.000 0.437 359 Y N 1.800 122.077 120.300 -0.039 0.000 2.145 359 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 359 Y C 2.420 178.297 175.900 -0.038 0.000 1.145 359 Y CA 1.609 59.689 58.100 -0.034 0.000 1.148 359 Y CB -0.059 38.380 38.460 -0.034 0.000 0.981 359 Y HN -0.089 nan 8.280 nan 0.000 0.507 360 R N -0.060 120.513 120.500 0.122 0.000 2.148 360 R HA -0.130 4.209 4.340 -0.001 0.000 0.227 360 R C 1.437 177.687 176.300 -0.084 0.000 1.103 360 R CA 1.374 57.476 56.100 0.005 0.000 0.983 360 R CB -0.194 30.101 30.300 -0.008 0.000 0.874 360 R HN 0.406 nan 8.270 nan 0.000 0.451 361 D N 0.417 120.781 120.400 -0.060 0.000 2.194 361 D HA -0.085 4.555 4.640 -0.001 0.000 0.204 361 D C 1.627 177.889 176.300 -0.063 0.000 0.964 361 D CA 0.596 54.573 54.000 -0.038 0.000 0.846 361 D CB 0.001 40.811 40.800 0.017 0.000 0.962 361 D HN 0.053 nan 8.370 nan 0.000 0.490 362 I N 1.403 121.908 120.570 -0.108 0.000 2.315 362 I HA -0.099 4.071 4.170 -0.001 0.000 0.248 362 I C -1.150 174.859 176.117 -0.180 0.000 1.117 362 I CA 0.909 62.134 61.300 -0.125 0.000 1.404 362 I CB -0.854 37.072 38.000 -0.124 0.000 1.071 362 I HN -0.065 nan 8.210 nan 0.000 0.419 363 P HA -0.091 nan 4.420 nan 0.000 0.223 363 P C 2.030 179.187 177.300 -0.237 0.000 1.151 363 P CA 0.937 63.905 63.100 -0.220 0.000 0.787 363 P CB -0.180 31.384 31.700 -0.226 0.000 0.788 364 V N 1.229 120.979 119.914 -0.272 0.000 2.759 364 V HA -0.163 3.956 4.120 -0.001 0.000 0.256 364 V C 2.467 178.090 176.094 -0.785 0.000 1.080 364 V CA 2.291 64.343 62.300 -0.413 0.000 1.101 364 V CB -1.296 30.348 31.823 -0.299 0.000 0.698 364 V HN 0.255 nan 8.190 nan 0.000 0.477 365 S N 0.587 115.915 115.700 -0.620 0.000 2.442 365 S HA -0.053 4.417 4.470 -0.001 0.000 0.236 365 S C 1.908 176.306 174.600 -0.337 0.000 1.007 365 S CA 1.192 59.046 58.200 -0.578 0.000 0.965 365 S CB -0.491 62.599 63.200 -0.184 0.000 0.773 365 S HN 0.802 nan 8.310 nan 0.000 0.504 366 A N 0.541 123.208 122.820 -0.255 0.000 2.208 366 A HA 0.419 4.739 4.320 -0.001 0.000 0.209 366 A C 1.881 179.394 177.584 -0.118 0.000 1.161 366 A CA 0.485 52.449 52.037 -0.121 0.000 0.782 366 A CB -0.426 18.520 19.000 -0.090 0.000 0.816 366 A HN 0.622 nan 8.150 nan 0.000 0.477 367 I N -1.600 118.837 120.570 -0.221 0.000 3.136 367 I HA 0.126 4.295 4.170 -0.001 0.000 0.262 367 I C 0.922 177.003 176.117 -0.060 0.000 1.132 367 I CA -0.208 61.000 61.300 -0.153 0.000 1.450 367 I CB -0.217 37.664 38.000 -0.199 0.000 1.315 367 I HN 0.460 nan 8.210 nan 0.000 0.460 368 Y N 1.095 121.375 120.300 -0.033 0.000 2.295 368 Y HA 0.626 5.175 4.550 -0.000 0.000 0.331 368 Y C 0.956 176.868 175.900 0.020 0.000 1.311 368 Y CA -1.946 56.147 58.100 -0.013 0.000 1.430 368 Y CB -0.251 38.200 38.460 -0.015 0.000 1.339 368 Y HN 0.174 nan 8.280 nan 0.000 0.552 369 A N -0.319 122.682 122.820 0.300 0.000 2.847 369 A HA 0.191 4.511 4.320 -0.001 0.000 0.263 369 A C 0.890 178.552 177.584 0.130 0.000 1.391 369 A CA 1.449 53.593 52.037 0.178 0.000 0.866 369 A CB -2.283 16.833 19.000 0.192 0.000 1.057 369 A HN 2.929 nan 8.150 nan 0.000 0.673 370 G N -2.030 106.840 108.800 0.117 0.000 3.225 370 G HA2 0.489 4.448 3.960 -0.001 0.000 0.686 370 G HA3 0.489 4.448 3.960 -0.001 0.000 0.686 370 G C 0.208 175.151 174.900 0.071 0.000 1.105 370 G CA 0.315 45.463 45.100 0.080 0.000 0.831 370 G HN 2.604 nan 8.290 nan 0.000 0.578 371 T N 0.571 115.151 114.554 0.043 0.000 2.855 371 T HA 0.246 4.595 4.350 -0.001 0.000 0.314 371 T C 1.518 176.236 174.700 0.030 0.000 1.077 371 T CA 0.455 62.566 62.100 0.019 0.000 1.095 371 T CB 0.851 69.718 68.868 -0.002 0.000 0.987 371 T HN 0.457 nan 8.240 nan 0.000 0.546 372 N N 0.939 119.656 118.700 0.028 0.000 2.289 372 N HA -0.060 4.680 4.740 -0.001 0.000 0.184 372 N C 1.687 177.152 175.510 -0.074 0.000 1.016 372 N CA 0.937 54.019 53.050 0.052 0.000 0.872 372 N CB -0.413 38.142 38.487 0.113 0.000 0.973 372 N HN 0.709 nan 8.380 nan 0.000 0.433 373 E N 0.054 120.209 120.200 -0.076 0.000 2.106 373 E HA -0.019 4.330 4.350 -0.001 0.000 0.192 373 E C 1.792 178.347 176.600 -0.075 0.000 0.984 373 E CA 0.798 57.137 56.400 -0.103 0.000 0.806 373 E CB -0.128 29.531 29.700 -0.069 0.000 0.750 373 E HN 0.250 nan 8.360 nan 0.000 0.458 374 M N -0.350 119.233 119.600 -0.029 0.000 2.175 374 M HA -0.045 4.435 4.480 -0.001 0.000 0.264 374 M C 1.875 178.176 176.300 0.001 0.000 1.063 374 M CA 1.150 56.447 55.300 -0.006 0.000 1.119 374 M CB -0.566 32.045 32.600 0.019 0.000 1.377 374 M HN 0.197 nan 8.290 nan 0.000 0.415 375 M N 0.256 119.867 119.600 0.017 0.000 2.117 375 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 375 M C 1.969 178.264 176.300 -0.008 0.000 1.065 375 M CA 1.636 56.976 55.300 0.067 0.000 1.114 375 M CB -1.318 31.404 32.600 0.203 0.000 1.361 375 M HN 0.245 nan 8.290 nan 0.000 0.408 376 K N -0.665 119.634 120.400 -0.169 0.000 2.148 376 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 376 K C 2.037 178.576 176.600 -0.102 0.000 1.050 376 K CA 1.544 57.693 56.287 -0.231 0.000 0.942 376 K CB -0.294 31.967 32.500 -0.399 0.000 0.724 376 K HN 0.314 nan 8.250 nan 0.000 0.446 377 T N 1.780 116.292 114.554 -0.071 0.000 2.708 377 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 377 T C 1.902 176.596 174.700 -0.009 0.000 1.037 377 T CA 1.183 63.262 62.100 -0.035 0.000 1.146 377 T CB -0.186 68.668 68.868 -0.023 0.000 0.865 377 T HN 0.129 nan 8.240 nan 0.000 0.435 378 I N 0.436 121.010 120.570 0.007 0.000 2.226 378 I HA -0.135 4.035 4.170 -0.001 0.000 0.245 378 I C 2.215 178.352 176.117 0.034 0.000 1.100 378 I CA 1.262 62.577 61.300 0.025 0.000 1.374 378 I CB -0.385 37.638 38.000 0.039 0.000 1.057 378 I HN 0.214 nan 8.210 nan 0.000 0.413 379 I N 0.710 121.306 120.570 0.042 0.000 2.179 379 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 379 I C 2.793 178.930 176.117 0.033 0.000 1.088 379 I CA 1.457 62.792 61.300 0.058 0.000 1.357 379 I CB -0.519 37.536 38.000 0.092 0.000 1.051 379 I HN 0.183 nan 8.210 nan 0.000 0.409 380 A N 0.595 123.421 122.820 0.009 0.000 1.908 380 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 380 A C 2.450 180.040 177.584 0.009 0.000 1.181 380 A CA 1.827 53.865 52.037 0.003 0.000 0.627 380 A CB -0.686 18.305 19.000 -0.015 0.000 0.818 380 A HN 0.359 nan 8.150 nan 0.000 0.445 381 R N -0.738 119.769 120.500 0.011 0.000 2.081 381 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 381 R C 2.103 178.414 176.300 0.019 0.000 1.131 381 R CA 1.637 57.746 56.100 0.014 0.000 0.960 381 R CB -0.219 30.090 30.300 0.016 0.000 0.856 381 R HN 0.541 nan 8.270 nan 0.000 0.436 382 Q N 0.245 120.060 119.800 0.025 0.000 2.297 382 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 382 Q C 2.035 178.050 176.000 0.026 0.000 0.962 382 Q CA 0.814 56.634 55.803 0.028 0.000 0.879 382 Q CB 0.103 28.863 28.738 0.037 0.000 0.947 382 Q HN 0.442 nan 8.270 nan 0.000 0.462 383 L N 0.644 121.882 121.223 0.025 0.000 2.478 383 L HA -0.044 4.295 4.340 -0.001 0.000 0.223 383 L C -0.104 176.776 176.870 0.016 0.000 1.140 383 L CA 0.032 54.886 54.840 0.022 0.000 0.842 383 L CB -0.168 41.904 42.059 0.021 0.000 0.953 383 L HN 0.185 nan 8.230 nan 0.000 0.452 384 D N 0.639 121.048 120.400 0.015 0.000 4.201 384 D HA -0.183 4.456 4.640 -0.001 0.000 0.238 384 D C -0.838 175.467 176.300 0.009 0.000 1.070 384 D CA 0.604 54.611 54.000 0.012 0.000 1.208 384 D CB -0.636 40.171 40.800 0.012 0.000 0.825 384 D HN 0.073 nan 8.370 nan 0.000 0.404 385 L N 0.000 121.227 121.223 0.007 0.000 2.949 385 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 385 L CA 0.000 54.843 54.840 0.005 0.000 0.813 385 L CB 0.000 42.061 42.059 0.003 0.000 0.961 385 L HN 0.000 nan 8.230 nan 0.000 0.502