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 1tno_1_D DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.921 176.870 0.085 0.000 1.165 18 L CA 0.000 54.874 54.840 0.057 0.000 0.813 18 L CB 0.000 42.087 42.059 0.047 0.000 0.961 19 D N -0.447 120.003 120.400 0.083 0.000 2.217 19 D HA 0.325 4.965 4.640 -0.001 0.000 0.248 19 D C -0.463 175.951 176.300 0.190 0.000 1.008 19 D CA -0.316 53.756 54.000 0.120 0.000 0.914 19 D CB 1.521 42.365 40.800 0.073 0.000 1.182 19 D HN 0.203 nan 8.370 nan 0.000 0.451 20 F N 1.300 121.290 119.950 0.067 0.000 2.404 20 F HA 0.212 4.738 4.527 -0.001 0.000 0.359 20 F C -0.295 175.546 175.800 0.068 0.000 1.134 20 F CA -1.176 56.894 58.000 0.117 0.000 1.160 20 F CB 0.281 39.363 39.000 0.137 0.000 1.186 20 F HN 0.123 nan 8.300 nan 0.000 0.526 21 L N 7.818 128.808 121.223 -0.389 0.000 2.416 21 L HA 0.151 4.491 4.340 -0.001 0.000 0.243 21 L C 1.913 178.308 176.870 -0.792 0.000 1.373 21 L CA 0.490 55.010 54.840 -0.534 0.000 1.227 21 L CB -1.204 40.538 42.059 -0.530 0.000 1.428 21 L HN 0.681 nan 8.230 nan 0.000 0.425 22 R N 0.415 120.479 120.500 -0.728 0.000 2.133 22 R HA -0.224 4.115 4.340 -0.001 0.000 0.245 22 R C 1.304 177.442 176.300 -0.269 0.000 1.137 22 R CA 2.229 58.029 56.100 -0.499 0.000 0.947 22 R CB 0.132 30.347 30.300 -0.142 0.000 0.865 22 R HN 0.474 nan 8.270 nan 0.000 0.437 23 D N -0.381 119.891 120.400 -0.213 0.000 2.149 23 D HA -0.184 4.456 4.640 -0.001 0.000 0.198 23 D C 1.986 178.172 176.300 -0.189 0.000 0.990 23 D CA 1.181 55.094 54.000 -0.145 0.000 0.839 23 D CB -0.244 40.488 40.800 -0.114 0.000 0.948 23 D HN 0.289 nan 8.370 nan 0.000 0.460 24 R N -0.247 120.057 120.500 -0.327 0.000 2.120 24 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 24 R C 2.135 178.223 176.300 -0.354 0.000 1.123 24 R CA 1.074 56.958 56.100 -0.360 0.000 0.975 24 R CB 0.013 30.019 30.300 -0.489 0.000 0.866 24 R HN 0.289 nan 8.270 nan 0.000 0.446 25 H N -0.861 118.045 119.070 -0.272 0.000 2.428 25 H HA -0.022 4.534 4.556 -0.001 0.000 0.296 25 H C 2.092 177.303 175.328 -0.195 0.000 1.062 25 H CA 1.389 57.243 56.048 -0.324 0.000 1.350 25 H CB -0.049 29.512 29.762 -0.335 0.000 1.403 25 H HN 0.066 nan 8.280 nan 0.000 0.533 26 V N 0.932 120.870 119.914 0.039 0.000 2.295 26 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 26 V C 2.626 178.774 176.094 0.090 0.000 1.049 26 V CA 1.609 63.984 62.300 0.125 0.000 1.024 26 V CB -0.404 31.465 31.823 0.077 0.000 0.648 26 V HN 0.244 nan 8.190 nan 0.000 0.447 27 R N -1.021 119.487 120.500 0.014 0.000 2.091 27 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 27 R C 2.221 178.527 176.300 0.009 0.000 1.136 27 R CA 2.032 58.130 56.100 -0.004 0.000 0.959 27 R CB -0.457 29.817 30.300 -0.043 0.000 0.856 27 R HN 0.545 nan 8.270 nan 0.000 0.437 28 F N 0.267 120.125 119.950 -0.154 0.000 2.069 28 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 28 F C 1.671 177.416 175.800 -0.092 0.000 1.113 28 F CA 1.641 59.530 58.000 -0.184 0.000 1.214 28 F CB -0.322 38.492 39.000 -0.310 0.000 0.978 28 F HN -0.045 nan 8.300 nan 0.000 0.474 29 F N 0.378 120.467 119.950 0.232 0.000 2.171 29 F HA -0.235 4.291 4.527 -0.001 0.000 0.300 29 F C 2.517 178.282 175.800 -0.058 0.000 1.090 29 F CA 1.048 59.105 58.000 0.095 0.000 1.293 29 F CB -0.518 38.557 39.000 0.127 0.000 1.013 29 F HN 0.058 nan 8.300 nan 0.000 0.486 30 Q N 0.138 120.013 119.800 0.124 0.000 2.084 30 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 30 Q C 2.227 178.183 176.000 -0.073 0.000 0.978 30 Q CA 1.161 56.972 55.803 0.013 0.000 0.844 30 Q CB -0.267 28.471 28.738 -0.000 0.000 0.898 30 Q HN 0.432 nan 8.270 nan 0.000 0.426 31 R N -0.064 120.357 120.500 -0.131 0.000 2.120 31 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 31 R C 2.392 178.547 176.300 -0.243 0.000 1.123 31 R CA 1.159 57.138 56.100 -0.201 0.000 0.975 31 R CB -0.420 29.722 30.300 -0.264 0.000 0.866 31 R HN 0.317 nan 8.270 nan 0.000 0.446 32 C N 0.638 119.780 119.300 -0.263 0.000 2.425 32 C HA -0.041 4.418 4.460 -0.001 0.000 0.277 32 C C 2.287 177.173 174.990 -0.173 0.000 1.280 32 C CA 0.337 59.215 59.018 -0.232 0.000 1.744 32 C CB -0.698 26.971 27.740 -0.118 0.000 1.989 32 C HN 0.366 nan 8.230 nan 0.000 0.491 33 L N 0.778 121.916 121.223 -0.142 0.000 2.551 33 L HA -0.021 4.318 4.340 -0.001 0.000 0.228 33 L C 2.156 178.905 176.870 -0.202 0.000 1.153 33 L CA 1.463 56.197 54.840 -0.176 0.000 0.851 33 L CB -1.454 40.517 42.059 -0.146 0.000 0.959 33 L HN 0.576 nan 8.230 nan 0.000 0.451 34 Q N -1.332 118.362 119.800 -0.177 0.000 1.957 34 Q HA 0.199 4.538 4.340 -0.001 0.000 0.251 34 Q C -0.186 175.717 176.000 -0.162 0.000 0.973 34 Q CA 0.356 56.061 55.803 -0.164 0.000 0.862 34 Q CB 0.378 29.035 28.738 -0.135 0.000 0.962 34 Q HN 0.112 nan 8.270 nan 0.000 0.473 35 V N 1.403 121.227 119.914 -0.151 0.000 2.760 35 V HA 0.398 4.517 4.120 -0.001 0.000 0.309 35 V C -0.938 175.065 176.094 -0.152 0.000 1.077 35 V CA -0.597 61.626 62.300 -0.129 0.000 0.910 35 V CB 2.074 33.841 31.823 -0.094 0.000 1.008 35 V HN 0.249 nan 8.190 nan 0.000 0.424 36 L N 4.421 125.563 121.223 -0.136 0.000 2.330 36 L HA 0.655 4.995 4.340 -0.001 0.000 0.271 36 L C -2.405 174.450 176.870 -0.024 0.000 1.013 36 L CA -1.850 52.882 54.840 -0.179 0.000 0.816 36 L CB 1.884 43.800 42.059 -0.237 0.000 1.287 36 L HN 0.430 nan 8.230 nan 0.000 0.435 37 P HA 0.077 nan 4.420 nan 0.000 0.275 37 P C 0.322 177.772 177.300 0.250 0.000 1.228 37 P CA -0.440 62.771 63.100 0.184 0.000 0.786 37 P CB 0.718 32.574 31.700 0.261 0.000 0.927 38 E N 2.094 122.374 120.200 0.132 0.000 2.333 38 E HA -0.253 4.097 4.350 -0.001 0.000 0.200 38 E C 1.307 177.955 176.600 0.080 0.000 1.010 38 E CA 0.653 57.112 56.400 0.099 0.000 0.841 38 E CB 0.139 29.873 29.700 0.057 0.000 0.757 38 E HN 0.342 nan 8.360 nan 0.000 0.508 39 R N -0.600 119.936 120.500 0.060 0.000 2.316 39 R HA -0.120 4.220 4.340 -0.001 0.000 0.202 39 R C 0.440 176.553 176.300 -0.312 0.000 1.029 39 R CA 0.792 56.814 56.100 -0.130 0.000 1.018 39 R CB -0.262 29.909 30.300 -0.216 0.000 0.888 39 R HN 0.263 nan 8.270 nan 0.000 0.471 40 Y N 1.400 121.719 120.300 0.032 0.000 2.555 40 Y HA 0.138 4.688 4.550 -0.001 0.000 0.259 40 Y C 2.075 177.994 175.900 0.033 0.000 1.179 40 Y CA -0.034 58.090 58.100 0.040 0.000 1.230 40 Y CB 0.630 39.112 38.460 0.037 0.000 1.146 40 Y HN 0.162 nan 8.280 nan 0.000 0.526 41 S N -0.653 115.110 115.700 0.104 0.000 2.440 41 S HA -0.219 4.250 4.470 -0.001 0.000 0.238 41 S C 1.907 176.533 174.600 0.044 0.000 1.010 41 S CA 1.414 59.656 58.200 0.070 0.000 0.972 41 S CB -0.717 62.510 63.200 0.044 0.000 0.774 41 S HN 0.457 nan 8.310 nan 0.000 0.501 42 S N 0.835 116.557 115.700 0.038 0.000 2.607 42 S HA 0.264 4.733 4.470 -0.001 0.000 0.224 42 S C 1.199 175.821 174.600 0.037 0.000 0.969 42 S CA 0.118 58.333 58.200 0.025 0.000 0.927 42 S CB -0.566 62.648 63.200 0.022 0.000 0.772 42 S HN 0.583 nan 8.310 nan 0.000 0.533 43 L N 0.349 121.612 121.223 0.067 0.000 2.766 43 L HA 0.362 4.701 4.340 -0.001 0.000 0.242 43 L C 2.196 179.086 176.870 0.033 0.000 1.136 43 L CA 0.058 54.941 54.840 0.072 0.000 0.933 43 L CB -0.002 42.143 42.059 0.143 0.000 1.241 43 L HN 0.192 nan 8.230 nan 0.000 0.522 44 E N 1.376 121.581 120.200 0.008 0.000 2.086 44 E HA -0.261 4.088 4.350 -0.001 0.000 0.200 44 E C 1.998 178.547 176.600 -0.084 0.000 1.012 44 E CA 2.384 58.778 56.400 -0.011 0.000 0.812 44 E CB -0.126 29.555 29.700 -0.031 0.000 0.743 44 E HN 0.404 nan 8.360 nan 0.000 0.453 45 T N -2.368 112.051 114.554 -0.224 0.000 3.160 45 T HA 0.030 4.379 4.350 -0.001 0.000 0.257 45 T C 0.883 175.480 174.700 -0.171 0.000 1.147 45 T CA 0.635 62.536 62.100 -0.332 0.000 1.064 45 T CB -0.288 68.289 68.868 -0.486 0.000 0.949 45 T HN 0.126 nan 8.240 nan 0.000 0.526 46 S N -0.610 115.035 115.700 -0.092 0.000 2.977 46 S HA 0.408 4.877 4.470 -0.001 0.000 0.250 46 S C 1.079 175.669 174.600 -0.017 0.000 1.005 46 S CA -0.943 57.208 58.200 -0.081 0.000 1.081 46 S CB 0.164 63.317 63.200 -0.079 0.000 1.018 46 S HN 0.313 nan 8.310 nan 0.000 0.539 47 R N 0.393 120.922 120.500 0.048 0.000 2.120 47 R HA 0.046 4.386 4.340 -0.001 0.000 0.234 47 R C 1.930 178.320 176.300 0.151 0.000 1.123 47 R CA 1.071 57.242 56.100 0.118 0.000 0.975 47 R CB -0.410 30.020 30.300 0.217 0.000 0.866 47 R HN 0.377 nan 8.270 nan 0.000 0.446 48 L N 0.927 122.222 121.223 0.121 0.000 2.131 48 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 48 L C 2.267 179.094 176.870 -0.071 0.000 1.092 48 L CA 2.241 57.128 54.840 0.078 0.000 0.759 48 L CB -0.776 41.241 42.059 -0.070 0.000 0.903 48 L HN 0.272 nan 8.230 nan 0.000 0.435 49 T N -3.684 110.766 114.554 -0.173 0.000 2.985 49 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 49 T C 1.920 176.288 174.700 -0.554 0.000 1.076 49 T CA 0.804 62.672 62.100 -0.385 0.000 1.135 49 T CB -0.382 68.252 68.868 -0.391 0.000 0.890 49 T HN 0.187 nan 8.240 nan 0.000 0.480 50 I N 2.272 122.689 120.570 -0.255 0.000 2.353 50 I HA 0.063 4.233 4.170 -0.001 0.000 0.248 50 I C 3.099 179.148 176.117 -0.114 0.000 1.119 50 I CA 1.022 62.250 61.300 -0.120 0.000 1.417 50 I CB -1.745 36.269 38.000 0.022 0.000 1.078 50 I HN 0.384 nan 8.210 nan 0.000 0.421 51 A N 0.824 123.594 122.820 -0.083 0.000 1.902 51 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 51 A C 2.300 179.786 177.584 -0.163 0.000 1.181 51 A CA 1.439 53.429 52.037 -0.077 0.000 0.623 51 A CB -1.088 17.957 19.000 0.075 0.000 0.818 51 A HN 0.390 nan 8.150 nan 0.000 0.443 52 F N -0.037 119.696 119.950 -0.362 0.000 2.095 52 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 52 F C 1.981 177.450 175.800 -0.553 0.000 1.104 52 F CA 1.677 59.391 58.000 -0.476 0.000 1.232 52 F CB -0.517 38.122 39.000 -0.602 0.000 0.987 52 F HN 0.264 nan 8.300 nan 0.000 0.475 53 F N 0.269 119.812 119.950 -0.678 0.000 2.126 53 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 53 F C 2.633 177.858 175.800 -0.958 0.000 1.096 53 F CA 0.626 58.039 58.000 -0.978 0.000 1.255 53 F CB -0.888 37.888 39.000 -0.374 0.000 0.997 53 F HN 0.144 nan 8.300 nan 0.000 0.479 54 A N 0.395 122.951 122.820 -0.441 0.000 1.872 54 A HA -0.088 4.231 4.320 -0.001 0.000 0.214 54 A C 2.141 179.350 177.584 -0.625 0.000 1.187 54 A CA 1.125 52.823 52.037 -0.564 0.000 0.614 54 A CB -0.935 17.981 19.000 -0.140 0.000 0.826 54 A HN 0.346 nan 8.150 nan 0.000 0.442 55 L N -1.028 119.912 121.223 -0.471 0.000 2.027 55 L HA -0.115 4.224 4.340 -0.001 0.000 0.206 55 L C 2.871 179.474 176.870 -0.445 0.000 1.074 55 L CA 1.523 56.142 54.840 -0.368 0.000 0.745 55 L CB -0.490 41.413 42.059 -0.260 0.000 0.898 55 L HN 0.450 nan 8.230 nan 0.000 0.433 56 S N -0.150 115.137 115.700 -0.688 0.000 2.423 56 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 56 S C 1.925 176.307 174.600 -0.363 0.000 1.014 56 S CA 1.200 59.033 58.200 -0.612 0.000 0.965 56 S CB -0.311 62.188 63.200 -1.170 0.000 0.785 56 S HN 0.529 nan 8.310 nan 0.000 0.495 57 G N 1.320 109.775 108.800 -0.575 0.000 2.394 57 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.214 57 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.214 57 G C 1.365 176.117 174.900 -0.247 0.000 1.176 57 G CA 0.597 45.398 45.100 -0.499 0.000 0.786 57 G HN 0.504 nan 8.290 nan 0.000 0.533 58 L N 0.422 121.461 121.223 -0.305 0.000 2.131 58 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 58 L C 2.520 179.378 176.870 -0.021 0.000 1.092 58 L CA 1.216 56.041 54.840 -0.025 0.000 0.759 58 L CB -0.272 41.765 42.059 -0.036 0.000 0.903 58 L HN 0.189 nan 8.230 nan 0.000 0.435 59 D N 0.094 120.441 120.400 -0.087 0.000 2.097 59 D HA -0.239 4.401 4.640 -0.001 0.000 0.195 59 D C 2.136 178.427 176.300 -0.015 0.000 0.989 59 D CA 1.312 55.280 54.000 -0.052 0.000 0.827 59 D CB 0.069 40.819 40.800 -0.084 0.000 0.966 59 D HN 0.010 nan 8.370 nan 0.000 0.456 60 M N -0.340 119.248 119.600 -0.020 0.000 2.279 60 M HA 0.030 4.509 4.480 -0.001 0.000 0.264 60 M C 1.414 177.745 176.300 0.052 0.000 1.062 60 M CA 1.086 56.386 55.300 -0.001 0.000 1.099 60 M CB -0.024 32.552 32.600 -0.039 0.000 1.394 60 M HN 0.087 nan 8.290 nan 0.000 0.426 61 L N -1.302 119.980 121.223 0.099 0.000 2.628 61 L HA 0.130 4.470 4.340 -0.001 0.000 0.229 61 L C 0.106 177.038 176.870 0.102 0.000 1.137 61 L CA -0.236 54.693 54.840 0.149 0.000 0.909 61 L CB -0.397 41.798 42.059 0.227 0.000 1.137 61 L HN 0.225 nan 8.230 nan 0.000 0.470 62 D N 0.759 121.197 120.400 0.063 0.000 2.737 62 D HA -0.203 4.436 4.640 -0.001 0.000 0.238 62 D C 0.154 176.481 176.300 0.046 0.000 1.157 62 D CA 0.691 54.717 54.000 0.044 0.000 0.694 62 D CB -0.691 40.135 40.800 0.044 0.000 1.021 62 D HN 0.224 nan 8.370 nan 0.000 0.420 63 S N 0.154 115.881 115.700 0.044 0.000 3.073 63 S HA 0.180 4.649 4.470 -0.001 0.000 0.252 63 S C 1.532 176.147 174.600 0.025 0.000 0.953 63 S CA -0.587 57.639 58.200 0.043 0.000 1.105 63 S CB 0.199 63.440 63.200 0.069 0.000 1.070 63 S HN 0.396 nan 8.310 nan 0.000 0.574 64 L N 2.171 123.399 121.223 0.008 0.000 2.353 64 L HA -0.120 4.220 4.340 -0.001 0.000 0.220 64 L C 2.137 179.007 176.870 -0.001 0.000 1.133 64 L CA 1.215 56.051 54.840 -0.007 0.000 0.798 64 L CB -0.273 41.776 42.059 -0.017 0.000 0.922 64 L HN 0.496 nan 8.230 nan 0.000 0.445 65 D N 0.023 120.426 120.400 0.006 0.000 2.378 65 D HA -0.121 4.518 4.640 -0.001 0.000 0.222 65 D C 1.675 177.977 176.300 0.004 0.000 0.980 65 D CA 1.124 55.127 54.000 0.006 0.000 0.907 65 D CB -0.173 40.632 40.800 0.008 0.000 0.899 65 D HN 0.398 nan 8.370 nan 0.000 0.527 66 V N -0.848 119.069 119.914 0.005 0.000 3.630 66 V HA 0.134 4.253 4.120 -0.001 0.000 0.273 66 V C 0.712 176.802 176.094 -0.007 0.000 1.248 66 V CA 0.031 62.332 62.300 0.002 0.000 1.170 66 V CB -0.850 30.979 31.823 0.010 0.000 0.899 66 V HN 0.174 nan 8.190 nan 0.000 0.457 67 V N -2.156 117.753 119.914 -0.010 0.000 2.962 67 V HA 0.610 4.729 4.120 -0.001 0.000 0.313 67 V C -0.338 175.750 176.094 -0.011 0.000 1.099 67 V CA -0.936 61.353 62.300 -0.019 0.000 0.971 67 V CB 1.899 33.704 31.823 -0.030 0.000 1.028 67 V HN 0.235 nan 8.190 nan 0.000 0.430 68 N N 2.648 121.341 118.700 -0.011 0.000 2.508 68 N HA 0.216 4.955 4.740 -0.001 0.000 0.253 68 N C 0.904 176.424 175.510 0.017 0.000 1.145 68 N CA 0.083 53.135 53.050 0.004 0.000 0.973 68 N CB 0.793 39.282 38.487 0.004 0.000 1.305 68 N HN 0.826 nan 8.380 nan 0.000 0.506 69 K N 1.540 121.952 120.400 0.021 0.000 2.113 69 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 69 K C 0.714 177.351 176.600 0.061 0.000 1.047 69 K CA 1.354 57.661 56.287 0.033 0.000 0.928 69 K CB 0.243 32.761 32.500 0.029 0.000 0.716 69 K HN 0.509 nan 8.250 nan 0.000 0.446 70 D N 1.008 121.445 120.400 0.062 0.000 2.117 70 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 70 D C 1.538 177.904 176.300 0.111 0.000 0.987 70 D CA 1.179 55.230 54.000 0.084 0.000 0.829 70 D CB -0.198 40.642 40.800 0.067 0.000 0.961 70 D HN 0.166 nan 8.370 nan 0.000 0.460 71 D N 0.706 121.161 120.400 0.091 0.000 2.097 71 D HA -0.082 4.557 4.640 -0.001 0.000 0.195 71 D C 2.325 178.726 176.300 0.170 0.000 0.989 71 D CA 0.453 54.520 54.000 0.111 0.000 0.827 71 D CB -0.357 40.475 40.800 0.053 0.000 0.966 71 D HN 0.269 nan 8.370 nan 0.000 0.456 72 I N 0.703 121.351 120.570 0.130 0.000 2.286 72 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 72 I C 2.329 178.602 176.117 0.260 0.000 1.115 72 I CA 0.701 62.111 61.300 0.183 0.000 1.392 72 I CB -0.199 37.853 38.000 0.086 0.000 1.065 72 I HN -0.016 nan 8.210 nan 0.000 0.418 73 I N 0.486 121.171 120.570 0.191 0.000 2.361 73 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 73 I C 2.483 178.774 176.117 0.290 0.000 1.133 73 I CA 1.122 62.538 61.300 0.193 0.000 1.413 73 I CB -0.374 37.744 38.000 0.197 0.000 1.073 73 I HN 0.243 nan 8.210 nan 0.000 0.424 74 E N -0.091 120.293 120.200 0.308 0.000 2.107 74 E HA -0.242 4.108 4.350 -0.001 0.000 0.191 74 E C 1.731 178.538 176.600 0.345 0.000 0.982 74 E CA 1.057 57.655 56.400 0.330 0.000 0.809 74 E CB -0.397 29.501 29.700 0.329 0.000 0.756 74 E HN 0.605 nan 8.360 nan 0.000 0.459 75 W N 1.840 123.272 121.300 0.220 0.000 2.358 75 W HA -0.110 4.549 4.660 -0.001 0.000 0.303 75 W C 1.966 178.552 176.519 0.111 0.000 1.208 75 W CA 1.337 58.813 57.345 0.219 0.000 1.274 75 W CB -0.404 29.154 29.460 0.164 0.000 1.138 75 W HN -0.072 nan 8.180 nan 0.000 0.515 76 I N -0.608 119.983 120.570 0.036 0.000 2.179 76 I HA -0.369 3.801 4.170 -0.001 0.000 0.242 76 I C 2.093 178.115 176.117 -0.157 0.000 1.088 76 I CA 1.465 62.627 61.300 -0.229 0.000 1.357 76 I CB -0.926 36.981 38.000 -0.154 0.000 1.051 76 I HN -0.077 nan 8.210 nan 0.000 0.409 77 Y N 1.140 121.432 120.300 -0.014 0.000 2.403 77 Y HA -0.208 4.341 4.550 -0.001 0.000 0.291 77 Y C 2.898 178.654 175.900 -0.239 0.000 1.143 77 Y CA 1.358 59.429 58.100 -0.048 0.000 1.257 77 Y CB -0.594 37.844 38.460 -0.038 0.000 0.984 77 Y HN 0.274 nan 8.280 nan 0.000 0.550 78 S N -1.096 114.472 115.700 -0.220 0.000 2.561 78 S HA -0.033 4.437 4.470 -0.001 0.000 0.225 78 S C 1.423 175.800 174.600 -0.373 0.000 0.977 78 S CA 0.539 58.468 58.200 -0.451 0.000 0.926 78 S CB -0.591 62.144 63.200 -0.777 0.000 0.769 78 S HN 0.484 nan 8.310 nan 0.000 0.533 79 L N 0.436 121.457 121.223 -0.337 0.000 2.607 79 L HA 0.304 4.644 4.340 -0.001 0.000 0.228 79 L C 1.196 177.858 176.870 -0.346 0.000 1.123 79 L CA -0.071 54.594 54.840 -0.292 0.000 0.890 79 L CB -0.121 41.765 42.059 -0.287 0.000 1.103 79 L HN 0.389 nan 8.230 nan 0.000 0.468 80 Q N 1.334 120.805 119.800 -0.548 0.000 2.304 80 Q HA 0.201 4.541 4.340 -0.001 0.000 0.260 80 Q C -0.696 174.988 176.000 -0.528 0.000 0.965 80 Q CA -0.256 54.963 55.803 -0.973 0.000 0.898 80 Q CB 1.545 29.684 28.738 -0.999 0.000 1.196 80 Q HN -0.021 nan 8.270 nan 0.000 0.402 81 V N 6.911 126.547 119.914 -0.464 0.000 2.356 81 V HA 0.167 4.286 4.120 -0.001 0.000 0.258 81 V C 0.181 176.127 176.094 -0.246 0.000 1.065 81 V CA -0.136 61.997 62.300 -0.278 0.000 0.935 81 V CB 0.076 31.780 31.823 -0.199 0.000 1.061 81 V HN 0.719 nan 8.190 nan 0.000 0.484 82 L N 7.801 128.898 121.223 -0.211 0.000 2.399 82 L HA 0.473 4.812 4.340 -0.001 0.000 0.266 82 L C -1.858 174.939 176.870 -0.123 0.000 1.114 82 L CA -1.819 52.921 54.840 -0.166 0.000 0.804 82 L CB 1.253 43.220 42.059 -0.154 0.000 1.146 82 L HN 0.371 nan 8.230 nan 0.000 0.451 83 P HA 0.075 nan 4.420 nan 0.000 0.271 83 P C -0.472 176.784 177.300 -0.074 0.000 1.216 83 P CA -0.361 62.690 63.100 -0.082 0.000 0.776 83 P CB 0.642 32.299 31.700 -0.073 0.000 0.881 84 T N -1.594 112.921 114.554 -0.064 0.000 2.726 84 T HA 0.259 4.609 4.350 -0.001 0.000 0.294 84 T C 1.742 176.411 174.700 -0.051 0.000 1.013 84 T CA 0.294 62.360 62.100 -0.056 0.000 0.996 84 T CB -0.310 68.528 68.868 -0.050 0.000 1.016 84 T HN 0.429 nan 8.240 nan 0.000 0.529 85 E N 1.063 121.235 120.200 -0.046 0.000 2.065 85 E HA -0.251 4.098 4.350 -0.001 0.000 0.201 85 E C 1.601 178.177 176.600 -0.039 0.000 1.016 85 E CA 1.988 58.363 56.400 -0.042 0.000 0.818 85 E CB -1.506 28.172 29.700 -0.037 0.000 0.749 85 E HN 0.977 nan 8.360 nan 0.000 0.453 86 D N -0.623 119.754 120.400 -0.038 0.000 2.363 86 D HA -0.070 4.570 4.640 -0.001 0.000 0.226 86 D C 0.493 176.771 176.300 -0.038 0.000 1.020 86 D CA 0.455 54.434 54.000 -0.036 0.000 0.892 86 D CB -0.445 40.335 40.800 -0.034 0.000 0.900 86 D HN 0.519 nan 8.370 nan 0.000 0.531 87 R N -0.305 120.170 120.500 -0.042 0.000 3.516 87 R HA -0.162 4.177 4.340 -0.001 0.000 0.271 87 R C 0.550 176.825 176.300 -0.042 0.000 1.098 87 R CA 0.878 56.951 56.100 -0.044 0.000 0.732 87 R CB -2.889 27.386 30.300 -0.043 0.000 1.152 87 R HN 0.461 nan 8.270 nan 0.000 0.455 88 S N -0.130 115.544 115.700 -0.042 0.000 2.605 88 S HA -0.004 4.465 4.470 -0.001 0.000 0.217 88 S C 0.951 175.525 174.600 -0.044 0.000 0.958 88 S CA 0.176 58.352 58.200 -0.041 0.000 0.919 88 S CB 0.126 63.303 63.200 -0.040 0.000 0.780 88 S HN 0.538 nan 8.310 nan 0.000 0.507 89 N N 1.045 119.716 118.700 -0.048 0.000 2.351 89 N HA 0.210 4.949 4.740 -0.001 0.000 0.254 89 N C 0.832 176.311 175.510 -0.051 0.000 1.241 89 N CA -0.400 52.619 53.050 -0.051 0.000 0.883 89 N CB -0.494 37.960 38.487 -0.055 0.000 1.202 89 N HN 0.319 nan 8.380 nan 0.000 0.512 90 L N 0.221 121.415 121.223 -0.047 0.000 2.042 90 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 90 L C 0.870 177.715 176.870 -0.041 0.000 1.076 90 L CA 1.476 56.288 54.840 -0.046 0.000 0.749 90 L CB -0.262 41.772 42.059 -0.041 0.000 0.893 90 L HN 0.064 nan 8.230 nan 0.000 0.432 91 D N -0.125 120.254 120.400 -0.036 0.000 2.392 91 D HA -0.096 4.543 4.640 -0.001 0.000 0.228 91 D C 1.452 177.732 176.300 -0.032 0.000 1.003 91 D CA 0.798 54.780 54.000 -0.030 0.000 0.917 91 D CB 0.048 40.831 40.800 -0.028 0.000 0.890 91 D HN 0.270 nan 8.370 nan 0.000 0.532 92 R N -1.134 119.342 120.500 -0.041 0.000 2.572 92 R HA 0.250 4.589 4.340 -0.001 0.000 0.370 92 R C -0.158 176.109 176.300 -0.055 0.000 1.005 92 R CA -0.252 55.822 56.100 -0.043 0.000 1.146 92 R CB 0.531 30.804 30.300 -0.044 0.000 1.390 92 R HN 0.032 nan 8.270 nan 0.000 0.553 93 C N 0.494 119.758 119.300 -0.060 0.000 2.520 93 C HA 0.819 5.279 4.460 -0.001 0.000 0.376 93 C C 1.399 176.352 174.990 -0.062 0.000 1.268 93 C CA 0.295 59.264 59.018 -0.082 0.000 2.414 93 C CB 0.922 28.609 27.740 -0.088 0.000 2.521 93 C HN 0.784 nan 8.230 nan 0.000 0.618 94 G N 0.551 109.291 108.800 -0.099 0.000 2.366 94 G HA2 0.259 4.219 3.960 -0.001 0.000 0.190 94 G HA3 0.259 4.219 3.960 -0.001 0.000 0.190 94 G C -1.595 173.238 174.900 -0.111 0.000 1.299 94 G CA -0.505 44.602 45.100 0.012 0.000 1.056 94 G HN 0.433 nan 8.290 nan 0.000 0.468 95 F N 1.122 121.027 119.950 -0.075 0.000 2.577 95 F HA 0.789 5.315 4.527 -0.001 0.000 0.318 95 F C 0.805 176.561 175.800 -0.073 0.000 1.065 95 F CA -0.729 57.210 58.000 -0.102 0.000 0.929 95 F CB 2.128 41.043 39.000 -0.141 0.000 1.237 95 F HN 0.420 nan 8.300 nan 0.000 0.468 96 R N -0.071 120.465 120.500 0.060 0.000 2.573 96 R HA 0.503 4.842 4.340 -0.001 0.000 0.272 96 R C 0.978 177.300 176.300 0.037 0.000 1.009 96 R CA -0.393 55.733 56.100 0.043 0.000 1.059 96 R CB 0.743 31.024 30.300 -0.031 0.000 1.112 96 R HN 0.900 nan 8.270 nan 0.000 0.517 97 G N -0.132 108.707 108.800 0.066 0.000 2.511 97 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.217 97 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.217 97 G C 0.314 175.249 174.900 0.058 0.000 1.133 97 G CA 0.895 46.000 45.100 0.008 0.000 0.792 97 G HN 0.626 nan 8.290 nan 0.000 0.539 98 S N -1.866 113.919 115.700 0.142 0.000 2.714 98 S HA 0.359 4.828 4.470 -0.001 0.000 0.280 98 S C 0.315 175.012 174.600 0.161 0.000 1.200 98 S CA 0.505 58.815 58.200 0.183 0.000 0.900 98 S CB 0.739 64.106 63.200 0.278 0.000 1.235 98 S HN 0.491 nan 8.310 nan 0.000 0.512 99 S N 0.254 116.061 115.700 0.179 0.000 2.583 99 S HA 0.153 4.622 4.470 -0.001 0.000 0.239 99 S C 1.236 175.870 174.600 0.057 0.000 0.966 99 S CA 0.131 58.374 58.200 0.073 0.000 0.973 99 S CB -1.274 62.003 63.200 0.128 0.000 0.794 99 S HN 0.996 nan 8.310 nan 0.000 0.463 100 Y N 0.639 120.961 120.300 0.036 0.000 2.465 100 Y HA 0.113 4.662 4.550 -0.001 0.000 0.289 100 Y C 1.410 177.322 175.900 0.021 0.000 1.150 100 Y CA 0.215 58.336 58.100 0.034 0.000 1.293 100 Y CB -0.712 37.766 38.460 0.030 0.000 0.977 100 Y HN 0.309 nan 8.280 nan 0.000 0.556 101 L N 0.408 121.265 121.223 -0.610 0.000 2.395 101 L HA 0.145 4.484 4.340 -0.001 0.000 0.218 101 L C 1.810 178.595 176.870 -0.142 0.000 1.130 101 L CA 1.029 55.606 54.840 -0.438 0.000 0.826 101 L CB -0.619 41.069 42.059 -0.618 0.000 0.941 101 L HN 0.668 nan 8.230 nan 0.000 0.451 102 G N 0.701 109.451 108.800 -0.083 0.000 2.132 102 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.234 102 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.234 102 G C 0.211 175.120 174.900 0.015 0.000 0.989 102 G CA -0.323 44.780 45.100 0.004 0.000 0.676 102 G HN 0.259 nan 8.290 nan 0.000 0.522 103 I N 2.771 123.322 120.570 -0.033 0.000 2.496 103 I HA 0.213 4.382 4.170 -0.001 0.000 0.285 103 I C -0.817 175.309 176.117 0.016 0.000 1.080 103 I CA -1.693 59.598 61.300 -0.014 0.000 1.404 103 I CB 0.701 38.652 38.000 -0.082 0.000 1.403 103 I HN 0.025 nan 8.210 nan 0.000 0.539 104 P HA -0.088 nan 4.420 nan 0.000 0.264 104 P C -0.404 176.951 177.300 0.092 0.000 1.193 104 P CA -0.105 63.039 63.100 0.075 0.000 0.763 104 P CB 0.316 32.050 31.700 0.057 0.000 0.810 105 F N 3.738 123.690 119.950 0.003 0.000 2.548 105 F HA -0.063 4.463 4.527 -0.001 0.000 0.403 105 F C 0.723 176.522 175.800 -0.003 0.000 1.004 105 F CA 0.922 58.927 58.000 0.008 0.000 1.177 105 F CB -0.134 38.886 39.000 0.034 0.000 0.974 105 F HN 0.444 nan 8.300 nan 0.000 0.541 106 N N 7.875 126.251 118.700 -0.540 0.000 2.664 106 N HA 0.202 4.942 4.740 -0.001 0.000 0.268 106 N C -2.775 172.450 175.510 -0.475 0.000 1.222 106 N CA -1.522 51.306 53.050 -0.369 0.000 0.805 106 N CB 1.528 39.903 38.487 -0.188 0.000 1.399 106 N HN 0.202 nan 8.380 nan 0.000 0.547 107 P HA 0.060 nan 4.420 nan 0.000 0.237 107 P C -0.605 176.586 177.300 -0.181 0.000 1.701 107 P CA 0.359 63.288 63.100 -0.285 0.000 0.955 107 P CB -0.485 31.137 31.700 -0.131 0.000 1.937 108 S N -1.032 114.556 115.700 -0.187 0.000 3.631 108 S HA -0.215 4.255 4.470 -0.001 0.000 0.366 108 S C 1.331 175.819 174.600 -0.187 0.000 0.993 108 S CA 1.587 59.678 58.200 -0.181 0.000 1.167 108 S CB -1.635 61.457 63.200 -0.181 0.000 0.909 108 S HN 0.735 nan 8.310 nan 0.000 0.478 109 K N 0.614 120.924 120.400 -0.149 0.000 2.218 109 K HA 0.245 4.565 4.320 -0.001 0.000 0.214 109 K C 0.379 176.923 176.600 -0.094 0.000 1.033 109 K CA 1.089 57.308 56.287 -0.114 0.000 0.949 109 K CB -0.394 32.058 32.500 -0.081 0.000 0.993 109 K HN 0.737 nan 8.250 nan 0.000 0.464 110 N N 1.372 120.022 118.700 -0.083 0.000 2.408 110 N HA 0.312 5.051 4.740 -0.001 0.000 0.260 110 N C -2.528 172.934 175.510 -0.081 0.000 1.242 110 N CA -1.654 51.354 53.050 -0.069 0.000 0.959 110 N CB 0.757 39.212 38.487 -0.053 0.000 1.201 110 N HN 0.271 nan 8.380 nan 0.000 0.511 111 P HA 0.067 nan 4.420 nan 0.000 0.274 111 P C -0.146 177.108 177.300 -0.077 0.000 1.256 111 P CA -0.353 62.703 63.100 -0.074 0.000 0.795 111 P CB 0.197 31.860 31.700 -0.061 0.000 1.038 112 G N 0.246 108.996 108.800 -0.082 0.000 2.340 112 G HA2 0.329 4.288 3.960 -0.001 0.000 0.245 112 G HA3 0.329 4.288 3.960 -0.001 0.000 0.245 112 G C 0.202 175.065 174.900 -0.061 0.000 1.294 112 G CA -0.164 44.886 45.100 -0.083 0.000 0.896 112 G HN 0.618 nan 8.290 nan 0.000 0.522 113 T N 0.224 114.746 114.554 -0.054 0.000 2.728 113 T HA 0.607 4.956 4.350 -0.001 0.000 0.296 113 T C 0.647 175.342 174.700 -0.009 0.000 0.940 113 T CA -0.107 61.976 62.100 -0.029 0.000 1.013 113 T CB 1.260 70.117 68.868 -0.018 0.000 0.912 113 T HN 1.021 nan 8.240 nan 0.000 0.484 114 A N 3.500 126.313 122.820 -0.012 0.000 2.561 114 A HA 0.355 4.674 4.320 -0.001 0.000 0.234 114 A C 0.311 177.926 177.584 0.051 0.000 1.055 114 A CA 0.015 52.051 52.037 -0.002 0.000 0.756 114 A CB -0.159 18.825 19.000 -0.028 0.000 0.986 114 A HN 1.080 nan 8.150 nan 0.000 0.505 115 H N 3.416 122.444 119.070 -0.071 0.000 3.137 115 H HA 0.250 4.805 4.556 -0.001 0.000 0.336 115 H C -2.279 172.986 175.328 -0.104 0.000 1.055 115 H CA -0.958 55.053 56.048 -0.062 0.000 1.349 115 H CB 2.032 31.766 29.762 -0.046 0.000 1.939 115 H HN 0.457 nan 8.280 nan 0.000 0.487 116 P HA -0.119 nan 4.420 nan 0.000 0.218 116 P C 0.138 177.170 177.300 -0.448 0.000 1.146 116 P CA 1.331 64.257 63.100 -0.291 0.000 0.813 116 P CB 0.292 31.731 31.700 -0.436 0.000 0.778 117 Y N -1.191 119.324 120.300 0.359 0.000 2.707 117 Y HA 0.311 4.861 4.550 -0.001 0.000 0.249 117 Y C 0.234 176.112 175.900 -0.036 0.000 1.166 117 Y CA -1.079 57.106 58.100 0.141 0.000 1.184 117 Y CB 0.064 38.612 38.460 0.146 0.000 1.240 117 Y HN -0.106 nan 8.280 nan 0.000 0.547 118 D N 1.490 121.874 120.400 -0.027 0.000 2.313 118 D HA 0.474 5.114 4.640 -0.001 0.000 0.239 118 D C -0.261 175.988 176.300 -0.085 0.000 1.142 118 D CA 0.129 54.020 54.000 -0.182 0.000 0.847 118 D CB 0.715 41.324 40.800 -0.319 0.000 1.082 118 D HN 0.157 nan 8.370 nan 0.000 0.480 119 S N 1.476 117.140 115.700 -0.061 0.000 2.615 119 S HA 0.773 5.243 4.470 -0.001 0.000 0.269 119 S C 0.191 174.781 174.600 -0.018 0.000 1.161 119 S CA -0.920 57.255 58.200 -0.041 0.000 0.817 119 S CB 0.884 64.075 63.200 -0.015 0.000 1.131 119 S HN 0.443 nan 8.310 nan 0.000 0.467 120 G N -0.094 108.696 108.800 -0.017 0.000 2.562 120 G HA2 0.493 4.452 3.960 -0.001 0.000 0.275 120 G HA3 0.493 4.452 3.960 -0.001 0.000 0.275 120 G C -0.822 174.118 174.900 0.066 0.000 1.196 120 G CA -0.286 44.830 45.100 0.026 0.000 0.908 120 G HN 0.844 nan 8.290 nan 0.000 0.524 121 H N 0.818 119.883 119.070 -0.008 0.000 2.658 121 H HA 0.226 4.782 4.556 -0.001 0.000 0.337 121 H C 1.065 176.355 175.328 -0.063 0.000 1.009 121 H CA -0.700 55.319 56.048 -0.049 0.000 1.231 121 H CB 1.794 31.543 29.762 -0.021 0.000 1.508 121 H HN 0.385 nan 8.280 nan 0.000 0.517 122 I N 4.002 124.407 120.570 -0.276 0.000 2.236 122 I HA -0.339 3.830 4.170 -0.001 0.000 0.249 122 I C 1.918 178.070 176.117 0.059 0.000 1.102 122 I CA 1.936 63.144 61.300 -0.154 0.000 1.365 122 I CB -0.043 37.767 38.000 -0.317 0.000 1.051 122 I HN 0.705 nan 8.210 nan 0.000 0.420 123 A N -0.253 122.725 122.820 0.263 0.000 2.066 123 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 123 A C 2.087 179.769 177.584 0.164 0.000 1.157 123 A CA 1.024 53.269 52.037 0.346 0.000 0.670 123 A CB -0.253 19.024 19.000 0.461 0.000 0.804 123 A HN 0.421 nan 8.150 nan 0.000 0.453 124 M N -0.889 118.808 119.600 0.161 0.000 2.394 124 M HA 0.005 4.484 4.480 -0.001 0.000 0.266 124 M C 1.976 178.226 176.300 -0.085 0.000 1.098 124 M CA 1.452 56.746 55.300 -0.011 0.000 1.149 124 M CB -1.847 30.776 32.600 0.038 0.000 1.369 124 M HN 0.319 nan 8.290 nan 0.000 0.450 125 T N 0.476 115.042 114.554 0.020 0.000 2.777 125 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 125 T C 1.702 176.290 174.700 -0.186 0.000 1.040 125 T CA 1.416 63.498 62.100 -0.029 0.000 1.141 125 T CB -0.460 68.463 68.868 0.093 0.000 0.868 125 T HN 0.347 nan 8.240 nan 0.000 0.444 126 Y N 3.093 123.269 120.300 -0.206 0.000 2.089 126 Y HA -0.213 4.336 4.550 -0.001 0.000 0.282 126 Y C 2.697 178.395 175.900 -0.337 0.000 1.139 126 Y CA 1.955 59.904 58.100 -0.251 0.000 1.123 126 Y CB -1.298 37.036 38.460 -0.210 0.000 0.980 126 Y HN 0.299 nan 8.280 nan 0.000 0.493 127 T N -2.002 111.993 114.554 -0.932 0.000 2.881 127 T HA -0.037 4.312 4.350 -0.001 0.000 0.270 127 T C 2.203 176.529 174.700 -0.623 0.000 1.068 127 T CA 1.102 62.565 62.100 -1.062 0.000 1.131 127 T CB -1.342 67.015 68.868 -0.853 0.000 0.871 127 T HN 0.445 nan 8.240 nan 0.000 0.479 128 G N 1.900 110.340 108.800 -0.599 0.000 2.434 128 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.214 128 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.214 128 G C 1.497 175.979 174.900 -0.698 0.000 1.202 128 G CA 0.683 45.344 45.100 -0.733 0.000 0.788 128 G HN 0.502 nan 8.290 nan 0.000 0.539 129 L N 0.587 121.405 121.223 -0.677 0.000 2.042 129 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 129 L C 3.110 179.837 176.870 -0.239 0.000 1.076 129 L CA 1.360 55.964 54.840 -0.392 0.000 0.749 129 L CB -0.503 41.420 42.059 -0.227 0.000 0.893 129 L HN 0.334 nan 8.230 nan 0.000 0.432 130 S N -0.940 114.602 115.700 -0.264 0.000 2.370 130 S HA -0.231 4.239 4.470 -0.001 0.000 0.226 130 S C 2.166 176.724 174.600 -0.071 0.000 1.033 130 S CA 1.656 59.767 58.200 -0.149 0.000 1.011 130 S CB -0.309 62.697 63.200 -0.323 0.000 0.852 130 S HN 0.508 nan 8.310 nan 0.000 0.457 131 C N 1.004 120.233 119.300 -0.118 0.000 2.446 131 C HA 0.066 4.526 4.460 -0.001 0.000 0.277 131 C C 2.511 177.446 174.990 -0.093 0.000 1.275 131 C CA 0.534 59.506 59.018 -0.076 0.000 1.727 131 C CB -1.551 26.135 27.740 -0.089 0.000 2.010 131 C HN 0.581 nan 8.230 nan 0.000 0.486 132 L N 0.379 121.511 121.223 -0.150 0.000 2.042 132 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 132 L C 2.382 179.231 176.870 -0.035 0.000 1.076 132 L CA 1.652 56.424 54.840 -0.114 0.000 0.749 132 L CB -0.534 41.414 42.059 -0.185 0.000 0.893 132 L HN 0.360 nan 8.230 nan 0.000 0.432 133 I N -0.302 120.249 120.570 -0.031 0.000 2.226 133 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 133 I C 2.406 178.516 176.117 -0.011 0.000 1.100 133 I CA 1.401 62.697 61.300 -0.006 0.000 1.374 133 I CB -0.221 37.776 38.000 -0.005 0.000 1.057 133 I HN 0.186 nan 8.210 nan 0.000 0.413 134 I N 0.548 121.105 120.570 -0.020 0.000 2.286 134 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 134 I C 2.156 178.258 176.117 -0.026 0.000 1.115 134 I CA 1.465 62.747 61.300 -0.029 0.000 1.392 134 I CB -0.239 37.725 38.000 -0.060 0.000 1.065 134 I HN 0.227 nan 8.210 nan 0.000 0.418 135 L N 0.257 121.468 121.223 -0.020 0.000 2.599 135 L HA 0.103 4.443 4.340 -0.001 0.000 0.230 135 L C 1.643 178.523 176.870 0.017 0.000 1.141 135 L CA 0.712 55.551 54.840 -0.003 0.000 0.877 135 L CB -0.317 41.746 42.059 0.006 0.000 1.009 135 L HN 0.535 nan 8.230 nan 0.000 0.447 136 G N -0.661 108.149 108.800 0.017 0.000 2.194 136 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.236 136 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.236 136 G C 0.240 175.172 174.900 0.054 0.000 0.987 136 G CA 0.092 45.209 45.100 0.028 0.000 0.635 136 G HN 0.380 nan 8.290 nan 0.000 0.520 137 D N 1.025 121.469 120.400 0.074 0.000 2.378 137 D HA 0.247 4.886 4.640 -0.001 0.000 0.238 137 D C 0.923 177.304 176.300 0.135 0.000 1.180 137 D CA 0.753 54.828 54.000 0.126 0.000 0.895 137 D CB 0.632 41.535 40.800 0.172 0.000 1.192 137 D HN 0.282 nan 8.370 nan 0.000 0.438 138 D N 1.306 121.813 120.400 0.178 0.000 2.395 138 D HA 0.023 4.663 4.640 -0.001 0.000 0.213 138 D C 1.079 177.579 176.300 0.334 0.000 1.110 138 D CA -0.336 53.797 54.000 0.223 0.000 0.835 138 D CB -0.082 40.839 40.800 0.202 0.000 0.965 138 D HN 0.252 nan 8.370 nan 0.000 0.505 139 L N 0.503 121.911 121.223 0.308 0.000 4.429 139 L HA -0.282 4.058 4.340 -0.001 0.000 0.422 139 L C 1.742 178.742 176.870 0.217 0.000 1.149 139 L CA 0.992 56.023 54.840 0.319 0.000 0.972 139 L CB -2.985 39.290 42.059 0.361 0.000 2.059 139 L HN 0.290 nan 8.230 nan 0.000 0.870 140 S N -1.457 114.343 115.700 0.167 0.000 2.423 140 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 140 S C 1.673 176.262 174.600 -0.019 0.000 1.014 140 S CA 1.165 59.390 58.200 0.043 0.000 0.965 140 S CB -0.190 63.032 63.200 0.036 0.000 0.785 140 S HN 0.642 nan 8.310 nan 0.000 0.495 141 R N 0.677 121.158 120.500 -0.033 0.000 2.320 141 R HA 0.324 4.664 4.340 -0.001 0.000 0.211 141 R C -0.597 175.728 176.300 0.042 0.000 0.931 141 R CA -0.078 55.907 56.100 -0.193 0.000 1.071 141 R CB 0.216 30.050 30.300 -0.777 0.000 1.025 141 R HN 0.251 nan 8.270 nan 0.000 0.495 142 V N 1.725 121.754 119.914 0.192 0.000 2.432 142 V HA 0.018 4.137 4.120 -0.001 0.000 0.275 142 V C 0.199 176.313 176.094 0.033 0.000 1.043 142 V CA -0.625 61.801 62.300 0.209 0.000 0.925 142 V CB 1.464 33.432 31.823 0.243 0.000 0.985 142 V HN 0.102 nan 8.190 nan 0.000 0.466 143 D N 4.790 125.187 120.400 -0.005 0.000 2.508 143 D HA 0.106 4.745 4.640 -0.001 0.000 0.224 143 D C 1.242 177.509 176.300 -0.054 0.000 1.171 143 D CA -0.069 53.897 54.000 -0.057 0.000 1.006 143 D CB 0.474 41.228 40.800 -0.076 0.000 1.073 143 D HN 0.515 nan 8.370 nan 0.000 0.513 144 K N 1.348 121.699 120.400 -0.081 0.000 2.059 144 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 144 K C 1.527 178.079 176.600 -0.081 0.000 1.050 144 K CA 1.091 57.321 56.287 -0.095 0.000 0.927 144 K CB 0.239 32.629 32.500 -0.182 0.000 0.714 144 K HN 0.326 nan 8.250 nan 0.000 0.447 145 E N 0.348 120.497 120.200 -0.086 0.000 2.110 145 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 145 E C 2.028 178.596 176.600 -0.054 0.000 0.988 145 E CA 1.186 57.544 56.400 -0.068 0.000 0.804 145 E CB -0.203 29.457 29.700 -0.068 0.000 0.745 145 E HN 0.359 nan 8.360 nan 0.000 0.458 146 A N 0.678 123.464 122.820 -0.057 0.000 1.898 146 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 146 A C 2.633 180.192 177.584 -0.042 0.000 1.181 146 A CA 1.300 53.304 52.037 -0.054 0.000 0.620 146 A CB -0.881 18.078 19.000 -0.069 0.000 0.819 146 A HN 0.336 nan 8.150 nan 0.000 0.442 147 C N -0.648 118.633 119.300 -0.031 0.000 2.432 147 C HA -0.069 4.391 4.460 -0.001 0.000 0.277 147 C C 2.638 177.618 174.990 -0.016 0.000 1.249 147 C CA 1.063 60.077 59.018 -0.007 0.000 1.725 147 C CB -1.501 26.259 27.740 0.032 0.000 2.028 147 C HN 0.623 nan 8.230 nan 0.000 0.477 148 L N 0.892 122.097 121.223 -0.030 0.000 2.131 148 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 148 L C 2.835 179.699 176.870 -0.009 0.000 1.092 148 L CA 1.439 56.262 54.840 -0.028 0.000 0.759 148 L CB -0.721 41.313 42.059 -0.041 0.000 0.903 148 L HN 0.348 nan 8.230 nan 0.000 0.435 149 A N 0.350 123.160 122.820 -0.017 0.000 1.898 149 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 149 A C 2.416 179.996 177.584 -0.006 0.000 1.181 149 A CA 1.601 53.630 52.037 -0.013 0.000 0.620 149 A CB -1.135 17.850 19.000 -0.025 0.000 0.819 149 A HN 0.417 nan 8.150 nan 0.000 0.442 150 G N -0.424 108.369 108.800 -0.011 0.000 2.402 150 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 150 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 150 G C 1.583 176.492 174.900 0.015 0.000 1.162 150 G CA 0.893 45.988 45.100 -0.008 0.000 0.777 150 G HN 0.401 nan 8.290 nan 0.000 0.539 151 L N -0.204 121.035 121.223 0.025 0.000 1.994 151 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 151 L C 3.202 180.172 176.870 0.167 0.000 1.071 151 L CA 1.274 56.156 54.840 0.072 0.000 0.745 151 L CB -0.280 41.794 42.059 0.024 0.000 0.892 151 L HN 0.195 nan 8.230 nan 0.000 0.431 152 R N -0.576 119.991 120.500 0.110 0.000 2.103 152 R HA -0.220 4.120 4.340 -0.001 0.000 0.242 152 R C 2.168 178.492 176.300 0.039 0.000 1.142 152 R CA 1.512 57.668 56.100 0.093 0.000 0.960 152 R CB -0.458 29.869 30.300 0.045 0.000 0.858 152 R HN 0.459 nan 8.270 nan 0.000 0.439 153 A N 0.635 123.469 122.820 0.024 0.000 2.070 153 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 153 A C 1.990 179.565 177.584 -0.015 0.000 1.159 153 A CA 1.028 53.061 52.037 -0.006 0.000 0.656 153 A CB -0.295 18.699 19.000 -0.010 0.000 0.800 153 A HN 0.214 nan 8.150 nan 0.000 0.453 154 L N -1.014 120.229 121.223 0.033 0.000 2.418 154 L HA 0.027 4.366 4.340 -0.001 0.000 0.218 154 L C 1.434 178.245 176.870 -0.099 0.000 1.125 154 L CA 0.049 54.912 54.840 0.039 0.000 0.835 154 L CB -0.246 41.910 42.059 0.161 0.000 0.953 154 L HN 0.506 nan 8.230 nan 0.000 0.454 155 Q N 1.381 120.986 119.800 -0.325 0.000 2.332 155 Q HA 0.303 4.642 4.340 -0.001 0.000 0.263 155 Q C -0.579 175.172 176.000 -0.417 0.000 0.979 155 Q CA -0.066 55.247 55.803 -0.816 0.000 0.885 155 Q CB 0.890 29.029 28.738 -1.000 0.000 1.218 155 Q HN 0.231 nan 8.270 nan 0.000 0.405 156 L N 2.423 123.409 121.223 -0.394 0.000 2.416 156 L HA 0.328 4.667 4.340 -0.001 0.000 0.263 156 L C 1.783 178.546 176.870 -0.178 0.000 1.065 156 L CA 0.015 54.726 54.840 -0.216 0.000 0.798 156 L CB 0.457 42.419 42.059 -0.161 0.000 1.267 156 L HN 0.899 nan 8.230 nan 0.000 0.467 157 E N 0.731 120.871 120.200 -0.101 0.000 2.118 157 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 157 E C 1.265 177.838 176.600 -0.045 0.000 0.992 157 E CA 1.664 58.025 56.400 -0.065 0.000 0.804 157 E CB -0.831 28.848 29.700 -0.035 0.000 0.741 157 E HN 0.873 nan 8.360 nan 0.000 0.458 158 D N -2.062 118.321 120.400 -0.029 0.000 2.363 158 D HA 0.241 4.881 4.640 -0.001 0.000 0.226 158 D C 1.490 177.825 176.300 0.058 0.000 1.020 158 D CA 1.153 55.182 54.000 0.049 0.000 0.892 158 D CB 0.029 40.910 40.800 0.135 0.000 0.900 158 D HN 0.845 nan 8.370 nan 0.000 0.531 159 G N -0.115 108.631 108.800 -0.090 0.000 2.254 159 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.225 159 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.225 159 G C 0.574 175.290 174.900 -0.306 0.000 1.003 159 G CA 0.392 45.422 45.100 -0.117 0.000 0.622 159 G HN 0.809 nan 8.290 nan 0.000 0.507 160 S N -0.092 115.274 115.700 -0.556 0.000 2.640 160 S HA 0.804 5.273 4.470 -0.001 0.000 0.262 160 S C -0.124 174.230 174.600 -0.410 0.000 1.232 160 S CA -0.196 57.623 58.200 -0.636 0.000 0.988 160 S CB 1.163 63.672 63.200 -1.152 0.000 1.034 160 S HN 0.582 nan 8.310 nan 0.000 0.569 161 F N -1.462 118.408 119.950 -0.135 0.000 2.593 161 F HA 0.604 5.130 4.527 -0.001 0.000 0.320 161 F C 0.294 176.147 175.800 0.088 0.000 1.060 161 F CA -1.003 56.990 58.000 -0.013 0.000 0.940 161 F CB 1.531 40.548 39.000 0.028 0.000 1.268 161 F HN 0.667 nan 8.300 nan 0.000 0.475 162 C N 0.411 119.817 119.300 0.177 0.000 2.407 162 C HA 0.707 5.166 4.460 -0.001 0.000 0.366 162 C C 1.419 176.210 174.990 -0.331 0.000 1.213 162 C CA -0.072 58.968 59.018 0.036 0.000 2.011 162 C CB 1.402 29.132 27.740 -0.017 0.000 2.306 162 C HN 0.967 nan 8.230 nan 0.000 0.527 163 A N 0.403 122.800 122.820 -0.705 0.000 2.044 163 A HA 0.388 4.708 4.320 -0.001 0.000 0.213 163 A C 0.569 177.736 177.584 -0.695 0.000 1.169 163 A CA 1.121 52.459 52.037 -1.165 0.000 0.724 163 A CB -0.135 17.900 19.000 -1.609 0.000 0.840 163 A HN 1.297 nan 8.150 nan 0.000 0.463 164 V N -4.927 114.771 119.914 -0.360 0.000 2.925 164 V HA 0.508 4.627 4.120 -0.001 0.000 0.311 164 V C -2.390 173.654 176.094 -0.084 0.000 1.104 164 V CA -1.592 60.603 62.300 -0.174 0.000 0.954 164 V CB 1.845 33.626 31.823 -0.070 0.000 1.022 164 V HN 0.053 nan 8.190 nan 0.000 0.427 165 P HA -0.108 nan 4.420 nan 0.000 0.219 165 P C 0.904 178.201 177.300 -0.005 0.000 1.146 165 P CA 1.392 64.476 63.100 -0.026 0.000 0.808 165 P CB 0.424 32.111 31.700 -0.022 0.000 0.779 166 E N -0.239 119.971 120.200 0.017 0.000 2.418 166 E HA 0.242 4.592 4.350 -0.001 0.000 0.197 166 E C 1.075 177.697 176.600 0.036 0.000 1.026 166 E CA 0.807 57.234 56.400 0.045 0.000 0.862 166 E CB -0.571 29.185 29.700 0.093 0.000 0.799 166 E HN 0.355 nan 8.360 nan 0.000 0.518 167 G N -0.360 108.449 108.800 0.016 0.000 2.742 167 G HA2 0.216 4.176 3.960 -0.001 0.000 0.686 167 G HA3 0.216 4.176 3.960 -0.001 0.000 0.686 167 G C -0.287 174.630 174.900 0.028 0.000 1.220 167 G CA -0.468 44.642 45.100 0.018 0.000 0.783 167 G HN 0.577 nan 8.290 nan 0.000 0.646 168 S N -0.311 115.412 115.700 0.038 0.000 2.683 168 S HA 0.768 5.238 4.470 -0.001 0.000 0.269 168 S C -0.398 174.268 174.600 0.111 0.000 1.165 168 S CA 0.104 58.349 58.200 0.075 0.000 0.840 168 S CB 1.488 64.724 63.200 0.058 0.000 1.169 168 S HN 2.008 nan 8.310 nan 0.000 0.490 169 E N 1.340 121.639 120.200 0.166 0.000 2.392 169 E HA 0.319 4.668 4.350 -0.001 0.000 0.256 169 E C -0.837 175.906 176.600 0.239 0.000 1.145 169 E CA -0.454 56.043 56.400 0.162 0.000 0.929 169 E CB 0.119 29.904 29.700 0.141 0.000 0.998 169 E HN 0.757 nan 8.360 nan 0.000 0.442 170 N N 0.558 119.354 118.700 0.161 0.000 2.249 170 N HA 0.383 5.123 4.740 -0.001 0.000 0.296 170 N C -1.386 174.162 175.510 0.064 0.000 1.051 170 N CA -0.521 52.631 53.050 0.170 0.000 0.815 170 N CB 2.128 40.663 38.487 0.079 0.000 1.487 170 N HN 0.624 nan 8.380 nan 0.000 0.475 171 D N -0.084 120.316 120.400 0.001 0.000 2.865 171 D HA 0.120 4.760 4.640 -0.001 0.000 0.343 171 D C 0.574 176.864 176.300 -0.016 0.000 1.372 171 D CA -0.652 53.344 54.000 -0.007 0.000 0.862 171 D CB 0.439 41.202 40.800 -0.062 0.000 1.425 171 D HN 0.215 nan 8.370 nan 0.000 0.501 172 M N 0.009 119.668 119.600 0.097 0.000 2.202 172 M HA 0.070 4.549 4.480 -0.001 0.000 0.262 172 M C 1.833 178.142 176.300 0.014 0.000 1.063 172 M CA 1.728 57.102 55.300 0.124 0.000 1.097 172 M CB -0.369 32.296 32.600 0.109 0.000 1.382 172 M HN 0.451 nan 8.290 nan 0.000 0.413 173 R N -1.276 119.124 120.500 -0.166 0.000 2.096 173 R HA -0.172 4.167 4.340 -0.001 0.000 0.240 173 R C 2.046 178.342 176.300 -0.006 0.000 1.139 173 R CA 2.075 58.065 56.100 -0.183 0.000 0.952 173 R CB -0.694 29.317 30.300 -0.482 0.000 0.854 173 R HN 0.428 nan 8.270 nan 0.000 0.436 174 F N -0.401 119.598 119.950 0.082 0.000 2.456 174 F HA -0.082 4.444 4.527 -0.001 0.000 0.298 174 F C 2.237 177.984 175.800 -0.088 0.000 1.104 174 F CA -0.117 57.893 58.000 0.016 0.000 1.435 174 F CB 0.018 39.046 39.000 0.048 0.000 1.078 174 F HN -0.168 nan 8.300 nan 0.000 0.546 175 V N -0.392 119.617 119.914 0.159 0.000 2.427 175 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 175 V C 2.033 178.130 176.094 0.005 0.000 1.051 175 V CA 1.746 64.103 62.300 0.094 0.000 1.048 175 V CB -0.761 31.193 31.823 0.218 0.000 0.666 175 V HN 0.389 nan 8.190 nan 0.000 0.456 176 Y N 0.249 120.521 120.300 -0.047 0.000 2.242 176 Y HA -0.251 4.298 4.550 -0.001 0.000 0.291 176 Y C 2.516 178.288 175.900 -0.214 0.000 1.137 176 Y CA 1.584 59.629 58.100 -0.091 0.000 1.181 176 Y CB -0.695 37.748 38.460 -0.028 0.000 0.989 176 Y HN 0.239 nan 8.280 nan 0.000 0.527 177 C N 0.324 119.453 119.300 -0.285 0.000 2.429 177 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 177 C C 3.079 177.789 174.990 -0.466 0.000 1.262 177 C CA 1.222 59.967 59.018 -0.455 0.000 1.733 177 C CB -1.738 25.961 27.740 -0.068 0.000 2.010 177 C HN 0.736 nan 8.230 nan 0.000 0.483 178 A N 0.427 122.948 122.820 -0.497 0.000 1.883 178 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 178 A C 2.264 179.595 177.584 -0.422 0.000 1.186 178 A CA 2.391 54.056 52.037 -0.620 0.000 0.624 178 A CB -0.873 17.311 19.000 -1.361 0.000 0.822 178 A HN 0.559 nan 8.150 nan 0.000 0.444 179 S N -0.895 114.618 115.700 -0.312 0.000 2.359 179 S HA -0.216 4.253 4.470 -0.001 0.000 0.224 179 S C 1.953 176.382 174.600 -0.285 0.000 1.035 179 S CA 1.493 59.619 58.200 -0.123 0.000 1.018 179 S CB -0.746 62.484 63.200 0.050 0.000 0.876 179 S HN 0.716 nan 8.310 nan 0.000 0.448 180 C N 1.238 120.252 119.300 -0.477 0.000 2.425 180 C HA 0.016 4.475 4.460 -0.001 0.000 0.277 180 C C 2.438 177.305 174.990 -0.204 0.000 1.280 180 C CA 0.252 59.029 59.018 -0.402 0.000 1.744 180 C CB -1.378 25.901 27.740 -0.767 0.000 1.989 180 C HN 0.547 nan 8.230 nan 0.000 0.491 181 I N -0.010 120.407 120.570 -0.256 0.000 2.142 181 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 181 I C 2.583 178.541 176.117 -0.265 0.000 1.078 181 I CA 1.470 62.661 61.300 -0.180 0.000 1.343 181 I CB -0.544 37.351 38.000 -0.175 0.000 1.046 181 I HN 0.357 nan 8.210 nan 0.000 0.405 182 C N -0.202 118.812 119.300 -0.476 0.000 2.413 182 C HA -0.233 4.226 4.460 -0.001 0.000 0.276 182 C C 2.799 177.262 174.990 -0.877 0.000 1.248 182 C CA 0.735 59.268 59.018 -0.809 0.000 1.742 182 C CB -1.055 25.860 27.740 -1.374 0.000 2.017 182 C HN 0.507 nan 8.230 nan 0.000 0.481 183 Y N 1.021 120.856 120.300 -0.774 0.000 2.145 183 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 183 Y C 2.508 178.373 175.900 -0.058 0.000 1.145 183 Y CA 1.800 59.720 58.100 -0.299 0.000 1.148 183 Y CB -0.386 38.044 38.460 -0.051 0.000 0.981 183 Y HN 0.235 nan 8.280 nan 0.000 0.507 184 M N -0.608 119.060 119.600 0.114 0.000 2.175 184 M HA -0.192 4.287 4.480 -0.001 0.000 0.264 184 M C 1.675 178.108 176.300 0.221 0.000 1.063 184 M CA 1.450 56.868 55.300 0.198 0.000 1.119 184 M CB -0.263 32.428 32.600 0.151 0.000 1.377 184 M HN 0.252 nan 8.290 nan 0.000 0.415 185 L N -0.041 121.210 121.223 0.046 0.000 2.599 185 L HA 0.031 4.371 4.340 -0.001 0.000 0.230 185 L C 0.437 177.290 176.870 -0.027 0.000 1.141 185 L CA -0.227 54.666 54.840 0.087 0.000 0.877 185 L CB -0.842 41.187 42.059 -0.050 0.000 1.009 185 L HN 0.421 nan 8.230 nan 0.000 0.447 186 N N 2.178 120.718 118.700 -0.266 0.000 2.707 186 N HA -0.269 4.471 4.740 -0.001 0.000 0.253 186 N C -0.520 174.854 175.510 -0.226 0.000 0.998 186 N CA 0.456 53.246 53.050 -0.434 0.000 0.751 186 N CB -0.907 37.074 38.487 -0.843 0.000 0.920 186 N HN 0.467 nan 8.380 nan 0.000 0.539 187 N N -0.011 118.512 118.700 -0.295 0.000 2.616 187 N HA 0.161 4.901 4.740 -0.001 0.000 0.281 187 N C -0.793 174.556 175.510 -0.269 0.000 1.145 187 N CA -0.512 52.440 53.050 -0.163 0.000 0.919 187 N CB 0.070 38.489 38.487 -0.114 0.000 1.509 187 N HN 0.265 nan 8.380 nan 0.000 0.537 188 W N 2.017 123.314 121.300 -0.005 0.000 3.400 188 W HA 0.161 4.821 4.660 -0.001 0.000 0.347 188 W C 1.835 178.368 176.519 0.022 0.000 1.218 188 W CA -0.158 57.196 57.345 0.016 0.000 1.837 188 W CB 0.117 29.592 29.460 0.025 0.000 1.067 188 W HN 0.644 nan 8.180 nan 0.000 0.701 189 S N -1.377 114.398 115.700 0.126 0.000 2.561 189 S HA 0.008 4.478 4.470 -0.001 0.000 0.225 189 S C 1.935 176.581 174.600 0.077 0.000 0.977 189 S CA 0.818 59.074 58.200 0.094 0.000 0.926 189 S CB -0.373 62.854 63.200 0.046 0.000 0.769 189 S HN 0.260 nan 8.310 nan 0.000 0.533 190 G N 1.392 110.223 108.800 0.053 0.000 2.679 190 G HA2 0.320 4.280 3.960 -0.001 0.000 0.212 190 G HA3 0.320 4.280 3.960 -0.001 0.000 0.212 190 G C 0.348 175.340 174.900 0.154 0.000 1.137 190 G CA 0.559 45.689 45.100 0.050 0.000 0.787 190 G HN 0.751 nan 8.290 nan 0.000 0.534 191 M N -2.396 117.332 119.600 0.213 0.000 2.644 191 M HA 0.478 4.957 4.480 -0.001 0.000 0.273 191 M C -2.187 174.246 176.300 0.221 0.000 1.253 191 M CA -1.038 54.444 55.300 0.304 0.000 0.852 191 M CB 2.071 34.962 32.600 0.484 0.000 1.708 191 M HN -0.176 nan 8.290 nan 0.000 0.471 192 D N 2.105 122.602 120.400 0.162 0.000 2.500 192 D HA 0.255 4.894 4.640 -0.001 0.000 0.219 192 D C 0.634 177.003 176.300 0.115 0.000 1.137 192 D CA -0.185 53.872 54.000 0.096 0.000 0.946 192 D CB 0.896 41.714 40.800 0.030 0.000 1.022 192 D HN 0.854 nan 8.370 nan 0.000 0.518 193 M N 2.753 122.430 119.600 0.129 0.000 2.144 193 M HA -0.264 4.215 4.480 -0.001 0.000 0.260 193 M C 2.001 178.325 176.300 0.040 0.000 1.067 193 M CA 1.515 56.871 55.300 0.093 0.000 1.095 193 M CB 0.181 32.788 32.600 0.013 0.000 1.365 193 M HN 0.189 nan 8.290 nan 0.000 0.406 194 K N 0.420 120.832 120.400 0.021 0.000 2.026 194 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 194 K C 1.764 178.374 176.600 0.016 0.000 1.048 194 K CA 1.993 58.281 56.287 0.002 0.000 0.929 194 K CB -0.394 32.105 32.500 -0.003 0.000 0.713 194 K HN 0.609 nan 8.250 nan 0.000 0.439 195 K N -0.497 119.920 120.400 0.028 0.000 2.155 195 K HA 0.081 4.401 4.320 -0.001 0.000 0.203 195 K C 2.375 179.021 176.600 0.076 0.000 1.052 195 K CA 1.040 57.347 56.287 0.033 0.000 0.948 195 K CB -0.285 32.215 32.500 -0.000 0.000 0.728 195 K HN 0.368 nan 8.250 nan 0.000 0.448 196 A N 1.475 124.357 122.820 0.104 0.000 1.898 196 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 196 A C 2.067 179.747 177.584 0.159 0.000 1.181 196 A CA 1.182 53.326 52.037 0.179 0.000 0.620 196 A CB -0.519 18.634 19.000 0.255 0.000 0.819 196 A HN 0.158 nan 8.150 nan 0.000 0.442 197 I N -0.575 120.040 120.570 0.074 0.000 2.286 197 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 197 I C 2.837 178.950 176.117 -0.006 0.000 1.115 197 I CA 1.471 62.772 61.300 0.001 0.000 1.392 197 I CB -0.229 37.734 38.000 -0.060 0.000 1.065 197 I HN 0.437 nan 8.210 nan 0.000 0.418 198 S N 0.211 115.926 115.700 0.025 0.000 2.368 198 S HA -0.274 4.196 4.470 -0.001 0.000 0.225 198 S C 2.186 176.814 174.600 0.047 0.000 1.030 198 S CA 1.381 59.592 58.200 0.019 0.000 0.999 198 S CB -0.442 62.777 63.200 0.032 0.000 0.844 198 S HN 0.490 nan 8.310 nan 0.000 0.459 199 Y N 1.768 122.069 120.300 0.000 0.000 2.181 199 Y HA -0.052 4.498 4.550 -0.001 0.000 0.288 199 Y C 1.951 177.864 175.900 0.021 0.000 1.146 199 Y CA 1.822 59.931 58.100 0.016 0.000 1.164 199 Y CB -0.390 38.092 38.460 0.036 0.000 0.982 199 Y HN 0.302 nan 8.280 nan 0.000 0.515 200 I N -0.267 120.364 120.570 0.102 0.000 2.226 200 I HA -0.338 3.831 4.170 -0.001 0.000 0.245 200 I C 2.561 178.677 176.117 -0.002 0.000 1.100 200 I CA 1.461 62.789 61.300 0.046 0.000 1.374 200 I CB -0.436 37.613 38.000 0.082 0.000 1.057 200 I HN 0.168 nan 8.210 nan 0.000 0.413 201 R N 0.576 121.051 120.500 -0.040 0.000 2.073 201 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 201 R C 2.368 178.664 176.300 -0.006 0.000 1.134 201 R CA 1.286 57.386 56.100 -0.001 0.000 0.952 201 R CB -0.280 29.973 30.300 -0.078 0.000 0.850 201 R HN 0.333 nan 8.270 nan 0.000 0.433 202 R N 0.379 120.825 120.500 -0.090 0.000 2.285 202 R HA -0.054 4.285 4.340 -0.001 0.000 0.213 202 R C 2.107 178.301 176.300 -0.177 0.000 1.068 202 R CA 1.335 57.361 56.100 -0.123 0.000 1.004 202 R CB -0.033 30.181 30.300 -0.143 0.000 0.873 202 R HN 0.249 nan 8.270 nan 0.000 0.467 203 S N -0.190 115.375 115.700 -0.226 0.000 2.562 203 S HA -0.009 4.461 4.470 -0.001 0.000 0.221 203 S C 0.914 175.416 174.600 -0.164 0.000 0.975 203 S CA -0.232 57.828 58.200 -0.233 0.000 0.918 203 S CB -0.023 63.011 63.200 -0.276 0.000 0.772 203 S HN 0.191 nan 8.310 nan 0.000 0.531 204 M N 3.140 122.673 119.600 -0.112 0.000 2.246 204 M HA 0.229 4.709 4.480 -0.001 0.000 0.350 204 M C 0.337 176.542 176.300 -0.159 0.000 1.406 204 M CA 0.009 55.219 55.300 -0.149 0.000 1.089 204 M CB 0.723 33.273 32.600 -0.084 0.000 1.782 204 M HN 0.318 nan 8.290 nan 0.000 0.457 205 S N 3.598 119.147 115.700 -0.250 0.000 2.681 205 S HA 0.193 4.662 4.470 -0.001 0.000 0.270 205 S C 0.757 175.218 174.600 -0.232 0.000 1.209 205 S CA -0.430 57.620 58.200 -0.251 0.000 0.988 205 S CB 0.500 63.455 63.200 -0.408 0.000 1.006 205 S HN 0.750 nan 8.310 nan 0.000 0.558 206 Y N 0.757 121.020 120.300 -0.063 0.000 2.403 206 Y HA 0.043 4.592 4.550 -0.001 0.000 0.291 206 Y C 1.474 177.362 175.900 -0.021 0.000 1.143 206 Y CA 1.332 59.411 58.100 -0.035 0.000 1.257 206 Y CB -0.792 37.659 38.460 -0.016 0.000 0.984 206 Y HN 0.639 nan 8.280 nan 0.000 0.550 207 D N -1.184 118.793 120.400 -0.705 0.000 2.340 207 D HA -0.047 4.592 4.640 -0.001 0.000 0.220 207 D C 0.200 176.398 176.300 -0.169 0.000 1.039 207 D CA 0.464 54.274 54.000 -0.316 0.000 0.866 207 D CB -0.619 39.990 40.800 -0.318 0.000 0.913 207 D HN 0.434 nan 8.370 nan 0.000 0.523 208 N N -1.082 117.447 118.700 -0.286 0.000 2.965 208 N HA -0.098 4.642 4.740 -0.001 0.000 0.232 208 N C 0.706 175.896 175.510 -0.533 0.000 0.913 208 N CA 1.172 54.047 53.050 -0.290 0.000 0.981 208 N CB -1.562 36.856 38.487 -0.115 0.000 1.077 208 N HN 0.495 nan 8.380 nan 0.000 0.589 209 G N -0.086 108.096 108.800 -1.029 0.000 2.543 209 G HA2 0.597 4.557 3.960 -0.001 0.000 0.290 209 G HA3 0.597 4.557 3.960 -0.001 0.000 0.290 209 G C -0.329 174.064 174.900 -0.845 0.000 1.310 209 G CA -0.336 43.832 45.100 -1.554 0.000 1.025 209 G HN 0.037 nan 8.290 nan 0.000 0.502 210 L N 0.210 121.013 121.223 -0.700 0.000 2.322 210 L HA 0.693 5.032 4.340 -0.001 0.000 0.281 210 L C 0.729 177.427 176.870 -0.287 0.000 1.014 210 L CA -0.605 54.013 54.840 -0.369 0.000 0.815 210 L CB 1.221 43.147 42.059 -0.222 0.000 1.247 210 L HN 0.716 nan 8.230 nan 0.000 0.421 211 A N 2.140 124.835 122.820 -0.208 0.000 2.263 211 A HA 0.514 4.834 4.320 -0.001 0.000 0.318 211 A C 0.755 178.283 177.584 -0.093 0.000 1.111 211 A CA -0.337 51.620 52.037 -0.133 0.000 0.901 211 A CB 0.600 19.528 19.000 -0.121 0.000 1.280 211 A HN 0.698 nan 8.150 nan 0.000 0.503 212 Q N -0.605 119.153 119.800 -0.070 0.000 2.291 212 Q HA 0.097 4.436 4.340 -0.001 0.000 0.205 212 Q C 0.736 176.760 176.000 0.041 0.000 0.970 212 Q CA 1.332 57.116 55.803 -0.033 0.000 0.876 212 Q CB -0.048 28.651 28.738 -0.066 0.000 0.935 212 Q HN 0.914 nan 8.270 nan 0.000 0.455 213 G N -1.376 107.400 108.800 -0.040 0.000 2.523 213 G HA2 0.505 4.465 3.960 -0.001 0.000 0.291 213 G HA3 0.505 4.465 3.960 -0.001 0.000 0.291 213 G C -1.544 173.267 174.900 -0.148 0.000 1.450 213 G CA -0.410 44.629 45.100 -0.102 0.000 0.790 213 G HN 0.131 nan 8.290 nan 0.000 0.496 214 A N -0.724 121.978 122.820 -0.196 0.000 2.567 214 A HA 0.514 4.833 4.320 -0.001 0.000 0.240 214 A C 1.793 179.345 177.584 -0.054 0.000 1.053 214 A CA 1.869 53.831 52.037 -0.126 0.000 0.755 214 A CB -0.370 18.565 19.000 -0.108 0.000 0.978 214 A HN 2.863 nan 8.150 nan 0.000 0.507 215 G N 0.912 109.691 108.800 -0.035 0.000 2.304 215 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.252 215 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.252 215 G C 0.206 175.113 174.900 0.012 0.000 1.014 215 G CA 0.405 45.507 45.100 0.003 0.000 0.619 215 G HN 0.785 nan 8.290 nan 0.000 0.525 216 L N 1.292 122.507 121.223 -0.013 0.000 2.476 216 L HA 0.470 4.809 4.340 -0.001 0.000 0.255 216 L C 1.065 177.927 176.870 -0.014 0.000 1.218 216 L CA -0.506 54.330 54.840 -0.007 0.000 0.819 216 L CB 0.595 42.642 42.059 -0.020 0.000 1.119 216 L HN 0.475 nan 8.230 nan 0.000 0.485 217 E N 0.320 120.523 120.200 0.005 0.000 2.324 217 E HA 0.115 4.464 4.350 -0.001 0.000 0.271 217 E C -0.297 176.288 176.600 -0.025 0.000 1.028 217 E CA -0.427 55.978 56.400 0.007 0.000 0.890 217 E CB 0.682 30.412 29.700 0.050 0.000 1.004 217 E HN 0.635 nan 8.360 nan 0.000 0.431 218 S N 4.466 120.098 115.700 -0.113 0.000 2.563 218 S HA 0.016 4.485 4.470 -0.001 0.000 0.284 218 S C -0.178 174.426 174.600 0.007 0.000 1.331 218 S CA -0.384 57.678 58.200 -0.231 0.000 1.047 218 S CB 0.820 63.652 63.200 -0.615 0.000 0.859 218 S HN 0.672 nan 8.310 nan 0.000 0.514 219 H N 0.567 119.554 119.070 -0.138 0.000 2.974 219 H HA 0.358 4.913 4.556 -0.001 0.000 0.366 219 H C 1.116 176.540 175.328 0.159 0.000 1.155 219 H CA 0.002 56.092 56.048 0.070 0.000 1.186 219 H CB 1.561 31.317 29.762 -0.010 0.000 1.799 219 H HN 0.725 nan 8.280 nan 0.000 0.541 220 G N 1.860 110.682 108.800 0.037 0.000 2.442 220 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 220 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 220 G C 1.441 176.525 174.900 0.306 0.000 1.141 220 G CA 0.871 46.138 45.100 0.278 0.000 0.763 220 G HN 0.654 nan 8.290 nan 0.000 0.554 221 G N 0.867 109.897 108.800 0.383 0.000 2.404 221 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.215 221 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.215 221 G C 2.210 177.088 174.900 -0.038 0.000 1.174 221 G CA 1.758 46.792 45.100 -0.110 0.000 0.780 221 G HN 0.647 nan 8.290 nan 0.000 0.537 222 S N -0.029 115.708 115.700 0.062 0.000 2.428 222 S HA -0.062 4.408 4.470 -0.001 0.000 0.230 222 S C 2.200 176.796 174.600 -0.006 0.000 1.014 222 S CA 1.737 59.927 58.200 -0.017 0.000 0.957 222 S CB -0.513 62.658 63.200 -0.047 0.000 0.784 222 S HN 0.245 nan 8.310 nan 0.000 0.499 223 T N 2.041 116.605 114.554 0.016 0.000 2.777 223 T HA 0.026 4.375 4.350 -0.001 0.000 0.266 223 T C 1.259 175.978 174.700 0.032 0.000 1.040 223 T CA 1.360 63.446 62.100 -0.024 0.000 1.141 223 T CB -0.530 68.322 68.868 -0.028 0.000 0.868 223 T HN 0.500 nan 8.240 nan 0.000 0.444 224 F N 1.510 121.456 119.950 -0.006 0.000 2.102 224 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 224 F C 2.430 178.181 175.800 -0.081 0.000 1.105 224 F CA 0.744 58.731 58.000 -0.021 0.000 1.239 224 F CB -0.889 38.145 39.000 0.056 0.000 0.991 224 F HN 0.147 nan 8.300 nan 0.000 0.474 225 C N 1.008 120.186 119.300 -0.203 0.000 2.413 225 C HA -0.124 4.335 4.460 -0.001 0.000 0.276 225 C C 3.098 178.003 174.990 -0.141 0.000 1.248 225 C CA 1.341 60.191 59.018 -0.279 0.000 1.742 225 C CB -1.972 25.743 27.740 -0.043 0.000 2.017 225 C HN 0.755 nan 8.230 nan 0.000 0.481 226 G N 0.431 109.191 108.800 -0.066 0.000 2.414 226 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.215 226 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.215 226 G C 1.385 176.286 174.900 0.001 0.000 1.188 226 G CA 0.680 45.789 45.100 0.016 0.000 0.783 226 G HN 0.356 nan 8.290 nan 0.000 0.537 227 I N 2.043 122.582 120.570 -0.051 0.000 2.179 227 I HA -0.127 4.042 4.170 -0.001 0.000 0.242 227 I C 3.267 179.326 176.117 -0.096 0.000 1.088 227 I CA 1.245 62.528 61.300 -0.028 0.000 1.357 227 I CB -1.355 36.624 38.000 -0.036 0.000 1.051 227 I HN 0.258 nan 8.210 nan 0.000 0.409 228 A N 0.196 122.834 122.820 -0.303 0.000 1.933 228 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 228 A C 2.604 180.180 177.584 -0.013 0.000 1.175 228 A CA 2.039 53.916 52.037 -0.267 0.000 0.628 228 A CB -0.729 17.815 19.000 -0.761 0.000 0.814 228 A HN 0.411 nan 8.150 nan 0.000 0.444 229 S N -0.148 115.580 115.700 0.046 0.000 2.356 229 S HA -0.105 4.364 4.470 -0.001 0.000 0.223 229 S C 1.837 176.487 174.600 0.082 0.000 1.032 229 S CA 1.498 59.773 58.200 0.125 0.000 1.005 229 S CB -0.461 62.826 63.200 0.144 0.000 0.867 229 S HN 0.525 nan 8.310 nan 0.000 0.449 230 L N 0.591 121.839 121.223 0.041 0.000 2.046 230 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 230 L C 2.576 179.451 176.870 0.010 0.000 1.077 230 L CA 0.880 55.724 54.840 0.007 0.000 0.747 230 L CB -0.744 41.322 42.059 0.013 0.000 0.896 230 L HN 0.422 nan 8.230 nan 0.000 0.432 231 C N -0.580 118.738 119.300 0.031 0.000 2.425 231 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 231 C C 2.655 177.685 174.990 0.067 0.000 1.280 231 C CA 0.173 59.218 59.018 0.045 0.000 1.744 231 C CB -0.696 27.073 27.740 0.048 0.000 1.989 231 C HN 0.394 nan 8.230 nan 0.000 0.491 232 L N 0.156 121.423 121.223 0.074 0.000 2.141 232 L HA -0.039 4.300 4.340 -0.001 0.000 0.209 232 L C 2.303 179.344 176.870 0.285 0.000 1.094 232 L CA 1.798 56.717 54.840 0.132 0.000 0.763 232 L CB -0.660 41.477 42.059 0.131 0.000 0.908 232 L HN 0.357 nan 8.230 nan 0.000 0.437 233 M N -1.593 118.016 119.600 0.015 0.000 2.558 233 M HA 0.195 4.674 4.480 -0.001 0.000 0.255 233 M C 1.190 177.363 176.300 -0.212 0.000 1.113 233 M CA 0.719 55.782 55.300 -0.395 0.000 1.097 233 M CB -0.126 32.190 32.600 -0.475 0.000 1.426 233 M HN 0.317 nan 8.290 nan 0.000 0.488 234 G N 2.224 110.997 108.800 -0.044 0.000 2.272 234 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.280 234 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.280 234 G C 0.207 175.077 174.900 -0.051 0.000 1.067 234 G CA 0.300 45.392 45.100 -0.013 0.000 0.902 234 G HN 0.573 nan 8.290 nan 0.000 0.500 235 K N -0.710 119.652 120.400 -0.063 0.000 2.619 235 K HA 0.354 4.674 4.320 -0.001 0.000 0.201 235 K C 1.917 178.485 176.600 -0.054 0.000 1.090 235 K CA -0.525 55.717 56.287 -0.074 0.000 1.063 235 K CB 0.503 32.930 32.500 -0.121 0.000 0.810 235 K HN 0.317 nan 8.250 nan 0.000 0.506 236 L N 1.647 122.866 121.223 -0.007 0.000 1.971 236 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 236 L C 1.889 178.791 176.870 0.053 0.000 1.072 236 L CA 1.824 56.690 54.840 0.044 0.000 0.758 236 L CB 0.008 42.114 42.059 0.079 0.000 0.889 236 L HN 0.329 nan 8.230 nan 0.000 0.433 237 E N -0.359 119.867 120.200 0.043 0.000 2.160 237 E HA -0.313 4.037 4.350 -0.001 0.000 0.195 237 E C 1.873 178.483 176.600 0.017 0.000 0.991 237 E CA 1.489 57.916 56.400 0.045 0.000 0.810 237 E CB -0.213 29.508 29.700 0.033 0.000 0.742 237 E HN 0.621 nan 8.360 nan 0.000 0.466 238 E N 0.706 120.894 120.200 -0.020 0.000 2.216 238 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 238 E C 1.911 178.457 176.600 -0.089 0.000 0.988 238 E CA 0.494 56.867 56.400 -0.046 0.000 0.834 238 E CB 0.404 30.070 29.700 -0.058 0.000 0.772 238 E HN 0.020 nan 8.360 nan 0.000 0.479 239 V N 0.231 120.052 119.914 -0.155 0.000 2.599 239 V HA 0.063 4.183 4.120 -0.001 0.000 0.245 239 V C 0.597 176.454 176.094 -0.395 0.000 1.046 239 V CA 0.823 62.921 62.300 -0.336 0.000 1.065 239 V CB -0.062 31.440 31.823 -0.535 0.000 0.703 239 V HN 0.097 nan 8.190 nan 0.000 0.464 240 F N 0.546 120.489 119.950 -0.012 0.000 2.469 240 F HA 0.492 5.019 4.527 -0.001 0.000 0.332 240 F C 0.872 176.670 175.800 -0.004 0.000 1.103 240 F CA -0.770 57.223 58.000 -0.011 0.000 0.979 240 F CB 1.644 40.637 39.000 -0.013 0.000 1.137 240 F HN -0.020 nan 8.300 nan 0.000 0.463 241 S N 0.982 116.807 115.700 0.208 0.000 2.608 241 S HA 0.061 4.530 4.470 -0.001 0.000 0.261 241 S C 1.103 175.762 174.600 0.097 0.000 1.314 241 S CA -0.420 57.847 58.200 0.112 0.000 0.992 241 S CB 1.195 64.444 63.200 0.081 0.000 0.935 241 S HN 0.877 nan 8.310 nan 0.000 0.564 242 E N 0.746 120.984 120.200 0.064 0.000 2.077 242 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 242 E C 1.962 178.584 176.600 0.037 0.000 0.989 242 E CA 1.206 57.636 56.400 0.050 0.000 0.800 242 E CB -0.184 29.539 29.700 0.039 0.000 0.746 242 E HN 0.741 nan 8.360 nan 0.000 0.452 243 K N 0.501 120.921 120.400 0.034 0.000 2.057 243 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 243 K C 1.962 178.566 176.600 0.008 0.000 1.049 243 K CA 1.716 58.016 56.287 0.021 0.000 0.931 243 K CB -0.006 32.507 32.500 0.023 0.000 0.714 243 K HN 0.170 nan 8.250 nan 0.000 0.440 244 E N 0.607 120.817 120.200 0.015 0.000 2.051 244 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 244 E C 2.120 178.650 176.600 -0.117 0.000 0.991 244 E CA 1.229 57.605 56.400 -0.041 0.000 0.799 244 E CB -0.064 29.658 29.700 0.037 0.000 0.748 244 E HN 0.271 nan 8.360 nan 0.000 0.449 245 L N 0.938 122.131 121.223 -0.051 0.000 2.131 245 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 245 L C 1.956 178.810 176.870 -0.028 0.000 1.092 245 L CA 1.145 55.952 54.840 -0.054 0.000 0.759 245 L CB -0.452 41.625 42.059 0.030 0.000 0.903 245 L HN 0.200 nan 8.230 nan 0.000 0.435 246 N N -0.361 118.335 118.700 -0.006 0.000 2.188 246 N HA -0.152 4.588 4.740 -0.001 0.000 0.184 246 N C 1.909 177.423 175.510 0.007 0.000 1.018 246 N CA 0.790 53.846 53.050 0.010 0.000 0.858 246 N CB -0.008 38.486 38.487 0.012 0.000 0.989 246 N HN 0.290 nan 8.380 nan 0.000 0.426 247 R N 0.719 121.210 120.500 -0.015 0.000 2.075 247 R HA 0.013 4.352 4.340 -0.001 0.000 0.232 247 R C 2.123 178.427 176.300 0.006 0.000 1.126 247 R CA 0.884 56.980 56.100 -0.007 0.000 0.963 247 R CB -0.256 30.023 30.300 -0.034 0.000 0.858 247 R HN 0.260 nan 8.270 nan 0.000 0.435 248 I N 1.082 121.612 120.570 -0.067 0.000 2.226 248 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 248 I C 2.086 178.253 176.117 0.084 0.000 1.100 248 I CA 1.431 62.694 61.300 -0.060 0.000 1.374 248 I CB -0.224 37.647 38.000 -0.216 0.000 1.057 248 I HN 0.132 nan 8.210 nan 0.000 0.413 249 K N 0.408 120.845 120.400 0.062 0.000 2.057 249 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 249 K C 2.254 178.927 176.600 0.121 0.000 1.049 249 K CA 1.383 57.731 56.287 0.102 0.000 0.931 249 K CB -0.228 32.322 32.500 0.084 0.000 0.714 249 K HN 0.067 nan 8.250 nan 0.000 0.440 250 R N 0.593 121.153 120.500 0.099 0.000 2.083 250 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 250 R C 1.865 178.232 176.300 0.112 0.000 1.137 250 R CA 1.698 57.848 56.100 0.083 0.000 0.951 250 R CB -0.796 29.542 30.300 0.064 0.000 0.851 250 R HN 0.390 nan 8.270 nan 0.000 0.434 251 W N -0.115 121.173 121.300 -0.019 0.000 2.355 251 W HA -0.230 4.430 4.660 -0.001 0.000 0.309 251 W C 2.048 178.577 176.519 0.017 0.000 1.206 251 W CA 1.768 59.100 57.345 -0.021 0.000 1.284 251 W CB -0.563 28.861 29.460 -0.060 0.000 1.145 251 W HN 0.163 nan 8.180 nan 0.000 0.502 252 C N -0.183 119.318 119.300 0.336 0.000 2.436 252 C HA -0.208 4.252 4.460 -0.001 0.000 0.277 252 C C 2.673 177.715 174.990 0.088 0.000 1.241 252 C CA 1.220 60.375 59.018 0.228 0.000 1.721 252 C CB -1.548 26.362 27.740 0.283 0.000 2.043 252 C HN 0.453 nan 8.230 nan 0.000 0.472 253 I N 0.540 121.172 120.570 0.103 0.000 2.700 253 I HA -0.168 4.001 4.170 -0.001 0.000 0.261 253 I C 2.018 178.122 176.117 -0.021 0.000 1.219 253 I CA 1.200 62.556 61.300 0.093 0.000 1.463 253 I CB -0.078 37.978 38.000 0.094 0.000 1.092 253 I HN 0.281 nan 8.210 nan 0.000 0.452 254 M N -0.260 119.277 119.600 -0.105 0.000 2.619 254 M HA -0.017 4.462 4.480 -0.001 0.000 0.251 254 M C 1.656 177.809 176.300 -0.246 0.000 1.106 254 M CA 0.847 56.039 55.300 -0.180 0.000 1.086 254 M CB -0.847 31.627 32.600 -0.210 0.000 1.465 254 M HN 0.166 nan 8.290 nan 0.000 0.506 255 R N 0.238 120.604 120.500 -0.223 0.000 2.236 255 R HA 0.055 4.394 4.340 -0.001 0.000 0.208 255 R C 0.857 176.897 176.300 -0.434 0.000 1.036 255 R CA 0.171 56.144 56.100 -0.213 0.000 1.001 255 R CB -0.490 29.814 30.300 0.005 0.000 0.896 255 R HN 0.533 nan 8.270 nan 0.000 0.464 256 Q N 1.138 120.650 119.800 -0.479 0.000 2.295 256 Q HA 0.007 4.346 4.340 -0.001 0.000 0.259 256 Q C 0.192 175.838 176.000 -0.589 0.000 0.976 256 Q CA -0.028 55.258 55.803 -0.861 0.000 0.923 256 Q CB 0.921 29.125 28.738 -0.890 0.000 1.185 256 Q HN -0.016 nan 8.270 nan 0.000 0.410 257 Q N 2.697 122.147 119.800 -0.584 0.000 2.462 257 Q HA 0.097 4.436 4.340 -0.001 0.000 0.224 257 Q C 0.254 176.073 176.000 -0.301 0.000 0.911 257 Q CA 1.479 57.038 55.803 -0.406 0.000 0.925 257 Q CB 0.551 29.046 28.738 -0.405 0.000 1.063 257 Q HN 0.864 nan 8.270 nan 0.000 0.572 258 N N -1.169 117.334 118.700 -0.327 0.000 2.529 258 N HA 0.069 4.809 4.740 -0.001 0.000 0.328 258 N C 0.793 176.174 175.510 -0.215 0.000 0.606 258 N CA 0.368 53.304 53.050 -0.189 0.000 1.182 258 N CB -0.215 38.217 38.487 -0.091 0.000 1.946 258 N HN 0.097 nan 8.380 nan 0.000 1.584 259 G N -0.950 107.661 108.800 -0.315 0.000 2.641 259 G HA2 0.568 4.528 3.960 -0.001 0.000 0.239 259 G HA3 0.568 4.528 3.960 -0.001 0.000 0.239 259 G C -1.447 173.252 174.900 -0.335 0.000 1.402 259 G CA -0.302 44.652 45.100 -0.244 0.000 1.046 259 G HN 0.133 nan 8.290 nan 0.000 0.565 260 Y N -0.673 119.548 120.300 -0.130 0.000 2.485 260 Y HA 0.451 5.001 4.550 -0.001 0.000 0.345 260 Y C 0.619 176.519 175.900 0.000 0.000 0.998 260 Y CA -0.834 57.222 58.100 -0.074 0.000 1.059 260 Y CB 1.811 40.312 38.460 0.069 0.000 1.234 260 Y HN 0.721 nan 8.280 nan 0.000 0.461 261 H N -1.485 117.571 119.070 -0.025 0.000 2.651 261 H HA 0.629 5.185 4.556 -0.001 0.000 0.353 261 H C 0.393 175.407 175.328 -0.525 0.000 1.178 261 H CA -0.927 54.993 56.048 -0.212 0.000 1.224 261 H CB 2.039 31.683 29.762 -0.195 0.000 1.702 261 H HN 0.815 nan 8.280 nan 0.000 0.550 262 G N 0.190 108.455 108.800 -0.892 0.000 2.744 262 G HA2 0.125 4.085 3.960 -0.001 0.000 0.211 262 G HA3 0.125 4.085 3.960 -0.001 0.000 0.211 262 G C 0.385 174.851 174.900 -0.724 0.000 1.146 262 G CA -0.223 44.139 45.100 -1.230 0.000 0.787 262 G HN 0.547 nan 8.290 nan 0.000 0.534 263 R N -0.724 119.345 120.500 -0.718 0.000 2.680 263 R HA 0.326 4.665 4.340 -0.001 0.000 0.269 263 R C -3.129 172.654 176.300 -0.862 0.000 1.026 263 R CA -1.854 53.933 56.100 -0.523 0.000 0.889 263 R CB 1.889 32.042 30.300 -0.244 0.000 1.241 263 R HN -0.149 nan 8.270 nan 0.000 0.463 264 P HA -0.053 nan 4.420 nan 0.000 0.265 264 P C -0.541 176.599 177.300 -0.267 0.000 1.187 264 P CA 0.420 63.302 63.100 -0.364 0.000 0.766 264 P CB 0.333 31.950 31.700 -0.138 0.000 0.820 265 N N -0.656 117.969 118.700 -0.125 0.000 2.741 265 N HA -0.166 4.574 4.740 -0.001 0.000 0.251 265 N C -0.352 175.121 175.510 -0.063 0.000 1.112 265 N CA 1.274 54.294 53.050 -0.050 0.000 0.750 265 N CB -0.761 37.705 38.487 -0.035 0.000 1.119 265 N HN 0.490 nan 8.380 nan 0.000 0.561 266 K N 0.595 120.916 120.400 -0.132 0.000 2.208 266 K HA 0.480 4.799 4.320 -0.001 0.000 0.247 266 K C -2.194 174.447 176.600 0.068 0.000 0.953 266 K CA -1.449 54.798 56.287 -0.067 0.000 0.837 266 K CB 1.820 34.218 32.500 -0.170 0.000 1.131 266 K HN -0.083 nan 8.250 nan 0.000 0.431 267 P HA 0.008 nan 4.420 nan 0.000 0.271 267 P C 0.170 177.578 177.300 0.180 0.000 1.218 267 P CA -0.432 62.719 63.100 0.086 0.000 0.780 267 P CB 0.490 32.196 31.700 0.010 0.000 0.901 268 V N -0.895 119.065 119.914 0.075 0.000 3.096 268 V HA 0.348 4.468 4.120 -0.001 0.000 0.306 268 V C 0.075 176.358 176.094 0.316 0.000 1.088 268 V CA 0.042 62.367 62.300 0.041 0.000 1.129 268 V CB 0.423 32.020 31.823 -0.376 0.000 1.014 268 V HN 0.618 nan 8.190 nan 0.000 0.486 269 D N 1.565 122.189 120.400 0.374 0.000 2.970 269 D HA 0.307 4.947 4.640 -0.001 0.000 0.230 269 D C 0.800 177.411 176.300 0.518 0.000 1.276 269 D CA -0.024 54.288 54.000 0.519 0.000 0.910 269 D CB 2.228 43.378 40.800 0.583 0.000 1.590 269 D HN 0.649 nan 8.370 nan 0.000 0.551 270 T N 1.917 116.804 114.554 0.555 0.000 2.649 270 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 270 T C 2.017 176.862 174.700 0.243 0.000 1.036 270 T CA 2.366 64.737 62.100 0.452 0.000 1.157 270 T CB -0.626 68.441 68.868 0.332 0.000 0.861 270 T HN 0.787 nan 8.240 nan 0.000 0.445 271 C N 0.242 119.667 119.300 0.208 0.000 2.409 271 C HA -0.042 4.417 4.460 -0.001 0.000 0.284 271 C C 2.187 176.930 174.990 -0.411 0.000 1.354 271 C CA -0.218 58.679 59.018 -0.201 0.000 1.787 271 C CB -2.130 25.396 27.740 -0.355 0.000 1.900 271 C HN 0.508 nan 8.230 nan 0.000 0.520 272 Y N 1.764 122.157 120.300 0.156 0.000 2.561 272 Y HA 0.024 4.573 4.550 -0.001 0.000 0.291 272 Y C 2.811 178.662 175.900 -0.082 0.000 1.141 272 Y CA 1.309 59.502 58.100 0.155 0.000 1.303 272 Y CB -0.509 38.088 38.460 0.228 0.000 1.015 272 Y HN 0.329 nan 8.280 nan 0.000 0.547 273 S N -0.416 115.284 115.700 -0.001 0.000 2.442 273 S HA -0.160 4.310 4.470 -0.001 0.000 0.236 273 S C 1.650 176.047 174.600 -0.338 0.000 1.007 273 S CA 1.145 59.250 58.200 -0.159 0.000 0.965 273 S CB -0.350 62.862 63.200 0.019 0.000 0.773 273 S HN 0.551 nan 8.310 nan 0.000 0.504 274 F N 0.133 119.791 119.950 -0.486 0.000 2.315 274 F HA 0.194 4.720 4.527 -0.001 0.000 0.284 274 F C 1.590 177.031 175.800 -0.599 0.000 1.049 274 F CA 0.127 57.766 58.000 -0.603 0.000 1.323 274 F CB -0.675 37.907 39.000 -0.697 0.000 1.113 274 F HN 0.162 nan 8.300 nan 0.000 0.544 275 W N 0.441 121.344 121.300 -0.662 0.000 2.302 275 W HA -0.249 4.411 4.660 -0.001 0.000 0.320 275 W C 2.339 178.631 176.519 -0.378 0.000 1.241 275 W CA 1.644 58.587 57.345 -0.670 0.000 1.264 275 W CB -0.966 28.254 29.460 -0.401 0.000 1.154 275 W HN -0.154 nan 8.180 nan 0.000 0.483 276 V N 0.165 120.076 119.914 -0.005 0.000 2.446 276 V HA -0.068 4.052 4.120 -0.001 0.000 0.244 276 V C 2.376 178.321 176.094 -0.248 0.000 1.039 276 V CA 1.885 64.170 62.300 -0.025 0.000 1.045 276 V CB -1.506 30.338 31.823 0.035 0.000 0.681 276 V HN 0.374 nan 8.190 nan 0.000 0.459 277 G N 0.132 108.601 108.800 -0.551 0.000 2.440 277 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 277 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 277 G C 1.734 176.231 174.900 -0.672 0.000 1.154 277 G CA 1.176 45.884 45.100 -0.652 0.000 0.767 277 G HN 0.595 nan 8.290 nan 0.000 0.552 278 A N 0.097 122.496 122.820 -0.702 0.000 1.969 278 A HA 0.043 4.362 4.320 -0.001 0.000 0.218 278 A C 2.529 180.007 177.584 -0.176 0.000 1.169 278 A CA 2.324 54.026 52.037 -0.560 0.000 0.635 278 A CB -0.716 17.676 19.000 -1.014 0.000 0.810 278 A HN 0.308 nan 8.150 nan 0.000 0.445 279 T N 0.501 115.024 114.554 -0.052 0.000 2.777 279 T HA -0.056 4.294 4.350 -0.001 0.000 0.266 279 T C 1.799 176.527 174.700 0.047 0.000 1.040 279 T CA 1.371 63.508 62.100 0.061 0.000 1.141 279 T CB -0.362 68.587 68.868 0.135 0.000 0.868 279 T HN 0.358 nan 8.240 nan 0.000 0.444 280 L N 0.608 121.863 121.223 0.053 0.000 2.083 280 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 280 L C 2.631 179.586 176.870 0.142 0.000 1.083 280 L CA 1.157 56.089 54.840 0.153 0.000 0.752 280 L CB -0.395 41.847 42.059 0.306 0.000 0.899 280 L HN 0.165 nan 8.230 nan 0.000 0.433 281 K N 0.743 121.156 120.400 0.023 0.000 2.057 281 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 281 K C 1.959 178.576 176.600 0.029 0.000 1.049 281 K CA 1.437 57.733 56.287 0.015 0.000 0.931 281 K CB -0.270 32.133 32.500 -0.162 0.000 0.714 281 K HN 0.167 nan 8.250 nan 0.000 0.440 282 L N 0.278 121.512 121.223 0.017 0.000 2.141 282 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 282 L C 1.727 178.628 176.870 0.052 0.000 1.094 282 L CA 0.807 55.667 54.840 0.033 0.000 0.763 282 L CB -0.225 41.851 42.059 0.028 0.000 0.908 282 L HN 0.177 nan 8.230 nan 0.000 0.437 283 L N -0.476 120.788 121.223 0.069 0.000 2.612 283 L HA 0.031 4.370 4.340 -0.001 0.000 0.230 283 L C 0.563 177.491 176.870 0.097 0.000 1.140 283 L CA 0.059 54.949 54.840 0.082 0.000 0.896 283 L CB -0.248 41.865 42.059 0.090 0.000 1.065 283 L HN 0.200 nan 8.230 nan 0.000 0.447 284 K N 0.560 121.014 120.400 0.090 0.000 3.069 284 K HA -0.203 4.116 4.320 -0.001 0.000 0.267 284 K C 0.632 177.286 176.600 0.090 0.000 1.082 284 K CA 1.035 57.371 56.287 0.081 0.000 0.782 284 K CB -1.604 30.937 32.500 0.068 0.000 1.230 284 K HN 0.617 nan 8.250 nan 0.000 0.488 285 I N -4.684 115.969 120.570 0.139 0.000 4.160 285 I HA 0.173 4.343 4.170 -0.001 0.000 0.325 285 I C 1.268 177.478 176.117 0.155 0.000 1.455 285 I CA -0.665 60.740 61.300 0.176 0.000 1.142 285 I CB 0.084 38.280 38.000 0.327 0.000 1.262 285 I HN -0.009 nan 8.210 nan 0.000 0.483 286 F N 3.482 123.452 119.950 0.034 0.000 2.216 286 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 286 F C 2.535 178.423 175.800 0.147 0.000 1.085 286 F CA 2.381 60.435 58.000 0.091 0.000 1.326 286 F CB -0.105 38.923 39.000 0.046 0.000 1.027 286 F HN 0.366 nan 8.300 nan 0.000 0.497 287 Q N -1.364 118.371 119.800 -0.108 0.000 2.297 287 Q HA -0.254 4.086 4.340 -0.001 0.000 0.208 287 Q C 1.215 176.958 176.000 -0.430 0.000 0.981 287 Q CA 1.983 57.596 55.803 -0.318 0.000 0.876 287 Q CB -1.094 27.360 28.738 -0.472 0.000 0.921 287 Q HN 0.618 nan 8.270 nan 0.000 0.446 288 Y N 2.068 122.319 120.300 -0.082 0.000 2.466 288 Y HA 0.111 4.661 4.550 -0.001 0.000 0.272 288 Y C 1.237 177.079 175.900 -0.096 0.000 1.169 288 Y CA -0.070 57.976 58.100 -0.090 0.000 1.285 288 Y CB 0.489 38.927 38.460 -0.037 0.000 1.078 288 Y HN 0.180 nan 8.280 nan 0.000 0.523 289 T N -1.795 112.749 114.554 -0.018 0.000 2.824 289 T HA 0.078 4.427 4.350 -0.001 0.000 0.277 289 T C 0.073 174.782 174.700 0.015 0.000 0.975 289 T CA -0.967 61.132 62.100 -0.003 0.000 0.966 289 T CB 1.189 70.038 68.868 -0.032 0.000 1.054 289 T HN 0.090 nan 8.240 nan 0.000 0.533 290 N N 0.700 119.424 118.700 0.041 0.000 2.437 290 N HA 0.151 4.891 4.740 -0.001 0.000 0.243 290 N C 0.420 176.056 175.510 0.211 0.000 1.041 290 N CA -0.507 52.580 53.050 0.061 0.000 0.940 290 N CB -0.179 38.308 38.487 0.001 0.000 1.133 290 N HN 0.719 nan 8.380 nan 0.000 0.506 291 F N 1.132 121.026 119.950 -0.092 0.000 2.113 291 F HA -0.131 4.396 4.527 -0.001 0.000 0.297 291 F C 2.351 178.154 175.800 0.006 0.000 1.103 291 F CA 0.414 58.387 58.000 -0.046 0.000 1.248 291 F CB 0.208 39.178 39.000 -0.051 0.000 0.999 291 F HN 0.511 nan 8.300 nan 0.000 0.475 292 E N 1.514 121.836 120.200 0.202 0.000 2.058 292 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 292 E C 1.920 178.578 176.600 0.097 0.000 0.997 292 E CA 1.505 57.978 56.400 0.121 0.000 0.801 292 E CB -0.133 29.613 29.700 0.078 0.000 0.746 292 E HN 0.403 nan 8.360 nan 0.000 0.450 293 K N 0.342 120.789 120.400 0.078 0.000 2.097 293 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 293 K C 2.104 178.766 176.600 0.103 0.000 1.050 293 K CA 1.261 57.587 56.287 0.065 0.000 0.938 293 K CB -0.201 32.306 32.500 0.012 0.000 0.718 293 K HN 0.034 nan 8.250 nan 0.000 0.442 294 N N 1.706 120.474 118.700 0.112 0.000 2.080 294 N HA -0.185 4.555 4.740 -0.001 0.000 0.189 294 N C 1.754 177.368 175.510 0.173 0.000 1.036 294 N CA 1.388 54.544 53.050 0.176 0.000 0.846 294 N CB -0.051 38.579 38.487 0.238 0.000 1.015 294 N HN 0.073 nan 8.380 nan 0.000 0.423 295 R N 0.124 120.689 120.500 0.108 0.000 2.091 295 R HA -0.128 4.212 4.340 -0.001 0.000 0.238 295 R C 1.979 178.333 176.300 0.091 0.000 1.136 295 R CA 1.849 57.990 56.100 0.069 0.000 0.959 295 R CB -0.499 29.830 30.300 0.050 0.000 0.856 295 R HN 0.326 nan 8.270 nan 0.000 0.437 296 N N -0.683 118.080 118.700 0.105 0.000 2.104 296 N HA -0.251 4.489 4.740 -0.001 0.000 0.190 296 N C 1.665 177.235 175.510 0.100 0.000 1.024 296 N CA 1.580 54.688 53.050 0.096 0.000 0.853 296 N CB -0.284 38.258 38.487 0.092 0.000 1.008 296 N HN 0.347 nan 8.380 nan 0.000 0.424 297 Y N 0.906 121.249 120.300 0.071 0.000 2.133 297 Y HA -0.058 4.492 4.550 -0.001 0.000 0.287 297 Y C 1.922 177.894 175.900 0.121 0.000 1.134 297 Y CA 1.554 59.707 58.100 0.089 0.000 1.133 297 Y CB -0.395 38.115 38.460 0.083 0.000 0.987 297 Y HN 0.111 nan 8.280 nan 0.000 0.502 298 I N -0.035 120.555 120.570 0.034 0.000 2.118 298 I HA -0.379 3.791 4.170 -0.001 0.000 0.241 298 I C 2.355 178.510 176.117 0.063 0.000 1.070 298 I CA 1.697 62.985 61.300 -0.020 0.000 1.327 298 I CB -0.619 37.355 38.000 -0.044 0.000 1.034 298 I HN 0.265 nan 8.210 nan 0.000 0.405 299 L N 0.570 121.864 121.223 0.118 0.000 2.191 299 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 299 L C 2.677 179.601 176.870 0.089 0.000 1.103 299 L CA 1.475 56.446 54.840 0.218 0.000 0.769 299 L CB -0.660 41.501 42.059 0.171 0.000 0.908 299 L HN 0.405 nan 8.230 nan 0.000 0.438 300 S N -1.501 114.175 115.700 -0.041 0.000 2.507 300 S HA -0.113 4.357 4.470 -0.001 0.000 0.235 300 S C 1.650 176.195 174.600 -0.093 0.000 0.988 300 S CA 1.069 59.219 58.200 -0.082 0.000 0.944 300 S CB -0.593 62.529 63.200 -0.130 0.000 0.762 300 S HN 0.560 nan 8.310 nan 0.000 0.526 301 T N -1.640 112.871 114.554 -0.070 0.000 3.092 301 T HA 0.249 4.598 4.350 -0.001 0.000 0.258 301 T C 0.291 175.014 174.700 0.038 0.000 1.031 301 T CA -0.543 61.558 62.100 0.001 0.000 0.925 301 T CB -0.223 68.657 68.868 0.020 0.000 1.036 301 T HN 0.515 nan 8.240 nan 0.000 0.544 302 Q N 1.774 121.551 119.800 -0.039 0.000 2.304 302 Q HA 0.104 4.444 4.340 -0.001 0.000 0.260 302 Q C -0.837 175.000 176.000 -0.273 0.000 0.965 302 Q CA -0.409 55.146 55.803 -0.413 0.000 0.898 302 Q CB 0.579 29.103 28.738 -0.356 0.000 1.196 302 Q HN 0.262 nan 8.270 nan 0.000 0.402 303 D N 4.163 124.369 120.400 -0.322 0.000 2.411 303 D HA 0.081 4.720 4.640 -0.001 0.000 0.225 303 D C 0.326 176.493 176.300 -0.223 0.000 1.156 303 D CA -0.024 53.861 54.000 -0.192 0.000 0.874 303 D CB 0.615 41.328 40.800 -0.145 0.000 1.034 303 D HN 0.638 nan 8.370 nan 0.000 0.502 304 R N 2.647 123.045 120.500 -0.171 0.000 2.237 304 R HA -0.043 4.297 4.340 -0.001 0.000 0.219 304 R C 1.609 177.816 176.300 -0.156 0.000 1.080 304 R CA 0.200 56.193 56.100 -0.178 0.000 0.995 304 R CB 0.381 30.608 30.300 -0.122 0.000 0.875 304 R HN 0.461 nan 8.270 nan 0.000 0.462 305 L N 0.376 121.529 121.223 -0.117 0.000 2.185 305 L HA -0.004 4.335 4.340 -0.001 0.000 0.198 305 L C 2.049 178.866 176.870 -0.088 0.000 1.079 305 L CA 1.486 56.273 54.840 -0.089 0.000 0.780 305 L CB -0.425 41.602 42.059 -0.054 0.000 0.955 305 L HN 0.092 nan 8.230 nan 0.000 0.462 306 V N -1.218 118.656 119.914 -0.066 0.000 3.471 306 V HA 0.453 4.573 4.120 -0.001 0.000 0.258 306 V C 0.857 176.959 176.094 0.013 0.000 1.192 306 V CA 0.681 62.975 62.300 -0.010 0.000 1.116 306 V CB -0.196 31.656 31.823 0.049 0.000 0.792 306 V HN 0.642 nan 8.190 nan 0.000 0.459 307 G N -0.850 107.860 108.800 -0.149 0.000 2.655 307 G HA2 0.412 4.371 3.960 -0.001 0.000 0.680 307 G HA3 0.412 4.371 3.960 -0.001 0.000 0.680 307 G C 0.527 175.118 174.900 -0.515 0.000 1.302 307 G CA -0.291 44.626 45.100 -0.304 0.000 0.872 307 G HN 2.421 nan 8.290 nan 0.000 0.540 308 G N -1.925 106.512 108.800 -0.604 0.000 2.828 308 G HA2 0.366 4.325 3.960 -0.001 0.000 0.463 308 G HA3 0.366 4.325 3.960 -0.001 0.000 0.463 308 G C -0.405 174.050 174.900 -0.743 0.000 1.394 308 G CA 0.314 44.767 45.100 -1.078 0.000 0.862 308 G HN 1.816 nan 8.290 nan 0.000 0.540 309 F N -0.053 119.680 119.950 -0.362 0.000 2.593 309 F HA 0.844 5.371 4.527 -0.001 0.000 0.320 309 F C 0.837 176.597 175.800 -0.067 0.000 1.060 309 F CA 0.044 57.953 58.000 -0.151 0.000 0.940 309 F CB 2.072 41.005 39.000 -0.112 0.000 1.268 309 F HN 1.011 nan 8.300 nan 0.000 0.475 310 A N 0.935 123.834 122.820 0.132 0.000 2.344 310 A HA 0.549 4.869 4.320 -0.001 0.000 0.307 310 A C 0.745 178.219 177.584 -0.184 0.000 1.151 310 A CA -0.569 51.455 52.037 -0.022 0.000 0.842 310 A CB 1.363 20.365 19.000 0.002 0.000 1.350 310 A HN 0.890 nan 8.150 nan 0.000 0.459 311 K N -1.035 119.005 120.400 -0.600 0.000 2.167 311 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 311 K C -0.469 176.084 176.600 -0.079 0.000 1.052 311 K CA 0.648 56.560 56.287 -0.625 0.000 0.956 311 K CB 0.053 31.925 32.500 -1.048 0.000 0.735 311 K HN 0.562 nan 8.250 nan 0.000 0.451 312 W N 1.634 122.955 121.300 0.036 0.000 2.882 312 W HA 0.409 5.068 4.660 -0.001 0.000 0.345 312 W C -2.626 173.908 176.519 0.024 0.000 1.125 312 W CA -3.145 54.266 57.345 0.110 0.000 1.167 312 W CB 0.352 29.872 29.460 0.100 0.000 1.431 312 W HN -0.196 nan 8.180 nan 0.000 0.543 313 P HA 0.001 nan 4.420 nan 0.000 0.269 313 P C -0.120 177.247 177.300 0.113 0.000 1.215 313 P CA 0.505 63.662 63.100 0.095 0.000 0.780 313 P CB 0.540 32.266 31.700 0.043 0.000 0.898 314 D N -2.097 118.344 120.400 0.068 0.000 2.737 314 D HA -0.099 4.541 4.640 -0.001 0.000 0.238 314 D C 0.088 176.431 176.300 0.073 0.000 1.157 314 D CA 1.410 55.446 54.000 0.061 0.000 0.694 314 D CB -1.788 39.039 40.800 0.045 0.000 1.021 314 D HN 0.684 nan 8.370 nan 0.000 0.420 315 S N -1.797 113.952 115.700 0.081 0.000 2.556 315 S HA 0.470 4.940 4.470 -0.001 0.000 0.271 315 S C -0.798 173.861 174.600 0.097 0.000 1.135 315 S CA -0.780 57.450 58.200 0.050 0.000 0.858 315 S CB 1.468 64.743 63.200 0.125 0.000 1.114 315 S HN 0.485 nan 8.310 nan 0.000 0.468 316 H N 2.838 121.945 119.070 0.062 0.000 2.764 316 H HA 0.281 4.837 4.556 -0.001 0.000 0.341 316 H C -1.869 173.502 175.328 0.071 0.000 1.072 316 H CA -1.312 54.778 56.048 0.070 0.000 1.444 316 H CB 0.585 30.404 29.762 0.094 0.000 1.458 316 H HN 0.432 nan 8.280 nan 0.000 0.572 317 P HA 0.071 nan 4.420 nan 0.000 0.276 317 P C -1.028 176.440 177.300 0.280 0.000 1.252 317 P CA -0.381 62.802 63.100 0.138 0.000 0.802 317 P CB 1.436 33.118 31.700 -0.030 0.000 1.035 318 D N -1.726 118.856 120.400 0.304 0.000 2.615 318 D HA 0.447 5.086 4.640 -0.001 0.000 0.267 318 D C 0.754 177.319 176.300 0.441 0.000 1.236 318 D CA -0.958 53.306 54.000 0.441 0.000 0.839 318 D CB 0.323 41.363 40.800 0.400 0.000 1.380 318 D HN 0.171 nan 8.370 nan 0.000 0.433 319 A N 0.218 123.338 122.820 0.500 0.000 1.940 319 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 319 A C 1.975 179.631 177.584 0.120 0.000 1.176 319 A CA 1.523 53.864 52.037 0.507 0.000 0.631 319 A CB -0.952 18.362 19.000 0.524 0.000 0.814 319 A HN 0.631 nan 8.150 nan 0.000 0.446 320 L N -1.429 119.755 121.223 -0.065 0.000 1.994 320 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 320 L C 2.463 179.096 176.870 -0.395 0.000 1.071 320 L CA 2.197 56.657 54.840 -0.632 0.000 0.745 320 L CB -0.376 41.539 42.059 -0.239 0.000 0.892 320 L HN 0.547 nan 8.230 nan 0.000 0.431 321 H N -0.691 118.378 119.070 -0.001 0.000 2.462 321 H HA 0.029 4.584 4.556 -0.001 0.000 0.292 321 H C 2.172 177.495 175.328 -0.009 0.000 1.049 321 H CA 1.032 57.096 56.048 0.026 0.000 1.334 321 H CB -0.112 29.691 29.762 0.068 0.000 1.404 321 H HN 0.518 nan 8.280 nan 0.000 0.544 322 A N 0.381 123.265 122.820 0.107 0.000 1.873 322 A HA -0.228 4.092 4.320 -0.001 0.000 0.215 322 A C 2.076 179.711 177.584 0.085 0.000 1.186 322 A CA 1.569 53.666 52.037 0.100 0.000 0.616 322 A CB -0.900 18.014 19.000 -0.143 0.000 0.823 322 A HN 0.530 nan 8.150 nan 0.000 0.442 323 Y N -0.630 119.595 120.300 -0.124 0.000 2.133 323 Y HA -0.152 4.397 4.550 -0.001 0.000 0.287 323 Y C 1.933 177.471 175.900 -0.604 0.000 1.134 323 Y CA 1.704 59.573 58.100 -0.385 0.000 1.133 323 Y CB -0.558 37.435 38.460 -0.779 0.000 0.987 323 Y HN 0.279 nan 8.280 nan 0.000 0.502 324 F N -0.282 119.302 119.950 -0.609 0.000 2.293 324 F HA -0.019 4.508 4.527 -0.001 0.000 0.300 324 F C 2.530 177.966 175.800 -0.606 0.000 1.086 324 F CA 0.789 58.326 58.000 -0.772 0.000 1.375 324 F CB -0.625 37.945 39.000 -0.718 0.000 1.045 324 F HN 0.157 nan 8.300 nan 0.000 0.516 325 G N 0.372 108.934 108.800 -0.397 0.000 2.402 325 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 325 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 325 G C 1.683 176.142 174.900 -0.735 0.000 1.162 325 G CA 0.653 45.372 45.100 -0.634 0.000 0.777 325 G HN 0.327 nan 8.290 nan 0.000 0.539 326 I N 0.292 120.471 120.570 -0.652 0.000 2.315 326 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 326 I C 2.627 178.462 176.117 -0.470 0.000 1.117 326 I CA 0.522 61.533 61.300 -0.483 0.000 1.404 326 I CB -0.138 37.732 38.000 -0.217 0.000 1.071 326 I HN 0.185 nan 8.210 nan 0.000 0.419 327 C N 0.689 119.632 119.300 -0.595 0.000 2.435 327 C HA -0.036 4.423 4.460 -0.001 0.000 0.279 327 C C 2.902 177.727 174.990 -0.274 0.000 1.321 327 C CA 0.865 59.580 59.018 -0.506 0.000 1.752 327 C CB -1.613 25.617 27.740 -0.850 0.000 1.959 327 C HN 0.656 nan 8.230 nan 0.000 0.500 328 G N 0.349 108.979 108.800 -0.283 0.000 2.402 328 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.216 328 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.216 328 G C 1.409 176.157 174.900 -0.253 0.000 1.162 328 G CA 0.552 45.515 45.100 -0.229 0.000 0.777 328 G HN 0.342 nan 8.290 nan 0.000 0.539 329 L N 1.265 122.299 121.223 -0.315 0.000 2.083 329 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 329 L C 3.063 179.773 176.870 -0.266 0.000 1.083 329 L CA 1.862 56.514 54.840 -0.313 0.000 0.752 329 L CB -0.948 40.837 42.059 -0.457 0.000 0.899 329 L HN 0.338 nan 8.230 nan 0.000 0.433 330 S N -0.931 114.613 115.700 -0.260 0.000 2.368 330 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 330 S C 2.021 176.529 174.600 -0.155 0.000 1.030 330 S CA 0.756 58.843 58.200 -0.189 0.000 0.999 330 S CB -0.163 62.931 63.200 -0.177 0.000 0.844 330 S HN 0.251 nan 8.310 nan 0.000 0.459 331 L N 1.155 122.253 121.223 -0.209 0.000 2.129 331 L HA 0.058 4.397 4.340 -0.001 0.000 0.212 331 L C 2.215 179.018 176.870 -0.111 0.000 1.087 331 L CA 1.796 56.472 54.840 -0.274 0.000 0.757 331 L CB -0.999 40.680 42.059 -0.633 0.000 0.896 331 L HN 0.504 nan 8.230 nan 0.000 0.434 332 M N -1.497 118.012 119.600 -0.152 0.000 2.441 332 M HA 0.098 4.577 4.480 -0.001 0.000 0.244 332 M C -0.523 175.773 176.300 -0.006 0.000 1.122 332 M CA 0.026 55.187 55.300 -0.231 0.000 1.041 332 M CB 0.342 32.593 32.600 -0.582 0.000 1.438 332 M HN 0.096 nan 8.290 nan 0.000 0.484 333 E N 1.415 121.592 120.200 -0.039 0.000 7.494 333 E HA -0.145 4.204 4.350 -0.001 0.000 0.356 333 E C -0.533 176.042 176.600 -0.041 0.000 0.670 333 E CA 0.186 56.576 56.400 -0.017 0.000 1.219 333 E CB -0.499 29.230 29.700 0.048 0.000 0.933 333 E HN 0.256 nan 8.360 nan 0.000 0.264 334 E N 1.735 121.882 120.200 -0.088 0.000 2.292 334 E HA 0.388 4.737 4.350 -0.001 0.000 0.272 334 E C -1.236 175.325 176.600 -0.065 0.000 0.881 334 E CA -0.597 55.732 56.400 -0.118 0.000 0.754 334 E CB 1.909 31.432 29.700 -0.295 0.000 1.201 334 E HN 0.278 nan 8.360 nan 0.000 0.425 335 S N 2.366 118.063 115.700 -0.005 0.000 2.525 335 S HA 0.413 4.883 4.470 -0.001 0.000 0.285 335 S C 0.965 175.625 174.600 0.101 0.000 1.283 335 S CA 1.110 59.339 58.200 0.049 0.000 1.072 335 S CB 0.385 63.628 63.200 0.071 0.000 0.867 335 S HN 0.951 nan 8.310 nan 0.000 0.492 336 G N 2.958 111.818 108.800 0.100 0.000 2.175 336 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.244 336 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.244 336 G C -0.037 174.959 174.900 0.160 0.000 0.982 336 G CA -0.169 45.025 45.100 0.156 0.000 0.641 336 G HN 0.634 nan 8.290 nan 0.000 0.527 337 I N 0.488 121.098 120.570 0.066 0.000 2.545 337 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 337 I C 0.760 176.875 176.117 -0.004 0.000 1.040 337 I CA -1.153 60.160 61.300 0.021 0.000 1.068 337 I CB 1.933 39.870 38.000 -0.105 0.000 1.251 337 I HN 0.093 nan 8.210 nan 0.000 0.424 338 C N 3.472 122.772 119.300 -0.000 0.000 2.500 338 C HA 0.208 4.668 4.460 -0.001 0.000 0.367 338 C C 0.715 175.693 174.990 -0.021 0.000 1.283 338 C CA -0.613 58.404 59.018 -0.002 0.000 2.456 338 C CB 0.654 28.399 27.740 0.008 0.000 2.457 338 C HN 0.693 nan 8.230 nan 0.000 0.632 339 K N 1.190 121.586 120.400 -0.006 0.000 2.349 339 K HA 0.367 4.687 4.320 -0.001 0.000 0.288 339 K C -0.568 176.038 176.600 0.010 0.000 1.058 339 K CA -0.118 56.165 56.287 -0.007 0.000 0.953 339 K CB 0.553 33.055 32.500 0.004 0.000 0.997 339 K HN 0.563 nan 8.250 nan 0.000 0.477 340 V N 5.440 125.356 119.914 0.003 0.000 2.567 340 V HA 0.087 4.206 4.120 -0.001 0.000 0.289 340 V C -0.366 175.808 176.094 0.134 0.000 1.049 340 V CA -0.614 61.720 62.300 0.056 0.000 0.969 340 V CB 1.093 32.924 31.823 0.013 0.000 0.995 340 V HN 0.840 nan 8.190 nan 0.000 0.471 341 H N 9.265 128.391 119.070 0.094 0.000 2.944 341 H HA 0.310 4.865 4.556 -0.001 0.000 0.278 341 H C -1.733 173.707 175.328 0.186 0.000 1.083 341 H CA -1.822 54.295 56.048 0.114 0.000 1.479 341 H CB 1.704 31.534 29.762 0.114 0.000 1.486 341 H HN 0.529 nan 8.280 nan 0.000 0.493 342 P HA -0.167 nan 4.420 nan 0.000 0.215 342 P C 0.972 178.574 177.300 0.503 0.000 1.153 342 P CA 1.810 65.111 63.100 0.336 0.000 0.853 342 P CB 0.250 32.009 31.700 0.099 0.000 0.788 343 A N -1.104 122.027 122.820 0.518 0.000 1.975 343 A HA 0.017 4.336 4.320 -0.001 0.000 0.215 343 A C 2.128 179.917 177.584 0.342 0.000 1.170 343 A CA 0.664 52.919 52.037 0.362 0.000 0.656 343 A CB -1.157 17.970 19.000 0.211 0.000 0.821 343 A HN 0.145 nan 8.150 nan 0.000 0.449 344 L N -0.813 120.477 121.223 0.111 0.000 2.375 344 L HA 0.179 4.519 4.340 -0.001 0.000 0.215 344 L C 0.620 177.679 176.870 0.315 0.000 1.108 344 L CA 1.195 56.020 54.840 -0.024 0.000 0.830 344 L CB -0.684 41.065 42.059 -0.516 0.000 0.959 344 L HN 0.572 nan 8.230 nan 0.000 0.457 345 N N -0.459 118.513 118.700 0.454 0.000 2.783 345 N HA -0.167 4.573 4.740 -0.001 0.000 0.247 345 N C -0.821 174.937 175.510 0.413 0.000 1.089 345 N CA 0.926 54.279 53.050 0.506 0.000 0.690 345 N CB -1.297 37.608 38.487 0.698 0.000 0.991 345 N HN 0.265 nan 8.380 nan 0.000 0.552 346 V N -3.151 116.929 119.914 0.277 0.000 3.188 346 V HA 0.846 4.966 4.120 -0.001 0.000 0.305 346 V C 0.605 176.789 176.094 0.150 0.000 1.232 346 V CA -0.433 61.984 62.300 0.195 0.000 1.043 346 V CB 1.435 33.349 31.823 0.153 0.000 1.068 346 V HN 0.518 nan 8.190 nan 0.000 0.439 347 S N 0.364 116.116 115.700 0.086 0.000 2.579 347 S HA 0.164 4.633 4.470 -0.001 0.000 0.275 347 S C 1.394 176.056 174.600 0.105 0.000 1.345 347 S CA 0.465 58.707 58.200 0.070 0.000 1.031 347 S CB 0.917 64.133 63.200 0.028 0.000 0.892 347 S HN 1.909 nan 8.310 nan 0.000 0.529 348 T N -0.255 114.361 114.554 0.103 0.000 2.833 348 T HA -0.174 4.175 4.350 -0.001 0.000 0.269 348 T C 1.802 176.550 174.700 0.079 0.000 1.054 348 T CA 1.056 63.225 62.100 0.116 0.000 1.135 348 T CB -0.488 68.422 68.868 0.071 0.000 0.869 348 T HN 0.715 nan 8.240 nan 0.000 0.466 349 R N 1.022 121.552 120.500 0.050 0.000 2.096 349 R HA -0.145 4.195 4.340 -0.001 0.000 0.240 349 R C 2.317 178.633 176.300 0.026 0.000 1.139 349 R CA 2.115 58.234 56.100 0.031 0.000 0.952 349 R CB -0.973 29.339 30.300 0.021 0.000 0.854 349 R HN 0.444 nan 8.270 nan 0.000 0.436 350 T N 0.289 114.862 114.554 0.031 0.000 2.821 350 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 350 T C 1.828 176.540 174.700 0.021 0.000 1.046 350 T CA 1.566 63.678 62.100 0.019 0.000 1.139 350 T CB -0.192 68.690 68.868 0.023 0.000 0.871 350 T HN 0.542 nan 8.240 nan 0.000 0.454 351 S N 1.599 117.339 115.700 0.067 0.000 2.419 351 S HA -0.092 4.378 4.470 -0.001 0.000 0.233 351 S C 1.788 176.418 174.600 0.050 0.000 1.016 351 S CA 0.970 59.224 58.200 0.089 0.000 0.974 351 S CB -0.342 63.013 63.200 0.257 0.000 0.786 351 S HN 0.579 nan 8.310 nan 0.000 0.492 352 E N 0.590 120.812 120.200 0.036 0.000 2.122 352 E HA 0.068 4.417 4.350 -0.001 0.000 0.190 352 E C 2.330 178.899 176.600 -0.051 0.000 0.977 352 E CA 0.137 56.539 56.400 0.002 0.000 0.820 352 E CB -0.096 29.614 29.700 0.016 0.000 0.770 352 E HN 0.218 nan 8.360 nan 0.000 0.462 353 R N 1.234 121.704 120.500 -0.049 0.000 2.105 353 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 353 R C 2.249 178.458 176.300 -0.151 0.000 1.135 353 R CA 0.976 57.032 56.100 -0.074 0.000 0.967 353 R CB -0.588 29.684 30.300 -0.046 0.000 0.861 353 R HN 0.226 nan 8.270 nan 0.000 0.442 354 L N 0.835 121.946 121.223 -0.187 0.000 2.141 354 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 354 L C 2.665 179.168 176.870 -0.612 0.000 1.094 354 L CA 1.792 56.404 54.840 -0.379 0.000 0.763 354 L CB -0.556 41.320 42.059 -0.304 0.000 0.908 354 L HN -0.061 nan 8.230 nan 0.000 0.437 355 R N -0.401 119.888 120.500 -0.351 0.000 2.081 355 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 355 R C 1.946 178.110 176.300 -0.226 0.000 1.131 355 R CA 1.795 57.735 56.100 -0.267 0.000 0.960 355 R CB -1.216 29.032 30.300 -0.086 0.000 0.856 355 R HN 0.649 nan 8.270 nan 0.000 0.436 356 D N 0.376 120.659 120.400 -0.195 0.000 2.117 356 D HA -0.064 4.576 4.640 -0.001 0.000 0.198 356 D C 2.089 178.248 176.300 -0.235 0.000 0.982 356 D CA 1.487 55.394 54.000 -0.154 0.000 0.828 356 D CB -0.398 40.338 40.800 -0.107 0.000 0.967 356 D HN 0.303 nan 8.370 nan 0.000 0.464 357 L N 0.333 121.340 121.223 -0.360 0.000 2.042 357 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 357 L C 2.412 178.759 176.870 -0.872 0.000 1.076 357 L CA 1.457 55.943 54.840 -0.589 0.000 0.749 357 L CB -0.322 41.352 42.059 -0.642 0.000 0.893 357 L HN 0.239 nan 8.230 nan 0.000 0.432 358 H N -1.651 116.965 119.070 -0.757 0.000 2.353 358 H HA -0.203 4.353 4.556 -0.001 0.000 0.300 358 H C 2.482 177.655 175.328 -0.258 0.000 1.090 358 H CA 1.041 56.750 56.048 -0.565 0.000 1.327 358 H CB 0.073 29.636 29.762 -0.331 0.000 1.383 358 H HN 0.490 nan 8.280 nan 0.000 0.508 359 Q N 0.923 120.684 119.800 -0.065 0.000 2.084 359 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 359 Q C 2.372 178.370 176.000 -0.003 0.000 0.978 359 Q CA 1.666 57.459 55.803 -0.016 0.000 0.844 359 Q CB -0.999 27.726 28.738 -0.022 0.000 0.898 359 Q HN 0.451 nan 8.270 nan 0.000 0.426 360 S N -0.844 114.819 115.700 -0.061 0.000 2.359 360 S HA -0.157 4.312 4.470 -0.001 0.000 0.224 360 S C 1.774 176.474 174.600 0.166 0.000 1.035 360 S CA 1.791 59.998 58.200 0.012 0.000 1.018 360 S CB -0.477 62.700 63.200 -0.040 0.000 0.876 360 S HN 0.834 nan 8.310 nan 0.000 0.448 361 W N 1.672 122.998 121.300 0.042 0.000 2.436 361 W HA 0.173 4.833 4.660 -0.001 0.000 0.284 361 W C 2.851 179.376 176.519 0.009 0.000 1.225 361 W CA 0.868 58.226 57.345 0.021 0.000 1.271 361 W CB -1.298 28.169 29.460 0.012 0.000 1.114 361 W HN 0.501 nan 8.180 nan 0.000 0.559 362 K N 0.804 121.337 120.400 0.222 0.000 2.519 362 K HA -0.064 4.256 4.320 -0.001 0.000 0.196 362 K C 1.116 177.773 176.600 0.095 0.000 1.041 362 K CA 1.613 57.977 56.287 0.129 0.000 0.954 362 K CB -1.426 31.125 32.500 0.084 0.000 0.774 362 K HN 0.342 nan 8.250 nan 0.000 0.480 363 T N 0.000 114.615 114.554 0.102 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.143 62.100 0.072 0.000 1.349 363 T CB 0.000 68.906 68.868 0.063 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658