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 3hsk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVKKAGVLGA TGSVGQRFIL LLSKHPEFEI HALGASSRSA GKKYKDAASW DATA SEQUENCE KQTETLPETE QDIVVQECKP EGNFLECDVV FSGLDADVAG DIEKSFVEAG DATA SEQUENCE LAVVSNAKNY RREKDVPLVV PIVNPEHIDV VENKVKQAVS KGGKKPGFII DATA SEQUENCE CISNCSTAGL VAPLKPLVEK FGPIDALTTT TLQAISXXXX XXGVSGMDIL DATA SEQUENCE DNIVPYISGE EDKLEWETKK ILGGVNAEGT EFVPIPESEM KVSAQCNRVP DATA SEQUENCE VIDGHTECIS LRFANRPAPS VEDVKQCLRE YECAASKLGC HSAPKQTIHV DATA SEQUENCE LDQPDRPQPR LDRDRDSGYG VSVGRIREDS LLDFKMVVLS HNTIIGAAGA DATA SEQUENCE GILIAEILKA KNII 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.530 174.600 -0.117 0.000 1.055 2 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 3 V N 5.701 125.556 119.914 -0.099 0.000 2.370 3 V HA 0.528 4.644 4.120 -0.007 0.000 0.279 3 V C -0.022 176.008 176.094 -0.106 0.000 1.029 3 V CA -0.680 61.549 62.300 -0.119 0.000 0.870 3 V CB 1.443 33.231 31.823 -0.057 0.000 0.984 3 V HN 0.687 nan 8.190 nan 0.000 0.451 4 K N 3.707 124.015 120.400 -0.154 0.000 2.118 4 K HA 0.485 4.801 4.320 -0.007 0.000 0.267 4 K C -0.323 176.327 176.600 0.084 0.000 0.991 4 K CA -0.656 55.608 56.287 -0.037 0.000 0.916 4 K CB 1.740 34.233 32.500 -0.011 0.000 1.041 4 K HN 0.519 nan 8.250 nan 0.000 0.455 5 K N 1.120 121.545 120.400 0.041 0.000 2.258 5 K HA 0.351 4.666 4.320 -0.007 0.000 0.284 5 K C -0.485 176.182 176.600 0.112 0.000 1.051 5 K CA -0.330 55.972 56.287 0.027 0.000 0.923 5 K CB 1.315 33.689 32.500 -0.210 0.000 1.046 5 K HN 0.610 nan 8.250 nan 0.000 0.474 6 A N 2.289 125.220 122.820 0.184 0.000 2.318 6 A HA 0.686 5.002 4.320 -0.007 0.000 0.324 6 A C -0.111 177.568 177.584 0.157 0.000 1.170 6 A CA -0.610 51.538 52.037 0.185 0.000 0.810 6 A CB 1.392 20.575 19.000 0.306 0.000 1.198 6 A HN 0.761 nan 8.150 nan 0.000 0.484 7 G N -0.137 108.746 108.800 0.139 0.000 2.441 7 G HA2 0.575 4.530 3.960 -0.007 0.000 0.334 7 G HA3 0.575 4.530 3.960 -0.007 0.000 0.334 7 G C -1.172 173.861 174.900 0.221 0.000 1.161 7 G CA -0.530 44.691 45.100 0.203 0.000 0.935 7 G HN 0.966 nan 8.290 nan 0.000 0.488 8 V N 1.717 121.774 119.914 0.239 0.000 2.482 8 V HA 0.360 4.476 4.120 -0.007 0.000 0.295 8 V C -0.155 176.033 176.094 0.156 0.000 1.026 8 V CA -0.534 61.832 62.300 0.111 0.000 0.856 8 V CB 1.292 33.135 31.823 0.033 0.000 1.001 8 V HN 0.598 nan 8.190 nan 0.000 0.424 9 L N 3.637 124.846 121.223 -0.023 0.000 2.334 9 L HA 0.695 5.031 4.340 -0.007 0.000 0.277 9 L C 1.250 178.105 176.870 -0.025 0.000 1.075 9 L CA 0.025 54.802 54.840 -0.106 0.000 0.804 9 L CB 1.361 43.179 42.059 -0.401 0.000 1.174 9 L HN 0.941 nan 8.230 nan 0.000 0.438 10 G N 2.104 110.916 108.800 0.019 0.000 2.295 10 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.287 10 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.287 10 G C 0.868 175.843 174.900 0.126 0.000 1.055 10 G CA 0.354 45.491 45.100 0.062 0.000 0.922 10 G HN 0.919 nan 8.290 nan 0.000 0.503 11 A N -0.448 122.473 122.820 0.169 0.000 2.015 11 A HA 0.154 4.470 4.320 -0.007 0.000 0.219 11 A C 2.584 180.404 177.584 0.393 0.000 1.163 11 A CA 2.559 54.734 52.037 0.230 0.000 0.646 11 A CB -0.533 18.580 19.000 0.189 0.000 0.806 11 A HN 1.560 nan 8.150 nan 0.000 0.448 12 T N -2.564 112.190 114.554 0.333 0.000 3.043 12 T HA 0.277 4.623 4.350 -0.007 0.000 0.263 12 T C 1.184 175.975 174.700 0.153 0.000 1.094 12 T CA 0.519 62.778 62.100 0.265 0.000 1.127 12 T CB -0.553 68.392 68.868 0.128 0.000 0.905 12 T HN 0.435 nan 8.240 nan 0.000 0.490 13 G N 0.565 109.440 108.800 0.126 0.000 2.684 13 G HA2 0.319 4.275 3.960 -0.007 0.000 0.255 13 G HA3 0.319 4.275 3.960 -0.007 0.000 0.255 13 G C 1.011 175.936 174.900 0.040 0.000 1.219 13 G CA 0.028 45.167 45.100 0.066 0.000 0.901 13 G HN 0.198 nan 8.290 nan 0.000 0.548 14 S N -1.098 114.595 115.700 -0.011 0.000 2.359 14 S HA -0.181 4.285 4.470 -0.007 0.000 0.223 14 S C 2.534 177.095 174.600 -0.064 0.000 1.039 14 S CA 1.784 59.943 58.200 -0.068 0.000 1.042 14 S CB -0.350 62.808 63.200 -0.069 0.000 0.915 14 S HN 0.346 nan 8.310 nan 0.000 0.439 15 V N 1.493 121.397 119.914 -0.017 0.000 2.343 15 V HA -0.060 4.056 4.120 -0.007 0.000 0.247 15 V C 2.736 178.882 176.094 0.087 0.000 1.051 15 V CA 1.826 64.114 62.300 -0.020 0.000 1.036 15 V CB -1.565 30.274 31.823 0.027 0.000 0.654 15 V HN 0.649 nan 8.190 nan 0.000 0.451 16 G N -1.146 107.765 108.800 0.186 0.000 2.440 16 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.218 16 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.218 16 G C 1.492 176.526 174.900 0.224 0.000 1.154 16 G CA 0.910 46.170 45.100 0.268 0.000 0.767 16 G HN 0.537 nan 8.290 nan 0.000 0.552 17 Q N -0.174 119.713 119.800 0.145 0.000 2.030 17 Q HA -0.078 4.258 4.340 -0.007 0.000 0.204 17 Q C 2.882 178.907 176.000 0.043 0.000 0.986 17 Q CA 1.246 57.115 55.803 0.110 0.000 0.843 17 Q CB -0.159 28.417 28.738 -0.269 0.000 0.904 17 Q HN 0.433 nan 8.270 nan 0.000 0.420 18 R N -0.463 119.991 120.500 -0.077 0.000 2.120 18 R HA -0.118 4.218 4.340 -0.007 0.000 0.234 18 R C 2.095 178.332 176.300 -0.105 0.000 1.123 18 R CA 1.035 57.065 56.100 -0.117 0.000 0.975 18 R CB -0.316 29.858 30.300 -0.210 0.000 0.866 18 R HN 0.178 nan 8.270 nan 0.000 0.446 19 F N 1.245 121.139 119.950 -0.094 0.000 2.069 19 F HA -0.188 4.334 4.527 -0.009 0.000 0.298 19 F C 2.285 177.986 175.800 -0.164 0.000 1.113 19 F CA 1.355 59.239 58.000 -0.194 0.000 1.214 19 F CB -0.462 38.413 39.000 -0.209 0.000 0.978 19 F HN -0.111 nan 8.300 nan 0.000 0.474 20 I N -0.935 119.716 120.570 0.135 0.000 2.226 20 I HA -0.275 3.890 4.170 -0.007 0.000 0.245 20 I C 2.347 178.524 176.117 0.098 0.000 1.100 20 I CA 0.777 62.109 61.300 0.054 0.000 1.374 20 I CB -0.524 37.447 38.000 -0.049 0.000 1.057 20 I HN 0.109 nan 8.210 nan 0.000 0.413 21 L N 0.559 121.892 121.223 0.183 0.000 2.012 21 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 21 L C 2.334 179.269 176.870 0.108 0.000 1.073 21 L CA 1.889 56.852 54.840 0.204 0.000 0.748 21 L CB -0.379 41.837 42.059 0.262 0.000 0.891 21 L HN 0.137 nan 8.230 nan 0.000 0.431 22 L N -1.376 119.882 121.223 0.058 0.000 1.988 22 L HA -0.232 4.103 4.340 -0.007 0.000 0.207 22 L C 2.440 179.362 176.870 0.086 0.000 1.071 22 L CA 1.410 56.279 54.840 0.048 0.000 0.744 22 L CB -0.490 41.561 42.059 -0.013 0.000 0.893 22 L HN 0.266 nan 8.230 nan 0.000 0.433 23 L N -1.048 120.197 121.223 0.036 0.000 2.261 23 L HA -0.226 4.110 4.340 -0.007 0.000 0.216 23 L C 2.670 179.616 176.870 0.128 0.000 1.114 23 L CA 0.705 55.581 54.840 0.061 0.000 0.777 23 L CB -0.460 41.568 42.059 -0.052 0.000 0.910 23 L HN 0.211 nan 8.230 nan 0.000 0.440 24 S N -0.186 115.570 115.700 0.093 0.000 2.423 24 S HA -0.116 4.350 4.470 -0.007 0.000 0.231 24 S C 1.751 176.406 174.600 0.090 0.000 1.014 24 S CA 1.208 59.456 58.200 0.080 0.000 0.965 24 S CB 0.051 63.288 63.200 0.061 0.000 0.785 24 S HN 0.432 nan 8.310 nan 0.000 0.495 25 K N -0.265 120.199 120.400 0.107 0.000 2.374 25 K HA 0.143 4.459 4.320 -0.007 0.000 0.196 25 K C 0.303 176.959 176.600 0.093 0.000 1.023 25 K CA -0.090 56.249 56.287 0.087 0.000 1.103 25 K CB 0.209 32.753 32.500 0.073 0.000 0.848 25 K HN 0.272 nan 8.250 nan 0.000 0.528 26 H N 1.761 120.877 119.070 0.077 0.000 2.690 26 H HA 0.089 4.640 4.556 -0.008 0.000 0.314 26 H C -1.971 173.361 175.328 0.007 0.000 1.069 26 H CA -1.843 54.245 56.048 0.066 0.000 1.436 26 H CB 1.543 31.435 29.762 0.217 0.000 1.462 26 H HN -0.094 nan 8.280 nan 0.000 0.511 27 P HA -0.009 nan 4.420 nan 0.000 0.229 27 P C 0.900 178.197 177.300 -0.005 0.000 1.160 27 P CA 0.775 63.849 63.100 -0.045 0.000 0.777 27 P CB 0.491 32.097 31.700 -0.158 0.000 0.814 28 E N -2.039 118.224 120.200 0.106 0.000 2.415 28 E HA 0.116 4.462 4.350 -0.007 0.000 0.197 28 E C -0.194 176.124 176.600 -0.469 0.000 1.007 28 E CA 0.019 56.294 56.400 -0.209 0.000 0.890 28 E CB 0.201 29.708 29.700 -0.322 0.000 0.891 28 E HN 0.117 nan 8.360 nan 0.000 0.496 29 F N 0.485 120.464 119.950 0.049 0.000 2.538 29 F HA 0.390 4.912 4.527 -0.008 0.000 0.325 29 F C -0.081 175.744 175.800 0.043 0.000 1.066 29 F CA -0.916 57.089 58.000 0.009 0.000 0.946 29 F CB 1.713 40.687 39.000 -0.044 0.000 1.199 29 F HN -0.266 nan 8.300 nan 0.000 0.473 30 E N 2.676 123.027 120.200 0.251 0.000 2.216 30 E HA 0.416 4.762 4.350 -0.007 0.000 0.260 30 E C -1.181 175.525 176.600 0.177 0.000 0.880 30 E CA -0.566 55.933 56.400 0.166 0.000 0.765 30 E CB 1.124 30.891 29.700 0.111 0.000 1.174 30 E HN 0.574 nan 8.360 nan 0.000 0.417 31 I N 5.333 125.983 120.570 0.132 0.000 2.578 31 I HA -0.030 4.135 4.170 -0.007 0.000 0.286 31 I C 1.242 177.412 176.117 0.088 0.000 1.126 31 I CA 0.340 61.694 61.300 0.091 0.000 1.380 31 I CB 0.206 38.221 38.000 0.025 0.000 1.408 31 I HN 0.645 nan 8.210 nan 0.000 0.532 32 H N 5.799 124.850 119.070 -0.031 0.000 2.594 32 H HA 0.447 4.999 4.556 -0.007 0.000 0.274 32 H C 0.126 175.357 175.328 -0.163 0.000 0.982 32 H CA 0.336 56.342 56.048 -0.070 0.000 1.228 32 H CB 1.091 30.825 29.762 -0.046 0.000 1.447 32 H HN 0.637 nan 8.280 nan 0.000 0.485 33 A N 1.394 124.087 122.820 -0.212 0.000 2.455 33 A HA 0.572 4.888 4.320 -0.007 0.000 0.300 33 A C -1.492 175.862 177.584 -0.384 0.000 1.040 33 A CA -0.603 51.119 52.037 -0.524 0.000 0.697 33 A CB 1.462 19.812 19.000 -1.083 0.000 1.265 33 A HN 0.204 nan 8.150 nan 0.000 0.407 34 L N 1.695 122.760 121.223 -0.264 0.000 2.365 34 L HA 0.799 5.135 4.340 -0.007 0.000 0.273 34 L C 0.398 177.407 176.870 0.232 0.000 1.000 34 L CA -0.720 54.132 54.840 0.019 0.000 0.819 34 L CB 2.493 44.550 42.059 -0.004 0.000 1.284 34 L HN 0.877 nan 8.230 nan 0.000 0.418 35 G N 1.284 110.334 108.800 0.416 0.000 2.617 35 G HA2 0.810 4.765 3.960 -0.007 0.000 0.306 35 G HA3 0.810 4.765 3.960 -0.007 0.000 0.306 35 G C -1.108 173.916 174.900 0.207 0.000 1.360 35 G CA -0.074 45.265 45.100 0.398 0.000 0.983 35 G HN 0.813 nan 8.290 nan 0.000 0.496 36 A N 1.057 123.978 122.820 0.168 0.000 2.583 36 A HA 0.928 5.244 4.320 -0.007 0.000 0.299 36 A C 0.599 178.236 177.584 0.090 0.000 1.258 36 A CA 0.234 52.341 52.037 0.117 0.000 0.682 36 A CB 0.582 19.660 19.000 0.130 0.000 1.332 36 A HN 1.938 nan 8.150 nan 0.000 0.485 37 S N -0.451 115.290 115.700 0.068 0.000 2.625 37 S HA 0.287 4.753 4.470 -0.007 0.000 0.258 37 S C 1.073 175.707 174.600 0.056 0.000 1.256 37 S CA 0.629 58.861 58.200 0.053 0.000 0.983 37 S CB 0.479 63.702 63.200 0.039 0.000 1.032 37 S HN 0.858 nan 8.310 nan 0.000 0.572 38 S N 0.786 116.513 115.700 0.044 0.000 2.399 38 S HA -0.041 4.424 4.470 -0.007 0.000 0.231 38 S C 2.523 177.145 174.600 0.037 0.000 1.022 38 S CA 1.281 59.505 58.200 0.040 0.000 0.983 38 S CB -0.966 62.254 63.200 0.032 0.000 0.803 38 S HN 0.833 nan 8.310 nan 0.000 0.480 39 R N 0.884 121.403 120.500 0.033 0.000 2.241 39 R HA 0.138 4.474 4.340 -0.007 0.000 0.224 39 R C 2.073 178.391 176.300 0.031 0.000 1.101 39 R CA 1.737 57.854 56.100 0.028 0.000 0.995 39 R CB -1.085 29.228 30.300 0.023 0.000 0.870 39 R HN 0.423 nan 8.270 nan 0.000 0.463 40 S N -0.966 114.760 115.700 0.044 0.000 2.564 40 S HA 0.443 4.908 4.470 -0.007 0.000 0.231 40 S C 1.104 175.742 174.600 0.063 0.000 1.067 40 S CA 0.076 58.308 58.200 0.053 0.000 0.908 40 S CB 0.502 63.745 63.200 0.071 0.000 0.809 40 S HN 0.851 nan 8.310 nan 0.000 0.491 41 A N 1.098 123.958 122.820 0.067 0.000 2.546 41 A HA 0.467 4.783 4.320 -0.007 0.000 0.243 41 A C 1.525 179.141 177.584 0.054 0.000 1.063 41 A CA 0.813 52.892 52.037 0.071 0.000 0.757 41 A CB -0.752 18.291 19.000 0.071 0.000 0.991 41 A HN 1.040 nan 8.150 nan 0.000 0.503 42 G N 1.895 110.726 108.800 0.052 0.000 2.258 42 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.233 42 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.233 42 G C 0.391 175.312 174.900 0.034 0.000 1.006 42 G CA 0.522 45.645 45.100 0.037 0.000 0.620 42 G HN 0.849 nan 8.290 nan 0.000 0.511 43 K N 1.210 121.634 120.400 0.041 0.000 2.154 43 K HA 0.434 4.750 4.320 -0.007 0.000 0.264 43 K C 0.467 177.097 176.600 0.050 0.000 1.008 43 K CA -0.458 55.851 56.287 0.035 0.000 0.937 43 K CB 0.883 33.400 32.500 0.027 0.000 1.002 43 K HN 0.181 nan 8.250 nan 0.000 0.469 44 K N 1.478 121.902 120.400 0.040 0.000 2.436 44 K HA -0.097 4.219 4.320 -0.007 0.000 0.275 44 K C 0.877 177.529 176.600 0.086 0.000 0.999 44 K CA 0.160 56.482 56.287 0.059 0.000 0.980 44 K CB 0.184 32.704 32.500 0.034 0.000 0.919 44 K HN 0.501 nan 8.250 nan 0.000 0.484 45 Y N 3.887 124.195 120.300 0.014 0.000 2.151 45 Y HA -0.332 4.213 4.550 -0.008 0.000 0.284 45 Y C 1.983 177.906 175.900 0.039 0.000 1.166 45 Y CA 2.098 60.220 58.100 0.037 0.000 1.163 45 Y CB -0.044 38.440 38.460 0.039 0.000 0.974 45 Y HN 0.608 nan 8.280 nan 0.000 0.511 46 K N -1.071 119.301 120.400 -0.046 0.000 2.209 46 K HA -0.160 4.156 4.320 -0.007 0.000 0.204 46 K C 1.281 177.811 176.600 -0.117 0.000 1.048 46 K CA 1.927 58.139 56.287 -0.125 0.000 0.940 46 K CB -0.247 32.212 32.500 -0.067 0.000 0.729 46 K HN 0.259 nan 8.250 nan 0.000 0.451 47 D N 0.793 121.147 120.400 -0.077 0.000 2.301 47 D HA 0.067 4.702 4.640 -0.007 0.000 0.206 47 D C 1.875 178.138 176.300 -0.061 0.000 0.979 47 D CA 0.994 54.963 54.000 -0.052 0.000 0.874 47 D CB 0.260 41.047 40.800 -0.022 0.000 0.968 47 D HN 0.390 nan 8.370 nan 0.000 0.510 48 A N 0.741 123.508 122.820 -0.089 0.000 1.970 48 A HA 0.310 4.626 4.320 -0.007 0.000 0.216 48 A C 1.309 178.825 177.584 -0.114 0.000 1.170 48 A CA 0.857 52.852 52.037 -0.071 0.000 0.645 48 A CB 0.040 19.029 19.000 -0.019 0.000 0.816 48 A HN 0.170 nan 8.150 nan 0.000 0.447 49 A N 0.775 123.450 122.820 -0.242 0.000 2.271 49 A HA 0.542 4.857 4.320 -0.007 0.000 0.317 49 A C 0.335 177.883 177.584 -0.060 0.000 1.245 49 A CA 0.030 51.946 52.037 -0.202 0.000 0.857 49 A CB 0.331 19.055 19.000 -0.460 0.000 1.175 49 A HN 0.747 nan 8.150 nan 0.000 0.512 50 S N 3.676 119.372 115.700 -0.007 0.000 2.700 50 S HA 0.093 4.558 4.470 -0.007 0.000 0.321 50 S C -0.053 174.597 174.600 0.085 0.000 1.161 50 S CA -0.496 57.727 58.200 0.038 0.000 1.078 50 S CB -0.229 62.980 63.200 0.015 0.000 1.302 50 S HN 0.705 nan 8.310 nan 0.000 0.540 51 W N 2.926 124.187 121.300 -0.064 0.000 2.397 51 W HA 0.279 4.941 4.660 0.003 0.000 0.327 51 W C 0.359 176.873 176.519 -0.008 0.000 1.421 51 W CA 0.048 57.375 57.345 -0.030 0.000 1.288 51 W CB 0.223 29.671 29.460 -0.021 0.000 1.312 51 W HN 0.796 nan 8.180 nan 0.000 0.559 52 K N 5.167 125.319 120.400 -0.414 0.000 2.618 52 K HA 0.128 4.443 4.320 -0.007 0.000 0.207 52 K C 0.001 176.355 176.600 -0.411 0.000 1.058 52 K CA -0.074 56.037 56.287 -0.293 0.000 1.086 52 K CB 0.219 32.606 32.500 -0.187 0.000 0.827 52 K HN 0.515 nan 8.250 nan 0.000 0.481 53 Q N 0.061 119.409 119.800 -0.753 0.000 2.245 53 Q HA 0.211 4.547 4.340 -0.007 0.000 0.256 53 Q C 0.914 176.927 176.000 0.023 0.000 0.942 53 Q CA 0.041 55.599 55.803 -0.409 0.000 0.896 53 Q CB 1.625 30.037 28.738 -0.542 0.000 1.272 53 Q HN 0.425 nan 8.270 nan 0.000 0.442 54 T N -1.953 112.628 114.554 0.043 0.000 3.051 54 T HA -0.054 4.291 4.350 -0.007 0.000 0.269 54 T C 0.483 175.279 174.700 0.161 0.000 1.127 54 T CA 0.710 62.868 62.100 0.097 0.000 1.107 54 T CB 0.264 69.159 68.868 0.046 0.000 0.898 54 T HN 0.510 nan 8.240 nan 0.000 0.517 55 E N 1.945 122.287 120.200 0.237 0.000 2.191 55 E HA 0.370 4.716 4.350 -0.007 0.000 0.274 55 E C -0.308 176.523 176.600 0.386 0.000 0.948 55 E CA -0.737 55.811 56.400 0.247 0.000 0.802 55 E CB 1.309 31.128 29.700 0.198 0.000 1.137 55 E HN 0.415 nan 8.360 nan 0.000 0.397 56 T N 1.123 115.771 114.554 0.157 0.000 2.849 56 T HA 0.378 4.724 4.350 -0.007 0.000 0.284 56 T C -0.124 174.493 174.700 -0.138 0.000 1.004 56 T CA -0.842 61.222 62.100 -0.060 0.000 1.021 56 T CB 0.890 69.703 68.868 -0.093 0.000 1.013 56 T HN 0.249 nan 8.240 nan 0.000 0.527 57 L N 2.745 123.720 121.223 -0.413 0.000 2.325 57 L HA 0.531 4.867 4.340 -0.007 0.000 0.278 57 L C -2.177 174.580 176.870 -0.190 0.000 1.023 57 L CA -2.246 52.402 54.840 -0.320 0.000 0.811 57 L CB 0.908 42.613 42.059 -0.590 0.000 1.249 57 L HN 0.534 nan 8.230 nan 0.000 0.431 58 P HA -0.019 nan 4.420 nan 0.000 0.269 58 P C 0.089 177.350 177.300 -0.066 0.000 1.217 58 P CA 0.023 63.086 63.100 -0.062 0.000 0.783 58 P CB 0.643 32.326 31.700 -0.029 0.000 0.898 59 E N 0.153 120.323 120.200 -0.049 0.000 2.106 59 E HA -0.171 4.175 4.350 -0.007 0.000 0.192 59 E C 1.748 178.332 176.600 -0.027 0.000 0.984 59 E CA 1.543 57.918 56.400 -0.041 0.000 0.806 59 E CB -0.125 29.556 29.700 -0.032 0.000 0.750 59 E HN 0.557 nan 8.360 nan 0.000 0.458 60 T N -0.219 114.322 114.554 -0.022 0.000 2.788 60 T HA -0.169 4.177 4.350 -0.007 0.000 0.268 60 T C 1.516 176.206 174.700 -0.017 0.000 1.044 60 T CA 1.739 63.830 62.100 -0.015 0.000 1.139 60 T CB -0.092 68.770 68.868 -0.009 0.000 0.867 60 T HN 0.076 nan 8.240 nan 0.000 0.454 61 E N 0.522 120.708 120.200 -0.023 0.000 2.208 61 E HA 0.039 4.385 4.350 -0.007 0.000 0.193 61 E C 2.307 178.910 176.600 0.005 0.000 0.988 61 E CA 0.629 57.009 56.400 -0.034 0.000 0.828 61 E CB -0.188 29.480 29.700 -0.053 0.000 0.763 61 E HN 0.597 nan 8.360 nan 0.000 0.478 62 Q N 0.107 119.912 119.800 0.008 0.000 2.224 62 Q HA -0.133 4.203 4.340 -0.007 0.000 0.203 62 Q C 0.596 176.632 176.000 0.060 0.000 0.970 62 Q CA 1.104 56.931 55.803 0.041 0.000 0.865 62 Q CB 0.271 28.986 28.738 -0.038 0.000 0.922 62 Q HN 0.228 nan 8.270 nan 0.000 0.445 63 D N -0.166 120.251 120.400 0.028 0.000 2.350 63 D HA 0.054 4.689 4.640 -0.007 0.000 0.213 63 D C 0.176 176.493 176.300 0.027 0.000 1.031 63 D CA 0.040 54.054 54.000 0.022 0.000 0.861 63 D CB 0.273 41.075 40.800 0.002 0.000 0.926 63 D HN 0.239 nan 8.370 nan 0.000 0.520 64 I N 1.516 122.105 120.570 0.032 0.000 2.618 64 I HA -0.066 4.100 4.170 -0.007 0.000 0.284 64 I C -0.212 175.930 176.117 0.041 0.000 1.146 64 I CA -0.167 61.138 61.300 0.008 0.000 1.425 64 I CB 0.835 38.813 38.000 -0.036 0.000 1.383 64 I HN -0.346 nan 8.210 nan 0.000 0.562 65 V N 8.633 128.552 119.914 0.009 0.000 2.427 65 V HA 0.077 4.193 4.120 -0.007 0.000 0.268 65 V C 0.250 176.366 176.094 0.037 0.000 1.046 65 V CA -0.545 61.771 62.300 0.027 0.000 0.970 65 V CB 0.832 32.659 31.823 0.006 0.000 1.001 65 V HN 0.447 nan 8.190 nan 0.000 0.476 66 V N 5.803 125.770 119.914 0.088 0.000 2.585 66 V HA 0.098 4.214 4.120 -0.007 0.000 0.296 66 V C 0.338 176.492 176.094 0.100 0.000 1.035 66 V CA 0.254 62.625 62.300 0.118 0.000 1.084 66 V CB 0.841 32.766 31.823 0.171 0.000 0.953 66 V HN 0.960 nan 8.190 nan 0.000 0.483 67 Q N 2.324 122.202 119.800 0.130 0.000 2.306 67 Q HA 0.452 4.788 4.340 -0.007 0.000 0.269 67 Q C -0.305 175.825 176.000 0.218 0.000 1.053 67 Q CA -0.831 55.066 55.803 0.156 0.000 0.879 67 Q CB 1.842 30.673 28.738 0.155 0.000 1.344 67 Q HN 0.812 nan 8.270 nan 0.000 0.464 68 E N -0.344 119.977 120.200 0.201 0.000 2.366 68 E HA 0.112 4.458 4.350 -0.007 0.000 0.266 68 E C -0.942 175.794 176.600 0.228 0.000 1.051 68 E CA -0.384 56.120 56.400 0.174 0.000 0.884 68 E CB 0.682 30.455 29.700 0.121 0.000 1.006 68 E HN 0.553 nan 8.360 nan 0.000 0.417 69 C N 4.830 124.211 119.300 0.135 0.000 3.183 69 C HA 0.188 4.644 4.460 -0.007 0.000 0.545 69 C C 0.011 175.096 174.990 0.157 0.000 1.044 69 C CA -0.146 58.906 59.018 0.056 0.000 1.117 69 C CB -1.917 25.801 27.740 -0.036 0.000 1.393 69 C HN 0.364 nan 8.230 nan 0.000 0.611 70 K N 2.517 123.014 120.400 0.161 0.000 2.422 70 K HA 0.369 4.685 4.320 -0.007 0.000 0.251 70 K C -2.745 173.707 176.600 -0.246 0.000 0.933 70 K CA -1.538 54.769 56.287 0.033 0.000 0.798 70 K CB 2.262 34.779 32.500 0.028 0.000 1.238 70 K HN -0.021 nan 8.250 nan 0.000 0.428 71 P HA 0.094 nan 4.420 nan 0.000 0.249 71 P C -1.258 175.868 177.300 -0.291 0.000 1.737 71 P CA 0.314 62.860 63.100 -0.924 0.000 1.128 71 P CB 0.139 31.196 31.700 -1.071 0.000 1.942 72 E N 0.761 120.935 120.200 -0.043 0.000 2.343 72 E HA 0.459 4.804 4.350 -0.007 0.000 0.278 72 E C 0.679 177.336 176.600 0.096 0.000 0.910 72 E CA -0.520 55.894 56.400 0.024 0.000 0.757 72 E CB 1.721 31.442 29.700 0.034 0.000 1.218 72 E HN 0.288 nan 8.360 nan 0.000 0.435 73 G N 3.692 112.522 108.800 0.049 0.000 2.677 73 G HA2 -0.431 3.524 3.960 -0.007 0.000 0.321 73 G HA3 -0.431 3.524 3.960 -0.007 0.000 0.321 73 G C 0.855 175.788 174.900 0.055 0.000 1.181 73 G CA 0.711 45.836 45.100 0.041 0.000 0.965 73 G HN 0.616 nan 8.290 nan 0.000 0.548 74 N N 0.408 119.116 118.700 0.014 0.000 2.244 74 N HA 0.029 4.764 4.740 -0.007 0.000 0.183 74 N C 2.103 177.651 175.510 0.064 0.000 1.016 74 N CA 1.548 54.599 53.050 0.003 0.000 0.866 74 N CB -0.366 37.971 38.487 -0.251 0.000 0.980 74 N HN 0.401 nan 8.380 nan 0.000 0.430 75 F N 1.252 121.263 119.950 0.102 0.000 2.171 75 F HA 0.025 4.548 4.527 -0.007 0.000 0.300 75 F C 2.153 177.972 175.800 0.032 0.000 1.090 75 F CA 0.478 58.548 58.000 0.117 0.000 1.293 75 F CB -0.531 38.564 39.000 0.159 0.000 1.013 75 F HN -0.018 nan 8.300 nan 0.000 0.486 76 L N -0.424 120.887 121.223 0.147 0.000 2.456 76 L HA -0.148 4.187 4.340 -0.007 0.000 0.224 76 L C 1.669 178.559 176.870 0.034 0.000 1.148 76 L CA 1.060 55.922 54.840 0.037 0.000 0.825 76 L CB -0.327 41.729 42.059 -0.007 0.000 0.937 76 L HN 0.191 nan 8.230 nan 0.000 0.450 77 E N -1.614 118.623 120.200 0.062 0.000 2.472 77 E HA 0.046 4.391 4.350 -0.007 0.000 0.196 77 E C 0.397 176.957 176.600 -0.066 0.000 1.033 77 E CA -0.242 56.153 56.400 -0.007 0.000 0.886 77 E CB 0.312 30.019 29.700 0.011 0.000 0.944 77 E HN 0.384 nan 8.360 nan 0.000 0.492 78 C N 2.419 121.735 119.300 0.026 0.000 2.585 78 C HA 0.085 4.541 4.460 -0.007 0.000 0.406 78 C C 1.565 176.552 174.990 -0.006 0.000 1.312 78 C CA -0.732 58.298 59.018 0.021 0.000 1.924 78 C CB 0.301 28.116 27.740 0.125 0.000 2.578 78 C HN 0.395 nan 8.230 nan 0.000 0.580 79 D N 0.575 120.965 120.400 -0.017 0.000 2.224 79 D HA -0.001 4.635 4.640 -0.007 0.000 0.205 79 D C 0.355 176.628 176.300 -0.045 0.000 0.965 79 D CA 1.261 55.253 54.000 -0.014 0.000 0.852 79 D CB 0.399 41.210 40.800 0.018 0.000 0.947 79 D HN 0.387 nan 8.370 nan 0.000 0.494 80 V N 0.509 120.371 119.914 -0.087 0.000 2.891 80 V HA 0.272 4.387 4.120 -0.007 0.000 0.304 80 V C -1.564 174.298 176.094 -0.387 0.000 1.171 80 V CA -0.659 61.477 62.300 -0.274 0.000 0.943 80 V CB 2.596 34.212 31.823 -0.346 0.000 1.037 80 V HN -0.269 nan 8.190 nan 0.000 0.427 81 V N 7.375 127.019 119.914 -0.450 0.000 2.349 81 V HA 0.507 4.623 4.120 -0.007 0.000 0.284 81 V C -0.415 175.364 176.094 -0.525 0.000 1.014 81 V CA -0.513 61.582 62.300 -0.341 0.000 0.826 81 V CB 1.160 32.925 31.823 -0.097 0.000 1.009 81 V HN 0.707 nan 8.190 nan 0.000 0.431 82 F N 2.294 122.035 119.950 -0.348 0.000 2.418 82 F HA 0.554 5.078 4.527 -0.006 0.000 0.341 82 F C 0.912 176.402 175.800 -0.517 0.000 1.120 82 F CA 0.086 57.717 58.000 -0.615 0.000 1.232 82 F CB 1.301 39.502 39.000 -1.330 0.000 1.175 82 F HN 0.436 nan 8.300 nan 0.000 0.569 83 S N 0.616 116.185 115.700 -0.219 0.000 2.672 83 S HA 0.607 5.073 4.470 -0.007 0.000 0.291 83 S C 0.060 174.695 174.600 0.059 0.000 1.145 83 S CA -0.354 57.776 58.200 -0.117 0.000 1.013 83 S CB 0.960 64.070 63.200 -0.149 0.000 1.017 83 S HN 0.913 nan 8.310 nan 0.000 0.487 84 G N 4.401 113.259 108.800 0.096 0.000 4.044 84 G HA2 0.319 4.274 3.960 -0.007 0.000 0.297 84 G HA3 0.319 4.274 3.960 -0.007 0.000 0.297 84 G C 0.017 174.959 174.900 0.070 0.000 1.101 84 G CA -0.300 44.891 45.100 0.152 0.000 0.884 84 G HN 0.635 nan 8.290 nan 0.000 0.538 85 L N 0.763 121.998 121.223 0.020 0.000 2.461 85 L HA 0.137 4.473 4.340 -0.007 0.000 0.272 85 L C 0.624 177.495 176.870 0.002 0.000 1.197 85 L CA -0.542 54.296 54.840 -0.003 0.000 0.836 85 L CB 0.711 42.743 42.059 -0.045 0.000 1.105 85 L HN 0.149 nan 8.230 nan 0.000 0.477 86 D N 1.744 122.144 120.400 0.000 0.000 2.488 86 D HA 0.046 4.682 4.640 -0.007 0.000 0.238 86 D C 0.839 177.127 176.300 -0.021 0.000 1.138 86 D CA 0.515 54.511 54.000 -0.007 0.000 0.873 86 D CB 1.473 42.271 40.800 -0.004 0.000 1.183 86 D HN 0.561 nan 8.370 nan 0.000 0.458 87 A N 3.898 126.700 122.820 -0.030 0.000 2.070 87 A HA -0.175 4.140 4.320 -0.007 0.000 0.220 87 A C 1.683 179.233 177.584 -0.056 0.000 1.159 87 A CA 1.291 53.297 52.037 -0.053 0.000 0.656 87 A CB -0.283 18.680 19.000 -0.063 0.000 0.800 87 A HN 0.702 nan 8.150 nan 0.000 0.453 88 D N -0.408 119.969 120.400 -0.038 0.000 2.219 88 D HA -0.100 4.536 4.640 -0.007 0.000 0.205 88 D C 1.861 178.145 176.300 -0.026 0.000 0.970 88 D CA 1.912 55.893 54.000 -0.032 0.000 0.851 88 D CB 0.002 40.790 40.800 -0.020 0.000 0.943 88 D HN 0.557 nan 8.370 nan 0.000 0.488 89 V N -3.060 116.841 119.914 -0.022 0.000 3.612 89 V HA 0.438 4.554 4.120 -0.007 0.000 0.268 89 V C 2.095 178.182 176.094 -0.011 0.000 1.365 89 V CA 0.470 62.763 62.300 -0.012 0.000 1.044 89 V CB 0.187 32.007 31.823 -0.005 0.000 0.820 89 V HN 0.012 nan 8.190 nan 0.000 0.444 90 A N 2.022 124.828 122.820 -0.024 0.000 1.933 90 A HA 0.080 4.395 4.320 -0.007 0.000 0.218 90 A C 2.316 179.922 177.584 0.036 0.000 1.175 90 A CA 2.154 54.182 52.037 -0.014 0.000 0.628 90 A CB -1.417 17.569 19.000 -0.024 0.000 0.814 90 A HN 0.759 nan 8.150 nan 0.000 0.444 91 G N 0.251 109.036 108.800 -0.024 0.000 2.672 91 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.218 91 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.218 91 G C 1.139 176.144 174.900 0.175 0.000 1.238 91 G CA 1.462 46.555 45.100 -0.012 0.000 0.791 91 G HN 0.465 nan 8.290 nan 0.000 0.606 92 D N 0.351 120.807 120.400 0.092 0.000 2.097 92 D HA -0.062 4.574 4.640 -0.007 0.000 0.195 92 D C 2.576 178.940 176.300 0.105 0.000 0.989 92 D CA 0.605 54.662 54.000 0.095 0.000 0.827 92 D CB -0.265 40.567 40.800 0.054 0.000 0.966 92 D HN 0.414 nan 8.370 nan 0.000 0.456 93 I N 0.820 121.442 120.570 0.086 0.000 2.163 93 I HA -0.226 3.940 4.170 -0.007 0.000 0.240 93 I C 2.213 178.411 176.117 0.134 0.000 1.081 93 I CA 1.185 62.542 61.300 0.095 0.000 1.353 93 I CB -0.212 37.790 38.000 0.003 0.000 1.054 93 I HN -0.034 nan 8.210 nan 0.000 0.407 94 E N 0.603 120.843 120.200 0.066 0.000 2.153 94 E HA -0.271 4.075 4.350 -0.007 0.000 0.194 94 E C 2.124 178.756 176.600 0.054 0.000 0.988 94 E CA 1.023 57.443 56.400 0.032 0.000 0.811 94 E CB -0.057 29.689 29.700 0.076 0.000 0.746 94 E HN 0.339 nan 8.360 nan 0.000 0.466 95 K N 0.827 121.268 120.400 0.068 0.000 2.026 95 K HA -0.153 4.163 4.320 -0.007 0.000 0.208 95 K C 2.276 178.887 176.600 0.018 0.000 1.048 95 K CA 1.708 57.985 56.287 -0.016 0.000 0.929 95 K CB -0.020 32.510 32.500 0.051 0.000 0.713 95 K HN 0.110 nan 8.250 nan 0.000 0.439 96 S N -0.094 115.647 115.700 0.068 0.000 2.402 96 S HA -0.116 4.350 4.470 -0.007 0.000 0.229 96 S C 1.857 176.445 174.600 -0.019 0.000 1.021 96 S CA 0.738 58.951 58.200 0.022 0.000 0.974 96 S CB -0.585 62.627 63.200 0.020 0.000 0.800 96 S HN 0.226 nan 8.310 nan 0.000 0.484 97 F N 2.040 121.922 119.950 -0.114 0.000 2.102 97 F HA -0.025 4.498 4.527 -0.007 0.000 0.298 97 F C 2.653 178.366 175.800 -0.145 0.000 1.105 97 F CA 0.822 58.736 58.000 -0.144 0.000 1.239 97 F CB -0.843 38.046 39.000 -0.186 0.000 0.991 97 F HN 0.040 nan 8.300 nan 0.000 0.474 98 V N -0.113 119.816 119.914 0.024 0.000 2.295 98 V HA -0.301 3.815 4.120 -0.007 0.000 0.246 98 V C 2.147 178.204 176.094 -0.061 0.000 1.049 98 V CA 2.095 64.359 62.300 -0.060 0.000 1.024 98 V CB -0.665 31.105 31.823 -0.088 0.000 0.648 98 V HN 0.317 nan 8.190 nan 0.000 0.447 99 E N 0.255 120.424 120.200 -0.053 0.000 2.171 99 E HA -0.211 4.135 4.350 -0.007 0.000 0.197 99 E C 2.047 178.605 176.600 -0.070 0.000 0.997 99 E CA 1.319 57.688 56.400 -0.053 0.000 0.810 99 E CB -0.306 29.368 29.700 -0.044 0.000 0.738 99 E HN 0.612 nan 8.360 nan 0.000 0.467 100 A N 0.044 122.800 122.820 -0.107 0.000 2.235 100 A HA 0.221 4.537 4.320 -0.007 0.000 0.208 100 A C 1.589 179.110 177.584 -0.104 0.000 1.172 100 A CA 0.806 52.765 52.037 -0.130 0.000 0.786 100 A CB -0.322 18.544 19.000 -0.225 0.000 0.804 100 A HN 0.335 nan 8.150 nan 0.000 0.479 101 G N -1.441 107.306 108.800 -0.087 0.000 2.132 101 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.228 101 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.228 101 G C -0.019 174.814 174.900 -0.112 0.000 1.000 101 G CA 0.277 45.332 45.100 -0.075 0.000 0.693 101 G HN 0.425 nan 8.290 nan 0.000 0.515 102 L N 0.194 121.333 121.223 -0.140 0.000 2.375 102 L HA 0.769 5.105 4.340 -0.007 0.000 0.268 102 L C 0.927 177.571 176.870 -0.377 0.000 1.058 102 L CA -0.569 54.169 54.840 -0.169 0.000 0.803 102 L CB 1.714 43.746 42.059 -0.045 0.000 1.212 102 L HN 0.275 nan 8.230 nan 0.000 0.451 103 A N 2.270 124.809 122.820 -0.468 0.000 2.260 103 A HA 0.593 4.909 4.320 -0.007 0.000 0.312 103 A C -0.576 176.707 177.584 -0.502 0.000 1.321 103 A CA -0.398 51.125 52.037 -0.857 0.000 0.928 103 A CB 0.207 18.819 19.000 -0.647 0.000 1.158 103 A HN 0.372 nan 8.150 nan 0.000 0.542 104 V N 3.517 123.167 119.914 -0.441 0.000 2.398 104 V HA 0.396 4.512 4.120 -0.007 0.000 0.286 104 V C -0.215 175.799 176.094 -0.133 0.000 1.026 104 V CA -0.533 61.615 62.300 -0.252 0.000 0.868 104 V CB 1.540 33.257 31.823 -0.177 0.000 0.982 104 V HN 0.546 nan 8.190 nan 0.000 0.443 105 V N 3.961 123.773 119.914 -0.170 0.000 2.326 105 V HA 0.487 4.602 4.120 -0.007 0.000 0.281 105 V C 0.103 176.223 176.094 0.043 0.000 1.015 105 V CA -0.077 62.215 62.300 -0.014 0.000 0.823 105 V CB 1.517 33.338 31.823 -0.003 0.000 1.009 105 V HN 0.892 nan 8.190 nan 0.000 0.436 106 S N 3.469 119.224 115.700 0.092 0.000 2.482 106 S HA 0.406 4.872 4.470 -0.007 0.000 0.303 106 S C 0.638 175.330 174.600 0.154 0.000 1.091 106 S CA -0.591 57.668 58.200 0.099 0.000 1.057 106 S CB 1.465 64.705 63.200 0.067 0.000 1.031 106 S HN 0.731 nan 8.310 nan 0.000 0.485 107 N N 3.235 122.043 118.700 0.181 0.000 2.353 107 N HA 0.261 4.997 4.740 -0.007 0.000 0.185 107 N C 0.356 175.919 175.510 0.089 0.000 1.098 107 N CA 0.329 53.471 53.050 0.153 0.000 0.872 107 N CB 0.109 38.708 38.487 0.186 0.000 0.970 107 N HN 0.716 nan 8.380 nan 0.000 0.467 108 A N 0.906 123.768 122.820 0.071 0.000 2.462 108 A HA 0.108 4.424 4.320 -0.007 0.000 0.243 108 A C 1.265 178.858 177.584 0.014 0.000 1.076 108 A CA -0.260 51.793 52.037 0.028 0.000 0.773 108 A CB 0.235 19.243 19.000 0.012 0.000 1.010 108 A HN 0.555 nan 8.150 nan 0.000 0.493 109 K N 1.958 122.342 120.400 -0.025 0.000 2.365 109 K HA -0.103 4.213 4.320 -0.007 0.000 0.199 109 K C 0.911 177.451 176.600 -0.099 0.000 1.045 109 K CA 1.134 57.393 56.287 -0.047 0.000 0.962 109 K CB -0.198 32.262 32.500 -0.065 0.000 0.759 109 K HN 0.720 nan 8.250 nan 0.000 0.469 110 N N 0.709 119.313 118.700 -0.160 0.000 2.037 110 N HA -0.211 4.525 4.740 -0.007 0.000 0.196 110 N C 0.738 175.991 175.510 -0.429 0.000 1.034 110 N CA 1.795 54.628 53.050 -0.361 0.000 0.861 110 N CB -0.260 37.906 38.487 -0.535 0.000 1.039 110 N HN 0.342 nan 8.380 nan 0.000 0.427 111 Y N 0.675 120.969 120.300 -0.010 0.000 2.485 111 Y HA 0.272 4.817 4.550 -0.007 0.000 0.260 111 Y C 1.874 177.787 175.900 0.021 0.000 1.173 111 Y CA -0.378 57.727 58.100 0.009 0.000 1.252 111 Y CB 0.132 38.608 38.460 0.028 0.000 1.123 111 Y HN -0.056 nan 8.280 nan 0.000 0.524 112 R N 0.317 120.872 120.500 0.092 0.000 2.103 112 R HA -0.137 4.198 4.340 -0.007 0.000 0.242 112 R C 1.510 177.877 176.300 0.112 0.000 1.142 112 R CA 1.515 57.669 56.100 0.090 0.000 0.960 112 R CB -0.124 30.203 30.300 0.045 0.000 0.858 112 R HN 0.294 nan 8.270 nan 0.000 0.439 113 R N 0.834 121.322 120.500 -0.021 0.000 2.317 113 R HA 0.047 4.382 4.340 -0.007 0.000 0.208 113 R C 0.185 176.554 176.300 0.116 0.000 0.914 113 R CA -0.086 55.970 56.100 -0.074 0.000 1.060 113 R CB 0.141 30.075 30.300 -0.610 0.000 1.015 113 R HN 0.278 nan 8.270 nan 0.000 0.498 114 E N 1.876 122.171 120.200 0.159 0.000 2.376 114 E HA -0.039 4.307 4.350 -0.007 0.000 0.266 114 E C 0.341 177.080 176.600 0.233 0.000 1.009 114 E CA 0.038 56.556 56.400 0.197 0.000 0.902 114 E CB 0.806 30.654 29.700 0.247 0.000 0.972 114 E HN -0.021 nan 8.360 nan 0.000 0.439 115 K N 2.697 123.224 120.400 0.212 0.000 2.103 115 K HA -0.161 4.155 4.320 -0.007 0.000 0.207 115 K C 0.935 177.702 176.600 0.278 0.000 1.048 115 K CA 1.668 58.097 56.287 0.236 0.000 0.930 115 K CB 0.039 32.633 32.500 0.156 0.000 0.716 115 K HN 0.611 nan 8.250 nan 0.000 0.444 116 D N 0.051 120.574 120.400 0.206 0.000 2.325 116 D HA -0.009 4.627 4.640 -0.007 0.000 0.225 116 D C -0.111 176.360 176.300 0.285 0.000 1.096 116 D CA 0.009 54.116 54.000 0.177 0.000 0.844 116 D CB 0.162 41.005 40.800 0.072 0.000 0.925 116 D HN -0.166 nan 8.370 nan 0.000 0.513 117 V N 1.941 122.057 119.914 0.335 0.000 2.347 117 V HA 0.285 4.401 4.120 -0.007 0.000 0.280 117 V C -2.304 173.900 176.094 0.183 0.000 1.021 117 V CA -1.804 60.654 62.300 0.263 0.000 0.847 117 V CB 1.716 33.653 31.823 0.190 0.000 0.990 117 V HN -0.088 nan 8.190 nan 0.000 0.444 118 P HA 0.139 nan 4.420 nan 0.000 0.267 118 P C -0.755 176.484 177.300 -0.101 0.000 1.205 118 P CA -0.215 62.797 63.100 -0.147 0.000 0.765 118 P CB 0.563 32.350 31.700 0.145 0.000 0.828 119 L N 5.973 127.075 121.223 -0.201 0.000 2.295 119 L HA 0.389 4.725 4.340 -0.007 0.000 0.281 119 L C -1.141 175.725 176.870 -0.006 0.000 1.018 119 L CA -0.296 54.524 54.840 -0.034 0.000 0.841 119 L CB 0.863 42.927 42.059 0.008 0.000 1.218 119 L HN 0.034 nan 8.230 nan 0.000 0.424 120 V N 5.892 125.828 119.914 0.036 0.000 2.409 120 V HA 0.406 4.522 4.120 -0.007 0.000 0.291 120 V C -0.277 175.847 176.094 0.049 0.000 1.020 120 V CA -0.714 61.611 62.300 0.042 0.000 0.848 120 V CB 1.891 33.759 31.823 0.075 0.000 0.990 120 V HN 0.408 nan 8.190 nan 0.000 0.430 121 V N 8.717 128.647 119.914 0.027 0.000 2.320 121 V HA 0.232 4.348 4.120 -0.007 0.000 0.265 121 V C -1.038 175.083 176.094 0.046 0.000 1.048 121 V CA -1.188 61.135 62.300 0.038 0.000 0.865 121 V CB 1.488 33.325 31.823 0.024 0.000 1.043 121 V HN 0.759 nan 8.190 nan 0.000 0.474 122 P HA -0.136 nan 4.420 nan 0.000 0.223 122 P C 1.225 178.574 177.300 0.082 0.000 1.144 122 P CA 1.165 64.313 63.100 0.080 0.000 0.783 122 P CB 0.197 31.958 31.700 0.101 0.000 0.771 123 I N -5.319 115.303 120.570 0.087 0.000 3.793 123 I HA 0.095 4.261 4.170 -0.007 0.000 0.315 123 I C 1.289 177.491 176.117 0.141 0.000 1.275 123 I CA 0.155 61.526 61.300 0.118 0.000 1.214 123 I CB -0.031 38.045 38.000 0.127 0.000 1.018 123 I HN -0.278 nan 8.210 nan 0.000 0.439 124 V N 1.672 121.633 119.914 0.079 0.000 3.054 124 V HA 0.137 4.253 4.120 -0.007 0.000 0.227 124 V C 0.628 176.718 176.094 -0.007 0.000 1.252 124 V CA 0.752 63.074 62.300 0.037 0.000 1.279 124 V CB 0.136 31.954 31.823 -0.008 0.000 1.118 124 V HN 0.651 nan 8.190 nan 0.000 0.504 125 N N 0.975 119.639 118.700 -0.060 0.000 2.660 125 N HA 0.171 4.907 4.740 -0.007 0.000 0.316 125 N C -2.062 173.405 175.510 -0.072 0.000 1.774 125 N CA -1.457 51.493 53.050 -0.167 0.000 0.946 125 N CB 0.668 38.892 38.487 -0.439 0.000 1.322 125 N HN 0.280 nan 8.380 nan 0.000 0.492 126 P HA -0.145 nan 4.420 nan 0.000 0.225 126 P C 1.030 178.382 177.300 0.085 0.000 1.148 126 P CA 1.146 64.282 63.100 0.059 0.000 0.779 126 P CB 0.343 32.082 31.700 0.065 0.000 0.780 127 E N -0.076 120.173 120.200 0.080 0.000 2.274 127 E HA -0.204 4.142 4.350 -0.007 0.000 0.194 127 E C 1.567 178.324 176.600 0.262 0.000 0.996 127 E CA 0.909 57.389 56.400 0.133 0.000 0.840 127 E CB -1.456 28.313 29.700 0.115 0.000 0.772 127 E HN 0.480 nan 8.360 nan 0.000 0.491 128 H N 0.497 119.656 119.070 0.149 0.000 2.521 128 H HA 0.087 4.639 4.556 -0.007 0.000 0.286 128 H C 1.959 177.451 175.328 0.272 0.000 1.034 128 H CA 0.561 56.782 56.048 0.287 0.000 1.278 128 H CB 0.118 29.990 29.762 0.184 0.000 1.386 128 H HN 0.156 nan 8.280 nan 0.000 0.567 129 I N 0.805 121.523 120.570 0.248 0.000 2.614 129 I HA -0.209 3.957 4.170 -0.007 0.000 0.258 129 I C 1.449 177.596 176.117 0.049 0.000 1.189 129 I CA 0.582 61.955 61.300 0.121 0.000 1.462 129 I CB -0.079 37.963 38.000 0.070 0.000 1.092 129 I HN 0.200 nan 8.210 nan 0.000 0.442 130 D N 0.765 121.209 120.400 0.073 0.000 2.190 130 D HA -0.154 4.482 4.640 -0.007 0.000 0.200 130 D C 2.343 178.624 176.300 -0.032 0.000 0.992 130 D CA 1.075 55.085 54.000 0.016 0.000 0.854 130 D CB -0.342 40.477 40.800 0.031 0.000 0.936 130 D HN 0.173 nan 8.370 nan 0.000 0.462 131 V N 1.147 121.043 119.914 -0.031 0.000 2.287 131 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 131 V C 2.756 178.788 176.094 -0.103 0.000 1.053 131 V CA 1.912 64.143 62.300 -0.116 0.000 1.027 131 V CB -0.744 30.937 31.823 -0.237 0.000 0.646 131 V HN 0.231 nan 8.190 nan 0.000 0.447 132 V N -1.543 118.302 119.914 -0.115 0.000 2.591 132 V HA -0.156 3.959 4.120 -0.007 0.000 0.249 132 V C 2.230 178.171 176.094 -0.255 0.000 1.053 132 V CA 2.096 64.249 62.300 -0.246 0.000 1.068 132 V CB -0.631 30.875 31.823 -0.529 0.000 0.689 132 V HN 0.621 nan 8.190 nan 0.000 0.462 133 E N 1.127 121.213 120.200 -0.190 0.000 2.058 133 E HA -0.279 4.067 4.350 -0.007 0.000 0.194 133 E C 2.096 178.648 176.600 -0.080 0.000 0.997 133 E CA 1.941 58.265 56.400 -0.126 0.000 0.801 133 E CB -0.118 29.539 29.700 -0.072 0.000 0.746 133 E HN 0.695 nan 8.360 nan 0.000 0.450 134 N N 0.882 119.541 118.700 -0.069 0.000 2.106 134 N HA -0.167 4.569 4.740 -0.007 0.000 0.188 134 N C 1.709 177.191 175.510 -0.047 0.000 1.029 134 N CA 0.962 53.982 53.050 -0.051 0.000 0.848 134 N CB -0.368 38.088 38.487 -0.052 0.000 1.007 134 N HN 0.175 nan 8.380 nan 0.000 0.423 135 K N 1.025 121.390 120.400 -0.058 0.000 2.032 135 K HA -0.095 4.220 4.320 -0.007 0.000 0.209 135 K C 1.859 178.449 176.600 -0.017 0.000 1.048 135 K CA 1.100 57.364 56.287 -0.038 0.000 0.927 135 K CB -0.039 32.437 32.500 -0.039 0.000 0.712 135 K HN -0.084 nan 8.250 nan 0.000 0.441 136 V N 1.431 121.329 119.914 -0.028 0.000 2.270 136 V HA -0.227 3.889 4.120 -0.007 0.000 0.245 136 V C 2.155 178.257 176.094 0.012 0.000 1.043 136 V CA 1.862 64.170 62.300 0.014 0.000 1.014 136 V CB -0.333 31.499 31.823 0.015 0.000 0.645 136 V HN 0.346 nan 8.190 nan 0.000 0.447 137 K N -0.657 119.740 120.400 -0.006 0.000 2.155 137 K HA -0.126 4.189 4.320 -0.007 0.000 0.203 137 K C 2.280 178.879 176.600 -0.001 0.000 1.052 137 K CA 0.888 57.175 56.287 -0.001 0.000 0.948 137 K CB -0.143 32.353 32.500 -0.007 0.000 0.728 137 K HN 0.385 nan 8.250 nan 0.000 0.448 138 Q N 0.159 119.955 119.800 -0.007 0.000 2.123 138 Q HA -0.044 4.292 4.340 -0.007 0.000 0.199 138 Q C 2.162 178.162 176.000 -0.001 0.000 0.966 138 Q CA 1.300 57.099 55.803 -0.006 0.000 0.845 138 Q CB -0.151 28.580 28.738 -0.012 0.000 0.907 138 Q HN 0.301 nan 8.270 nan 0.000 0.439 139 A N 0.382 123.204 122.820 0.004 0.000 1.902 139 A HA -0.113 4.203 4.320 -0.007 0.000 0.217 139 A C 2.269 179.860 177.584 0.011 0.000 1.181 139 A CA 1.580 53.623 52.037 0.009 0.000 0.623 139 A CB -0.748 18.263 19.000 0.019 0.000 0.818 139 A HN 0.235 nan 8.150 nan 0.000 0.443 140 V N 0.694 120.617 119.914 0.013 0.000 2.591 140 V HA -0.127 3.989 4.120 -0.007 0.000 0.249 140 V C 2.728 178.826 176.094 0.008 0.000 1.053 140 V CA 2.523 64.831 62.300 0.013 0.000 1.068 140 V CB -0.322 31.512 31.823 0.019 0.000 0.689 140 V HN 0.788 nan 8.190 nan 0.000 0.462 141 S N -0.390 115.313 115.700 0.005 0.000 2.423 141 S HA -0.150 4.316 4.470 -0.007 0.000 0.231 141 S C 1.752 176.352 174.600 0.001 0.000 1.014 141 S CA 1.206 59.407 58.200 0.002 0.000 0.965 141 S CB -0.485 62.715 63.200 0.000 0.000 0.785 141 S HN 0.706 nan 8.310 nan 0.000 0.495 142 K N 0.688 121.089 120.400 0.002 0.000 2.458 142 K HA 0.315 4.630 4.320 -0.007 0.000 0.194 142 K C 1.312 177.913 176.600 0.001 0.000 1.024 142 K CA 0.363 56.650 56.287 0.001 0.000 1.108 142 K CB -0.105 32.395 32.500 0.000 0.000 0.846 142 K HN 0.548 nan 8.250 nan 0.000 0.518 143 G N 0.776 109.577 108.800 0.002 0.000 2.195 143 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.246 143 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.246 143 G C 0.513 175.415 174.900 0.003 0.000 0.984 143 G CA -0.170 44.931 45.100 0.002 0.000 0.633 143 G HN 0.517 nan 8.290 nan 0.000 0.525 144 G N -0.150 108.652 108.800 0.004 0.000 2.621 144 G HA2 0.506 4.462 3.960 -0.007 0.000 0.271 144 G HA3 0.506 4.462 3.960 -0.007 0.000 0.271 144 G C 0.139 175.043 174.900 0.007 0.000 1.236 144 G CA -0.215 44.888 45.100 0.004 0.000 0.958 144 G HN 0.485 nan 8.290 nan 0.000 0.512 145 K N 0.640 121.043 120.400 0.006 0.000 2.368 145 K HA 0.454 4.770 4.320 -0.007 0.000 0.282 145 K C 0.679 177.290 176.600 0.017 0.000 1.035 145 K CA -0.079 56.212 56.287 0.007 0.000 0.973 145 K CB 0.552 33.052 32.500 0.001 0.000 0.957 145 K HN 0.557 nan 8.250 nan 0.000 0.474 146 K N 4.609 125.023 120.400 0.024 0.000 2.437 146 K HA 0.004 4.319 4.320 -0.007 0.000 0.277 146 K C -1.597 175.033 176.600 0.050 0.000 1.073 146 K CA -0.694 55.621 56.287 0.047 0.000 1.105 146 K CB -0.928 31.604 32.500 0.053 0.000 0.881 146 K HN 0.496 nan 8.250 nan 0.000 0.475 147 P HA -0.057 nan 4.420 nan 0.000 0.217 147 P C 0.750 178.085 177.300 0.059 0.000 1.150 147 P CA 1.450 64.590 63.100 0.066 0.000 0.832 147 P CB -0.170 31.581 31.700 0.085 0.000 0.787 148 G N 0.490 109.350 108.800 0.100 0.000 2.777 148 G HA2 0.099 4.055 3.960 -0.007 0.000 0.686 148 G HA3 0.099 4.055 3.960 -0.007 0.000 0.686 148 G C -0.680 174.253 174.900 0.055 0.000 1.177 148 G CA -0.432 44.638 45.100 -0.050 0.000 0.775 148 G HN 0.460 nan 8.290 nan 0.000 0.613 149 F N -0.466 119.474 119.950 -0.018 0.000 2.779 149 F HA 0.875 5.398 4.527 -0.007 0.000 0.316 149 F C -0.819 174.963 175.800 -0.030 0.000 1.164 149 F CA -1.663 56.324 58.000 -0.021 0.000 0.924 149 F CB 1.391 40.391 39.000 -0.000 0.000 1.348 149 F HN 0.788 nan 8.300 nan 0.000 0.467 150 I N 2.040 122.777 120.570 0.278 0.000 2.533 150 I HA 0.652 4.817 4.170 -0.007 0.000 0.290 150 I C -1.749 174.527 176.117 0.267 0.000 1.056 150 I CA -0.893 60.513 61.300 0.177 0.000 1.057 150 I CB 1.727 39.732 38.000 0.008 0.000 1.240 150 I HN 0.642 nan 8.210 nan 0.000 0.423 151 I N 6.942 127.663 120.570 0.251 0.000 2.406 151 I HA 0.359 4.525 4.170 -0.007 0.000 0.290 151 I C -0.666 175.543 176.117 0.153 0.000 0.999 151 I CA -0.484 60.934 61.300 0.197 0.000 1.124 151 I CB 1.615 39.739 38.000 0.207 0.000 1.289 151 I HN 0.520 nan 8.210 nan 0.000 0.441 152 C N 6.760 126.140 119.300 0.135 0.000 2.365 152 C HA 0.528 4.984 4.460 -0.007 0.000 0.351 152 C C 0.340 175.401 174.990 0.119 0.000 1.240 152 C CA -0.598 58.496 59.018 0.128 0.000 2.062 152 C CB 0.286 28.101 27.740 0.125 0.000 2.387 152 C HN 0.492 nan 8.230 nan 0.000 0.537 153 I N 2.735 123.382 120.570 0.129 0.000 2.331 153 I HA 0.206 4.372 4.170 -0.007 0.000 0.292 153 I C 0.648 176.819 176.117 0.090 0.000 0.998 153 I CA 0.424 61.797 61.300 0.121 0.000 1.267 153 I CB 0.876 38.969 38.000 0.155 0.000 1.386 153 I HN 0.586 nan 8.210 nan 0.000 0.476 154 S N 5.359 121.104 115.700 0.074 0.000 2.593 154 S HA 0.145 4.611 4.470 -0.007 0.000 0.269 154 S C 0.156 174.786 174.600 0.050 0.000 1.334 154 S CA -0.812 57.425 58.200 0.061 0.000 1.015 154 S CB 0.375 63.607 63.200 0.054 0.000 0.912 154 S HN 0.725 nan 8.310 nan 0.000 0.541 155 N N 0.433 119.156 118.700 0.040 0.000 2.415 155 N HA 0.005 4.741 4.740 -0.007 0.000 0.248 155 N C 1.138 176.673 175.510 0.042 0.000 1.271 155 N CA -0.282 52.787 53.050 0.032 0.000 0.913 155 N CB -0.110 38.384 38.487 0.012 0.000 1.129 155 N HN 0.543 nan 8.380 nan 0.000 0.444 156 C N 0.674 120.013 119.300 0.064 0.000 2.396 156 C HA -0.152 4.304 4.460 -0.007 0.000 0.277 156 C C 2.895 177.956 174.990 0.119 0.000 1.231 156 C CA 1.229 60.312 59.018 0.108 0.000 1.775 156 C CB -1.351 26.497 27.740 0.180 0.000 2.036 156 C HN 0.834 nan 8.230 nan 0.000 0.484 157 S N -0.529 115.203 115.700 0.053 0.000 2.355 157 S HA -0.138 4.328 4.470 -0.007 0.000 0.222 157 S C 1.862 176.461 174.600 -0.002 0.000 1.031 157 S CA 1.995 60.185 58.200 -0.016 0.000 0.993 157 S CB -0.450 62.679 63.200 -0.118 0.000 0.859 157 S HN 0.765 nan 8.310 nan 0.000 0.453 158 T N 2.529 117.087 114.554 0.006 0.000 2.708 158 T HA -0.051 4.295 4.350 -0.007 0.000 0.266 158 T C 2.146 176.856 174.700 0.017 0.000 1.037 158 T CA 1.266 63.374 62.100 0.013 0.000 1.146 158 T CB -0.581 68.304 68.868 0.028 0.000 0.865 158 T HN 0.439 nan 8.240 nan 0.000 0.435 159 A N 1.453 124.290 122.820 0.029 0.000 1.940 159 A HA 0.048 4.364 4.320 -0.007 0.000 0.219 159 A C 2.624 180.227 177.584 0.032 0.000 1.176 159 A CA 1.959 54.015 52.037 0.033 0.000 0.631 159 A CB -1.391 17.635 19.000 0.043 0.000 0.814 159 A HN 0.527 nan 8.150 nan 0.000 0.446 160 G N -0.467 108.355 108.800 0.036 0.000 2.408 160 G HA2 -0.086 3.870 3.960 -0.007 0.000 0.217 160 G HA3 -0.086 3.870 3.960 -0.007 0.000 0.217 160 G C 1.462 176.369 174.900 0.011 0.000 1.150 160 G CA 1.148 46.266 45.100 0.029 0.000 0.776 160 G HN 0.479 nan 8.290 nan 0.000 0.542 161 L N 1.501 122.726 121.223 0.002 0.000 2.027 161 L HA -0.019 4.317 4.340 -0.007 0.000 0.206 161 L C 2.953 179.812 176.870 -0.018 0.000 1.074 161 L CA 2.269 57.102 54.840 -0.012 0.000 0.745 161 L CB -0.588 41.462 42.059 -0.015 0.000 0.898 161 L HN 0.203 nan 8.230 nan 0.000 0.433 162 V N -2.742 117.163 119.914 -0.016 0.000 2.719 162 V HA 0.069 4.185 4.120 -0.007 0.000 0.252 162 V C 2.520 178.594 176.094 -0.034 0.000 1.065 162 V CA 0.999 63.282 62.300 -0.028 0.000 1.086 162 V CB -1.679 30.127 31.823 -0.028 0.000 0.700 162 V HN 0.417 nan 8.190 nan 0.000 0.467 163 A N 2.226 125.038 122.820 -0.014 0.000 1.869 163 A HA -0.121 4.195 4.320 -0.007 0.000 0.218 163 A C 0.983 178.538 177.584 -0.048 0.000 1.203 163 A CA 2.462 54.495 52.037 -0.007 0.000 0.638 163 A CB -2.115 16.907 19.000 0.037 0.000 0.831 163 A HN 0.664 nan 8.150 nan 0.000 0.450 164 P HA -0.030 nan 4.420 nan 0.000 0.225 164 P C 1.389 178.638 177.300 -0.085 0.000 1.156 164 P CA 0.702 63.766 63.100 -0.060 0.000 0.787 164 P CB -0.161 31.520 31.700 -0.032 0.000 0.802 165 L N -0.621 120.558 121.223 -0.073 0.000 2.141 165 L HA -0.121 4.215 4.340 -0.007 0.000 0.209 165 L C 2.718 179.545 176.870 -0.071 0.000 1.094 165 L CA 1.205 56.012 54.840 -0.055 0.000 0.763 165 L CB -0.867 41.162 42.059 -0.051 0.000 0.908 165 L HN -0.029 nan 8.230 nan 0.000 0.437 166 K N 0.842 121.151 120.400 -0.153 0.000 1.985 166 K HA -0.110 4.206 4.320 -0.007 0.000 0.210 166 K C -0.534 175.892 176.600 -0.290 0.000 1.047 166 K CA 1.463 57.629 56.287 -0.201 0.000 0.932 166 K CB -1.319 31.048 32.500 -0.222 0.000 0.716 166 K HN 0.091 nan 8.250 nan 0.000 0.439 167 P HA -0.180 nan 4.420 nan 0.000 0.216 167 P C 1.348 178.570 177.300 -0.130 0.000 1.153 167 P CA 1.483 64.308 63.100 -0.459 0.000 0.858 167 P CB -0.084 31.298 31.700 -0.530 0.000 0.789 168 L N -1.008 120.213 121.223 -0.003 0.000 2.083 168 L HA -0.123 4.213 4.340 -0.007 0.000 0.209 168 L C 2.656 179.720 176.870 0.323 0.000 1.083 168 L CA 1.232 56.240 54.840 0.281 0.000 0.752 168 L CB -1.015 41.273 42.059 0.381 0.000 0.899 168 L HN -0.149 nan 8.230 nan 0.000 0.433 169 V N -0.476 119.548 119.914 0.183 0.000 2.548 169 V HA -0.190 3.926 4.120 -0.007 0.000 0.249 169 V C 2.335 178.461 176.094 0.053 0.000 1.055 169 V CA 1.383 63.783 62.300 0.167 0.000 1.065 169 V CB -0.307 31.574 31.823 0.098 0.000 0.681 169 V HN 0.425 nan 8.190 nan 0.000 0.462 170 E N 0.013 120.205 120.200 -0.014 0.000 2.077 170 E HA -0.257 4.089 4.350 -0.007 0.000 0.193 170 E C 2.231 178.750 176.600 -0.134 0.000 0.989 170 E CA 1.359 57.734 56.400 -0.041 0.000 0.800 170 E CB -0.042 29.657 29.700 -0.001 0.000 0.746 170 E HN 0.477 nan 8.360 nan 0.000 0.452 171 K N -0.247 119.977 120.400 -0.292 0.000 2.067 171 K HA -0.033 4.282 4.320 -0.007 0.000 0.203 171 K C 1.117 177.302 176.600 -0.691 0.000 1.048 171 K CA 0.881 56.796 56.287 -0.620 0.000 0.954 171 K CB 0.191 32.050 32.500 -1.070 0.000 0.737 171 K HN 0.008 nan 8.250 nan 0.000 0.444 172 F N 0.163 120.008 119.950 -0.175 0.000 2.682 172 F HA 0.353 4.876 4.527 -0.007 0.000 0.308 172 F C 0.758 176.420 175.800 -0.231 0.000 1.093 172 F CA 0.076 57.855 58.000 -0.368 0.000 1.244 172 F CB 0.802 39.224 39.000 -0.965 0.000 1.052 172 F HN 0.170 nan 8.300 nan 0.000 0.573 173 G N 1.169 110.012 108.800 0.071 0.000 2.796 173 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.571 173 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.571 173 G C -2.822 172.231 174.900 0.255 0.000 1.370 173 G CA -1.383 43.792 45.100 0.126 0.000 0.856 173 G HN -0.025 nan 8.290 nan 0.000 0.538 174 P HA 0.295 nan 4.420 nan 0.000 0.266 174 P C 0.027 177.459 177.300 0.221 0.000 1.193 174 P CA 0.265 63.466 63.100 0.168 0.000 0.770 174 P CB 0.408 32.169 31.700 0.102 0.000 0.836 175 I N 2.970 123.607 120.570 0.111 0.000 2.321 175 I HA 0.098 4.264 4.170 -0.007 0.000 0.291 175 I C 1.317 177.428 176.117 -0.010 0.000 0.998 175 I CA -0.144 61.152 61.300 -0.006 0.000 1.227 175 I CB 1.302 39.227 38.000 -0.126 0.000 1.368 175 I HN 0.369 nan 8.210 nan 0.000 0.466 176 D N 4.863 125.258 120.400 -0.008 0.000 2.367 176 D HA 0.152 4.787 4.640 -0.007 0.000 0.207 176 D C 0.207 176.491 176.300 -0.026 0.000 1.034 176 D CA 0.107 54.104 54.000 -0.005 0.000 0.861 176 D CB 0.655 41.464 40.800 0.016 0.000 0.943 176 D HN 0.350 nan 8.370 nan 0.000 0.515 177 A N 0.179 122.969 122.820 -0.050 0.000 2.427 177 A HA 0.649 4.964 4.320 -0.007 0.000 0.298 177 A C -1.882 175.658 177.584 -0.072 0.000 1.036 177 A CA -0.777 51.229 52.037 -0.052 0.000 0.701 177 A CB 1.587 20.560 19.000 -0.045 0.000 1.250 177 A HN 0.155 nan 8.150 nan 0.000 0.412 178 L N 2.273 123.462 121.223 -0.056 0.000 2.516 178 L HA 0.767 5.102 4.340 -0.007 0.000 0.267 178 L C -0.130 176.716 176.870 -0.041 0.000 0.957 178 L CA 0.330 55.135 54.840 -0.058 0.000 0.860 178 L CB 2.220 44.243 42.059 -0.060 0.000 1.265 178 L HN 1.004 nan 8.230 nan 0.000 0.403 179 T N 0.554 115.085 114.554 -0.038 0.000 2.932 179 T HA 0.849 5.195 4.350 -0.007 0.000 0.289 179 T C -0.511 174.173 174.700 -0.027 0.000 1.039 179 T CA -0.519 61.564 62.100 -0.028 0.000 1.024 179 T CB 1.890 70.744 68.868 -0.024 0.000 1.090 179 T HN 0.757 nan 8.240 nan 0.000 0.496 180 T N 1.170 115.711 114.554 -0.022 0.000 3.172 180 T HA 0.519 4.865 4.350 -0.007 0.000 0.320 180 T C -1.291 173.397 174.700 -0.020 0.000 1.085 180 T CA -0.439 61.648 62.100 -0.022 0.000 1.052 180 T CB 1.429 70.283 68.868 -0.025 0.000 1.107 180 T HN 0.832 nan 8.240 nan 0.000 0.458 181 T N 4.020 118.563 114.554 -0.019 0.000 2.770 181 T HA 0.571 4.917 4.350 -0.007 0.000 0.283 181 T C 0.382 175.068 174.700 -0.024 0.000 0.988 181 T CA -0.577 61.512 62.100 -0.019 0.000 0.957 181 T CB 1.083 69.943 68.868 -0.013 0.000 0.930 181 T HN 0.830 nan 8.240 nan 0.000 0.443 182 T N 1.367 115.900 114.554 -0.035 0.000 2.909 182 T HA 0.676 5.022 4.350 -0.007 0.000 0.286 182 T C -0.448 174.230 174.700 -0.037 0.000 1.002 182 T CA -0.886 61.187 62.100 -0.045 0.000 1.074 182 T CB 0.497 69.315 68.868 -0.084 0.000 0.984 182 T HN 0.225 nan 8.240 nan 0.000 0.495 183 L N 2.644 123.852 121.223 -0.025 0.000 2.384 183 L HA 0.397 4.733 4.340 -0.007 0.000 0.261 183 L C 0.186 177.062 176.870 0.010 0.000 1.024 183 L CA -0.217 54.618 54.840 -0.009 0.000 0.899 183 L CB 1.297 43.356 42.059 0.001 0.000 1.243 183 L HN 0.718 nan 8.230 nan 0.000 0.449 184 Q N 1.539 121.328 119.800 -0.018 0.000 2.241 184 Q HA 0.772 5.108 4.340 -0.007 0.000 0.254 184 Q C 0.032 176.101 176.000 0.116 0.000 0.917 184 Q CA -0.600 55.205 55.803 0.004 0.000 0.919 184 Q CB 2.280 30.859 28.738 -0.265 0.000 1.237 184 Q HN 0.688 nan 8.270 nan 0.000 0.434 185 A N 2.244 125.250 122.820 0.310 0.000 2.296 185 A HA 0.246 4.562 4.320 -0.007 0.000 0.264 185 A C 0.781 178.432 177.584 0.112 0.000 1.097 185 A CA -0.251 51.871 52.037 0.143 0.000 0.811 185 A CB 0.221 19.252 19.000 0.052 0.000 1.072 185 A HN 0.926 nan 8.150 nan 0.000 0.495 186 I N 0.647 121.244 120.570 0.046 0.000 2.202 186 I HA -0.152 4.013 4.170 -0.007 0.000 0.242 186 I C 1.925 178.055 176.117 0.022 0.000 1.091 186 I CA 1.335 62.650 61.300 0.026 0.000 1.368 186 I CB -0.545 37.459 38.000 0.006 0.000 1.058 186 I HN 0.806 nan 8.210 nan 0.000 0.410 195 V N 1.771 121.682 119.914 -0.005 0.000 2.328 195 V HA 0.576 4.692 4.120 -0.007 0.000 0.278 195 V C 0.897 176.991 176.094 -0.000 0.000 1.021 195 V CA -0.403 61.897 62.300 -0.001 0.000 0.838 195 V CB 0.658 32.481 31.823 0.000 0.000 0.999 195 V HN 1.110 nan 8.190 nan 0.000 0.447 196 S N 3.766 119.467 115.700 0.002 0.000 2.603 196 S HA 0.366 4.832 4.470 -0.007 0.000 0.268 196 S C 1.511 176.112 174.600 0.002 0.000 1.317 196 S CA 0.135 58.336 58.200 0.001 0.000 1.012 196 S CB 1.483 64.685 63.200 0.002 0.000 0.926 196 S HN 0.917 nan 8.310 nan 0.000 0.539 197 G N 0.765 109.566 108.800 0.002 0.000 2.422 197 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.218 197 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.218 197 G C 1.264 176.166 174.900 0.003 0.000 1.146 197 G CA 0.868 45.969 45.100 0.002 0.000 0.769 197 G HN 0.724 nan 8.290 nan 0.000 0.547 198 M N 0.406 120.008 119.600 0.003 0.000 2.108 198 M HA -0.090 4.386 4.480 -0.007 0.000 0.261 198 M C 1.954 178.257 176.300 0.005 0.000 1.066 198 M CA 1.760 57.062 55.300 0.004 0.000 1.107 198 M CB -0.093 32.509 32.600 0.003 0.000 1.356 198 M HN 0.089 nan 8.290 nan 0.000 0.406 199 D N -0.256 120.148 120.400 0.006 0.000 2.144 199 D HA -0.105 4.531 4.640 -0.007 0.000 0.200 199 D C 1.605 177.910 176.300 0.009 0.000 0.978 199 D CA 1.287 55.292 54.000 0.009 0.000 0.833 199 D CB 0.028 40.835 40.800 0.011 0.000 0.961 199 D HN 0.351 nan 8.370 nan 0.000 0.470 200 I N -0.289 120.286 120.570 0.007 0.000 4.244 200 I HA 0.156 4.322 4.170 -0.007 0.000 0.318 200 I C 0.268 176.389 176.117 0.006 0.000 1.282 200 I CA -0.100 61.204 61.300 0.007 0.000 1.276 200 I CB 0.435 38.440 38.000 0.007 0.000 1.183 200 I HN -0.172 nan 8.210 nan 0.000 0.431 201 L N 1.648 122.874 121.223 0.005 0.000 2.499 201 L HA 0.026 4.362 4.340 -0.007 0.000 0.273 201 L C 0.394 177.266 176.870 0.004 0.000 1.195 201 L CA 0.587 55.429 54.840 0.004 0.000 0.882 201 L CB 0.061 42.122 42.059 0.003 0.000 1.133 201 L HN 0.376 nan 8.230 nan 0.000 0.483 202 D N 2.155 122.557 120.400 0.004 0.000 2.701 202 D HA -0.266 4.370 4.640 -0.007 0.000 0.235 202 D C -0.854 175.448 176.300 0.004 0.000 1.155 202 D CA 1.028 55.030 54.000 0.003 0.000 0.649 202 D CB -0.571 40.231 40.800 0.003 0.000 1.050 202 D HN 0.666 nan 8.370 nan 0.000 0.425 203 N N -0.880 117.822 118.700 0.005 0.000 2.825 203 N HA 0.712 5.447 4.740 -0.007 0.000 0.253 203 N C -1.693 173.821 175.510 0.007 0.000 1.426 203 N CA -0.631 52.423 53.050 0.006 0.000 0.851 203 N CB 1.213 39.704 38.487 0.007 0.000 1.470 203 N HN 0.086 nan 8.380 nan 0.000 0.517 204 I N 0.983 121.558 120.570 0.009 0.000 2.534 204 I HA 0.364 4.530 4.170 -0.007 0.000 0.288 204 I C -0.982 175.146 176.117 0.018 0.000 1.077 204 I CA -0.794 60.512 61.300 0.011 0.000 1.051 204 I CB 2.130 40.136 38.000 0.009 0.000 1.234 204 I HN 0.205 nan 8.210 nan 0.000 0.425 205 V N 8.384 128.312 119.914 0.023 0.000 2.318 205 V HA 0.307 4.423 4.120 -0.007 0.000 0.271 205 V C -1.870 174.256 176.094 0.054 0.000 1.030 205 V CA -1.206 61.119 62.300 0.042 0.000 0.844 205 V CB 1.056 32.907 31.823 0.047 0.000 1.015 205 V HN 0.568 nan 8.190 nan 0.000 0.460 206 P HA 0.159 nan 4.420 nan 0.000 0.235 206 P C -0.875 176.519 177.300 0.156 0.000 1.725 206 P CA 0.042 63.187 63.100 0.073 0.000 0.894 206 P CB -0.381 31.351 31.700 0.052 0.000 1.704 207 Y N 0.351 120.639 120.300 -0.021 0.000 2.333 207 Y HA 0.411 4.957 4.550 -0.007 0.000 0.319 207 Y C -1.710 174.174 175.900 -0.026 0.000 1.200 207 Y CA -1.005 57.081 58.100 -0.022 0.000 1.084 207 Y CB 1.072 39.522 38.460 -0.018 0.000 1.268 207 Y HN -0.170 nan 8.280 nan 0.000 0.422 208 I N 5.071 125.342 120.570 -0.498 0.000 2.410 208 I HA 0.262 4.427 4.170 -0.007 0.000 0.286 208 I C -0.001 175.682 176.117 -0.723 0.000 1.009 208 I CA -0.966 60.055 61.300 -0.466 0.000 1.111 208 I CB 1.914 39.764 38.000 -0.251 0.000 1.262 208 I HN 0.614 nan 8.210 nan 0.000 0.443 209 S N 4.651 119.932 115.700 -0.698 0.000 2.546 209 S HA 0.214 4.680 4.470 -0.007 0.000 0.290 209 S C 1.318 175.748 174.600 -0.282 0.000 1.262 209 S CA 1.150 59.030 58.200 -0.534 0.000 1.083 209 S CB -0.100 62.997 63.200 -0.171 0.000 0.859 209 S HN 1.112 nan 8.310 nan 0.000 0.495 210 G N 4.120 112.789 108.800 -0.218 0.000 2.212 210 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.266 210 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.266 210 G C 0.712 175.543 174.900 -0.115 0.000 0.978 210 G CA 0.831 45.859 45.100 -0.120 0.000 0.632 210 G HN 0.700 nan 8.290 nan 0.000 0.537 211 E N 0.619 120.721 120.200 -0.163 0.000 2.072 211 E HA 0.009 4.355 4.350 -0.007 0.000 0.191 211 E C 2.233 178.786 176.600 -0.078 0.000 0.985 211 E CA 1.973 58.296 56.400 -0.127 0.000 0.801 211 E CB -0.211 29.388 29.700 -0.167 0.000 0.750 211 E HN 0.732 nan 8.360 nan 0.000 0.452 212 E N -0.051 120.107 120.200 -0.070 0.000 2.046 212 E HA -0.152 4.194 4.350 -0.007 0.000 0.190 212 E C 1.698 178.304 176.600 0.011 0.000 0.982 212 E CA 1.179 57.565 56.400 -0.025 0.000 0.800 212 E CB -0.038 29.656 29.700 -0.010 0.000 0.756 212 E HN 0.278 nan 8.360 nan 0.000 0.449 213 D N 0.801 121.209 120.400 0.013 0.000 2.117 213 D HA -0.162 4.474 4.640 -0.007 0.000 0.197 213 D C 1.757 178.107 176.300 0.082 0.000 0.987 213 D CA 1.017 55.045 54.000 0.047 0.000 0.829 213 D CB -0.139 40.670 40.800 0.015 0.000 0.961 213 D HN 0.018 nan 8.370 nan 0.000 0.460 214 K N 0.007 120.428 120.400 0.035 0.000 2.001 214 K HA -0.187 4.129 4.320 -0.007 0.000 0.214 214 K C 2.084 178.744 176.600 0.100 0.000 1.050 214 K CA 0.914 57.235 56.287 0.057 0.000 0.934 214 K CB -0.295 32.205 32.500 0.000 0.000 0.718 214 K HN -0.042 nan 8.250 nan 0.000 0.443 215 L N 1.721 122.973 121.223 0.048 0.000 2.012 215 L HA -0.200 4.136 4.340 -0.007 0.000 0.210 215 L C 1.949 178.852 176.870 0.055 0.000 1.073 215 L CA 1.830 56.692 54.840 0.036 0.000 0.748 215 L CB -0.471 41.587 42.059 -0.001 0.000 0.891 215 L HN 0.274 nan 8.230 nan 0.000 0.431 216 E N -2.385 117.858 120.200 0.073 0.000 2.072 216 E HA -0.267 4.078 4.350 -0.007 0.000 0.191 216 E C 1.953 178.614 176.600 0.102 0.000 0.985 216 E CA 1.463 57.906 56.400 0.071 0.000 0.801 216 E CB -0.308 29.436 29.700 0.072 0.000 0.750 216 E HN 0.604 nan 8.360 nan 0.000 0.452 217 W N 1.830 123.125 121.300 -0.009 0.000 2.441 217 W HA -0.048 4.607 4.660 -0.007 0.000 0.302 217 W C 1.881 178.398 176.519 -0.002 0.000 1.191 217 W CA 1.003 58.347 57.345 -0.003 0.000 1.327 217 W CB 0.284 29.742 29.460 -0.003 0.000 1.128 217 W HN -0.048 nan 8.180 nan 0.000 0.522 218 E N -0.614 119.802 120.200 0.359 0.000 2.110 218 E HA -0.237 4.109 4.350 -0.007 0.000 0.193 218 E C 2.126 178.726 176.600 -0.001 0.000 0.988 218 E CA 2.115 58.657 56.400 0.237 0.000 0.804 218 E CB -0.471 29.360 29.700 0.218 0.000 0.745 218 E HN 0.363 nan 8.360 nan 0.000 0.458 219 T N -0.167 114.377 114.554 -0.016 0.000 2.788 219 T HA -0.144 4.201 4.350 -0.007 0.000 0.268 219 T C 1.775 176.411 174.700 -0.107 0.000 1.044 219 T CA 1.006 63.076 62.100 -0.050 0.000 1.139 219 T CB -0.122 68.725 68.868 -0.034 0.000 0.867 219 T HN 0.016 nan 8.240 nan 0.000 0.454 220 K N 0.963 121.249 120.400 -0.190 0.000 2.097 220 K HA -0.022 4.294 4.320 -0.007 0.000 0.205 220 K C 2.489 178.926 176.600 -0.271 0.000 1.050 220 K CA 1.286 57.425 56.287 -0.248 0.000 0.938 220 K CB -0.128 32.162 32.500 -0.350 0.000 0.718 220 K HN 0.428 nan 8.250 nan 0.000 0.442 221 K N 1.125 121.293 120.400 -0.386 0.000 2.062 221 K HA -0.063 4.252 4.320 -0.007 0.000 0.205 221 K C 1.953 178.527 176.600 -0.043 0.000 1.051 221 K CA 0.968 57.087 56.287 -0.279 0.000 0.941 221 K CB 0.019 32.292 32.500 -0.378 0.000 0.719 221 K HN -0.004 nan 8.250 nan 0.000 0.440 222 I N 1.126 121.664 120.570 -0.053 0.000 2.286 222 I HA -0.242 3.923 4.170 -0.007 0.000 0.248 222 I C 1.743 177.820 176.117 -0.068 0.000 1.115 222 I CA 1.076 62.351 61.300 -0.041 0.000 1.392 222 I CB 0.035 38.003 38.000 -0.052 0.000 1.065 222 I HN 0.177 nan 8.210 nan 0.000 0.418 223 L N -0.024 121.178 121.223 -0.035 0.000 2.592 223 L HA 0.197 4.533 4.340 -0.007 0.000 0.227 223 L C 1.481 178.378 176.870 0.046 0.000 1.127 223 L CA -0.330 54.497 54.840 -0.021 0.000 0.884 223 L CB -0.612 41.429 42.059 -0.030 0.000 1.065 223 L HN 0.201 nan 8.230 nan 0.000 0.457 224 G N -0.493 108.368 108.800 0.103 0.000 2.494 224 G HA2 0.495 4.451 3.960 -0.007 0.000 0.270 224 G HA3 0.495 4.451 3.960 -0.007 0.000 0.270 224 G C 0.037 175.090 174.900 0.255 0.000 1.423 224 G CA 0.305 45.478 45.100 0.122 0.000 1.055 224 G HN 0.219 nan 8.290 nan 0.000 0.536 225 G N -2.302 106.598 108.800 0.167 0.000 3.243 225 G HA2 0.690 4.646 3.960 -0.007 0.000 0.248 225 G HA3 0.690 4.646 3.960 -0.007 0.000 0.248 225 G C -0.917 174.014 174.900 0.051 0.000 1.267 225 G CA 0.254 45.441 45.100 0.146 0.000 0.906 225 G HN 1.480 nan 8.290 nan 0.000 0.592 226 V N -1.063 118.829 119.914 -0.038 0.000 2.864 226 V HA 0.668 4.784 4.120 -0.007 0.000 0.314 226 V C -0.310 175.722 176.094 -0.104 0.000 1.073 226 V CA -1.189 61.008 62.300 -0.172 0.000 0.956 226 V CB 1.486 33.133 31.823 -0.293 0.000 1.023 226 V HN 0.951 nan 8.190 nan 0.000 0.435 227 N N 2.627 121.255 118.700 -0.121 0.000 2.326 227 N HA 0.312 5.048 4.740 -0.007 0.000 0.239 227 N C 1.149 176.618 175.510 -0.068 0.000 1.301 227 N CA 0.250 53.257 53.050 -0.072 0.000 0.909 227 N CB 0.853 39.304 38.487 -0.060 0.000 1.156 227 N HN 1.066 nan 8.380 nan 0.000 0.462 228 A N 0.052 122.846 122.820 -0.044 0.000 1.940 228 A HA -0.220 4.096 4.320 -0.007 0.000 0.219 228 A C 1.928 179.485 177.584 -0.045 0.000 1.176 228 A CA 1.805 53.820 52.037 -0.037 0.000 0.631 228 A CB -1.019 17.967 19.000 -0.023 0.000 0.814 228 A HN 0.889 nan 8.150 nan 0.000 0.446 229 E N -1.322 118.847 120.200 -0.050 0.000 2.418 229 E HA 0.135 4.481 4.350 -0.007 0.000 0.197 229 E C 1.138 177.692 176.600 -0.075 0.000 1.026 229 E CA 0.518 56.887 56.400 -0.053 0.000 0.862 229 E CB -0.312 29.361 29.700 -0.045 0.000 0.799 229 E HN 0.744 nan 8.360 nan 0.000 0.518 230 G N 0.623 109.361 108.800 -0.104 0.000 2.179 230 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.257 230 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.257 230 G C 0.836 175.624 174.900 -0.187 0.000 1.010 230 G CA 0.982 45.995 45.100 -0.144 0.000 0.736 230 G HN 0.468 nan 8.290 nan 0.000 0.513 231 T N -3.987 110.459 114.554 -0.180 0.000 2.969 231 T HA 0.460 4.806 4.350 -0.007 0.000 0.250 231 T C 0.562 175.126 174.700 -0.225 0.000 1.021 231 T CA 0.871 62.869 62.100 -0.171 0.000 1.003 231 T CB 0.849 69.662 68.868 -0.092 0.000 1.040 231 T HN 0.455 nan 8.240 nan 0.000 0.492 232 E N 0.112 120.163 120.200 -0.248 0.000 2.312 232 E HA 0.563 4.908 4.350 -0.007 0.000 0.267 232 E C -1.562 174.845 176.600 -0.322 0.000 0.894 232 E CA -1.020 55.255 56.400 -0.208 0.000 0.773 232 E CB 1.829 31.501 29.700 -0.047 0.000 1.241 232 E HN 0.195 nan 8.360 nan 0.000 0.432 233 F N 0.839 120.762 119.950 -0.045 0.000 2.384 233 F HA 0.242 4.765 4.527 -0.007 0.000 0.338 233 F C 0.230 176.000 175.800 -0.051 0.000 1.103 233 F CA -0.572 57.374 58.000 -0.090 0.000 1.157 233 F CB 0.989 39.921 39.000 -0.114 0.000 1.167 233 F HN 0.083 nan 8.300 nan 0.000 0.529 234 V N 5.070 125.047 119.914 0.104 0.000 2.284 234 V HA 0.286 4.402 4.120 -0.007 0.000 0.274 234 V C -2.216 173.898 176.094 0.033 0.000 1.023 234 V CA -1.972 60.361 62.300 0.054 0.000 0.808 234 V CB 0.809 32.644 31.823 0.020 0.000 1.035 234 V HN 0.523 nan 8.190 nan 0.000 0.445 235 P HA 0.146 nan 4.420 nan 0.000 0.269 235 P C 0.117 177.362 177.300 -0.093 0.000 1.209 235 P CA -0.346 62.681 63.100 -0.122 0.000 0.776 235 P CB 0.419 31.915 31.700 -0.340 0.000 0.876 236 I N 4.011 124.530 120.570 -0.086 0.000 2.919 236 I HA -0.067 4.099 4.170 -0.007 0.000 0.299 236 I C -1.601 174.471 176.117 -0.075 0.000 1.221 236 I CA -1.305 59.959 61.300 -0.059 0.000 1.424 236 I CB -1.105 36.863 38.000 -0.052 0.000 1.358 236 I HN 0.254 nan 8.210 nan 0.000 0.551 237 P HA 0.049 nan 4.420 nan 0.000 0.270 237 P C 0.734 178.016 177.300 -0.029 0.000 1.223 237 P CA -0.231 62.851 63.100 -0.031 0.000 0.785 237 P CB 0.534 32.229 31.700 -0.008 0.000 0.923 238 E N 0.941 121.130 120.200 -0.019 0.000 2.153 238 E HA -0.158 4.188 4.350 -0.007 0.000 0.194 238 E C 1.508 178.105 176.600 -0.005 0.000 0.988 238 E CA 1.748 58.142 56.400 -0.011 0.000 0.811 238 E CB -1.257 28.447 29.700 0.006 0.000 0.746 238 E HN 0.532 nan 8.360 nan 0.000 0.466 239 S N 0.163 115.863 115.700 0.000 0.000 2.507 239 S HA -0.076 4.390 4.470 -0.007 0.000 0.235 239 S C 1.762 176.363 174.600 0.002 0.000 0.988 239 S CA 1.061 59.263 58.200 0.003 0.000 0.944 239 S CB -0.006 63.197 63.200 0.007 0.000 0.762 239 S HN 0.318 nan 8.310 nan 0.000 0.526 240 E N -0.295 119.904 120.200 -0.002 0.000 2.372 240 E HA 0.381 4.727 4.350 -0.007 0.000 0.201 240 E C 0.203 176.801 176.600 -0.002 0.000 0.938 240 E CA 0.002 56.403 56.400 0.002 0.000 0.944 240 E CB 0.512 30.213 29.700 0.002 0.000 0.937 240 E HN 0.577 nan 8.360 nan 0.000 0.495 241 M N 1.222 120.814 119.600 -0.013 0.000 2.284 241 M HA 0.295 4.771 4.480 -0.007 0.000 0.281 241 M C -2.010 174.275 176.300 -0.024 0.000 1.083 241 M CA -0.764 54.524 55.300 -0.021 0.000 0.965 241 M CB 1.433 34.016 32.600 -0.030 0.000 1.717 241 M HN -0.354 nan 8.290 nan 0.000 0.479 242 K N 4.241 124.627 120.400 -0.022 0.000 2.185 242 K HA 0.682 4.997 4.320 -0.007 0.000 0.269 242 K C -0.983 175.603 176.600 -0.023 0.000 0.987 242 K CA -0.585 55.691 56.287 -0.018 0.000 0.865 242 K CB 1.952 34.443 32.500 -0.013 0.000 1.090 242 K HN 0.613 nan 8.250 nan 0.000 0.450 243 V N -1.340 118.564 119.914 -0.017 0.000 2.525 243 V HA 0.545 4.661 4.120 -0.007 0.000 0.299 243 V C -0.402 175.689 176.094 -0.005 0.000 1.034 243 V CA -0.687 61.603 62.300 -0.017 0.000 0.863 243 V CB 1.823 33.634 31.823 -0.020 0.000 0.999 243 V HN 0.642 nan 8.190 nan 0.000 0.423 244 S N 3.462 119.156 115.700 -0.009 0.000 2.596 244 S HA 0.859 5.324 4.470 -0.007 0.000 0.318 244 S C -0.140 174.457 174.600 -0.005 0.000 1.097 244 S CA 0.215 58.414 58.200 -0.003 0.000 1.080 244 S CB 0.977 64.174 63.200 -0.005 0.000 0.991 244 S HN 1.753 nan 8.310 nan 0.000 0.471 245 A N 4.447 127.267 122.820 0.000 0.000 2.337 245 A HA 0.765 5.081 4.320 -0.007 0.000 0.329 245 A C -0.680 176.902 177.584 -0.004 0.000 1.146 245 A CA -0.636 51.397 52.037 -0.007 0.000 0.800 245 A CB 1.069 20.064 19.000 -0.008 0.000 1.220 245 A HN 0.787 nan 8.150 nan 0.000 0.472 246 Q N 1.010 120.804 119.800 -0.010 0.000 2.303 246 Q HA 0.397 4.733 4.340 -0.007 0.000 0.267 246 Q C -1.571 174.417 176.000 -0.020 0.000 1.011 246 Q CA -0.408 55.392 55.803 -0.005 0.000 0.740 246 Q CB 1.940 30.679 28.738 0.001 0.000 1.250 246 Q HN 0.774 nan 8.270 nan 0.000 0.458 247 C N 2.553 121.836 119.300 -0.028 0.000 2.355 247 C HA 0.618 5.074 4.460 -0.007 0.000 0.332 247 C C -0.045 174.919 174.990 -0.043 0.000 1.255 247 C CA -0.719 58.264 59.018 -0.058 0.000 1.792 247 C CB 0.412 28.092 27.740 -0.100 0.000 2.300 247 C HN 0.759 nan 8.230 nan 0.000 0.515 248 N N 1.351 120.022 118.700 -0.048 0.000 2.235 248 N HA 0.412 5.148 4.740 -0.007 0.000 0.293 248 N C -1.089 174.398 175.510 -0.038 0.000 1.083 248 N CA -0.769 52.265 53.050 -0.026 0.000 0.801 248 N CB 2.129 40.610 38.487 -0.009 0.000 1.559 248 N HN 0.565 nan 8.380 nan 0.000 0.472 249 R N 1.014 121.500 120.500 -0.022 0.000 2.349 249 R HA 0.512 4.848 4.340 -0.007 0.000 0.299 249 R C -0.595 175.706 176.300 0.001 0.000 1.027 249 R CA -0.493 55.598 56.100 -0.015 0.000 0.958 249 R CB 0.595 30.888 30.300 -0.011 0.000 1.047 249 R HN 0.460 nan 8.270 nan 0.000 0.468 250 V N 1.537 121.455 119.914 0.008 0.000 3.074 250 V HA 0.728 4.844 4.120 -0.007 0.000 0.314 250 V C -2.391 173.710 176.094 0.012 0.000 1.117 250 V CA -2.596 59.710 62.300 0.010 0.000 1.014 250 V CB 2.109 33.938 31.823 0.010 0.000 1.057 250 V HN 0.764 nan 8.190 nan 0.000 0.438 251 P HA 0.376 nan 4.420 nan 0.000 0.230 251 P C -0.690 176.615 177.300 0.007 0.000 1.791 251 P CA 0.023 63.127 63.100 0.007 0.000 1.020 251 P CB 0.150 31.853 31.700 0.006 0.000 1.977 252 V N 2.506 122.426 119.914 0.010 0.000 2.638 252 V HA 0.266 4.382 4.120 -0.007 0.000 0.306 252 V C 1.526 177.622 176.094 0.003 0.000 1.052 252 V CA -0.458 61.846 62.300 0.006 0.000 0.885 252 V CB 2.288 34.117 31.823 0.009 0.000 0.999 252 V HN 0.123 nan 8.190 nan 0.000 0.424 253 I N 1.368 121.935 120.570 -0.006 0.000 2.277 253 I HA 0.042 4.207 4.170 -0.007 0.000 0.243 253 I C 0.286 176.384 176.117 -0.031 0.000 1.094 253 I CA 1.419 62.711 61.300 -0.014 0.000 1.393 253 I CB 0.312 38.304 38.000 -0.013 0.000 1.078 253 I HN 0.584 nan 8.210 nan 0.000 0.417 254 D N 0.190 120.564 120.400 -0.043 0.000 2.964 254 D HA 0.501 5.137 4.640 -0.007 0.000 0.234 254 D C -0.594 175.643 176.300 -0.105 0.000 1.223 254 D CA 0.180 54.130 54.000 -0.084 0.000 0.889 254 D CB 2.161 42.921 40.800 -0.067 0.000 1.609 254 D HN 0.220 nan 8.370 nan 0.000 0.523 255 G N 1.766 110.445 108.800 -0.203 0.000 3.435 255 G HA2 -0.080 3.876 3.960 -0.007 0.000 0.683 255 G HA3 -0.080 3.876 3.960 -0.007 0.000 0.683 255 G C -1.053 173.758 174.900 -0.147 0.000 1.189 255 G CA -1.004 43.965 45.100 -0.219 0.000 1.069 255 G HN 0.597 nan 8.290 nan 0.000 0.508 256 H N 0.967 119.986 119.070 -0.085 0.000 2.646 256 H HA 0.563 5.115 4.556 -0.007 0.000 0.325 256 H C 0.556 175.838 175.328 -0.077 0.000 1.075 256 H CA 0.239 56.245 56.048 -0.069 0.000 1.421 256 H CB 1.199 30.925 29.762 -0.060 0.000 1.461 256 H HN 0.398 nan 8.280 nan 0.000 0.525 257 T N 3.755 118.351 114.554 0.070 0.000 2.824 257 T HA 0.253 4.599 4.350 -0.007 0.000 0.280 257 T C -0.161 174.543 174.700 0.007 0.000 0.995 257 T CA -0.910 61.198 62.100 0.014 0.000 1.009 257 T CB 1.055 69.923 68.868 0.000 0.000 0.955 257 T HN 0.602 nan 8.240 nan 0.000 0.452 258 E N 1.102 121.300 120.200 -0.005 0.000 2.246 258 E HA 0.345 4.691 4.350 -0.007 0.000 0.266 258 E C -1.108 175.483 176.600 -0.014 0.000 0.880 258 E CA -0.668 55.725 56.400 -0.013 0.000 0.762 258 E CB 1.468 31.160 29.700 -0.014 0.000 1.180 258 E HN 0.513 nan 8.360 nan 0.000 0.416 259 C N 4.730 124.022 119.300 -0.014 0.000 2.200 259 C HA 0.425 4.881 4.460 -0.007 0.000 0.328 259 C C 0.517 175.498 174.990 -0.015 0.000 1.148 259 C CA -0.668 58.342 59.018 -0.013 0.000 1.624 259 C CB -1.775 25.959 27.740 -0.011 0.000 2.167 259 C HN 0.596 nan 8.230 nan 0.000 0.484 260 I N 0.749 121.311 120.570 -0.014 0.000 2.750 260 I HA 0.835 5.001 4.170 -0.007 0.000 0.308 260 I C -0.207 175.901 176.117 -0.015 0.000 1.016 260 I CA 0.006 61.295 61.300 -0.018 0.000 1.098 260 I CB 1.890 39.876 38.000 -0.024 0.000 1.279 260 I HN 0.406 nan 8.210 nan 0.000 0.454 261 S N 4.408 120.093 115.700 -0.024 0.000 2.536 261 S HA 0.861 5.327 4.470 -0.007 0.000 0.287 261 S C -0.976 173.594 174.600 -0.050 0.000 1.101 261 S CA -0.640 57.545 58.200 -0.025 0.000 0.950 261 S CB 1.526 64.708 63.200 -0.029 0.000 1.056 261 S HN 0.728 nan 8.310 nan 0.000 0.481 262 L N 1.662 122.849 121.223 -0.060 0.000 2.465 262 L HA 0.814 5.150 4.340 -0.007 0.000 0.257 262 L C -0.862 175.907 176.870 -0.168 0.000 0.988 262 L CA -0.808 53.950 54.840 -0.135 0.000 0.827 262 L CB 1.919 43.855 42.059 -0.206 0.000 1.397 262 L HN 0.649 nan 8.230 nan 0.000 0.410 263 R N 1.542 121.911 120.500 -0.218 0.000 2.628 263 R HA 0.664 5.000 4.340 -0.007 0.000 0.288 263 R C -1.659 174.502 176.300 -0.231 0.000 0.980 263 R CA -0.558 55.436 56.100 -0.177 0.000 0.891 263 R CB 1.351 31.604 30.300 -0.078 0.000 1.188 263 R HN 0.696 nan 8.270 nan 0.000 0.450 264 F N 2.060 122.043 119.950 0.055 0.000 2.399 264 F HA 0.300 4.823 4.527 -0.007 0.000 0.342 264 F C 1.454 177.277 175.800 0.039 0.000 1.106 264 F CA 0.083 58.119 58.000 0.060 0.000 1.196 264 F CB 1.613 40.662 39.000 0.081 0.000 1.163 264 F HN 0.748 nan 8.300 nan 0.000 0.547 265 A N 2.193 125.158 122.820 0.241 0.000 1.930 265 A HA -0.075 4.241 4.320 -0.007 0.000 0.217 265 A C 0.774 178.435 177.584 0.129 0.000 1.175 265 A CA 0.886 53.007 52.037 0.140 0.000 0.627 265 A CB -0.477 18.588 19.000 0.109 0.000 0.815 265 A HN 0.668 nan 8.150 nan 0.000 0.443 266 N N 1.078 119.871 118.700 0.155 0.000 2.479 266 N HA 0.366 5.102 4.740 -0.007 0.000 0.285 266 N C -0.467 175.095 175.510 0.087 0.000 1.075 266 N CA -0.166 52.942 53.050 0.097 0.000 0.967 266 N CB 0.791 39.323 38.487 0.074 0.000 1.137 266 N HN 0.178 nan 8.380 nan 0.000 0.472 267 R N 1.367 121.901 120.500 0.057 0.000 2.668 267 R HA 0.598 4.933 4.340 -0.007 0.000 0.279 267 R C -1.700 174.615 176.300 0.025 0.000 0.976 267 R CA -1.370 54.755 56.100 0.042 0.000 0.978 267 R CB -0.326 29.994 30.300 0.033 0.000 1.133 267 R HN 0.513 nan 8.270 nan 0.000 0.484 268 P HA 0.425 nan 4.420 nan 0.000 0.280 268 P C -0.803 176.503 177.300 0.010 0.000 1.272 268 P CA -0.733 62.375 63.100 0.013 0.000 0.819 268 P CB 0.564 32.266 31.700 0.003 0.000 1.122 269 A N 2.100 124.938 122.820 0.029 0.000 2.520 269 A HA 0.327 4.643 4.320 -0.007 0.000 0.235 269 A C -1.539 176.047 177.584 0.003 0.000 1.065 269 A CA -0.647 51.431 52.037 0.069 0.000 0.764 269 A CB -1.422 17.611 19.000 0.054 0.000 1.002 269 A HN 0.531 nan 8.150 nan 0.000 0.502 270 P HA 0.184 nan 4.420 nan 0.000 0.282 270 P C 0.071 177.423 177.300 0.086 0.000 1.286 270 P CA -0.139 62.847 63.100 -0.189 0.000 0.777 270 P CB 0.266 31.451 31.700 -0.859 0.000 1.184 271 S N -1.564 114.160 115.700 0.039 0.000 2.672 271 S HA 0.182 4.648 4.470 -0.007 0.000 0.276 271 S C 1.427 176.103 174.600 0.126 0.000 1.207 271 S CA -0.734 57.540 58.200 0.123 0.000 1.002 271 S CB 0.417 63.655 63.200 0.064 0.000 0.998 271 S HN 0.186 nan 8.310 nan 0.000 0.542 272 V N 1.002 121.048 119.914 0.220 0.000 2.332 272 V HA -0.148 3.968 4.120 -0.007 0.000 0.248 272 V C 2.789 178.881 176.094 -0.003 0.000 1.055 272 V CA 2.446 64.829 62.300 0.138 0.000 1.038 272 V CB -1.214 30.716 31.823 0.178 0.000 0.651 272 V HN 0.963 nan 8.190 nan 0.000 0.450 273 E N 0.263 120.478 120.200 0.024 0.000 2.106 273 E HA -0.175 4.171 4.350 -0.007 0.000 0.192 273 E C 1.854 178.464 176.600 0.017 0.000 0.984 273 E CA 1.161 57.571 56.400 0.016 0.000 0.806 273 E CB -0.304 29.412 29.700 0.027 0.000 0.750 273 E HN 0.598 nan 8.360 nan 0.000 0.458 274 D N -0.579 119.834 120.400 0.021 0.000 2.097 274 D HA -0.132 4.504 4.640 -0.007 0.000 0.195 274 D C 2.004 178.365 176.300 0.102 0.000 0.989 274 D CA 1.097 55.148 54.000 0.086 0.000 0.827 274 D CB -0.302 40.564 40.800 0.110 0.000 0.966 274 D HN 0.089 nan 8.370 nan 0.000 0.456 275 V N 1.458 121.304 119.914 -0.113 0.000 2.255 275 V HA -0.301 3.815 4.120 -0.007 0.000 0.247 275 V C 2.824 178.886 176.094 -0.053 0.000 1.051 275 V CA 2.892 65.087 62.300 -0.175 0.000 1.018 275 V CB -0.900 30.543 31.823 -0.634 0.000 0.641 275 V HN 0.344 nan 8.190 nan 0.000 0.445 276 K N -0.135 120.225 120.400 -0.067 0.000 2.032 276 K HA -0.288 4.028 4.320 -0.007 0.000 0.209 276 K C 2.014 178.623 176.600 0.015 0.000 1.048 276 K CA 2.159 58.429 56.287 -0.027 0.000 0.927 276 K CB -0.902 31.583 32.500 -0.026 0.000 0.712 276 K HN 0.559 nan 8.250 nan 0.000 0.441 277 Q N 0.092 119.912 119.800 0.034 0.000 2.084 277 Q HA -0.116 4.219 4.340 -0.007 0.000 0.202 277 Q C 2.217 178.259 176.000 0.070 0.000 0.978 277 Q CA 2.121 57.955 55.803 0.052 0.000 0.844 277 Q CB -1.140 27.630 28.738 0.054 0.000 0.898 277 Q HN 0.666 nan 8.270 nan 0.000 0.426 278 C N -0.499 118.859 119.300 0.096 0.000 2.413 278 C HA -0.081 4.375 4.460 -0.007 0.000 0.276 278 C C 2.466 177.513 174.990 0.096 0.000 1.248 278 C CA 1.006 60.081 59.018 0.095 0.000 1.742 278 C CB -1.189 26.648 27.740 0.161 0.000 2.017 278 C HN 0.677 nan 8.230 nan 0.000 0.481 279 L N 1.339 122.607 121.223 0.075 0.000 2.093 279 L HA -0.081 4.255 4.340 -0.007 0.000 0.208 279 L C 3.033 179.967 176.870 0.107 0.000 1.085 279 L CA 1.879 56.760 54.840 0.068 0.000 0.755 279 L CB -0.778 41.295 42.059 0.023 0.000 0.904 279 L HN 0.492 nan 8.230 nan 0.000 0.435 280 R N 0.444 120.997 120.500 0.088 0.000 2.193 280 R HA -0.061 4.275 4.340 -0.007 0.000 0.213 280 R C 1.714 178.087 176.300 0.121 0.000 1.055 280 R CA 1.307 57.469 56.100 0.103 0.000 0.995 280 R CB -0.378 29.967 30.300 0.075 0.000 0.893 280 R HN 0.349 nan 8.270 nan 0.000 0.459 281 E N 1.093 121.362 120.200 0.116 0.000 2.400 281 E HA -0.063 4.283 4.350 -0.007 0.000 0.195 281 E C -0.126 176.545 176.600 0.119 0.000 1.012 281 E CA -0.135 56.324 56.400 0.097 0.000 0.875 281 E CB -0.380 29.361 29.700 0.069 0.000 0.859 281 E HN 0.493 nan 8.360 nan 0.000 0.498 282 Y N 1.490 121.810 120.300 0.033 0.000 2.544 282 Y HA 0.305 4.851 4.550 -0.007 0.000 0.330 282 Y C 0.321 176.242 175.900 0.034 0.000 1.136 282 Y CA 0.044 58.160 58.100 0.027 0.000 1.417 282 Y CB 0.573 39.052 38.460 0.032 0.000 1.229 282 Y HN 0.210 nan 8.280 nan 0.000 0.532 283 E N 6.261 126.123 120.200 -0.563 0.000 2.165 283 E HA 0.391 4.736 4.350 -0.007 0.000 0.266 283 E C -0.802 175.284 176.600 -0.856 0.000 0.889 283 E CA -1.067 55.038 56.400 -0.493 0.000 0.756 283 E CB 0.605 30.154 29.700 -0.250 0.000 1.131 283 E HN 0.857 nan 8.360 nan 0.000 0.411 284 C N 2.536 121.506 119.300 -0.551 0.000 2.689 284 C HA 0.507 4.962 4.460 -0.007 0.000 0.409 284 C C 1.943 176.829 174.990 -0.174 0.000 1.293 284 C CA 0.069 58.903 59.018 -0.308 0.000 2.136 284 C CB 0.227 27.993 27.740 0.044 0.000 2.719 284 C HN 0.918 nan 8.230 nan 0.000 0.644 285 A N 2.344 125.125 122.820 -0.066 0.000 1.978 285 A HA 0.072 4.387 4.320 -0.007 0.000 0.220 285 A C 2.370 179.948 177.584 -0.009 0.000 1.170 285 A CA 2.436 54.456 52.037 -0.029 0.000 0.636 285 A CB -1.187 17.824 19.000 0.019 0.000 0.810 285 A HN 1.636 nan 8.150 nan 0.000 0.448 286 A N -1.075 121.753 122.820 0.013 0.000 1.969 286 A HA -0.040 4.276 4.320 -0.007 0.000 0.218 286 A C 2.424 180.018 177.584 0.016 0.000 1.169 286 A CA 1.952 54.009 52.037 0.034 0.000 0.635 286 A CB -0.769 18.267 19.000 0.060 0.000 0.810 286 A HN 0.543 nan 8.150 nan 0.000 0.445 287 S N -0.413 115.278 115.700 -0.016 0.000 2.368 287 S HA -0.152 4.314 4.470 -0.007 0.000 0.224 287 S C 1.986 176.566 174.600 -0.034 0.000 1.029 287 S CA 1.714 59.894 58.200 -0.033 0.000 0.988 287 S CB -0.266 62.895 63.200 -0.065 0.000 0.838 287 S HN 0.613 nan 8.310 nan 0.000 0.462 288 K N 0.578 120.951 120.400 -0.045 0.000 2.148 288 K HA 0.078 4.394 4.320 -0.007 0.000 0.204 288 K C 1.832 178.423 176.600 -0.014 0.000 1.050 288 K CA 0.995 57.259 56.287 -0.038 0.000 0.942 288 K CB -0.239 32.231 32.500 -0.051 0.000 0.724 288 K HN 0.371 nan 8.250 nan 0.000 0.446 289 L N -0.173 121.050 121.223 0.000 0.000 2.465 289 L HA -0.018 4.318 4.340 -0.007 0.000 0.224 289 L C 1.121 178.005 176.870 0.024 0.000 1.145 289 L CA 0.657 55.507 54.840 0.017 0.000 0.834 289 L CB -0.301 41.777 42.059 0.032 0.000 0.944 289 L HN 0.507 nan 8.230 nan 0.000 0.451 290 G N -0.925 107.885 108.800 0.017 0.000 2.136 290 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.242 290 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.242 290 G C 0.304 175.235 174.900 0.051 0.000 0.989 290 G CA -0.085 45.028 45.100 0.022 0.000 0.682 290 G HN 0.301 nan 8.290 nan 0.000 0.522 291 C N 0.709 120.050 119.300 0.068 0.000 2.611 291 C HA 0.214 4.670 4.460 -0.007 0.000 0.416 291 C C 2.074 177.146 174.990 0.136 0.000 1.366 291 C CA 0.314 59.407 59.018 0.124 0.000 1.761 291 C CB 0.122 27.939 27.740 0.129 0.000 2.619 291 C HN 0.512 nan 8.230 nan 0.000 0.606 292 H N 1.731 120.870 119.070 0.114 0.000 2.387 292 H HA -0.100 4.451 4.556 -0.008 0.000 0.299 292 H C 2.037 177.400 175.328 0.059 0.000 1.090 292 H CA 2.056 58.150 56.048 0.077 0.000 1.332 292 H CB 0.192 30.010 29.762 0.094 0.000 1.386 292 H HN 0.840 nan 8.280 nan 0.000 0.516 293 S N 0.090 115.916 115.700 0.211 0.000 2.557 293 S HA 0.496 4.961 4.470 -0.007 0.000 0.223 293 S C 0.916 175.548 174.600 0.054 0.000 0.969 293 S CA 0.147 58.425 58.200 0.131 0.000 0.927 293 S CB 0.053 63.410 63.200 0.263 0.000 0.806 293 S HN 0.512 nan 8.310 nan 0.000 0.489 294 A N 2.973 125.816 122.820 0.038 0.000 2.363 294 A HA 0.641 4.957 4.320 -0.007 0.000 0.270 294 A C -2.472 175.089 177.584 -0.039 0.000 1.121 294 A CA -1.273 50.775 52.037 0.017 0.000 0.800 294 A CB 0.044 19.062 19.000 0.030 0.000 1.052 294 A HN 0.277 nan 8.150 nan 0.000 0.493 295 P HA 0.396 nan 4.420 nan 0.000 0.279 295 P C 0.840 178.092 177.300 -0.080 0.000 1.239 295 P CA -0.114 62.929 63.100 -0.095 0.000 0.789 295 P CB 1.131 32.774 31.700 -0.096 0.000 0.933 296 K N 2.625 122.958 120.400 -0.111 0.000 1.965 296 K HA -0.116 4.200 4.320 -0.007 0.000 0.214 296 K C 1.240 177.807 176.600 -0.055 0.000 1.046 296 K CA 1.416 57.651 56.287 -0.087 0.000 0.944 296 K CB -1.224 31.221 32.500 -0.091 0.000 0.726 296 K HN 0.629 nan 8.250 nan 0.000 0.441 297 Q N 0.965 120.746 119.800 -0.032 0.000 2.296 297 Q HA 0.197 4.533 4.340 -0.007 0.000 0.257 297 Q C 0.998 177.105 176.000 0.178 0.000 0.942 297 Q CA 0.463 56.327 55.803 0.102 0.000 0.939 297 Q CB 1.281 30.147 28.738 0.213 0.000 1.198 297 Q HN 0.659 nan 8.270 nan 0.000 0.429 298 T N -1.281 113.421 114.554 0.246 0.000 3.067 298 T HA 0.209 4.555 4.350 -0.007 0.000 0.261 298 T C 0.845 175.754 174.700 0.348 0.000 1.110 298 T CA 0.494 62.758 62.100 0.274 0.000 1.113 298 T CB 0.148 69.184 68.868 0.280 0.000 0.917 298 T HN 0.436 nan 8.240 nan 0.000 0.499 299 I N 1.415 122.195 120.570 0.351 0.000 2.466 299 I HA 0.365 4.531 4.170 -0.007 0.000 0.289 299 I C -0.986 175.165 176.117 0.057 0.000 1.026 299 I CA -1.204 60.218 61.300 0.203 0.000 1.078 299 I CB 1.816 39.892 38.000 0.126 0.000 1.249 299 I HN 0.060 nan 8.210 nan 0.000 0.429 300 H N 6.168 124.985 119.070 -0.421 0.000 2.641 300 H HA 0.443 4.995 4.556 -0.007 0.000 0.295 300 H C -1.042 174.120 175.328 -0.275 0.000 1.070 300 H CA -0.612 55.034 56.048 -0.670 0.000 1.257 300 H CB 0.863 29.845 29.762 -1.299 0.000 1.393 300 H HN 0.270 nan 8.280 nan 0.000 0.464 301 V N 7.532 127.299 119.914 -0.245 0.000 2.508 301 V HA 0.118 4.234 4.120 -0.007 0.000 0.281 301 V C 0.314 176.159 176.094 -0.415 0.000 1.041 301 V CA -0.234 61.923 62.300 -0.238 0.000 1.016 301 V CB 0.438 32.202 31.823 -0.098 0.000 0.984 301 V HN 0.605 nan 8.190 nan 0.000 0.478 302 L N 4.480 125.507 121.223 -0.326 0.000 2.322 302 L HA 0.544 4.879 4.340 -0.007 0.000 0.281 302 L C 0.567 177.349 176.870 -0.146 0.000 1.014 302 L CA -0.501 54.165 54.840 -0.289 0.000 0.815 302 L CB 1.833 43.739 42.059 -0.254 0.000 1.247 302 L HN 0.509 nan 8.230 nan 0.000 0.421 303 D N 0.541 120.876 120.400 -0.108 0.000 2.366 303 D HA 0.009 4.645 4.640 -0.007 0.000 0.205 303 D C 0.193 176.468 176.300 -0.042 0.000 1.022 303 D CA 0.398 54.362 54.000 -0.060 0.000 0.868 303 D CB 0.417 41.192 40.800 -0.041 0.000 0.953 303 D HN 0.528 nan 8.370 nan 0.000 0.514 304 Q N 1.864 121.638 119.800 -0.044 0.000 2.300 304 Q HA 0.065 4.401 4.340 -0.007 0.000 0.280 304 Q C -1.584 174.400 176.000 -0.026 0.000 1.033 304 Q CA -0.663 55.123 55.803 -0.028 0.000 0.903 304 Q CB 0.509 29.232 28.738 -0.024 0.000 1.195 304 Q HN 0.050 nan 8.270 nan 0.000 0.386 305 P HA -0.137 nan 4.420 nan 0.000 0.230 305 P C -0.349 176.943 177.300 -0.013 0.000 1.158 305 P CA 1.038 64.129 63.100 -0.014 0.000 0.769 305 P CB 0.347 32.042 31.700 -0.009 0.000 0.807 306 D N -1.545 118.846 120.400 -0.014 0.000 2.501 306 D HA 0.092 4.727 4.640 -0.007 0.000 0.226 306 D C 0.341 176.633 176.300 -0.014 0.000 1.198 306 D CA -0.298 53.696 54.000 -0.011 0.000 0.830 306 D CB 0.234 41.029 40.800 -0.007 0.000 1.014 306 D HN -0.053 nan 8.370 nan 0.000 0.496 307 R N 1.120 121.607 120.500 -0.022 0.000 2.803 307 R HA 0.534 4.870 4.340 -0.007 0.000 0.276 307 R C -2.761 173.518 176.300 -0.035 0.000 0.978 307 R CA -1.895 54.189 56.100 -0.027 0.000 0.939 307 R CB 1.421 31.698 30.300 -0.037 0.000 1.179 307 R HN 0.047 nan 8.270 nan 0.000 0.472 308 P HA 0.224 nan 4.420 nan 0.000 0.276 308 P C -1.065 176.228 177.300 -0.011 0.000 1.244 308 P CA -0.479 62.610 63.100 -0.017 0.000 0.801 308 P CB 0.994 32.686 31.700 -0.014 0.000 1.006 309 Q N 1.947 121.747 119.800 -0.000 0.000 2.340 309 Q HA 0.285 4.621 4.340 -0.007 0.000 0.268 309 Q C -1.844 174.157 176.000 0.001 0.000 1.031 309 Q CA -1.895 53.907 55.803 -0.001 0.000 0.804 309 Q CB 1.864 30.604 28.738 0.003 0.000 1.286 309 Q HN 0.261 nan 8.270 nan 0.000 0.448 310 P HA -0.244 nan 4.420 nan 0.000 0.216 310 P C 0.957 178.257 177.300 0.000 0.000 1.153 310 P CA 1.428 64.516 63.100 -0.019 0.000 0.858 310 P CB 0.287 31.974 31.700 -0.022 0.000 0.789 311 R N 0.087 120.590 120.500 0.006 0.000 2.075 311 R HA -0.065 4.271 4.340 -0.007 0.000 0.226 311 R C 1.864 178.178 176.300 0.023 0.000 1.114 311 R CA 1.288 57.395 56.100 0.012 0.000 0.972 311 R CB -0.681 29.624 30.300 0.008 0.000 0.869 311 R HN 0.120 nan 8.270 nan 0.000 0.437 312 L N -1.675 119.563 121.223 0.025 0.000 2.509 312 L HA 0.265 4.601 4.340 -0.007 0.000 0.222 312 L C 0.532 177.433 176.870 0.053 0.000 1.123 312 L CA 1.163 56.023 54.840 0.033 0.000 0.856 312 L CB 0.054 42.128 42.059 0.025 0.000 0.985 312 L HN -0.044 nan 8.230 nan 0.000 0.456 313 D N 0.192 120.633 120.400 0.068 0.000 2.431 313 D HA 0.174 4.810 4.640 -0.007 0.000 0.213 313 D C 2.312 178.727 176.300 0.191 0.000 1.130 313 D CA 0.685 54.757 54.000 0.121 0.000 0.834 313 D CB 0.540 41.414 40.800 0.123 0.000 0.985 313 D HN 0.433 nan 8.370 nan 0.000 0.504 314 R N 1.324 121.902 120.500 0.130 0.000 2.062 314 R HA -0.121 4.215 4.340 -0.007 0.000 0.231 314 R C 1.670 178.064 176.300 0.158 0.000 1.136 314 R CA 1.493 57.684 56.100 0.151 0.000 0.948 314 R CB -1.061 29.279 30.300 0.065 0.000 0.845 314 R HN 0.074 nan 8.270 nan 0.000 0.430 315 D N -0.546 119.906 120.400 0.088 0.000 2.144 315 D HA -0.036 4.600 4.640 -0.007 0.000 0.207 315 D C 2.063 178.385 176.300 0.038 0.000 0.970 315 D CA 0.918 54.949 54.000 0.052 0.000 0.853 315 D CB -0.482 40.339 40.800 0.035 0.000 1.007 315 D HN 0.393 nan 8.370 nan 0.000 0.469 316 R N 0.475 121.007 120.500 0.054 0.000 2.159 316 R HA -0.171 4.165 4.340 -0.007 0.000 0.249 316 R C 0.322 176.651 176.300 0.047 0.000 1.136 316 R CA 1.769 57.902 56.100 0.054 0.000 0.951 316 R CB 0.071 30.420 30.300 0.081 0.000 0.876 316 R HN 0.052 nan 8.270 nan 0.000 0.440 317 D N -1.242 119.181 120.400 0.038 0.000 2.463 317 D HA 0.035 4.671 4.640 -0.007 0.000 0.224 317 D C 0.989 177.048 176.300 -0.402 0.000 1.174 317 D CA 0.274 54.255 54.000 -0.032 0.000 0.829 317 D CB 0.712 41.508 40.800 -0.008 0.000 0.993 317 D HN 0.246 nan 8.370 nan 0.000 0.497 318 S N -0.851 114.719 115.700 -0.217 0.000 2.469 318 S HA -0.085 4.381 4.470 -0.007 0.000 0.238 318 S C 1.997 176.494 174.600 -0.171 0.000 0.998 318 S CA 0.884 58.978 58.200 -0.177 0.000 0.957 318 S CB -0.281 62.897 63.200 -0.036 0.000 0.764 318 S HN 0.243 nan 8.310 nan 0.000 0.514 319 G N -0.669 108.007 108.800 -0.206 0.000 2.712 319 G HA2 0.221 4.176 3.960 -0.007 0.000 0.212 319 G HA3 0.221 4.176 3.960 -0.007 0.000 0.212 319 G C 0.031 174.718 174.900 -0.355 0.000 1.142 319 G CA -0.167 44.764 45.100 -0.281 0.000 0.789 319 G HN 0.539 nan 8.290 nan 0.000 0.535 320 Y N -0.846 119.329 120.300 -0.208 0.000 2.403 320 Y HA 0.486 5.031 4.550 -0.007 0.000 0.323 320 Y C 1.716 177.618 175.900 0.002 0.000 1.226 320 Y CA -0.154 57.887 58.100 -0.098 0.000 1.235 320 Y CB 1.637 40.055 38.460 -0.070 0.000 1.248 320 Y HN -0.039 nan 8.280 nan 0.000 0.489 321 G N 0.692 109.645 108.800 0.256 0.000 2.414 321 G HA2 0.080 4.036 3.960 -0.007 0.000 0.215 321 G HA3 0.080 4.036 3.960 -0.007 0.000 0.215 321 G C 0.038 175.130 174.900 0.319 0.000 1.188 321 G CA 1.270 46.506 45.100 0.228 0.000 0.783 321 G HN 0.542 nan 8.290 nan 0.000 0.537 322 V N -3.238 116.876 119.914 0.333 0.000 3.007 322 V HA 0.787 4.903 4.120 -0.007 0.000 0.311 322 V C -0.798 175.466 176.094 0.284 0.000 1.120 322 V CA -1.071 61.399 62.300 0.284 0.000 0.980 322 V CB 1.839 33.733 31.823 0.118 0.000 1.033 322 V HN 0.018 nan 8.190 nan 0.000 0.429 323 S N 1.519 117.366 115.700 0.245 0.000 2.489 323 S HA 0.837 5.303 4.470 -0.007 0.000 0.291 323 S C -0.495 174.112 174.600 0.011 0.000 1.151 323 S CA -0.562 57.710 58.200 0.120 0.000 1.082 323 S CB 1.571 64.876 63.200 0.175 0.000 1.019 323 S HN 0.843 nan 8.310 nan 0.000 0.492 324 V N 2.167 122.053 119.914 -0.047 0.000 2.588 324 V HA 0.855 4.971 4.120 -0.007 0.000 0.304 324 V C 0.470 176.516 176.094 -0.081 0.000 1.042 324 V CA -0.417 61.853 62.300 -0.051 0.000 0.877 324 V CB 1.754 33.554 31.823 -0.038 0.000 0.996 324 V HN 0.987 nan 8.190 nan 0.000 0.425 325 G N 2.351 111.116 108.800 -0.059 0.000 2.733 325 G HA2 0.640 4.596 3.960 -0.007 0.000 0.288 325 G HA3 0.640 4.596 3.960 -0.007 0.000 0.288 325 G C -0.230 174.648 174.900 -0.035 0.000 1.373 325 G CA -0.938 44.126 45.100 -0.060 0.000 0.895 325 G HN 0.615 nan 8.290 nan 0.000 0.479 326 R N -1.323 119.160 120.500 -0.029 0.000 3.627 326 R HA -0.178 4.158 4.340 -0.007 0.000 0.281 326 R C 0.020 176.323 176.300 0.006 0.000 1.140 326 R CA 0.389 56.483 56.100 -0.010 0.000 0.761 326 R CB -1.817 28.478 30.300 -0.008 0.000 1.181 326 R HN 0.475 nan 8.270 nan 0.000 0.472 327 I N 2.321 122.892 120.570 0.001 0.000 2.662 327 I HA -0.021 4.144 4.170 -0.007 0.000 0.285 327 I C 1.203 177.362 176.117 0.071 0.000 1.161 327 I CA 0.825 62.139 61.300 0.023 0.000 1.415 327 I CB 0.091 38.078 38.000 -0.022 0.000 1.385 327 I HN 0.215 nan 8.210 nan 0.000 0.552 328 R N 3.967 124.552 120.500 0.141 0.000 2.716 328 R HA 0.449 4.784 4.340 -0.007 0.000 0.271 328 R C -1.170 175.254 176.300 0.206 0.000 1.028 328 R CA -1.031 55.161 56.100 0.153 0.000 0.883 328 R CB 1.044 31.384 30.300 0.066 0.000 1.250 328 R HN 0.403 nan 8.270 nan 0.000 0.465 329 E N 0.764 121.016 120.200 0.086 0.000 2.413 329 E HA -0.015 4.331 4.350 -0.007 0.000 0.263 329 E C -0.951 175.580 176.600 -0.115 0.000 1.015 329 E CA 0.113 56.435 56.400 -0.130 0.000 0.916 329 E CB 0.798 30.413 29.700 -0.142 0.000 0.947 329 E HN 0.380 nan 8.360 nan 0.000 0.440 330 D N 0.623 120.905 120.400 -0.197 0.000 2.326 330 D HA 0.207 4.842 4.640 -0.007 0.000 0.251 330 D C -0.055 176.175 176.300 -0.118 0.000 1.023 330 D CA -0.373 53.555 54.000 -0.120 0.000 0.966 330 D CB 1.545 42.282 40.800 -0.105 0.000 1.156 330 D HN 0.257 nan 8.370 nan 0.000 0.494 331 S N 0.710 116.364 115.700 -0.078 0.000 2.503 331 S HA 0.051 4.516 4.470 -0.007 0.000 0.215 331 S C 1.214 175.777 174.600 -0.062 0.000 1.003 331 S CA -0.193 57.968 58.200 -0.065 0.000 0.910 331 S CB 0.387 63.559 63.200 -0.046 0.000 0.790 331 S HN 0.485 nan 8.310 nan 0.000 0.514 332 L N 0.050 121.236 121.223 -0.063 0.000 2.588 332 L HA 0.535 4.871 4.340 -0.007 0.000 0.194 332 L C 0.452 177.284 176.870 -0.064 0.000 1.070 332 L CA 0.831 55.638 54.840 -0.054 0.000 0.852 332 L CB -0.160 41.874 42.059 -0.041 0.000 1.199 332 L HN 0.131 nan 8.230 nan 0.000 0.486 333 L N -0.616 120.561 121.223 -0.076 0.000 2.902 333 L HA 0.297 4.633 4.340 -0.007 0.000 0.229 333 L C 0.929 177.712 176.870 -0.146 0.000 1.324 333 L CA -0.700 54.086 54.840 -0.090 0.000 1.230 333 L CB -0.030 41.983 42.059 -0.078 0.000 2.134 333 L HN -0.007 nan 8.230 nan 0.000 0.567 334 D N -1.053 119.241 120.400 -0.177 0.000 2.197 334 D HA 0.140 4.776 4.640 -0.007 0.000 0.212 334 D C -0.338 175.551 176.300 -0.684 0.000 0.963 334 D CA 1.404 55.170 54.000 -0.390 0.000 0.864 334 D CB 0.382 41.048 40.800 -0.223 0.000 1.009 334 D HN 0.039 nan 8.370 nan 0.000 0.479 335 F N 0.051 119.958 119.950 -0.072 0.000 2.588 335 F HA 0.340 4.863 4.527 -0.007 0.000 0.310 335 F C -0.001 175.759 175.800 -0.066 0.000 1.082 335 F CA -1.165 56.800 58.000 -0.058 0.000 0.929 335 F CB 1.974 40.944 39.000 -0.050 0.000 1.254 335 F HN -0.371 nan 8.300 nan 0.000 0.455 336 K N 2.728 123.213 120.400 0.142 0.000 2.385 336 K HA 0.958 5.274 4.320 -0.007 0.000 0.248 336 K C -1.124 175.514 176.600 0.064 0.000 0.955 336 K CA -0.913 55.413 56.287 0.066 0.000 0.816 336 K CB 3.244 35.757 32.500 0.022 0.000 1.250 336 K HN 0.857 nan 8.250 nan 0.000 0.434 337 M N -1.032 118.583 119.600 0.026 0.000 2.833 337 M HA 0.437 4.912 4.480 -0.007 0.000 0.270 337 M C -1.817 174.480 176.300 -0.005 0.000 1.209 337 M CA -1.150 54.156 55.300 0.009 0.000 0.826 337 M CB 1.854 34.454 32.600 -0.000 0.000 1.657 337 M HN 0.278 nan 8.290 nan 0.000 0.492 338 V N 1.756 121.663 119.914 -0.013 0.000 2.448 338 V HA 0.689 4.805 4.120 -0.007 0.000 0.295 338 V C -0.683 175.398 176.094 -0.021 0.000 1.025 338 V CA -0.664 61.626 62.300 -0.016 0.000 0.859 338 V CB 1.732 33.545 31.823 -0.017 0.000 0.988 338 V HN 0.660 nan 8.190 nan 0.000 0.431 339 V N 5.837 125.740 119.914 -0.020 0.000 2.448 339 V HA 0.502 4.618 4.120 -0.007 0.000 0.295 339 V C -0.546 175.528 176.094 -0.034 0.000 1.025 339 V CA -0.619 61.668 62.300 -0.021 0.000 0.859 339 V CB 1.753 33.568 31.823 -0.013 0.000 0.988 339 V HN 0.672 nan 8.190 nan 0.000 0.431 340 L N 5.670 126.857 121.223 -0.060 0.000 2.298 340 L HA 0.653 4.989 4.340 -0.007 0.000 0.284 340 L C 0.519 177.237 176.870 -0.255 0.000 1.013 340 L CA 0.205 54.960 54.840 -0.142 0.000 0.824 340 L CB 1.675 43.637 42.059 -0.161 0.000 1.221 340 L HN 0.802 nan 8.230 nan 0.000 0.418 341 S N 2.998 118.570 115.700 -0.213 0.000 2.592 341 S HA 0.444 4.910 4.470 -0.007 0.000 0.271 341 S C -0.399 173.938 174.600 -0.438 0.000 1.326 341 S CA -0.237 57.849 58.200 -0.191 0.000 1.024 341 S CB 0.413 63.585 63.200 -0.047 0.000 0.921 341 S HN 0.725 nan 8.310 nan 0.000 0.527 342 H N 1.046 120.121 119.070 0.008 0.000 2.708 342 H HA 0.367 4.918 4.556 -0.008 0.000 0.320 342 H C 0.696 176.008 175.328 -0.026 0.000 0.991 342 H CA -0.542 55.503 56.048 -0.005 0.000 1.243 342 H CB 1.159 30.945 29.762 0.040 0.000 1.446 342 H HN 0.791 nan 8.280 nan 0.000 0.502 343 N N 1.476 120.184 118.700 0.013 0.000 2.205 343 N HA -0.191 4.545 4.740 -0.007 0.000 0.186 343 N C 1.741 177.243 175.510 -0.014 0.000 1.015 343 N CA 1.990 55.019 53.050 -0.037 0.000 0.862 343 N CB 0.233 38.665 38.487 -0.092 0.000 0.986 343 N HN 0.735 nan 8.380 nan 0.000 0.429 344 T N -1.576 112.990 114.554 0.020 0.000 2.759 344 T HA -0.125 4.221 4.350 -0.007 0.000 0.269 344 T C 1.695 176.399 174.700 0.006 0.000 1.042 344 T CA 1.126 63.228 62.100 0.004 0.000 1.140 344 T CB -0.178 68.698 68.868 0.012 0.000 0.864 344 T HN 0.096 nan 8.240 nan 0.000 0.455 345 I N 1.545 122.137 120.570 0.038 0.000 2.899 345 I HA 0.309 4.474 4.170 -0.007 0.000 0.257 345 I C 2.321 178.463 176.117 0.042 0.000 1.115 345 I CA 0.424 61.749 61.300 0.042 0.000 1.451 345 I CB -0.696 37.341 38.000 0.062 0.000 1.251 345 I HN 0.415 nan 8.210 nan 0.000 0.456 346 I N -1.126 119.475 120.570 0.052 0.000 3.928 346 I HA 0.406 4.571 4.170 -0.007 0.000 0.335 346 I C 1.026 177.151 176.117 0.015 0.000 1.325 346 I CA -0.262 61.064 61.300 0.044 0.000 1.107 346 I CB -0.482 37.556 38.000 0.064 0.000 1.014 346 I HN -0.006 nan 8.210 nan 0.000 0.400 347 G N 0.676 109.465 108.800 -0.018 0.000 2.569 347 G HA2 0.397 4.353 3.960 -0.007 0.000 0.249 347 G HA3 0.397 4.353 3.960 -0.007 0.000 0.249 347 G C 1.031 175.872 174.900 -0.097 0.000 1.216 347 G CA 0.120 45.185 45.100 -0.059 0.000 0.845 347 G HN 0.340 nan 8.290 nan 0.000 0.568 348 A N 1.390 124.139 122.820 -0.118 0.000 1.903 348 A HA -0.057 4.258 4.320 -0.007 0.000 0.219 348 A C 2.785 180.143 177.584 -0.377 0.000 1.191 348 A CA 3.037 54.985 52.037 -0.148 0.000 0.638 348 A CB -0.937 17.991 19.000 -0.120 0.000 0.823 348 A HN 1.410 nan 8.150 nan 0.000 0.451 349 A N -0.925 121.512 122.820 -0.638 0.000 1.873 349 A HA 0.155 4.471 4.320 -0.007 0.000 0.215 349 A C 2.473 179.765 177.584 -0.486 0.000 1.186 349 A CA 1.994 53.396 52.037 -1.059 0.000 0.616 349 A CB -1.424 17.098 19.000 -0.797 0.000 0.823 349 A HN 0.823 nan 8.150 nan 0.000 0.442 350 G N -0.681 107.973 108.800 -0.244 0.000 2.408 350 G HA2 0.053 4.009 3.960 -0.007 0.000 0.217 350 G HA3 0.053 4.009 3.960 -0.007 0.000 0.217 350 G C 1.718 176.609 174.900 -0.014 0.000 1.150 350 G CA 1.374 46.421 45.100 -0.088 0.000 0.776 350 G HN 0.779 nan 8.290 nan 0.000 0.542 351 A N 0.919 123.732 122.820 -0.012 0.000 1.898 351 A HA 0.183 4.498 4.320 -0.007 0.000 0.216 351 A C 2.696 180.360 177.584 0.132 0.000 1.181 351 A CA 2.014 54.087 52.037 0.061 0.000 0.620 351 A CB -1.039 17.996 19.000 0.057 0.000 0.819 351 A HN 0.494 nan 8.150 nan 0.000 0.442 352 G N 0.018 108.919 108.800 0.168 0.000 2.446 352 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.217 352 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.217 352 G C 1.405 176.550 174.900 0.409 0.000 1.168 352 G CA 1.293 46.651 45.100 0.429 0.000 0.771 352 G HN 0.385 nan 8.290 nan 0.000 0.551 353 I N 0.059 120.726 120.570 0.162 0.000 2.226 353 I HA -0.062 4.104 4.170 -0.007 0.000 0.245 353 I C 2.491 178.721 176.117 0.188 0.000 1.100 353 I CA 0.519 61.849 61.300 0.050 0.000 1.374 353 I CB -0.311 37.664 38.000 -0.042 0.000 1.057 353 I HN 0.134 nan 8.210 nan 0.000 0.413 354 L N 0.312 121.647 121.223 0.188 0.000 2.046 354 L HA -0.162 4.174 4.340 -0.007 0.000 0.208 354 L C 2.326 179.317 176.870 0.203 0.000 1.077 354 L CA 1.791 56.749 54.840 0.197 0.000 0.747 354 L CB -0.557 41.591 42.059 0.148 0.000 0.896 354 L HN 0.183 nan 8.230 nan 0.000 0.432 355 I N -0.520 120.173 120.570 0.204 0.000 2.208 355 I HA -0.343 3.823 4.170 -0.007 0.000 0.245 355 I C 2.537 178.783 176.117 0.216 0.000 1.097 355 I CA 1.338 62.756 61.300 0.197 0.000 1.363 355 I CB -0.620 37.502 38.000 0.202 0.000 1.051 355 I HN 0.350 nan 8.210 nan 0.000 0.413 356 A N 0.177 123.155 122.820 0.263 0.000 1.933 356 A HA -0.215 4.101 4.320 -0.007 0.000 0.218 356 A C 2.192 180.002 177.584 0.376 0.000 1.175 356 A CA 1.619 53.825 52.037 0.282 0.000 0.628 356 A CB -0.514 18.633 19.000 0.245 0.000 0.814 356 A HN 0.447 nan 8.150 nan 0.000 0.444 357 E N -0.291 120.136 120.200 0.378 0.000 2.072 357 E HA -0.131 4.215 4.350 -0.007 0.000 0.191 357 E C 1.829 178.551 176.600 0.203 0.000 0.985 357 E CA 1.216 57.806 56.400 0.316 0.000 0.801 357 E CB -0.276 29.617 29.700 0.321 0.000 0.750 357 E HN 0.708 nan 8.360 nan 0.000 0.452 358 I N 0.962 121.640 120.570 0.179 0.000 2.226 358 I HA -0.292 3.874 4.170 -0.007 0.000 0.245 358 I C 2.249 178.436 176.117 0.117 0.000 1.100 358 I CA 1.022 62.400 61.300 0.130 0.000 1.374 358 I CB -0.221 37.849 38.000 0.117 0.000 1.057 358 I HN 0.111 nan 8.210 nan 0.000 0.413 359 L N 0.519 121.828 121.223 0.143 0.000 2.083 359 L HA -0.215 4.121 4.340 -0.007 0.000 0.209 359 L C 2.589 179.533 176.870 0.124 0.000 1.083 359 L CA 1.215 56.136 54.840 0.134 0.000 0.752 359 L CB -0.547 41.625 42.059 0.188 0.000 0.899 359 L HN 0.204 nan 8.230 nan 0.000 0.433 360 K N 1.353 121.837 120.400 0.140 0.000 1.985 360 K HA -0.050 4.266 4.320 -0.007 0.000 0.210 360 K C 1.017 177.653 176.600 0.060 0.000 1.047 360 K CA 1.185 57.527 56.287 0.091 0.000 0.932 360 K CB -0.382 32.160 32.500 0.070 0.000 0.716 360 K HN 0.171 nan 8.250 nan 0.000 0.439 361 A N 0.704 123.565 122.820 0.068 0.000 2.448 361 A HA 0.207 4.523 4.320 -0.007 0.000 0.239 361 A C -0.065 177.549 177.584 0.050 0.000 1.080 361 A CA 0.772 52.841 52.037 0.052 0.000 0.779 361 A CB -0.148 18.887 19.000 0.058 0.000 1.026 361 A HN 0.519 nan 8.150 nan 0.000 0.499 362 K N -0.070 120.351 120.400 0.035 0.000 3.547 362 K HA -0.198 4.118 4.320 -0.007 0.000 0.309 362 K C 0.030 176.646 176.600 0.027 0.000 1.324 362 K CA 0.932 57.236 56.287 0.028 0.000 0.988 362 K CB -1.335 31.182 32.500 0.029 0.000 1.261 362 K HN 0.951 nan 8.250 nan 0.000 0.444 363 N N -0.516 118.204 118.700 0.034 0.000 2.714 363 N HA -0.234 4.502 4.740 -0.007 0.000 0.253 363 N C 0.311 175.848 175.510 0.044 0.000 1.024 363 N CA 1.440 54.511 53.050 0.035 0.000 0.726 363 N CB -1.107 37.394 38.487 0.023 0.000 0.908 363 N HN 0.420 nan 8.380 nan 0.000 0.542 364 I N -0.449 120.159 120.570 0.063 0.000 3.526 364 I HA 0.135 4.300 4.170 -0.007 0.000 0.294 364 I C 1.446 177.660 176.117 0.162 0.000 1.229 364 I CA 0.447 61.800 61.300 0.087 0.000 1.408 364 I CB 0.179 38.202 38.000 0.038 0.000 1.127 364 I HN 0.299 nan 8.210 nan 0.000 0.439 365 I N 0.000 120.654 120.570 0.140 0.000 2.984 365 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 365 I CA 0.000 61.374 61.300 0.123 0.000 1.566 365 I CB 0.000 38.082 38.000 0.136 0.000 1.214 365 I HN 0.000 nan 8.210 nan 0.000 0.494