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 1azs_1_C DATA FIRST_RESID 36 DATA SEQUENCE VYRATHRLLL LGAGESGKST IVKQMRILHV NXXXXXXXXX XXXXXXXXXX DATA SEQUENCE GEKATKVQDI KNNLKEAIET IVAAMSNLVP PVELANPENQ FRVDYILSVM DATA SEQUENCE NVPDFDFPPE FYEHAKALWE DEGVRACYER SNEYQLIDCA QYFLDKIDVI DATA SEQUENCE KQDDYVPSDQ DLLRCRVLTS GIFETKFQVD KVNFHMFDVG GQRDERRKWI DATA SEQUENCE QCFNDVTAII FVVASSSYNM VIREDNQTNR LQEALNLFKS IWNNRWLRTI DATA SEQUENCE SVILFLNKQD LLAEKVLAGK SKIEDYFPEF ARYTTPEDAT PEPGEDPRVT DATA SEQUENCE RAKYFIRDEF LRISTASGDG RHYCYPHFTC AVDTENIRRV FNDCRDIIQR DATA SEQUENCE MHLRQYEL 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.132 176.094 0.063 0.000 1.182 36 V CA 0.000 62.326 62.300 0.043 0.000 1.235 36 V CB 0.000 31.864 31.823 0.068 0.000 1.184 37 Y N 1.771 122.053 120.300 -0.031 0.000 2.373 37 Y HA 0.050 4.603 4.550 0.004 0.000 0.293 37 Y C 2.436 178.319 175.900 -0.028 0.000 1.129 37 Y CA 1.720 59.798 58.100 -0.036 0.000 1.226 37 Y CB 0.115 38.568 38.460 -0.012 0.000 1.000 37 Y HN 0.145 nan 8.280 nan 0.000 0.549 38 R N -0.311 120.208 120.500 0.031 0.000 2.200 38 R HA 0.177 4.519 4.340 0.003 0.000 0.208 38 R C 1.909 178.024 176.300 -0.308 0.000 1.033 38 R CA 0.819 56.901 56.100 -0.030 0.000 1.000 38 R CB -0.817 29.629 30.300 0.242 0.000 0.906 38 R HN 0.303 nan 8.270 nan 0.000 0.462 39 A N 0.849 123.514 122.820 -0.259 0.000 2.252 39 A HA 0.072 4.394 4.320 0.003 0.000 0.207 39 A C 0.129 177.445 177.584 -0.447 0.000 1.194 39 A CA 0.413 52.248 52.037 -0.338 0.000 0.809 39 A CB -0.070 18.809 19.000 -0.201 0.000 0.814 39 A HN 0.064 nan 8.150 nan 0.000 0.482 40 T N 0.382 114.639 114.554 -0.494 0.000 2.863 40 T HA 0.471 4.823 4.350 0.003 0.000 0.285 40 T C -0.878 173.463 174.700 -0.597 0.000 1.009 40 T CA -0.413 61.347 62.100 -0.567 0.000 0.989 40 T CB 0.950 69.461 68.868 -0.595 0.000 1.004 40 T HN 0.322 nan 8.240 nan 0.000 0.455 41 H N 2.472 121.312 119.070 -0.383 0.000 2.623 41 H HA 0.320 4.879 4.556 0.004 0.000 0.299 41 H C -0.025 175.211 175.328 -0.154 0.000 1.052 41 H CA -0.481 55.409 56.048 -0.263 0.000 1.231 41 H CB 0.874 30.401 29.762 -0.391 0.000 1.389 41 H HN 0.269 nan 8.280 nan 0.000 0.469 42 R N 3.550 124.040 120.500 -0.016 0.000 2.220 42 R HA 0.279 4.621 4.340 0.003 0.000 0.340 42 R C -0.116 176.334 176.300 0.250 0.000 1.076 42 R CA -0.285 55.921 56.100 0.178 0.000 0.920 42 R CB 0.521 30.957 30.300 0.228 0.000 1.062 42 R HN 0.382 nan 8.270 nan 0.000 0.469 43 L N 4.306 125.707 121.223 0.297 0.000 2.289 43 L HA 0.410 4.753 4.340 0.003 0.000 0.285 43 L C -0.600 176.464 176.870 0.323 0.000 1.049 43 L CA -1.043 53.957 54.840 0.266 0.000 0.804 43 L CB 1.176 43.395 42.059 0.267 0.000 1.195 43 L HN 0.319 nan 8.230 nan 0.000 0.428 44 L N 4.699 126.055 121.223 0.221 0.000 2.319 44 L HA 0.459 4.801 4.340 0.003 0.000 0.281 44 L C -0.712 176.183 176.870 0.042 0.000 1.005 44 L CA -0.139 54.810 54.840 0.181 0.000 0.828 44 L CB 1.400 43.525 42.059 0.110 0.000 1.227 44 L HN 0.434 nan 8.230 nan 0.000 0.415 45 L N 6.484 127.715 121.223 0.013 0.000 2.283 45 L HA 0.422 4.764 4.340 0.003 0.000 0.287 45 L C -0.438 176.300 176.870 -0.221 0.000 1.073 45 L CA 0.138 54.925 54.840 -0.088 0.000 0.822 45 L CB 0.504 42.533 42.059 -0.050 0.000 1.186 45 L HN 0.562 nan 8.230 nan 0.000 0.436 46 L N 2.870 123.922 121.223 -0.286 0.000 2.286 46 L HA 0.986 5.328 4.340 0.003 0.000 0.265 46 L C 0.295 176.830 176.870 -0.558 0.000 1.012 46 L CA -0.839 53.685 54.840 -0.526 0.000 0.818 46 L CB 2.068 43.852 42.059 -0.459 0.000 1.337 46 L HN 0.665 nan 8.230 nan 0.000 0.438 47 G N -0.131 108.377 108.800 -0.488 0.000 2.333 47 G HA2 0.391 4.353 3.960 0.003 0.000 0.330 47 G HA3 0.391 4.353 3.960 0.003 0.000 0.330 47 G C -1.315 173.601 174.900 0.025 0.000 1.465 47 G CA -0.292 44.463 45.100 -0.576 0.000 0.996 47 G HN 0.818 nan 8.290 nan 0.000 0.655 48 A N -0.438 122.412 122.820 0.050 0.000 2.366 48 A HA 0.732 5.054 4.320 0.003 0.000 0.250 48 A C 1.378 179.032 177.584 0.117 0.000 1.099 48 A CA 0.818 52.952 52.037 0.163 0.000 0.794 48 A CB -0.069 19.026 19.000 0.159 0.000 1.056 48 A HN 2.383 nan 8.150 nan 0.000 0.499 49 G N -1.075 107.799 108.800 0.123 0.000 2.340 49 G HA2 0.414 4.376 3.960 0.003 0.000 0.245 49 G HA3 0.414 4.376 3.960 0.003 0.000 0.245 49 G C 0.204 175.139 174.900 0.059 0.000 1.294 49 G CA 0.581 45.738 45.100 0.095 0.000 0.896 49 G HN 0.967 nan 8.290 nan 0.000 0.522 50 E N 0.165 120.391 120.200 0.043 0.000 3.496 50 E HA -0.322 4.030 4.350 0.003 0.000 0.300 50 E C 1.961 178.562 176.600 0.001 0.000 0.877 50 E CA 0.854 57.265 56.400 0.018 0.000 1.050 50 E CB -1.462 28.249 29.700 0.018 0.000 1.532 50 E HN 0.702 nan 8.360 nan 0.000 0.447 51 S N -0.940 114.758 115.700 -0.004 0.000 2.383 51 S HA 0.025 4.497 4.470 0.003 0.000 0.227 51 S C 1.691 176.270 174.600 -0.035 0.000 1.026 51 S CA 1.129 59.312 58.200 -0.028 0.000 0.981 51 S CB 0.476 63.635 63.200 -0.068 0.000 0.818 51 S HN 0.925 nan 8.310 nan 0.000 0.472 52 G N 0.578 109.359 108.800 -0.032 0.000 2.276 52 G HA2 -0.116 3.846 3.960 0.003 0.000 0.177 52 G HA3 -0.116 3.846 3.960 0.003 0.000 0.177 52 G C 0.628 175.513 174.900 -0.025 0.000 1.017 52 G CA 0.081 45.163 45.100 -0.030 0.000 0.750 52 G HN 0.418 nan 8.290 nan 0.000 0.506 53 K N 0.879 121.260 120.400 -0.031 0.000 2.032 53 K HA -0.061 4.261 4.320 0.003 0.000 0.209 53 K C 2.533 179.118 176.600 -0.026 0.000 1.048 53 K CA 1.805 58.074 56.287 -0.031 0.000 0.927 53 K CB -0.241 32.235 32.500 -0.039 0.000 0.712 53 K HN 0.265 nan 8.250 nan 0.000 0.441 54 S N 0.606 116.290 115.700 -0.027 0.000 2.399 54 S HA -0.111 4.361 4.470 0.003 0.000 0.231 54 S C 1.976 176.538 174.600 -0.063 0.000 1.022 54 S CA 1.608 59.781 58.200 -0.045 0.000 0.983 54 S CB -0.353 62.815 63.200 -0.053 0.000 0.803 54 S HN 0.351 nan 8.310 nan 0.000 0.480 55 T N 2.772 117.290 114.554 -0.059 0.000 2.788 55 T HA 0.018 4.371 4.350 0.003 0.000 0.268 55 T C 1.692 176.339 174.700 -0.087 0.000 1.044 55 T CA 0.797 62.852 62.100 -0.076 0.000 1.139 55 T CB -0.247 68.576 68.868 -0.074 0.000 0.867 55 T HN 0.245 nan 8.240 nan 0.000 0.454 56 I N 1.324 121.858 120.570 -0.060 0.000 2.226 56 I HA -0.105 4.067 4.170 0.003 0.000 0.245 56 I C 2.548 178.582 176.117 -0.139 0.000 1.100 56 I CA 1.005 62.267 61.300 -0.064 0.000 1.374 56 I CB -1.459 36.560 38.000 0.032 0.000 1.057 56 I HN 0.135 nan 8.210 nan 0.000 0.413 57 V N 1.055 120.899 119.914 -0.116 0.000 2.343 57 V HA -0.273 3.849 4.120 0.003 0.000 0.247 57 V C 2.510 178.490 176.094 -0.189 0.000 1.051 57 V CA 1.617 63.828 62.300 -0.148 0.000 1.036 57 V CB -0.811 30.961 31.823 -0.085 0.000 0.654 57 V HN 0.396 nan 8.190 nan 0.000 0.451 58 K N -0.376 119.932 120.400 -0.153 0.000 2.009 58 K HA -0.224 4.098 4.320 0.003 0.000 0.210 58 K C 2.348 178.828 176.600 -0.201 0.000 1.049 58 K CA 1.554 57.748 56.287 -0.154 0.000 0.929 58 K CB -0.301 32.126 32.500 -0.121 0.000 0.714 58 K HN 0.391 nan 8.250 nan 0.000 0.440 59 Q N 0.010 119.682 119.800 -0.213 0.000 2.181 59 Q HA -0.127 4.215 4.340 0.003 0.000 0.205 59 Q C 2.051 177.820 176.000 -0.384 0.000 0.980 59 Q CA 1.225 56.873 55.803 -0.259 0.000 0.862 59 Q CB -0.135 28.465 28.738 -0.230 0.000 0.905 59 Q HN 0.385 nan 8.270 nan 0.000 0.429 60 M N -0.173 119.147 119.600 -0.465 0.000 2.229 60 M HA -0.094 4.388 4.480 0.003 0.000 0.264 60 M C 1.959 177.912 176.300 -0.577 0.000 1.063 60 M CA 1.278 56.150 55.300 -0.713 0.000 1.114 60 M CB -0.678 31.332 32.600 -0.983 0.000 1.387 60 M HN 0.172 nan 8.290 nan 0.000 0.420 61 R N 0.036 120.313 120.500 -0.373 0.000 2.062 61 R HA -0.033 4.309 4.340 0.003 0.000 0.229 61 R C 2.192 178.355 176.300 -0.230 0.000 1.128 61 R CA 0.965 56.915 56.100 -0.249 0.000 0.960 61 R CB -0.285 29.914 30.300 -0.169 0.000 0.855 61 R HN 0.259 nan 8.270 nan 0.000 0.432 62 I N 1.371 121.798 120.570 -0.237 0.000 2.113 62 I HA -0.305 3.867 4.170 0.003 0.000 0.242 62 I C 2.361 178.320 176.117 -0.263 0.000 1.064 62 I CA 1.773 62.947 61.300 -0.210 0.000 1.320 62 I CB -1.001 36.877 38.000 -0.202 0.000 1.028 62 I HN 0.210 nan 8.210 nan 0.000 0.406 63 L N -0.812 120.157 121.223 -0.423 0.000 2.127 63 L HA -0.092 4.250 4.340 0.003 0.000 0.203 63 L C 1.946 178.422 176.870 -0.657 0.000 1.080 63 L CA 1.002 55.464 54.840 -0.631 0.000 0.768 63 L CB -0.405 41.074 42.059 -0.966 0.000 0.924 63 L HN 0.354 nan 8.230 nan 0.000 0.444 64 H N -1.846 117.103 119.070 -0.202 0.000 3.233 64 H HA 0.365 4.923 4.556 0.003 0.000 0.263 64 H C -0.293 175.017 175.328 -0.030 0.000 1.168 64 H CA 0.024 56.021 56.048 -0.085 0.000 1.159 64 H CB 0.816 30.553 29.762 -0.041 0.000 1.593 64 H HN -0.024 nan 8.280 nan 0.000 0.580 65 V N 2.486 122.387 119.914 -0.021 0.000 2.513 65 V HA 0.165 4.287 4.120 0.003 0.000 0.299 65 V C 0.481 176.571 176.094 -0.006 0.000 1.035 65 V CA -1.115 61.191 62.300 0.009 0.000 0.889 65 V CB 2.091 33.898 31.823 -0.028 0.000 0.988 65 V HN 0.245 nan 8.190 nan 0.000 0.440 87 E N 1.381 121.557 120.200 -0.039 0.000 2.400 87 E HA 0.145 4.497 4.350 0.003 0.000 0.195 87 E C 1.887 178.458 176.600 -0.049 0.000 1.012 87 E CA 0.256 56.633 56.400 -0.038 0.000 0.875 87 E CB 0.119 29.799 29.700 -0.033 0.000 0.859 87 E HN 0.462 nan 8.360 nan 0.000 0.498 88 K N 1.060 121.423 120.400 -0.062 0.000 2.360 88 K HA 0.011 4.333 4.320 0.003 0.000 0.201 88 K C 1.995 178.539 176.600 -0.093 0.000 1.046 88 K CA 0.868 57.107 56.287 -0.081 0.000 0.945 88 K CB -0.023 32.417 32.500 -0.100 0.000 0.750 88 K HN 0.022 nan 8.250 nan 0.000 0.464 89 A N 1.143 123.917 122.820 -0.078 0.000 1.873 89 A HA -0.179 4.143 4.320 0.003 0.000 0.215 89 A C 2.337 179.889 177.584 -0.054 0.000 1.186 89 A CA 2.157 54.151 52.037 -0.072 0.000 0.616 89 A CB -0.980 17.987 19.000 -0.054 0.000 0.823 89 A HN 0.320 nan 8.150 nan 0.000 0.442 90 T N -0.488 114.041 114.554 -0.041 0.000 2.746 90 T HA -0.153 4.200 4.350 0.003 0.000 0.267 90 T C 1.743 176.425 174.700 -0.030 0.000 1.039 90 T CA 1.941 64.024 62.100 -0.028 0.000 1.142 90 T CB -0.361 68.495 68.868 -0.020 0.000 0.866 90 T HN 0.557 nan 8.240 nan 0.000 0.444 91 K N 0.586 120.963 120.400 -0.038 0.000 2.515 91 K HA 0.052 4.374 4.320 0.003 0.000 0.196 91 K C 2.002 178.580 176.600 -0.036 0.000 1.038 91 K CA 0.447 56.715 56.287 -0.033 0.000 0.967 91 K CB 0.005 32.485 32.500 -0.033 0.000 0.780 91 K HN 0.276 nan 8.250 nan 0.000 0.483 92 V N 0.954 120.843 119.914 -0.043 0.000 2.358 92 V HA -0.252 3.870 4.120 0.003 0.000 0.246 92 V C 2.409 178.467 176.094 -0.060 0.000 1.047 92 V CA 1.666 63.953 62.300 -0.020 0.000 1.035 92 V CB -0.482 31.338 31.823 -0.004 0.000 0.658 92 V HN 0.276 nan 8.190 nan 0.000 0.452 93 Q N 1.113 120.878 119.800 -0.058 0.000 2.096 93 Q HA -0.258 4.084 4.340 0.003 0.000 0.208 93 Q C 1.847 177.804 176.000 -0.071 0.000 0.993 93 Q CA 2.429 58.190 55.803 -0.070 0.000 0.862 93 Q CB -0.661 28.071 28.738 -0.010 0.000 0.915 93 Q HN 0.693 nan 8.270 nan 0.000 0.416 94 D N -0.571 119.808 120.400 -0.034 0.000 2.178 94 D HA -0.110 4.532 4.640 0.003 0.000 0.202 94 D C 1.936 178.217 176.300 -0.033 0.000 0.974 94 D CA 1.129 55.123 54.000 -0.010 0.000 0.841 94 D CB -0.016 40.788 40.800 0.006 0.000 0.953 94 D HN 0.400 nan 8.370 nan 0.000 0.478 95 I N 1.021 121.532 120.570 -0.099 0.000 2.286 95 I HA -0.209 3.963 4.170 0.003 0.000 0.245 95 I C 2.316 178.256 176.117 -0.294 0.000 1.104 95 I CA 0.948 62.097 61.300 -0.253 0.000 1.397 95 I CB -0.101 37.709 38.000 -0.317 0.000 1.072 95 I HN -0.122 nan 8.210 nan 0.000 0.417 96 K N 0.889 121.122 120.400 -0.279 0.000 2.147 96 K HA -0.156 4.166 4.320 0.003 0.000 0.205 96 K C 1.734 178.238 176.600 -0.160 0.000 1.049 96 K CA 1.612 57.653 56.287 -0.410 0.000 0.936 96 K CB -0.288 31.640 32.500 -0.954 0.000 0.722 96 K HN 0.418 nan 8.250 nan 0.000 0.446 97 N N 0.648 119.336 118.700 -0.020 0.000 2.188 97 N HA -0.117 4.625 4.740 0.003 0.000 0.184 97 N C 1.403 177.006 175.510 0.156 0.000 1.018 97 N CA 1.122 54.277 53.050 0.175 0.000 0.858 97 N CB -0.089 38.478 38.487 0.133 0.000 0.989 97 N HN 0.253 nan 8.380 nan 0.000 0.426 98 N N 0.426 119.195 118.700 0.116 0.000 2.188 98 N HA -0.107 4.635 4.740 0.003 0.000 0.184 98 N C 1.643 177.281 175.510 0.213 0.000 1.018 98 N CA 0.378 53.543 53.050 0.191 0.000 0.858 98 N CB -0.012 38.669 38.487 0.323 0.000 0.989 98 N HN 0.101 nan 8.380 nan 0.000 0.426 99 L N 2.018 123.340 121.223 0.166 0.000 2.017 99 L HA -0.165 4.177 4.340 0.003 0.000 0.208 99 L C 2.150 179.168 176.870 0.246 0.000 1.073 99 L CA 1.784 56.730 54.840 0.176 0.000 0.745 99 L CB -0.489 41.647 42.059 0.127 0.000 0.894 99 L HN 0.024 nan 8.230 nan 0.000 0.432 100 K N -0.441 120.175 120.400 0.361 0.000 1.985 100 K HA -0.215 4.107 4.320 0.003 0.000 0.210 100 K C 1.962 178.675 176.600 0.187 0.000 1.047 100 K CA 1.987 58.505 56.287 0.385 0.000 0.932 100 K CB -0.226 32.437 32.500 0.272 0.000 0.716 100 K HN 0.461 nan 8.250 nan 0.000 0.439 101 E N 0.014 120.298 120.200 0.139 0.000 2.130 101 E HA -0.232 4.120 4.350 0.003 0.000 0.196 101 E C 1.942 178.598 176.600 0.094 0.000 0.998 101 E CA 1.144 57.599 56.400 0.092 0.000 0.806 101 E CB -0.154 29.601 29.700 0.092 0.000 0.738 101 E HN 0.456 nan 8.360 nan 0.000 0.459 102 A N 1.202 124.086 122.820 0.107 0.000 1.855 102 A HA -0.179 4.143 4.320 0.003 0.000 0.215 102 A C 2.217 179.831 177.584 0.050 0.000 1.191 102 A CA 1.164 53.247 52.037 0.076 0.000 0.613 102 A CB -0.520 18.503 19.000 0.038 0.000 0.829 102 A HN 0.218 nan 8.150 nan 0.000 0.442 103 I N 1.100 121.692 120.570 0.037 0.000 2.142 103 I HA -0.271 3.901 4.170 0.003 0.000 0.240 103 I C 2.506 178.658 176.117 0.058 0.000 1.078 103 I CA 2.388 63.705 61.300 0.029 0.000 1.343 103 I CB -0.532 37.484 38.000 0.026 0.000 1.046 103 I HN 0.654 nan 8.210 nan 0.000 0.405 104 E N -1.234 119.005 120.200 0.064 0.000 2.153 104 E HA -0.205 4.147 4.350 0.003 0.000 0.194 104 E C 1.825 178.425 176.600 0.001 0.000 0.988 104 E CA 1.758 58.174 56.400 0.026 0.000 0.811 104 E CB -0.862 28.837 29.700 -0.003 0.000 0.746 104 E HN 0.438 nan 8.360 nan 0.000 0.466 105 T N 1.516 116.083 114.554 0.022 0.000 2.821 105 T HA -0.018 4.334 4.350 0.003 0.000 0.267 105 T C 1.922 176.580 174.700 -0.070 0.000 1.046 105 T CA 1.138 63.239 62.100 0.002 0.000 1.139 105 T CB -0.141 68.783 68.868 0.094 0.000 0.871 105 T HN 0.186 nan 8.240 nan 0.000 0.454 106 I N 1.662 122.250 120.570 0.031 0.000 2.286 106 I HA -0.130 4.042 4.170 0.003 0.000 0.245 106 I C 2.679 178.779 176.117 -0.028 0.000 1.104 106 I CA 0.832 62.161 61.300 0.048 0.000 1.397 106 I CB -0.630 37.499 38.000 0.216 0.000 1.072 106 I HN 0.157 nan 8.210 nan 0.000 0.417 107 V N -0.244 119.670 119.914 -0.001 0.000 2.307 107 V HA -0.152 3.970 4.120 0.003 0.000 0.245 107 V C 2.709 178.767 176.094 -0.061 0.000 1.045 107 V CA 1.533 63.828 62.300 -0.009 0.000 1.024 107 V CB -1.512 30.320 31.823 0.015 0.000 0.651 107 V HN 0.311 nan 8.190 nan 0.000 0.449 108 A N 1.063 123.833 122.820 -0.085 0.000 1.917 108 A HA -0.088 4.234 4.320 0.003 0.000 0.219 108 A C 2.511 180.001 177.584 -0.157 0.000 1.182 108 A CA 2.936 54.910 52.037 -0.105 0.000 0.633 108 A CB -1.244 17.697 19.000 -0.099 0.000 0.819 108 A HN 1.043 nan 8.150 nan 0.000 0.448 109 A N -0.892 121.758 122.820 -0.284 0.000 1.972 109 A HA -0.112 4.210 4.320 0.003 0.000 0.219 109 A C 2.207 179.673 177.584 -0.195 0.000 1.169 109 A CA 1.694 53.491 52.037 -0.400 0.000 0.635 109 A CB -0.566 17.786 19.000 -1.081 0.000 0.810 109 A HN 0.552 nan 8.150 nan 0.000 0.446 110 M N 0.381 119.909 119.600 -0.120 0.000 2.089 110 M HA -0.240 4.242 4.480 0.003 0.000 0.257 110 M C 2.543 178.826 176.300 -0.029 0.000 1.071 110 M CA 2.276 57.553 55.300 -0.039 0.000 1.096 110 M CB -0.504 32.088 32.600 -0.013 0.000 1.330 110 M HN 0.702 nan 8.290 nan 0.000 0.403 111 S N -0.450 115.225 115.700 -0.042 0.000 2.395 111 S HA -0.058 4.414 4.470 0.003 0.000 0.225 111 S C 1.339 175.924 174.600 -0.026 0.000 1.027 111 S CA 1.347 59.528 58.200 -0.031 0.000 0.965 111 S CB -0.753 62.426 63.200 -0.035 0.000 0.812 111 S HN 0.487 nan 8.310 nan 0.000 0.482 112 N N 1.071 119.747 118.700 -0.039 0.000 2.512 112 N HA 0.254 4.996 4.740 0.003 0.000 0.183 112 N C 0.177 175.685 175.510 -0.003 0.000 1.073 112 N CA 0.174 53.208 53.050 -0.026 0.000 0.911 112 N CB -0.325 38.139 38.487 -0.038 0.000 0.964 112 N HN 0.422 nan 8.380 nan 0.000 0.447 113 L N 0.477 121.702 121.223 0.004 0.000 2.472 113 L HA 0.216 4.558 4.340 0.003 0.000 0.260 113 L C -0.077 176.810 176.870 0.029 0.000 1.209 113 L CA -0.277 54.587 54.840 0.038 0.000 0.817 113 L CB 0.634 42.731 42.059 0.064 0.000 1.106 113 L HN -0.138 nan 8.230 nan 0.000 0.479 114 V N 1.483 121.419 119.914 0.037 0.000 2.488 114 V HA 0.288 4.410 4.120 0.003 0.000 0.293 114 V C -1.827 174.284 176.094 0.028 0.000 1.027 114 V CA -1.183 61.133 62.300 0.026 0.000 0.862 114 V CB 1.380 33.216 31.823 0.022 0.000 1.008 114 V HN 0.713 nan 8.190 nan 0.000 0.428 115 P HA 0.376 nan 4.420 nan 0.000 0.272 115 P C -2.634 174.679 177.300 0.023 0.000 1.223 115 P CA -1.080 62.032 63.100 0.020 0.000 0.784 115 P CB 0.640 32.350 31.700 0.017 0.000 0.923 116 P HA 0.059 nan 4.420 nan 0.000 0.274 116 P C -0.703 176.608 177.300 0.017 0.000 1.260 116 P CA -0.115 62.992 63.100 0.013 0.000 0.793 116 P CB 0.528 32.229 31.700 0.002 0.000 1.048 117 V N 0.232 120.156 119.914 0.017 0.000 2.487 117 V HA 0.301 4.423 4.120 0.003 0.000 0.298 117 V C 0.387 176.488 176.094 0.013 0.000 1.028 117 V CA -0.597 61.717 62.300 0.023 0.000 0.860 117 V CB 1.347 33.196 31.823 0.043 0.000 0.991 117 V HN 0.485 nan 8.190 nan 0.000 0.427 118 E N 3.245 123.450 120.200 0.010 0.000 2.283 118 E HA 0.577 4.930 4.350 0.003 0.000 0.267 118 E C -0.759 175.843 176.600 0.004 0.000 1.045 118 E CA -0.773 55.627 56.400 -0.000 0.000 0.884 118 E CB 1.708 31.405 29.700 -0.004 0.000 1.106 118 E HN 0.477 nan 8.360 nan 0.000 0.408 119 L N 1.066 122.285 121.223 -0.006 0.000 2.464 119 L HA 0.088 4.430 4.340 0.003 0.000 0.264 119 L C 1.207 178.076 176.870 -0.001 0.000 1.199 119 L CA -0.016 54.823 54.840 -0.001 0.000 0.818 119 L CB 0.441 42.492 42.059 -0.014 0.000 1.102 119 L HN 0.725 nan 8.230 nan 0.000 0.473 120 A N 1.582 124.403 122.820 0.002 0.000 2.072 120 A HA 0.068 4.390 4.320 0.003 0.000 0.216 120 A C 0.595 178.179 177.584 -0.001 0.000 1.156 120 A CA 0.576 52.612 52.037 -0.001 0.000 0.701 120 A CB -0.132 18.866 19.000 -0.004 0.000 0.816 120 A HN 0.780 nan 8.150 nan 0.000 0.458 121 N N -0.375 118.324 118.700 -0.000 0.000 2.531 121 N HA 0.263 5.005 4.740 0.003 0.000 0.268 121 N C -2.631 172.876 175.510 -0.004 0.000 1.023 121 N CA -1.192 51.860 53.050 0.004 0.000 0.896 121 N CB 1.808 40.302 38.487 0.013 0.000 1.233 121 N HN -0.139 nan 8.380 nan 0.000 0.512 122 P HA -0.153 nan 4.420 nan 0.000 0.218 122 P C 0.727 177.997 177.300 -0.049 0.000 1.146 122 P CA 1.361 64.437 63.100 -0.039 0.000 0.813 122 P CB 0.565 32.252 31.700 -0.022 0.000 0.778 123 E N -0.647 119.567 120.200 0.023 0.000 2.058 123 E HA -0.171 4.181 4.350 0.003 0.000 0.194 123 E C 1.692 178.349 176.600 0.094 0.000 0.997 123 E CA 1.038 57.505 56.400 0.111 0.000 0.801 123 E CB -1.072 28.696 29.700 0.114 0.000 0.746 123 E HN 0.280 nan 8.360 nan 0.000 0.450 124 N N 0.769 119.490 118.700 0.034 0.000 2.588 124 N HA -0.181 4.561 4.740 0.003 0.000 0.190 124 N C 1.580 177.069 175.510 -0.036 0.000 1.094 124 N CA 0.739 53.805 53.050 0.026 0.000 0.921 124 N CB -0.068 38.434 38.487 0.025 0.000 0.959 124 N HN 0.154 nan 8.380 nan 0.000 0.448 125 Q N 0.611 120.313 119.800 -0.164 0.000 2.112 125 Q HA -0.112 4.230 4.340 0.003 0.000 0.206 125 Q C 1.367 177.193 176.000 -0.290 0.000 0.987 125 Q CA 1.602 57.227 55.803 -0.295 0.000 0.858 125 Q CB -0.438 27.999 28.738 -0.502 0.000 0.905 125 Q HN 0.335 nan 8.270 nan 0.000 0.420 126 F N -0.264 119.675 119.950 -0.018 0.000 2.234 126 F HA -0.016 4.513 4.527 0.003 0.000 0.299 126 F C 2.218 177.988 175.800 -0.049 0.000 1.087 126 F CA 1.163 59.145 58.000 -0.029 0.000 1.340 126 F CB -0.277 38.698 39.000 -0.042 0.000 1.031 126 F HN 0.065 nan 8.300 nan 0.000 0.500 127 R N -0.198 120.350 120.500 0.080 0.000 2.115 127 R HA -0.058 4.284 4.340 0.003 0.000 0.226 127 R C 2.174 178.526 176.300 0.086 0.000 1.100 127 R CA 1.013 57.108 56.100 -0.008 0.000 0.980 127 R CB -0.713 29.581 30.300 -0.010 0.000 0.875 127 R HN 0.171 nan 8.270 nan 0.000 0.445 128 V N 1.703 121.644 119.914 0.045 0.000 2.343 128 V HA -0.240 3.882 4.120 0.003 0.000 0.247 128 V C 1.520 177.633 176.094 0.031 0.000 1.051 128 V CA 1.946 64.264 62.300 0.030 0.000 1.036 128 V CB -0.382 31.430 31.823 -0.018 0.000 0.654 128 V HN 0.255 nan 8.190 nan 0.000 0.451 129 D N -1.026 119.392 120.400 0.031 0.000 2.117 129 D HA -0.216 4.426 4.640 0.003 0.000 0.197 129 D C 1.910 178.239 176.300 0.048 0.000 0.987 129 D CA 1.665 55.686 54.000 0.035 0.000 0.829 129 D CB -0.394 40.448 40.800 0.069 0.000 0.961 129 D HN 0.582 nan 8.370 nan 0.000 0.460 130 Y N 1.434 121.734 120.300 0.000 0.000 2.128 130 Y HA -0.231 4.321 4.550 0.003 0.000 0.284 130 Y C 2.130 178.057 175.900 0.045 0.000 1.154 130 Y CA 1.378 59.489 58.100 0.019 0.000 1.149 130 Y CB -0.176 38.258 38.460 -0.044 0.000 0.976 130 Y HN -0.128 nan 8.280 nan 0.000 0.505 131 I N 0.273 120.906 120.570 0.105 0.000 2.226 131 I HA -0.298 3.874 4.170 0.003 0.000 0.245 131 I C 2.392 178.443 176.117 -0.111 0.000 1.100 131 I CA 1.453 62.779 61.300 0.044 0.000 1.374 131 I CB -1.431 36.651 38.000 0.137 0.000 1.057 131 I HN 0.372 nan 8.210 nan 0.000 0.413 132 L N 0.596 121.769 121.223 -0.083 0.000 2.141 132 L HA -0.171 4.171 4.340 0.003 0.000 0.209 132 L C 2.697 179.479 176.870 -0.147 0.000 1.094 132 L CA 1.452 56.232 54.840 -0.099 0.000 0.763 132 L CB -0.649 41.373 42.059 -0.063 0.000 0.908 132 L HN 0.305 nan 8.230 nan 0.000 0.437 133 S N -0.085 115.508 115.700 -0.180 0.000 2.402 133 S HA -0.103 4.369 4.470 0.003 0.000 0.229 133 S C 1.564 176.007 174.600 -0.262 0.000 1.021 133 S CA 0.943 59.028 58.200 -0.191 0.000 0.974 133 S CB -0.642 62.457 63.200 -0.168 0.000 0.800 133 S HN 0.340 nan 8.310 nan 0.000 0.484 134 V N -1.402 118.271 119.914 -0.401 0.000 3.342 134 V HA 0.417 4.539 4.120 0.003 0.000 0.322 134 V C 1.720 177.490 176.094 -0.540 0.000 1.370 134 V CA 0.295 62.292 62.300 -0.506 0.000 1.170 134 V CB -0.690 30.691 31.823 -0.736 0.000 1.101 134 V HN 0.455 nan 8.190 nan 0.000 0.442 135 M N 1.561 120.952 119.600 -0.350 0.000 2.067 135 M HA -0.092 4.391 4.480 0.003 0.000 0.260 135 M C 1.457 177.609 176.300 -0.248 0.000 1.069 135 M CA 2.095 57.228 55.300 -0.278 0.000 1.117 135 M CB -0.037 32.461 32.600 -0.170 0.000 1.334 135 M HN 0.465 nan 8.290 nan 0.000 0.407 136 N N 0.393 118.976 118.700 -0.195 0.000 2.268 136 N HA 0.124 4.867 4.740 0.003 0.000 0.204 136 N C -0.550 174.875 175.510 -0.142 0.000 1.124 136 N CA 0.035 53.000 53.050 -0.142 0.000 0.838 136 N CB 0.190 38.621 38.487 -0.095 0.000 0.994 136 N HN 0.164 nan 8.380 nan 0.000 0.489 137 V N 3.050 122.840 119.914 -0.207 0.000 2.584 137 V HA -0.052 4.070 4.120 0.003 0.000 0.303 137 V C -0.896 175.143 176.094 -0.090 0.000 1.035 137 V CA -0.550 61.659 62.300 -0.151 0.000 1.172 137 V CB 0.314 32.021 31.823 -0.193 0.000 0.896 137 V HN 0.108 nan 8.190 nan 0.000 0.486 138 P HA -0.069 nan 4.420 nan 0.000 0.200 138 P C -0.104 177.204 177.300 0.014 0.000 1.007 138 P CA 0.762 63.855 63.100 -0.012 0.000 0.916 138 P CB 0.073 31.770 31.700 -0.004 0.000 0.696 139 D N -0.757 119.659 120.400 0.028 0.000 2.441 139 D HA 0.209 4.851 4.640 0.003 0.000 0.221 139 D C -0.613 175.718 176.300 0.052 0.000 1.156 139 D CA -0.250 53.778 54.000 0.046 0.000 0.896 139 D CB -0.663 40.156 40.800 0.031 0.000 1.028 139 D HN -0.055 nan 8.370 nan 0.000 0.509 140 F N 2.357 122.200 119.950 -0.179 0.000 2.412 140 F HA 0.133 4.662 4.527 0.003 0.000 0.348 140 F C 1.262 176.885 175.800 -0.295 0.000 1.102 140 F CA -0.833 56.947 58.000 -0.366 0.000 1.196 140 F CB 0.930 39.503 39.000 -0.713 0.000 1.144 140 F HN 0.314 nan 8.300 nan 0.000 0.541 141 D N 4.879 124.746 120.400 -0.888 0.000 2.224 141 D HA -0.167 4.476 4.640 0.003 0.000 0.205 141 D C 0.467 176.519 176.300 -0.413 0.000 0.965 141 D CA 0.876 54.567 54.000 -0.515 0.000 0.852 141 D CB -0.094 40.465 40.800 -0.401 0.000 0.947 141 D HN 0.583 nan 8.370 nan 0.000 0.494 142 F N 0.389 119.723 119.950 -1.027 0.000 2.983 142 F HA -0.159 4.370 4.527 0.004 0.000 0.288 142 F C -1.857 173.867 175.800 -0.127 0.000 0.980 142 F CA -0.455 57.241 58.000 -0.507 0.000 0.965 142 F CB -2.018 36.928 39.000 -0.090 0.000 0.967 142 F HN 0.067 nan 8.300 nan 0.000 0.800 143 P HA 0.051 nan 4.420 nan 0.000 0.272 143 P C -1.953 175.474 177.300 0.211 0.000 1.230 143 P CA -0.971 62.156 63.100 0.045 0.000 0.788 143 P CB 0.715 32.405 31.700 -0.018 0.000 0.949 144 P HA -0.212 nan 4.420 nan 0.000 0.217 144 P C 1.202 178.558 177.300 0.093 0.000 1.151 144 P CA 1.746 64.951 63.100 0.176 0.000 0.849 144 P CB -0.070 31.667 31.700 0.061 0.000 0.787 145 E N -1.416 118.758 120.200 -0.044 0.000 2.077 145 E HA -0.189 4.163 4.350 0.003 0.000 0.193 145 E C 1.735 178.025 176.600 -0.517 0.000 0.989 145 E CA 0.826 57.001 56.400 -0.375 0.000 0.800 145 E CB -1.295 28.166 29.700 -0.398 0.000 0.746 145 E HN 0.227 nan 8.360 nan 0.000 0.452 146 F N 0.670 120.480 119.950 -0.233 0.000 2.087 146 F HA -0.307 4.222 4.527 0.004 0.000 0.299 146 F C 1.690 177.395 175.800 -0.159 0.000 1.100 146 F CA 1.559 59.510 58.000 -0.082 0.000 1.226 146 F CB -0.540 38.476 39.000 0.026 0.000 0.983 146 F HN 0.016 nan 8.300 nan 0.000 0.479 147 Y N 0.657 120.832 120.300 -0.207 0.000 2.242 147 Y HA -0.145 4.407 4.550 0.003 0.000 0.291 147 Y C 2.470 178.222 175.900 -0.246 0.000 1.137 147 Y CA 1.706 59.640 58.100 -0.276 0.000 1.181 147 Y CB -0.880 37.523 38.460 -0.095 0.000 0.989 147 Y HN 0.199 nan 8.280 nan 0.000 0.527 148 E N -0.949 119.183 120.200 -0.114 0.000 2.072 148 E HA -0.197 4.155 4.350 0.003 0.000 0.191 148 E C 1.892 178.450 176.600 -0.070 0.000 0.985 148 E CA 1.303 57.633 56.400 -0.116 0.000 0.801 148 E CB -0.188 29.405 29.700 -0.179 0.000 0.750 148 E HN 0.555 nan 8.360 nan 0.000 0.452 149 H N 0.351 119.334 119.070 -0.144 0.000 2.326 149 H HA 0.030 4.588 4.556 0.003 0.000 0.301 149 H C 2.128 177.397 175.328 -0.098 0.000 1.081 149 H CA 1.267 57.241 56.048 -0.124 0.000 1.334 149 H CB -0.695 28.954 29.762 -0.189 0.000 1.385 149 H HN 0.201 nan 8.280 nan 0.000 0.504 150 A N 1.321 124.068 122.820 -0.121 0.000 1.883 150 A HA -0.235 4.088 4.320 0.003 0.000 0.217 150 A C 2.409 179.976 177.584 -0.029 0.000 1.186 150 A CA 2.101 54.024 52.037 -0.190 0.000 0.624 150 A CB -0.490 18.154 19.000 -0.593 0.000 0.822 150 A HN 0.398 nan 8.150 nan 0.000 0.444 151 K N -0.479 119.914 120.400 -0.012 0.000 2.026 151 K HA -0.080 4.242 4.320 0.003 0.000 0.208 151 K C 2.202 178.877 176.600 0.124 0.000 1.048 151 K CA 1.246 57.586 56.287 0.089 0.000 0.929 151 K CB -0.377 32.161 32.500 0.064 0.000 0.713 151 K HN 0.354 nan 8.250 nan 0.000 0.439 152 A N 1.499 124.370 122.820 0.085 0.000 1.892 152 A HA -0.188 4.134 4.320 0.003 0.000 0.218 152 A C 2.148 179.790 177.584 0.095 0.000 1.188 152 A CA 1.605 53.691 52.037 0.081 0.000 0.631 152 A CB -0.764 18.287 19.000 0.085 0.000 0.822 152 A HN 0.356 nan 8.150 nan 0.000 0.447 153 L N -2.041 119.251 121.223 0.116 0.000 2.042 153 L HA -0.215 4.127 4.340 0.003 0.000 0.210 153 L C 2.591 179.582 176.870 0.202 0.000 1.076 153 L CA 1.589 56.508 54.840 0.133 0.000 0.749 153 L CB -0.443 41.692 42.059 0.126 0.000 0.893 153 L HN 0.795 nan 8.230 nan 0.000 0.432 154 W N 1.060 122.352 121.300 -0.014 0.000 2.465 154 W HA -0.139 4.522 4.660 0.002 0.000 0.268 154 W C 1.945 178.449 176.519 -0.025 0.000 1.242 154 W CA 0.653 57.980 57.345 -0.029 0.000 1.248 154 W CB 0.295 29.727 29.460 -0.048 0.000 1.118 154 W HN 0.228 nan 8.180 nan 0.000 0.587 155 E N 0.100 120.310 120.200 0.016 0.000 2.158 155 E HA -0.119 4.233 4.350 0.003 0.000 0.191 155 E C 0.558 177.101 176.600 -0.094 0.000 0.982 155 E CA 0.639 56.976 56.400 -0.105 0.000 0.823 155 E CB -0.844 28.836 29.700 -0.034 0.000 0.766 155 E HN 0.202 nan 8.360 nan 0.000 0.468 156 D N 2.123 122.509 120.400 -0.023 0.000 2.472 156 D HA -0.100 4.542 4.640 0.003 0.000 0.248 156 D C 0.990 177.267 176.300 -0.038 0.000 1.174 156 D CA 0.291 54.284 54.000 -0.013 0.000 0.883 156 D CB 0.934 41.750 40.800 0.026 0.000 1.149 156 D HN 0.096 nan 8.370 nan 0.000 0.488 157 E N 2.581 122.754 120.200 -0.044 0.000 2.153 157 E HA -0.155 4.197 4.350 0.003 0.000 0.194 157 E C 1.673 178.266 176.600 -0.011 0.000 0.988 157 E CA 1.098 57.469 56.400 -0.048 0.000 0.811 157 E CB -0.106 29.570 29.700 -0.039 0.000 0.746 157 E HN 0.695 nan 8.360 nan 0.000 0.466 158 G N 0.131 108.936 108.800 0.008 0.000 2.484 158 G HA2 -0.135 3.827 3.960 0.003 0.000 0.218 158 G HA3 -0.135 3.827 3.960 0.003 0.000 0.218 158 G C 1.543 176.478 174.900 0.059 0.000 1.130 158 G CA 0.491 45.608 45.100 0.028 0.000 0.784 158 G HN 0.195 nan 8.290 nan 0.000 0.543 159 V N 0.454 120.410 119.914 0.070 0.000 2.407 159 V HA -0.071 4.052 4.120 0.003 0.000 0.245 159 V C 2.831 179.044 176.094 0.197 0.000 1.041 159 V CA 1.460 63.840 62.300 0.134 0.000 1.040 159 V CB -0.362 31.557 31.823 0.160 0.000 0.671 159 V HN 0.289 nan 8.190 nan 0.000 0.455 160 R N 0.264 120.831 120.500 0.111 0.000 2.152 160 R HA -0.074 4.268 4.340 0.003 0.000 0.232 160 R C 2.381 178.800 176.300 0.198 0.000 1.117 160 R CA 1.249 57.424 56.100 0.125 0.000 0.981 160 R CB -0.504 29.721 30.300 -0.125 0.000 0.870 160 R HN 0.532 nan 8.270 nan 0.000 0.451 161 A N 0.496 123.390 122.820 0.122 0.000 1.902 161 A HA -0.223 4.099 4.320 0.003 0.000 0.217 161 A C 2.333 180.002 177.584 0.141 0.000 1.181 161 A CA 1.547 53.647 52.037 0.105 0.000 0.623 161 A CB -0.928 18.112 19.000 0.067 0.000 0.818 161 A HN 0.534 nan 8.150 nan 0.000 0.443 162 C N -1.813 117.596 119.300 0.182 0.000 2.450 162 C HA -0.041 4.421 4.460 0.003 0.000 0.279 162 C C 2.445 177.636 174.990 0.334 0.000 1.335 162 C CA 1.016 60.169 59.018 0.225 0.000 1.749 162 C CB -1.438 26.415 27.740 0.188 0.000 1.963 162 C HN 0.701 nan 8.230 nan 0.000 0.501 163 Y N 2.022 122.468 120.300 0.244 0.000 2.242 163 Y HA -0.061 4.491 4.550 0.002 0.000 0.291 163 Y C 2.243 178.234 175.900 0.152 0.000 1.137 163 Y CA 2.032 60.292 58.100 0.267 0.000 1.181 163 Y CB -0.429 38.250 38.460 0.365 0.000 0.989 163 Y HN 0.312 nan 8.280 nan 0.000 0.527 164 E N 0.569 120.754 120.200 -0.024 0.000 2.268 164 E HA -0.132 4.220 4.350 0.003 0.000 0.195 164 E C 1.384 177.893 176.600 -0.153 0.000 0.995 164 E CA 0.963 57.274 56.400 -0.148 0.000 0.836 164 E CB -0.222 29.478 29.700 0.000 0.000 0.763 164 E HN 0.558 nan 8.360 nan 0.000 0.491 165 R N 0.777 121.236 120.500 -0.068 0.000 2.515 165 R HA 0.108 4.450 4.340 0.003 0.000 0.294 165 R C 1.713 177.890 176.300 -0.204 0.000 1.021 165 R CA 0.190 56.258 56.100 -0.054 0.000 1.081 165 R CB 0.169 30.509 30.300 0.067 0.000 1.263 165 R HN 0.058 nan 8.270 nan 0.000 0.557 166 S N 0.849 116.286 115.700 -0.437 0.000 2.474 166 S HA -0.167 4.305 4.470 0.003 0.000 0.235 166 S C 1.681 175.767 174.600 -0.857 0.000 0.997 166 S CA 1.014 58.609 58.200 -1.009 0.000 0.949 166 S CB -0.275 62.512 63.200 -0.688 0.000 0.766 166 S HN 0.464 nan 8.310 nan 0.000 0.517 167 N N 2.148 120.575 118.700 -0.456 0.000 2.364 167 N HA -0.189 4.553 4.740 0.003 0.000 0.183 167 N C 0.920 176.305 175.510 -0.208 0.000 1.022 167 N CA 1.183 54.053 53.050 -0.301 0.000 0.883 167 N CB -0.513 37.836 38.487 -0.230 0.000 0.965 167 N HN 0.635 nan 8.380 nan 0.000 0.438 168 E N -0.520 119.560 120.200 -0.199 0.000 2.494 168 E HA 0.026 4.378 4.350 0.003 0.000 0.193 168 E C -0.392 176.283 176.600 0.126 0.000 1.074 168 E CA 0.065 56.464 56.400 -0.001 0.000 0.867 168 E CB -0.126 29.628 29.700 0.089 0.000 0.924 168 E HN 0.661 nan 8.360 nan 0.000 0.502 169 Y N -3.012 117.292 120.300 0.006 0.000 2.905 169 Y HA 0.392 4.945 4.550 0.004 0.000 0.322 169 Y C -1.096 174.810 175.900 0.010 0.000 1.455 169 Y CA -1.590 56.518 58.100 0.013 0.000 1.083 169 Y CB 0.635 39.107 38.460 0.019 0.000 1.473 169 Y HN -0.381 nan 8.280 nan 0.000 0.449 170 Q N 1.953 121.914 119.800 0.267 0.000 2.368 170 Q HA 0.494 4.836 4.340 0.003 0.000 0.256 170 Q C -1.687 174.433 176.000 0.201 0.000 0.980 170 Q CA -0.387 55.500 55.803 0.141 0.000 0.887 170 Q CB 1.899 30.703 28.738 0.109 0.000 1.221 170 Q HN 0.700 nan 8.270 nan 0.000 0.458 171 L N 3.899 125.175 121.223 0.088 0.000 2.410 171 L HA 0.490 4.832 4.340 0.003 0.000 0.270 171 L C -0.398 176.511 176.870 0.065 0.000 0.983 171 L CA -0.774 54.140 54.840 0.124 0.000 0.822 171 L CB 1.496 43.628 42.059 0.122 0.000 1.285 171 L HN 0.585 nan 8.230 nan 0.000 0.409 172 I N 0.395 121.013 120.570 0.081 0.000 2.892 172 I HA 0.141 4.313 4.170 0.003 0.000 0.287 172 I C 0.334 176.471 176.117 0.033 0.000 1.205 172 I CA -0.094 61.238 61.300 0.053 0.000 1.409 172 I CB 0.414 38.455 38.000 0.068 0.000 1.367 172 I HN 0.606 nan 8.210 nan 0.000 0.597 173 D N 3.115 123.512 120.400 -0.004 0.000 2.178 173 D HA -0.101 4.542 4.640 0.003 0.000 0.202 173 D C 1.861 178.121 176.300 -0.067 0.000 0.974 173 D CA 1.613 55.593 54.000 -0.032 0.000 0.841 173 D CB -0.031 40.734 40.800 -0.059 0.000 0.953 173 D HN 0.882 nan 8.370 nan 0.000 0.478 174 C N 0.264 119.491 119.300 -0.122 0.000 2.536 174 C HA 0.605 5.067 4.460 0.003 0.000 0.285 174 C C 2.351 177.211 174.990 -0.216 0.000 1.371 174 C CA -0.551 58.280 59.018 -0.313 0.000 1.675 174 C CB -1.143 26.286 27.740 -0.518 0.000 1.689 174 C HN 0.124 nan 8.230 nan 0.000 0.589 175 A N 1.695 124.486 122.820 -0.048 0.000 1.827 175 A HA -0.263 4.059 4.320 0.003 0.000 0.215 175 A C 2.343 179.816 177.584 -0.184 0.000 1.212 175 A CA 2.104 54.110 52.037 -0.052 0.000 0.624 175 A CB -1.216 17.816 19.000 0.052 0.000 0.853 175 A HN 0.661 nan 8.150 nan 0.000 0.450 176 Q N -2.029 117.686 119.800 -0.141 0.000 2.133 176 Q HA -0.286 4.056 4.340 0.003 0.000 0.208 176 Q C 1.912 177.904 176.000 -0.014 0.000 0.991 176 Q CA 2.541 58.268 55.803 -0.127 0.000 0.867 176 Q CB -0.457 28.347 28.738 0.109 0.000 0.911 176 Q HN 0.738 nan 8.270 nan 0.000 0.417 177 Y N -0.185 120.036 120.300 -0.131 0.000 2.070 177 Y HA -0.278 4.274 4.550 0.002 0.000 0.280 177 Y C 1.609 177.488 175.900 -0.035 0.000 1.148 177 Y CA 2.112 60.129 58.100 -0.137 0.000 1.125 177 Y CB -0.399 37.864 38.460 -0.329 0.000 0.975 177 Y HN 0.192 nan 8.280 nan 0.000 0.492 178 F N -0.214 119.758 119.950 0.037 0.000 2.163 178 F HA -0.148 4.382 4.527 0.005 0.000 0.297 178 F C 2.287 177.968 175.800 -0.198 0.000 1.094 178 F CA 0.996 58.954 58.000 -0.071 0.000 1.290 178 F CB -1.264 37.749 39.000 0.023 0.000 1.017 178 F HN 0.074 nan 8.300 nan 0.000 0.483 179 L N -0.360 120.774 121.223 -0.148 0.000 2.131 179 L HA -0.224 4.118 4.340 0.003 0.000 0.210 179 L C 1.856 178.604 176.870 -0.204 0.000 1.092 179 L CA 1.228 55.784 54.840 -0.472 0.000 0.759 179 L CB -0.624 40.578 42.059 -1.429 0.000 0.903 179 L HN 0.024 nan 8.230 nan 0.000 0.435 180 D N 0.535 120.934 120.400 -0.002 0.000 2.350 180 D HA -0.105 4.537 4.640 0.003 0.000 0.216 180 D C 1.084 177.396 176.300 0.019 0.000 0.968 180 D CA 0.962 55.058 54.000 0.160 0.000 0.894 180 D CB 0.092 40.964 40.800 0.121 0.000 0.909 180 D HN 0.484 nan 8.370 nan 0.000 0.520 181 K N 0.102 120.468 120.400 -0.057 0.000 3.202 181 K HA 0.267 4.589 4.320 0.003 0.000 0.206 181 K C 0.859 177.392 176.600 -0.112 0.000 1.142 181 K CA -0.171 56.061 56.287 -0.092 0.000 0.979 181 K CB 0.140 32.552 32.500 -0.148 0.000 0.863 181 K HN -0.043 nan 8.250 nan 0.000 0.479 182 I N 1.118 121.648 120.570 -0.065 0.000 2.286 182 I HA -0.250 3.923 4.170 0.003 0.000 0.248 182 I C 1.241 177.269 176.117 -0.149 0.000 1.115 182 I CA 1.253 62.518 61.300 -0.059 0.000 1.392 182 I CB -0.027 37.988 38.000 0.025 0.000 1.065 182 I HN 0.344 nan 8.210 nan 0.000 0.418 183 D N 0.274 120.601 120.400 -0.122 0.000 2.269 183 D HA -0.083 4.559 4.640 0.003 0.000 0.208 183 D C 2.302 178.487 176.300 -0.193 0.000 0.963 183 D CA 0.965 54.877 54.000 -0.148 0.000 0.864 183 D CB 0.122 40.872 40.800 -0.084 0.000 0.936 183 D HN 0.215 nan 8.370 nan 0.000 0.505 184 V N 1.155 120.946 119.914 -0.205 0.000 2.407 184 V HA -0.126 3.996 4.120 0.003 0.000 0.245 184 V C 2.450 178.244 176.094 -0.499 0.000 1.041 184 V CA 0.885 63.050 62.300 -0.225 0.000 1.040 184 V CB -0.143 31.590 31.823 -0.150 0.000 0.671 184 V HN 0.133 nan 8.190 nan 0.000 0.455 185 I N 0.838 121.013 120.570 -0.659 0.000 2.617 185 I HA -0.168 4.004 4.170 0.003 0.000 0.256 185 I C 2.499 178.149 176.117 -0.777 0.000 1.167 185 I CA 1.218 61.879 61.300 -1.064 0.000 1.469 185 I CB -0.361 37.222 38.000 -0.695 0.000 1.098 185 I HN 0.405 nan 8.210 nan 0.000 0.436 186 K N 0.463 120.432 120.400 -0.718 0.000 2.217 186 K HA -0.061 4.261 4.320 0.003 0.000 0.202 186 K C 0.579 176.889 176.600 -0.484 0.000 1.051 186 K CA 0.390 56.099 56.287 -0.962 0.000 0.952 186 K CB -0.183 31.544 32.500 -1.288 0.000 0.736 186 K HN 0.165 nan 8.250 nan 0.000 0.453 187 Q N 2.611 122.226 119.800 -0.309 0.000 2.304 187 Q HA -0.094 4.248 4.340 0.003 0.000 0.301 187 Q C 0.471 176.445 176.000 -0.044 0.000 1.063 187 Q CA 0.832 56.559 55.803 -0.127 0.000 0.947 187 Q CB 0.557 29.270 28.738 -0.040 0.000 1.201 187 Q HN 0.529 nan 8.270 nan 0.000 0.389 188 D N 0.897 121.278 120.400 -0.032 0.000 2.340 188 D HA -0.102 4.540 4.640 0.003 0.000 0.220 188 D C 0.266 176.574 176.300 0.013 0.000 1.039 188 D CA 0.328 54.325 54.000 -0.005 0.000 0.866 188 D CB 0.209 41.001 40.800 -0.013 0.000 0.913 188 D HN 0.543 nan 8.370 nan 0.000 0.523 189 D N -0.382 120.030 120.400 0.020 0.000 2.395 189 D HA -0.078 4.564 4.640 0.003 0.000 0.213 189 D C 0.348 176.664 176.300 0.027 0.000 1.110 189 D CA -0.773 53.233 54.000 0.009 0.000 0.835 189 D CB -1.056 39.743 40.800 -0.001 0.000 0.965 189 D HN 0.160 nan 8.370 nan 0.000 0.505 190 Y N 1.699 121.956 120.300 -0.073 0.000 2.717 190 Y HA 0.248 4.800 4.550 0.003 0.000 0.330 190 Y C -0.709 175.153 175.900 -0.063 0.000 1.217 190 Y CA -0.363 57.691 58.100 -0.076 0.000 1.506 190 Y CB 0.770 39.168 38.460 -0.104 0.000 1.268 190 Y HN -0.133 nan 8.280 nan 0.000 0.561 191 V N 9.795 129.347 119.914 -0.605 0.000 2.407 191 V HA 0.467 4.589 4.120 0.003 0.000 0.291 191 V C -2.439 173.194 176.094 -0.768 0.000 1.018 191 V CA -2.556 59.374 62.300 -0.616 0.000 0.842 191 V CB 1.259 32.925 31.823 -0.261 0.000 0.996 191 V HN 0.805 nan 8.190 nan 0.000 0.426 192 P HA 0.164 nan 4.420 nan 0.000 0.263 192 P C -0.098 177.128 177.300 -0.124 0.000 1.195 192 P CA 0.330 63.207 63.100 -0.373 0.000 0.762 192 P CB 0.442 32.010 31.700 -0.221 0.000 0.799 193 S N 1.831 117.543 115.700 0.020 0.000 2.626 193 S HA 0.083 4.555 4.470 0.003 0.000 0.257 193 S C 0.894 175.515 174.600 0.034 0.000 1.288 193 S CA -0.101 58.121 58.200 0.038 0.000 0.980 193 S CB 0.426 63.685 63.200 0.098 0.000 0.975 193 S HN 0.303 nan 8.310 nan 0.000 0.577 194 D N 0.084 120.493 120.400 0.015 0.000 2.144 194 D HA -0.046 4.596 4.640 0.003 0.000 0.200 194 D C 1.933 178.236 176.300 0.006 0.000 0.978 194 D CA 1.175 55.171 54.000 -0.007 0.000 0.833 194 D CB -0.396 40.386 40.800 -0.031 0.000 0.961 194 D HN 0.651 nan 8.370 nan 0.000 0.470 195 Q N 0.726 120.547 119.800 0.036 0.000 2.226 195 Q HA -0.119 4.223 4.340 0.003 0.000 0.204 195 Q C 0.919 176.937 176.000 0.029 0.000 0.975 195 Q CA 1.301 57.112 55.803 0.014 0.000 0.866 195 Q CB -0.108 28.673 28.738 0.072 0.000 0.915 195 Q HN 0.158 nan 8.270 nan 0.000 0.440 196 D N -0.621 119.896 120.400 0.194 0.000 2.123 196 D HA -0.083 4.559 4.640 0.003 0.000 0.200 196 D C 1.688 178.129 176.300 0.234 0.000 0.976 196 D CA 0.910 55.129 54.000 0.364 0.000 0.831 196 D CB -0.102 40.931 40.800 0.387 0.000 0.974 196 D HN 0.303 nan 8.370 nan 0.000 0.469 197 L N 0.114 121.397 121.223 0.100 0.000 2.093 197 L HA -0.085 4.257 4.340 0.003 0.000 0.208 197 L C 2.400 179.275 176.870 0.008 0.000 1.085 197 L CA 0.575 55.442 54.840 0.045 0.000 0.755 197 L CB -0.356 41.698 42.059 -0.007 0.000 0.904 197 L HN 0.035 nan 8.230 nan 0.000 0.435 198 L N -0.634 120.567 121.223 -0.036 0.000 2.093 198 L HA -0.143 4.199 4.340 0.003 0.000 0.208 198 L C 2.831 179.630 176.870 -0.119 0.000 1.085 198 L CA 0.868 55.653 54.840 -0.090 0.000 0.755 198 L CB -0.445 41.539 42.059 -0.124 0.000 0.904 198 L HN 0.240 nan 8.230 nan 0.000 0.435 199 R N -0.343 120.066 120.500 -0.152 0.000 2.153 199 R HA 0.004 4.346 4.340 0.003 0.000 0.218 199 R C 0.927 177.207 176.300 -0.034 0.000 1.072 199 R CA 0.223 56.166 56.100 -0.262 0.000 0.990 199 R CB -1.164 28.734 30.300 -0.671 0.000 0.889 199 R HN 0.309 nan 8.270 nan 0.000 0.452 200 C N 3.985 123.403 119.300 0.197 0.000 2.592 200 C HA 0.078 4.540 4.460 0.003 0.000 0.408 200 C C 0.929 175.989 174.990 0.116 0.000 1.436 200 C CA -0.542 58.637 59.018 0.268 0.000 1.595 200 C CB -0.699 27.152 27.740 0.185 0.000 2.487 200 C HN 0.196 nan 8.230 nan 0.000 0.610 201 R N 5.297 125.875 120.500 0.130 0.000 2.198 201 R HA 0.559 4.902 4.340 0.003 0.000 0.339 201 R C -1.398 174.935 176.300 0.053 0.000 1.020 201 R CA -0.094 56.044 56.100 0.064 0.000 0.864 201 R CB 0.919 31.255 30.300 0.059 0.000 1.105 201 R HN 0.687 nan 8.270 nan 0.000 0.463 202 V N 6.522 126.448 119.914 0.020 0.000 2.577 202 V HA 0.291 4.413 4.120 0.003 0.000 0.303 202 V C 0.112 176.205 176.094 -0.002 0.000 1.042 202 V CA -1.026 61.279 62.300 0.009 0.000 0.872 202 V CB 1.966 33.780 31.823 -0.014 0.000 0.998 202 V HN 0.692 nan 8.190 nan 0.000 0.423 203 L N 4.546 125.779 121.223 0.017 0.000 2.453 203 L HA 0.427 4.769 4.340 0.003 0.000 0.272 203 L C 0.363 177.248 176.870 0.025 0.000 1.182 203 L CA 0.794 55.653 54.840 0.031 0.000 0.858 203 L CB 1.049 43.137 42.059 0.048 0.000 1.120 203 L HN 0.751 nan 8.230 nan 0.000 0.474 204 T N 3.438 118.021 114.554 0.048 0.000 2.799 204 T HA 0.468 4.820 4.350 0.003 0.000 0.286 204 T C -0.317 174.495 174.700 0.186 0.000 0.973 204 T CA -0.379 61.768 62.100 0.078 0.000 1.035 204 T CB 0.947 69.867 68.868 0.088 0.000 0.932 204 T HN 0.742 nan 8.240 nan 0.000 0.469 205 S N 1.784 117.650 115.700 0.276 0.000 2.733 205 S HA 0.845 5.318 4.470 0.003 0.000 0.294 205 S C 0.036 174.852 174.600 0.361 0.000 1.149 205 S CA -0.214 58.146 58.200 0.267 0.000 1.034 205 S CB 1.211 64.513 63.200 0.170 0.000 1.015 205 S HN 1.426 nan 8.310 nan 0.000 0.486 206 G N 2.082 111.034 108.800 0.254 0.000 2.373 206 G HA2 0.117 4.079 3.960 0.003 0.000 0.634 206 G HA3 0.117 4.079 3.960 0.003 0.000 0.634 206 G C -1.447 173.445 174.900 -0.012 0.000 1.267 206 G CA -0.626 44.489 45.100 0.025 0.000 1.008 206 G HN 1.048 nan 8.290 nan 0.000 0.497 207 I N 0.050 120.425 120.570 -0.325 0.000 2.436 207 I HA 0.600 4.773 4.170 0.003 0.000 0.289 207 I C -0.932 174.942 176.117 -0.405 0.000 1.010 207 I CA -0.572 60.651 61.300 -0.129 0.000 1.098 207 I CB 1.628 39.627 38.000 -0.002 0.000 1.266 207 I HN 0.309 nan 8.210 nan 0.000 0.434 208 F N 3.830 123.872 119.950 0.154 0.000 2.477 208 F HA 0.395 4.924 4.527 0.004 0.000 0.335 208 F C 0.263 176.121 175.800 0.096 0.000 1.130 208 F CA -0.752 57.314 58.000 0.110 0.000 0.948 208 F CB 1.618 40.656 39.000 0.064 0.000 1.154 208 F HN 0.415 nan 8.300 nan 0.000 0.439 209 E N 1.864 122.169 120.200 0.175 0.000 2.216 209 E HA 0.530 4.882 4.350 0.003 0.000 0.279 209 E C -1.090 175.468 176.600 -0.069 0.000 0.997 209 E CA -0.298 56.068 56.400 -0.056 0.000 0.817 209 E CB 1.184 30.840 29.700 -0.072 0.000 1.096 209 E HN 0.605 nan 8.360 nan 0.000 0.393 210 T N 4.148 118.618 114.554 -0.140 0.000 2.841 210 T HA 0.384 4.737 4.350 0.003 0.000 0.283 210 T C -0.938 173.740 174.700 -0.037 0.000 1.000 210 T CA -0.765 61.310 62.100 -0.042 0.000 0.977 210 T CB 1.171 70.049 68.868 0.017 0.000 0.979 210 T HN 0.371 nan 8.240 nan 0.000 0.446 211 K N 2.450 122.852 120.400 0.004 0.000 2.207 211 K HA 0.784 5.106 4.320 0.003 0.000 0.255 211 K C -0.985 175.793 176.600 0.295 0.000 0.941 211 K CA -0.737 55.564 56.287 0.024 0.000 0.825 211 K CB 1.460 33.884 32.500 -0.127 0.000 1.119 211 K HN 0.589 nan 8.250 nan 0.000 0.430 212 F N -1.281 118.735 119.950 0.111 0.000 2.831 212 F HA 0.475 5.004 4.527 0.003 0.000 0.318 212 F C -1.614 174.323 175.800 0.227 0.000 1.174 212 F CA -1.108 56.972 58.000 0.132 0.000 0.918 212 F CB 1.505 40.556 39.000 0.086 0.000 1.364 212 F HN 0.376 nan 8.300 nan 0.000 0.475 213 Q N 1.193 121.202 119.800 0.348 0.000 2.331 213 Q HA 0.741 5.084 4.340 0.003 0.000 0.272 213 Q C -2.228 173.930 176.000 0.262 0.000 1.062 213 Q CA -0.964 54.980 55.803 0.235 0.000 0.806 213 Q CB 2.954 31.790 28.738 0.162 0.000 1.312 213 Q HN 0.748 nan 8.270 nan 0.000 0.431 214 V N 4.035 124.096 119.914 0.246 0.000 2.419 214 V HA 0.241 4.363 4.120 0.003 0.000 0.287 214 V C -0.863 175.313 176.094 0.136 0.000 1.017 214 V CA -0.620 61.767 62.300 0.144 0.000 0.844 214 V CB 1.575 33.417 31.823 0.032 0.000 1.011 214 V HN 0.988 nan 8.190 nan 0.000 0.429 215 D N 3.849 124.310 120.400 0.101 0.000 2.723 215 D HA -0.192 4.451 4.640 0.003 0.000 0.236 215 D C 0.916 177.253 176.300 0.062 0.000 1.138 215 D CA 1.233 55.276 54.000 0.073 0.000 0.676 215 D CB -0.680 40.155 40.800 0.058 0.000 1.069 215 D HN 0.985 nan 8.370 nan 0.000 0.430 216 K N -3.316 117.126 120.400 0.070 0.000 3.407 216 K HA -0.236 4.086 4.320 0.003 0.000 0.312 216 K C 0.028 176.645 176.600 0.029 0.000 1.302 216 K CA 1.058 57.374 56.287 0.048 0.000 0.931 216 K CB -1.317 31.199 32.500 0.027 0.000 1.257 216 K HN 0.268 nan 8.250 nan 0.000 0.454 217 V N 2.017 121.966 119.914 0.057 0.000 2.509 217 V HA 0.210 4.332 4.120 0.003 0.000 0.284 217 V C 0.543 176.620 176.094 -0.029 0.000 1.047 217 V CA -0.806 61.495 62.300 0.001 0.000 0.952 217 V CB 1.476 33.329 31.823 0.050 0.000 0.988 217 V HN 0.136 nan 8.190 nan 0.000 0.469 218 N N 2.943 121.519 118.700 -0.206 0.000 2.487 218 N HA 0.624 5.366 4.740 0.003 0.000 0.292 218 N C -1.078 174.122 175.510 -0.516 0.000 1.108 218 N CA -0.179 52.748 53.050 -0.206 0.000 0.956 218 N CB 1.663 40.069 38.487 -0.136 0.000 1.176 218 N HN 0.462 nan 8.380 nan 0.000 0.484 219 F N -0.019 119.764 119.950 -0.279 0.000 2.556 219 F HA 0.320 4.849 4.527 0.004 0.000 0.314 219 F C 0.262 176.014 175.800 -0.080 0.000 1.106 219 F CA -0.597 57.183 58.000 -0.366 0.000 0.911 219 F CB 1.698 40.034 39.000 -1.107 0.000 1.190 219 F HN 0.296 nan 8.300 nan 0.000 0.448 220 H N 3.799 122.823 119.070 -0.076 0.000 2.887 220 H HA 0.383 4.941 4.556 0.003 0.000 0.300 220 H C -0.871 174.282 175.328 -0.293 0.000 1.038 220 H CA -0.663 55.273 56.048 -0.188 0.000 1.352 220 H CB 1.924 31.586 29.762 -0.166 0.000 1.473 220 H HN 0.517 nan 8.280 nan 0.000 0.503 221 M N 3.552 123.048 119.600 -0.173 0.000 2.264 221 M HA 0.334 4.817 4.480 0.003 0.000 0.352 221 M C -1.481 174.567 176.300 -0.421 0.000 1.173 221 M CA -0.658 54.572 55.300 -0.117 0.000 1.075 221 M CB 0.720 33.407 32.600 0.144 0.000 1.621 221 M HN 0.356 nan 8.290 nan 0.000 0.457 222 F N 2.440 122.467 119.950 0.129 0.000 2.449 222 F HA 0.352 4.881 4.527 0.003 0.000 0.342 222 F C -0.255 175.593 175.800 0.080 0.000 1.127 222 F CA -0.876 57.186 58.000 0.104 0.000 0.975 222 F CB 1.138 40.190 39.000 0.086 0.000 1.146 222 F HN 0.435 nan 8.300 nan 0.000 0.444 223 D N 2.998 123.560 120.400 0.269 0.000 2.168 223 D HA 0.631 5.273 4.640 0.003 0.000 0.246 223 D C -1.063 175.408 176.300 0.285 0.000 1.050 223 D CA -0.246 53.884 54.000 0.217 0.000 0.857 223 D CB 1.631 42.540 40.800 0.181 0.000 1.169 223 D HN 0.323 nan 8.370 nan 0.000 0.453 224 V N 0.266 120.300 119.914 0.200 0.000 3.102 224 V HA 0.911 5.033 4.120 0.003 0.000 0.312 224 V C 0.529 176.806 176.094 0.304 0.000 1.135 224 V CA -1.105 61.352 62.300 0.261 0.000 1.022 224 V CB 1.365 33.290 31.823 0.170 0.000 1.056 224 V HN 0.555 nan 8.190 nan 0.000 0.436 225 G N 0.190 109.217 108.800 0.379 0.000 2.380 225 G HA2 0.478 4.440 3.960 0.003 0.000 0.262 225 G HA3 0.478 4.440 3.960 0.003 0.000 0.262 225 G C 0.768 175.938 174.900 0.449 0.000 1.243 225 G CA 0.097 45.393 45.100 0.327 0.000 0.865 225 G HN 1.544 nan 8.290 nan 0.000 0.513 226 G N 1.045 110.046 108.800 0.335 0.000 2.986 226 G HA2 0.101 4.064 3.960 0.003 0.000 0.213 226 G HA3 0.101 4.064 3.960 0.003 0.000 0.213 226 G C 0.725 175.768 174.900 0.237 0.000 1.156 226 G CA -0.167 45.175 45.100 0.403 0.000 0.763 226 G HN 0.604 nan 8.290 nan 0.000 0.547 227 Q N -0.124 119.767 119.800 0.152 0.000 2.354 227 Q HA 0.293 4.636 4.340 0.003 0.000 0.244 227 Q C 1.106 177.117 176.000 0.018 0.000 0.969 227 Q CA -0.526 55.327 55.803 0.083 0.000 0.885 227 Q CB 1.226 30.008 28.738 0.073 0.000 1.241 227 Q HN 0.166 nan 8.270 nan 0.000 0.461 228 R N 1.129 121.628 120.500 -0.001 0.000 2.113 228 R HA -0.217 4.125 4.340 0.003 0.000 0.244 228 R C 1.228 177.481 176.300 -0.080 0.000 1.142 228 R CA 2.039 58.108 56.100 -0.052 0.000 0.953 228 R CB -0.157 30.132 30.300 -0.020 0.000 0.860 228 R HN 0.663 nan 8.270 nan 0.000 0.438 229 D N 0.075 120.454 120.400 -0.036 0.000 2.265 229 D HA -0.126 4.517 4.640 0.003 0.000 0.208 229 D C 1.609 177.880 176.300 -0.049 0.000 0.977 229 D CA 0.972 54.952 54.000 -0.034 0.000 0.871 229 D CB 0.033 40.831 40.800 -0.003 0.000 0.925 229 D HN 0.213 nan 8.370 nan 0.000 0.485 230 E N -0.106 120.067 120.200 -0.046 0.000 2.318 230 E HA 0.058 4.410 4.350 0.003 0.000 0.193 230 E C 1.866 178.363 176.600 -0.172 0.000 0.998 230 E CA 0.101 56.492 56.400 -0.016 0.000 0.859 230 E CB 0.052 29.814 29.700 0.103 0.000 0.812 230 E HN 0.326 nan 8.360 nan 0.000 0.492 231 R N 1.151 121.388 120.500 -0.437 0.000 2.241 231 R HA -0.098 4.244 4.340 0.003 0.000 0.224 231 R C 2.279 178.155 176.300 -0.707 0.000 1.101 231 R CA 1.076 56.510 56.100 -1.111 0.000 0.995 231 R CB -0.322 29.335 30.300 -1.071 0.000 0.870 231 R HN 0.149 nan 8.270 nan 0.000 0.463 232 R N 0.867 121.174 120.500 -0.322 0.000 2.280 232 R HA -0.058 4.284 4.340 0.003 0.000 0.207 232 R C 1.052 177.282 176.300 -0.117 0.000 1.043 232 R CA 1.136 57.127 56.100 -0.181 0.000 1.006 232 R CB -0.044 30.187 30.300 -0.114 0.000 0.885 232 R HN 0.135 nan 8.270 nan 0.000 0.467 233 K N -0.306 120.062 120.400 -0.052 0.000 2.323 233 K HA 0.021 4.343 4.320 0.003 0.000 0.197 233 K C 1.238 177.910 176.600 0.121 0.000 1.043 233 K CA 0.322 56.630 56.287 0.035 0.000 0.997 233 K CB 0.047 32.599 32.500 0.087 0.000 0.807 233 K HN 0.103 nan 8.250 nan 0.000 0.497 234 W N 1.576 122.814 121.300 -0.103 0.000 2.305 234 W HA -0.206 4.456 4.660 0.003 0.000 0.308 234 W C 1.941 178.167 176.519 -0.488 0.000 1.226 234 W CA 0.220 57.506 57.345 -0.099 0.000 1.253 234 W CB -1.163 28.351 29.460 0.090 0.000 1.146 234 W HN 0.056 nan 8.180 nan 0.000 0.507 235 I N 1.049 121.275 120.570 -0.572 0.000 2.229 235 I HA -0.349 3.823 4.170 0.003 0.000 0.250 235 I C 2.028 177.818 176.117 -0.544 0.000 1.096 235 I CA 1.924 62.630 61.300 -0.990 0.000 1.358 235 I CB -0.646 36.997 38.000 -0.596 0.000 1.047 235 I HN 0.104 nan 8.210 nan 0.000 0.422 236 Q N -1.200 118.429 119.800 -0.285 0.000 2.557 236 Q HA -0.068 4.274 4.340 0.003 0.000 0.217 236 Q C 1.476 177.375 176.000 -0.169 0.000 0.978 236 Q CA 0.672 56.360 55.803 -0.193 0.000 0.950 236 Q CB -0.152 28.502 28.738 -0.139 0.000 0.991 236 Q HN 0.564 nan 8.270 nan 0.000 0.533 237 C N -1.689 117.542 119.300 -0.114 0.000 3.724 237 C HA 0.195 4.657 4.460 0.003 0.000 0.327 237 C C 1.390 176.455 174.990 0.125 0.000 1.490 237 C CA -0.592 58.353 59.018 -0.121 0.000 1.825 237 C CB -0.222 27.386 27.740 -0.220 0.000 2.613 237 C HN 0.449 nan 8.230 nan 0.000 0.692 238 F N 2.350 122.244 119.950 -0.093 0.000 2.171 238 F HA -0.002 4.527 4.527 0.004 0.000 0.300 238 F C 1.271 177.043 175.800 -0.048 0.000 1.090 238 F CA 0.981 58.958 58.000 -0.037 0.000 1.293 238 F CB -0.954 38.038 39.000 -0.012 0.000 1.013 238 F HN 0.253 nan 8.300 nan 0.000 0.486 239 N N 0.419 119.184 118.700 0.109 0.000 2.488 239 N HA 0.081 4.823 4.740 0.003 0.000 0.274 239 N C -0.181 175.350 175.510 0.034 0.000 1.111 239 N CA 0.361 53.434 53.050 0.039 0.000 0.974 239 N CB 0.272 38.748 38.487 -0.018 0.000 1.089 239 N HN 0.104 nan 8.380 nan 0.000 0.465 240 D N -0.050 120.377 120.400 0.044 0.000 2.981 240 D HA -0.184 4.458 4.640 0.003 0.000 0.203 240 D C -0.482 175.818 176.300 0.001 0.000 1.049 240 D CA 0.392 54.428 54.000 0.059 0.000 1.003 240 D CB -1.308 39.587 40.800 0.158 0.000 1.085 240 D HN 0.325 nan 8.370 nan 0.000 0.432 241 V N 1.229 121.144 119.914 0.000 0.000 2.614 241 V HA 0.150 4.273 4.120 0.003 0.000 0.291 241 V C 1.579 177.645 176.094 -0.046 0.000 1.049 241 V CA 1.145 63.445 62.300 0.000 0.000 1.038 241 V CB 1.624 33.457 31.823 0.017 0.000 0.980 241 V HN 0.177 nan 8.190 nan 0.000 0.481 242 T N 5.630 120.146 114.554 -0.063 0.000 2.852 242 T HA 0.379 4.731 4.350 0.003 0.000 0.256 242 T C 0.371 175.075 174.700 0.006 0.000 1.038 242 T CA 1.054 63.084 62.100 -0.118 0.000 1.141 242 T CB 0.121 68.908 68.868 -0.136 0.000 0.869 242 T HN 1.106 nan 8.240 nan 0.000 0.439 243 A N 0.311 123.164 122.820 0.056 0.000 2.605 243 A HA 0.616 4.938 4.320 0.003 0.000 0.294 243 A C -1.699 175.936 177.584 0.084 0.000 1.062 243 A CA -0.816 51.274 52.037 0.088 0.000 0.682 243 A CB 1.034 20.096 19.000 0.103 0.000 1.278 243 A HN 0.113 nan 8.150 nan 0.000 0.410 244 I N 1.383 122.008 120.570 0.091 0.000 2.385 244 I HA 0.402 4.574 4.170 0.003 0.000 0.294 244 I C -0.245 175.900 176.117 0.047 0.000 0.988 244 I CA -0.590 60.754 61.300 0.075 0.000 1.265 244 I CB 0.983 39.047 38.000 0.107 0.000 1.388 244 I HN 0.479 nan 8.210 nan 0.000 0.480 245 I N 6.457 127.007 120.570 -0.033 0.000 2.428 245 I HA 0.217 4.389 4.170 0.003 0.000 0.279 245 I C -0.617 175.413 176.117 -0.143 0.000 1.040 245 I CA -0.500 60.668 61.300 -0.221 0.000 1.171 245 I CB 0.917 38.683 38.000 -0.389 0.000 1.312 245 I HN 0.319 nan 8.210 nan 0.000 0.470 246 F N 7.501 127.340 119.950 -0.185 0.000 2.411 246 F HA 0.492 5.020 4.527 0.002 0.000 0.350 246 F C -0.172 175.542 175.800 -0.144 0.000 1.114 246 F CA -0.337 57.606 58.000 -0.095 0.000 1.135 246 F CB 0.923 39.957 39.000 0.056 0.000 1.120 246 F HN 0.026 nan 8.300 nan 0.000 0.495 247 V N 6.612 126.207 119.914 -0.531 0.000 2.483 247 V HA 0.596 4.718 4.120 0.003 0.000 0.295 247 V C -0.612 175.272 176.094 -0.350 0.000 1.035 247 V CA -0.802 61.322 62.300 -0.294 0.000 0.896 247 V CB 1.473 33.191 31.823 -0.174 0.000 0.986 247 V HN 0.549 nan 8.190 nan 0.000 0.447 248 V N 2.793 122.608 119.914 -0.164 0.000 2.638 248 V HA 0.653 4.775 4.120 0.003 0.000 0.306 248 V C 0.248 176.316 176.094 -0.044 0.000 1.052 248 V CA -0.767 61.468 62.300 -0.109 0.000 0.885 248 V CB 1.993 33.696 31.823 -0.200 0.000 0.999 248 V HN 0.985 nan 8.190 nan 0.000 0.424 249 A N 2.777 125.595 122.820 -0.003 0.000 2.671 249 A HA 0.412 4.734 4.320 0.003 0.000 0.306 249 A C 1.347 178.946 177.584 0.025 0.000 1.473 249 A CA -0.015 52.024 52.037 0.003 0.000 1.155 249 A CB -0.082 18.918 19.000 0.000 0.000 1.123 249 A HN 0.879 nan 8.150 nan 0.000 0.545 250 S N 1.387 117.100 115.700 0.022 0.000 2.400 250 S HA -0.193 4.279 4.470 0.003 0.000 0.232 250 S C 2.317 176.961 174.600 0.073 0.000 1.025 250 S CA 1.939 60.168 58.200 0.048 0.000 0.993 250 S CB -0.181 63.046 63.200 0.045 0.000 0.808 250 S HN 1.060 nan 8.310 nan 0.000 0.478 251 S N 1.194 116.912 115.700 0.031 0.000 2.453 251 S HA 0.051 4.523 4.470 0.003 0.000 0.231 251 S C 1.322 175.846 174.600 -0.126 0.000 1.005 251 S CA 0.515 58.713 58.200 -0.003 0.000 0.949 251 S CB -0.312 62.858 63.200 -0.049 0.000 0.774 251 S HN 0.292 nan 8.310 nan 0.000 0.510 252 S N 2.108 117.758 115.700 -0.084 0.000 2.942 252 S HA 0.159 4.631 4.470 0.003 0.000 0.244 252 S C 0.844 175.367 174.600 -0.129 0.000 1.011 252 S CA -0.241 57.874 58.200 -0.142 0.000 1.102 252 S CB -0.881 62.286 63.200 -0.054 0.000 0.812 252 S HN 0.835 nan 8.310 nan 0.000 0.486 253 Y N 1.496 121.722 120.300 -0.124 0.000 2.509 253 Y HA 0.058 4.610 4.550 0.003 0.000 0.293 253 Y C 1.255 176.910 175.900 -0.408 0.000 1.133 253 Y CA 0.855 58.897 58.100 -0.097 0.000 1.283 253 Y CB -0.744 37.642 38.460 -0.122 0.000 1.001 253 Y HN 0.326 nan 8.280 nan 0.000 0.555 254 N N 0.449 118.540 118.700 -1.015 0.000 2.251 254 N HA 0.176 4.918 4.740 0.003 0.000 0.217 254 N C -0.625 174.593 175.510 -0.488 0.000 1.124 254 N CA -0.005 52.295 53.050 -1.250 0.000 0.843 254 N CB -0.164 37.664 38.487 -1.098 0.000 1.024 254 N HN 0.415 nan 8.380 nan 0.000 0.501 255 M N 0.222 119.651 119.600 -0.284 0.000 2.591 255 M HA 0.465 4.947 4.480 0.003 0.000 0.306 255 M C -0.477 175.814 176.300 -0.015 0.000 1.190 255 M CA -1.282 53.943 55.300 -0.126 0.000 0.889 255 M CB 3.043 35.556 32.600 -0.146 0.000 1.728 255 M HN -0.067 nan 8.290 nan 0.000 0.458 256 V N 0.014 119.935 119.914 0.012 0.000 2.975 256 V HA 0.715 4.838 4.120 0.003 0.000 0.318 256 V C -0.133 175.985 176.094 0.041 0.000 1.077 256 V CA -1.044 61.283 62.300 0.045 0.000 1.000 256 V CB 1.469 33.325 31.823 0.054 0.000 1.066 256 V HN 0.891 nan 8.190 nan 0.000 0.452 257 I N 0.062 120.665 120.570 0.056 0.000 2.823 257 I HA 0.460 4.632 4.170 0.003 0.000 0.290 257 I C 1.460 177.607 176.117 0.050 0.000 1.091 257 I CA -0.476 60.858 61.300 0.056 0.000 1.365 257 I CB 0.628 38.669 38.000 0.068 0.000 1.427 257 I HN 0.660 nan 8.210 nan 0.000 0.583 258 R N 1.934 122.463 120.500 0.049 0.000 2.081 258 R HA -0.128 4.214 4.340 0.003 0.000 0.235 258 R C 1.809 178.136 176.300 0.045 0.000 1.131 258 R CA 1.922 58.051 56.100 0.048 0.000 0.960 258 R CB -0.375 29.954 30.300 0.048 0.000 0.856 258 R HN 0.739 nan 8.270 nan 0.000 0.436 259 E N 0.355 120.582 120.200 0.045 0.000 2.233 259 E HA -0.215 4.137 4.350 0.003 0.000 0.199 259 E C 0.671 177.293 176.600 0.036 0.000 1.004 259 E CA 1.808 58.231 56.400 0.039 0.000 0.819 259 E CB -0.000 29.723 29.700 0.039 0.000 0.738 259 E HN 0.579 nan 8.360 nan 0.000 0.478 260 D N -3.645 116.779 120.400 0.039 0.000 2.430 260 D HA 0.028 4.670 4.640 0.003 0.000 0.289 260 D C -0.104 176.219 176.300 0.038 0.000 1.215 260 D CA -0.256 53.765 54.000 0.036 0.000 0.838 260 D CB -0.276 40.545 40.800 0.034 0.000 1.290 260 D HN -0.108 nan 8.370 nan 0.000 0.521 261 N N 0.411 119.137 118.700 0.044 0.000 2.725 261 N HA -0.202 4.540 4.740 0.003 0.000 0.249 261 N C 0.228 175.766 175.510 0.046 0.000 1.103 261 N CA 1.351 54.429 53.050 0.047 0.000 0.707 261 N CB -0.796 37.720 38.487 0.048 0.000 1.043 261 N HN 0.620 nan 8.380 nan 0.000 0.553 262 Q N -2.396 117.432 119.800 0.046 0.000 2.485 262 Q HA 0.136 4.478 4.340 0.003 0.000 0.228 262 Q C -0.315 175.715 176.000 0.050 0.000 0.763 262 Q CA 0.183 56.013 55.803 0.044 0.000 0.959 262 Q CB 0.359 29.118 28.738 0.036 0.000 1.314 262 Q HN 0.149 nan 8.270 nan 0.000 0.508 263 T N 2.630 117.217 114.554 0.054 0.000 2.817 263 T HA 0.036 4.388 4.350 0.003 0.000 0.295 263 T C -0.069 174.679 174.700 0.081 0.000 0.958 263 T CA -0.069 62.070 62.100 0.064 0.000 1.157 263 T CB 0.161 69.070 68.868 0.069 0.000 0.898 263 T HN 0.132 nan 8.240 nan 0.000 0.536 264 N N 3.060 121.815 118.700 0.091 0.000 2.454 264 N HA 0.004 4.746 4.740 0.003 0.000 0.260 264 N C 1.352 176.957 175.510 0.158 0.000 1.218 264 N CA 0.011 53.137 53.050 0.126 0.000 0.904 264 N CB 0.547 39.113 38.487 0.132 0.000 1.065 264 N HN 0.526 nan 8.380 nan 0.000 0.462 265 R N 2.238 122.821 120.500 0.138 0.000 2.091 265 R HA -0.166 4.176 4.340 0.003 0.000 0.238 265 R C 1.773 178.188 176.300 0.192 0.000 1.136 265 R CA 1.081 57.261 56.100 0.134 0.000 0.959 265 R CB -0.190 30.156 30.300 0.076 0.000 0.856 265 R HN 0.515 nan 8.270 nan 0.000 0.437 266 L N 1.026 122.397 121.223 0.247 0.000 2.027 266 L HA -0.171 4.171 4.340 0.003 0.000 0.206 266 L C 2.374 179.426 176.870 0.304 0.000 1.074 266 L CA 1.778 56.776 54.840 0.263 0.000 0.745 266 L CB -0.532 41.639 42.059 0.186 0.000 0.898 266 L HN 0.034 nan 8.230 nan 0.000 0.433 267 Q N 0.056 120.104 119.800 0.412 0.000 2.061 267 Q HA -0.293 4.049 4.340 0.003 0.000 0.204 267 Q C 2.193 178.321 176.000 0.214 0.000 0.984 267 Q CA 2.225 58.209 55.803 0.301 0.000 0.846 267 Q CB -0.338 28.531 28.738 0.220 0.000 0.902 267 Q HN 0.612 nan 8.270 nan 0.000 0.421 268 E N -0.614 119.709 120.200 0.205 0.000 2.118 268 E HA -0.184 4.168 4.350 0.003 0.000 0.195 268 E C 1.638 178.402 176.600 0.274 0.000 0.992 268 E CA 1.568 58.088 56.400 0.201 0.000 0.804 268 E CB -0.483 29.319 29.700 0.171 0.000 0.741 268 E HN 0.426 nan 8.360 nan 0.000 0.458 269 A N 0.365 123.375 122.820 0.316 0.000 1.898 269 A HA -0.096 4.226 4.320 0.003 0.000 0.216 269 A C 2.252 180.169 177.584 0.555 0.000 1.181 269 A CA 1.351 53.675 52.037 0.478 0.000 0.620 269 A CB -0.709 18.584 19.000 0.488 0.000 0.819 269 A HN 0.333 nan 8.150 nan 0.000 0.442 270 L N -0.078 121.310 121.223 0.274 0.000 1.989 270 L HA -0.246 4.096 4.340 0.003 0.000 0.211 270 L C 2.362 179.352 176.870 0.199 0.000 1.071 270 L CA 1.519 56.383 54.840 0.040 0.000 0.749 270 L CB -0.736 41.223 42.059 -0.167 0.000 0.890 270 L HN 0.347 nan 8.230 nan 0.000 0.431 271 N N -0.011 118.802 118.700 0.189 0.000 2.104 271 N HA -0.197 4.545 4.740 0.003 0.000 0.190 271 N C 1.711 177.355 175.510 0.223 0.000 1.024 271 N CA 1.160 54.313 53.050 0.172 0.000 0.853 271 N CB -0.472 38.102 38.487 0.146 0.000 1.008 271 N HN 0.158 nan 8.380 nan 0.000 0.424 272 L N -0.024 121.396 121.223 0.328 0.000 2.093 272 L HA 0.031 4.373 4.340 0.003 0.000 0.208 272 L C 1.939 179.061 176.870 0.420 0.000 1.085 272 L CA 1.204 56.299 54.840 0.425 0.000 0.755 272 L CB -0.819 41.582 42.059 0.570 0.000 0.904 272 L HN 0.024 nan 8.230 nan 0.000 0.435 273 F N 0.677 120.718 119.950 0.151 0.000 2.113 273 F HA -0.189 4.342 4.527 0.005 0.000 0.297 273 F C 2.545 178.326 175.800 -0.033 0.000 1.103 273 F CA 2.145 59.972 58.000 -0.288 0.000 1.248 273 F CB -0.445 38.451 39.000 -0.174 0.000 0.999 273 F HN 0.109 nan 8.300 nan 0.000 0.475 274 K N -0.105 120.291 120.400 -0.007 0.000 2.074 274 K HA -0.184 4.138 4.320 0.003 0.000 0.209 274 K C 2.207 178.807 176.600 -0.001 0.000 1.048 274 K CA 1.843 58.107 56.287 -0.039 0.000 0.926 274 K CB -0.328 32.203 32.500 0.051 0.000 0.713 274 K HN 0.280 nan 8.250 nan 0.000 0.444 275 S N 0.771 116.514 115.700 0.070 0.000 2.382 275 S HA -0.104 4.368 4.470 0.003 0.000 0.228 275 S C 1.820 176.484 174.600 0.106 0.000 1.027 275 S CA 1.006 59.269 58.200 0.104 0.000 0.991 275 S CB -0.120 63.183 63.200 0.172 0.000 0.823 275 S HN 0.252 nan 8.310 nan 0.000 0.469 276 I N 0.373 121.004 120.570 0.101 0.000 2.277 276 I HA -0.097 4.075 4.170 0.003 0.000 0.243 276 I C 2.118 178.211 176.117 -0.039 0.000 1.094 276 I CA 0.892 62.242 61.300 0.083 0.000 1.393 276 I CB -1.188 36.894 38.000 0.137 0.000 1.078 276 I HN 0.550 nan 8.210 nan 0.000 0.417 277 W N 2.724 123.786 121.300 -0.396 0.000 2.355 277 W HA -0.202 4.461 4.660 0.006 0.000 0.309 277 W C 1.160 177.588 176.519 -0.151 0.000 1.206 277 W CA 1.205 58.300 57.345 -0.416 0.000 1.284 277 W CB -0.136 28.859 29.460 -0.775 0.000 1.145 277 W HN 0.190 nan 8.180 nan 0.000 0.502 278 N N 1.422 120.021 118.700 -0.168 0.000 2.346 278 N HA -0.049 4.693 4.740 0.003 0.000 0.225 278 N C -0.151 175.264 175.510 -0.158 0.000 1.144 278 N CA 0.132 53.063 53.050 -0.199 0.000 0.837 278 N CB -0.547 37.894 38.487 -0.076 0.000 1.069 278 N HN 0.127 nan 8.380 nan 0.000 0.487 279 N N 1.815 120.435 118.700 -0.134 0.000 2.518 279 N HA 0.004 4.746 4.740 0.003 0.000 0.266 279 N C 1.305 176.714 175.510 -0.168 0.000 1.196 279 N CA -0.095 52.910 53.050 -0.076 0.000 0.947 279 N CB 1.152 39.665 38.487 0.044 0.000 1.098 279 N HN 0.281 nan 8.380 nan 0.000 0.450 280 R N 2.328 122.666 120.500 -0.269 0.000 2.235 280 R HA 0.018 4.360 4.340 0.003 0.000 0.213 280 R C 0.634 176.714 176.300 -0.368 0.000 1.059 280 R CA 0.830 56.673 56.100 -0.428 0.000 0.997 280 R CB 0.053 29.951 30.300 -0.670 0.000 0.884 280 R HN 0.594 nan 8.270 nan 0.000 0.462 281 W N 0.689 121.989 121.300 -0.000 0.000 3.132 281 W HA 0.347 5.009 4.660 0.003 0.000 0.364 281 W C 0.334 176.808 176.519 -0.076 0.000 1.129 281 W CA -0.354 57.003 57.345 0.021 0.000 1.815 281 W CB 0.409 29.980 29.460 0.185 0.000 1.099 281 W HN 0.033 nan 8.180 nan 0.000 0.605 282 L N 0.509 121.728 121.223 -0.006 0.000 3.289 282 L HA 0.239 4.581 4.340 0.003 0.000 0.291 282 L C 1.935 178.636 176.870 -0.282 0.000 1.279 282 L CA -0.319 54.438 54.840 -0.139 0.000 1.025 282 L CB 0.125 42.065 42.059 -0.200 0.000 1.413 282 L HN -0.308 nan 8.230 nan 0.000 0.593 283 R N -0.092 120.194 120.500 -0.356 0.000 2.105 283 R HA -0.074 4.268 4.340 0.003 0.000 0.239 283 R C 1.724 177.522 176.300 -0.838 0.000 1.135 283 R CA 1.464 57.173 56.100 -0.651 0.000 0.967 283 R CB -0.723 29.331 30.300 -0.410 0.000 0.861 283 R HN 0.217 nan 8.270 nan 0.000 0.442 284 T N 1.274 115.588 114.554 -0.401 0.000 2.978 284 T HA 0.119 4.471 4.350 0.003 0.000 0.262 284 T C 0.937 175.586 174.700 -0.085 0.000 1.063 284 T CA 0.166 62.130 62.100 -0.225 0.000 1.140 284 T CB 0.105 68.915 68.868 -0.096 0.000 0.886 284 T HN -0.049 nan 8.240 nan 0.000 0.470 285 I N 2.682 123.222 120.570 -0.050 0.000 2.533 285 I HA 0.216 4.388 4.170 0.003 0.000 0.284 285 I C 0.526 176.772 176.117 0.215 0.000 1.109 285 I CA -0.083 61.260 61.300 0.072 0.000 1.412 285 I CB 0.127 38.134 38.000 0.011 0.000 1.396 285 I HN 0.009 nan 8.210 nan 0.000 0.543 286 S N 5.252 121.103 115.700 0.251 0.000 2.586 286 S HA 0.516 4.988 4.470 0.003 0.000 0.274 286 S C 0.028 174.822 174.600 0.322 0.000 1.281 286 S CA -0.608 57.797 58.200 0.341 0.000 1.035 286 S CB 1.899 65.387 63.200 0.479 0.000 0.962 286 S HN 0.371 nan 8.310 nan 0.000 0.512 287 V N 3.599 123.728 119.914 0.358 0.000 2.398 287 V HA 0.407 4.529 4.120 0.003 0.000 0.286 287 V C -0.299 175.980 176.094 0.309 0.000 1.026 287 V CA -0.543 61.939 62.300 0.305 0.000 0.868 287 V CB 1.200 33.230 31.823 0.347 0.000 0.982 287 V HN 0.728 nan 8.190 nan 0.000 0.443 288 I N 5.748 126.451 120.570 0.221 0.000 2.287 288 I HA 0.253 4.425 4.170 0.003 0.000 0.290 288 I C -0.365 175.785 176.117 0.054 0.000 1.069 288 I CA -0.447 60.965 61.300 0.187 0.000 1.237 288 I CB 1.156 39.183 38.000 0.045 0.000 1.418 288 I HN 0.405 nan 8.210 nan 0.000 0.481 289 L N 8.056 129.362 121.223 0.138 0.000 2.283 289 L HA 0.374 4.716 4.340 0.003 0.000 0.287 289 L C -0.854 176.139 176.870 0.204 0.000 1.073 289 L CA 0.281 55.139 54.840 0.030 0.000 0.822 289 L CB -0.118 41.824 42.059 -0.196 0.000 1.186 289 L HN 0.210 nan 8.230 nan 0.000 0.436 290 F N 6.311 126.220 119.950 -0.068 0.000 2.375 290 F HA 0.306 4.837 4.527 0.006 0.000 0.362 290 F C 0.134 175.838 175.800 -0.161 0.000 1.129 290 F CA -1.024 56.925 58.000 -0.085 0.000 1.154 290 F CB 0.600 39.559 39.000 -0.067 0.000 1.205 290 F HN 0.282 nan 8.300 nan 0.000 0.513 291 L N 4.430 125.645 121.223 -0.013 0.000 2.375 291 L HA 0.184 4.526 4.340 0.003 0.000 0.276 291 L C 0.514 177.384 176.870 0.001 0.000 1.162 291 L CA -0.284 54.511 54.840 -0.074 0.000 0.991 291 L CB -0.481 41.518 42.059 -0.099 0.000 1.315 291 L HN 0.442 nan 8.230 nan 0.000 0.431 292 N N 2.682 121.379 118.700 -0.005 0.000 2.408 292 N HA 0.163 4.905 4.740 0.003 0.000 0.260 292 N C -0.073 175.429 175.510 -0.013 0.000 1.242 292 N CA -0.235 52.808 53.050 -0.012 0.000 0.959 292 N CB 0.541 39.026 38.487 -0.003 0.000 1.201 292 N HN 0.327 nan 8.380 nan 0.000 0.511 293 K N 0.000 120.384 120.400 -0.028 0.000 3.162 293 K HA -0.187 4.135 4.320 0.003 0.000 0.268 293 K C 0.126 176.716 176.600 -0.017 0.000 1.062 293 K CA 0.144 56.413 56.287 -0.029 0.000 0.769 293 K CB -0.865 31.617 32.500 -0.031 0.000 1.274 293 K HN 0.558 nan 8.250 nan 0.000 0.478 294 Q N 0.660 120.450 119.800 -0.016 0.000 2.224 294 Q HA -0.151 4.191 4.340 0.003 0.000 0.203 294 Q C 1.743 177.725 176.000 -0.030 0.000 0.970 294 Q CA 2.048 57.839 55.803 -0.019 0.000 0.865 294 Q CB 0.015 28.740 28.738 -0.021 0.000 0.922 294 Q HN 0.688 nan 8.270 nan 0.000 0.445 295 D N 0.312 120.695 120.400 -0.028 0.000 2.084 295 D HA -0.176 4.466 4.640 0.003 0.000 0.196 295 D C 2.049 178.341 176.300 -0.013 0.000 0.985 295 D CA 0.845 54.832 54.000 -0.022 0.000 0.826 295 D CB -0.716 40.069 40.800 -0.025 0.000 0.978 295 D HN 0.232 nan 8.370 nan 0.000 0.456 296 L N -0.233 120.980 121.223 -0.017 0.000 2.083 296 L HA -0.144 4.198 4.340 0.003 0.000 0.209 296 L C 2.727 179.593 176.870 -0.007 0.000 1.083 296 L CA 0.567 55.397 54.840 -0.016 0.000 0.752 296 L CB -0.521 41.519 42.059 -0.032 0.000 0.899 296 L HN 0.076 nan 8.230 nan 0.000 0.433 297 L N 0.578 121.803 121.223 0.003 0.000 1.970 297 L HA -0.205 4.137 4.340 0.003 0.000 0.212 297 L C 2.684 179.574 176.870 0.033 0.000 1.071 297 L CA 2.252 57.115 54.840 0.037 0.000 0.751 297 L CB -0.987 41.087 42.059 0.026 0.000 0.889 297 L HN 0.148 nan 8.230 nan 0.000 0.432 298 A N -0.806 122.016 122.820 0.004 0.000 1.917 298 A HA -0.315 4.007 4.320 0.003 0.000 0.219 298 A C 2.350 179.944 177.584 0.015 0.000 1.182 298 A CA 2.034 54.072 52.037 0.001 0.000 0.633 298 A CB -0.922 18.069 19.000 -0.014 0.000 0.819 298 A HN 0.695 nan 8.150 nan 0.000 0.448 299 E N -0.160 120.049 120.200 0.015 0.000 2.110 299 E HA -0.226 4.126 4.350 0.003 0.000 0.193 299 E C 1.939 178.554 176.600 0.026 0.000 0.988 299 E CA 1.472 57.884 56.400 0.020 0.000 0.804 299 E CB -0.111 29.601 29.700 0.020 0.000 0.745 299 E HN 0.643 nan 8.360 nan 0.000 0.458 300 K N -0.080 120.337 120.400 0.030 0.000 2.155 300 K HA -0.072 4.250 4.320 0.003 0.000 0.203 300 K C 2.126 178.778 176.600 0.086 0.000 1.052 300 K CA 1.044 57.360 56.287 0.048 0.000 0.948 300 K CB 0.172 32.700 32.500 0.047 0.000 0.728 300 K HN 0.056 nan 8.250 nan 0.000 0.448 301 V N 1.790 121.747 119.914 0.072 0.000 2.358 301 V HA -0.207 3.915 4.120 0.003 0.000 0.246 301 V C 2.145 178.265 176.094 0.044 0.000 1.047 301 V CA 1.519 63.847 62.300 0.048 0.000 1.035 301 V CB -0.378 31.457 31.823 0.019 0.000 0.658 301 V HN 0.238 nan 8.190 nan 0.000 0.452 302 L N 0.268 121.512 121.223 0.037 0.000 2.109 302 L HA -0.028 4.314 4.340 0.003 0.000 0.207 302 L C 2.739 179.630 176.870 0.034 0.000 1.086 302 L CA 1.302 56.161 54.840 0.032 0.000 0.760 302 L CB -0.897 41.177 42.059 0.025 0.000 0.910 302 L HN 0.314 nan 8.230 nan 0.000 0.437 303 A N 0.293 123.134 122.820 0.036 0.000 1.978 303 A HA -0.093 4.229 4.320 0.003 0.000 0.220 303 A C 2.052 179.661 177.584 0.041 0.000 1.170 303 A CA 1.452 53.509 52.037 0.035 0.000 0.636 303 A CB -1.092 17.926 19.000 0.030 0.000 0.810 303 A HN 0.575 nan 8.150 nan 0.000 0.448 304 G N -1.102 107.729 108.800 0.052 0.000 2.180 304 G HA2 -0.387 3.576 3.960 0.003 0.000 0.263 304 G HA3 -0.387 3.576 3.960 0.003 0.000 0.263 304 G C 0.935 175.874 174.900 0.065 0.000 0.989 304 G CA 1.348 46.483 45.100 0.060 0.000 0.692 304 G HN 0.626 nan 8.290 nan 0.000 0.526 305 K N 0.411 120.848 120.400 0.063 0.000 1.975 305 K HA 0.099 4.421 4.320 0.003 0.000 0.210 305 K C 1.786 178.442 176.600 0.093 0.000 1.041 305 K CA 1.372 57.695 56.287 0.060 0.000 0.942 305 K CB -0.209 32.313 32.500 0.037 0.000 0.729 305 K HN 0.639 nan 8.250 nan 0.000 0.439 306 S N 1.858 117.634 115.700 0.127 0.000 2.438 306 S HA 0.273 4.745 4.470 0.003 0.000 0.293 306 S C -0.364 174.426 174.600 0.318 0.000 1.141 306 S CA -0.984 57.354 58.200 0.230 0.000 1.080 306 S CB 1.197 64.550 63.200 0.255 0.000 0.978 306 S HN -0.042 nan 8.310 nan 0.000 0.479 307 K N 3.079 123.643 120.400 0.274 0.000 2.218 307 K HA 0.360 4.682 4.320 0.003 0.000 0.276 307 K C 1.200 177.922 176.600 0.202 0.000 1.022 307 K CA -0.492 55.906 56.287 0.184 0.000 0.946 307 K CB 1.002 33.580 32.500 0.130 0.000 1.000 307 K HN 0.701 nan 8.250 nan 0.000 0.468 308 I N 1.851 122.305 120.570 -0.193 0.000 2.315 308 I HA -0.267 3.905 4.170 0.003 0.000 0.248 308 I C 2.194 178.288 176.117 -0.039 0.000 1.117 308 I CA 1.119 62.129 61.300 -0.483 0.000 1.404 308 I CB -0.155 37.041 38.000 -1.339 0.000 1.071 308 I HN 0.660 nan 8.210 nan 0.000 0.419 309 E N 0.918 121.179 120.200 0.102 0.000 2.331 309 E HA -0.255 4.097 4.350 0.003 0.000 0.199 309 E C 0.770 177.450 176.600 0.133 0.000 1.008 309 E CA 1.303 57.832 56.400 0.216 0.000 0.843 309 E CB -0.426 29.412 29.700 0.231 0.000 0.761 309 E HN 0.536 nan 8.360 nan 0.000 0.507 310 D N -0.320 120.147 120.400 0.112 0.000 2.289 310 D HA -0.031 4.611 4.640 0.003 0.000 0.207 310 D C 1.076 177.266 176.300 -0.183 0.000 0.966 310 D CA 0.690 54.656 54.000 -0.056 0.000 0.868 310 D CB -0.070 40.639 40.800 -0.152 0.000 0.943 310 D HN 0.367 nan 8.370 nan 0.000 0.514 311 Y N -1.214 119.146 120.300 0.101 0.000 2.524 311 Y HA 0.217 4.768 4.550 0.003 0.000 0.270 311 Y C 0.336 176.064 175.900 -0.287 0.000 1.094 311 Y CA 0.028 58.130 58.100 0.004 0.000 1.276 311 Y CB 0.531 39.140 38.460 0.248 0.000 1.130 311 Y HN -0.233 nan 8.280 nan 0.000 0.536 312 F N 1.402 121.482 119.950 0.217 0.000 2.824 312 F HA 0.365 4.895 4.527 0.005 0.000 0.375 312 F C -1.942 173.944 175.800 0.142 0.000 1.190 312 F CA -2.966 55.151 58.000 0.194 0.000 1.180 312 F CB 1.253 40.422 39.000 0.282 0.000 1.477 312 F HN -0.208 nan 8.300 nan 0.000 0.542 313 P HA -0.245 nan 4.420 nan 0.000 0.218 313 P C 1.157 178.546 177.300 0.149 0.000 1.146 313 P CA 1.632 64.811 63.100 0.131 0.000 0.813 313 P CB 0.250 31.992 31.700 0.070 0.000 0.778 314 E N -0.275 120.060 120.200 0.225 0.000 2.204 314 E HA -0.207 4.146 4.350 0.003 0.000 0.195 314 E C 1.905 178.622 176.600 0.195 0.000 0.990 314 E CA 0.745 57.291 56.400 0.243 0.000 0.821 314 E CB -1.499 28.404 29.700 0.339 0.000 0.750 314 E HN 0.227 nan 8.360 nan 0.000 0.477 315 F N 2.598 122.448 119.950 -0.166 0.000 2.307 315 F HA -0.071 4.455 4.527 -0.001 0.000 0.301 315 F C 2.293 177.964 175.800 -0.215 0.000 1.076 315 F CA 1.042 58.645 58.000 -0.662 0.000 1.383 315 F CB -0.245 38.138 39.000 -1.027 0.000 1.055 315 F HN 0.094 nan 8.300 nan 0.000 0.526 316 A N 0.502 123.228 122.820 -0.157 0.000 1.933 316 A HA -0.145 4.178 4.320 0.003 0.000 0.218 316 A C 2.287 179.781 177.584 -0.150 0.000 1.175 316 A CA 1.214 53.151 52.037 -0.167 0.000 0.628 316 A CB -0.460 18.519 19.000 -0.036 0.000 0.814 316 A HN 0.286 nan 8.150 nan 0.000 0.444 317 R N -1.747 118.722 120.500 -0.052 0.000 2.148 317 R HA 0.007 4.349 4.340 0.003 0.000 0.223 317 R C 0.094 176.390 176.300 -0.006 0.000 1.088 317 R CA 0.068 56.164 56.100 -0.005 0.000 0.985 317 R CB -0.931 29.409 30.300 0.067 0.000 0.880 317 R HN 0.581 nan 8.270 nan 0.000 0.451 318 Y N 2.492 122.686 120.300 -0.178 0.000 2.632 318 Y HA -0.065 4.486 4.550 0.001 0.000 0.329 318 Y C 0.455 176.251 175.900 -0.172 0.000 1.174 318 Y CA 0.044 58.070 58.100 -0.123 0.000 1.469 318 Y CB 0.457 38.871 38.460 -0.076 0.000 1.242 318 Y HN -0.009 nan 8.280 nan 0.000 0.540 319 T N 1.948 116.191 114.554 -0.518 0.000 2.885 319 T HA 0.291 4.644 4.350 0.003 0.000 0.285 319 T C -0.095 174.203 174.700 -0.670 0.000 1.019 319 T CA -1.008 60.834 62.100 -0.430 0.000 1.010 319 T CB 1.453 70.169 68.868 -0.254 0.000 1.022 319 T HN 0.632 nan 8.240 nan 0.000 0.466 320 T N 3.982 118.321 114.554 -0.358 0.000 2.916 320 T HA 0.341 4.693 4.350 0.003 0.000 0.303 320 T C -1.809 172.730 174.700 -0.268 0.000 1.025 320 T CA -1.120 60.824 62.100 -0.260 0.000 1.142 320 T CB -0.198 68.620 68.868 -0.083 0.000 0.947 320 T HN 0.668 nan 8.240 nan 0.000 0.544 321 P HA 0.178 nan 4.420 nan 0.000 0.271 321 P C 0.629 177.819 177.300 -0.184 0.000 1.244 321 P CA -0.319 62.663 63.100 -0.198 0.000 0.793 321 P CB 0.772 32.381 31.700 -0.151 0.000 0.984 322 E N 0.936 121.060 120.200 -0.127 0.000 2.021 322 E HA -0.133 4.219 4.350 0.003 0.000 0.189 322 E C 1.420 177.962 176.600 -0.098 0.000 0.980 322 E CA 1.381 57.723 56.400 -0.097 0.000 0.803 322 E CB -0.816 28.846 29.700 -0.063 0.000 0.766 322 E HN 0.644 nan 8.360 nan 0.000 0.449 323 D N 1.470 121.821 120.400 -0.081 0.000 2.403 323 D HA -0.048 4.594 4.640 0.003 0.000 0.227 323 D C 0.327 176.579 176.300 -0.080 0.000 0.995 323 D CA 0.299 54.269 54.000 -0.049 0.000 0.928 323 D CB -0.293 40.504 40.800 -0.005 0.000 0.887 323 D HN -0.055 nan 8.370 nan 0.000 0.529 324 A N 1.221 123.899 122.820 -0.237 0.000 2.566 324 A HA 0.252 4.574 4.320 0.003 0.000 0.245 324 A C 0.757 178.278 177.584 -0.105 0.000 1.056 324 A CA 0.426 52.199 52.037 -0.441 0.000 0.757 324 A CB -0.201 18.405 19.000 -0.657 0.000 0.979 324 A HN 0.329 nan 8.150 nan 0.000 0.508 325 T N 2.320 116.937 114.554 0.104 0.000 3.253 325 T HA 0.557 4.909 4.350 0.003 0.000 0.391 325 T C -2.478 172.321 174.700 0.166 0.000 1.527 325 T CA -1.543 60.632 62.100 0.126 0.000 1.268 325 T CB 0.253 69.206 68.868 0.141 0.000 1.126 325 T HN 0.438 nan 8.240 nan 0.000 0.620 326 P HA 0.203 nan 4.420 nan 0.000 0.268 326 P C 0.387 177.720 177.300 0.055 0.000 1.208 326 P CA -0.302 62.849 63.100 0.085 0.000 0.777 326 P CB 0.591 32.317 31.700 0.043 0.000 0.875 327 E N 2.120 122.337 120.200 0.029 0.000 2.392 327 E HA 0.158 4.510 4.350 0.003 0.000 0.256 327 E C -2.050 174.558 176.600 0.013 0.000 1.145 327 E CA -1.601 54.810 56.400 0.018 0.000 0.929 327 E CB -0.617 29.081 29.700 -0.004 0.000 0.998 327 E HN 0.293 nan 8.360 nan 0.000 0.442 328 P HA 0.094 nan 4.420 nan 0.000 0.266 328 P C 0.117 177.420 177.300 0.005 0.000 1.215 328 P CA 0.642 63.748 63.100 0.009 0.000 0.763 328 P CB 0.303 32.008 31.700 0.009 0.000 0.806 329 G N 2.132 110.936 108.800 0.006 0.000 2.225 329 G HA2 -0.268 3.694 3.960 0.003 0.000 0.264 329 G HA3 -0.268 3.694 3.960 0.003 0.000 0.264 329 G C -0.036 174.866 174.900 0.002 0.000 1.060 329 G CA -0.229 44.873 45.100 0.004 0.000 0.833 329 G HN 0.624 nan 8.290 nan 0.000 0.498 330 E N 0.616 120.817 120.200 0.002 0.000 2.174 330 E HA 0.329 4.682 4.350 0.003 0.000 0.282 330 E C -0.108 176.495 176.600 0.006 0.000 0.992 330 E CA -0.852 55.547 56.400 -0.001 0.000 0.803 330 E CB 0.572 30.267 29.700 -0.008 0.000 1.090 330 E HN 0.209 nan 8.360 nan 0.000 0.396 331 D N 5.954 126.358 120.400 0.007 0.000 2.493 331 D HA -0.033 4.609 4.640 0.003 0.000 0.240 331 D C -1.323 174.992 176.300 0.024 0.000 1.142 331 D CA -1.327 52.682 54.000 0.015 0.000 0.872 331 D CB 1.335 42.145 40.800 0.017 0.000 1.173 331 D HN 0.384 nan 8.370 nan 0.000 0.467 332 P HA -0.165 nan 4.420 nan 0.000 0.218 332 P C 0.987 178.325 177.300 0.063 0.000 1.146 332 P CA 1.099 64.221 63.100 0.036 0.000 0.813 332 P CB 0.271 31.984 31.700 0.021 0.000 0.778 333 R N -0.492 120.047 120.500 0.064 0.000 2.119 333 R HA 0.017 4.359 4.340 0.003 0.000 0.222 333 R C 2.401 178.761 176.300 0.099 0.000 1.088 333 R CA 0.750 56.908 56.100 0.097 0.000 0.984 333 R CB -0.863 29.486 30.300 0.082 0.000 0.884 333 R HN 0.101 nan 8.270 nan 0.000 0.447 334 V N 0.943 120.891 119.914 0.056 0.000 2.358 334 V HA -0.221 3.901 4.120 0.003 0.000 0.246 334 V C 2.115 178.230 176.094 0.034 0.000 1.047 334 V CA 2.187 64.502 62.300 0.024 0.000 1.035 334 V CB -0.575 31.244 31.823 -0.007 0.000 0.658 334 V HN 0.391 nan 8.190 nan 0.000 0.452 335 T N 0.019 114.613 114.554 0.066 0.000 2.622 335 T HA -0.283 4.069 4.350 0.003 0.000 0.266 335 T C 2.011 176.879 174.700 0.280 0.000 1.047 335 T CA 1.907 64.092 62.100 0.141 0.000 1.159 335 T CB -0.362 68.580 68.868 0.122 0.000 0.863 335 T HN 0.376 nan 8.240 nan 0.000 0.422 336 R N 1.161 121.814 120.500 0.256 0.000 2.103 336 R HA -0.155 4.187 4.340 0.003 0.000 0.242 336 R C 2.574 179.180 176.300 0.510 0.000 1.142 336 R CA 1.677 58.014 56.100 0.395 0.000 0.960 336 R CB -0.546 29.936 30.300 0.303 0.000 0.858 336 R HN 0.419 nan 8.270 nan 0.000 0.439 337 A N 2.047 125.057 122.820 0.318 0.000 1.841 337 A HA -0.222 4.101 4.320 0.003 0.000 0.214 337 A C 2.041 179.716 177.584 0.152 0.000 1.195 337 A CA 1.899 54.031 52.037 0.157 0.000 0.611 337 A CB -0.562 18.404 19.000 -0.057 0.000 0.835 337 A HN 0.578 nan 8.150 nan 0.000 0.443 338 K N -1.983 118.457 120.400 0.067 0.000 2.097 338 K HA -0.189 4.133 4.320 0.003 0.000 0.206 338 K C 1.815 178.514 176.600 0.166 0.000 1.049 338 K CA 1.851 58.134 56.287 -0.006 0.000 0.933 338 K CB -0.585 31.678 32.500 -0.395 0.000 0.717 338 K HN 0.439 nan 8.250 nan 0.000 0.442 339 Y N 0.398 120.847 120.300 0.248 0.000 2.242 339 Y HA -0.126 4.423 4.550 -0.001 0.000 0.291 339 Y C 2.206 178.240 175.900 0.224 0.000 1.137 339 Y CA 1.288 59.616 58.100 0.381 0.000 1.181 339 Y CB -0.356 38.346 38.460 0.403 0.000 0.989 339 Y HN 0.128 nan 8.280 nan 0.000 0.527 340 F N 0.362 120.327 119.950 0.026 0.000 2.069 340 F HA -0.261 4.267 4.527 0.002 0.000 0.298 340 F C 2.017 177.663 175.800 -0.257 0.000 1.113 340 F CA 1.588 59.226 58.000 -0.603 0.000 1.214 340 F CB -0.748 37.916 39.000 -0.561 0.000 0.978 340 F HN -0.048 nan 8.300 nan 0.000 0.474 341 I N 0.282 120.708 120.570 -0.240 0.000 2.264 341 I HA -0.307 3.865 4.170 0.003 0.000 0.248 341 I C 2.765 178.817 176.117 -0.108 0.000 1.111 341 I CA 1.539 62.679 61.300 -0.267 0.000 1.382 341 I CB -0.556 37.426 38.000 -0.030 0.000 1.060 341 I HN 0.176 nan 8.210 nan 0.000 0.418 342 R N 0.941 121.430 120.500 -0.019 0.000 2.081 342 R HA -0.195 4.147 4.340 0.003 0.000 0.235 342 R C 1.641 177.921 176.300 -0.034 0.000 1.131 342 R CA 1.974 58.055 56.100 -0.031 0.000 0.960 342 R CB -0.171 30.067 30.300 -0.105 0.000 0.856 342 R HN 0.281 nan 8.270 nan 0.000 0.436 343 D N 0.512 120.873 120.400 -0.065 0.000 2.264 343 D HA -0.113 4.529 4.640 0.003 0.000 0.208 343 D C 1.637 177.828 176.300 -0.182 0.000 0.966 343 D CA 0.729 54.696 54.000 -0.055 0.000 0.864 343 D CB -0.034 40.821 40.800 0.092 0.000 0.933 343 D HN 0.285 nan 8.370 nan 0.000 0.499 344 E N -0.409 119.564 120.200 -0.378 0.000 2.150 344 E HA -0.098 4.254 4.350 0.003 0.000 0.193 344 E C 1.762 178.116 176.600 -0.410 0.000 0.985 344 E CA 0.536 56.659 56.400 -0.462 0.000 0.814 344 E CB -0.164 29.113 29.700 -0.705 0.000 0.752 344 E HN 0.392 nan 8.360 nan 0.000 0.466 345 F N 0.440 120.228 119.950 -0.270 0.000 2.335 345 F HA 0.034 4.562 4.527 0.002 0.000 0.296 345 F C 2.276 177.961 175.800 -0.192 0.000 1.091 345 F CA 0.402 58.221 58.000 -0.302 0.000 1.399 345 F CB -0.163 38.468 39.000 -0.615 0.000 1.067 345 F HN -0.077 nan 8.300 nan 0.000 0.520 346 L N -0.487 120.719 121.223 -0.029 0.000 2.156 346 L HA -0.135 4.208 4.340 0.003 0.000 0.208 346 L C 2.418 179.246 176.870 -0.069 0.000 1.095 346 L CA 1.027 55.826 54.840 -0.068 0.000 0.770 346 L CB -0.515 41.515 42.059 -0.048 0.000 0.914 346 L HN 0.041 nan 8.230 nan 0.000 0.439 347 R N 0.122 120.587 120.500 -0.057 0.000 2.120 347 R HA -0.127 4.216 4.340 0.003 0.000 0.234 347 R C 2.200 178.475 176.300 -0.042 0.000 1.123 347 R CA 1.258 57.334 56.100 -0.040 0.000 0.975 347 R CB -0.258 30.017 30.300 -0.041 0.000 0.866 347 R HN 0.376 nan 8.270 nan 0.000 0.446 348 I N 0.193 120.733 120.570 -0.050 0.000 2.233 348 I HA -0.228 3.944 4.170 0.003 0.000 0.243 348 I C 2.480 178.464 176.117 -0.222 0.000 1.093 348 I CA 1.365 62.632 61.300 -0.054 0.000 1.380 348 I CB -0.359 37.667 38.000 0.044 0.000 1.067 348 I HN 0.189 nan 8.210 nan 0.000 0.413 349 S N -0.282 115.136 115.700 -0.471 0.000 2.406 349 S HA -0.125 4.347 4.470 0.003 0.000 0.228 349 S C 1.942 176.387 174.600 -0.258 0.000 1.020 349 S CA 1.474 59.056 58.200 -1.029 0.000 0.965 349 S CB -0.815 61.636 63.200 -1.250 0.000 0.798 349 S HN 0.331 nan 8.310 nan 0.000 0.488 350 T N 2.635 117.116 114.554 -0.122 0.000 2.777 350 T HA 0.154 4.506 4.350 0.003 0.000 0.266 350 T C 1.871 176.611 174.700 0.065 0.000 1.040 350 T CA 1.257 63.355 62.100 -0.003 0.000 1.141 350 T CB -0.645 68.220 68.868 -0.006 0.000 0.868 350 T HN 0.625 nan 8.240 nan 0.000 0.444 351 A N 1.404 124.264 122.820 0.066 0.000 2.255 351 A HA 0.386 4.708 4.320 0.003 0.000 0.206 351 A C 0.905 178.565 177.584 0.127 0.000 1.193 351 A CA 0.416 52.504 52.037 0.084 0.000 0.794 351 A CB -0.444 18.592 19.000 0.060 0.000 0.794 351 A HN 0.576 nan 8.150 nan 0.000 0.481 352 S N -5.142 110.686 115.700 0.213 0.000 2.686 352 S HA 0.544 5.016 4.470 0.003 0.000 0.273 352 S C 0.271 175.031 174.600 0.267 0.000 1.060 352 S CA 0.158 58.473 58.200 0.192 0.000 0.845 352 S CB 0.637 63.919 63.200 0.136 0.000 1.086 352 S HN 1.827 nan 8.310 nan 0.000 0.461 353 G N 0.638 109.492 108.800 0.091 0.000 2.617 353 G HA2 -0.001 3.962 3.960 0.003 0.000 0.197 353 G HA3 -0.001 3.962 3.960 0.003 0.000 0.197 353 G C -0.301 174.608 174.900 0.016 0.000 1.017 353 G CA 0.483 45.636 45.100 0.087 0.000 0.713 353 G HN 1.648 nan 8.290 nan 0.000 0.481 354 D N -0.310 120.106 120.400 0.027 0.000 2.697 354 D HA 0.055 4.697 4.640 0.003 0.000 0.238 354 D C 1.668 177.954 176.300 -0.025 0.000 1.152 354 D CA 2.585 56.586 54.000 0.001 0.000 0.666 354 D CB -1.567 39.219 40.800 -0.024 0.000 1.037 354 D HN 2.039 nan 8.370 nan 0.000 0.423 355 G N -0.244 108.526 108.800 -0.050 0.000 2.269 355 G HA2 -0.458 3.504 3.960 0.003 0.000 0.277 355 G HA3 -0.458 3.504 3.960 0.003 0.000 0.277 355 G C 1.073 175.853 174.900 -0.199 0.000 1.008 355 G CA 0.994 46.030 45.100 -0.107 0.000 0.774 355 G HN 0.597 nan 8.290 nan 0.000 0.511 356 R N -0.395 119.977 120.500 -0.214 0.000 2.189 356 R HA 0.231 4.573 4.340 0.003 0.000 0.203 356 R C 1.166 177.349 176.300 -0.195 0.000 1.012 356 R CA 1.204 57.191 56.100 -0.189 0.000 1.015 356 R CB 0.191 30.342 30.300 -0.249 0.000 0.938 356 R HN 0.896 nan 8.270 nan 0.000 0.472 357 H N -4.441 114.326 119.070 -0.506 0.000 2.990 357 H HA 0.366 4.924 4.556 0.004 0.000 0.336 357 H C -1.598 173.422 175.328 -0.513 0.000 1.306 357 H CA -1.335 54.479 56.048 -0.389 0.000 1.118 357 H CB 0.984 30.584 29.762 -0.270 0.000 1.856 357 H HN -0.218 nan 8.280 nan 0.000 0.538 358 Y N -0.702 119.721 120.300 0.206 0.000 2.609 358 Y HA 0.522 5.074 4.550 0.004 0.000 0.342 358 Y C -0.713 175.085 175.900 -0.171 0.000 1.058 358 Y CA -1.114 56.977 58.100 -0.015 0.000 1.055 358 Y CB 2.243 40.542 38.460 -0.268 0.000 1.292 358 Y HN 0.840 nan 8.280 nan 0.000 0.476 359 C N 2.098 121.243 119.300 -0.260 0.000 2.340 359 C HA 0.685 5.147 4.460 0.003 0.000 0.323 359 C C -1.578 173.182 174.990 -0.385 0.000 1.260 359 C CA -0.853 57.989 59.018 -0.293 0.000 1.464 359 C CB -1.245 26.281 27.740 -0.356 0.000 2.156 359 C HN 0.684 nan 8.230 nan 0.000 0.476 360 Y N 6.135 126.471 120.300 0.060 0.000 2.464 360 Y HA 0.425 4.976 4.550 0.002 0.000 0.326 360 Y C -2.152 173.752 175.900 0.007 0.000 0.969 360 Y CA -2.607 55.511 58.100 0.030 0.000 1.270 360 Y CB 0.606 39.138 38.460 0.119 0.000 1.103 360 Y HN 0.555 nan 8.280 nan 0.000 0.491 361 P HA 0.265 nan 4.420 nan 0.000 0.277 361 P C -0.849 176.227 177.300 -0.373 0.000 1.240 361 P CA -0.168 62.822 63.100 -0.184 0.000 0.798 361 P CB 0.901 32.401 31.700 -0.334 0.000 0.979 362 H N 1.032 119.967 119.070 -0.225 0.000 3.042 362 H HA 0.237 4.795 4.556 0.003 0.000 0.345 362 H C -0.800 174.325 175.328 -0.339 0.000 1.052 362 H CA -0.363 55.543 56.048 -0.238 0.000 1.311 362 H CB 0.706 30.416 29.762 -0.088 0.000 1.810 362 H HN 0.275 nan 8.280 nan 0.000 0.505 363 F N 2.690 122.602 119.950 -0.065 0.000 2.472 363 F HA 0.195 4.729 4.527 0.012 0.000 0.364 363 F C 1.381 177.104 175.800 -0.129 0.000 1.090 363 F CA -0.027 57.903 58.000 -0.116 0.000 1.188 363 F CB 0.835 39.748 39.000 -0.145 0.000 1.105 363 F HN 0.383 nan 8.300 nan 0.000 0.536 364 T N -0.065 114.494 114.554 0.007 0.000 2.864 364 T HA 0.647 5.000 4.350 0.003 0.000 0.289 364 T C -1.148 173.503 174.700 -0.082 0.000 1.082 364 T CA -0.976 61.047 62.100 -0.128 0.000 1.009 364 T CB 1.791 70.434 68.868 -0.376 0.000 1.234 364 T HN 0.752 nan 8.240 nan 0.000 0.526 365 C N 1.490 120.723 119.300 -0.113 0.000 2.892 365 C HA 0.776 5.238 4.460 0.003 0.000 0.360 365 C C 1.510 176.436 174.990 -0.106 0.000 1.054 365 C CA 0.113 59.078 59.018 -0.087 0.000 1.326 365 C CB -0.417 27.282 27.740 -0.068 0.000 1.806 365 C HN 1.212 nan 8.230 nan 0.000 0.490 366 A N 3.445 126.206 122.820 -0.098 0.000 2.015 366 A HA -0.022 4.300 4.320 0.003 0.000 0.219 366 A C 1.945 179.463 177.584 -0.110 0.000 1.163 366 A CA 2.229 54.207 52.037 -0.099 0.000 0.646 366 A CB -0.420 18.537 19.000 -0.071 0.000 0.806 366 A HN 1.821 nan 8.150 nan 0.000 0.448 367 V N -2.104 117.742 119.914 -0.114 0.000 2.809 367 V HA -0.011 4.111 4.120 0.003 0.000 0.256 367 V C 0.652 176.678 176.094 -0.114 0.000 1.080 367 V CA 1.274 63.495 62.300 -0.132 0.000 1.102 367 V CB -0.654 31.069 31.823 -0.167 0.000 0.705 367 V HN 0.410 nan 8.190 nan 0.000 0.475 368 D N 1.139 121.479 120.400 -0.099 0.000 2.411 368 D HA 0.199 4.841 4.640 0.003 0.000 0.225 368 D C 1.195 177.442 176.300 -0.090 0.000 1.156 368 D CA 0.304 54.255 54.000 -0.082 0.000 0.874 368 D CB 1.396 42.155 40.800 -0.068 0.000 1.034 368 D HN 0.281 nan 8.370 nan 0.000 0.502 369 T N 2.873 117.373 114.554 -0.090 0.000 2.929 369 T HA -0.123 4.229 4.350 0.003 0.000 0.271 369 T C 1.391 176.038 174.700 -0.088 0.000 1.085 369 T CA 0.897 62.935 62.100 -0.103 0.000 1.125 369 T CB 0.290 69.096 68.868 -0.103 0.000 0.874 369 T HN 0.438 nan 8.240 nan 0.000 0.494 370 E N 1.551 121.711 120.200 -0.066 0.000 2.060 370 E HA -0.020 4.332 4.350 0.003 0.000 0.189 370 E C 2.084 178.658 176.600 -0.045 0.000 0.974 370 E CA 0.737 57.108 56.400 -0.048 0.000 0.808 370 E CB -0.711 28.969 29.700 -0.034 0.000 0.768 370 E HN 0.513 nan 8.360 nan 0.000 0.453 371 N N 0.847 119.514 118.700 -0.054 0.000 2.149 371 N HA -0.139 4.603 4.740 0.003 0.000 0.188 371 N C 1.647 177.106 175.510 -0.085 0.000 1.019 371 N CA 1.025 54.038 53.050 -0.060 0.000 0.857 371 N CB 0.044 38.490 38.487 -0.069 0.000 0.997 371 N HN -0.017 nan 8.380 nan 0.000 0.426 372 I N 0.701 121.211 120.570 -0.100 0.000 2.286 372 I HA -0.119 4.053 4.170 0.003 0.000 0.245 372 I C 2.422 178.520 176.117 -0.031 0.000 1.104 372 I CA 0.871 62.103 61.300 -0.112 0.000 1.397 372 I CB -1.358 36.559 38.000 -0.139 0.000 1.072 372 I HN 0.350 nan 8.210 nan 0.000 0.417 373 R N 1.344 121.827 120.500 -0.028 0.000 2.083 373 R HA -0.220 4.122 4.340 0.003 0.000 0.237 373 R C 2.540 178.890 176.300 0.083 0.000 1.137 373 R CA 1.719 57.844 56.100 0.042 0.000 0.951 373 R CB -0.291 30.008 30.300 -0.002 0.000 0.851 373 R HN 0.241 nan 8.270 nan 0.000 0.434 374 R N 0.831 121.348 120.500 0.029 0.000 2.088 374 R HA -0.139 4.203 4.340 0.003 0.000 0.232 374 R C 2.271 178.584 176.300 0.021 0.000 1.136 374 R CA 2.493 58.608 56.100 0.025 0.000 0.926 374 R CB -0.733 29.573 30.300 0.010 0.000 0.837 374 R HN 0.318 nan 8.270 nan 0.000 0.429 375 V N -1.157 118.747 119.914 -0.016 0.000 2.515 375 V HA -0.149 3.973 4.120 0.003 0.000 0.250 375 V C 2.217 178.266 176.094 -0.075 0.000 1.058 375 V CA 1.779 64.035 62.300 -0.074 0.000 1.064 375 V CB -1.124 30.559 31.823 -0.234 0.000 0.675 375 V HN 0.340 nan 8.190 nan 0.000 0.461 376 F N 2.734 122.617 119.950 -0.111 0.000 2.171 376 F HA -0.069 4.460 4.527 0.002 0.000 0.300 376 F C 2.020 177.804 175.800 -0.028 0.000 1.090 376 F CA 2.122 60.100 58.000 -0.037 0.000 1.293 376 F CB -0.712 38.288 39.000 0.001 0.000 1.013 376 F HN 0.249 nan 8.300 nan 0.000 0.486 377 N N -0.265 118.382 118.700 -0.087 0.000 2.188 377 N HA -0.199 4.543 4.740 0.003 0.000 0.184 377 N C 1.494 176.913 175.510 -0.151 0.000 1.018 377 N CA 0.955 53.914 53.050 -0.151 0.000 0.858 377 N CB -0.248 38.230 38.487 -0.015 0.000 0.989 377 N HN 0.253 nan 8.380 nan 0.000 0.426 378 D N 0.493 120.846 120.400 -0.079 0.000 2.190 378 D HA -0.122 4.520 4.640 0.003 0.000 0.200 378 D C 1.703 177.961 176.300 -0.069 0.000 0.992 378 D CA 0.907 54.900 54.000 -0.012 0.000 0.854 378 D CB 0.018 40.900 40.800 0.136 0.000 0.936 378 D HN 0.373 nan 8.370 nan 0.000 0.462 379 C N -0.072 119.114 119.300 -0.190 0.000 2.507 379 C HA 0.128 4.590 4.460 0.003 0.000 0.280 379 C C 2.520 177.340 174.990 -0.284 0.000 1.345 379 C CA -0.378 58.508 59.018 -0.220 0.000 1.736 379 C CB -0.583 27.038 27.740 -0.198 0.000 2.060 379 C HN 0.334 nan 8.230 nan 0.000 0.498 380 R N 1.474 121.721 120.500 -0.421 0.000 2.133 380 R HA -0.232 4.110 4.340 0.003 0.000 0.247 380 R C 1.664 177.844 176.300 -0.199 0.000 1.151 380 R CA 2.267 58.169 56.100 -0.330 0.000 0.971 380 R CB -0.577 29.521 30.300 -0.337 0.000 0.866 380 R HN 0.668 nan 8.270 nan 0.000 0.447 381 D N 0.630 120.927 120.400 -0.172 0.000 2.120 381 D HA -0.183 4.459 4.640 0.003 0.000 0.191 381 D C 1.727 177.941 176.300 -0.144 0.000 0.994 381 D CA 1.855 55.778 54.000 -0.128 0.000 0.838 381 D CB -0.068 40.670 40.800 -0.102 0.000 0.976 381 D HN 0.199 nan 8.370 nan 0.000 0.447 382 I N 0.134 120.591 120.570 -0.188 0.000 2.361 382 I HA -0.173 3.999 4.170 0.003 0.000 0.251 382 I C 2.381 178.396 176.117 -0.171 0.000 1.133 382 I CA 0.694 61.852 61.300 -0.235 0.000 1.413 382 I CB -0.480 37.224 38.000 -0.494 0.000 1.073 382 I HN 0.176 nan 8.210 nan 0.000 0.424 383 I N 0.600 121.064 120.570 -0.177 0.000 2.361 383 I HA -0.285 3.887 4.170 0.003 0.000 0.251 383 I C 2.696 178.716 176.117 -0.161 0.000 1.133 383 I CA 1.198 62.400 61.300 -0.162 0.000 1.413 383 I CB -0.386 37.475 38.000 -0.232 0.000 1.073 383 I HN 0.276 nan 8.210 nan 0.000 0.424 384 Q N 1.460 121.155 119.800 -0.175 0.000 2.016 384 Q HA -0.212 4.130 4.340 0.003 0.000 0.200 384 Q C 2.322 178.337 176.000 0.025 0.000 0.978 384 Q CA 1.709 57.477 55.803 -0.058 0.000 0.833 384 Q CB -0.281 28.413 28.738 -0.074 0.000 0.895 384 Q HN 0.296 nan 8.270 nan 0.000 0.427 385 R N -0.866 119.629 120.500 -0.007 0.000 2.120 385 R HA -0.108 4.234 4.340 0.003 0.000 0.234 385 R C 2.072 178.424 176.300 0.085 0.000 1.123 385 R CA 1.619 57.734 56.100 0.025 0.000 0.975 385 R CB -0.096 30.203 30.300 -0.001 0.000 0.866 385 R HN 0.367 nan 8.270 nan 0.000 0.446 386 M N -1.143 118.517 119.600 0.101 0.000 2.193 386 M HA -0.118 4.364 4.480 0.003 0.000 0.265 386 M C 2.021 178.445 176.300 0.208 0.000 1.071 386 M CA 1.042 56.438 55.300 0.160 0.000 1.140 386 M CB -0.354 32.335 32.600 0.149 0.000 1.369 386 M HN 0.183 nan 8.290 nan 0.000 0.423 387 H N 0.920 120.061 119.070 0.119 0.000 2.561 387 H HA 0.046 4.604 4.556 0.003 0.000 0.278 387 H C 1.561 176.961 175.328 0.119 0.000 1.014 387 H CA 1.010 57.140 56.048 0.137 0.000 1.211 387 H CB -0.040 29.835 29.762 0.188 0.000 1.365 387 H HN 0.350 nan 8.280 nan 0.000 0.594 388 L N -0.967 120.385 121.223 0.215 0.000 2.253 388 L HA 0.041 4.383 4.340 0.003 0.000 0.205 388 L C 2.598 179.573 176.870 0.175 0.000 1.078 388 L CA 0.331 55.244 54.840 0.122 0.000 0.805 388 L CB -0.071 42.008 42.059 0.033 0.000 0.963 388 L HN 0.079 nan 8.230 nan 0.000 0.459 389 R N 0.766 121.369 120.500 0.172 0.000 2.081 389 R HA -0.197 4.145 4.340 0.003 0.000 0.235 389 R C 2.248 178.643 176.300 0.159 0.000 1.131 389 R CA 1.740 57.934 56.100 0.157 0.000 0.960 389 R CB -0.344 30.056 30.300 0.166 0.000 0.856 389 R HN 0.527 nan 8.270 nan 0.000 0.436 390 Q N -0.829 119.080 119.800 0.181 0.000 2.378 390 Q HA -0.125 4.217 4.340 0.003 0.000 0.205 390 Q C 1.409 177.514 176.000 0.174 0.000 0.954 390 Q CA 0.992 56.883 55.803 0.147 0.000 0.901 390 Q CB -0.217 28.590 28.738 0.116 0.000 0.981 390 Q HN 0.382 nan 8.270 nan 0.000 0.483 391 Y N 1.437 121.804 120.300 0.112 0.000 2.457 391 Y HA 0.005 4.557 4.550 0.004 0.000 0.292 391 Y C 1.461 177.389 175.900 0.046 0.000 1.125 391 Y CA 1.309 59.458 58.100 0.082 0.000 1.254 391 Y CB 0.472 38.961 38.460 0.049 0.000 1.012 391 Y HN 0.162 nan 8.280 nan 0.000 0.555 392 E N -0.719 119.610 120.200 0.216 0.000 2.175 392 E HA 0.122 4.474 4.350 0.003 0.000 0.195 392 E C 0.262 176.904 176.600 0.070 0.000 0.934 392 E CA 0.105 56.588 56.400 0.138 0.000 0.870 392 E CB 0.293 30.072 29.700 0.132 0.000 0.838 392 E HN 0.227 nan 8.360 nan 0.000 0.474 393 L N 0.000 121.263 121.223 0.067 0.000 2.949 393 L HA 0.000 4.342 4.340 0.003 0.000 0.249 393 L CA 0.000 54.863 54.840 0.039 0.000 0.813 393 L CB 0.000 42.084 42.059 0.041 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502